vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.01.07  20:40:19
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
   SYSTEM = SAM24 on Si-OH surface
   PREC = Normal
   ENCUT = 400.000
   IBRION = 2
   NSW = 800
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 200
   ALGO = Normal (blocked Davidson)
   ISPIN = 1
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
   LSCALAPACK = .FALSE.
   RWIGS = 1.11 0.73 0.32 0.75 0.77
   NPAR = 4

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE C 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.119   159.560    0.56E-04    0.22E-03    0.45E-07
   0      7    10.119   115.863    0.56E-04    0.21E-03    0.45E-07
   1      7    10.119    88.339    0.34E-03    0.49E-03    0.11E-06
   1      7    10.119    48.592    0.33E-03    0.48E-03    0.11E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.26 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry 
 Optimized for a Real-space Cutoff    1.65 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    10.053    79.467    0.76E-04    0.72E-04    0.56E-06
   0     10    10.053    66.151    0.76E-04    0.72E-04    0.55E-06
   1     10    10.053     8.350    0.25E-03    0.92E-03    0.41E-05
   1     10    10.053     5.531    0.27E-03    0.10E-02    0.45E-05
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry 
 Optimized for a Real-space Cutoff    1.30 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.053   115.676    0.49E-03    0.72E-03    0.18E-06
   0      8    10.053    87.132    0.49E-03    0.71E-03    0.18E-06
   1      7    10.053     4.429    0.32E-03    0.31E-03    0.18E-06
   1      7    10.053     2.733    0.23E-03    0.19E-03    0.20E-06
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0736 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  5       EATOM= -147.1560
 kinetic energy error for atom=    0.0288 (will be added to EATOM!!)
 
 
 POSCAR: SAM24 on Si-OH surface
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.000  0.367  0.269-   3 2.37  51 2.37  14 2.37   2 2.37
   2  0.000  0.435  0.186-   4 2.37  52 2.37  13 2.37   1 2.37
   3  0.250  0.367  0.353-  32 2.37   1 2.37  49 2.37  20 2.37
   4  0.250  0.435  0.103-  47 2.37   2 2.37  50 2.37  35 2.37
   5  0.000  0.639  0.269- 110 1.84  55 2.37   7 2.37  10 2.37
   6  0.000  0.164  0.186-  98 1.84  56 2.37   8 2.37   9 2.37
   7  0.250  0.639  0.353- 111 1.84  28 2.37  53 2.37   5 2.37
   8  0.250  0.164  0.103-  99 1.84  54 2.37   6 2.37  43 2.37
   9  0.000  0.232  0.269-  11 2.37  59 2.37  14 2.37   6 2.37
  10  0.000  0.571  0.186-  12 2.37  60 2.37  13 2.37   5 2.37
  11  0.250  0.232  0.353-  32 2.37   9 2.37  57 2.37  24 2.37
  12  0.250  0.571  0.103-  47 2.37  39 2.37  10 2.37  58 2.37
  13  0.000  0.503  0.269-  15 2.37  63 2.37   2 2.37  10 2.37
  14  0.000  0.300  0.186-  16 2.37  64 2.37   1 2.37   9 2.37
  15  0.250  0.503  0.353-  20 2.37  28 2.37  13 2.37  61 2.37
  16  0.250  0.300  0.103-  35 2.37  43 2.37  14 2.37  62 2.37
  17  0.000  0.367  0.603-  30 2.37  19 2.37  67 2.37  18 2.37
  18  0.000  0.435  0.519-  29 2.37  20 2.37  68 2.37  17 2.37
  19  0.250  0.367  0.686-  17 2.37  65 2.37  48 2.37  36 2.37
  20  0.250  0.435  0.436-  15 2.37  18 2.37  66 2.37   3 2.37
  21  0.000  0.639  0.603- 112 1.84  26 2.37  71 2.37  23 2.37
  22  0.000  0.164  0.519- 100 1.84  72 2.37  24 2.37  25 2.37
  23  0.250  0.639  0.686- 113 1.84  69 2.37  21 2.37  44 2.37
  24  0.250  0.164  0.436- 101 1.84  70 2.37  22 2.37  11 2.37
  25  0.000  0.232  0.603-  30 2.37  27 2.37  75 2.37  22 2.37
  26  0.000  0.571  0.519-  29 2.37  21 2.37  28 2.37  76 2.37
  27  0.250  0.232  0.686-  25 2.37  73 2.37  48 2.37  40 2.37
  28  0.250  0.571  0.436-  15 2.37   7 2.37  26 2.37  74 2.37
  29  0.000  0.503  0.603-  18 2.37  26 2.37  31 2.37  79 2.37
  30  0.000  0.300  0.519-  17 2.37  25 2.37  32 2.37  80 2.37
  31  0.250  0.503  0.686-  29 2.37  77 2.37  44 2.37  36 2.37
  32  0.250  0.300  0.436-   3 2.37  11 2.37  30 2.37  78 2.37
  33  0.000  0.367  0.936-  46 2.37  35 2.37  83 2.37  34 2.37
  34  0.000  0.435  0.853-  45 2.37  36 2.37  84 2.37  33 2.37
  35  0.250  0.367  0.019-  16 2.37  33 2.37  81 2.37   4 2.37
  36  0.250  0.435  0.769-  34 2.37  82 2.37  31 2.37  19 2.37
  37  0.000  0.639  0.936- 114 1.84  42 2.37  87 2.37  39 2.37
  38  0.000  0.164  0.853- 102 1.84  88 2.37  40 2.37  41 2.37
  39  0.250  0.639  0.019- 115 1.84  12 2.37  85 2.37  37 2.37
  40  0.250  0.164  0.769- 103 1.84  86 2.37  38 2.37  27 2.37
  41  0.000  0.232  0.936-  46 2.37  43 2.37  91 2.37  38 2.37
  42  0.000  0.571  0.853-  45 2.37  37 2.37  44 2.37  92 2.37
  43  0.250  0.232  0.019-  16 2.37  41 2.37  89 2.37   8 2.37
  44  0.250  0.571  0.769-  42 2.37  90 2.37  31 2.37  23 2.37
  45  0.000  0.503  0.936-  34 2.37  42 2.37  47 2.37  95 2.37
  46  0.000  0.300  0.853-  33 2.37  41 2.37  48 2.37  96 2.37
  47  0.250  0.503  0.019-   4 2.37  12 2.37  45 2.37  93 2.37
  48  0.250  0.300  0.769-  46 2.37  94 2.37  19 2.37  27 2.37
  49  0.500  0.367  0.269-   3 2.37  51 2.37  62 2.37  50 2.37
  50  0.500  0.435  0.186-   4 2.37  52 2.37  61 2.37  49 2.37
  51  0.750  0.367  0.353-  80 2.37  49 2.37   1 2.37  68 2.37
  52  0.750  0.435  0.103-  95 2.37  50 2.37   2 2.37  83 2.37
  53  0.500  0.639  0.269- 116 1.84  55 2.37   7 2.37  58 2.37
  54  0.500  0.164  0.186- 104 1.84  56 2.37   8 2.37  57 2.37
  55  0.750  0.639  0.353- 117 1.84  76 2.37   5 2.37  53 2.37
  56  0.750  0.164  0.103- 105 1.84  54 2.37   6 2.37  91 2.37
  57  0.500  0.232  0.269-  11 2.37  59 2.37  62 2.37  54 2.37
  58  0.500  0.571  0.186-  12 2.37  60 2.37  61 2.37  53 2.37
  59  0.750  0.232  0.353-  80 2.37  57 2.37   9 2.37  72 2.37
  60  0.750  0.571  0.103-  95 2.37  87 2.37  10 2.37  58 2.37
  61  0.500  0.503  0.269-  15 2.37  63 2.37  58 2.37  50 2.37
  62  0.500  0.300  0.186-  16 2.37  64 2.37  49 2.37  57 2.37
  63  0.750  0.503  0.353-  68 2.37  76 2.37  13 2.37  61 2.37
  64  0.750  0.300  0.103-  83 2.37  91 2.37  14 2.37  62 2.37
  65  0.500  0.367  0.603-  78 2.37  67 2.37  19 2.37  66 2.37
  66  0.500  0.435  0.519-  77 2.37  68 2.37  20 2.37  65 2.37
  67  0.750  0.367  0.686-  17 2.37  65 2.37  96 2.37  84 2.37
  68  0.750  0.435  0.436-  63 2.37  18 2.37  66 2.37  51 2.37
  69  0.500  0.639  0.603- 118 1.84  74 2.37  23 2.37  71 2.37
  70  0.500  0.164  0.519- 106 1.84  72 2.37  24 2.37  73 2.37
  71  0.750  0.639  0.686- 119 1.84  69 2.37  21 2.37  92 2.37
  72  0.750  0.164  0.436- 107 1.84  70 2.37  22 2.37  59 2.37
  73  0.500  0.232  0.603-  78 2.37  75 2.37  27 2.37  70 2.37
  74  0.500  0.571  0.519-  77 2.37  69 2.37  76 2.37  28 2.37
  75  0.750  0.232  0.686-  25 2.37  73 2.37  96 2.37  88 2.37
  76  0.750  0.571  0.436-  63 2.37  55 2.37  26 2.37  74 2.37
  77  0.500  0.503  0.603-  66 2.37  74 2.37  31 2.37  79 2.37
  78  0.500  0.300  0.519-  65 2.37  73 2.37  32 2.37  80 2.37
  79  0.750  0.503  0.686-  29 2.37  77 2.37  84 2.37  92 2.37
  80  0.750  0.300  0.436-  51 2.37  59 2.37  30 2.37  78 2.37
  81  0.500  0.367  0.936-  94 2.37  83 2.37  35 2.37  82 2.37
  82  0.500  0.435  0.853-  93 2.37  84 2.37  36 2.37  81 2.37
  83  0.750  0.367  0.019-  64 2.37  33 2.37  81 2.37  52 2.37
  84  0.750  0.435  0.769-  34 2.37  82 2.37  79 2.37  67 2.37
  85  0.500  0.639  0.936- 120 1.84  90 2.37  39 2.37  87 2.37
  86  0.500  0.164  0.853- 108 1.84  88 2.37  40 2.37  89 2.37
  87  0.750  0.639  0.019- 121 1.84  60 2.37  85 2.37  37 2.37
  88  0.750  0.164  0.769- 109 1.84  86 2.37  38 2.37  75 2.37
  89  0.500  0.232  0.936-  94 2.37  91 2.37  43 2.37  86 2.37
  90  0.500  0.571  0.853-  93 2.37  85 2.37  92 2.37  44 2.37
  91  0.750  0.232  0.019-  64 2.37  41 2.37  89 2.37  56 2.37
  92  0.750  0.571  0.769-  42 2.37  90 2.37  79 2.37  71 2.37
  93  0.500  0.503  0.936-  82 2.37  90 2.37  47 2.37  95 2.37
  94  0.500  0.300  0.853-  81 2.37  89 2.37  48 2.37  96 2.37
  95  0.750  0.503  0.019-  52 2.37  60 2.37  45 2.37  93 2.37
  96  0.750  0.300  0.769-  46 2.37  94 2.37  67 2.37  75 2.37
  97  0.897  0.878  0.528- 159 1.43 158 1.43 161 1.85 160 1.85
  98  0.000  0.099  0.176- 122 0.93   6 1.84
  99  0.250  0.099  0.103- 123 0.96   8 1.84
 100  0.000  0.099  0.516- 124 0.95  22 1.84
 101  0.250  0.099  0.436- 125 0.96  24 1.84
 102  0.000  0.099  0.851- 126 0.95  38 1.84
 103  0.250  0.099  0.769- 127 0.96  40 1.84
 104  0.500  0.099  0.185- 128 0.96  54 1.84
 105  0.750  0.099  0.103- 129 0.96  56 1.84
 106  0.500  0.099  0.518- 130 0.96  70 1.84
 107  0.750  0.099  0.436- 131 0.96  72 1.84
 108  0.500  0.099  0.852- 132 0.96  86 1.84
 109  0.750  0.099  0.769- 133 0.96  88 1.84
 110  0.000  0.704  0.279- 134 0.99   5 1.84
 111  0.250  0.704  0.353- 135 0.96   7 1.84
 112  0.000  0.704  0.606- 136 0.97  21 1.84
 113  0.250  0.704  0.686- 137 0.96  23 1.84
 114  0.000  0.704  0.938- 138 0.97  37 1.84
 115  0.250  0.704  0.019- 139 0.96  39 1.84
 116  0.500  0.704  0.271- 140 0.96  53 1.84
 117  0.750  0.704  0.353- 141 0.96  55 1.84
 118  0.500  0.704  0.604- 142 0.96  69 1.84
 119  0.750  0.704  0.686- 143 0.96  71 1.84
 120  0.500  0.704  0.937- 144 0.96  85 1.84
 121  0.750  0.704  0.019- 145 0.96  87 1.84
 122  0.883  0.091  0.177-  98 0.93
 123  0.133  0.088  0.104-  99 0.96
 124  0.883  0.089  0.517- 100 0.95
 125  0.133  0.088  0.438- 101 0.96
 126  0.883  0.088  0.852- 102 0.95
 127  0.133  0.088  0.771- 103 0.96
 128  0.383  0.088  0.186- 104 0.96
 129  0.633  0.088  0.104- 105 0.96
 130  0.383  0.088  0.520- 106 0.96
 131  0.633  0.088  0.438- 107 0.96
 132  0.383  0.088  0.853- 108 0.96
 133  0.633  0.088  0.771- 109 0.96
 134  0.884  0.718  0.279- 110 0.99
 135  0.133  0.715  0.351- 111 0.96
 136  0.883  0.716  0.605- 112 0.97
 137  0.133  0.715  0.684- 113 0.96
 138  0.883  0.716  0.936- 114 0.97
 139  0.133  0.715  0.017- 115 0.96
 140  0.383  0.715  0.269- 116 0.96
 141  0.633  0.715  0.351- 117 0.96
 142  0.383  0.715  0.602- 118 0.96
 143  0.633  0.715  0.684- 119 0.96
 144  0.383  0.715  0.935- 120 0.96
 145  0.633  0.715  0.017- 121 0.96
 146  0.835  0.951  0.639- 162 1.09
 147  0.761  0.923  0.729- 162 1.09
 148  0.974  0.913  0.693- 162 1.09
 149  0.954  0.834  0.689- 163 1.09
 150  0.737  0.830  0.723- 163 1.09
 151  0.797  0.803  0.630- 163 1.09
 152  0.813  0.955  0.436- 164 1.09
 153  0.899  0.918  0.357- 164 1.09
 154  0.677  0.935  0.355- 164 1.09
 155  0.652  0.836  0.351- 165 1.09
 156  0.880  0.843  0.354- 165 1.09
 157  0.775  0.808  0.429- 165 1.09
 158  0.015  0.917  0.526-  97 1.43
 159  0.992  0.835  0.521-  97 1.43
 160  0.775  0.878  0.625- 162 1.51 163 1.52  97 1.85
 161  0.739  0.882  0.444- 164 1.52 165 1.52  97 1.85
 162  0.841  0.919  0.675- 148 1.09 147 1.09 146 1.09 160 1.51
 163  0.819  0.833  0.670- 149 1.09 150 1.09 151 1.09 160 1.52
 164  0.785  0.925  0.395- 153 1.09 154 1.09 152 1.09 161 1.52
 165  0.764  0.839  0.391- 156 1.09 155 1.09 157 1.09 161 1.52
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.7338600000
 B/A-ratio  =     2.1213223410
 C/A-ratio  =     3.6809200063
  
  Lattice vectors:
  
 A1 = (  -7.7338600000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  16.4060100000)
 A3 = (   0.0000000000,  28.4677200000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The constrained configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :    3612.0351

  direct lattice vectors                    reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.367472770  0.269286620
     0.000000000  0.435390580  0.185953280
     0.250000000  0.367472770  0.352619950
     0.250000000  0.435390580  0.102619950
     0.000000000  0.639143980  0.269286620
     0.000000000  0.163719360  0.185953280
     0.250000000  0.639143980  0.352619950
     0.250000000  0.163719360  0.102619950
     0.000000000  0.231637170  0.269286620
     0.000000000  0.571226180  0.185953280
     0.250000000  0.231637170  0.352619950
     0.250000000  0.571226180  0.102619950
     0.000000000  0.503308380  0.269286620
     0.000000000  0.299554970  0.185953280
     0.250000000  0.503308380  0.352619950
     0.250000000  0.299554970  0.102619950
     0.000000000  0.367472770  0.602619950
     0.000000000  0.435390580  0.519286620
     0.250000000  0.367472770  0.685953280
     0.250000000  0.435390580  0.435953280
     0.000000000  0.639143980  0.602619950
     0.000000000  0.163719360  0.519286620
     0.250000000  0.639143980  0.685953280
     0.250000000  0.163719360  0.435953280
     0.000000000  0.231637170  0.602619950
     0.000000000  0.571226180  0.519286620
     0.250000000  0.231637170  0.685953280
     0.250000000  0.571226180  0.435953280
     0.000000000  0.503308380  0.602619950
     0.000000000  0.299554970  0.519286620
     0.250000000  0.503308380  0.685953280
     0.250000000  0.299554970  0.435953280
     0.000000000  0.367472770  0.935953280
     0.000000000  0.435390580  0.852619950
     0.250000000  0.367472770  0.019286620
     0.250000000  0.435390580  0.769286620
     0.000000000  0.639143980  0.935953280
     0.000000000  0.163719360  0.852619950
     0.250000000  0.639143980  0.019286620
     0.250000000  0.163719360  0.769286620
     0.000000000  0.231637170  0.935953280
     0.000000000  0.571226180  0.852619950
     0.250000000  0.231637170  0.019286620
     0.250000000  0.571226180  0.769286620
     0.000000000  0.503308380  0.935953280
     0.000000000  0.299554970  0.852619950
     0.250000000  0.503308380  0.019286620
     0.250000000  0.299554970  0.769286620
     0.500000000  0.367472770  0.269286620
     0.500000000  0.435390580  0.185953280
     0.750000000  0.367472770  0.352619950
     0.750000000  0.435390580  0.102619950
     0.500000000  0.639143980  0.269286620
     0.500000000  0.163719360  0.185953280
     0.750000000  0.639143980  0.352619950
     0.750000000  0.163719360  0.102619950
     0.500000000  0.231637170  0.269286620
     0.500000000  0.571226180  0.185953280
     0.750000000  0.231637170  0.352619950
     0.750000000  0.571226180  0.102619950
     0.500000000  0.503308380  0.269286620
     0.500000000  0.299554970  0.185953280
     0.750000000  0.503308380  0.352619950
     0.750000000  0.299554970  0.102619950
     0.500000000  0.367472770  0.602619950
     0.500000000  0.435390580  0.519286620
     0.750000000  0.367472770  0.685953280
     0.750000000  0.435390580  0.435953280
     0.500000000  0.639143980  0.602619950
     0.500000000  0.163719360  0.519286620
     0.750000000  0.639143980  0.685953280
     0.750000000  0.163719360  0.435953280
     0.500000000  0.231637170  0.602619950
     0.500000000  0.571226180  0.519286620
     0.750000000  0.231637170  0.685953280
     0.750000000  0.571226180  0.435953280
     0.500000000  0.503308380  0.602619950
     0.500000000  0.299554970  0.519286620
     0.750000000  0.503308380  0.685953280
     0.750000000  0.299554970  0.435953280
     0.500000000  0.367472770  0.935953280
     0.500000000  0.435390580  0.852619950
     0.750000000  0.367472770  0.019286620
     0.750000000  0.435390580  0.769286620
     0.500000000  0.639143980  0.935953280
     0.500000000  0.163719360  0.852619950
     0.750000000  0.639143980  0.019286620
     0.750000000  0.163719360  0.769286620
     0.500000000  0.231637170  0.935953280
     0.500000000  0.571226180  0.852619950
     0.750000000  0.231637170  0.019286620
     0.750000000  0.571226180  0.769286620
     0.500000000  0.503308380  0.935953280
     0.500000000  0.299554970  0.852619950
     0.750000000  0.503308380  0.019286620
     0.750000000  0.299554970  0.769286620
     0.897220240  0.877657610  0.528236110
     0.000000000  0.099322850  0.176335590
     0.250000000  0.099084750  0.102619950
     0.000000000  0.099111340  0.516070190
     0.250000000  0.099084750  0.435953280
     0.000000000  0.099094330  0.850689590
     0.250000000  0.099084750  0.769286620
     0.500000000  0.099089640  0.184574350
     0.750000000  0.099084750  0.102619950
     0.500000000  0.099087710  0.518214080
     0.750000000  0.099084750  0.435953280
     0.500000000  0.099086730  0.851742410
     0.750000000  0.099084750  0.769286620
     0.000000000  0.703540500  0.278904310
     0.250000000  0.703778600  0.352619950
     0.000000000  0.703752010  0.605836380
     0.250000000  0.703778600  0.685953280
     0.000000000  0.703769020  0.937883650
     0.250000000  0.703778600  0.019286620
     0.500000000  0.703773710  0.270665550
     0.750000000  0.703778600  0.352619950
     0.500000000  0.703775640  0.603692480
     0.750000000  0.703778600  0.685953280
     0.500000000  0.703776620  0.936830820
     0.750000000  0.703778600  0.019286620
     0.883465120  0.090738650  0.176514700
     0.133063500  0.087826790  0.104487980
     0.883108340  0.088738220  0.517376450
     0.133063500  0.087826790  0.437821320
     0.883079650  0.088366300  0.852220840
     0.133063500  0.087826790  0.771154650
     0.383071740  0.088209890  0.186201920
     0.633063500  0.087826790  0.104487980
     0.383068490  0.088123770  0.519895130
     0.633063500  0.087826790  0.437821320
     0.383066840  0.088069260  0.853457480
     0.633063500  0.087826790  0.771154650
     0.883523400  0.717573240  0.278725210
     0.133063500  0.715036550  0.350751920
     0.883114860  0.715947270  0.604530110
     0.133063500  0.715036550  0.684085250
     0.883082000  0.715590630  0.936352400
     0.133063500  0.715036550  0.017418580
     0.383072940  0.715434640  0.269037980
     0.633063500  0.715036550  0.350751920
     0.383069210  0.715347180  0.602011430
     0.633063500  0.715036550  0.684085250
     0.383067320  0.715291220  0.935115750
     0.633063500  0.715036550  0.017418580
     0.834671340  0.951450180  0.638638420
     0.760814060  0.923387530  0.729110130
     0.974374750  0.912910310  0.693127080
     0.954045680  0.834083620  0.688656030
     0.736626650  0.830239830  0.723452420
     0.797095780  0.803445210  0.629675990
     0.813031530  0.954609310  0.435630690
     0.898694230  0.918049180  0.357385770
     0.676847510  0.934545330  0.355400350
     0.652088840  0.835611290  0.350548830
     0.880222910  0.843360890  0.354170860
     0.775027820  0.808152590  0.428917250
     0.014699460  0.916565310  0.525547610
     0.991802360  0.834554370  0.521295140
     0.775066520  0.878464930  0.624874790
     0.739192420  0.882313970  0.444325660
     0.841092520  0.919372950  0.675068880
     0.819064640  0.833401240  0.669977630
     0.785364840  0.925351760  0.394549110
     0.763556020  0.839357400  0.390538240

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128
               129         129
               130         130
               131         131
               132         132
               133         133
               134         134
               135         135
               136         136
               137         137
               138         138
               139         139
               140         140
               141         141
               142         142
               143         143
               144         144
               145         145
               146         146
               147         147
               148         148
               149         149
               150         150
               151         151
               152         152
               153         153
               154         154
               155         155
               156         156
               157         157
               158         158
               159         159
               160         160
               161         161
               162         162
               163         163
               164         164
               165         165

----------------------------------------------------------------------------------------

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.064650769  0.000000000  0.000000000     0.500000000  0.000000000  0.000000000
     0.000000000  0.035127506  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.060953273     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.064650769  0.035127506  0.060953273

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.064651  0.000000  0.000000      1.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    384
   number of dos      NEDOS =    301   number of ions     NIONS =    165
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 448000
   max r-space proj   IRMAX =   2377   max aug-charges    IRDMAX=   4346
   dimension x,y,z NGX =    40 NGY =  140 NGZ =   80
   dimension x,y,z NGXF=    80 NGYF=  280 NGZF=  160
   support grid    NGXF=    80 NGYF=  280 NGZF=  160
   ions per type =              97  24  38   2   4
   NGX,Y,Z   is equivalent  to a cutoff of   8.60,  8.18,  8.11 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.20, 16.35, 16.21 a.u.

 SYSTEM =  SAM24 on Si-OH surface                  
 POSCAR =  SAM24 on Si-OH surface                  

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  12.61 46.42 26.75*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =    800    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    800    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.137E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09 16.00  1.00 14.00 12.01
  Ionic Valenz
   ZVAL   =   4.00  6.00  1.00  5.00  4.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.11  0.73  0.32  0.75  0.77
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     596.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.65E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      21.89       147.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.897924  1.696830 10.969936  0.806268
  Thomas-Fermi vector in A             =   2.020569
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



--------------------------------------------------------------------------------------------------------


 conjugate gradient relaxation of ions
   using selective dynamics as specified on POSCAR
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           86
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.500
   0.06465077  0.00000000  0.00000000       0.500
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.500
   0.50000000  0.00000000  0.00000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.36747277  0.26928662
   0.00000000  0.43539058  0.18595328
   0.25000000  0.36747277  0.35261995
   0.25000000  0.43539058  0.10261995
   0.00000000  0.63914398  0.26928662
   0.00000000  0.16371936  0.18595328
   0.25000000  0.63914398  0.35261995
   0.25000000  0.16371936  0.10261995
   0.00000000  0.23163717  0.26928662
   0.00000000  0.57122618  0.18595328
   0.25000000  0.23163717  0.35261995
   0.25000000  0.57122618  0.10261995
   0.00000000  0.50330838  0.26928662
   0.00000000  0.29955497  0.18595328
   0.25000000  0.50330838  0.35261995
   0.25000000  0.29955497  0.10261995
   0.00000000  0.36747277  0.60261995
   0.00000000  0.43539058  0.51928662
   0.25000000  0.36747277  0.68595328
   0.25000000  0.43539058  0.43595328
   0.00000000  0.63914398  0.60261995
   0.00000000  0.16371936  0.51928662
   0.25000000  0.63914398  0.68595328
   0.25000000  0.16371936  0.43595328
   0.00000000  0.23163717  0.60261995
   0.00000000  0.57122618  0.51928662
   0.25000000  0.23163717  0.68595328
   0.25000000  0.57122618  0.43595328
   0.00000000  0.50330838  0.60261995
   0.00000000  0.29955497  0.51928662
   0.25000000  0.50330838  0.68595328
   0.25000000  0.29955497  0.43595328
   0.00000000  0.36747277  0.93595328
   0.00000000  0.43539058  0.85261995
   0.25000000  0.36747277  0.01928662
   0.25000000  0.43539058  0.76928662
   0.00000000  0.63914398  0.93595328
   0.00000000  0.16371936  0.85261995
   0.25000000  0.63914398  0.01928662
   0.25000000  0.16371936  0.76928662
   0.00000000  0.23163717  0.93595328
   0.00000000  0.57122618  0.85261995
   0.25000000  0.23163717  0.01928662
   0.25000000  0.57122618  0.76928662
   0.00000000  0.50330838  0.93595328
   0.00000000  0.29955497  0.85261995
   0.25000000  0.50330838  0.01928662
   0.25000000  0.29955497  0.76928662
   0.50000000  0.36747277  0.26928662
   0.50000000  0.43539058  0.18595328
   0.75000000  0.36747277  0.35261995
   0.75000000  0.43539058  0.10261995
   0.50000000  0.63914398  0.26928662
   0.50000000  0.16371936  0.18595328
   0.75000000  0.63914398  0.35261995
   0.75000000  0.16371936  0.10261995
   0.50000000  0.23163717  0.26928662
   0.50000000  0.57122618  0.18595328
   0.75000000  0.23163717  0.35261995
   0.75000000  0.57122618  0.10261995
   0.50000000  0.50330838  0.26928662
   0.50000000  0.29955497  0.18595328
   0.75000000  0.50330838  0.35261995
   0.75000000  0.29955497  0.10261995
   0.50000000  0.36747277  0.60261995
   0.50000000  0.43539058  0.51928662
   0.75000000  0.36747277  0.68595328
   0.75000000  0.43539058  0.43595328
   0.50000000  0.63914398  0.60261995
   0.50000000  0.16371936  0.51928662
   0.75000000  0.63914398  0.68595328
   0.75000000  0.16371936  0.43595328
   0.50000000  0.23163717  0.60261995
   0.50000000  0.57122618  0.51928662
   0.75000000  0.23163717  0.68595328
   0.75000000  0.57122618  0.43595328
   0.50000000  0.50330838  0.60261995
   0.50000000  0.29955497  0.51928662
   0.75000000  0.50330838  0.68595328
   0.75000000  0.29955497  0.43595328
   0.50000000  0.36747277  0.93595328
   0.50000000  0.43539058  0.85261995
   0.75000000  0.36747277  0.01928662
   0.75000000  0.43539058  0.76928662
   0.50000000  0.63914398  0.93595328
   0.50000000  0.16371936  0.85261995
   0.75000000  0.63914398  0.01928662
   0.75000000  0.16371936  0.76928662
   0.50000000  0.23163717  0.93595328
   0.50000000  0.57122618  0.85261995
   0.75000000  0.23163717  0.01928662
   0.75000000  0.57122618  0.76928662
   0.50000000  0.50330838  0.93595328
   0.50000000  0.29955497  0.85261995
   0.75000000  0.50330838  0.01928662
   0.75000000  0.29955497  0.76928662
   0.89722024  0.87765761  0.52823611
   0.00000000  0.09932285  0.17633559
   0.25000000  0.09908475  0.10261995
   0.00000000  0.09911134  0.51607019
   0.25000000  0.09908475  0.43595328
   0.00000000  0.09909433  0.85068959
   0.25000000  0.09908475  0.76928662
   0.50000000  0.09908964  0.18457435
   0.75000000  0.09908475  0.10261995
   0.50000000  0.09908771  0.51821408
   0.75000000  0.09908475  0.43595328
   0.50000000  0.09908673  0.85174241
   0.75000000  0.09908475  0.76928662
   0.00000000  0.70354050  0.27890431
   0.25000000  0.70377860  0.35261995
   0.00000000  0.70375201  0.60583638
   0.25000000  0.70377860  0.68595328
   0.00000000  0.70376902  0.93788365
   0.25000000  0.70377860  0.01928662
   0.50000000  0.70377371  0.27066555
   0.75000000  0.70377860  0.35261995
   0.50000000  0.70377564  0.60369248
   0.75000000  0.70377860  0.68595328
   0.50000000  0.70377662  0.93683082
   0.75000000  0.70377860  0.01928662
   0.88346512  0.09073865  0.17651470
   0.13306350  0.08782679  0.10448798
   0.88310834  0.08873822  0.51737645
   0.13306350  0.08782679  0.43782132
   0.88307965  0.08836630  0.85222084
   0.13306350  0.08782679  0.77115465
   0.38307174  0.08820989  0.18620192
   0.63306350  0.08782679  0.10448798
   0.38306849  0.08812377  0.51989513
   0.63306350  0.08782679  0.43782132
   0.38306684  0.08806926  0.85345748
   0.63306350  0.08782679  0.77115465
   0.88352340  0.71757324  0.27872521
   0.13306350  0.71503655  0.35075192
   0.88311486  0.71594727  0.60453011
   0.13306350  0.71503655  0.68408525
   0.88308200  0.71559063  0.93635240
   0.13306350  0.71503655  0.01741858
   0.38307294  0.71543464  0.26903798
   0.63306350  0.71503655  0.35075192
   0.38306921  0.71534718  0.60201143
   0.63306350  0.71503655  0.68408525
   0.38306732  0.71529122  0.93511575
   0.63306350  0.71503655  0.01741858
   0.83467134  0.95145018  0.63863842
   0.76081406  0.92338753  0.72911013
   0.97437475  0.91291031  0.69312708
   0.95404568  0.83408362  0.68865603
   0.73662665  0.83023983  0.72345242
   0.79709578  0.80344521  0.62967599
   0.81303153  0.95460931  0.43563069
   0.89869423  0.91804918  0.35738577
   0.67684751  0.93454533  0.35540035
   0.65208884  0.83561129  0.35054883
   0.88022291  0.84336089  0.35417086
   0.77502782  0.80815259  0.42891725
   0.01469946  0.91656531  0.52554761
   0.99180236  0.83455437  0.52129514
   0.77506652  0.87846493  0.62487479
   0.73919242  0.88231397  0.44432566
   0.84109252  0.91937295  0.67506888
   0.81906464  0.83340124  0.66997763
   0.78536484  0.92535176  0.39454911
   0.76355602  0.83935740  0.39053824
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000 10.46111192  4.41791898
   0.00000000 12.39457712  3.05075137
   1.93346500 10.46111192  5.78508643
   1.93346500 12.39457712  1.68358393
   0.00000000 18.19497186  4.41791898
   0.00000000  4.66071690  3.05075137
   1.93346500 18.19497186  5.78508643
   1.93346500  4.66071690  1.68358393
   0.00000000  6.59418210  4.41791898
   0.00000000 16.26150695  3.05075137
   1.93346500  6.59418210  5.78508643
   1.93346500 16.26150695  1.68358393
   0.00000000 14.32804204  4.41791898
   0.00000000  8.52764701  3.05075137
   1.93346500 14.32804204  5.78508643
   1.93346500  8.52764701  1.68358393
   0.00000000 10.46111192  9.88658893
   0.00000000 12.39457712  8.51942148
   1.93346500 10.46111192 11.25375637
   1.93346500 12.39457712  7.15225387
   0.00000000 18.19497186  9.88658893
   0.00000000  4.66071690  8.51942148
   1.93346500 18.19497186 11.25375637
   1.93346500  4.66071690  7.15225387
   0.00000000  6.59418210  9.88658893
   0.00000000 16.26150695  8.51942148
   1.93346500  6.59418210 11.25375637
   1.93346500 16.26150695  7.15225387
   0.00000000 14.32804204  9.88658893
   0.00000000  8.52764701  8.51942148
   1.93346500 14.32804204 11.25375637
   1.93346500  8.52764701  7.15225387
   0.00000000 10.46111192 15.35525887
   0.00000000 12.39457712 13.98809143
   1.93346500 10.46111192  0.31641648
   1.93346500 12.39457712 12.62092398
   0.00000000 18.19497186 15.35525887
   0.00000000  4.66071690 13.98809143
   1.93346500 18.19497186  0.31641648
   1.93346500  4.66071690 12.62092398
   0.00000000  6.59418210 15.35525887
   0.00000000 16.26150695 13.98809143
   1.93346500  6.59418210  0.31641648
   1.93346500 16.26150695 12.62092398
   0.00000000 14.32804204 15.35525887
   0.00000000  8.52764701 13.98809143
   1.93346500 14.32804204  0.31641648
   1.93346500  8.52764701 12.62092398
   3.86693000 10.46111192  4.41791898
   3.86693000 12.39457712  3.05075137
   5.80039500 10.46111192  5.78508643
   5.80039500 12.39457712  1.68358393
   3.86693000 18.19497186  4.41791898
   3.86693000  4.66071690  3.05075137
   5.80039500 18.19497186  5.78508643
   5.80039500  4.66071690  1.68358393
   3.86693000  6.59418210  4.41791898
   3.86693000 16.26150695  3.05075137
   5.80039500  6.59418210  5.78508643
   5.80039500 16.26150695  1.68358393
   3.86693000 14.32804204  4.41791898
   3.86693000  8.52764701  3.05075137
   5.80039500 14.32804204  5.78508643
   5.80039500  8.52764701  1.68358393
   3.86693000 10.46111192  9.88658893
   3.86693000 12.39457712  8.51942148
   5.80039500 10.46111192 11.25375637
   5.80039500 12.39457712  7.15225387
   3.86693000 18.19497186  9.88658893
   3.86693000  4.66071690  8.51942148
   5.80039500 18.19497186 11.25375637
   5.80039500  4.66071690  7.15225387
   3.86693000  6.59418210  9.88658893
   3.86693000 16.26150695  8.51942148
   5.80039500  6.59418210 11.25375637
   5.80039500 16.26150695  7.15225387
   3.86693000 14.32804204  9.88658893
   3.86693000  8.52764701  8.51942148
   5.80039500 14.32804204 11.25375637
   5.80039500  8.52764701  7.15225387
   3.86693000 10.46111192 15.35525887
   3.86693000 12.39457712 13.98809143
   5.80039500 10.46111192  0.31641648
   5.80039500 12.39457712 12.62092398
   3.86693000 18.19497186 15.35525887
   3.86693000  4.66071690 13.98809143
   5.80039500 18.19497186  0.31641648
   5.80039500  4.66071690 12.62092398
   3.86693000  6.59418210 15.35525887
   3.86693000 16.26150695 13.98809143
   5.80039500  6.59418210  0.31641648
   5.80039500 16.26150695 12.62092398
   3.86693000 14.32804204 15.35525887
   3.86693000  8.52764701 13.98809143
   5.80039500 14.32804204  0.31641648
   5.80039500  8.52764701 12.62092398
   6.93897573 24.98491110  8.66624690
   0.00000000  2.82749508  2.89296345
   1.93346500  2.82071692  1.68358393
   0.00000000  2.82147388  8.46665270
   1.93346500  2.82071692  7.15225387
   0.00000000  2.82098964 13.95642192
   1.93346500  2.82071692 12.62092398
   3.86693000  2.82085613  3.02812863
   5.80039500  2.82071692  1.68358393
   3.86693000  2.82080118  8.50182538
   5.80039500  2.82071692  7.15225387
   3.86693000  2.82077329 13.97369450
   5.80039500  2.82071692 12.62092398
   0.00000000 20.02819396  4.57570690
   1.93346500 20.03497213  5.78508643
   0.00000000 20.03421517  9.93935771
   1.93346500 20.03497213 11.25375637
   0.00000000 20.03469941 15.38692854
   1.93346500 20.03497213  0.31641648
   3.86693000 20.03483292  4.44054172
   5.80039500 20.03497213  5.78508643
   3.86693000 20.03488786  9.90418486
   5.80039500 20.03497213 11.25375637
   3.86693000 20.03491576 15.36965580
   5.80039500 20.03497213  0.31641648
   6.83259555  2.58312248  2.89590193
   1.02909448  2.50022847  1.71423084
   6.82983627  2.52617480  8.48808321
   1.02909448  2.50022847  7.18290095
   6.82961438  2.51558709 13.98154362
   1.02909448  2.50022847 12.65157090
   2.96262321  2.51113445  3.05483056
   4.89602448  2.50022847  1.71423084
   2.96259807  2.50868281  8.52940470
   4.89602448  2.50022847  7.18290095
   2.96258531  2.50713103 14.00183195
   4.89602448  2.50022847 12.65157090
   6.83304628 20.42767408  4.57276858
   1.02909448 20.35546030  5.75443951
   6.82988669 20.38138642  9.91792703
   1.02909448 20.35546030 11.22310945
   6.82963256 20.37123369 15.36180684
   1.02909448 20.35546030  0.28576940
   2.96263249 20.36679301  4.41383979
   4.89602448 20.35546030  5.75443951
   2.96260364 20.36430322  9.87660554
   4.89602448 20.35546030 11.22310945
   2.96258902 20.36271017 15.34151835
   4.89602448 20.35546030  0.28576940
   6.45523129 27.08561732 10.47750830
   5.88402943 26.28673766 11.96178808
   7.53567790 25.98847509 11.37144981
   7.37845572 23.74445895 11.29809771
   5.69696738 23.63503501 11.86896764
   6.16462717 22.87225327 10.33047059
   6.28787203 27.17555055  7.14696146
   6.95037536 26.13476700  5.86327452
   5.23464388 26.60437478  5.83070170
   5.04316380 23.78794823  5.75110761
   6.80752075 24.00856168  5.81053067
   5.99395666 23.00626165  7.03682069
   0.11368357 26.09252461  8.62213935
   7.67046060 23.75786013  8.55237328
   5.99425596 25.00789366 10.25170205
   5.71681069 25.11746705  7.28961122
   6.50489180 26.17245172 11.07518680
   6.33453126 23.72503315 10.99165970
   6.07390172 26.34265481  6.47297664
   5.90523536 23.89459144  6.40717427
 


--------------------------------------------------------------------------------------------------------


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   65669
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   65546

 maximum and minimum number of plane-waves per node :     65669    65546

 maximum number of plane-waves:     65669
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   46   IZMAX=   26
   IXMIN=  -13   IYMIN=  -46   IZMIN=  -26

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    54 to avoid them
 WARNING: aliasing errors must be expected set NGY to   192 to avoid them
 WARNING: aliasing errors must be expected set NGZ to   108 to avoid them

 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   376151. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      17547. kBytes
   fftplans  :      32237. kBytes
   grid      :      90406. kBytes
   one-center:        506. kBytes
   wavefun   :     205455. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 93   NGZ = 53
  (NGX  = 80   NGY  =280   NGZ  =160)
  gives a total of 123225 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     596.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for non-local projection operator         2278
 Maximum index for augmentation-charges         1028 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.116
 Maximum number of real-space cells 5x 2x 3
 Maximum number of reciprocal cells 2x 5x 3



----------------------------------------- Iteration    1(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2781180E+04  (-0.2040289E+05)
 number of electron     596.0000000 magnetization 
 augmentation part      596.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -29324.81633554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -56.63844699
  PAW double counting   =     17790.24269933   -16131.85940550
  entropy T*S    EENTRO =         0.03840428
  eigenvalues    EBANDS =      -165.69221233
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2781.17985244 eV

  energy without entropy =     2781.14144816  energy(sigma->0) =     2781.16705101


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.3261384E+04  (-0.3101219E+04)
 number of electron     596.0000000 magnetization 
 augmentation part      596.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -29324.81633554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -56.63844699
  PAW double counting   =     17790.24269933   -16131.85940550
  entropy T*S    EENTRO =         0.03612800
  eigenvalues    EBANDS =     -3427.07360041
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -480.20381193 eV

  energy without entropy =     -480.23993992  energy(sigma->0) =     -480.21585459


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.4368698E+03  (-0.4309571E+03)
 number of electron     596.0000000 magnetization 
 augmentation part      596.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -29324.81633554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -56.63844699
  PAW double counting   =     17790.24269933   -16131.85940550
  entropy T*S    EENTRO =         0.01989656
  eigenvalues    EBANDS =     -3863.92716182
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -917.07360477 eV

  energy without entropy =     -917.09350133  energy(sigma->0) =     -917.08023695


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.1712529E+02  (-0.1703320E+02)
 number of electron     596.0000000 magnetization 
 augmentation part      596.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -29324.81633554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -56.63844699
  PAW double counting   =     17790.24269933   -16131.85940550
  entropy T*S    EENTRO =         0.01982986
  eigenvalues    EBANDS =     -3881.05238662
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -934.19889627 eV

  energy without entropy =     -934.21872613  energy(sigma->0) =     -934.20550622


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   5)  ---------------------------------------



 eigenvalue-minimisations  :  2168
 total energy-change (2. order) :-0.6737299E+00  (-0.6731673E+00)
 number of electron     596.0000390 magnetization 
 augmentation part       -1.5474125 magnetization 

 Broyden mixing:
  rms(total) = 0.53717E+01    rms(broyden)= 0.53673E+01
  rms(prec ) = 0.55825E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -29324.81633554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -56.63844699
  PAW double counting   =     17790.24269933   -16131.85940550
  entropy T*S    EENTRO =         0.01970229
  eigenvalues    EBANDS =     -3881.72598900
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -934.87262622 eV

  energy without entropy =     -934.89232851  energy(sigma->0) =     -934.87919365


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   6)  ---------------------------------------



 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.5997246E+02  (-0.1950006E+02)
 number of electron     596.0000302 magnetization 
 augmentation part       -4.7495273 magnetization 

 Broyden mixing:
  rms(total) = 0.32197E+01    rms(broyden)= 0.32181E+01
  rms(prec ) = 0.32644E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0492
  1.0492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -29958.91995058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -11.66260635
  PAW double counting   =     30148.45141734   -28502.52651449
  entropy T*S    EENTRO =         0.02123800
  eigenvalues    EBANDS =     -3220.16890007
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -874.90016696 eV

  energy without entropy =     -874.92140496  energy(sigma->0) =     -874.90724629


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1276730E+00  (-0.5515954E+01)
 number of electron     596.0000274 magnetization 
 augmentation part       -5.8239163 magnetization 

 Broyden mixing:
  rms(total) = 0.15563E+01    rms(broyden)= 0.15558E+01
  rms(prec ) = 0.15914E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2352
  1.2352  1.2352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30111.44687872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.31297813
  PAW double counting   =     44085.51038012   -42441.57405676
  entropy T*S    EENTRO =         0.05209473
  eigenvalues    EBANDS =     -3077.53216062
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -874.77249394 eV

  energy without entropy =     -874.82458867  energy(sigma->0) =     -874.78985885


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1475365E+01  (-0.1133578E+01)
 number of electron     596.0000294 magnetization 
 augmentation part       -4.9445882 magnetization 

 Broyden mixing:
  rms(total) = 0.67244E+00    rms(broyden)= 0.67207E+00
  rms(prec ) = 0.69966E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4021
  2.2574  0.9745  0.9745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30120.55828373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         3.15245448
  PAW double counting   =     49818.81320226   -48174.35779206
  entropy T*S    EENTRO =         0.06845959
  eigenvalues    EBANDS =     -3070.32031845
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -873.29712874 eV

  energy without entropy =     -873.36558832  energy(sigma->0) =     -873.31994860


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.2713910E+00  (-0.3193061E+00)
 number of electron     596.0000266 magnetization 
 augmentation part       -5.2504239 magnetization 

 Broyden mixing:
  rms(total) = 0.90204E+00    rms(broyden)= 0.89794E+00
  rms(prec ) = 0.10248E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1032
  2.2813  0.9790  0.9790  0.1736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30255.64864574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.69829264
  PAW double counting   =     55770.83726210   -54128.06458832
  entropy T*S    EENTRO =         0.00372825
  eigenvalues    EBANDS =     -2943.75693585
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -873.02573773 eV

  energy without entropy =     -873.02946598  energy(sigma->0) =     -873.02698048


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3803971E+00  (-0.6559777E+00)
 number of electron     596.0000285 magnetization 
 augmentation part       -5.2672147 magnetization 

 Broyden mixing:
  rms(total) = 0.21549E+00    rms(broyden)= 0.20368E+00
  rms(prec ) = 0.21667E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0878
  2.4100  0.9942  0.9942  0.9071  0.1335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30265.02092570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.81410942
  PAW double counting   =     55869.18421126   -54226.40804882
  entropy T*S    EENTRO =         0.05317523
  eigenvalues    EBANDS =     -2934.17301125
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.64534067 eV

  energy without entropy =     -872.69851590  energy(sigma->0) =     -872.66306574


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.8569498E-01  (-0.5775616E-01)
 number of electron     596.0000288 magnetization 
 augmentation part       -5.2179368 magnetization 

 Broyden mixing:
  rms(total) = 0.16411E+00    rms(broyden)= 0.16325E+00
  rms(prec ) = 0.17965E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0102
  2.4301  1.0578  1.0578  0.6894  0.6894  0.1366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30284.30007877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.44531830
  PAW double counting   =     56137.43873484   -54494.42900065
  entropy T*S    EENTRO =         0.06708335
  eigenvalues    EBANDS =     -2915.85824189
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.73103564 eV

  energy without entropy =     -872.79811899  energy(sigma->0) =     -872.75339676


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.3848380E-01  (-0.8137984E-02)
 number of electron     596.0000286 magnetization 
 augmentation part       -5.2184259 magnetization 

 Broyden mixing:
  rms(total) = 0.10632E+00    rms(broyden)= 0.10605E+00
  rms(prec ) = 0.11409E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1493
  2.4282  2.1025  1.0967  0.9261  0.9261  0.4293  0.1363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30288.84452274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.76409375
  PAW double counting   =     56134.58878558   -54491.51045578
  entropy T*S    EENTRO =         0.05370941
  eigenvalues    EBANDS =     -2911.64931126
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.69255185 eV

  energy without entropy =     -872.74626126  energy(sigma->0) =     -872.71045498


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1085959E-01  (-0.1852239E-01)
 number of electron     596.0000284 magnetization 
 augmentation part       -5.2313167 magnetization 

 Broyden mixing:
  rms(total) = 0.87922E-01    rms(broyden)= 0.87146E-01
  rms(prec ) = 0.95774E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1365
  2.3345  2.1635  0.9974  0.9974  1.1522  0.8831  0.4280  0.1363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30305.88528939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.18903988
  PAW double counting   =     55894.90611472   -54251.54779658
  entropy T*S    EENTRO =         0.04211268
  eigenvalues    EBANDS =     -2895.31274194
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.70341144 eV

  energy without entropy =     -872.74552412  energy(sigma->0) =     -872.71744900


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.7101187E-04  (-0.6753686E-02)
 number of electron     596.0000285 magnetization 
 augmentation part       -5.2073044 magnetization 

 Broyden mixing:
  rms(total) = 0.51221E-01    rms(broyden)= 0.50761E-01
  rms(prec ) = 0.57888E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1937
  2.4604  2.4604  1.2594  1.1079  1.1079  0.9051  0.9051  0.4011  0.1363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30307.67301722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.18014598
  PAW double counting   =     55760.14811786   -54116.72984329
  entropy T*S    EENTRO =         0.03825045
  eigenvalues    EBANDS =     -2893.57228541
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.70348245 eV

  energy without entropy =     -872.74173290  energy(sigma->0) =     -872.71623260


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  15)  ---------------------------------------



 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.6697157E-02  (-0.8910267E-02)
 number of electron     596.0000286 magnetization 
 augmentation part       -5.2016052 magnetization 

 Broyden mixing:
  rms(total) = 0.79993E-01    rms(broyden)= 0.79546E-01
  rms(prec ) = 0.87274E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1633
  2.7797  2.3562  1.4357  1.0726  1.0726  0.8935  0.8935  0.6088  0.1363  0.3838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30315.68993554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.31693810
  PAW double counting   =     55695.51757522   -54052.06300275
  entropy T*S    EENTRO =         0.05796769
  eigenvalues    EBANDS =     -2885.75487151
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.71017961 eV

  energy without entropy =     -872.76814730  energy(sigma->0) =     -872.72950217


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  16)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.5126482E-02  (-0.1180722E-02)
 number of electron     596.0000286 magnetization 
 augmentation part       -5.2034424 magnetization 

 Broyden mixing:
  rms(total) = 0.21880E-01    rms(broyden)= 0.21591E-01
  rms(prec ) = 0.25119E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1687
  2.6630  2.6630  1.0725  1.0725  1.1126  1.1126  1.0115  0.8121  0.8121  0.1363
  0.3879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30318.92539059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.41859253
  PAW double counting   =     55686.13080980   -54042.66962812
  entropy T*S    EENTRO =         0.04815936
  eigenvalues    EBANDS =     -2882.61274530
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.70505313 eV

  energy without entropy =     -872.75321248  energy(sigma->0) =     -872.72110625


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  17)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.2135997E-02  (-0.2891753E-03)
 number of electron     596.0000286 magnetization 
 augmentation part       -5.2013751 magnetization 

 Broyden mixing:
  rms(total) = 0.75205E-02    rms(broyden)= 0.72136E-02
  rms(prec ) = 0.10244E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1897
  2.8198  2.6359  1.4180  1.2211  1.2211  1.0123  1.0123  0.8393  0.8393  0.7334
  0.1363  0.3875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30321.11463633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.41010028
  PAW double counting   =     55661.67679211   -54018.20669342
  entropy T*S    EENTRO =         0.04968171
  eigenvalues    EBANDS =     -2880.42758265
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.70718912 eV

  energy without entropy =     -872.75687083  energy(sigma->0) =     -872.72374969


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  18)  ---------------------------------------



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2237532E-02  (-0.7661095E-04)
 number of electron     596.0000286 magnetization 
 augmentation part       -5.2010182 magnetization 

 Broyden mixing:
  rms(total) = 0.56867E-02    rms(broyden)= 0.56218E-02
  rms(prec ) = 0.77213E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2568
  3.4648  2.4410  1.9895  1.1640  1.1640  1.0455  1.0455  1.0645  0.8551  0.8551
  0.7264  0.1363  0.3874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30325.14243981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.47485959
  PAW double counting   =     55665.57421820   -54022.11253415
  entropy T*S    EENTRO =         0.05049730
  eigenvalues    EBANDS =     -2876.45917698
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.70942666 eV

  energy without entropy =     -872.75992396  energy(sigma->0) =     -872.72625909


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  19)  ---------------------------------------



 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1918175E-02  (-0.7067425E-04)
 number of electron     596.0000286 magnetization 
 augmentation part       -5.2027480 magnetization 

 Broyden mixing:
  rms(total) = 0.11782E-01    rms(broyden)= 0.11752E-01
  rms(prec ) = 0.13187E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3014
  3.6466  2.4371  2.3792  1.2793  1.2793  1.3839  1.0105  1.0105  0.8647  0.8647
  0.7703  0.7703  0.1363  0.3875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30328.61847485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.52599671
  PAW double counting   =     55673.20823250   -54029.75149148
  entropy T*S    EENTRO =         0.05060520
  eigenvalues    EBANDS =     -2873.03136210
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.71134483 eV

  energy without entropy =     -872.76195003  energy(sigma->0) =     -872.72821323


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  20)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1557543E-02  (-0.9517603E-04)
 number of electron     596.0000286 magnetization 
 augmentation part       -5.2006918 magnetization 

 Broyden mixing:
  rms(total) = 0.55022E-02    rms(broyden)= 0.54192E-02
  rms(prec ) = 0.64907E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3828
  4.7182  2.5247  2.5247  1.3880  1.2359  1.2359  1.0557  1.0557  1.0490  1.0490
  0.8604  0.7606  0.7606  0.1363  0.3875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30330.82739778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.52303497
  PAW double counting   =     55676.50509505   -54033.05051287
  entropy T*S    EENTRO =         0.05334222
  eigenvalues    EBANDS =     -2870.82161316
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.71290237 eV

  energy without entropy =     -872.76624460  energy(sigma->0) =     -872.73068311


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  21)  ---------------------------------------



 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.9296081E-03  (-0.2961467E-04)
 number of electron     596.0000286 magnetization 
 augmentation part       -5.2010679 magnetization 

 Broyden mixing:
  rms(total) = 0.54702E-02    rms(broyden)= 0.54647E-02
  rms(prec ) = 0.61547E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4094
  5.1383  2.7717  2.4668  1.7304  1.2061  1.2061  0.1363  1.0572  1.0572  1.0616
  1.0616  0.8758  0.8758  0.7591  0.7591  0.3875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30332.51134331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.53683533
  PAW double counting   =     55678.63352416   -54035.17900214
  entropy T*S    EENTRO =         0.05259249
  eigenvalues    EBANDS =     -2869.15158770
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.71383198 eV

  energy without entropy =     -872.76642447  energy(sigma->0) =     -872.73136281


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  22)  ---------------------------------------



 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4841092E-03  (-0.2202006E-04)
 number of electron     596.0000286 magnetization 
 augmentation part       -5.2013981 magnetization 

 Broyden mixing:
  rms(total) = 0.26293E-02    rms(broyden)= 0.26028E-02
  rms(prec ) = 0.31374E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4104
  5.4373  2.7233  2.4652  1.8322  1.3671  1.3671  1.0900  1.0900  0.1363  0.9737
  0.9737  0.8912  0.8912  0.8798  0.7352  0.7352  0.3876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30333.00158093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.53229540
  PAW double counting   =     55680.95550636   -54037.50173481
  entropy T*S    EENTRO =         0.05262243
  eigenvalues    EBANDS =     -2868.65657373
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.71431609 eV

  energy without entropy =     -872.76693852  energy(sigma->0) =     -872.73185690


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  23)  ---------------------------------------



 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.1932951E-03  (-0.1361032E-05)
 number of electron     596.0000286 magnetization 
 augmentation part       -5.2015072 magnetization 

 Broyden mixing:
  rms(total) = 0.15894E-02    rms(broyden)= 0.15869E-02
  rms(prec ) = 0.19799E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5304
  6.5830  3.1051  2.2973  2.0584  2.0584  1.5437  1.1206  1.1206  0.1363  1.0077
  1.0077  1.0225  0.8755  0.8755  0.8521  0.7472  0.7472  0.3876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30333.08477422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.53026406
  PAW double counting   =     55680.40329562   -54036.94869901
  entropy T*S    EENTRO =         0.05228503
  eigenvalues    EBANDS =     -2868.57203006
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.71450939 eV

  energy without entropy =     -872.76679442  energy(sigma->0) =     -872.73193773


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  24)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3026349E-03  (-0.3619363E-05)
 number of electron     596.0000286 magnetization 
 augmentation part       -5.2018227 magnetization 

 Broyden mixing:
  rms(total) = 0.11642E-02    rms(broyden)= 0.11532E-02
  rms(prec ) = 0.12594E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5219
  7.0977  3.2393  2.4514  2.4514  1.6258  0.1363  1.0460  1.0460  1.2160  1.2160
  0.9804  0.9804  0.9912  0.9912  0.3876  0.7843  0.7843  0.7454  0.7454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30333.23000825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.52795278
  PAW double counting   =     55680.93007619   -54037.47551681
  entropy T*S    EENTRO =         0.05167877
  eigenvalues    EBANDS =     -2868.42414389
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.71481202 eV

  energy without entropy =     -872.76649079  energy(sigma->0) =     -872.73203828


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  25)  ---------------------------------------



 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.5575764E-04  (-0.7223448E-06)
 number of electron     596.0000286 magnetization 
 augmentation part       -5.2021995 magnetization 

 Broyden mixing:
  rms(total) = 0.15707E-02    rms(broyden)= 0.15686E-02
  rms(prec ) = 0.17030E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5102
  7.1544  3.2405  2.4106  2.4106  1.5776  1.1336  1.1336  0.1363  1.1583  1.1583
  1.2061  1.2061  1.0192  1.0192  0.3876  0.8274  0.8274  0.7285  0.7285  0.7398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30333.25463208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.52784115
  PAW double counting   =     55680.49768393   -54037.04286761
  entropy T*S    EENTRO =         0.05157154
  eigenvalues    EBANDS =     -2868.39961390
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.71486778 eV

  energy without entropy =     -872.76643932  energy(sigma->0) =     -872.73205829


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  26)  ---------------------------------------



 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3460704E-04  (-0.8821675E-06)
 number of electron     596.0000286 magnetization 
 augmentation part       -5.2022722 magnetization 

 Broyden mixing:
  rms(total) = 0.11369E-02    rms(broyden)= 0.11365E-02
  rms(prec ) = 0.12403E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5641
  7.4548  3.5635  2.2962  2.2962  2.0416  2.0416  1.2191  1.2191  1.0517  1.0517
  0.1363  1.1991  0.9986  0.9986  0.3876  0.8780  0.8780  0.7498  0.7498  0.8173
  0.8173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30333.20842254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.52598057
  PAW double counting   =     55678.67078387   -54035.21561150
  entropy T*S    EENTRO =         0.05154760
  eigenvalues    EBANDS =     -2868.44432958
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.71490239 eV

  energy without entropy =     -872.76644998  energy(sigma->0) =     -872.73208492


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  27)  ---------------------------------------



 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4794686E-04  (-0.7356506E-06)
 number of electron     596.0000286 magnetization 
 augmentation part       -5.2021309 magnetization 

 Broyden mixing:
  rms(total) = 0.56317E-03    rms(broyden)= 0.55825E-03
  rms(prec ) = 0.63622E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6143
  8.1493  3.9995  2.5163  2.5163  2.0897  2.0897  1.0524  1.0524  1.1736  1.1736
  0.1363  1.2942  1.0077  1.0077  0.3876  0.8772  0.8772  0.9016  0.9016  0.7577
  0.7577  0.7960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30333.15367873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.52376190
  PAW double counting   =     55677.30588532   -54033.85031327
  entropy T*S    EENTRO =         0.05147513
  eigenvalues    EBANDS =     -2868.49722987
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.71495033 eV

  energy without entropy =     -872.76642546  energy(sigma->0) =     -872.73210871


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  28)  ---------------------------------------



 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1635068E-04  (-0.3039867E-06)
 number of electron     596.0000286 magnetization 
 augmentation part       -5.2019653 magnetization 

 Broyden mixing:
  rms(total) = 0.34812E-03    rms(broyden)= 0.34677E-03
  rms(prec ) = 0.40148E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5911
  8.1447  4.2077  2.4744  2.4744  2.0968  2.0968  1.0424  1.0424  0.1363  1.1434
  1.1434  1.2671  1.0365  1.0365  0.3876  1.0288  1.0288  0.8570  0.8570  0.7495
  0.7495  0.8420  0.7513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30333.13551588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.52307615
  PAW double counting   =     55676.85908068   -54033.40324042
  entropy T*S    EENTRO =         0.05152015
  eigenvalues    EBANDS =     -2868.51503655
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.71496668 eV

  energy without entropy =     -872.76648683  energy(sigma->0) =     -872.73214006


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  29)  ---------------------------------------



 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2078981E-05  (-0.7678948E-07)
 number of electron     596.0000286 magnetization 
 augmentation part       -5.2019653 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.35100947
  Ewald energy   TEWEN  =      8444.21310913
  -Hartree energ DENC   =    -30333.14529693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.52342401
  PAW double counting   =     55677.22991397   -54033.77420367
  entropy T*S    EENTRO =         0.05158141
  eigenvalues    EBANDS =     -2868.50553675
  atomic energy  EATOM  =     21963.34103058
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.71496876 eV

  energy without entropy =     -872.76655017  energy(sigma->0) =     -872.73216257


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -88.0290       2 -88.0297       3 -88.0204       4 -88.0207       5 -87.9261
       6 -87.9087       7 -87.8585       8 -87.8438       9 -87.8534      10 -87.8540
      11 -87.8298      12 -87.8325      13 -88.0056      14 -88.0037      15 -87.9906
      16 -87.9879      17 -88.0230      18 -88.0237      19 -88.0194      20 -88.0198
      21 -87.9164      22 -87.9083      23 -87.8860      24 -87.8820      25 -87.8412
      26 -87.8409      27 -87.8294      28 -87.8242      29 -87.9978      30 -87.9966
      31 -87.9918      32 -87.9911      33 -88.0212      34 -88.0219      35 -88.0187
      36 -88.0196      37 -87.9062      38 -87.8972      39 -87.8875      40 -87.8802
      41 -87.8316      42 -87.8390      43 -87.8153      44 -87.8316      45 -87.9959
      46 -87.9929      47 -87.9922      48 -87.9903      49 -88.0211      50 -88.0218
      51 -88.0219      52 -88.0219      53 -87.8988      54 -87.8890      55 -87.9014
      56 -87.9005      57 -87.8318      58 -87.8355      59 -87.8315      60 -87.8319
      61 -87.9944      62 -87.9919      63 -87.9955      64 -87.9932      65 -88.0209
      66 -88.0222      67 -88.0194      68 -88.0226      69 -87.9057      70 -87.9015
      71 -87.8995      72 -87.8970      73 -87.8345      74 -87.8315      75 -87.8307
      76 -87.8355      77 -87.9925      78 -87.9930      79 -87.9930      80 -87.9917
      81 -88.0211      82 -88.0211      83 -88.0211      84 -88.0206      85 -87.9028
      86 -87.8945      87 -87.8905      88 -87.8873      89 -87.8250      90 -87.8356
      91 -87.8316      92 -87.8355      93 -87.9938      94 -87.9895      95 -87.9919
      96 -87.9892      97 -86.7053      98 -73.9605      99 -73.7452     100 -73.9763
     101 -73.8554     102 -73.9555     103 -73.8589     104 -73.9381     105 -73.9441
     106 -73.9614     107 -73.9054     108 -73.9514     109 -73.8851     110 -73.8966
     111 -73.7582     112 -73.9656     113 -73.8548     114 -73.9512     115 -73.8701
     116 -73.9408     117 -73.9629     118 -73.9612     119 -73.9167     120 -73.9575
     121 -73.8856     122 -38.1924     123 -37.6598     124 -37.9955     125 -37.7711
     126 -37.9320     127 -37.7725     128 -37.8932     129 -37.8173     130 -37.9097
     131 -37.8078     132 -37.8948     133 -37.7924     134 -37.4894     135 -37.6736
     136 -37.7881     137 -37.7722     138 -37.7984     139 -37.7836     140 -37.8051
     141 -37.8416     142 -37.8337     143 -37.8243     144 -37.8436     145 -37.7954
     146 -35.1733     147 -35.0742     148 -35.1427     149 -35.1589     150 -35.0780
     151 -35.2137     152 -35.1821     153 -35.1523     154 -35.0217     155 -35.0450
     156 -35.1703     157 -35.1690     158 -34.2902     159 -34.2948     160 -66.1521
     161 -66.1342     162 -52.1955     163 -52.2103     164 -52.1791     165 -52.1854
 
 
 
 E-fermi :   1.5533     XC(G=0):  -6.8689     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0451      2.00000
      2     -18.9088      2.00000
      3     -18.9066      2.00000
      4     -18.8691      2.00000
      5     -18.8670      2.00000
      6     -18.8441      2.00000
      7     -18.2050      2.00000
      8     -18.1569      2.00000
      9     -18.1235      2.00000
     10     -18.0886      2.00000
     11     -18.0811      2.00000
     12     -18.0634      2.00000
     13     -18.0407      2.00000
     14     -18.0394      2.00000
     15     -18.0387      2.00000
     16     -18.0244      2.00000
     17     -18.0242      2.00000
     18     -18.0158      2.00000
     19     -17.2160      2.00000
     20     -17.2103      2.00000
     21     -17.1903      2.00000
     22     -17.1794      2.00000
     23     -17.1456      2.00000
     24     -17.0348      2.00000
     25     -15.1360      2.00000
     26     -14.8888      2.00000
     27     -10.5689      2.00000
     28     -10.5154      2.00000
     29     -10.4589      2.00000
     30     -10.1393      2.00000
     31     -10.0995      2.00000
     32     -10.0983      2.00000
     33      -9.6905      2.00000
     34      -9.6883      2.00000
     35      -9.5538      2.00000
     36      -9.1557      2.00000
     37      -9.1532      2.00000
     38      -8.8523      2.00000
     39      -8.7291      2.00000
     40      -8.7287      2.00000
     41      -8.6834      2.00000
     42      -8.5875      2.00000
     43      -8.5856      2.00000
     44      -8.5719      2.00000
     45      -8.5687      2.00000
     46      -8.4248      2.00000
     47      -8.4246      2.00000
     48      -8.3816      2.00000
     49      -8.3789      2.00000
     50      -8.3770      2.00000
     51      -8.3765      2.00000
     52      -8.1938      2.00000
     53      -8.1576      2.00000
     54      -8.1514      2.00000
     55      -8.1255      2.00000
     56      -8.1211      2.00000
     57      -8.1099      2.00000
     58      -8.0995      2.00000
     59      -8.0982      2.00000
     60      -7.9775      2.00000
     61      -7.9744      2.00000
     62      -7.9698      2.00000
     63      -7.9683      2.00000
     64      -7.6140      2.00000
     65      -7.6021      2.00000
     66      -7.4602      2.00000
     67      -7.4578      2.00000
     68      -7.4462      2.00000
     69      -7.4448      2.00000
     70      -7.4416      2.00000
     71      -7.0324      2.00000
     72      -7.0072      2.00000
     73      -6.9426      2.00000
     74      -6.9394      2.00000
     75      -6.9274      2.00000
     76      -6.9117      2.00000
     77      -6.9104      2.00000
     78      -6.6900      2.00000
     79      -6.6710      2.00000
     80      -6.5981      2.00000
     81      -6.5469      2.00000
     82      -6.5149      2.00000
     83      -6.5109      2.00000
     84      -6.4996      2.00000
     85      -6.4783      2.00000
     86      -6.4719      2.00000
     87      -6.4654      2.00000
     88      -6.4546      2.00000
     89      -6.4439      2.00000
     90      -6.4409      2.00000
     91      -6.4201      2.00000
     92      -6.2938      2.00000
     93      -6.0330      2.00000
     94      -6.0299      2.00000
     95      -6.0072      2.00000
     96      -5.9872      2.00000
     97      -5.9842      2.00000
     98      -5.9828      2.00000
     99      -5.9296      2.00000
    100      -5.5693      2.00000
    101      -5.5647      2.00000
    102      -5.5572      2.00000
    103      -5.5552      2.00000
    104      -5.5347      2.00000
    105      -5.5337      2.00000
    106      -5.4532      2.00000
    107      -5.4517      2.00000
    108      -5.4510      2.00000
    109      -5.4502      2.00000
    110      -5.3622      2.00000
    111      -5.3514      2.00000
    112      -5.3480      2.00000
    113      -5.3381      2.00000
    114      -5.2862      2.00000
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    312       2.9786     -0.00000
    313       2.9925     -0.00000
    314       2.9953     -0.00000
    315       3.1104     -0.00000
    316       3.1225     -0.00000
    317       3.1323     -0.00000
    318       3.1347     -0.00000
    319       3.1947     -0.00000
    320       3.2151     -0.00000
    321       3.2256     -0.00000
    322       3.2295     -0.00000
    323       3.2772     -0.00000
    324       3.2781     -0.00000
    325       3.2784     -0.00000
    326       3.2813     -0.00000
    327       3.3590     -0.00000
    328       3.3599     -0.00000
    329       3.5854     -0.00000
    330       3.6059     -0.00000
    331       3.6169     -0.00000
    332       3.6193     -0.00000
    333       3.6415     -0.00000
    334       3.6711     -0.00000
    335       3.8761     -0.00000
    336       3.8765     -0.00000
    337       3.8991     -0.00000
    338       3.8998     -0.00000
    339       3.9699     -0.00000
    340       3.9719     -0.00000
    341       3.9742     -0.00000
    342       3.9747     -0.00000
    343       3.9763     -0.00000
    344       3.9773     -0.00000
    345       4.2244     -0.00000
    346       4.2250     -0.00000
    347       4.2265     -0.00000
    348       4.2268     -0.00000
    349       4.2700     -0.00000
    350       4.3011     -0.00000
    351       4.3031     -0.00000
    352       4.3115     -0.00000
    353       4.3154     -0.00000
    354       4.3164     -0.00000
    355       4.4312     -0.00000
    356       4.4372     -0.00000
    357       4.6094     -0.00000
    358       4.6108     -0.00000
    359       4.6641     -0.00000
    360       4.6671     -0.00000
    361       4.6681     -0.00000
    362       4.6691     -0.00000
    363       4.7037     -0.00000
    364       4.7045     -0.00000
    365       4.7748     -0.00000
    366       4.7785     -0.00000
    367       4.7811     -0.00000
    368       4.7823     -0.00000
    369       4.7843     -0.00000
    370       4.7848     -0.00000
    371       4.7861     -0.00000
    372       4.7871     -0.00000
    373       4.9082     -0.00000
    374       4.9248     -0.00000
    375       4.9307     -0.00000
    376       4.9361     -0.00000
    377       4.9994     -0.00000
    378       5.0017     -0.00000
    379       5.0614     -0.00000
    380       5.0630     -0.00000
    381       5.0641     -0.00000
    382       5.0647     -0.00000
    383       5.3303     -0.00000
    384       5.3317     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.976  26.479  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000
 26.479  36.952  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000
 -0.000  -0.000   4.262   0.000  -0.000   7.947   0.000  -0.000
 -0.000  -0.000   0.000   4.262  -0.000   0.000   7.947  -0.000
 -0.000  -0.000  -0.000  -0.000   4.262  -0.000  -0.000   7.946
 -0.000  -0.000   7.947   0.000  -0.000  14.826   0.000  -0.000
 -0.001  -0.001   0.000   7.947  -0.000   0.000  14.826  -0.000
 -0.000  -0.000  -0.000  -0.000   7.946  -0.000  -0.000  14.825
 total augmentation occupancy for first ion, spin component:           1
  5.521  -2.059   0.003  -0.003  -0.000  -0.001   0.001   0.000
 -2.059   0.882   0.001  -0.002   0.000   0.000  -0.000  -0.000
  0.003   0.001   2.885  -0.003  -0.000  -0.647   0.001  -0.000
 -0.003  -0.002  -0.003   2.894   0.000   0.001  -0.647  -0.000
 -0.000   0.000  -0.000   0.000   2.936  -0.000  -0.000  -0.653
 -0.001   0.000  -0.647   0.001  -0.000   0.153  -0.000   0.000
  0.001  -0.000   0.001  -0.647  -0.000  -0.000   0.153   0.000
  0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   19839.13697-24294.79280 12899.68773    39.26223    65.95860   100.92258
  Hartree 25855.55067-16698.04520 21175.79421    31.00601    43.48557    73.45488
  E(xc)   -2165.79231 -2166.67151 -2174.21005    -0.02514     0.04491     0.08602
  Local  -52963.26828 33663.95676-41711.16490   -70.93064  -110.75657  -172.02078
  n-local  2979.43636  3001.47333  2954.03257     0.73705     1.24884     0.55864
  augment  -414.11121  -403.19135  -381.31944     0.07105    -0.13341    -0.08573
  Kinetic  6699.77743  6481.36538  6998.74902     1.93631    -1.78528    -2.96306
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       93.0806413   -153.5543798     23.9201454      2.0568674     -1.9373450     -0.0474535
  in kB       41.2874429    -68.1115600     10.6101723      0.9123572     -0.8593411     -0.0210488
  external PRESSURE =      -5.4046483 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.523E-02 0.271E+02 0.163E+01   0.648E-02 -.270E+02 -.158E+01   -.282E-02 -.663E-01 0.606E-01   -.105E-05 -.141E-03 0.151E-04
   -.631E-02 -.168E+02 0.166E+01   0.795E-02 0.167E+02 -.171E+01   -.302E-02 0.840E-01 -.597E-01   0.231E-06 0.259E-03 0.138E-04
   0.549E-02 0.271E+02 0.155E+01   0.101E-02 -.270E+02 -.155E+01   -.693E-02 -.713E-01 -.893E-01   0.538E-05 -.166E-03 0.352E-04
   0.676E-02 -.172E+02 0.776E+00   -.828E-03 0.171E+02 -.778E+00   -.631E-02 0.816E-01 0.879E-01   0.536E-05 0.264E-03 -.833E-05
   -.203E+01 -.945E+02 0.687E+02   0.171E+01 0.915E+02 -.619E+02   0.142E+00 0.509E+01 -.484E+01   -.235E-04 0.114E-02 0.186E-03
   -.180E+01 0.108E+03 -.470E+02   0.158E+01 -.105E+03 0.402E+02   0.274E+00 -.468E+01 0.482E+01   -.303E-04 -.105E-02 0.526E-04
   -.319E+01 -.856E+02 -.312E+02   0.287E+01 0.833E+02 0.248E+02   0.248E+00 0.455E+01 0.485E+01   -.355E-05 0.124E-02 0.291E-03
   -.306E+01 0.109E+03 0.479E+02   0.268E+01 -.106E+03 -.415E+02   0.302E+00 -.451E+01 -.489E+01   0.153E-05 -.109E-02 -.631E-04
   -.111E+00 0.118E+03 -.224E+00   0.114E+00 -.118E+03 0.701E+00   -.238E-01 -.180E-01 0.125E+00   -.974E-05 -.837E-03 0.782E-04
   -.124E+00 -.111E+03 0.101E+02   0.138E+00 0.111E+03 -.106E+02   -.381E-01 0.147E-01 -.133E+00   -.215E-05 0.861E-03 0.723E-04
   0.566E-01 0.116E+03 0.802E+01   -.386E-01 -.116E+03 -.837E+01   -.365E-01 0.798E-01 -.166E+00   0.507E-05 -.821E-03 0.679E-04
   0.912E-01 -.113E+03 -.146E+01   -.953E-01 0.113E+03 0.182E+01   -.205E-01 -.648E-01 0.155E+00   0.196E-05 0.811E-03 0.330E-04
   -.382E-01 -.588E+02 0.456E+01   0.459E-01 0.587E+02 -.420E+01   -.120E-01 0.193E+00 -.125E+00   -.147E-05 0.569E-03 0.113E-04
   -.111E-01 0.703E+02 0.829E+00   0.195E-01 -.702E+02 -.120E+01   -.119E-01 -.172E+00 0.125E+00   -.175E-05 -.462E-03 0.661E-04
   -.205E-01 -.571E+02 0.258E+01   0.360E-01 0.570E+02 -.287E+01   -.179E-01 0.133E+00 0.824E-01   0.355E-05 0.603E-03 0.361E-04
   -.169E-01 0.706E+02 0.163E+01   0.320E-01 -.706E+02 -.134E+01   -.183E-01 -.119E+00 -.824E-01   0.582E-05 -.447E-03 0.192E-04
   -.818E-02 0.270E+02 -.695E+00   0.837E-02 -.270E+02 0.727E+00   -.155E-02 -.716E-01 0.650E-01   -.107E-05 -.177E-03 -.262E-04
   -.133E-01 -.148E+02 0.231E+00   0.168E-01 0.148E+02 -.256E+00   -.408E-02 0.801E-01 -.701E-01   -.102E-05 0.255E-03 0.206E-04
   -.368E-02 0.270E+02 -.130E+01   0.355E-02 -.270E+02 0.129E+01   -.186E-02 -.712E-01 -.784E-01   0.305E-05 -.159E-03 -.187E-04
   -.863E-02 -.150E+02 0.116E+01   0.828E-02 0.150E+02 -.116E+01   -.277E-02 0.714E-01 0.857E-01   0.265E-05 0.249E-03 -.322E-05
   -.324E+01 -.779E+02 0.413E+02   0.291E+01 0.751E+02 -.348E+02   0.206E+00 0.484E+01 -.485E+01   -.303E-04 0.137E-02 -.147E-03
   -.205E+01 0.942E+02 -.466E+02   0.175E+01 -.915E+02 0.401E+02   0.251E+00 -.469E+01 0.484E+01   -.452E-04 -.974E-03 0.705E-04
   -.249E+01 -.844E+02 -.565E+02   0.217E+01 0.820E+02 0.501E+02   0.228E+00 0.460E+01 0.485E+01   -.626E-05 0.131E-02 -.156E-03
   -.173E+01 0.961E+02 0.501E+02   0.138E+01 -.937E+02 -.436E+02   0.249E+00 -.458E+01 -.485E+01   -.142E-04 -.929E-03 0.409E-04
   -.143E+00 0.114E+03 -.586E+01   0.149E+00 -.114E+03 0.628E+01   -.299E-01 0.191E-01 0.127E+00   -.973E-05 -.866E-03 -.373E-04
   -.399E+00 -.988E+02 0.468E+01   0.422E+00 0.990E+02 -.510E+01   -.445E-01 -.155E-01 -.127E+00   -.524E-05 0.111E-02 0.348E-04
   -.454E-01 0.115E+03 0.895E+00   0.578E-01 -.115E+03 -.125E+01   -.351E-01 0.807E-01 -.162E+00   -.187E-05 -.853E-03 -.802E-04
   -.249E+00 -.100E+03 -.146E+00   0.266E+00 0.101E+03 0.480E+00   -.375E-01 -.108E+00 0.178E+00   -.284E-06 0.106E-02 0.750E-04
   -.752E-01 -.554E+02 -.661E+00   0.785E-01 0.554E+02 0.998E+00   -.944E-02 0.162E+00 -.110E+00   -.576E-05 0.642E-03 -.221E-04
   -.263E-01 0.680E+02 -.606E+00   0.292E-01 -.679E+02 0.269E+00   -.755E-02 -.161E+00 0.117E+00   -.411E-05 -.527E-03 0.103E-04
   -.237E-01 -.565E+02 -.371E+01   0.372E-01 0.565E+02 0.340E+01   -.174E-01 0.142E+00 0.103E+00   0.115E-05 0.618E-03 -.164E-04
   0.831E-02 0.683E+02 0.209E+01   0.253E-02 -.682E+02 -.179E+01   -.152E-01 -.131E+00 -.928E-01   0.340E-05 -.517E-03 0.219E-04
   -.185E-02 0.271E+02 -.978E+00   0.461E-02 -.271E+02 0.997E+00   -.344E-02 -.713E-01 0.844E-01   -.780E-08 -.102E-03 -.200E-04
   -.685E-02 -.165E+02 -.185E+01   0.938E-02 0.165E+02 0.183E+01   -.309E-02 0.795E-01 -.736E-01   -.192E-05 0.266E-03 -.132E-05
   -.730E-02 0.271E+02 -.120E+00   0.579E-02 -.271E+02 0.117E+00   -.200E-02 -.553E-01 -.872E-01   0.461E-05 -.948E-04 0.151E-04
   -.826E-02 -.159E+02 -.208E+01   0.606E-02 0.159E+02 0.208E+01   -.834E-03 0.730E-01 0.883E-01   0.302E-05 0.260E-03 -.195E-04
   -.166E+01 -.104E+03 0.373E+02   0.132E+01 0.101E+03 -.308E+02   0.225E+00 0.476E+01 -.484E+01   -.294E-04 0.107E-02 -.197E-03
   -.160E+01 0.107E+03 -.535E+02   0.129E+01 -.104E+03 0.470E+02   0.249E+00 -.467E+01 0.483E+01   -.234E-04 -.116E-02 -.247E-05
   -.134E+01 -.106E+03 -.468E+02   0.101E+01 0.104E+03 0.404E+02   0.231E+00 0.462E+01 0.483E+01   -.282E-05 0.985E-03 -.134E-04
   -.170E+01 0.103E+03 0.368E+02   0.136E+01 -.100E+03 -.303E+02   0.240E+00 -.460E+01 -.485E+01   -.182E-04 -.101E-02 -.805E-04
   -.573E-01 0.120E+03 -.615E+01   0.746E-01 -.120E+03 0.656E+01   -.376E-01 0.390E-01 0.140E+00   -.406E-05 -.850E-03 -.342E-04
   -.180E+00 -.109E+03 -.258E+01   0.195E+00 0.109E+03 0.218E+01   -.380E-01 -.339E-01 -.149E+00   -.103E-04 0.909E-03 -.101E-03
   -.168E+00 0.120E+03 0.402E+01   0.202E+00 -.121E+03 -.435E+01   -.434E-01 0.133E+00 -.182E+00   0.355E-05 -.849E-03 0.811E-05
   -.151E+00 -.105E+03 -.113E+02   0.157E+00 0.106E+03 0.117E+02   -.323E-01 -.748E-01 0.166E+00   0.127E-05 0.980E-03 -.102E-03
   -.278E-01 -.610E+02 -.136E+01   0.281E-01 0.609E+02 0.169E+01   -.636E-02 0.160E+00 -.986E-01   -.253E-05 0.536E-03 -.213E-04
   -.152E-01 0.700E+02 -.276E+01   0.165E-01 -.700E+02 0.244E+01   -.744E-02 -.142E+00 0.103E+00   -.122E-05 -.462E-03 -.457E-04
   0.180E-01 -.616E+02 -.122E+01   -.595E-02 0.616E+02 0.913E+00   -.152E-01 0.153E+00 0.868E-01   0.482E-05 0.519E-03 0.674E-05
   -.511E-02 0.693E+02 -.137E+01   0.137E-01 -.693E+02 0.169E+01   -.139E-01 -.145E+00 -.904E-01   0.169E-05 -.481E-03 -.744E-04
   0.692E-02 0.271E+02 0.159E+01   -.646E-02 -.270E+02 -.159E+01   -.151E-02 -.548E-01 0.825E-01   0.110E-05 -.142E-03 0.102E-04
   0.889E-02 -.168E+02 0.170E+01   -.794E-02 0.167E+02 -.171E+01   -.207E-02 0.744E-01 -.808E-01   0.361E-06 0.258E-03 0.177E-04
   -.329E-02 0.270E+02 0.155E+01   -.100E-02 -.270E+02 -.156E+01   0.151E-02 -.672E-01 -.827E-01   -.535E-05 -.168E-03 0.373E-04
   -.567E-02 -.172E+02 0.786E+00   0.851E-03 0.171E+02 -.780E+00   0.167E-02 0.755E-01 0.823E-01   -.569E-05 0.264E-03 -.713E-05
   -.233E+00 -.938E+02 0.613E+02   -.132E+00 0.912E+02 -.548E+02   0.253E+00 0.474E+01 -.484E+01   0.158E-04 0.110E-02 0.191E-03
   -.960E+00 0.108E+03 -.398E+02   0.615E+00 -.105E+03 0.333E+02   0.265E+00 -.465E+01 0.483E+01   0.249E-04 -.100E-02 0.478E-04
   0.628E+00 -.826E+02 -.304E+02   -.968E+00 0.797E+02 0.238E+02   0.224E+00 0.482E+01 0.493E+01   0.197E-05 0.127E-02 0.305E-03
   0.690E+00 0.108E+03 0.483E+02   -.106E+01 -.105E+03 -.418E+02   0.209E+00 -.465E+01 -.494E+01   -.203E-05 -.114E-02 -.555E-04
   0.873E-01 0.118E+03 -.222E+00   -.804E-01 -.118E+03 0.600E+00   -.268E-01 0.632E-01 0.154E+00   0.892E-05 -.833E-03 0.704E-04
   0.138E+00 -.110E+03 0.101E+02   -.116E+00 0.111E+03 -.104E+02   -.380E-01 -.486E-01 -.149E+00   0.259E-05 0.856E-03 0.756E-04
   -.594E-01 0.115E+03 0.804E+01   0.673E-01 -.116E+03 -.842E+01   -.362E-01 0.593E-01 -.143E+00   -.393E-05 -.839E-03 0.756E-04
   -.132E+00 -.112E+03 -.142E+01   0.129E+00 0.113E+03 0.178E+01   -.277E-01 -.615E-01 0.148E+00   -.262E-05 0.821E-03 0.316E-04
   0.455E-01 -.588E+02 0.447E+01   -.455E-01 0.587E+02 -.415E+01   -.627E-02 0.162E+00 -.104E+00   0.460E-06 0.567E-03 0.629E-05
   0.189E-01 0.703E+02 0.917E+00   -.185E-01 -.702E+02 -.123E+01   -.512E-02 -.139E+00 0.103E+00   0.168E-05 -.463E-03 0.714E-04
   0.348E-01 -.570E+02 0.258E+01   -.351E-01 0.569E+02 -.289E+01   -.670E-02 0.149E+00 0.947E-01   -.256E-05 0.602E-03 0.396E-04
   0.290E-01 0.706E+02 0.166E+01   -.317E-01 -.706E+02 -.135E+01   -.531E-02 -.140E+00 -.998E-01   -.544E-05 -.451E-03 0.189E-04
   0.948E-02 0.270E+02 -.712E+00   -.835E-02 -.270E+02 0.727E+00   -.249E-02 -.671E-01 0.765E-01   0.935E-06 -.177E-03 -.283E-04
   0.161E-01 -.148E+02 0.245E+00   -.168E-01 0.148E+02 -.256E+00   -.127E-02 0.742E-01 -.787E-01   0.157E-05 0.252E-03 0.209E-04
   0.590E-02 0.270E+02 -.130E+01   -.354E-02 -.270E+02 0.129E+01   -.294E-02 -.656E-01 -.792E-01   -.277E-05 -.158E-03 -.182E-04
   0.964E-02 -.150E+02 0.118E+01   -.826E-02 0.150E+02 -.116E+01   -.177E-02 0.804E-01 0.780E-01   -.321E-05 0.251E-03 -.529E-05
   0.784E+00 -.797E+02 0.396E+02   -.113E+01 0.770E+02 -.332E+02   0.236E+00 0.474E+01 -.483E+01   0.218E-04 0.138E-02 -.140E-03
   -.567E+00 0.948E+02 -.450E+02   0.240E+00 -.922E+02 0.385E+02   0.249E+00 -.467E+01 0.483E+01   0.376E-04 -.927E-03 0.595E-04
   -.885E-01 -.808E+02 -.572E+02   -.246E+00 0.781E+02 0.508E+02   0.226E+00 0.468E+01 0.488E+01   0.379E-05 0.131E-02 -.142E-03
   -.817E+00 0.947E+02 0.503E+02   0.473E+00 -.921E+02 -.438E+02   0.224E+00 -.462E+01 -.487E+01   0.116E-04 -.976E-03 0.344E-04
   0.122E+00 0.114E+03 -.589E+01   -.116E+00 -.114E+03 0.628E+01   -.287E-01 0.451E-01 0.137E+00   0.111E-04 -.856E-03 -.396E-04
   0.413E+00 -.992E+02 0.476E+01   -.393E+00 0.994E+02 -.516E+01   -.419E-01 -.365E-01 -.123E+00   0.538E-05 0.111E-02 0.305E-04
   0.359E-01 0.115E+03 0.848E+00   -.292E-01 -.115E+03 -.121E+01   -.336E-01 0.695E-01 -.153E+00   0.115E-05 -.871E-03 -.812E-04
   0.218E+00 -.996E+02 -.258E-02   -.236E+00 0.998E+02 0.397E+00   -.163E-01 -.392E-01 0.137E+00   0.531E-06 0.108E-02 0.736E-04
   0.813E-01 -.555E+02 -.677E+00   -.779E-01 0.554E+02 0.993E+00   -.915E-02 0.139E+00 -.972E-01   0.461E-05 0.638E-03 -.215E-04
   0.332E-01 0.680E+02 -.594E+00   -.284E-01 -.679E+02 0.272E+00   -.896E-02 -.150E+00 0.110E+00   0.460E-05 -.525E-03 0.110E-04
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 -----------------------------------------------------------------------------------------------
   0.553E+03 -.815E+01 0.261E+01   0.430E-12 0.158E-11 -.355E-12   -.553E+03 0.843E+01 -.248E+01   -.120E-01 0.811E-02 0.309E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001771     -0.018005      0.106627
      0.00000     12.39458      3.05075        -0.001591      0.027535     -0.108460
      1.93346     10.46111      5.78509        -0.000623     -0.024539     -0.089682
      1.93346     12.39458      1.68358        -0.000574      0.026304      0.084939
      0.00000     18.19497      4.41792        -0.179359      2.087499      1.950888
      0.00000      4.66072      3.05075         0.061508     -1.868508     -1.973626
      1.93346     18.19497      5.78509        -0.070671      2.195690     -1.565714
      1.93346      4.66072      1.68358        -0.079226     -2.158985      1.541474
      0.00000      6.59418      4.41792        -0.021368     -0.193908      0.600531
      0.00000     16.26151      3.05075        -0.024093      0.194482     -0.598481
      1.93346      6.59418      5.78509        -0.018713     -0.180094     -0.524313
      1.93346     16.26151      1.68358        -0.024789      0.182711      0.514262
      0.00000     14.32804      4.41792        -0.004522      0.123950      0.238031
      0.00000      8.52765      3.05075        -0.003722     -0.108640     -0.242384
      1.93346     14.32804      5.78509        -0.002660      0.110528     -0.208114
      1.93346      8.52765      1.68358        -0.003334     -0.109852      0.203237
      0.00000     10.46111      9.88659        -0.001556     -0.026654      0.095613
      0.00000     12.39458      8.51942        -0.000713      0.024791     -0.095373
      1.93346     10.46111     11.25376        -0.002190     -0.026606     -0.085040
      1.93346     12.39458      7.15225        -0.003321      0.025210      0.085039
      0.00000     18.19497      9.88659        -0.123334      2.057587      1.710355
      0.00000      4.66072      8.51942        -0.041153     -1.997076     -1.711062
      1.93346     18.19497     11.25376        -0.096780      2.142423     -1.576402
      1.93346      4.66072      7.15225        -0.101790     -2.121205      1.571529
      0.00000      6.59418      9.88659        -0.023881     -0.191682      0.544558
      0.00000     16.26151      8.51942        -0.022074      0.188445     -0.548790
      1.93346      6.59418     11.25376        -0.022983     -0.185124     -0.517665
      1.93346     16.26151      7.15225        -0.020248      0.179708      0.511502
      0.00000     14.32804      9.88659        -0.006336      0.112371      0.225721
      0.00000      8.52765      8.51942        -0.004872     -0.113457     -0.220429
      1.93346     14.32804     11.25376        -0.004121      0.107887     -0.208219
      1.93346      8.52765      7.15225        -0.004514     -0.103791      0.210644
      0.00000     10.46111     15.35526        -0.000889     -0.026664      0.103032
      0.00000     12.39458     13.98809        -0.000768      0.027713     -0.096940
      1.93346     10.46111      0.31642        -0.003702     -0.016176     -0.090602
      1.93346     12.39458     12.62092        -0.003236      0.021868      0.094828
      0.00000     18.19497     15.35526        -0.112533      2.068164      1.667342
      0.00000      4.66072     13.98809        -0.061633     -2.026379     -1.670285
      1.93346     18.19497      0.31642        -0.101159      2.142188     -1.595715
      1.93346      4.66072     12.62092        -0.106108     -2.137741      1.589796
      0.00000      6.59418     15.35526        -0.020461     -0.188621      0.548206
      0.00000     16.26151     13.98809        -0.023285      0.192212     -0.543219
      1.93346      6.59418      0.31642        -0.008808     -0.181623     -0.516072
      1.93346     16.26151     12.62092        -0.026233      0.177706      0.524624
      0.00000     14.32804     15.35526        -0.006276      0.110205      0.229750
      0.00000      8.52765     13.98809        -0.006342     -0.107603     -0.223817
      1.93346     14.32804      0.31642        -0.003325      0.119055     -0.220896
      1.93346      8.52765     12.62092        -0.005523     -0.113770      0.223394
      3.86693     10.46111      4.41792        -0.001256     -0.015790      0.089171
      3.86693     12.39458      3.05075        -0.001321      0.025632     -0.091245
      5.80039     10.46111      5.78509        -0.002985     -0.023673     -0.093618
      5.80039     12.39458      1.68358        -0.003359      0.025565      0.087654
      3.86693     18.19497      4.41792        -0.112770      2.085558      1.652740
      3.86693      4.66072      3.05075        -0.080943     -2.045962     -1.658189
      5.80039     18.19497      5.78509        -0.116707      2.006292     -1.620578
      5.80039      4.66072      1.68358        -0.158933     -1.977091      1.573801
      3.86693      6.59418      4.41792        -0.020090     -0.182159      0.531882
      3.86693     16.26151      3.05075        -0.016171      0.185734     -0.530563
      5.80039      6.59418      5.78509        -0.028479     -0.176959     -0.526040
      5.80039     16.26151      1.68358        -0.030854      0.181089      0.515395
      3.86693     14.32804      4.41792        -0.006480      0.119878      0.211949
      3.86693      8.52765      3.05075        -0.004903     -0.104881     -0.215984
      5.80039     14.32804      5.78509        -0.007227      0.113088     -0.219836
      5.80039      8.52765      1.68358        -0.008278     -0.109571      0.214222
      3.86693     10.46111      9.88659        -0.001570     -0.026430      0.091053
      3.86693     12.39458      8.51942        -0.002188      0.024825     -0.089896
      5.80039     10.46111     11.25376        -0.000784     -0.027669     -0.087035
      5.80039     12.39458      7.15225        -0.000591      0.025740      0.091296
      3.86693     18.19497      9.88659        -0.105651      2.066798      1.629618
      3.86693      4.66072      8.51942        -0.077912     -2.045421     -1.625589
      5.80039     18.19497     11.25376        -0.108611      2.081772     -1.592329
      5.80039      4.66072      7.15225        -0.121073     -2.077195      1.578844
      3.86693      6.59418      9.88659        -0.023725     -0.187944      0.525464
      3.86693     16.26151      8.51942        -0.022224      0.178902     -0.526743
      5.80039      6.59418     11.25376        -0.027014     -0.183907     -0.518619
      5.80039     16.26151      7.15225        -0.034611      0.192250      0.530681
      3.86693     14.32804      9.88659        -0.005953      0.113505      0.218171
      3.86693      8.52765      8.51942        -0.004303     -0.111711     -0.212427
      5.80039     14.32804     11.25376        -0.005685      0.108128     -0.211729
      5.80039      8.52765      7.15225        -0.006219     -0.104383      0.215005
      3.86693     10.46111     15.35526        -0.002091     -0.027167      0.100579
      3.86693     12.39458     13.98809        -0.001592      0.027923     -0.095271
      5.80039     10.46111      0.31642         0.000126     -0.017076     -0.096637
      5.80039     12.39458     12.62092        -0.001039      0.022748      0.096714
      3.86693     18.19497     15.35526        -0.101387      2.064087      1.628498
      3.86693      4.66072     13.98809        -0.079953     -2.046494     -1.627550
      5.80039     18.19497      0.31642        -0.108887      2.127245     -1.598527
      5.80039      4.66072     12.62092        -0.115304     -2.114800      1.594315
      3.86693      6.59418     15.35526        -0.030172     -0.179250      0.536238
      3.86693     16.26151     13.98809        -0.023926      0.190337     -0.533817
      5.80039      6.59418      0.31642        -0.027725     -0.182157     -0.527669
      5.80039     16.26151     12.62092        -0.029049      0.181473      0.530977
      3.86693     14.32804     15.35526        -0.005419      0.108634      0.225692
      3.86693      8.52765     13.98809        -0.000484     -0.110047     -0.220862
      5.80039     14.32804      0.31642        -0.004970      0.119359     -0.223017
      5.80039      8.52765     12.62092        -0.006222     -0.110935      0.224081
      6.93898     24.98491      8.66625        -3.382619      0.279673      0.275569
      0.00000      2.82750      2.89296         2.645677      3.000460      3.154147
      1.93346      2.82072      1.68358         1.877385      2.869863     -2.532045
      0.00000      2.82147      8.46665         1.694052      2.789481      2.571888
      1.93346      2.82072      7.15225         1.466413      2.769787     -2.393226
      0.00000      2.82099     13.95642         1.522349      2.770919      2.441388
      1.93346      2.82072     12.62092         1.405383      2.761007     -2.350034
      3.86693      2.82086      3.02813         1.479469      2.757932      2.401232
      5.80039      2.82072      1.68358         0.929809      2.729516     -2.574016
      3.86693      2.82080      8.50183         1.420187      2.737899      2.361017
      5.80039      2.82072      7.15225         1.256642      2.714585     -2.385487
      3.86693      2.82077     13.97369         1.392038      2.734696      2.346966
      5.80039      2.82072     12.62092         1.304153      2.730138     -2.351642
      0.00000     20.02819      4.57571         0.345261     -1.983491     -3.033317
      1.93346     20.03497      5.78509         1.917307     -2.856386      2.570623
      0.00000     20.03422      9.93936         0.925161     -2.434145     -2.550306
      1.93346     20.03497     11.25376         1.476709     -2.766482      2.388222
      0.00000     20.03470     15.38693         1.065057     -2.555748     -2.446419
      1.93346     20.03497      0.31642         1.409135     -2.754092      2.354625
      3.86693     20.03483      4.44054         1.149676     -2.594288     -2.409383
      5.80039     20.03497      5.78509         0.922769     -2.605452      2.571157
      3.86693     20.03489      9.90418         1.170918     -2.615361     -2.363002
      5.80039     20.03497     11.25376         1.248739     -2.686743      2.383726
      3.86693     20.03492     15.36966         1.180554     -2.634125     -2.355591
      5.80039     20.03497      0.31642         1.303242     -2.731548      2.340989
      6.83260      2.58312      2.89590        -2.707911     -0.970457     -0.127412
      1.02909      2.50023      1.71423        -1.273390     -0.240109      0.102492
      6.82984      2.52617      8.48808        -1.616194     -0.487329     -0.127671
      1.02909      2.50023      7.18290        -1.234395     -0.244178      0.138068
      6.82961      2.51559     13.98154        -1.415768     -0.403086     -0.124809
      1.02909      2.50023     12.65157        -1.229846     -0.246921      0.139276
      2.96262      2.51113      3.05483        -1.341074     -0.358514     -0.155499
      4.89602      2.50023      1.71423        -1.248425     -0.260252      0.160525
      2.96260      2.50868      8.52940        -1.287170     -0.343571     -0.133233
      4.89602      2.50023      7.18290        -1.236233     -0.247793      0.140841
      2.96259      2.50713     14.00183        -1.259725     -0.326750     -0.127846
      4.89602      2.50023     12.65157        -1.230586     -0.249377      0.141507
      6.83305     20.42767      4.57277        -0.187794     -0.397589      0.082428
      1.02909     20.35546      5.75444        -1.292226      0.211622     -0.136459
      6.82989     20.38139      9.91793        -0.760388     -0.000248      0.139451
      1.02909     20.35546     11.22311        -1.236240      0.231977     -0.139621
      6.82963     20.37123     15.36181        -0.909630      0.123511      0.134733
      1.02909     20.35546      0.28577        -1.233932      0.241064     -0.146671
      2.96263     20.36679      4.41384        -0.979889      0.152335      0.157054
      4.89602     20.35546      5.75444        -1.276841      0.226615     -0.140985
      2.96260     20.36430      9.87661        -1.008423      0.188585      0.135244
      4.89602     20.35546     11.22311        -1.247321      0.229057     -0.134667
      2.96259     20.36271     15.34152        -1.029071      0.196794      0.133770
      4.89602     20.35546      0.28577        -1.230114      0.243220     -0.135719
      6.45523     27.08562     10.47751        -0.040317      0.204141     -0.005934
      5.88403     26.28674     11.96179        -0.201584      0.068099      0.353887
      7.53568     25.98848     11.37145         0.547263      0.124093      0.309777
      7.37846     23.74446     11.29810         0.522350     -0.219650      0.295614
      5.69697     23.63504     11.86897        -0.210897     -0.071541      0.348747
      6.16463     22.87225     10.33047        -0.079009     -0.180648     -0.016664
      6.28787     27.17555      7.14696        -0.039362      0.234212      0.003395
      6.95038     26.13477      5.86327         0.456718      0.121696     -0.411183
      5.23464     26.60437      5.83070        -0.262599      0.135038     -0.290201
      5.04316     23.78795      5.75111        -0.289067     -0.075244     -0.303680
      6.80752     24.00856      5.81053         0.441671     -0.154956     -0.417205
      5.99396     23.00626      7.03682        -0.073112     -0.234610     -0.015849
      0.11368     26.09252      8.62214         0.666943      0.965621     -0.008598
      7.67046     23.75786      8.55237         0.518038     -1.049116     -0.067541
      5.99426     25.00789     10.25170         2.053824     -0.237342     -0.246968
      5.71681     25.11747      7.28961         2.256100     -0.248377     -0.126760
      6.50489     26.17245     11.07519        -0.823302     -0.908245     -0.851522
      6.33453     23.72503     10.99166        -0.711366      1.136293     -0.794001
      6.07390     26.34265      6.47298        -0.733027     -0.910889      0.929815
      5.90524     23.89459      6.40717        -0.619532      0.997303      1.028099
 -----------------------------------------------------------------------------------
    total drift:                                0.033248      0.290851      0.134418


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -872.7149687621 eV

  energy  without entropy=     -872.7665501734  energy(sigma->0) =     -872.73216257
 


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.2994325E+02  (-0.5156106E+03)
 number of electron     596.0000075 magnetization 
 augmentation part       -5.3678071 magnetization 

  free energy =  -0.842771716038E+03  energy without entropy=  -0.842810113896E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.3588913E+02  (-0.4372223E+02)
 number of electron     596.0000108 magnetization 
 augmentation part       -4.9261087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7232
  0.7232

  free energy =  -0.878660845625E+03  energy without entropy=  -0.878675398563E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3309532E+01  (-0.1803520E+01)
 number of electron     596.0000111 magnetization 
 augmentation part       -4.5114285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0399
  1.0399  1.0399

  free energy =  -0.875351313630E+03  energy without entropy=  -0.875367360142E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1690707E+01  (-0.2022976E+01)
 number of electron     596.0000104 magnetization 
 augmentation part       -5.5042119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9926
  1.3499  0.8439  0.7840

  free energy =  -0.873660606873E+03  energy without entropy=  -0.873676595871E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2040687E+00  (-0.1132735E+00)
 number of electron     596.0000102 magnetization 
 augmentation part       -5.5758350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1121
  1.8332  0.8095  0.8095  0.9962

  free energy =  -0.873456538171E+03  energy without entropy=  -0.873472220399E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.8158533E-01  (-0.8352377E-01)
 number of electron     596.0000103 magnetization 
 augmentation part       -5.4134410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1839
  2.0159  0.9773  0.9773  0.9744  0.9744

  free energy =  -0.873374952841E+03  energy without entropy=  -0.873391024270E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6274511E-02  (-0.3090792E-01)
 number of electron     596.0000103 magnetization 
 augmentation part       -5.2932072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2093
  2.3265  1.1603  1.1603  0.8945  0.8945  0.8200

  free energy =  -0.873381227352E+03  energy without entropy=  -0.873397406572E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   8)  ---------------------------------------



 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.1249569E-02  (-0.4778685E-02)
 number of electron     596.0000104 magnetization 
 augmentation part       -5.2572450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2421
  2.4707  1.3231  1.3231  0.9164  0.9164  0.9304  0.8148

  free energy =  -0.873382476921E+03  energy without entropy=  -0.873398722275E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1442812E-02  (-0.1023860E-02)
 number of electron     596.0000104 magnetization 
 augmentation part       -5.2412391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2575
  2.5230  1.5002  1.5002  0.8829  0.8829  1.0156  1.0156  0.7399

  free energy =  -0.873383919733E+03  energy without entropy=  -0.873400156215E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1118578E-03  (-0.2193125E-03)
 number of electron     596.0000104 magnetization 
 augmentation part       -5.2497544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2903
  2.6343  1.6472  1.6472  0.8816  0.8816  1.1150  1.1150  0.9412  0.7499

  free energy =  -0.873384031591E+03  energy without entropy=  -0.873400264117E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.4337054E-03  (-0.1088655E-03)
 number of electron     596.0000104 magnetization 
 augmentation part       -5.2557213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2826
  2.6485  2.0911  1.1192  1.1192  0.8878  0.8878  1.1646  1.1646  0.7943  0.9489

  free energy =  -0.873384465297E+03  energy without entropy=  -0.873400710149E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.4034036E-03  (-0.2137823E-04)
 number of electron     596.0000104 magnetization 
 augmentation part       -5.2571047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3412
  3.0330  2.0248  1.3565  1.3565  1.1317  1.1317  0.8897  0.8897  1.2657  0.7614
  0.9130

  free energy =  -0.873384868700E+03  energy without entropy=  -0.873401115066E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4310782E-03  (-0.2509164E-04)
 number of electron     596.0000104 magnetization 
 augmentation part       -5.2580051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4020
  3.4845  2.5265  1.6265  1.6265  1.0204  1.0204  0.8920  0.8920  1.0412  1.0412
  0.8447  0.8079

  free energy =  -0.873385299778E+03  energy without entropy=  -0.873401557534E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2211265E-03  (-0.8845128E-05)
 number of electron     596.0000104 magnetization 
 augmentation part       -5.2570201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4126
  3.8942  2.4843  1.5937  1.5937  1.0827  1.0827  1.1171  1.1171  0.8846  0.8846
  0.9312  0.9312  0.7668

  free energy =  -0.873385520905E+03  energy without entropy=  -0.873401782909E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8299252E-04  (-0.5850980E-05)
 number of electron     596.0000104 magnetization 
 augmentation part       -5.2560772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4286
  4.2809  2.5592  1.6774  1.4263  1.2336  1.2336  1.0587  1.0587  0.8876  0.8876
  1.0451  1.0451  0.8035  0.8035

  free energy =  -0.873385603897E+03  energy without entropy=  -0.873401864441E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  16)  ---------------------------------------



 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.8454886E-04  (-0.1452478E-05)
 number of electron     596.0000104 magnetization 
 augmentation part       -5.2562123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4463
  4.4899  2.5586  1.5942  1.5942  1.5850  1.0505  1.0505  1.2877  0.8864  0.8864
  1.0609  1.0609  0.7721  0.9089  0.9089

  free energy =  -0.873385688446E+03  energy without entropy=  -0.873401949646E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  17)  ---------------------------------------



 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.7768533E-04  (-0.1109806E-05)
 number of electron     596.0000104 magnetization 
 augmentation part       -5.2562345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4729
  4.6860  2.6319  2.0337  2.0337  1.0684  1.0684  1.0718  1.0718  1.2665  1.2665
  0.8876  0.8876  0.9735  0.9735  0.7786  0.8660

  free energy =  -0.873385766131E+03  energy without entropy=  -0.873402025777E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  18)  ---------------------------------------



 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.6413106E-04  (-0.1016520E-05)
 number of electron     596.0000104 magnetization 
 augmentation part       -5.2560450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4890
  5.0329  2.7154  2.2568  1.6213  1.6213  1.0722  1.0722  1.1080  1.1080  0.8867
  0.8867  1.1132  1.1132  1.1069  0.9421  0.7780  0.8786

  free energy =  -0.873385830263E+03  energy without entropy=  -0.873402089150E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  19)  ---------------------------------------



 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.3444643E-04  (-0.5074519E-06)
 number of electron     596.0000104 magnetization 
 augmentation part       -5.2560459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5177
  5.3169  3.1131  2.4838  1.1071  1.1071  1.4563  1.4563  1.5326  1.0342  1.0342
  1.3122  0.8869  0.8869  1.0344  1.0344  0.7768  0.8728  0.8728

  free energy =  -0.873385864709E+03  energy without entropy=  -0.873402124214E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  20)  ---------------------------------------



 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.3362429E-04  (-0.4851678E-06)
 number of electron     596.0000104 magnetization 
 augmentation part       -5.2560667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5348
  5.5984  3.2724  2.5115  1.5478  1.5478  1.4825  1.4825  1.0858  1.0858  1.1078
  1.1078  0.8869  0.8869  1.0533  1.0533  0.9187  0.9187  0.7800  0.8328

  free energy =  -0.873385898333E+03  energy without entropy=  -0.873402157881E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  21)  ---------------------------------------



 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1616032E-04  (-0.1383170E-06)
 number of electron     596.0000104 magnetization 
 augmentation part       -5.2560958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5922
  6.2385  3.8804  2.5237  1.7371  1.7371  1.1227  1.1227  1.5122  1.5122  1.0896
  1.0896  0.8869  0.8869  1.0591  1.0591  0.7773  0.9041  0.9041  0.9002  0.9002

  free energy =  -0.873385914494E+03  energy without entropy=  -0.873402174216E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  22)  ---------------------------------------



 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1156003E-04  (-0.3293545E-06)
 number of electron     596.0000104 magnetization 
 augmentation part       -5.2561271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5687
  6.3493  4.0403  2.5515  1.8985  1.8985  1.0741  1.0741  1.3880  1.3880  0.9887
  0.9887  1.0365  1.0365  0.8869  0.8869  1.0147  1.0147  0.9236  0.9236  0.7829
  0.7966

  free energy =  -0.873385926054E+03  energy without entropy=  -0.873402185923E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  23)  ---------------------------------------



 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1241599E-05  (-0.5825060E-07)
 number of electron     596.0000104 magnetization 
 augmentation part       -5.2561271 magnetization 

  free energy =  -0.873385927295E+03  energy without entropy=  -0.873402187164E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.2396       2 -87.2419       3 -87.2351       4 -87.2343       5 -87.3459
       6 -87.2406       7 -87.2172       8 -87.1875       9 -87.1639      10 -87.1889
      11 -87.1487      12 -87.1517      13 -87.2381      14 -87.2319      15 -87.2226
      16 -87.2220      17 -87.2368      18 -87.2368      19 -87.2355      20 -87.2338
      21 -87.2887      22 -87.2656      23 -87.2356      24 -87.2385      25 -87.1570
      26 -87.1603      27 -87.1483      28 -87.1405      29 -87.2294      30 -87.2294
      31 -87.2241      32 -87.2273      33 -87.2367      34 -87.2363      35 -87.2332
      36 -87.2343      37 -87.2874      38 -87.2722      39 -87.2507      40 -87.2492
      41 -87.1572      42 -87.1581      43 -87.1253      44 -87.1447      45 -87.2276
      46 -87.2290      47 -87.2255      48 -87.2275      49 -87.2361      50 -87.2359
      51 -87.2362      52 -87.2376      53 -87.2648      54 -87.2755      55 -87.2600
      56 -87.3363      57 -87.1526      58 -87.1492      59 -87.1559      60 -87.1504
      61 -87.2264      62 -87.2276      63 -87.2264      64 -87.2348      65 -87.2367
      66 -87.2364      67 -87.2342      68 -87.2361      69 -87.2680      70 -87.2727
      71 -87.2487      72 -87.2745      73 -87.1533      74 -87.1502      75 -87.1526
      76 -87.1474      77 -87.2266      78 -87.2287      79 -87.2247      80 -87.2282
      81 -87.2364      82 -87.2367      83 -87.2392      84 -87.2347      85 -87.2778
      86 -87.2753      87 -87.2529      88 -87.2660      89 -87.1485      90 -87.1533
      91 -87.1750      92 -87.1471      93 -87.2287      94 -87.2243      95 -87.2257
      96 -87.2237      97 -87.3498      98 -74.6399      99 -74.4893     100 -74.7249
     101 -74.5976     102 -74.7498     103 -74.6258     104 -74.7356     105 -75.0024
     106 -74.7398     107 -74.7119     108 -74.7524     109 -74.6793     110 -74.7768
     111 -74.4833     112 -74.7228     113 -74.5631     114 -74.7474     115 -74.6072
     116 -74.6857     117 -74.5742     118 -74.7085     119 -74.5925     120 -74.7392
     121 -74.6097     122 -36.9465     123 -37.0747     124 -37.2964     125 -37.2622
     126 -37.3884     127 -37.3083     128 -37.3871     129 -37.6124     130 -37.4165
     131 -37.3882     132 -37.4450     133 -37.3668     134 -37.8538     135 -37.0548
     136 -37.6027     137 -37.2279     138 -37.5626     139 -37.2948     140 -37.4925
     141 -37.3528     142 -37.4854     143 -37.3121     144 -37.5212     145 -37.3218
     146 -35.7687     147 -35.5552     148 -35.1269     149 -35.1227     150 -35.5470
     151 -35.8022     152 -35.7848     153 -35.1552     154 -35.5735     155 -35.5544
     156 -35.1325     157 -35.7228     158 -33.8348     159 -33.8014     160 -67.1699
     161 -67.2139     162 -53.1419     163 -53.1584     164 -53.1498     165 -53.1343
 
 
 
 E-fermi :   1.9974     XC(G=0):  -6.8680     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4733      2.00000
      2     -19.4695      2.00000
      3     -19.3875      2.00000
      4     -19.3841      2.00000
      5     -19.3771      2.00000
      6     -19.3760      2.00000
      7     -18.8335      2.00000
      8     -18.7709      2.00000
      9     -18.7604      2.00000
     10     -18.7505      2.00000
     11     -18.7246      2.00000
     12     -18.6965      2.00000
     13     -18.6432      2.00000
     14     -18.6395      2.00000
     15     -18.6199      2.00000
     16     -18.6046      2.00000
     17     -18.5712      2.00000
     18     -18.5254      2.00000
     19     -17.9802      2.00000
     20     -17.9741      2.00000
     21     -17.9464      2.00000
     22     -17.9422      2.00000
     23     -17.9047      2.00000
     24     -17.8243      2.00000
     25     -16.9712      2.00000
     26     -16.7081      2.00000
     27     -11.3886      2.00000
     28     -11.3169      2.00000
     29      -9.7822      2.00000
     30      -9.5899      2.00000
     31      -9.3633      2.00000
     32      -9.3139      2.00000
     33      -9.3135      2.00000
     34      -8.9535      2.00000
     35      -8.9282      2.00000
     36      -8.9257      2.00000
     37      -8.8524      2.00000
     38      -8.5179      2.00000
     39      -8.5045      2.00000
     40      -8.3378      2.00000
     41      -8.1804      2.00000
     42      -8.1566      2.00000
     43      -7.9348      2.00000
     44      -7.9342      2.00000
     45      -7.8770      2.00000
     46      -7.8497      2.00000
     47      -7.8084      2.00000
     48      -7.7857      2.00000
     49      -7.7779      2.00000
     50      -7.6187      2.00000
     51      -7.6164      2.00000
     52      -7.6071      2.00000
     53      -7.5973      2.00000
     54      -7.5901      2.00000
     55      -7.5860      2.00000
     56      -7.5710      2.00000
     57      -7.5643      2.00000
     58      -7.5037      2.00000
     59      -7.4337      2.00000
     60      -7.4261      2.00000
     61      -7.3817      2.00000
     62      -7.3139      2.00000
     63      -7.2851      2.00000
     64      -7.2835      2.00000
     65      -7.2285      2.00000
     66      -7.2085      2.00000
     67      -7.1923      2.00000
     68      -7.1583      2.00000
     69      -7.1313      2.00000
     70      -7.1123      2.00000
     71      -7.0785      2.00000
     72      -6.9805      2.00000
     73      -6.9302      2.00000
     74      -6.9101      2.00000
     75      -6.8997      2.00000
     76      -6.8519      2.00000
     77      -6.8510      2.00000
     78      -6.7864      2.00000
     79      -6.7695      2.00000
     80      -6.7577      2.00000
     81      -6.7461      2.00000
     82      -6.7147      2.00000
     83      -6.5993      2.00000
     84      -6.4546      2.00000
     85      -6.3907      2.00000
     86      -6.3546      2.00000
     87      -6.2903      2.00000
     88      -6.2840      2.00000
     89      -6.2590      2.00000
     90      -6.2508      2.00000
     91      -5.9886      2.00000
     92      -5.7476      2.00000
     93      -5.7052      2.00000
     94      -5.6915      2.00000
     95      -5.6814      2.00000
     96      -5.6720      2.00000
     97      -5.6630      2.00000
     98      -5.6308      2.00000
     99      -5.6181      2.00000
    100      -5.3359      2.00000
    101      -5.3292      2.00000
    102      -5.2733      2.00000
    103      -5.2655      2.00000
    104      -5.2597      2.00000
    105      -5.2508      2.00000
    106      -5.2369      2.00000
    107      -5.2033      2.00000
    108      -5.1816      2.00000
    109      -5.1311      2.00000
    110      -5.1282      2.00000
    111      -5.1246      2.00000
    112      -5.1129      2.00000
    113      -5.0965      2.00000
    114      -5.0174      2.00000
    115      -4.9968      2.00000
    116      -4.9578      2.00000
    117      -4.9358      2.00000
    118      -4.8785      2.00000
    119      -4.8617      2.00000
    120      -4.8174      2.00000
    121      -4.7131      2.00000
    122      -4.7024      2.00000
    123      -4.6958      2.00000
    124      -4.6942      2.00000
    125      -4.6886      2.00000
    126      -4.6831      2.00000
    127      -4.6698      2.00000
    128      -4.6685      2.00000
    129      -4.6668      2.00000
    130      -4.6654      2.00000
    131      -4.6140      2.00000
    132      -4.6097      2.00000
    133      -4.5502      2.00000
    134      -4.2777      2.00000
    135      -4.2644      2.00000
    136      -4.2594      2.00000
    137      -4.2401      2.00000
    138      -4.2183      2.00000
    139      -4.2148      2.00000
    140      -4.1932      2.00000
    141      -3.9981      2.00000
    142      -3.9922      2.00000
    143      -3.7665      2.00000
    144      -3.7144      2.00000
    145      -3.7106      2.00000
    146      -3.5816      2.00000
    147      -3.5665      2.00000
    148      -3.4673      2.00000
    149      -3.4642      2.00000
    150      -3.4565      2.00000
    151      -3.2432      2.00000
    152      -3.1801      2.00000
    153      -3.1289      2.00000
    154      -3.0900      2.00000
    155      -3.0831      2.00000
    156      -3.0578      2.00000
    157      -2.9868      2.00000
    158      -2.8155      2.00000
    159      -2.8072      2.00000
    160      -2.7974      2.00000
    161      -2.7753      2.00000
    162      -2.7659      2.00000
    163      -2.7496      2.00000
    164      -2.7406      2.00000
    165      -2.7283      2.00000
    166      -2.6872      2.00000
    167      -2.6674      2.00000
    168      -2.6469      2.00000
    169      -2.6208      2.00000
    170      -2.6116      2.00000
    171      -2.5696      2.00000
    172      -2.5414      2.00000
    173      -2.4798      2.00000
    174      -2.4398      2.00000
    175      -2.4199      2.00000
    176      -2.3855      2.00000
    177      -2.3698      2.00000
    178      -2.3416      2.00000
    179      -2.3200      2.00000
    180      -2.2624      2.00000
    181      -2.2477      2.00000
    182      -2.2285      2.00000
    183      -2.1991      2.00000
    184      -2.1322      2.00000
    185      -2.1019      2.00000
    186      -2.0916      2.00000
    187      -2.0787      2.00000
    188      -2.0532      2.00000
    189      -1.9305      2.00000
    190      -1.9290      2.00000
    191      -1.8603      2.00000
    192      -1.7046      2.00000
    193      -1.6855      2.00000
    194      -1.6720      2.00000
    195      -1.6645      2.00000
    196      -1.6577      2.00000
    197      -1.6575      2.00000
    198      -1.5870      2.00000
    199      -1.5807      2.00000
    200      -1.5673      2.00000
    201      -1.5645      2.00000
    202      -1.5571      2.00000
    203      -1.5531      2.00000
    204      -1.5466      2.00000
    205      -1.5346      2.00000
    206      -1.5244      2.00000
    207      -1.5076      2.00000
    208      -1.4997      2.00000
    209      -1.4756      2.00000
    210      -1.4578      2.00000
    211      -1.4413      2.00000
    212      -1.4273      2.00000
    213      -1.3821      2.00000
    214      -1.3562      2.00000
    215      -1.3495      2.00000
    216      -1.3231      2.00000
    217      -1.3074      2.00000
    218      -1.3050      2.00000
    219      -1.3042      2.00000
    220      -0.9983      2.00000
    221      -0.9961      2.00000
    222      -0.9687      2.00000
    223      -0.8313      2.00000
    224      -0.8303      2.00000
    225      -0.8088      2.00000
    226      -0.8083      2.00000
    227      -0.7949      2.00000
    228      -0.7397      2.00000
    229      -0.7348      2.00000
    230      -0.7338      2.00000
    231      -0.7277      2.00000
    232      -0.7256      2.00000
    233      -0.6179      2.00000
    234      -0.6167      2.00000
    235      -0.5149      2.00000
    236      -0.5136      2.00000
    237      -0.4649      2.00000
    238      -0.4343      2.00000
    239      -0.4327      2.00000
    240      -0.4316      2.00000
    241      -0.4284      2.00000
    242      -0.4251      2.00000
    243      -0.4214      2.00000
    244      -0.3804      2.00000
    245      -0.3800      2.00000
    246      -0.3559      2.00000
    247      -0.0936      2.00000
    248      -0.0926      2.00000
    249      -0.0213      2.00000
    250      -0.0093      2.00000
    251      -0.0075      2.00000
    252      -0.0031      2.00000
    253      -0.0025      2.00000
    254       0.0423      2.00000
    255       0.0618      2.00000
    256       0.1258      2.00000
    257       0.1277      2.00000
    258       0.1861      2.00000
    259       0.1864      2.00000
    260       0.2642      2.00000
    261       0.2662      2.00000
    262       0.2826      2.00000
    263       0.2873      2.00000
    264       0.3004      2.00000
    265       0.3020      2.00000
    266       0.3422      2.00000
    267       0.3514      2.00000
    268       0.3620      2.00000
    269       0.5035      2.00000
    270       0.5363      2.00000
    271       0.5407      2.00000
    272       0.5512      2.00000
    273       0.5539      2.00000
    274       0.6159      2.00000
    275       0.6395      2.00000
    276       0.6411      2.00000
    277       0.7592      2.00000
    278       0.7712      2.00000
    279       0.7717      2.00000
    280       0.8058      2.00000
    281       0.8072      2.00000
    282       0.8541      2.00000
    283       0.8545      2.00000
    284       0.9522      2.00000
    285       0.9898      2.00000
    286       1.0063      2.00000
    287       1.0091      2.00000
    288       1.0213      2.00000
    289       1.0295      2.00000
    290       1.2848      2.00001
    291       1.3651      2.00007
    292       1.3822      2.00012
    293       1.3862      2.00014
    294       1.4504      2.00076
    295       1.4550      2.00085
    296       1.6350      2.02795
    297       1.8164      2.02454
    298       1.8493      1.94641
    299       2.5381     -0.00089
    300       2.7191     -0.00000
    301       2.7257     -0.00000
    302       2.7499     -0.00000
    303       2.9417     -0.00000
    304       2.9445     -0.00000
    305       3.0281     -0.00000
    306       3.0357     -0.00000
    307       3.0388     -0.00000
    308       3.0732     -0.00000
    309       3.1518     -0.00000
    310       3.1629     -0.00000
    311       3.5119     -0.00000
    312       3.5205     -0.00000
    313       3.5271     -0.00000
    314       3.5978     -0.00000
    315       3.6013     -0.00000
    316       3.6757     -0.00000
    317       3.6832     -0.00000
    318       3.6991     -0.00000
    319       3.7144     -0.00000
    320       3.7363     -0.00000
    321       3.7411     -0.00000
    322       3.8141     -0.00000
    323       3.8160     -0.00000
    324       3.8346     -0.00000
    325       3.8420     -0.00000
    326       3.8919     -0.00000
    327       3.9272     -0.00000
    328       3.9333     -0.00000
    329       3.9404     -0.00000
    330       3.9416     -0.00000
    331       3.9952     -0.00000
    332       3.9964     -0.00000
    333       3.9969     -0.00000
    334       3.9979     -0.00000
    335       4.0396     -0.00000
    336       4.0483     -0.00000
    337       4.0570     -0.00000
    338       4.0618     -0.00000
    339       4.0874     -0.00000
    340       4.0903     -0.00000
    341       4.1563     -0.00000
    342       4.1832     -0.00000
    343       4.1864     -0.00000
    344       4.1933     -0.00000
    345       4.2593     -0.00000
    346       4.3747     -0.00000
    347       4.3904     -0.00000
    348       4.4017     -0.00000
    349       4.4051     -0.00000
    350       4.4072     -0.00000
    351       4.4184     -0.00000
    352       4.4225     -0.00000
    353       4.4258     -0.00000
    354       4.6223     -0.00000
    355       4.7480     -0.00000
    356       4.8044     -0.00000
    357       4.8242     -0.00000
    358       4.8883     -0.00000
    359       4.9101     -0.00000
    360       4.9291     -0.00000
    361       4.9534     -0.00000
    362       4.9547     -0.00000
    363       4.9583     -0.00000
    364       4.9612     -0.00000
    365       4.9802     -0.00000
    366       4.9968     -0.00000
    367       4.9986     -0.00000
    368       5.0258     -0.00000
    369       5.1305     -0.00000
    370       5.1345     -0.00000
    371       5.1508     -0.00000
    372       5.2342     -0.00000
    373       5.2415     -0.00000
    374       5.2604     -0.00000
    375       5.2709     -0.00000
    376       5.2895     -0.00000
    377       5.2925     -0.00000
    378       5.3008     -0.00000
    379       5.3053     -0.00000
    380       5.3059     -0.00000
    381       5.3338     -0.00000
    382       5.3460     -0.00000
    383       5.3656     -0.00000
    384       5.5027     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3604      2.00000
      2     -19.3533      2.00000
      3     -19.2029      2.00000
      4     -19.2004      2.00000
      5     -19.1968      2.00000
      6     -19.1922      2.00000
      7     -19.1755      2.00000
      8     -19.1718      2.00000
      9     -19.1476      2.00000
     10     -19.1466      2.00000
     11     -19.1304      2.00000
     12     -19.1047      2.00000
     13     -18.2783      2.00000
     14     -18.2003      2.00000
     15     -18.1974      2.00000
     16     -18.1862      2.00000
     17     -18.1791      2.00000
     18     -18.1659      2.00000
     19     -18.1610      2.00000
     20     -18.1602      2.00000
     21     -18.1423      2.00000
     22     -18.1120      2.00000
     23     -18.0821      2.00000
     24     -17.9229      2.00000
     25     -16.9712      2.00000
     26     -16.7081      2.00000
     27     -11.3885      2.00000
     28     -11.3169      2.00000
     29      -9.5898      2.00000
     30      -9.2532      2.00000
     31      -9.2501      2.00000
     32      -8.9526      2.00000
     33      -8.8441      2.00000
     34      -8.8330      2.00000
     35      -8.8102      2.00000
     36      -8.8097      2.00000
     37      -8.8065      2.00000
     38      -8.8059      2.00000
     39      -8.4446      2.00000
     40      -8.4357      2.00000
     41      -8.4233      2.00000
     42      -8.4211      2.00000
     43      -8.3712      2.00000
     44      -8.3445      2.00000
     45      -8.1054      2.00000
     46      -8.0716      2.00000
     47      -8.0446      2.00000
     48      -8.0358      2.00000
     49      -7.9182      2.00000
     50      -7.8764      2.00000
     51      -7.8025      2.00000
     52      -7.7755      2.00000
     53      -7.7493      2.00000
     54      -7.7276      2.00000
     55      -7.5392      2.00000
     56      -7.5382      2.00000
     57      -7.5349      2.00000
     58      -7.5343      2.00000
     59      -7.4797      2.00000
     60      -7.4450      2.00000
     61      -7.4298      2.00000
     62      -7.4185      2.00000
     63      -7.4012      2.00000
     64      -7.3690      2.00000
     65      -7.1808      2.00000
     66      -7.1759      2.00000
     67      -7.1692      2.00000
     68      -7.1685      2.00000
     69      -7.1453      2.00000
     70      -7.1358      2.00000
     71      -7.1094      2.00000
     72      -7.1063      2.00000
     73      -7.0802      2.00000
     74      -7.0148      2.00000
     75      -6.9755      2.00000
     76      -6.9153      2.00000
     77      -6.8944      2.00000
     78      -6.8909      2.00000
     79      -6.8758      2.00000
     80      -6.8558      2.00000
     81      -6.8457      2.00000
     82      -6.8301      2.00000
     83      -6.7930      2.00000
     84      -6.7809      2.00000
     85      -6.7292      2.00000
     86      -6.6861      2.00000
     87      -6.6201      2.00000
     88      -6.0929      2.00000
     89      -6.0902      2.00000
     90      -5.9727      2.00000
     91      -5.9633      2.00000
     92      -5.7041      2.00000
     93      -5.5670      2.00000
     94      -5.5596      2.00000
     95      -5.4394      2.00000
     96      -5.4368      2.00000
     97      -5.3671      2.00000
     98      -5.3496      2.00000
     99      -5.3419      2.00000
    100      -5.3371      2.00000
    101      -5.3290      2.00000
    102      -5.2675      2.00000
    103      -5.2587      2.00000
    104      -5.2525      2.00000
    105      -5.2489      2.00000
    106      -5.1225      2.00000
    107      -5.1003      2.00000
    108      -5.0156      2.00000
    109      -4.9804      2.00000
    110      -4.9435      2.00000
    111      -4.9347      2.00000
    112      -4.9027      2.00000
    113      -4.8899      2.00000
    114      -4.8619      2.00000
    115      -4.7425      2.00000
    116      -4.7030      2.00000
    117      -4.6890      2.00000
    118      -4.6846      2.00000
    119      -4.6155      2.00000
    120      -4.5931      2.00000
    121      -4.5906      2.00000
    122      -4.5809      2.00000
    123      -4.5748      2.00000
    124      -4.5597      2.00000
    125      -4.4362      2.00000
    126      -4.4345      2.00000
    127      -4.4271      2.00000
    128      -4.4178      2.00000
    129      -4.3462      2.00000
    130      -4.3425      2.00000
    131      -4.3319      2.00000
    132      -4.3292      2.00000
    133      -4.2015      2.00000
    134      -4.1735      2.00000
    135      -4.1076      2.00000
    136      -4.1063      2.00000
    137      -4.1040      2.00000
    138      -4.1039      2.00000
    139      -3.9692      2.00000
    140      -3.9632      2.00000
    141      -3.9524      2.00000
    142      -3.9468      2.00000
    143      -3.4662      2.00000
    144      -3.4361      2.00000
    145      -3.4161      2.00000
    146      -3.3009      2.00000
    147      -3.2925      2.00000
    148      -3.2793      2.00000
    149      -3.2781      2.00000
    150      -3.2457      2.00000
    151      -3.1512      2.00000
    152      -3.1171      2.00000
    153      -3.1073      2.00000
    154      -3.0887      2.00000
    155      -3.0577      2.00000
    156      -2.9127      2.00000
    157      -2.9010      2.00000
    158      -2.8846      2.00000
    159      -2.8816      2.00000
    160      -2.8170      2.00000
    161      -2.8037      2.00000
    162      -2.7860      2.00000
    163      -2.7816      2.00000
    164      -2.6840      2.00000
    165      -2.5758      2.00000
    166      -2.5737      2.00000
    167      -2.5704      2.00000
    168      -2.5684      2.00000
    169      -2.5665      2.00000
    170      -2.5414      2.00000
    171      -2.4475      2.00000
    172      -2.4219      2.00000
    173      -2.1916      2.00000
    174      -2.1914      2.00000
    175      -2.1726      2.00000
    176      -2.1312      2.00000
    177      -2.1255      2.00000
    178      -2.1110      2.00000
    179      -2.1003      2.00000
    180      -2.0873      2.00000
    181      -2.0674      2.00000
    182      -2.0464      2.00000
    183      -2.0398      2.00000
    184      -1.9987      2.00000
    185      -1.9682      2.00000
    186      -1.9381      2.00000
    187      -1.9336      2.00000
    188      -1.9099      2.00000
    189      -1.8949      2.00000
    190      -1.8843      2.00000
    191      -1.8700      2.00000
    192      -1.8656      2.00000
    193      -1.8606      2.00000
    194      -1.8515      2.00000
    195      -1.8377      2.00000
    196      -1.8193      2.00000
    197      -1.8047      2.00000
    198      -1.7860      2.00000
    199      -1.7656      2.00000
    200      -1.7453      2.00000
    201      -1.7360      2.00000
    202      -1.7259      2.00000
    203      -1.7132      2.00000
    204      -1.6947      2.00000
    205      -1.6915      2.00000
    206      -1.6814      2.00000
    207      -1.6622      2.00000
    208      -1.6603      2.00000
    209      -1.6406      2.00000
    210      -1.6219      2.00000
    211      -1.6107      2.00000
    212      -1.5076      2.00000
    213      -1.5068      2.00000
    214      -1.4970      2.00000
    215      -1.4888      2.00000
    216      -1.4836      2.00000
    217      -1.4780      2.00000
    218      -1.3156      2.00000
    219      -1.3127      2.00000
    220      -1.3116      2.00000
    221      -1.3059      2.00000
    222      -1.2775      2.00000
    223      -1.2683      2.00000
    224      -1.1940      2.00000
    225      -1.1887      2.00000
    226      -1.1864      2.00000
    227      -1.1795      2.00000
    228      -1.1756      2.00000
    229      -1.1695      2.00000
    230      -0.9681      2.00000
    231      -0.9331      2.00000
    232      -0.9298      2.00000
    233      -0.9268      2.00000
    234      -0.9247      2.00000
    235      -0.9060      2.00000
    236      -0.9015      2.00000
    237      -0.7594      2.00000
    238      -0.7575      2.00000
    239      -0.7492      2.00000
    240      -0.7464      2.00000
    241      -0.7422      2.00000
    242      -0.7392      2.00000
    243      -0.6979      2.00000
    244      -0.6934      2.00000
    245      -0.6899      2.00000
    246      -0.6863      2.00000
    247      -0.5352      2.00000
    248      -0.5289      2.00000
    249      -0.5178      2.00000
    250      -0.5156      2.00000
    251      -0.5042      2.00000
    252      -0.5000      2.00000
    253      -0.1775      2.00000
    254      -0.1645      2.00000
    255      -0.1322      2.00000
    256      -0.1320      2.00000
    257      -0.1309      2.00000
    258      -0.1307      2.00000
    259      -0.0885      2.00000
    260      -0.0800      2.00000
    261      -0.0738      2.00000
    262      -0.0737      2.00000
    263      -0.0665      2.00000
    264      -0.0654      2.00000
    265      -0.0639      2.00000
    266      -0.0633      2.00000
    267       0.1385      2.00000
    268       0.1421      2.00000
    269       0.2384      2.00000
    270       0.2404      2.00000
    271       0.2467      2.00000
    272       0.2500      2.00000
    273       0.2692      2.00000
    274       0.2789      2.00000
    275       0.4921      2.00000
    276       0.4979      2.00000
    277       0.5024      2.00000
    278       0.5078      2.00000
    279       0.6238      2.00000
    280       0.7602      2.00000
    281       0.7608      2.00000
    282       0.7720      2.00000
    283       0.7768      2.00000
    284       0.7856      2.00000
    285       0.9181      2.00000
    286       0.9220      2.00000
    287       0.9264      2.00000
    288       0.9318      2.00000
    289       0.9502      2.00000
    290       0.9607      2.00000
    291       1.0711      2.00000
    292       1.0804      2.00000
    293       1.0854      2.00000
    294       1.0958      2.00000
    295       1.2999      2.00001
    296       1.3060      2.00001
    297       1.3113      2.00001
    298       1.3223      2.00002
    299       2.9043     -0.00000
    300       2.9246     -0.00000
    301       3.2993     -0.00000
    302       3.3029     -0.00000
    303       3.4700     -0.00000
    304       3.4895     -0.00000
    305       3.4925     -0.00000
    306       3.4951     -0.00000
    307       3.4995     -0.00000
    308       3.5088     -0.00000
    309       3.5109     -0.00000
    310       3.5311     -0.00000
    311       3.7024     -0.00000
    312       3.7084     -0.00000
    313       3.7175     -0.00000
    314       3.7221     -0.00000
    315       3.9349     -0.00000
    316       3.9388     -0.00000
    317       3.9459     -0.00000
    318       3.9466     -0.00000
    319       4.0185     -0.00000
    320       4.0197     -0.00000
    321       4.0204     -0.00000
    322       4.0228     -0.00000
    323       4.0816     -0.00000
    324       4.1024     -0.00000
    325       4.1195     -0.00000
    326       4.1236     -0.00000
    327       4.1762     -0.00000
    328       4.1801     -0.00000
    329       4.3087     -0.00000
    330       4.3170     -0.00000
    331       4.3303     -0.00000
    332       4.3363     -0.00000
    333       4.3828     -0.00000
    334       4.4065     -0.00000
    335       4.5560     -0.00000
    336       4.5656     -0.00000
    337       4.6024     -0.00000
    338       4.6059     -0.00000
    339       4.7563     -0.00000
    340       4.7580     -0.00000
    341       4.7760     -0.00000
    342       4.7806     -0.00000
    343       4.7846     -0.00000
    344       4.7871     -0.00000
    345       4.8963     -0.00000
    346       4.9082     -0.00000
    347       4.9101     -0.00000
    348       4.9128     -0.00000
    349       4.9142     -0.00000
    350       4.9191     -0.00000
    351       5.0230     -0.00000
    352       5.0410     -0.00000
    353       5.0505     -0.00000
    354       5.0555     -0.00000
    355       5.0621     -0.00000
    356       5.0645     -0.00000
    357       5.3183     -0.00000
    358       5.3260     -0.00000
    359       5.3601     -0.00000
    360       5.3620     -0.00000
    361       5.3745     -0.00000
    362       5.4012     -0.00000
    363       5.4161     -0.00000
    364       5.4203     -0.00000
    365       5.4315     -0.00000
    366       5.4354     -0.00000
    367       5.4360     -0.00000
    368       5.4408     -0.00000
    369       5.4457     -0.00000
    370       5.4492     -0.00000
    371       5.4549     -0.00000
    372       5.4572     -0.00000
    373       5.4740     -0.00000
    374       5.4785     -0.00000
    375       5.6050     -0.00000
    376       5.6075     -0.00000
    377       5.6240     -0.00000
    378       5.6331     -0.00000
    379       5.6418     -0.00000
    380       5.6486     -0.00000
    381       5.6505     -0.00000
    382       5.6531     -0.00000
    383       5.7515     -0.00000
    384       5.7850     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.883  26.348  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.348  36.768  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.248   0.000  -0.000   7.920   0.000  -0.000
 -0.000  -0.000   0.000   4.248  -0.000   0.000   7.920  -0.000
  0.000   0.000  -0.000  -0.000   4.248  -0.000  -0.000   7.919
 -0.000  -0.000   7.920   0.000  -0.000  14.775   0.000  -0.000
 -0.000  -0.000   0.000   7.920  -0.000   0.000  14.775  -0.000
  0.000   0.000  -0.000  -0.000   7.919  -0.000  -0.000  14.774
 total augmentation occupancy for first ion, spin component:           1
  5.521  -2.059   0.003  -0.002  -0.000  -0.001   0.001   0.000
 -2.059   0.882   0.001  -0.003   0.000   0.000  -0.000  -0.000
  0.003   0.001   2.888  -0.003  -0.000  -0.647   0.001  -0.000
 -0.002  -0.003  -0.003   2.893   0.000   0.001  -0.647  -0.000
 -0.000   0.000  -0.000   0.000   2.936  -0.000  -0.000  -0.653
 -0.001   0.000  -0.647   0.001  -0.000   0.153  -0.000   0.000
  0.001  -0.000   0.001  -0.647  -0.000  -0.000   0.153   0.000
  0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   19891.76828-24769.17944 14175.07129    26.69227    53.56280    91.51167
  Hartree 26452.57309-17770.05183 22578.38294    33.57921    23.62824    61.69220
  E(xc)   -2170.80256 -2169.49421 -2174.72323     0.02156    -0.00997     0.09102
  Local  -53795.15691 35295.50713-44388.14132   -64.65101   -75.85056  -149.52326
  n-local  3068.03117  3045.04232  2961.45926     0.03761     1.70313     1.28965
  augment  -412.99561  -404.23091  -381.69205     0.26478    -0.18042    -0.18139
  Kinetic  6692.12970  6507.20234  6982.58904     3.97598    -2.28527    -6.45559
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -12.1018334     -2.8535807     15.2969283     -0.0796036      0.5679518     -1.5757026
  in kB       -5.3679664     -1.2657525      6.7852031     -0.0353095      0.2519243     -0.6989287
  external PRESSURE =       0.0504947 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.453E-03 0.269E+02 0.161E+01   0.547E-03 -.269E+02 -.162E+01   -.241E-02 -.608E-01 0.879E-01   -.614E-06 0.810E-05 -.153E-04
   -.116E-01 -.170E+02 0.166E+01   0.146E-01 0.169E+02 -.165E+01   -.393E-02 0.102E+00 -.831E-01   -.624E-06 0.199E-04 -.139E-04
   0.679E-02 0.269E+02 0.156E+01   -.466E-02 -.268E+02 -.152E+01   -.324E-02 -.834E-01 -.109E+00   0.346E-05 -.910E-05 -.928E-06
   0.135E-01 -.173E+02 0.744E+00   -.852E-02 0.173E+02 -.787E+00   -.509E-02 0.898E-01 0.105E+00   0.760E-06 0.192E-04 -.180E-04
   -.304E+01 -.610E+02 0.633E+02   0.260E+01 0.608E+02 -.567E+02   0.429E+00 -.241E+01 -.689E+01   -.705E-06 0.525E-03 0.611E-04
   0.704E+01 0.699E+02 -.390E+02   -.679E+01 -.713E+02 0.328E+02   -.327E+00 0.501E+01 0.641E+01   -.151E-03 0.509E-03 -.813E-04
   0.337E+01 -.501E+02 -.221E+02   -.340E+01 0.516E+02 0.163E+02   0.705E-01 -.473E+01 0.598E+01   -.910E-04 -.400E-04 -.130E-05
   0.120E+01 0.725E+02 0.423E+02   -.148E+01 -.736E+02 -.364E+02   0.477E+00 0.450E+01 -.621E+01   0.264E-04 0.139E-03 -.839E-04
   0.219E+00 0.118E+03 0.295E+01   -.208E+00 -.118E+03 -.245E+01   -.134E-01 -.830E+00 -.994E+00   -.732E-05 0.475E-04 0.562E-04
   -.346E+00 -.112E+03 0.637E+01   0.350E+00 0.111E+03 -.699E+01   -.236E-01 0.101E+01 0.108E+01   0.159E-06 -.596E-04 -.555E-05
   0.527E-01 0.115E+03 0.481E+01   -.522E-01 -.115E+03 -.524E+01   0.254E-02 -.755E+00 0.900E+00   -.578E-05 0.409E-04 0.314E-04
   0.187E+00 -.113E+03 0.156E+01   -.179E+00 0.113E+03 -.112E+01   -.264E-02 0.773E+00 -.931E+00   -.167E-05 -.893E-04 0.185E-04
   -.958E-01 -.598E+02 0.461E+01   0.102E+00 0.596E+02 -.428E+01   -.963E-02 0.432E+00 -.227E+00   -.140E-05 -.145E-04 -.212E-04
   0.340E-01 0.709E+02 0.819E+00   -.232E-01 -.707E+02 -.111E+01   -.133E-01 -.374E+00 0.208E+00   -.324E-05 0.269E-04 0.138E-05
   0.412E-01 -.579E+02 0.268E+01   -.272E-01 0.578E+02 -.293E+01   -.167E-01 0.336E+00 0.165E+00   -.187E-05 -.458E-05 -.113E-04
   0.125E-01 0.711E+02 0.161E+01   -.328E-02 -.710E+02 -.136E+01   -.110E-01 -.332E+00 -.168E+00   0.978E-06 0.362E-04 -.827E-05
   -.882E-02 0.269E+02 -.707E+00   0.649E-02 -.268E+02 0.685E+00   0.145E-02 -.806E-01 0.899E-01   -.196E-06 -.185E-04 -.159E-05
   -.177E-01 -.149E+02 0.259E+00   0.208E-01 0.148E+02 -.238E+00   -.330E-02 0.889E-01 -.898E-01   -.155E-05 0.121E-04 0.539E-05
   -.274E-02 0.269E+02 -.129E+01   0.244E-03 -.269E+02 0.132E+01   0.492E-03 -.902E-01 -.949E-01   -.415E-06 -.101E-04 0.182E-04
   0.341E-02 -.151E+02 0.118E+01   -.430E-02 0.151E+02 -.122E+01   -.170E-02 0.796E-01 0.102E+00   -.502E-06 0.868E-05 -.187E-04
   -.196E+01 -.436E+02 0.346E+02   0.161E+01 0.439E+02 -.284E+02   0.322E+00 -.318E+01 -.642E+01   0.989E-05 0.502E-03 -.607E-04
   0.252E+01 0.581E+02 -.396E+02   -.264E+01 -.589E+02 0.335E+02   0.708E-01 0.408E+01 0.621E+01   -.317E-04 -.168E-04 -.126E-04
   0.156E+01 -.484E+02 -.497E+02   -.173E+01 0.494E+02 0.438E+02   0.160E+00 -.429E+01 0.607E+01   -.295E-04 0.108E-03 -.112E-03
   0.153E+01 0.602E+02 0.436E+02   -.179E+01 -.611E+02 -.376E+02   0.309E+00 0.417E+01 -.615E+01   -.449E-04 0.187E-03 0.554E-04
   -.250E-01 0.114E+03 -.278E+01   0.383E-01 -.113E+03 0.326E+01   -.185E-01 -.814E+00 -.965E+00   -.494E-06 0.493E-05 0.109E-04
   -.507E+00 -.991E+02 0.159E+01   0.527E+00 0.988E+02 -.211E+01   -.309E-01 0.859E+00 0.973E+00   -.264E-06 0.316E-04 -.143E-04
   -.380E-01 0.115E+03 -.229E+01   0.333E-01 -.115E+03 0.185E+01   -.560E-02 -.774E+00 0.930E+00   -.728E-05 0.111E-04 -.256E-04
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   0.476E+02 -.115E+03 0.278E+02   -.489E+02 0.116E+03 -.273E+02   0.438E+01 -.222E+01 -.443E+00   0.165E-04 0.450E-04 -.147E-04
   0.465E+02 -.108E+03 -.829E+01   -.477E+02 0.108E+03 0.782E+01   0.420E+01 -.212E+01 0.664E+00   0.322E-05 0.354E-04 0.101E-04
   0.474E+02 -.108E+03 0.165E+02   -.486E+02 0.109E+03 -.161E+02   0.436E+01 -.221E+01 -.417E+00   0.119E-03 -.411E-04 -.365E-04
   0.463E+02 -.105E+03 -.245E+02   -.471E+02 0.106E+03 0.241E+02   0.402E+01 -.202E+01 0.583E+00   0.109E-04 -.405E-05 -.634E-04
   0.463E+02 -.119E+03 0.153E+02   -.475E+02 0.120E+03 -.149E+02   0.434E+01 -.220E+01 -.411E+00   0.988E-04 0.198E-04 -.648E-04
   0.431E+02 -.119E+03 -.185E+02   -.439E+02 0.120E+03 0.180E+02   0.398E+01 -.202E+01 0.570E+00   -.630E-04 0.636E-04 -.394E-04
   -.467E-01 -.427E+02 0.591E+01   -.974E-01 0.469E+02 -.836E+01   -.201E-01 -.472E+01 0.255E+01   0.519E-05 -.448E-04 0.601E-04
   0.302E+02 -.144E+02 -.694E+02   -.327E+02 0.148E+02 0.731E+02   0.263E+01 -.849E+00 -.437E+01   -.993E-05 -.848E-04 0.157E-03
   -.602E+02 -.975E+01 -.419E+02   0.636E+02 0.953E+01 0.431E+02   -.442E+01 0.512E+00 -.140E+01   0.366E-04 -.812E-04 0.134E-03
   -.578E+02 -.231E+02 -.415E+02   0.611E+02 0.227E+02 0.427E+02   -.441E+01 0.208E+00 -.142E+01   -.643E-05 -.332E-04 0.588E-04
   0.335E+02 -.242E+02 -.691E+02   -.362E+02 0.239E+02 0.727E+02   0.275E+01 0.808E+00 -.432E+01   0.316E-05 -.560E-05 0.493E-04
   0.929E+01 0.158E+00 0.120E+02   -.999E+01 -.403E+01 -.146E+02   0.604E+00 0.445E+01 0.286E+01   -.230E-06 -.340E-04 0.245E-04
   -.109E+02 -.374E+02 -.108E+02   0.119E+02 0.412E+02 0.135E+02   -.125E+01 -.434E+01 -.289E+01   0.897E-05 -.505E-04 -.507E-04
   -.493E+02 -.681E+01 0.574E+02   0.520E+02 0.654E+01 -.595E+02   -.373E+01 0.595E+00 0.268E+01   0.326E-04 -.914E-04 -.132E-03
   0.439E+02 -.157E+02 0.553E+02   -.476E+02 0.169E+02 -.581E+02   0.375E+01 -.157E+01 0.333E+01   -.194E-04 -.977E-04 -.121E-03
   0.474E+02 -.221E+02 0.567E+02   -.511E+02 0.217E+02 -.595E+02   0.387E+01 0.849E+00 0.339E+01   0.143E-05 -.158E-04 -.546E-04
   -.474E+02 -.231E+02 0.576E+02   0.501E+02 0.231E+02 -.596E+02   -.377E+01 -.196E+00 0.262E+01   0.504E-06 -.355E-04 -.757E-04
   -.133E+01 0.836E+01 -.919E+01   0.173E+01 -.125E+02 0.117E+02   -.609E+00 0.464E+01 -.265E+01   -.520E-05 -.277E-04 -.398E-04
   -.408E+02 -.225E+02 0.306E+01   0.416E+02 0.237E+02 -.307E+01   -.188E+01 -.173E+01 0.106E+00   0.102E-04 -.781E-04 -.133E-04
   -.367E+02 -.107E+02 0.626E+01   0.374E+02 0.944E+01 -.634E+01   -.159E+01 0.199E+01 0.220E+00   -.248E-05 -.812E-04 -.114E-04
   0.101E+03 -.102E+03 -.198E+02   -.118E+03 0.104E+03 0.114E+02   0.165E+02 -.151E+01 0.855E+01   0.505E-04 -.494E-03 0.226E-03
   0.952E+02 -.863E+02 0.535E+00   -.110E+03 0.872E+02 0.106E+02   0.138E+02 -.677E+00 -.113E+02   0.609E-04 -.513E-03 -.274E-03
   -.160E+02 -.115E+03 -.137E+03   0.176E+02 0.118E+03 0.140E+03   -.210E+00 -.234E+01 -.174E+01   0.372E-04 -.345E-03 0.380E-03
   0.318E+01 -.363E+02 -.129E+03   -.203E+01 0.323E+02 0.132E+03   0.156E+00 0.231E+01 -.167E+01   -.615E-06 -.263E-03 0.174E-03
   0.389E+01 -.106E+03 0.127E+03   -.286E+01 0.110E+03 -.130E+03   0.206E+00 -.250E+01 0.167E+01   0.266E-04 -.364E-03 -.331E-03
   0.232E+02 -.264E+02 0.133E+03   -.227E+02 0.224E+02 -.136E+03   0.536E+00 0.241E+01 0.165E+01   -.934E-05 -.277E-03 -.235E-03
 -----------------------------------------------------------------------------------------------
   0.506E+03 -.107E+02 -.127E+01   -.270E-12 -.249E-11 0.000E+00   -.506E+03 0.107E+02 0.130E+01   0.827E-03 0.403E-02 -.240E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.002635     -0.009166      0.072868
      0.00000     12.39458      3.05075        -0.001236      0.026823     -0.080261
      1.93346     10.46111      5.78509        -0.001427     -0.020007     -0.065694
      1.93346     12.39458      1.68358        -0.000398      0.025520      0.061626
     -0.00865     18.29568      4.51203        -0.009908     -2.636893     -0.265654
      0.00297      4.57058      2.95554        -0.070859      3.645102      0.195776
      1.93006     18.30090      5.70955         0.049351     -3.283050      0.179308
      1.92964      4.55656      1.75795         0.203885      3.424135     -0.309434
     -0.00103      6.58483      4.44689        -0.002263     -0.581618     -0.500224
     -0.00116     16.27089      3.02188        -0.019942      0.612799      0.465553
      1.93256      6.58549      5.75979         0.002765     -0.602201      0.477959
      1.93227     16.27032      1.70839         0.004166      0.590704     -0.490882
      0.00000     14.32804      4.41792        -0.004089      0.237946      0.102994
      0.00000      8.52765      3.05075        -0.002751     -0.215402     -0.086171
      1.93346     14.32804      5.78509        -0.003009      0.211357     -0.084166
      1.93346      8.52765      1.68358        -0.002128     -0.208858      0.078758
      0.00000     10.46111      9.88659        -0.001208     -0.020326      0.068239
      0.00000     12.39458      8.51942        -0.000564      0.024063     -0.068760
      1.93346     10.46111     11.25376        -0.002325     -0.021717     -0.059159
      1.93346     12.39458      7.15225        -0.002907      0.024154      0.061854
     -0.00595     18.29424      9.96910        -0.025066     -2.904750     -0.184118
     -0.00199      4.56437      8.43688        -0.050520      3.311153      0.132630
      1.92880     18.29833     11.17771        -0.007657     -3.195934      0.151968
      1.92855      4.55838      7.22807         0.054167      3.239504     -0.195885
     -0.00115      6.58493      9.91286        -0.005493     -0.590763     -0.480830
     -0.00106     16.27060      8.49295        -0.011036      0.594937      0.452198
      1.93236      6.58525     11.22878        -0.010616     -0.597088      0.482859
      1.93249     16.27018      7.17693        -0.017274      0.584042     -0.493455
      0.00000     14.32804      9.88659        -0.006489      0.220691      0.096133
      0.00000      8.52765      8.51942        -0.005261     -0.216496     -0.084309
      1.93346     14.32804     11.25376        -0.004062      0.211295     -0.081062
      1.93346      8.52765      7.15225        -0.003519     -0.202449      0.086646
      0.00000     10.46111     15.35526         0.000379     -0.021264      0.077696
      0.00000     12.39458     13.98809        -0.001467      0.027906     -0.072598
      1.93346     10.46111      0.31642        -0.002965     -0.011665     -0.064626
      1.93346     12.39458     12.62092        -0.001949      0.020897      0.070483
     -0.00543     18.29475     15.43570        -0.032153     -3.052278     -0.172790
     -0.00297      4.56296     13.90751        -0.051813      3.295037      0.144067
      1.92858     18.29832      0.23943        -0.004471     -3.219623      0.148574
      1.92835      4.55759     12.69762         0.025593      3.265504     -0.165168
     -0.00099      6.58508     15.38171         0.009450     -0.591827     -0.476176
     -0.00112     16.27078     13.96189        -0.009971      0.584943      0.472216
      1.93304      6.58542      0.29152         0.016778     -0.593802      0.475677
      1.93220     16.27008     12.64623        -0.014875      0.586661     -0.484622
      0.00000     14.32804     15.35526        -0.005462      0.217660      0.101745
      0.00000      8.52765     13.98809        -0.011384     -0.208841     -0.091871
      1.93346     14.32804      0.31642        -0.008819      0.218343     -0.095342
      1.93346      8.52765     12.62092        -0.002786     -0.217983      0.101273
      3.86693     10.46111      4.41792         0.000235     -0.009886      0.065030
      3.86693     12.39458      3.05075        -0.002214      0.024684     -0.066347
      5.80039     10.46111      5.78509        -0.002153     -0.018939     -0.069894
      5.80039     12.39458      1.68358        -0.002423      0.023899      0.068540
      3.86149     18.29558      4.49765        -0.026606     -3.084826     -0.218089
      3.86303      4.56201      2.97076        -0.080469      3.307002      0.177188
      5.79476     18.29176      5.70691        -0.173273     -2.795418      0.293629
      5.79273      4.56534      1.75951        -0.041441      3.371426     -0.135115
      3.86596      6.58539      4.44358         0.002227     -0.594052     -0.476727
      3.86615     16.27047      3.02516        -0.013309      0.603140      0.469175
      5.79902      6.58565      5.75971        -0.031544     -0.592613      0.474561
      5.79891     16.27024      1.70845        -0.032772      0.584916     -0.492331
      3.86693     14.32804      4.41792        -0.005146      0.225618      0.085376
      3.86693      8.52765      3.05075        -0.005062     -0.206781     -0.090080
      5.80039     14.32804      5.78509        -0.004917      0.217099     -0.087957
      5.80039      8.52765      1.68358        -0.003327     -0.206627      0.104208
      3.86693     10.46111      9.88659        -0.000987     -0.021863      0.066541
      3.86693     12.39458      8.51942        -0.002741      0.024685     -0.065298
      5.80039     10.46111     11.25376        -0.000198     -0.024632     -0.062011
      5.80039     12.39458      7.15225         0.000202      0.023061      0.067390
      3.86183     18.29468      9.96521        -0.037349     -3.080381     -0.156666
      3.86317      4.56204      8.44100        -0.051581      3.237673      0.126062
      5.79516     18.29540     11.17694        -0.061222     -3.041138      0.185177
      5.79455      4.56051      7.22842        -0.002938      3.193408     -0.160886
      3.86579      6.58512      9.91194        -0.007214     -0.592751     -0.472775
      3.86586     16.27014      8.49401        -0.017126      0.595422      0.453743
      5.79909      6.58531     11.22874        -0.022599     -0.592037      0.480410
      5.79873     16.27078      7.17786        -0.028517      0.565957     -0.479010
      3.86693     14.32804      9.88659        -0.005031      0.215530      0.093070
      3.86693      8.52765      8.51942        -0.003938     -0.214922     -0.085981
      5.80039     14.32804     11.25376        -0.003261      0.212000     -0.081692
      5.80039      8.52765      7.15225        -0.000468     -0.202365      0.094109
      3.86693     10.46111     15.35526        -0.002592     -0.021857      0.076141
      3.86693     12.39458     13.98809        -0.001875      0.026496     -0.070307
      5.80039     10.46111      0.31642        -0.000548     -0.014086     -0.079104
      5.80039     12.39458     12.62092        -0.001138      0.021613      0.071808
      3.86204     18.29455     15.43382        -0.035394     -3.114400     -0.161977
      3.86307      4.56199     13.90957        -0.051772      3.235814      0.150916
      5.79514     18.29760      0.23930        -0.029638     -3.175178      0.164899
      5.79483      4.55869     12.69784        -0.004809      3.229302     -0.149287
      3.86547      6.58553     15.38113        -0.019810     -0.579474     -0.482600
      3.86578     16.27069     13.96234        -0.011289      0.583624      0.470904
      5.79906      6.58539      0.29096        -0.019761     -0.571607      0.442348
      5.79899     16.27026     12.64654        -0.019663      0.580587     -0.480270
      3.86693     14.32804     15.35526        -0.004762      0.219988      0.101271
      3.86693      8.52765     13.98809         0.007992     -0.209817     -0.095148
      5.80039     14.32804      0.31642         0.001645      0.218198     -0.099417
      5.80039      8.52765     12.62092        -0.004156     -0.208794      0.100570
      6.77579     24.99840      8.67954         3.297851     -0.277219     -0.116817
      0.12763      2.97225      3.04513        -4.033440     -4.616005      1.396236
      2.02404      2.95917      1.56143        -3.095074     -4.080291     -1.486845
      0.08173      2.95605      8.59073        -3.571525     -4.219881      1.452734
      2.00421      2.95434      7.03680        -3.233178     -4.026968     -1.311051
      0.07344      2.95467     14.07420        -3.428362     -4.180126      1.478712
      2.00126      2.95392     12.50755        -3.255547     -4.070543     -1.300894
      3.93830      2.95391      3.14397        -3.304388     -4.122302      1.511225
      5.84525      2.95240      1.55941        -2.770082     -4.154968     -0.885618
      3.93544      2.95288      8.61573        -3.308182     -4.082373      1.488113
      5.86102      2.95168      7.03717        -3.168077     -4.011700     -1.184467
      3.93409      2.95270     14.08692        -3.288140     -4.081093      1.478806
      5.86331      2.95243     12.50747        -3.225001     -4.055083     -1.244768
      0.01666     19.93251      4.42937        -1.366717      3.284339     -1.374443
      2.02596     19.89717      5.90910        -3.446253      4.091737      1.347485
      0.04463     19.91679      9.81632        -2.579018      3.629106     -1.414675
      2.00471     19.90151     11.36897        -3.341894      4.009479      1.319535
      0.05138     19.91140     15.26891        -2.840046      3.833007     -1.447941
      2.00145     19.90211      0.43001        -3.329514      4.043882      1.321718
      3.92239     19.90968      4.32431        -2.965489      3.824707     -1.543593
      5.84491     19.90928      5.90913        -3.256137      3.529437      1.444529
      3.92342     19.90872      9.79019        -3.006408      3.858682     -1.473627
      5.86064     19.90536     11.36875        -3.303693      3.828907      1.341237
      3.92388     19.90784     15.25602        -3.032958      3.901771     -1.463661
      5.86327     19.90320      0.42935        -3.307870      3.990319      1.327354
      6.70196      2.53631      2.88976         3.551639      1.500871     -0.271284
      0.96766      2.48864      1.71918         3.280223      1.818422      0.026078
      6.75187      2.50266      8.48192         3.531120      1.658064     -0.069948
      0.96954      2.48845      7.18956         3.281408      1.720770     -0.110144
      6.76131      2.49614     13.97552         3.453357      1.667038     -0.058864
      0.96976      2.48832     12.65829         3.281139      1.710577     -0.132258
      2.89793      2.49384      3.04733         3.405738      1.676588     -0.073503
      4.83580      2.48767      1.72197         2.955466      1.647071     -0.117435
      2.90050      2.49211      8.52298         3.385145      1.657521     -0.052031
      4.83639      2.48827      7.18970         3.196304      1.683854     -0.141778
      2.90181      2.49137     13.99566         3.370578      1.661938     -0.046629
      4.83666      2.48820     12.65840         3.237371      1.691690     -0.145992
      6.82399     20.40849      4.57675         1.802812     -1.322162     -0.082243
      0.96675     20.36567      5.74786         3.321877     -1.758533      0.052356
      6.79320     20.38137      9.92465         2.802763     -1.555614     -0.030448
      0.96945     20.36665     11.21637         3.288746     -1.697611      0.120548
      6.78575     20.37719     15.36831         3.010210     -1.608456     -0.004203
      0.96957     20.36709      0.27869         3.283674     -1.704720      0.136207
      2.91536     20.37414      4.42142         3.124397     -1.635412      0.021035
      4.83443     20.36639      5.74764         3.049492     -1.656923      0.200958
      2.91395     20.37340      9.88313         3.147569     -1.618371      0.009493
      4.83585     20.36651     11.21661         3.211786     -1.682640      0.161691
      2.91294     20.37220     15.34797         3.169767     -1.633549      0.015265
      4.83668     20.36719      0.27922         3.255129     -1.692395      0.159606
      6.45329     27.09547     10.47722        -0.164549     -0.535739      0.107899
      5.87430     26.29002     11.97886         0.039577     -0.378192     -0.669589
      7.56208     25.99446     11.38639        -1.038519      0.295763     -0.179803
      7.40366     23.73386     11.31236        -1.077165     -0.132828     -0.195416
      5.68679     23.63158     11.88579         0.093706      0.420087     -0.633962
      6.16082     22.86354     10.32967        -0.094744      0.569920      0.169214
      6.28597     27.18685      7.14713        -0.275070     -0.469994     -0.151347
      6.97241     26.14064      5.84344        -0.967902      0.326718      0.567980
      5.22198     26.61089      5.81670         0.087558     -0.448871      0.488085
      5.02922     23.78432      5.73646         0.162623      0.423264      0.531533
      6.82883     24.00109      5.79040        -1.020997     -0.207341      0.555740
      5.99043     22.99494      7.03606        -0.209159      0.510384     -0.140110
      0.14586     26.13911      8.62172        -1.075447     -0.580705      0.092469
      7.69545     23.70725      8.54911        -0.965864      0.765024      0.133854
      6.09334     24.99644     10.23979        -0.956004      0.228409      0.131378
      5.82565     25.10548      7.28350        -0.906544      0.233335     -0.233307
      6.46517     26.12864     11.03411         1.459979      1.247981      1.312054
      6.30021     23.77985     10.95335         1.298187     -1.712426      1.292703
      6.03854     26.29871      6.51783         1.236724      1.278941     -1.442392
      5.87535     23.94270      6.45677         1.055993     -1.552444     -1.632696
 -----------------------------------------------------------------------------------
    total drift:                                0.052804     -0.052292      0.024747


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -873.3859272952 eV

  energy  without entropy=     -873.4021871645  energy(sigma->0) =     -873.39134725
 
 d Force = 0.8105253E+00[-0.286E+02, 0.303E+02]  d Energy = 0.6709585E+00 0.140E+00
 d Force =-0.8501307E+03[-0.963E+03,-0.738E+03]  d Ewald  =-0.8536261E+03 0.350E+01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Steepest descent step on ions:
 trial-energy change:   -0.670959  1 .order   -0.810525  -30.267468   28.646418
  (g-gl).g = 0.303E+02      g.g   = 0.303E+02  gl.gl    = 0.000E+00
 g(Force)  = 0.303E+02   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.51021  (harmonic =   0.51376) maximal distance =0.07763517
 next E    =  -880.417751   (d E  =  -7.70278)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1752628E+01  (-0.1280444E+03)
 number of electron     595.9999501 magnetization 
 augmentation part       -4.7739822 magnetization 

  free energy =  -0.875138553931E+03  energy without entropy=  -0.875164429772E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.5959193E+01  (-0.6940933E+01)
 number of electron     595.9999515 magnetization 
 augmentation part       -4.7747166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8097
  0.8097

  free energy =  -0.881097747349E+03  energy without entropy=  -0.881119370398E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.5772103E+00  (-0.2654299E+00)
 number of electron     595.9999521 magnetization 
 augmentation part       -5.0861063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1329
  1.1329  1.1329

  free energy =  -0.880520537060E+03  energy without entropy=  -0.880541889296E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1433268E+00  (-0.1058854E+00)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2731237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2944
  1.8593  1.0119  1.0119

  free energy =  -0.880377210260E+03  energy without entropy=  -0.880399123516E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.9525180E-02  (-0.2699667E-01)
 number of electron     595.9999524 magnetization 
 augmentation part       -5.2114529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3367
  2.3757  0.9520  1.0096  1.0096

  free energy =  -0.880367685080E+03  energy without entropy=  -0.880392701967E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.5361567E-02  (-0.9144576E-02)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2541786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3040
  2.4491  1.1715  1.1715  0.8639  0.8639

  free energy =  -0.880373046647E+03  energy without entropy=  -0.880404185858E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.3693126E-02  (-0.1593735E-02)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2645398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2424
  2.5789  1.3047  1.3047  0.7476  0.7591  0.7591

  free energy =  -0.880369353521E+03  energy without entropy=  -0.880410435272E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.3835660E-02  (-0.4526183E-03)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2621044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1903
  2.5749  1.3196  1.3196  0.8614  0.8614  0.6977  0.6977

  free energy =  -0.880365517861E+03  energy without entropy=  -0.880410247213E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   9)  ---------------------------------------



 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.4417831E-02  (-0.3558229E-03)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2632961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1407
  2.6934  1.3826  1.3826  0.7798  0.8061  0.8061  0.6376  0.6376

  free energy =  -0.880361100030E+03  energy without entropy=  -0.880407978900E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.2382518E-02  (-0.5116811E-03)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2638609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1391
  2.8122  1.4315  1.4315  0.8294  0.8294  0.7779  0.7779  0.6812  0.6812

  free energy =  -0.880358717512E+03  energy without entropy=  -0.880405526281E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.3290992E-03  (-0.3285706E-03)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2605707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1356
  2.8044  0.9189  0.9189  1.4576  1.4576  0.8169  0.8169  0.8230  0.6709  0.6709

  free energy =  -0.880358388413E+03  energy without entropy=  -0.880405096137E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  12)  ---------------------------------------



 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.3335955E-02  (-0.7286619E-03)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2507699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1180
  2.6842  1.9420  0.9122  0.9122  0.9675  0.9911  0.9911  0.8818  0.8818  0.5669
  0.5669

  free energy =  -0.880361724368E+03  energy without entropy=  -0.880408425464E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.1548809E-02  (-0.3029204E-03)
 number of electron     595.9999524 magnetization 
 augmentation part       -5.2452300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0951
  2.7199  1.9020  0.7710  0.7710  0.9609  0.9609  1.0972  0.9033  0.9033  0.7222
  0.7148  0.7148

  free energy =  -0.880360175559E+03  energy without entropy=  -0.880407985959E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.1081277E-02  (-0.2693096E-03)
 number of electron     595.9999524 magnetization 
 augmentation part       -5.2474171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0876
  2.6810  1.9202  1.1900  1.1900  0.7594  0.7594  1.1056  0.9252  0.9252  0.8096
  0.6904  0.6904  0.4922

  free energy =  -0.880359094282E+03  energy without entropy=  -0.880406271391E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.2698490E-03  (-0.9643624E-04)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2520207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1094
  2.7900  2.2569  1.2590  1.2590  0.7504  0.7504  0.8967  0.8967  0.9014  0.9014
  0.9461  0.7502  0.5864  0.5864

  free energy =  -0.880358824433E+03  energy without entropy=  -0.880405409452E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  16)  ---------------------------------------



 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.5449399E-03  (-0.7894655E-04)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2555162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0905
  2.7486  2.2983  1.3265  1.3265  1.0577  1.0577  0.7148  0.7148  0.8706  0.8706
  0.8995  0.5931  0.5931  0.6908  0.5952

  free energy =  -0.880359369373E+03  energy without entropy=  -0.880406176960E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  17)  ---------------------------------------



 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.2683953E-03  (-0.3667398E-03)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2527193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1197
  2.4774  2.4774  1.6238  1.6238  0.9998  0.9998  0.7255  0.7255  0.8774  0.8774
  0.9674  0.9674  0.9049  0.5743  0.5743  0.5188

  free energy =  -0.880359100977E+03  energy without entropy=  -0.880405728542E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  18)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.3888667E-03  (-0.6215203E-04)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2510342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1278
  2.6801  2.6801  1.6936  1.6936  0.9742  0.9742  0.7206  0.7206  1.0107  1.0107
  0.8734  0.8734  0.7722  0.6283  0.6283  0.6197  0.6197

  free energy =  -0.880359489844E+03  energy without entropy=  -0.880406204594E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  19)  ---------------------------------------



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.7444737E-04  (-0.4592926E-04)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2514357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1928
  3.2107  2.4880  2.4880  1.5114  1.5114  0.9944  0.9944  0.7206  0.7206  0.8079
  0.8079  0.8728  0.8728  0.9407  0.8312  0.5801  0.5801  0.5375

  free energy =  -0.880359415397E+03  energy without entropy=  -0.880405997338E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  20)  ---------------------------------------



 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1220504E-03  (-0.1476037E-04)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2517099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1884
  3.1619  2.6648  2.6648  1.5178  1.5178  0.9978  0.9978  0.7207  0.7207  0.9244
  0.8266  0.8266  0.8746  0.8746  0.7913  0.7913  0.5810  0.5810  0.5431

  free energy =  -0.880359537447E+03  energy without entropy=  -0.880406104871E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  21)  ---------------------------------------



 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.4634239E-04  (-0.2153558E-05)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2516884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1961
  3.7186  2.7993  2.4605  1.5406  1.5406  0.9896  0.9896  0.7206  0.7206  0.9187
  0.8959  0.8959  0.8847  0.8847  0.7728  0.7728  0.7119  0.5788  0.5788  0.5461

  free energy =  -0.880359583789E+03  energy without entropy=  -0.880406142189E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  22)  ---------------------------------------



 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.3880967E-04  (-0.1018849E-05)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2519187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2477
  4.3634  2.5942  2.0936  2.0936  0.9990  0.9990  0.7207  0.7207  1.5139  1.4620
  0.8222  0.8222  0.9171  0.9171  0.9512  0.9512  0.7739  0.7739  0.5867  0.5867
  0.5401

  free energy =  -0.880359622599E+03  energy without entropy=  -0.880406170370E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  23)  ---------------------------------------



 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.3984648E-04  (-0.7943784E-05)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2517642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2703
  4.1711  3.0162  3.0162  2.0724  0.9971  0.9971  0.7207  0.7207  1.4094  1.4094
  0.8249  0.8249  0.9670  0.9670  0.9858  0.8158  0.8158  0.7509  0.7509  0.5880
  0.5880  0.5368

  free energy =  -0.880359662445E+03  energy without entropy=  -0.880406226310E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  24)  ---------------------------------------



 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.2386329E-04  (-0.2831796E-05)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2515500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2339
  4.0906  3.4241  2.7791  2.0382  0.9956  0.9956  0.7207  0.7207  1.4006  1.4006
  0.9806  0.9718  0.9718  0.8307  0.8307  0.8274  0.8274  0.7068  0.7068  0.5915
  0.5915  0.5194  0.4567

  free energy =  -0.880359686309E+03  energy without entropy=  -0.880406264144E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  25)  ---------------------------------------



 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.2714456E-05  (-0.8379510E-06)
 number of electron     595.9999525 magnetization 
 augmentation part       -5.2515500 magnetization 

  free energy =  -0.880359683594E+03  energy without entropy=  -0.880406255934E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.7042       2 -87.7049       3 -87.6972       4 -87.6967       5 -87.6733
       6 -87.6195       7 -87.5728       8 -87.5584       9 -87.5764      10 -87.5851
      11 -87.5562      12 -87.5578      13 -87.6889      14 -87.6867      15 -87.6729
      16 -87.6738      17 -87.6988      18 -87.6985      19 -87.6965      20 -87.6955
      21 -87.6343      22 -87.6267      23 -87.5939      24 -87.6003      25 -87.5648
      26 -87.5617      27 -87.5552      28 -87.5453      29 -87.6790      30 -87.6808
      31 -87.6736      32 -87.6774      33 -87.6983      34 -87.6978      35 -87.6956
      36 -87.6953      37 -87.6386      38 -87.6279      39 -87.6114      40 -87.6073
      41 -87.5618      42 -87.5623      43 -87.5386      44 -87.5511      45 -87.6783
      46 -87.6791      47 -87.6758      48 -87.6767      49 -87.6983      50 -87.6978
      51 -87.6984      52 -87.6989      53 -87.6183      54 -87.6262      55 -87.6155
      56 -87.6616      57 -87.5595      58 -87.5571      59 -87.5602      60 -87.5566
      61 -87.6770      62 -87.6785      63 -87.6769      64 -87.6828      65 -87.6979
      66 -87.6977      67 -87.6958      68 -87.6978      69 -87.6195      70 -87.6269
      71 -87.6064      72 -87.6254      73 -87.5596      74 -87.5528      75 -87.5578
      76 -87.5530      77 -87.6751      78 -87.6788      79 -87.6744      80 -87.6780
      81 -87.6981      82 -87.6976      83 -87.6998      84 -87.6960      85 -87.6322
      86 -87.6280      87 -87.6141      88 -87.6190      89 -87.5536      90 -87.5584
      91 -87.5702      92 -87.5536      93 -87.6777      94 -87.6750      95 -87.6757
      96 -87.6743      97 -86.6789      98 -74.3199      99 -74.1369     100 -74.3551
     101 -74.2328     102 -74.3646     103 -74.2512     104 -74.3487     105 -74.4736
     106 -74.3532     107 -74.3098     108 -74.3633     109 -74.2888     110 -74.3317
     111 -74.1139     112 -74.3299     113 -74.2022     114 -74.3559     115 -74.2487
     116 -74.3130     117 -74.2655     118 -74.3236     119 -74.2471     120 -74.3556
     121 -74.2586     122 -37.0674     123 -37.1435     124 -37.3849     125 -37.3134
     126 -37.4497     127 -37.3479     128 -37.4463     129 -37.5637     130 -37.4664
     131 -37.4097     132 -37.4898     133 -37.3945     134 -37.6583     135 -37.0956
     136 -37.5784     137 -37.2776     138 -37.5629     139 -37.3457     140 -37.5058
     141 -37.4211     142 -37.4996     143 -37.3652     144 -37.5426     145 -37.3752
     146 -35.2300     147 -35.0565     148 -34.8383     149 -34.8588     150 -35.0683
     151 -35.2867     152 -35.2302     153 -34.8382     154 -35.0182     155 -35.0289
     156 -34.8442     157 -35.2048     158 -33.6941     159 -33.6885     160 -66.2492
     161 -66.2320     162 -52.4041     163 -52.4332     164 -52.3842     165 -52.3876
 
 
 
 E-fermi :   1.6076     XC(G=0):  -6.8616     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.1649      2.00000
      2     -19.1290      2.00000
      3     -19.0775      2.00000
      4     -19.0703      2.00000
      5     -19.0684      2.00000
      6     -19.0568      2.00000
      7     -18.3919      2.00000
      8     -18.3790      2.00000
      9     -18.3622      2.00000
     10     -18.3599      2.00000
     11     -18.3503      2.00000
     12     -18.3497      2.00000
     13     -18.3090      2.00000
     14     -18.2711      2.00000
     15     -18.2687      2.00000
     16     -18.2536      2.00000
     17     -18.2263      2.00000
     18     -18.2060      2.00000
     19     -17.5257      2.00000
     20     -17.5203      2.00000
     21     -17.4968      2.00000
     22     -17.4874      2.00000
     23     -17.4197      2.00000
     24     -17.3957      2.00000
     25     -15.7147      2.00000
     26     -15.4591      2.00000
     27     -10.6627      2.00000
     28     -10.5967      2.00000
     29     -10.2419      2.00000
     30      -9.8110      2.00000
     31      -9.7728      2.00000
     32      -9.7720      2.00000
     33      -9.3657      2.00000
     34      -9.3645      2.00000
     35      -9.2500      2.00000
     36      -8.8680      2.00000
     37      -8.8655      2.00000
     38      -8.8326      2.00000
     39      -8.6251      2.00000
     40      -8.4176      2.00000
     41      -8.4139      2.00000
     42      -8.3722      2.00000
     43      -8.3682      2.00000
     44      -8.2900      2.00000
     45      -8.2410      2.00000
     46      -8.2380      2.00000
     47      -8.1157      2.00000
     48      -8.1098      2.00000
     49      -8.0495      2.00000
     50      -8.0470      2.00000
     51      -8.0454      2.00000
     52      -8.0441      2.00000
     53      -8.0320      2.00000
     54      -8.0237      2.00000
     55      -7.9981      2.00000
     56      -7.9312      2.00000
     57      -7.9236      2.00000
     58      -7.8341      2.00000
     59      -7.8230      2.00000
     60      -7.6593      2.00000
     61      -7.6561      2.00000
     62      -7.6450      2.00000
     63      -7.6408      2.00000
     64      -7.4156      2.00000
     65      -7.3804      2.00000
     66      -7.3684      2.00000
     67      -7.2971      2.00000
     68      -7.2885      2.00000
     69      -7.2519      2.00000
     70      -7.2361      2.00000
     71      -7.0394      2.00000
     72      -6.9994      2.00000
     73      -6.9869      2.00000
     74      -6.9768      2.00000
     75      -6.9356      2.00000
     76      -6.9120      2.00000
     77      -6.7948      2.00000
     78      -6.7340      2.00000
     79      -6.7281      2.00000
     80      -6.6746      2.00000
     81      -6.6715      2.00000
     82      -6.6582      2.00000
     83      -6.6542      2.00000
     84      -6.5829      2.00000
     85      -6.5449      2.00000
     86      -6.5309      2.00000
     87      -6.5134      2.00000
     88      -6.4821      2.00000
     89      -6.4719      2.00000
     90      -6.4167      2.00000
     91      -6.3239      2.00000
     92      -6.1461      2.00000
     93      -5.9469      2.00000
     94      -5.9195      2.00000
     95      -5.9149      2.00000
     96      -5.8971      2.00000
     97      -5.8778      2.00000
     98      -5.8727      2.00000
     99      -5.6266      2.00000
    100      -5.4291      2.00000
    101      -5.4193      2.00000
    102      -5.3545      2.00000
    103      -5.3392      2.00000
    104      -5.3119      2.00000
    105      -5.3049      2.00000
    106      -5.2712      2.00000
    107      -5.1994      2.00000
    108      -5.1662      2.00000
    109      -5.1522      2.00000
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    308       3.0418     -0.00000
    309       3.0701     -0.00000
    310       3.0981     -0.00000
    311       3.2883     -0.00000
    312       3.2931     -0.00000
    313       3.3033     -0.00000
    314       3.3069     -0.00000
    315       3.4772     -0.00000
    316       3.4810     -0.00000
    317       3.4869     -0.00000
    318       3.4878     -0.00000
    319       3.5829     -0.00000
    320       3.5840     -0.00000
    321       3.5845     -0.00000
    322       3.5862     -0.00000
    323       3.6143     -0.00000
    324       3.6395     -0.00000
    325       3.6554     -0.00000
    326       3.6584     -0.00000
    327       3.7113     -0.00000
    328       3.7135     -0.00000
    329       3.9161     -0.00000
    330       3.9290     -0.00000
    331       3.9401     -0.00000
    332       3.9439     -0.00000
    333       3.9835     -0.00000
    334       4.0097     -0.00000
    335       4.1639     -0.00000
    336       4.1678     -0.00000
    337       4.1987     -0.00000
    338       4.2003     -0.00000
    339       4.3024     -0.00000
    340       4.3033     -0.00000
    341       4.3224     -0.00000
    342       4.3266     -0.00000
    343       4.3293     -0.00000
    344       4.3306     -0.00000
    345       4.5231     -0.00000
    346       4.5241     -0.00000
    347       4.5256     -0.00000
    348       4.5283     -0.00000
    349       4.6184     -0.00000
    350       4.6274     -0.00000
    351       4.6290     -0.00000
    352       4.6338     -0.00000
    353       4.6348     -0.00000
    354       4.6559     -0.00000
    355       4.7069     -0.00000
    356       4.7125     -0.00000
    357       4.9857     -0.00000
    358       4.9872     -0.00000
    359       4.9981     -0.00000
    360       5.0004     -0.00000
    361       5.0011     -0.00000
    362       5.0024     -0.00000
    363       5.0090     -0.00000
    364       5.0095     -0.00000
    365       5.0551     -0.00000
    366       5.0564     -0.00000
    367       5.0565     -0.00000
    368       5.0597     -0.00000
    369       5.1322     -0.00000
    370       5.1367     -0.00000
    371       5.1409     -0.00000
    372       5.1462     -0.00000
    373       5.2374     -0.00000
    374       5.2458     -0.00000
    375       5.2513     -0.00000
    376       5.2587     -0.00000
    377       5.2900     -0.00000
    378       5.2928     -0.00000
    379       5.4790     -0.00000
    380       5.4802     -0.00000
    381       5.4811     -0.00000
    382       5.4825     -0.00000
    383       5.5993     -0.00000
    384       5.6117     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.938  26.425  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.425  36.876  -0.000  -0.000   0.000  -0.000  -0.001   0.000
 -0.000  -0.000   4.257   0.000  -0.000   7.936   0.000  -0.000
 -0.000  -0.000   0.000   4.257  -0.000   0.000   7.936  -0.000
  0.000   0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.935
 -0.000  -0.000   7.936   0.000  -0.000  14.805   0.000  -0.000
 -0.000  -0.001   0.000   7.936  -0.000   0.000  14.805  -0.000
  0.000   0.000  -0.000  -0.000   7.935  -0.000  -0.000  14.804
 total augmentation occupancy for first ion, spin component:           1
  5.521  -2.059   0.003  -0.002  -0.000  -0.001   0.001   0.000
 -2.059   0.882   0.001  -0.002   0.000   0.000  -0.000  -0.000
  0.003   0.001   2.886  -0.003  -0.000  -0.647   0.001  -0.000
 -0.002  -0.002  -0.003   2.893   0.000   0.001  -0.647  -0.000
 -0.000   0.000  -0.000   0.000   2.936  -0.000  -0.000  -0.653
 -0.001   0.000  -0.647   0.001  -0.000   0.153  -0.000   0.000
  0.001  -0.000   0.001  -0.647  -0.000  -0.000   0.153   0.000
  0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   19832.56277-24514.47334 13533.16696    34.71838    59.50089    96.39728
  Hartree 26124.14410-17208.29917 21857.73353    32.63385    33.17409    67.20791
  E(xc)   -2167.21134 -2166.42761 -2173.45484     0.00032     0.02507     0.09673
  Local  -53327.91825 34432.78109-43022.82131   -69.98804   -92.69808  -160.24605
  n-local  3024.94942  3014.33363  2956.10097     0.58580     1.31554     0.80269
  augment  -412.80843  -403.08278  -381.17593     0.17768    -0.15553    -0.12465
  Kinetic  6686.40732  6481.01929  6987.39036     2.28455    -2.00715    -5.06080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       22.4766032   -101.7978724     19.2907581      0.4125391     -0.8451632     -0.9268964
  in kB        9.9698654    -45.1541135      8.5567317      0.1829885     -0.3748860     -0.4111401
  external PRESSURE =      -8.8758388 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.281E-02 0.270E+02 0.162E+01   0.367E-02 -.270E+02 -.160E+01   -.264E-02 -.661E-01 0.718E-01   -.171E-05 0.465E-03 0.323E-05
   -.961E-02 -.169E+02 0.166E+01   0.112E-01 0.168E+02 -.168E+01   -.329E-02 0.896E-01 -.710E-01   0.190E-05 -.675E-03 -.123E-03
   0.551E-02 0.270E+02 0.156E+01   -.166E-02 -.269E+02 -.153E+01   -.471E-02 -.786E-01 -.994E-01   -.737E-06 0.503E-03 0.250E-04
   0.109E-01 -.173E+02 0.760E+00   -.461E-02 0.172E+02 -.783E+00   -.579E-02 0.830E-01 0.954E-01   -.468E-06 -.606E-03 -.124E-03
   -.257E+01 -.775E+02 0.677E+02   0.218E+01 0.759E+02 -.607E+02   0.278E+00 0.181E+01 -.621E+01   0.389E-05 -.535E-02 -.609E-03
   0.172E+01 0.887E+02 -.451E+02   -.180E+01 -.879E+02 0.383E+02   0.159E+00 -.569E+00 0.603E+01   0.635E-04 0.402E-02 -.908E-03
   -.593E+00 -.679E+02 -.284E+02   0.345E+00 0.674E+02 0.221E+02   0.288E+00 0.593E+00 0.583E+01   0.379E-04 -.517E-02 -.268E-03
   -.154E+01 0.906E+02 0.468E+02   0.113E+01 -.899E+02 -.404E+02   0.502E+00 -.684E+00 -.597E+01   -.297E-04 0.401E-02 -.660E-03
   0.456E-01 0.118E+03 0.143E+01   -.401E-01 -.118E+03 -.922E+00   -.166E-01 -.486E+00 -.489E+00   0.271E-05 0.294E-02 -.294E-03
   -.239E+00 -.111E+03 0.817E+01   0.244E+00 0.111E+03 -.872E+01   -.280E-01 0.562E+00 0.520E+00   0.102E-04 -.312E-02 -.573E-03
   0.490E-01 0.116E+03 0.634E+01   -.414E-01 -.116E+03 -.675E+01   -.145E-01 -.393E+00 0.410E+00   -.948E-06 0.305E-02 -.123E-03
   0.135E+00 -.113E+03 0.142E+00   -.134E+00 0.113E+03 0.282E+00   -.124E-01 0.410E+00 -.430E+00   -.626E-06 -.285E-02 -.566E-03
   -.653E-01 -.593E+02 0.460E+01   0.738E-01 0.591E+02 -.425E+01   -.116E-01 0.311E+00 -.184E+00   -.644E-05 -.198E-02 -.862E-04
   0.105E-01 0.706E+02 0.816E+00   -.837E-03 -.704E+02 -.115E+01   -.124E-01 -.274E+00 0.171E+00   0.198E-05 0.153E-02 -.249E-03
   0.780E-02 -.575E+02 0.263E+01   0.548E-02 0.574E+02 -.290E+01   -.165E-01 0.227E+00 0.125E+00   0.114E-04 -.207E-02 -.648E-04
   -.409E-02 0.709E+02 0.163E+01   0.163E-01 -.708E+02 -.136E+01   -.144E-01 -.226E+00 -.129E+00   0.530E-05 0.140E-02 -.152E-03
   -.804E-02 0.270E+02 -.704E+00   0.749E-02 -.269E+02 0.706E+00   -.323E-03 -.782E-01 0.777E-01   -.330E-05 0.504E-03 0.140E-03
   -.165E-01 -.149E+02 0.248E+00   0.188E-01 0.148E+02 -.246E+00   -.336E-02 0.808E-01 -.812E-01   0.438E-05 -.750E-03 0.131E-03
   -.404E-02 0.270E+02 -.129E+01   0.197E-02 -.269E+02 0.131E+01   -.224E-03 -.827E-01 -.870E-01   -.147E-05 0.483E-03 0.536E-04
   -.227E-02 -.151E+02 0.117E+01   0.214E-02 0.150E+02 -.119E+01   -.212E-02 0.733E-01 0.919E-01   -.364E-05 -.767E-03 0.137E-03
   -.283E+01 -.607E+02 0.396E+02   0.246E+01 0.594E+02 -.329E+02   0.303E+00 0.137E+01 -.599E+01   -.302E-04 -.388E-02 0.145E-02
   -.285E+00 0.762E+02 -.448E+02   0.202E-01 -.751E+02 0.382E+02   0.263E+00 -.940E+00 0.590E+01   0.540E-05 0.408E-02 0.613E-03
   -.951E+00 -.664E+02 -.548E+02   0.646E+00 0.657E+02 0.484E+02   0.291E+00 0.819E+00 0.586E+01   -.949E-06 -.323E-02 0.933E-03
   -.546E+00 0.782E+02 0.485E+02   0.186E+00 -.774E+02 -.420E+02   0.367E+00 -.851E+00 -.589E+01   -.204E-04 0.461E-02 0.478E-03
   -.892E-01 0.114E+03 -.425E+01   0.973E-01 -.114E+03 0.472E+01   -.230E-01 -.445E+00 -.466E+00   -.216E-05 0.273E-02 0.433E-03
   -.459E+00 -.990E+02 0.306E+01   0.476E+00 0.990E+02 -.355E+01   -.346E-01 0.465E+00 0.467E+00   0.133E-04 -.328E-02 0.482E-03
   -.483E-01 0.115E+03 -.783E+00   0.497E-01 -.115E+03 0.360E+00   -.184E-01 -.404E+00 0.433E+00   -.644E-05 0.252E-02 0.390E-03
   -.138E+00 -.100E+03 0.160E+01   0.140E+00 0.101E+03 -.119E+01   -.188E-01 0.372E+00 -.427E+00   -.822E-05 -.347E-02 0.239E-03
   -.882E-01 -.558E+02 -.644E+00   0.916E-01 0.557E+02 0.955E+00   -.832E-02 0.263E+00 -.155E+00   -.707E-05 -.188E-02 0.369E-03
   -.241E-01 0.683E+02 -.616E+00   0.241E-01 -.682E+02 0.307E+00   -.465E-02 -.265E+00 0.161E+00   -.423E-05 0.172E-02 0.118E-03
   -.205E-01 -.569E+02 -.369E+01   0.289E-01 0.568E+02 0.340E+01   -.131E-01 0.240E+00 0.146E+00   0.751E-05 -.171E-02 0.200E-03
   0.521E-02 0.685E+02 0.208E+01   0.316E-02 -.684E+02 -.179E+01   -.120E-01 -.242E+00 -.142E+00   -.237E-05 0.176E-02 0.157E-03
   0.189E-02 0.271E+02 -.980E+00   0.294E-02 -.270E+02 0.975E+00   -.459E-02 -.776E-01 0.944E-01   -.198E-05 0.390E-03 -.873E-04
   -.921E-02 -.166E+02 -.185E+01   0.103E-01 0.165E+02 0.185E+01   -.255E-02 0.809E-01 -.838E-01   0.251E-05 -.535E-03 -.786E-04
   -.327E-02 0.271E+02 -.113E+00   0.127E-02 -.270E+02 0.135E+00   -.126E-02 -.621E-01 -.974E-01   0.237E-05 0.388E-03 -.140E-03
   -.492E-02 -.159E+02 -.208E+01   0.369E-02 0.159E+02 0.206E+01   -.277E-03 0.727E-01 0.993E-01   -.483E-05 -.570E-03 0.414E-04
   -.947E+00 -.868E+02 0.358E+02   0.582E+00 0.856E+02 -.293E+02   0.311E+00 0.125E+01 -.594E+01   -.392E-04 -.330E-02 -.425E-03
   -.109E+00 0.888E+02 -.521E+02   -.191E+00 -.878E+02 0.456E+02   0.285E+00 -.992E+00 0.589E+01   -.883E-05 0.301E-02 -.119E-04
   0.611E-01 -.887E+02 -.455E+02   -.379E+00 0.879E+02 0.390E+02   0.290E+00 0.868E+00 0.584E+01   0.157E-04 -.361E-02 -.104E-02
   -.540E+00 0.850E+02 0.350E+02   0.191E+00 -.842E+02 -.286E+02   0.339E+00 -.852E+00 -.587E+01   -.225E-04 0.320E-02 0.622E-03
   0.395E-02 0.120E+03 -.446E+01   0.274E-01 -.120E+03 0.493E+01   -.388E-01 -.445E+00 -.454E+00   0.800E-05 0.226E-02 -.108E-03
   -.203E+00 -.109E+03 -.433E+01   0.215E+00 0.109E+03 0.386E+01   -.295E-01 0.456E+00 0.468E+00   0.114E-05 -.236E-02 0.313E-04
   -.773E-01 0.120E+03 0.242E+01   0.113E+00 -.120E+03 -.280E+01   -.298E-01 -.328E+00 0.388E+00   0.733E-05 0.235E-02 -.318E-03
   -.122E+00 -.105E+03 -.967E+01   0.118E+00 0.106E+03 0.101E+02   -.149E-01 0.389E+00 -.419E+00   -.134E-04 -.246E-02 0.360E-03
   -.360E-01 -.614E+02 -.137E+01   0.379E-01 0.613E+02 0.168E+01   -.640E-02 0.261E+00 -.145E+00   -.713E-05 -.148E-02 -.789E-04
   -.167E-01 0.703E+02 -.276E+01   0.125E-01 -.703E+02 0.245E+01   -.396E-02 -.254E+00 0.153E+00   -.218E-05 0.132E-02 -.361E-04
   0.134E-01 -.620E+02 -.124E+01   -.899E-02 0.619E+02 0.953E+00   -.109E-01 0.255E+00 0.134E+00   0.826E-05 -.154E-02 -.303E-03
   -.364E-02 0.696E+02 -.137E+01   0.121E-01 -.695E+02 0.166E+01   -.121E-01 -.251E+00 -.130E+00   -.959E-07 0.142E-02 0.180E-03
   0.540E-02 0.270E+02 0.159E+01   -.364E-02 -.269E+02 -.160E+01   -.174E-02 -.645E-01 0.886E-01   0.535E-06 0.470E-03 -.398E-07
   0.103E-01 -.168E+02 0.170E+01   -.111E-01 0.168E+02 -.168E+01   -.133E-02 0.745E-01 -.890E-01   0.530E-05 -.672E-03 -.121E-03
   -.616E-02 0.270E+02 0.155E+01   0.202E-02 -.269E+02 -.154E+01   0.163E-02 -.767E-01 -.921E-01   0.246E-05 0.500E-03 0.249E-04
   -.859E-02 -.172E+02 0.777E+00   0.498E-02 0.172E+02 -.787E+00   0.161E-02 0.722E-01 0.869E-01   -.663E-05 -.604E-03 -.121E-03
   0.904E+00 -.761E+02 0.604E+02   -.132E+01 0.749E+02 -.539E+02   0.365E+00 0.118E+01 -.592E+01   -.674E-04 -.516E-02 -.605E-03
   -.134E+00 0.902E+02 -.385E+02   -.252E+00 -.892E+02 0.320E+02   0.349E+00 -.992E+00 0.589E+01   -.444E-04 0.444E-02 -.925E-03
   0.115E+01 -.656E+02 -.280E+02   -.148E+01 0.644E+02 0.215E+02   0.206E+00 0.125E+01 0.597E+01   0.144E-04 -.531E-02 -.289E-03
   0.647E+00 0.922E+02 0.462E+02   -.102E+01 -.908E+02 -.397E+02   0.277E+00 -.126E+01 -.600E+01   0.372E-05 0.415E-02 -.690E-03
   0.122E-01 0.118E+03 0.142E+01   -.362E-02 -.118E+03 -.978E+00   -.193E-01 -.426E+00 -.446E+00   0.285E-05 0.293E-02 -.307E-03
   0.223E+00 -.110E+03 0.835E+01   -.203E+00 0.110E+03 -.879E+01   -.358E-01 0.419E+00 0.435E+00   0.444E-05 -.312E-02 -.573E-03
   -.973E-01 0.116E+03 0.642E+01   0.876E-01 -.116E+03 -.686E+01   -.189E-01 -.429E+00 0.444E+00   -.307E-05 0.305E-02 -.116E-03
   -.183E+00 -.113E+03 0.247E+00   0.157E+00 0.113E+03 0.184E+00   -.659E-02 0.409E+00 -.438E+00   -.144E-04 -.286E-02 -.572E-03
   0.678E-01 -.592E+02 0.448E+01   -.656E-01 0.591E+02 -.419E+01   -.653E-02 0.264E+00 -.153E+00   -.655E-05 -.197E-02 -.914E-04
   -.924E-02 0.705E+02 0.902E+00   0.404E-02 -.704E+02 -.120E+01   0.564E-03 -.244E+00 0.146E+00   -.359E-05 0.152E-02 -.253E-03
   -.733E-02 -.573E+02 0.262E+01   0.248E-02 0.573E+02 -.290E+01   -.199E-02 0.243E+00 0.139E+00   0.215E-05 -.207E-02 -.672E-04
   0.578E-02 0.709E+02 0.167E+01   -.766E-02 -.708E+02 -.136E+01   -.349E-02 -.261E+00 -.158E+00   -.252E-05 0.141E-02 -.148E-03
   0.988E-02 0.270E+02 -.715E+00   -.733E-02 -.269E+02 0.707E+00   -.330E-02 -.774E-01 0.850E-01   0.102E-05 0.507E-03 0.143E-03
   0.173E-01 -.149E+02 0.257E+00   -.187E-01 0.148E+02 -.244E+00   -.136E-02 0.744E-01 -.873E-01   0.229E-05 -.745E-03 0.131E-03
   0.365E-02 0.270E+02 -.129E+01   -.167E-02 -.269E+02 0.131E+01   -.229E-02 -.740E-01 -.904E-01   0.346E-05 0.481E-03 0.572E-04
   0.460E-02 -.151E+02 0.118E+01   -.183E-02 0.150E+02 -.119E+01   -.195E-02 0.789E-01 0.872E-01   -.281E-05 -.769E-03 0.137E-03
   0.185E+01 -.621E+02 0.378E+02   -.223E+01 0.610E+02 -.313E+02   0.327E+00 0.118E+01 -.592E+01   -.173E-04 -.384E-02 0.144E-02
   0.590E+00 0.771E+02 -.434E+02   -.930E+00 -.761E+02 0.369E+02   0.313E+00 -.103E+01 0.586E+01   -.957E-06 0.428E-02 0.583E-03
   0.988E+00 -.629E+02 -.556E+02   -.132E+01 0.620E+02 0.492E+02   0.269E+00 0.101E+01 0.590E+01   0.483E-04 -.315E-02 0.970E-03
   0.197E-01 0.773E+02 0.486E+02   -.368E+00 -.763E+02 -.421E+02   0.310E+00 -.101E+01 -.590E+01   0.647E-05 0.466E-02 0.474E-03
   0.107E+00 0.114E+03 -.427E+01   -.103E+00 -.114E+03 0.472E+01   -.201E-01 -.425E+00 -.453E+00   0.717E-05 0.273E-02 0.436E-03
   0.465E+00 -.992E+02 0.311E+01   -.447E+00 0.992E+02 -.357E+01   -.375E-01 0.428E+00 0.450E+00   0.535E-05 -.329E-02 0.479E-03
   0.121E-01 0.115E+03 -.820E+00   -.183E-01 -.115E+03 0.382E+00   -.180E-01 -.422E+00 0.446E+00   0.220E-05 0.252E-02 0.395E-03
   0.108E+00 -.996E+02 0.163E+01   -.133E+00 0.996E+02 -.118E+01   -.450E-02 0.396E+00 -.444E+00   -.955E-05 -.348E-02 0.239E-03
   0.888E-01 -.558E+02 -.675E+00   -.839E-01 0.558E+02 0.969E+00   -.908E-02 0.241E+00 -.143E+00   -.714E-05 -.188E-02 0.366E-03
   0.213E-01 0.682E+02 -.602E+00   -.179E-01 -.682E+02 0.305E+00   -.719E-02 -.256E+00 0.152E+00   0.247E-05 0.172E-02 0.115E-03
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 -----------------------------------------------------------------------------------------------
   0.530E+03 -.693E+01 0.104E+01   -.355E-13 -.426E-12 0.284E-13   -.530E+03 0.729E+01 -.108E+01   0.308E-01 -.205E-01 0.368E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001674     -0.012669      0.089037
      0.00000     12.39458      3.05075        -0.001556      0.023474     -0.092400
      1.93346     10.46111      5.78509        -0.000749     -0.021985     -0.075229
      1.93346     12.39458      1.68358         0.000641      0.022442      0.072109
     -0.00441     18.24635      4.46594        -0.110502      0.190915      0.751864
      0.00151      4.61473      3.00217         0.082739      0.244861     -0.754216
      1.93173     18.24902      5.74655         0.040100      0.102976     -0.536074
      1.93151      4.60758      1.72153         0.097471      0.013324      0.456595
     -0.00053      6.58941      4.43270        -0.010891     -0.434813      0.020918
     -0.00059     16.26629      3.03602        -0.023329      0.454093     -0.033475
      1.93300      6.58975      5.77218        -0.006685     -0.442033      0.003140
      1.93285     16.26600      1.69624        -0.011326      0.429764     -0.006331
      0.00000     14.32804      4.41792        -0.002943      0.186299      0.167268
      0.00000      8.52765      3.05075        -0.002621     -0.171128     -0.160917
      1.93346     14.32804      5.78509        -0.003073      0.167339     -0.141842
      1.93346      8.52765      1.68358        -0.002051     -0.166654      0.138426
      0.00000     10.46111      9.88659        -0.000769     -0.022872      0.080030
      0.00000     12.39458      8.51942        -0.000901      0.020988     -0.078774
      1.93346     10.46111     11.25376        -0.002183     -0.023956     -0.069294
      1.93346     12.39458      7.15225        -0.002138      0.021241      0.071978
     -0.00304     18.24562      9.92869        -0.065308      0.112848      0.635668
     -0.00101      4.61156      8.47731        -0.001432      0.068343     -0.662521
      1.93108     18.24770     11.21496        -0.014218      0.096835     -0.560164
      1.93096      4.60851      7.19093         0.007099     -0.041858      0.547216
     -0.00059      6.58946      9.89999        -0.014748     -0.432701      0.003460
     -0.00054     16.26615      8.50591        -0.017113      0.437976     -0.016100
      1.93290      6.58963     11.24101        -0.016864     -0.437765      0.010010
      1.93297     16.26593      7.16484        -0.016688      0.426406     -0.019332
      0.00000     14.32804      9.88659        -0.004828      0.172548      0.156285
      0.00000      8.52765      8.51942        -0.004491     -0.173095     -0.147608
      1.93346     14.32804     11.25376        -0.004499      0.164660     -0.139354
      1.93346      8.52765      7.15225        -0.003514     -0.160531      0.145426
      0.00000     10.46111     15.35526         0.000350     -0.023417      0.088917
      0.00000     12.39458     13.98809        -0.001370      0.024211     -0.082313
      1.93346     10.46111      0.31642        -0.003141     -0.013386     -0.075858
      1.93346     12.39458     12.62092        -0.001407      0.018156      0.080576
     -0.00277     18.24588     15.39630        -0.053905      0.050699      0.608217
     -0.00152      4.61084     13.94698        -0.014827      0.048896     -0.629112
      1.93098     18.24770      0.27714        -0.027736      0.068793     -0.577954
      1.93085      4.60810     12.66005        -0.009971     -0.029665      0.563555
     -0.00050      6.58954     15.36875        -0.007258     -0.440199      0.010270
     -0.00057     16.26624     13.97472        -0.017935      0.431282     -0.006764
      1.93325      6.58971      0.30371         0.005471     -0.441203      0.005187
      1.93282     16.26588     12.63384        -0.019047      0.430734     -0.003455
      0.00000     14.32804     15.35526        -0.004350      0.169841      0.162547
      0.00000      8.52765     13.98809        -0.008057     -0.165614     -0.153770
      1.93346     14.32804      0.31642        -0.006368      0.173674     -0.154591
      1.93346      8.52765     12.62092        -0.003505     -0.173635      0.159056
      3.86693     10.46111      4.41792         0.000137     -0.012271      0.076031
      3.86693     12.39458      3.05075        -0.002011      0.021691     -0.076495
      5.80039     10.46111      5.78509        -0.002395     -0.020971     -0.078988
      5.80039     12.39458      1.68358        -0.001889      0.021233      0.076841
      3.86415     18.24631      4.45860        -0.052270      0.061750      0.595756
      3.86494      4.61036      3.00994        -0.037284      0.043299     -0.596537
      5.79752     18.24435      5.74520        -0.127306      0.118782     -0.534005
      5.79648      4.61205      1.72232        -0.095864      0.149559      0.564060
      3.86644      6.58970      4.43101        -0.010582     -0.432566     -0.002663
      3.86653     16.26608      3.03769        -0.015336      0.438563      0.003213
      5.79969      6.58983      5.77214        -0.028545     -0.435782     -0.000647
      5.79964     16.26596      1.69627        -0.032092      0.425189     -0.006727
      3.86693     14.32804      4.41792        -0.004222      0.177517      0.144990
      3.86693      8.52765      3.05075        -0.004533     -0.163981     -0.149603
      5.80039     14.32804      5.78509        -0.006728      0.171355     -0.148660
      5.80039      8.52765      1.68358        -0.005266     -0.165607      0.156519
      3.86693     10.46111      9.88659        -0.000642     -0.023785      0.076992
      3.86693     12.39458      8.51942        -0.002630      0.021413     -0.074386
      5.80039     10.46111     11.25376        -0.000193     -0.025812     -0.071593
      5.80039     12.39458      7.15225         0.000931      0.020874      0.077369
      3.86433     18.24584      9.92670        -0.047208      0.064466      0.593509
      3.86501      4.61037      8.47941        -0.027632      0.019614     -0.620833
      5.79772     18.24621     11.21456        -0.059305      0.097345     -0.557902
      5.79741      4.60959      7.19112        -0.038374     -0.018542      0.571482
      3.86635      6.58956      9.89952        -0.015696     -0.431060     -0.002295
      3.86638     16.26591      8.50646        -0.019040      0.432473     -0.004246
      5.79973      6.58966     11.24099        -0.024109     -0.434682      0.008154
      5.79954     16.26624      7.16532        -0.029092      0.419072     -0.001961
      3.86693     14.32804      9.88659        -0.004048      0.170202      0.151306
      3.86693      8.52765      8.51942        -0.003612     -0.171346     -0.144616
      5.80039     14.32804     11.25376        -0.004903      0.165188     -0.141014
      5.80039      8.52765      7.15225        -0.002666     -0.160720      0.151029
      3.86693     10.46111     15.35526        -0.001657     -0.024021      0.086894
      3.86693     12.39458     13.98809        -0.002033      0.023768     -0.080320
      5.80039     10.46111      0.31642         0.000005     -0.014965     -0.086054
      5.80039     12.39458     12.62092        -0.000081      0.018895      0.081877
      3.86443     18.24578     15.39534        -0.044177      0.027782      0.589830
      3.86496      4.61035     13.94803        -0.028827      0.019942     -0.607331
      5.79771     18.24733      0.27707        -0.048008      0.070757     -0.574872
      5.79756      4.60866     12.66017        -0.032760     -0.021767      0.576232
      3.86619      6.58977     15.36846        -0.026091     -0.428011      0.000657
      3.86634     16.26619     13.97495        -0.018511      0.428815     -0.003053
      5.79971      6.58970      0.30343        -0.024733     -0.427533     -0.021671
      5.79968     16.26597     12.63399        -0.023226      0.428126      0.001893
      3.86693     14.32804     15.35526        -0.003628      0.170096      0.160294
      3.86693      8.52765     13.98809         0.003931     -0.167443     -0.154110
      5.80039     14.32804      0.31642        -0.002459      0.173993     -0.157623
      5.80039      8.52765     12.62092        -0.004688     -0.167797      0.158985
      6.85572     24.99179      8.67303        -0.001597     -0.004182     -0.008504
      0.06512      2.90135      2.97060        -2.853798     -0.661865      2.215731
      1.97967      2.89135      1.62126        -1.679033     -0.244924     -1.920550
      0.04170      2.89013      8.52996        -2.090427     -0.375879      1.992897
      1.96956      2.88889      7.09335        -1.794124     -0.229922     -1.763936
      0.03747      2.88919     14.01651        -1.939895     -0.341230      1.937646
      1.96806      2.88868     12.56308        -1.813723     -0.249207     -1.727131
      3.90335      2.88874      3.08723        -1.847881     -0.307235      1.953127
      5.82328      2.88790      1.62023        -1.600859     -0.296671     -1.662407
      3.90189      2.88819      8.55994        -1.828487     -0.275390      1.901473
      5.83133      2.88753      7.09354        -1.779692     -0.238842     -1.704086
      3.90119      2.88808     14.03146        -1.808325     -0.285346      1.895161
      5.83250      2.88792     12.56304        -1.807398     -0.250614     -1.702110
      0.00850     19.97937      4.50105        -0.528223      0.160517     -2.179618
      1.98066     19.96467      5.84836        -1.892769      0.235583      1.824241
      0.02277     19.97430      9.87659        -1.260095      0.143484     -1.962569
      1.96981     19.96688     11.31254        -1.852984      0.215827      1.765168
      0.02621     19.97179     15.32671        -1.446691      0.206894     -1.928832
      1.96815     19.96718      0.37437        -1.855595      0.247837      1.741636
      3.89523     19.97098      4.38124        -1.526737      0.188273     -1.955986
      5.82311     19.97084      5.84837        -1.864322      0.104649      1.922411
      3.89575     19.97051      9.84602        -1.566273      0.188528     -1.896036
      5.83113     19.96884     11.31243        -1.850763      0.186423      1.786531
      3.89599     19.97008     15.31168        -1.589106      0.214383     -1.885094
      5.83247     19.96774      0.37404        -1.851429      0.230744      1.741074
      6.76594      2.55924      2.89277         2.462296      0.798112     -0.249756
      0.99775      2.49432      1.71675         2.004129      1.104690      0.090282
      6.79006      2.51418      8.48494         2.061784      0.894595     -0.202520
      0.99871      2.49422      7.18630         1.891100      0.996349      0.058089
      6.79477      2.50567     13.97847         1.967595      0.902978     -0.200695
      0.99882      2.49415     12.65500         1.876422      0.984540      0.046702
      2.92961      2.50231      3.05100         1.935408      0.916821     -0.217408
      4.86530      2.49382      1.71818         1.582179      0.894775      0.085443
      2.93092      2.50023      8.52613         1.902237      0.896714     -0.197808
      4.86560      2.49413      7.18637         1.785578      0.949548      0.049866
      2.93158      2.49909     13.99869         1.885063      0.905106     -0.195930
      4.86574      2.49409     12.65505         1.823491      0.961299      0.044010
      6.82842     20.41789      4.57480         0.885986     -0.882529      0.090340
      0.99729     20.36067      5.75108         2.017960     -1.103077     -0.094759
      6.81117     20.38138      9.92136         1.458832     -0.896892      0.152210
      0.99867     20.36117     11.21967         1.889709     -0.994270     -0.060822
      6.80724     20.37427     15.36512         1.603326     -0.905985      0.166784
      0.99872     20.36139      0.28216         1.872598     -0.992448     -0.055199
      2.93851     20.37054      4.41771         1.676851     -0.919128      0.195842
      4.86460     20.36104      5.75097         1.581790     -0.912544     -0.025856
      2.93778     20.36894      9.87993         1.701746     -0.892684      0.173621
      4.86532     20.36110     11.21979         1.777541     -0.957916     -0.037746
      2.93726     20.36755     15.34481         1.716890     -0.907415      0.178243
      4.86575     20.36145      0.28243         1.825800     -0.970892     -0.037602
      6.45424     27.09064     10.47736        -0.101932     -0.159745      0.056641
      5.87907     26.28841     11.97050        -0.065987     -0.141459     -0.169851
      7.54915     25.99153     11.37907        -0.324696      0.255549      0.054384
      7.39131     23.73905     11.30537        -0.364907     -0.211788      0.035653
      5.69178     23.63327     11.87755        -0.045284      0.156210     -0.153179
      6.16268     22.86781     10.33006        -0.087759      0.185061      0.079448
      6.28690     27.18132      7.14705        -0.154631     -0.110118     -0.077080
      6.96162     26.13776      5.85315        -0.327676      0.274892      0.124275
      5.22818     26.60770      5.82356        -0.075229     -0.142426      0.103960
      5.03605     23.78610      5.74363        -0.051310      0.154107      0.117092
      6.81839     24.00475      5.80026        -0.373007     -0.225969      0.114406
      5.99216     23.00049      7.03643        -0.140201      0.126491     -0.080553
      0.13010     26.11629      8.62193        -0.307717      0.013699      0.050082
      7.68321     23.73204      8.55071        -0.302369      0.048033      0.052770
      6.04481     25.00205     10.24562         0.509439     -0.034253     -0.185526
      5.77234     25.11135      7.28649         0.682658     -0.045209      0.039286
      6.48463     26.15010     11.05423         0.414134     -0.017503      0.197825
      6.31702     23.75300     10.97212         0.416068     -0.072758      0.208216
      6.05586     26.32023      6.49586         0.352133     -0.022217     -0.274038
      5.88999     23.91914      6.43248         0.345633     -0.059709     -0.285400
 -----------------------------------------------------------------------------------
    total drift:                               -0.018699      0.338281     -0.002373


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -880.3596835943 eV

  energy  without entropy=     -880.4062559336  energy(sigma->0) =     -880.37520771
 
 d Force = 0.7001998E+01[-0.269E-01, 0.140E+02]  d Energy = 0.6973756E+01 0.282E-01
 d Force = 0.4457840E+03[ 0.420E+03, 0.471E+03]  d Ewald  = 0.4464018E+03-0.618E+00


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.7131448E+01  (-0.2919754E+03)
 number of electron     596.0000359 magnetization 
 augmentation part       -4.7840762 magnetization 

  free energy =  -0.873228238629E+03  energy without entropy=  -0.873272730575E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1468704E+02  (-0.1568044E+02)
 number of electron     596.0000355 magnetization 
 augmentation part       -4.2457943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6142
  0.6142

  free energy =  -0.887915278863E+03  energy without entropy=  -0.887949449314E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1334698E+01  (-0.2709741E+00)
 number of electron     596.0000355 magnetization 
 augmentation part       -4.2442476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2212
  1.1302  1.3123

  free energy =  -0.886580581250E+03  energy without entropy=  -0.886622436080E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.3930139E+00  (-0.1010704E+01)
 number of electron     596.0000345 magnetization 
 augmentation part       -4.9386508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9654
  1.0947  1.0947  0.7067

  free energy =  -0.886187567367E+03  energy without entropy=  -0.886231130186E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.2110262E+00  (-0.1154428E+00)
 number of electron     596.0000346 magnetization 
 augmentation part       -4.9270451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0591
  1.7825  0.9320  0.7610  0.7610

  free energy =  -0.885976541175E+03  energy without entropy=  -0.886019464139E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4816669E-04  (-0.2838049E-01)
 number of electron     596.0000349 magnetization 
 augmentation part       -4.8168139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1738
  2.0978  1.0085  0.8777  0.9424  0.9424

  free energy =  -0.885976589342E+03  energy without entropy=  -0.886019513422E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   7)  ---------------------------------------



 eigenvalue-minimisations  :  2312
 total energy-change (2. order) : 0.1999707E-01  (-0.1132392E-01)
 number of electron     596.0000350 magnetization 
 augmentation part       -4.7505034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2066
  2.4317  0.9262  0.9262  1.0636  1.0636  0.8280

  free energy =  -0.885956592272E+03  energy without entropy=  -0.885998066373E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2467549E-02  (-0.4302168E-02)
 number of electron     596.0000351 magnetization 
 augmentation part       -4.7027437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2090
  2.4423  0.9449  0.9449  1.2735  1.2735  0.7920  0.7920

  free energy =  -0.885959059821E+03  energy without entropy=  -0.885999810461E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.9490742E-03  (-0.8813332E-03)
 number of electron     596.0000351 magnetization 
 augmentation part       -4.6875268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1899
  2.4893  1.3941  1.3941  0.9520  0.9520  0.8084  0.8084  0.7212

  free energy =  -0.885960008895E+03  energy without entropy=  -0.886000564158E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.5756960E-03  (-0.1662342E-03)
 number of electron     596.0000351 magnetization 
 augmentation part       -4.6863317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2745
  2.6707  1.6544  1.6544  0.9046  0.9046  1.0965  1.0965  0.8257  0.6637

  free energy =  -0.885959433199E+03  energy without entropy=  -0.885999750703E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.8985548E-04  (-0.3570603E-03)
 number of electron     596.0000351 magnetization 
 augmentation part       -4.7011356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1924
  2.6634  1.5863  1.5863  0.9006  0.9006  1.0721  1.0721  0.8101  0.6664  0.6664

  free energy =  -0.885959343344E+03  energy without entropy=  -0.885999162310E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3785275E-04  (-0.3103263E-04)
 number of electron     596.0000351 magnetization 
 augmentation part       -4.7021146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1445
  2.6142  1.8045  0.9088  0.9088  1.1188  1.1188  1.1254  0.7475  0.7475  0.8660
  0.6296

  free energy =  -0.885959381196E+03  energy without entropy=  -0.885998992640E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2711299E-04  (-0.5951791E-05)
 number of electron     596.0000351 magnetization 
 augmentation part       -4.7012613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1890
  2.6679  1.9631  1.3612  1.3612  0.9884  0.9884  0.8961  0.8961  1.0256  0.8582
  0.6049  0.6565

  free energy =  -0.885959408309E+03  energy without entropy=  -0.885998849947E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.3825749E-04  (-0.2023910E-05)
 number of electron     596.0000351 magnetization 
 augmentation part       -4.7014354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1430
  2.6735  2.0077  1.4097  1.4097  1.0473  1.0473  0.8926  0.8926  1.0134  0.8652
  0.6612  0.4697  0.4697

  free energy =  -0.885959446567E+03  energy without entropy=  -0.885998405420E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.7827744E-05  (-0.2526540E-05)
 number of electron     596.0000351 magnetization 
 augmentation part       -4.7014354 magnetization 

  free energy =  -0.885959454395E+03  energy without entropy=  -0.885998200849E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.5359       2 -87.5348       3 -87.5335       4 -87.5329       5 -87.6100
       6 -87.5934       7 -87.5405       8 -87.5545       9 -87.4606      10 -87.4613
      11 -87.4452      12 -87.4433      13 -87.5288      14 -87.5339      15 -87.5202
      16 -87.5299      17 -87.5336      18 -87.5316      19 -87.5337      20 -87.5308
      21 -87.5771      22 -87.5913      23 -87.5531      24 -87.5726      25 -87.4484
      26 -87.4402      27 -87.4431      28 -87.4245      29 -87.5242      30 -87.5302
      31 -87.5227      32 -87.5299      33 -87.5343      34 -87.5328      35 -87.5340
      36 -87.5318      37 -87.5961      38 -87.5955      39 -87.5796      40 -87.5801
      41 -87.4520      42 -87.4430      43 -87.4358      44 -87.4326      45 -87.5255
      46 -87.5312      47 -87.5260      48 -87.5290      49 -87.5347      50 -87.5327
      51 -87.5348      52 -87.5336      53 -87.5864      54 -87.6024      55 -87.5909
      56 -87.6246      57 -87.4483      58 -87.4416      59 -87.4506      60 -87.4414
      61 -87.5242      62 -87.5306      63 -87.5242      64 -87.5350      65 -87.5344
      66 -87.5317      67 -87.5334      68 -87.5327      69 -87.5739      70 -87.5908
      71 -87.5685      72 -87.5902      73 -87.4441      74 -87.4325      75 -87.4450
      76 -87.4400      77 -87.5214      78 -87.5299      79 -87.5222      80 -87.5324
      81 -87.5342      82 -87.5327      83 -87.5360      84 -87.5316      85 -87.5926
      86 -87.5947      87 -87.5837      88 -87.5884      89 -87.4417      90 -87.4393
      91 -87.4533      92 -87.4374      93 -87.5248      94 -87.5264      95 -87.5244
      96 -87.5284      97 -86.5833      98 -74.6043      99 -74.5962     100 -74.6735
     101 -74.6384     102 -74.6941     103 -74.6520     104 -74.7032     105 -74.7369
     106 -74.6950     107 -74.6684     108 -74.7031     109 -74.6667     110 -74.6990
     111 -74.5819     112 -74.6792     113 -74.6250     114 -74.7128     115 -74.6677
     116 -74.7099     117 -74.7056     118 -74.6874     119 -74.6608     120 -74.7147
     121 -74.6794     122 -38.1568     123 -38.2465     124 -38.6474     125 -38.5286
     126 -38.7343     127 -38.5959     128 -38.7312     129 -38.5941     130 -38.7479
     131 -38.6127     132 -38.7764     133 -38.6345     134 -38.4182     135 -38.3189
     136 -38.6450     137 -38.5346     138 -38.7384     139 -38.6316     140 -38.7414
     141 -38.6686     142 -38.7232     143 -38.6287     144 -38.7860     145 -38.6721
     146 -35.1848     147 -34.9892     148 -34.8312     149 -34.8635     150 -35.0122
     151 -35.2741     152 -35.2474     153 -34.9240     154 -35.0031     155 -35.0287
     156 -34.9324     157 -35.2353     158 -33.2619     159 -33.2512     160 -66.2987
     161 -66.4394     162 -52.4578     163 -52.5025     164 -52.5165     165 -52.5257
 
 
 
 E-fermi :   1.6450     XC(G=0):  -6.8574     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7656      2.00000
      2     -19.7528      2.00000
      3     -19.7489      2.00000
      4     -19.7355      2.00000
      5     -19.7344      2.00000
      6     -19.7143      2.00000
      7     -19.2103      2.00000
      8     -19.1977      2.00000
      9     -19.1743      2.00000
     10     -19.1735      2.00000
     11     -19.1728      2.00000
     12     -19.1611      2.00000
     13     -19.1483      2.00000
     14     -19.1358      2.00000
     15     -19.1306      2.00000
     16     -19.1230      2.00000
     17     -19.1099      2.00000
     18     -19.0695      2.00000
     19     -18.6330      2.00000
     20     -18.6118      2.00000
     21     -18.5857      2.00000
     22     -18.5808      2.00000
     23     -18.5178      2.00000
     24     -18.4412      2.00000
     25     -16.1531      2.00000
     26     -15.8670      2.00000
     27     -10.8163      2.00000
     28     -10.7271      2.00000
     29     -10.0730      2.00000
     30      -9.6740      2.00000
     31      -9.6064      2.00000
     32      -9.6057      2.00000
     33      -9.2530      2.00000
     34      -9.2489      2.00000
     35      -9.2329      2.00000
     36      -9.0693      2.00000
     37      -8.9241      2.00000
     38      -8.9137      2.00000
     39      -8.7484      2.00000
     40      -8.5957      2.00000
     41      -8.5835      2.00000
     42      -8.4478      2.00000
     43      -8.2257      2.00000
     44      -8.2240      2.00000
     45      -8.2208      2.00000
     46      -8.2135      2.00000
     47      -8.1789      2.00000
     48      -8.0982      2.00000
     49      -8.0901      2.00000
     50      -7.9502      2.00000
     51      -7.9398      2.00000
     52      -7.9315      2.00000
     53      -7.9240      2.00000
     54      -7.9205      2.00000
     55      -7.9089      2.00000
     56      -7.9077      2.00000
     57      -7.8978      2.00000
     58      -7.8893      2.00000
     59      -7.8831      2.00000
     60      -7.8716      2.00000
     61      -7.8326      2.00000
     62      -7.8129      2.00000
     63      -7.8050      2.00000
     64      -7.7778      2.00000
     65      -7.7318      2.00000
     66      -7.7173      2.00000
     67      -7.6764      2.00000
     68      -7.6689      2.00000
     69      -7.6651      2.00000
     70      -7.5050      2.00000
     71      -7.3539      2.00000
     72      -7.3420      2.00000
     73      -7.3259      2.00000
     74      -7.3117      2.00000
     75      -7.2908      2.00000
     76      -7.2763      2.00000
     77      -7.2718      2.00000
     78      -7.2369      2.00000
     79      -7.2208      2.00000
     80      -7.2059      2.00000
     81      -7.1960      2.00000
     82      -7.1708      2.00000
     83      -6.7761      2.00000
     84      -6.6883      2.00000
     85      -6.6713      2.00000
     86      -6.5617      2.00000
     87      -6.5561      2.00000
     88      -6.5478      2.00000
     89      -6.5445      2.00000
     90      -6.4025      2.00000
     91      -6.2890      2.00000
     92      -5.9548      2.00000
     93      -5.9488      2.00000
     94      -5.9331      2.00000
     95      -5.8722      2.00000
     96      -5.8653      2.00000
     97      -5.8544      2.00000
     98      -5.8471      2.00000
     99      -5.6786      2.00000
    100      -5.6603      2.00000
    101      -5.5712      2.00000
    102      -5.5468      2.00000
    103      -5.3665      2.00000
    104      -5.3643      2.00000
    105      -5.3378      2.00000
    106      -5.3219      2.00000
    107      -5.3197      2.00000
    108      -5.3087      2.00000
    109      -5.2826      2.00000
    110      -5.1537      2.00000
    111      -5.1384      2.00000
    112      -5.1250      2.00000
    113      -5.1010      2.00000
    114      -5.0800      2.00000
    115      -5.0688      2.00000
    116      -4.9958      2.00000
    117      -4.9723      2.00000
    118      -4.9711      2.00000
    119      -4.9672      2.00000
    120      -4.9668      2.00000
    121      -4.9473      2.00000
    122      -4.9383      2.00000
    123      -4.9337      2.00000
    124      -4.9304      2.00000
    125      -4.9230      2.00000
    126      -4.8935      2.00000
    127      -4.8138      2.00000
    128      -4.8118      2.00000
    129      -4.6849      2.00000
    130      -4.6631      2.00000
    131      -4.5787      2.00000
    132      -4.5497      2.00000
    133      -4.5453      2.00000
    134      -4.4683      2.00000
    135      -4.4526      2.00000
    136      -4.3825      2.00000
    137      -4.3473      2.00000
    138      -4.2089      2.00000
    139      -4.2041      2.00000
    140      -4.1625      2.00000
    141      -3.9984      2.00000
    142      -3.9966      2.00000
    143      -3.9958      2.00000
    144      -3.9940      2.00000
    145      -3.7868      2.00000
    146      -3.7788      2.00000
    147      -3.7753      2.00000
    148      -3.6730      2.00000
    149      -3.6724      2.00000
    150      -3.2384      2.00000
    151      -3.2353      2.00000
    152      -3.2325      2.00000
    153      -3.2061      2.00000
    154      -3.1854      2.00000
    155      -3.0168      2.00000
    156      -3.0093      2.00000
    157      -2.9953      2.00000
    158      -2.9932      2.00000
    159      -2.9805      2.00000
    160      -2.9729      2.00000
    161      -2.9579      2.00000
    162      -2.9571      2.00000
    163      -2.9169      2.00000
    164      -2.7245      2.00000
    165      -2.7153      2.00000
    166      -2.7098      2.00000
    167      -2.6991      2.00000
    168      -2.6906      2.00000
    169      -2.6337      2.00000
    170      -2.6326      2.00000
    171      -2.6106      2.00000
    172      -2.6039      2.00000
    173      -2.6016      2.00000
    174      -2.4741      2.00000
    175      -2.4713      2.00000
    176      -2.4510      2.00000
    177      -2.4111      2.00000
    178      -2.3492      2.00000
    179      -2.3424      2.00000
    180      -2.3234      2.00000
    181      -2.3054      2.00000
    182      -2.2919      2.00000
    183      -2.2884      2.00000
    184      -2.1958      2.00000
    185      -2.1384      2.00000
    186      -2.0922      2.00000
    187      -2.0152      2.00000
    188      -1.9910      2.00000
    189      -1.9831      2.00000
    190      -1.9678      2.00000
    191      -1.9633      2.00000
    192      -1.9555      2.00000
    193      -1.9489      2.00000
    194      -1.9444      2.00000
    195      -1.9438      2.00000
    196      -1.9429      2.00000
    197      -1.8111      2.00000
    198      -1.8045      2.00000
    199      -1.8031      2.00000
    200      -1.8004      2.00000
    201      -1.7593      2.00000
    202      -1.7526      2.00000
    203      -1.7199      2.00000
    204      -1.7146      2.00000
    205      -1.7048      2.00000
    206      -1.6970      2.00000
    207      -1.6961      2.00000
    208      -1.6850      2.00000
    209      -1.6727      2.00000
    210      -1.6650      2.00000
    211      -1.6505      2.00000
    212      -1.6070      2.00000
    213      -1.5904      2.00000
    214      -1.5860      2.00000
    215      -1.5796      2.00000
    216      -1.5777      2.00000
    217      -1.5738      2.00000
    218      -1.5733      2.00000
    219      -1.5386      2.00000
    220      -1.2811      2.00000
    221      -1.2790      2.00000
    222      -1.1270      2.00000
    223      -1.1259      2.00000
    224      -1.0920      2.00000
    225      -1.0918      2.00000
    226      -1.0842      2.00000
    227      -1.0210      2.00000
    228      -0.9977      2.00000
    229      -0.9963      2.00000
    230      -0.9939      2.00000
    231      -0.9927      2.00000
    232      -0.9046      2.00000
    233      -0.9041      2.00000
    234      -0.8098      2.00000
    235      -0.8093      2.00000
    236      -0.7716      2.00000
    237      -0.7411      2.00000
    238      -0.7354      2.00000
    239      -0.7338      2.00000
    240      -0.7310      2.00000
    241      -0.7297      2.00000
    242      -0.7263      2.00000
    243      -0.6678      2.00000
    244      -0.6676      2.00000
    245      -0.6098      2.00000
    246      -0.4516      2.00000
    247      -0.3883      2.00000
    248      -0.3879      2.00000
    249      -0.3409      2.00000
    250      -0.2849      2.00000
    251      -0.2842      2.00000
    252      -0.2833      2.00000
    253      -0.2826      2.00000
    254      -0.2590      2.00000
    255      -0.2439      2.00000
    256      -0.1730      2.00000
    257      -0.1719      2.00000
    258      -0.1229      2.00000
    259      -0.1225      2.00000
    260      -0.0443      2.00000
    261      -0.0436      2.00000
    262      -0.0260      2.00000
    263      -0.0249      2.00000
    264      -0.0106      2.00000
    265      -0.0094      2.00000
    266       0.0404      2.00000
    267       0.0630      2.00000
    268       0.0695      2.00000
    269       0.1649      2.00000
    270       0.2424      2.00000
    271       0.2438      2.00000
    272       0.2539      2.00000
    273       0.2553      2.00000
    274       0.3192      2.00000
    275       0.3204      2.00000
    276       0.4755      2.00000
    277       0.4762      2.00000
    278       0.5020      2.00000
    279       0.5035      2.00000
    280       0.5624      2.00000
    281       0.5627      2.00000
    282       0.5763      2.00000
    283       0.6264      2.00000
    284       0.6376      2.00000
    285       0.6558      2.00000
    286       0.6656      2.00000
    287       0.7456      2.00000
    288       0.9405      2.00001
    289       1.0202      2.00009
    290       1.0476      2.00020
    291       1.0497      2.00021
    292       1.1145      2.00114
    293       1.1184      2.00125
    294       1.2753      2.02527
    295       1.3165      2.04221
    296       1.4302      2.06240
    297       1.5122      1.89362
    298       1.5144      1.88509
    299       2.3922     -0.00000
    300       2.4534     -0.00000
    301       2.4716     -0.00000
    302       2.4761     -0.00000
    303       2.6572     -0.00000
    304       2.6595     -0.00000
    305       2.7438     -0.00000
    306       2.7475     -0.00000
    307       2.7535     -0.00000
    308       2.8945     -0.00000
    309       2.9030     -0.00000
    310       3.0119     -0.00000
    311       3.1670     -0.00000
    312       3.2666     -0.00000
    313       3.2724     -0.00000
    314       3.3482     -0.00000
    315       3.3527     -0.00000
    316       3.3844     -0.00000
    317       3.3890     -0.00000
    318       3.4659     -0.00000
    319       3.4796     -0.00000
    320       3.4852     -0.00000
    321       3.4897     -0.00000
    322       3.5300     -0.00000
    323       3.5315     -0.00000
    324       3.5409     -0.00000
    325       3.5555     -0.00000
    326       3.5606     -0.00000
    327       3.6573     -0.00000
    328       3.6602     -0.00000
    329       3.6663     -0.00000
    330       3.6675     -0.00000
    331       3.6934     -0.00000
    332       3.6946     -0.00000
    333       3.6952     -0.00000
    334       3.6959     -0.00000
    335       3.7305     -0.00000
    336       3.7355     -0.00000
    337       3.7677     -0.00000
    338       3.7715     -0.00000
    339       3.8524     -0.00000
    340       3.8567     -0.00000
    341       3.8807     -0.00000
    342       3.8833     -0.00000
    343       3.9450     -0.00000
    344       3.9651     -0.00000
    345       4.0780     -0.00000
    346       4.0937     -0.00000
    347       4.1277     -0.00000
    348       4.1303     -0.00000
    349       4.1606     -0.00000
    350       4.1668     -0.00000
    351       4.1758     -0.00000
    352       4.1789     -0.00000
    353       4.2212     -0.00000
    354       4.3373     -0.00000
    355       4.4486     -0.00000
    356       4.5155     -0.00000
    357       4.6209     -0.00000
    358       4.6624     -0.00000
    359       4.6642     -0.00000
    360       4.6681     -0.00000
    361       4.6685     -0.00000
    362       4.7034     -0.00000
    363       4.7063     -0.00000
    364       4.7265     -0.00000
    365       4.7417     -0.00000
    366       4.8252     -0.00000
    367       4.8287     -0.00000
    368       4.8754     -0.00000
    369       4.9593     -0.00000
    370       4.9631     -0.00000
    371       4.9652     -0.00000
    372       4.9669     -0.00000
    373       5.0001     -0.00000
    374       5.0131     -0.00000
    375       5.0179     -0.00000
    376       5.0325     -0.00000
    377       5.0407     -0.00000
    378       5.0530     -0.00000
    379       5.0560     -0.00000
    380       5.0986     -0.00000
    381       5.1397     -0.00000
    382       5.1619     -0.00000
    383       5.1924     -0.00000
    384       5.1956     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6056      2.00000
      2     -19.6013      2.00000
      3     -19.5933      2.00000
      4     -19.5855      2.00000
      5     -19.5811      2.00000
      6     -19.5758      2.00000
      7     -19.5754      2.00000
      8     -19.5739      2.00000
      9     -19.5554      2.00000
     10     -19.5541      2.00000
     11     -19.5413      2.00000
     12     -19.4764      2.00000
     13     -18.8021      2.00000
     14     -18.7841      2.00000
     15     -18.7807      2.00000
     16     -18.7747      2.00000
     17     -18.7675      2.00000
     18     -18.7641      2.00000
     19     -18.7639      2.00000
     20     -18.7333      2.00000
     21     -18.7306      2.00000
     22     -18.7263      2.00000
     23     -18.6323      2.00000
     24     -18.5426      2.00000
     25     -16.1531      2.00000
     26     -15.8670      2.00000
     27     -10.8161      2.00000
     28     -10.7271      2.00000
     29      -9.5443      2.00000
     30      -9.5423      2.00000
     31      -9.1627      2.00000
     32      -9.1541      2.00000
     33      -9.1043      2.00000
     34      -9.1032      2.00000
     35      -9.1014      2.00000
     36      -9.1007      2.00000
     37      -9.0692      2.00000
     38      -8.7826      2.00000
     39      -8.7783      2.00000
     40      -8.7738      2.00000
     41      -8.7713      2.00000
     42      -8.7635      2.00000
     43      -8.7496      2.00000
     44      -8.5216      2.00000
     45      -8.5137      2.00000
     46      -8.5016      2.00000
     47      -8.4809      2.00000
     48      -8.4457      2.00000
     49      -8.3415      2.00000
     50      -8.3173      2.00000
     51      -8.2146      2.00000
     52      -8.2076      2.00000
     53      -8.1958      2.00000
     54      -8.1708      2.00000
     55      -7.8342      2.00000
     56      -7.8333      2.00000
     57      -7.8306      2.00000
     58      -7.8303      2.00000
     59      -7.8218      2.00000
     60      -7.8170      2.00000
     61      -7.8046      2.00000
     62      -7.7957      2.00000
     63      -7.7799      2.00000
     64      -7.7557      2.00000
     65      -7.5608      2.00000
     66      -7.5524      2.00000
     67      -7.5415      2.00000
     68      -7.5176      2.00000
     69      -7.5113      2.00000
     70      -7.5044      2.00000
     71      -7.4952      2.00000
     72      -7.4839      2.00000
     73      -7.4726      2.00000
     74      -7.4486      2.00000
     75      -7.4126      2.00000
     76      -7.3815      2.00000
     77      -7.3255      2.00000
     78      -7.3175      2.00000
     79      -7.2957      2.00000
     80      -7.2537      2.00000
     81      -7.2372      2.00000
     82      -7.2303      2.00000
     83      -7.2107      2.00000
     84      -7.1685      2.00000
     85      -7.0718      2.00000
     86      -7.0573      2.00000
     87      -6.4030      2.00000
     88      -6.3698      2.00000
     89      -6.3685      2.00000
     90      -6.2971      2.00000
     91      -6.2882      2.00000
     92      -5.8049      2.00000
     93      -5.8019      2.00000
     94      -5.7422      2.00000
     95      -5.7397      2.00000
     96      -5.7121      2.00000
     97      -5.7077      2.00000
     98      -5.6950      2.00000
     99      -5.6742      2.00000
    100      -5.6216      2.00000
    101      -5.6169      2.00000
    102      -5.6013      2.00000
    103      -5.5756      2.00000
    104      -5.2122      2.00000
    105      -5.2090      2.00000
    106      -5.1927      2.00000
    107      -5.1874      2.00000
    108      -5.1406      2.00000
    109      -5.1306      2.00000
    110      -4.9966      2.00000
    111      -4.8257      2.00000
    112      -4.8202      2.00000
    113      -4.8178      2.00000
    114      -4.8165      2.00000
    115      -4.7127      2.00000
    116      -4.7096      2.00000
    117      -4.7093      2.00000
    118      -4.7062      2.00000
    119      -4.6636      2.00000
    120      -4.6182      2.00000
    121      -4.5996      2.00000
    122      -4.5804      2.00000
    123      -4.5284      2.00000
    124      -4.5080      2.00000
    125      -4.5011      2.00000
    126      -4.4985      2.00000
    127      -4.4809      2.00000
    128      -4.4763      2.00000
    129      -4.4716      2.00000
    130      -4.4715      2.00000
    131      -4.3825      2.00000
    132      -4.3579      2.00000
    133      -4.3560      2.00000
    134      -4.3531      2.00000
    135      -4.3514      2.00000
    136      -4.3453      2.00000
    137      -4.2399      2.00000
    138      -4.2244      2.00000
    139      -4.0965      2.00000
    140      -4.0953      2.00000
    141      -4.0866      2.00000
    142      -4.0849      2.00000
    143      -3.6565      2.00000
    144      -3.6435      2.00000
    145      -3.4963      2.00000
    146      -3.4935      2.00000
    147      -3.4859      2.00000
    148      -3.4839      2.00000
    149      -3.2182      2.00000
    150      -3.1992      2.00000
    151      -3.1967      2.00000
    152      -3.1770      2.00000
    153      -3.0623      2.00000
    154      -3.0581      2.00000
    155      -3.0489      2.00000
    156      -3.0440      2.00000
    157      -2.9768      2.00000
    158      -2.9723      2.00000
    159      -2.9599      2.00000
    160      -2.9536      2.00000
    161      -2.9146      2.00000
    162      -2.8475      2.00000
    163      -2.8467      2.00000
    164      -2.8454      2.00000
    165      -2.8434      2.00000
    166      -2.7182      2.00000
    167      -2.7014      2.00000
    168      -2.6862      2.00000
    169      -2.6030      2.00000
    170      -2.4742      2.00000
    171      -2.4738      2.00000
    172      -2.3073      2.00000
    173      -2.3050      2.00000
    174      -2.2999      2.00000
    175      -2.2964      2.00000
    176      -2.2600      2.00000
    177      -2.2564      2.00000
    178      -2.2457      2.00000
    179      -2.2408      2.00000
    180      -2.2274      2.00000
    181      -2.1758      2.00000
    182      -2.1626      2.00000
    183      -2.1533      2.00000
    184      -2.1417      2.00000
    185      -2.1365      2.00000
    186      -2.1330      2.00000
    187      -2.1050      2.00000
    188      -2.0915      2.00000
    189      -2.0897      2.00000
    190      -2.0817      2.00000
    191      -2.0762      2.00000
    192      -2.0207      2.00000
    193      -2.0177      2.00000
    194      -2.0138      2.00000
    195      -2.0116      2.00000
    196      -1.9923      2.00000
    197      -1.9747      2.00000
    198      -1.9651      2.00000
    199      -1.9569      2.00000
    200      -1.9506      2.00000
    201      -1.9259      2.00000
    202      -1.9233      2.00000
    203      -1.9184      2.00000
    204      -1.9149      2.00000
    205      -1.9084      2.00000
    206      -1.8967      2.00000
    207      -1.8504      2.00000
    208      -1.8274      2.00000
    209      -1.8249      2.00000
    210      -1.8118      2.00000
    211      -1.7669      2.00000
    212      -1.7638      2.00000
    213      -1.6955      2.00000
    214      -1.6899      2.00000
    215      -1.6840      2.00000
    216      -1.6757      2.00000
    217      -1.6140      2.00000
    218      -1.6126      2.00000
    219      -1.6097      2.00000
    220      -1.6038      2.00000
    221      -1.5390      2.00000
    222      -1.5105      2.00000
    223      -1.4996      2.00000
    224      -1.4801      2.00000
    225      -1.4737      2.00000
    226      -1.4433      2.00000
    227      -1.4404      2.00000
    228      -1.4357      2.00000
    229      -1.4333      2.00000
    230      -1.2526      2.00000
    231      -1.2502      2.00000
    232      -1.2432      2.00000
    233      -1.2411      2.00000
    234      -1.1911      2.00000
    235      -1.1889      2.00000
    236      -1.0639      2.00000
    237      -1.0609      2.00000
    238      -1.0527      2.00000
    239      -1.0498      2.00000
    240      -1.0391      2.00000
    241      -1.0357      2.00000
    242      -0.9653      2.00000
    243      -0.9597      2.00000
    244      -0.9538      2.00000
    245      -0.9497      2.00000
    246      -0.8864      2.00000
    247      -0.8696      2.00000
    248      -0.8567      2.00000
    249      -0.8436      2.00000
    250      -0.7916      2.00000
    251      -0.7864      2.00000
    252      -0.4867      2.00000
    253      -0.4739      2.00000
    254      -0.4505      2.00000
    255      -0.4192      2.00000
    256      -0.4190      2.00000
    257      -0.4185      2.00000
    258      -0.4183      2.00000
    259      -0.3770      2.00000
    260      -0.3747      2.00000
    261      -0.3738      2.00000
    262      -0.3736      2.00000
    263      -0.3415      2.00000
    264      -0.3383      2.00000
    265      -0.3352      2.00000
    266      -0.3348      2.00000
    267      -0.1525      2.00000
    268      -0.1497      2.00000
    269      -0.0757      2.00000
    270      -0.0734      2.00000
    271      -0.0662      2.00000
    272      -0.0637      2.00000
    273      -0.0118      2.00000
    274      -0.0023      2.00000
    275       0.1972      2.00000
    276       0.1992      2.00000
    277       0.2063      2.00000
    278       0.2079      2.00000
    279       0.4213      2.00000
    280       0.4317      2.00000
    281       0.4371      2.00000
    282       0.4493      2.00000
    283       0.6203      2.00000
    284       0.6232      2.00000
    285       0.6273      2.00000
    286       0.6326      2.00000
    287       0.6828      2.00000
    288       0.6880      2.00000
    289       0.7406      2.00000
    290       0.7456      2.00000
    291       0.7506      2.00000
    292       0.7553      2.00000
    293       0.9615      2.00001
    294       0.9638      2.00002
    295       0.9700      2.00002
    296       0.9775      2.00002
    297       1.2825      2.02788
    298       1.4331      2.06055
    299       2.6888     -0.00000
    300       2.6988     -0.00000
    301       3.0079     -0.00000
    302       3.0107     -0.00000
    303       3.2207     -0.00000
    304       3.2242     -0.00000
    305       3.2985     -0.00000
    306       3.3100     -0.00000
    307       3.3145     -0.00000
    308       3.3193     -0.00000
    309       3.3332     -0.00000
    310       3.3489     -0.00000
    311       3.4561     -0.00000
    312       3.4612     -0.00000
    313       3.4640     -0.00000
    314       3.4654     -0.00000
    315       3.6642     -0.00000
    316       3.6678     -0.00000
    317       3.6703     -0.00000
    318       3.6707     -0.00000
    319       3.7206     -0.00000
    320       3.7221     -0.00000
    321       3.7228     -0.00000
    322       3.7244     -0.00000
    323       3.8715     -0.00000
    324       3.8755     -0.00000
    325       3.9406     -0.00000
    326       3.9566     -0.00000
    327       3.9660     -0.00000
    328       3.9702     -0.00000
    329       4.0621     -0.00000
    330       4.0673     -0.00000
    331       4.0724     -0.00000
    332       4.0779     -0.00000
    333       4.1363     -0.00000
    334       4.1482     -0.00000
    335       4.3240     -0.00000
    336       4.3326     -0.00000
    337       4.3402     -0.00000
    338       4.3465     -0.00000
    339       4.4662     -0.00000
    340       4.4670     -0.00000
    341       4.5143     -0.00000
    342       4.5185     -0.00000
    343       4.5214     -0.00000
    344       4.5231     -0.00000
    345       4.6229     -0.00000
    346       4.6244     -0.00000
    347       4.6253     -0.00000
    348       4.6268     -0.00000
    349       4.7653     -0.00000
    350       4.7758     -0.00000
    351       4.7795     -0.00000
    352       4.7818     -0.00000
    353       4.7823     -0.00000
    354       4.7843     -0.00000
    355       4.7867     -0.00000
    356       4.7875     -0.00000
    357       5.1325     -0.00000
    358       5.1347     -0.00000
    359       5.1358     -0.00000
    360       5.1375     -0.00000
    361       5.1462     -0.00000
    362       5.1494     -0.00000
    363       5.1495     -0.00000
    364       5.1512     -0.00000
    365       5.1532     -0.00000
    366       5.1541     -0.00000
    367       5.1972     -0.00000
    368       5.1998     -0.00000
    369       5.2817     -0.00000
    370       5.2855     -0.00000
    371       5.2898     -0.00000
    372       5.2934     -0.00000
    373       5.3452     -0.00000
    374       5.3480     -0.00000
    375       5.4111     -0.00000
    376       5.4123     -0.00000
    377       5.4135     -0.00000
    378       5.4178     -0.00000
    379       5.7238     -0.00000
    380       5.7240     -0.00000
    381       5.7266     -0.00000
    382       5.7277     -0.00000
    383       5.7320     -0.00000
    384       5.7495     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.918  26.397  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.397  36.837  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.254   0.000   0.000   7.930   0.000   0.000
  0.000   0.000   0.000   4.254  -0.000   0.000   7.930  -0.000
  0.000   0.000   0.000  -0.000   4.253   0.000  -0.000   7.929
 -0.000  -0.000   7.930   0.000   0.000  14.794   0.000   0.000
  0.000   0.000   0.000   7.930  -0.000   0.000  14.794  -0.000
  0.000   0.000   0.000  -0.000   7.929   0.000  -0.000  14.793
 total augmentation occupancy for first ion, spin component:           1
  5.520  -2.059   0.002  -0.001  -0.000  -0.001   0.001   0.000
 -2.059   0.882   0.001  -0.004   0.000   0.000  -0.000  -0.000
  0.002   0.001   2.890  -0.003  -0.000  -0.647   0.001   0.000
 -0.001  -0.004  -0.003   2.893   0.000   0.001  -0.647  -0.000
 -0.000   0.000  -0.000   0.000   2.933   0.000  -0.000  -0.653
 -0.001   0.000  -0.647   0.001   0.000   0.153  -0.000   0.000
  0.001  -0.000   0.001  -0.647  -0.000  -0.000   0.153   0.000
  0.000  -0.000   0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   19603.68655-24771.83387 14292.06523    51.82542    27.56054   125.97050
  Hartree 25937.77098-17569.90964 22606.63174    36.79201    12.69765    83.42788
  E(xc)   -2180.26596 -2176.77035 -2183.55079     0.04762    -0.03763     0.16284
  Local  -52886.44097 35070.06597-44553.10048   -88.38228   -41.14218  -204.40710
  n-local  3030.84697  2999.29869  2937.74347     0.58904     1.38560     0.58253
  augment  -410.77617  -400.43634  -376.92915     0.05711    -0.06285    -0.17503
  Kinetic  6715.94115  6549.38195  7035.64791    -1.00154    -0.76189    -4.94227
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       73.1135600    -37.8525709     20.8589447     -0.0726159     -0.3607620      0.6193480
  in kB       32.4307169    -16.7901277      9.2523265     -0.0322100     -0.1600219      0.2747220
  external PRESSURE =       8.2976386 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.413E-02 0.270E+02 0.153E+01   0.585E-02 -.270E+02 -.158E+01   -.456E-02 -.717E-01 0.100E+00   -.301E-06 0.332E-03 -.263E-03
   -.871E-02 -.170E+02 0.172E+01   0.113E-01 0.169E+02 -.167E+01   -.467E-02 0.795E-01 -.102E+00   0.708E-05 -.553E-03 0.326E-03
   0.108E-01 0.270E+02 0.161E+01   -.791E-02 -.269E+02 -.155E+01   -.452E-02 -.854E-01 -.116E+00   0.159E-04 0.256E-03 -.638E-04
   0.163E-01 -.173E+02 0.688E+00   -.140E-01 0.173E+02 -.743E+00   -.470E-02 0.791E-01 0.106E+00   0.710E-05 -.535E-03 0.256E-04
   -.234E+01 -.643E+02 0.550E+02   0.187E+01 0.645E+02 -.490E+02   0.539E+00 -.185E+01 -.685E+01   -.325E-03 0.134E-01 0.105E-02
   -.161E+01 0.802E+02 -.308E+02   0.135E+01 -.806E+02 0.251E+02   0.631E-01 0.185E+01 0.652E+01   0.241E-03 -.108E-01 0.188E-03
   -.190E+01 -.562E+02 -.165E+02   0.143E+01 0.570E+02 0.110E+02   0.431E+00 -.279E+01 0.625E+01   0.424E-03 0.130E-01 0.106E-04
   -.197E+01 0.814E+02 0.351E+02   0.147E+01 -.820E+02 -.295E+02   0.625E+00 0.237E+01 -.639E+01   0.112E-03 -.113E-01 0.375E-03
   0.517E-01 0.116E+03 0.270E+01   -.242E-01 -.116E+03 -.227E+01   -.581E-01 -.529E+00 -.960E+00   0.917E-05 -.138E-02 0.516E-03
   -.228E+00 -.110E+03 0.641E+01   0.212E+00 0.110E+03 -.693E+01   -.419E-01 0.682E+00 0.108E+01   -.339E-04 0.236E-02 0.468E-03
   0.402E-01 0.114E+03 0.507E+01   -.521E-01 -.114E+03 -.544E+01   -.185E-01 -.456E+00 0.890E+00   0.864E-04 -.180E-02 0.589E-03
   0.160E+00 -.111E+03 0.146E+01   -.167E+00 0.111E+03 -.106E+01   -.237E-01 0.500E+00 -.914E+00   0.499E-04 0.215E-02 -.248E-04
   -.631E-01 -.596E+02 0.507E+01   0.756E-01 0.594E+02 -.473E+01   -.201E-01 0.545E+00 -.325E+00   -.955E-05 -.447E-03 0.146E-03
   -.805E-03 0.707E+02 0.344E+00   0.152E-01 -.705E+02 -.664E+00   -.190E-01 -.514E+00 0.309E+00   0.184E-04 0.916E-03 0.245E-03
   0.643E-01 -.576E+02 0.225E+01   -.507E-01 0.574E+02 -.254E+01   -.197E-01 0.459E+00 0.268E+00   0.112E-04 -.167E-03 0.353E-03
   0.352E-01 0.710E+02 0.207E+01   -.192E-01 -.708E+02 -.177E+01   -.210E-01 -.489E+00 -.289E+00   0.129E-04 0.924E-03 0.109E-03
   -.794E-02 0.270E+02 -.764E+00   0.832E-02 -.269E+02 0.711E+00   -.304E-02 -.856E-01 0.103E+00   -.128E-06 0.131E-03 -.497E-03
   -.145E-01 -.149E+02 0.330E+00   0.189E-01 0.148E+02 -.274E+00   -.551E-02 0.754E-01 -.104E+00   -.255E-05 0.115E-03 -.773E-04
   0.744E-03 0.270E+02 -.122E+01   -.159E-02 -.270E+02 0.128E+01   -.234E-02 -.882E-01 -.105E+00   0.178E-04 0.139E-03 0.881E-04
   0.938E-02 -.151E+02 0.113E+01   -.943E-02 0.151E+02 -.119E+01   -.339E-02 0.713E-01 0.109E+00   0.121E-04 -.105E-03 -.463E-03
   -.394E+01 -.487E+02 0.273E+02   0.342E+01 0.489E+02 -.216E+02   0.489E+00 -.195E+01 -.653E+01   0.592E-04 0.708E-02 -.929E-03
   -.268E+01 0.662E+02 -.324E+02   0.223E+01 -.664E+02 0.267E+02   0.329E+00 0.176E+01 0.645E+01   0.595E-04 -.994E-02 -.562E-03
   -.303E+01 -.545E+02 -.437E+02   0.252E+01 0.551E+02 0.381E+02   0.454E+00 -.245E+01 0.632E+01   0.522E-03 0.724E-02 -.795E-03
   -.231E+01 0.675E+02 0.372E+02   0.178E+01 -.680E+02 -.316E+02   0.531E+00 0.224E+01 -.637E+01   0.414E-03 -.110E-01 0.484E-03
   -.101E+00 0.112E+03 -.300E+01   0.110E+00 -.112E+03 0.341E+01   -.513E-01 -.501E+00 -.928E+00   0.166E-04 -.231E-02 -.156E-03
   -.476E+00 -.972E+02 0.171E+01   0.485E+00 0.971E+02 -.215E+01   -.560E-01 0.533E+00 0.949E+00   -.372E-04 0.226E-02 -.472E-04
   -.666E-01 0.113E+03 -.210E+01   0.560E-01 -.113E+03 0.170E+01   -.314E-01 -.479E+00 0.903E+00   0.861E-04 -.225E-02 -.275E-03
   0.239E-01 -.984E+02 0.306E+01   -.147E-01 0.984E+02 -.267E+01   -.374E-01 0.447E+00 -.881E+00   0.967E-04 0.264E-02 0.284E-03
   -.917E-01 -.560E+02 -.173E+00   0.972E-01 0.558E+02 0.487E+00   -.157E-01 0.500E+00 -.298E+00   0.103E-04 0.508E-03 -.177E-03
   -.251E-01 0.684E+02 -.106E+01   0.346E-01 -.682E+02 0.753E+00   -.156E-01 -.502E+00 0.299E+00   0.268E-05 -.110E-03 -.976E-04
   -.195E-02 -.570E+02 -.410E+01   0.146E-01 0.568E+02 0.380E+01   -.191E-01 0.479E+00 0.291E+00   0.283E-04 0.473E-03 -.885E-04
   0.147E-01 0.687E+02 0.253E+01   -.288E-02 -.684E+02 -.222E+01   -.182E-01 -.495E+00 -.293E+00   0.254E-04 0.172E-03 -.206E-03
   -.453E-03 0.271E+02 -.104E+01   0.382E-02 -.270E+02 0.989E+00   -.512E-02 -.830E-01 0.116E+00   0.245E-05 0.271E-03 0.195E-03
   -.829E-02 -.166E+02 -.179E+01   0.103E-01 0.165E+02 0.184E+01   -.344E-02 0.797E-01 -.104E+00   0.602E-05 0.461E-04 0.351E-03
   0.102E-01 0.271E+02 -.748E-01   -.889E-02 -.270E+02 0.130E+00   -.386E-02 -.741E-01 -.111E+00   0.136E-04 0.311E-03 0.545E-03
   0.107E-02 -.160E+02 -.213E+01   -.112E-02 0.159E+02 0.207E+01   -.287E-02 0.711E-01 0.115E+00   0.824E-05 0.248E-03 -.155E-03
   -.232E+01 -.762E+02 0.243E+02   0.179E+01 0.763E+02 -.186E+02   0.470E+00 -.182E+01 -.647E+01   0.151E-03 0.994E-02 0.900E-03
   -.225E+01 0.789E+02 -.407E+02   0.176E+01 -.790E+02 0.350E+02   0.377E+00 0.175E+01 0.644E+01   0.279E-03 -.908E-02 -.746E-03
   -.208E+01 -.777E+02 -.347E+02   0.156E+01 0.781E+02 0.291E+02   0.465E+00 -.226E+01 0.634E+01   0.295E-03 0.114E-01 0.372E-03
   -.251E+01 0.746E+02 0.238E+02   0.198E+01 -.751E+02 -.182E+02   0.510E+00 0.218E+01 -.636E+01   0.299E-03 -.917E-02 -.304E-03
   -.355E-01 0.118E+03 -.320E+01   0.541E-01 -.118E+03 0.360E+01   -.507E-01 -.484E+00 -.912E+00   0.673E-04 -.148E-02 -.451E-03
   -.218E+00 -.107E+03 -.581E+01   0.221E+00 0.107E+03 0.537E+01   -.512E-01 0.523E+00 0.963E+00   0.424E-04 0.180E-02 -.319E-03
   0.983E-01 0.118E+03 0.110E+01   -.677E-01 -.118E+03 -.146E+01   -.702E-01 -.403E+00 0.851E+00   0.236E-04 -.129E-02 -.197E-03
   -.103E+00 -.104E+03 -.831E+01   0.965E-01 0.104E+03 0.870E+01   -.351E-01 0.466E+00 -.902E+00   0.785E-04 0.177E-02 -.341E-03
   -.376E-01 -.615E+02 -.956E+00   0.434E-01 0.613E+02 0.127E+01   -.145E-01 0.493E+00 -.286E+00   0.169E-04 -.124E-03 -.257E-03
   -.103E-01 0.705E+02 -.321E+01   0.164E-01 -.703E+02 0.289E+01   -.147E-01 -.509E+00 0.305E+00   0.142E-04 0.124E-03 0.781E-04
   0.314E-01 -.621E+02 -.173E+01   -.206E-01 0.619E+02 0.142E+01   -.192E-01 0.496E+00 0.284E+00   0.914E-05 -.382E-03 0.827E-05
   0.101E-01 0.697E+02 -.898E+00   0.707E-02 -.695E+02 0.121E+01   -.230E-01 -.498E+00 -.278E+00   0.123E-04 -.199E-03 -.165E-03
   0.718E-02 0.270E+02 0.153E+01   -.581E-02 -.269E+02 -.158E+01   -.321E-02 -.728E-01 0.103E+00   -.378E-05 0.315E-03 -.262E-03
   0.142E-01 -.169E+02 0.174E+01   -.110E-01 0.169E+02 -.168E+01   -.457E-02 0.717E-01 -.106E+00   -.572E-05 -.561E-03 0.320E-03
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   0.289E+01 -.395E+02 -.129E+03   -.220E+01 0.363E+02 0.131E+03   -.360E+00 0.210E+01 -.183E+01   -.270E-02 -.282E-02 -.107E-01
   0.453E+01 -.104E+03 0.127E+03   -.397E+01 0.107E+03 -.129E+03   -.246E+00 -.232E+01 0.193E+01   -.598E-02 -.223E-01 -.475E-03
   0.235E+02 -.293E+02 0.132E+03   -.234E+02 0.260E+02 -.135E+03   0.715E-01 0.226E+01 0.190E+01   -.280E-02 0.251E-01 0.261E-04
 -----------------------------------------------------------------------------------------------
   0.540E+03 0.739E+00 0.302E+01   -.163E-12 0.156E-11 -.568E-12   -.540E+03 -.730E+00 -.286E+01   0.175E-01 0.250E-01 -.138E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.003141     -0.010201      0.052421
      0.00000     12.39458      3.05075        -0.002344      0.025106     -0.055387
      1.93346     10.46111      5.78509        -0.001901     -0.021942     -0.052343
      1.93346     12.39458      1.68358        -0.002723      0.025346      0.050752
     -0.01270     18.29514      4.53649         0.062374     -1.650210     -0.845982
      0.00631      4.58914      2.93108        -0.195799      1.432852      0.827177
      1.93210     18.29608      5.69286        -0.040335     -1.982011      0.792666
      1.93422      4.56629      1.77129         0.122446      1.830375     -0.865247
     -0.00141      6.56673      4.44526        -0.030953     -0.434516     -0.536492
     -0.00208     16.28983      3.02296        -0.057716      0.502789      0.563072
      1.93235      6.56702      5.76215        -0.030685     -0.456785      0.511869
      1.93188     16.28825      1.70594        -0.031415      0.471051     -0.510530
      0.00000     14.32804      4.41792        -0.007917      0.307487      0.011898
      0.00000      8.52765      3.05075        -0.004899     -0.280180     -0.011073
      1.93346     14.32804      5.78509        -0.006398      0.276222     -0.021003
      1.93346      8.52765      1.68358        -0.005314     -0.273202      0.018096
      0.00000     10.46111      9.88659        -0.002962     -0.021367      0.049231
      0.00000     12.39458      8.51942        -0.001432      0.023367     -0.047858
      1.93346     10.46111     11.25376        -0.003465     -0.025018     -0.046120
      1.93346     12.39458      7.15225        -0.003730      0.024935      0.048559
     -0.00827     18.29043      9.98952        -0.027541     -1.671325     -0.784869
     -0.00187      4.57581      8.41529        -0.124401      1.524018      0.801757
      1.92859     18.29347     11.16001        -0.063189     -1.858189      0.729731
      1.92929      4.56555      7.24523         0.001690      1.760932     -0.790525
     -0.00169      6.56692      9.91070        -0.042759     -0.447675     -0.513624
     -0.00172     16.28886      8.49457        -0.046941      0.470307      0.508063
      1.93172      6.56699     11.23141        -0.042226     -0.458819      0.502113
      1.93185     16.28797      7.17392        -0.028342      0.464152     -0.499281
      0.00000     14.32804      9.88659        -0.010443      0.287263      0.015459
      0.00000      8.52765      8.51942        -0.006361     -0.282121     -0.009929
      1.93346     14.32804     11.25376        -0.006721      0.277303     -0.014297
      1.93346      8.52765      7.15225        -0.006614     -0.269038      0.019077
      0.00000     10.46111     15.35526        -0.002055     -0.022226      0.060425
      0.00000     12.39458     13.98809        -0.001765      0.026208     -0.053776
      1.93346     10.46111      0.31642        -0.002891     -0.013656     -0.055579
      1.93346     12.39458     12.62092        -0.003216      0.022045      0.055818
     -0.00730     18.28819     15.45510        -0.054655     -1.632691     -0.788985
     -0.00336      4.57367     13.88721        -0.108367      1.551401      0.802883
      1.92781     18.29224      0.22104        -0.051075     -1.798459      0.747602
      1.92836      4.56535     12.71541        -0.019619      1.733940     -0.771795
     -0.00122      6.56673     15.37983        -0.032396     -0.443719     -0.512995
     -0.00181     16.28873     13.96389        -0.048493      0.449921      0.517642
      1.93332      6.56699      0.29393        -0.039868     -0.451701      0.486320
      1.93148     16.28807     12.64386        -0.041328      0.465993     -0.510095
      0.00000     14.32804     15.35526        -0.008990      0.284139      0.027984
      0.00000      8.52765     13.98809        -0.008879     -0.274725     -0.016583
      1.93346     14.32804      0.31642        -0.008691      0.282594     -0.030815
      1.93346      8.52765     12.62092        -0.006156     -0.281273      0.032834
      3.86693     10.46111      4.41792        -0.002154     -0.010794      0.049703
      3.86693     12.39458      3.05075        -0.001645      0.024794     -0.050632
      5.80039     10.46111      5.78509        -0.001667     -0.020465     -0.055507
      5.80039     12.39458      1.68358        -0.002915      0.024832      0.052999
      3.85969     18.28944      4.51658        -0.062069     -1.718723     -0.833407
      3.86175      4.57256      2.95182        -0.093429      1.601913      0.838936
      5.78972     18.28843      5.69053        -0.186232     -1.689629      0.862338
      5.78923      4.58022      1.77739        -0.035013      1.452430     -0.835802
      3.86559      6.56734      4.44121        -0.049566     -0.452211     -0.504692
      3.86555     16.28877      3.02754        -0.055240      0.465633      0.507103
      5.79790      6.56743      5.76191        -0.058053     -0.463101      0.506227
      5.79764     16.28798      1.70597        -0.052144      0.463963     -0.516966
      3.86693     14.32804      4.41792        -0.007943      0.288398      0.014758
      3.86693      8.52765      3.05075        -0.007285     -0.271548     -0.020040
      5.80039     14.32804      5.78509        -0.007927      0.279411     -0.025098
      5.80039      8.52765      1.68358        -0.007890     -0.272153      0.024534
      3.86693     10.46111      9.88659        -0.001875     -0.022328      0.048688
      3.86693     12.39458      8.51942        -0.002342      0.024213     -0.046368
      5.80039     10.46111     11.25376        -0.000189     -0.025084     -0.046952
      5.80039     12.39458      7.15225        -0.001951      0.024932      0.053586
      3.86023     18.28873      9.98413        -0.067357     -1.686454     -0.772507
      3.86230      4.57156      8.42087        -0.099912      1.597069      0.789299
      5.79303     18.29082     11.15940        -0.100096     -1.757267      0.757799
      5.79340      4.56850      7.24660        -0.041274      1.651757     -0.787369
      3.86520      6.56715      9.90961        -0.047743     -0.451818     -0.508501
      3.86512     16.28820      8.49606        -0.065192      0.452556      0.500951
      5.79816      6.56717     11.23129        -0.052898     -0.461035      0.499860
      5.79761     16.28820      7.17552        -0.047377      0.442586     -0.504852
      3.86693     14.32804      9.88659        -0.003719      0.282051      0.019643
      3.86693      8.52765      8.51942        -0.007804     -0.281131     -0.013002
      5.80039     14.32804     11.25376        -0.007482      0.274992     -0.014193
      5.80039      8.52765      7.15225        -0.003273     -0.265765      0.021796
      3.86693     10.46111     15.35526        -0.003340     -0.023004      0.058932
      3.86693     12.39458     13.98809        -0.002381      0.026630     -0.052698
      5.80039     10.46111      0.31642        -0.000514     -0.013591     -0.060342
      5.80039     12.39458     12.62092        -0.002025      0.023403      0.057734
      3.86055     18.28702     15.45259        -0.071878     -1.637482     -0.785113
      3.86216      4.57152     13.89004        -0.097449      1.586398      0.798925
      5.79351     18.29166      0.22105        -0.069156     -1.781080      0.754118
      5.79390      4.56670     12.71616        -0.044700      1.686279     -0.772620
      3.86447      6.56767     15.37889        -0.039164     -0.433662     -0.527191
      3.86507     16.28854     13.96447        -0.052781      0.440648      0.512369
      5.79810      6.56756      0.29225        -0.072503     -0.432580      0.467521
      5.79811     16.28812     12.64437        -0.048860      0.458171     -0.510113
      3.86693     14.32804     15.35526        -0.005996      0.282290      0.028423
      3.86693      8.52765     13.98809        -0.004248     -0.273756     -0.022834
      5.80039     14.32804      0.31642        -0.006905      0.281773     -0.033811
      5.80039      8.52765     12.62092        -0.007558     -0.277975      0.032981
      6.79005     24.99704      8.67800         2.923375     -0.222000      0.063736
     -0.00776      2.93073      3.12819        -0.533124     -1.026850      1.208094
      1.94302      2.93635      1.48858        -0.316939     -1.110365     -1.258648
     -0.01642      2.92787      8.66656         0.642417     -0.519541      1.444670
      1.91992      2.93260      6.97017         0.361711     -0.800932     -1.392906
     -0.01742      2.92808     14.14818         0.825430     -0.457427      1.459497
      1.91638      2.93138     12.44235         0.505805     -0.730753     -1.409682
      3.85162      2.92885      3.21879         0.767108     -0.481559      1.440121
      5.77165      2.92792      1.49797         0.361584     -0.512078     -1.274432
      3.84986      2.92930      8.68847         0.859719     -0.455948      1.452183
      5.77825      2.92978      6.97312         0.532366     -0.638199     -1.392673
      3.84950      2.92870     14.15945         0.909281     -0.430808      1.453797
      5.77913      2.92996     12.44336         0.583098     -0.651446     -1.413998
     -0.00779     19.94789      4.34737        -0.060909      1.126544     -1.327228
      1.93547     19.91952      5.97760        -0.011355      1.131215      1.370081
     -0.01412     19.93334      9.74172         0.570725      0.671767     -1.418789
      1.91781     19.92262     11.43567         0.443580      0.852801      1.435658
     -0.01609     19.93123     15.19533         0.750079      0.566663     -1.443718
      1.91473     19.92456      0.49583         0.561761      0.763717      1.441710
      3.85109     19.92886      4.24939         0.764178      0.598789     -1.473878
      5.75987     19.92487      5.98189         0.627823      0.658581      1.445928
      3.85030     19.92800      9.71769         0.825958      0.547034     -1.437655
      5.77481     19.92485     11.43640         0.596651      0.706011      1.439631
      3.84973     19.92832     15.18396         0.880461      0.492282     -1.450640
      5.77718     19.92481      0.49520         0.649020      0.718228      1.445916
      6.82058      2.57515      2.87943         0.623915      0.120615      0.081399
      1.06027      2.53773      1.72267         0.383103      0.169301     -0.038278
      6.84843      2.54366      8.47365        -0.504815     -0.284561     -0.142078
      1.05707      2.53284      7.19150        -0.267734     -0.147031      0.086811
      6.85293      2.53714     13.96732        -0.679998     -0.348103     -0.167247
      1.05663      2.53221     12.65973        -0.410357     -0.209752      0.109433
      2.98783      2.53525      3.03853        -0.612570     -0.315182     -0.156666
      4.90994      2.52771      1.72501        -0.271728     -0.076592      0.087213
      2.98873      2.53259      8.51493        -0.710604     -0.369338     -0.161991
      4.91932      2.53065      7.19127        -0.438643     -0.206098      0.113312
      2.98918      2.53214     13.98768        -0.759147     -0.379287     -0.171132
      4.92122      2.53109     12.65971        -0.488466     -0.237174      0.123221
      6.86334     20.37177      4.58033         0.149035     -0.202051     -0.020989
      1.06004     20.31677      5.74431         0.163293     -0.028372      0.003608
      6.85991     20.34235      9.93069        -0.431472      0.197298      0.111327
      1.05693     20.32240     11.21432        -0.328785      0.193908     -0.104092
      6.85937     20.33724     15.37499        -0.608930      0.276584      0.141672
      1.05628     20.32288      0.27691        -0.454982      0.230526     -0.126797
      2.99248     20.33350      4.42927        -0.613883      0.296430      0.155424
      4.90867     20.32572      5.74711        -0.549916      0.223294     -0.141815
      2.99228     20.33376      9.89011        -0.672737      0.343138      0.141116
      4.91849     20.32385     11.21554        -0.509410      0.248026     -0.129017
      2.99202     20.33188     15.35516        -0.731958      0.349853      0.159165
      4.92134     20.32391      0.27816        -0.549799      0.268186     -0.137887
      6.44902     27.08765     10.47971        -0.073730     -0.372795      0.117481
      5.87229     26.28358     11.96997         0.015213     -0.324338     -0.480653
      7.54563     26.00506     11.38745        -0.186216      0.215514      0.102958
      7.38556     23.72558     11.31266        -0.213522     -0.195561      0.096242
      5.68572     23.63868     11.87765         0.061368      0.353898     -0.443288
      6.15733     22.87236     10.33319        -0.030725      0.357276      0.139824
      6.27941     27.18107      7.14376        -0.159180     -0.303469     -0.141809
      6.95621     26.15208      5.85059        -0.208239      0.229743      0.010299
      5.21981     26.60412      5.82245         0.116016     -0.421276      0.411366
      5.02821     23.79134      5.74284         0.159516      0.382702      0.428282
      6.81073     23.99191      5.79715        -0.255078     -0.198298      0.002201
      5.98464     23.00144      7.03262        -0.116373      0.295848     -0.118522
      0.12964     26.13561      8.62394        -0.824770     -0.416323      0.065065
      7.68010     23.71378      8.55170        -0.738316      0.546071      0.094412
      6.10681     24.99596     10.23276        -0.804668      0.132772      0.655288
      5.84580     25.10457      7.28574        -0.943152      0.157384     -0.830204
      6.48668     26.13172     11.04632         0.441825      0.907855      0.573911
      6.32133     23.77187     10.96578         0.323122     -1.084907      0.567535
      6.05697     26.30160      6.50197         0.302028      0.996052     -0.602987
      5.89301     23.93588      6.44000         0.193368     -1.040674     -0.716764
 -----------------------------------------------------------------------------------
    total drift:                                0.050201      0.034407      0.014856


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -885.9594543947 eV

  energy  without entropy=     -885.9982008494  energy(sigma->0) =     -885.97236988
 
 d Force = 0.5805710E+01[-0.627E+00, 0.122E+02]  d Energy = 0.5599771E+01 0.206E+00
 d Force =-0.2691492E+03[-0.262E+03,-0.276E+03]  d Ewald  =-0.2726593E+03 0.351E+01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -5.599771  1 .order   -5.805710  -12.238905    0.627486
  (g-gl).g = 0.135E+02      g.g   = 0.135E+02  gl.gl    = 0.303E+02
 g(Force)  = 0.135E+02   g(Stress)= 0.000E+00 ortho     = 0.548E-01
 gamma     =   0.44565
 trial     =   0.90204
 opt step  =   0.85365  (harmonic =   0.85805) maximal distance =0.14913725
 next E    =  -885.976317   (d E  =  -5.61663)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.5255289E-02  (-0.8604713E+00)
 number of electron     596.0000327 magnetization 
 augmentation part       -4.7110378 magnetization 

  free energy =  -0.885954191278E+03  energy without entropy=  -0.885993287872E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2451543E-01  (-0.2761011E-01)
 number of electron     596.0000328 magnetization 
 augmentation part       -4.7275188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7426
  0.7426

  free energy =  -0.885978706707E+03  energy without entropy=  -0.886017863444E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1030694E-02  (-0.4164967E-03)
 number of electron     596.0000328 magnetization 
 augmentation part       -4.7255514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3427
  1.2294  1.4560

  free energy =  -0.885977676013E+03  energy without entropy=  -0.886016933509E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.8700270E-03  (-0.2557955E-03)
 number of electron     596.0000328 magnetization 
 augmentation part       -4.7248778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2817
  1.9457  1.1100  0.7894

  free energy =  -0.885976805986E+03  energy without entropy=  -0.886015660867E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1535593E-03  (-0.1732089E-03)
 number of electron     596.0000328 magnetization 
 augmentation part       -4.7260087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1841
  2.2320  0.9824  0.9824  0.5394

  free energy =  -0.885976959545E+03  energy without entropy=  -0.886016214523E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5353220E-05  (-0.1108547E-04)
 number of electron     596.0000328 magnetization 
 augmentation part       -4.7249583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2030
  2.3815  1.1635  1.1635  0.7332  0.5734

  free energy =  -0.885976964898E+03  energy without entropy=  -0.886016062853E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2499262E-05  (-0.2935284E-05)
 number of electron     596.0000328 magnetization 
 augmentation part       -4.7249583 magnetization 

  free energy =  -0.885976967398E+03  energy without entropy=  -0.886015942069E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.5430       2 -87.5420       3 -87.5404       4 -87.5398       5 -87.6102
       6 -87.5915       7 -87.5393       8 -87.5518       9 -87.4644      10 -87.4659
      11 -87.4491      12 -87.4475      13 -87.5355      14 -87.5402      15 -87.5265
      16 -87.5358      17 -87.5405      18 -87.5387      19 -87.5405      20 -87.5378
      21 -87.5769      22 -87.5903      23 -87.5523      24 -87.5714      25 -87.4525
      26 -87.4446      27 -87.4472      28 -87.4290      29 -87.5306      30 -87.5364
      31 -87.5290      32 -87.5360      33 -87.5412      34 -87.5398      35 -87.5408
      36 -87.5386      37 -87.5956      38 -87.5944      39 -87.5786      40 -87.5788
      41 -87.4557      42 -87.4474      43 -87.4393      44 -87.4369      45 -87.5319
      46 -87.5372      47 -87.5322      48 -87.5351      49 -87.5415      50 -87.5396
      51 -87.5416      52 -87.5406      53 -87.5852      54 -87.6007      55 -87.5893
      56 -87.6234      57 -87.4522      58 -87.4458      59 -87.4545      60 -87.4456
      61 -87.5305      62 -87.5367      63 -87.5306      64 -87.5411      65 -87.5412
      66 -87.5387      67 -87.5402      68 -87.5396      69 -87.5733      70 -87.5900
      71 -87.5675      72 -87.5893      73 -87.4483      74 -87.4369      75 -87.4491
      76 -87.4440      77 -87.5278      78 -87.5360      79 -87.5285      80 -87.5384
      81 -87.5411      82 -87.5397      83 -87.5429      84 -87.5385      85 -87.5920
      86 -87.5937      87 -87.5826      88 -87.5872      89 -87.4456      90 -87.4437
      91 -87.4575      92 -87.4416      93 -87.5311      94 -87.5325      95 -87.5307
      96 -87.5344      97 -86.5894      98 -74.5921      99 -74.5719     100 -74.6576
     101 -74.6167     102 -74.6773     103 -74.6305     104 -74.6846     105 -74.7233
     106 -74.6773     107 -74.6494     108 -74.6855     109 -74.6462     110 -74.6803
     111 -74.5566     112 -74.6593     113 -74.6013     114 -74.6938     115 -74.6454
     116 -74.6891     117 -74.6832     118 -74.6674     119 -74.6377     120 -74.6959
     121 -74.6570     122 -38.0990     123 -38.1861     124 -38.5760     125 -38.4601
     126 -38.6611     127 -38.5248     128 -38.6590     129 -38.5380     130 -38.6754
     131 -38.5450     132 -38.7032     133 -38.5638     134 -38.3832     135 -38.2513
     136 -38.5874     137 -38.4627     138 -38.6743     139 -38.5588     140 -38.6744
     141 -38.6021     142 -38.6546     143 -38.5568     144 -38.7166     145 -38.5986
     146 -35.1836     147 -34.9884     148 -34.8266     149 -34.8587     150 -35.0111
     151 -35.2714     152 -35.2532     153 -34.9270     154 -35.0114     155 -35.0363
     156 -34.9354     157 -35.2402     158 -33.2860     159 -33.2757     160 -66.2923
     161 -66.4308     162 -52.4519     163 -52.4958     164 -52.5151     165 -52.5239
 
 
 
 E-fermi :   1.6434     XC(G=0):  -6.8543     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7286      2.00000
      2     -19.7194      2.00000
      3     -19.7128      2.00000
      4     -19.7006      2.00000
      5     -19.6973      2.00000
      6     -19.6850      2.00000
      7     -19.1674      2.00000
      8     -19.1549      2.00000
      9     -19.1323      2.00000
     10     -19.1299      2.00000
     11     -19.1259      2.00000
     12     -19.1227      2.00000
     13     -19.1022      2.00000
     14     -19.0879      2.00000
     15     -19.0859      2.00000
     16     -19.0764      2.00000
     17     -19.0706      2.00000
     18     -19.0319      2.00000
     19     -18.5777      2.00000
     20     -18.5571      2.00000
     21     -18.5302      2.00000
     22     -18.5270      2.00000
     23     -18.4648      2.00000
     24     -18.3917      2.00000
     25     -16.1321      2.00000
     26     -15.8458      2.00000
     27     -10.8117      2.00000
     28     -10.7192      2.00000
     29     -10.0800      2.00000
     30      -9.6784      2.00000
     31      -9.6130      2.00000
     32      -9.6125      2.00000
     33      -9.2547      2.00000
     34      -9.2510      2.00000
     35      -9.2295      2.00000
     36      -9.0582      2.00000
     37      -8.9150      2.00000
     38      -8.9051      2.00000
     39      -8.7387      2.00000
     40      -8.5833      2.00000
     41      -8.5713      2.00000
     42      -8.4401      2.00000
     43      -8.2314      2.00000
     44      -8.2308      2.00000
     45      -8.2166      2.00000
     46      -8.2081      2.00000
     47      -8.1696      2.00000
     48      -8.1003      2.00000
     49      -8.0934      2.00000
     50      -7.9423      2.00000
     51      -7.9311      2.00000
     52      -7.9230      2.00000
     53      -7.9185      2.00000
     54      -7.9171      2.00000
     55      -7.9143      2.00000
     56      -7.9121      2.00000
     57      -7.8961      2.00000
     58      -7.8905      2.00000
     59      -7.8705      2.00000
     60      -7.8482      2.00000
     61      -7.8137      2.00000
     62      -7.7897      2.00000
     63      -7.7816      2.00000
     64      -7.7588      2.00000
     65      -7.7091      2.00000
     66      -7.7022      2.00000
     67      -7.6593      2.00000
     68      -7.6489      2.00000
     69      -7.6453      2.00000
     70      -7.4999      2.00000
     71      -7.3469      2.00000
     72      -7.3283      2.00000
     73      -7.3005      2.00000
     74      -7.2810      2.00000
     75      -7.2630      2.00000
     76      -7.2499      2.00000
     77      -7.2437      2.00000
     78      -7.2281      2.00000
     79      -7.2217      2.00000
     80      -7.2054      2.00000
     81      -7.1912      2.00000
     82      -7.1550      2.00000
     83      -6.7766      2.00000
     84      -6.6893      2.00000
     85      -6.6707      2.00000
     86      -6.5653      2.00000
     87      -6.5596      2.00000
     88      -6.5500      2.00000
     89      -6.5468      2.00000
     90      -6.3978      2.00000
     91      -6.2943      2.00000
     92      -5.9575      2.00000
     93      -5.9542      2.00000
     94      -5.9318      2.00000
     95      -5.8736      2.00000
     96      -5.8668      2.00000
     97      -5.8551      2.00000
     98      -5.8480      2.00000
     99      -5.6594      2.00000
    100      -5.6414      2.00000
    101      -5.5463      2.00000
    102      -5.5223      2.00000
    103      -5.3772      2.00000
    104      -5.3581      2.00000
    105      -5.3309      2.00000
    106      -5.3145      2.00000
    107      -5.3122      2.00000
    108      -5.3010      2.00000
    109      -5.2741      2.00000
    110      -5.1194      2.00000
    111      -5.1173      2.00000
    112      -5.0982      2.00000
    113      -5.0897      2.00000
    114      -5.0682      2.00000
    115      -5.0566      2.00000
    116      -4.9844      2.00000
    117      -4.9764      2.00000
    118      -4.9734      2.00000
    119      -4.9708      2.00000
    120      -4.9679      2.00000
    121      -4.9482      2.00000
    122      -4.9373      2.00000
    123      -4.9279      2.00000
    124      -4.9232      2.00000
    125      -4.9193      2.00000
    126      -4.8805      2.00000
    127      -4.8222      2.00000
    128      -4.8203      2.00000
    129      -4.6960      2.00000
    130      -4.6496      2.00000
    131      -4.5731      2.00000
    132      -4.5410      2.00000
    133      -4.5362      2.00000
    134      -4.4656      2.00000
    135      -4.4484      2.00000
    136      -4.3665      2.00000
    137      -4.3401      2.00000
    138      -4.2103      2.00000
    139      -4.2056      2.00000
    140      -4.1619      2.00000
    141      -4.0018      2.00000
    142      -3.9998      2.00000
    143      -3.9857      2.00000
    144      -3.9843      2.00000
    145      -3.7778      2.00000
    146      -3.7623      2.00000
    147      -3.7583      2.00000
    148      -3.6682      2.00000
    149      -3.6676      2.00000
    150      -3.2225      2.00000
    151      -3.2201      2.00000
    152      -3.2110      2.00000
    153      -3.1831      2.00000
    154      -3.1820      2.00000
    155      -3.0105      2.00000
    156      -3.0031      2.00000
    157      -2.9888      2.00000
    158      -2.9865      2.00000
    159      -2.9736      2.00000
    160      -2.9661      2.00000
    161      -2.9512      2.00000
    162      -2.9501      2.00000
    163      -2.9260      2.00000
    164      -2.7273      2.00000
    165      -2.7072      2.00000
    166      -2.6983      2.00000
    167      -2.6899      2.00000
    168      -2.6818      2.00000
    169      -2.6254      2.00000
    170      -2.6248      2.00000
    171      -2.6030      2.00000
    172      -2.6012      2.00000
    173      -2.5957      2.00000
    174      -2.4658      2.00000
    175      -2.4634      2.00000
    176      -2.4451      2.00000
    177      -2.3954      2.00000
    178      -2.3309      2.00000
    179      -2.3243      2.00000
    180      -2.3194      2.00000
    181      -2.2925      2.00000
    182      -2.2758      2.00000
    183      -2.2678      2.00000
    184      -2.1921      2.00000
    185      -2.1361      2.00000
    186      -2.0906      2.00000
    187      -2.0175      2.00000
    188      -1.9756      2.00000
    189      -1.9682      2.00000
    190      -1.9634      2.00000
    191      -1.9563      2.00000
    192      -1.9510      2.00000
    193      -1.9506      2.00000
    194      -1.9499      2.00000
    195      -1.9477      2.00000
    196      -1.9449      2.00000
    197      -1.8102      2.00000
    198      -1.8041      2.00000
    199      -1.8032      2.00000
    200      -1.8008      2.00000
    201      -1.7265      2.00000
    202      -1.7205      2.00000
    203      -1.6938      2.00000
    204      -1.6879      2.00000
    205      -1.6851      2.00000
    206      -1.6784      2.00000
    207      -1.6711      2.00000
    208      -1.6607      2.00000
    209      -1.6458      2.00000
    210      -1.6427      2.00000
    211      -1.6315      2.00000
    212      -1.5931      2.00000
    213      -1.5851      2.00000
    214      -1.5809      2.00000
    215      -1.5764      2.00000
    216      -1.5601      2.00000
    217      -1.5500      2.00000
    218      -1.5446      2.00000
    219      -1.5202      2.00000
    220      -1.2886      2.00000
    221      -1.2865      2.00000
    222      -1.1336      2.00000
    223      -1.1325      2.00000
    224      -1.0999      2.00000
    225      -1.0996      2.00000
    226      -1.0908      2.00000
    227      -1.0234      2.00000
    228      -1.0018      2.00000
    229      -1.0004      2.00000
    230      -0.9983      2.00000
    231      -0.9966      2.00000
    232      -0.9073      2.00000
    233      -0.9067      2.00000
    234      -0.8146      2.00000
    235      -0.8142      2.00000
    236      -0.7748      2.00000
    237      -0.7438      2.00000
    238      -0.7373      2.00000
    239      -0.7358      2.00000
    240      -0.7331      2.00000
    241      -0.7318      2.00000
    242      -0.7281      2.00000
    243      -0.6744      2.00000
    244      -0.6742      2.00000
    245      -0.6177      2.00000
    246      -0.4721      2.00000
    247      -0.3921      2.00000
    248      -0.3916      2.00000
    249      -0.3420      2.00000
    250      -0.2927      2.00000
    251      -0.2920      2.00000
    252      -0.2909      2.00000
    253      -0.2903      2.00000
    254      -0.2626      2.00000
    255      -0.2472      2.00000
    256      -0.1765      2.00000
    257      -0.1754      2.00000
    258      -0.1298      2.00000
    259      -0.1295      2.00000
    260      -0.0456      2.00000
    261      -0.0449      2.00000
    262      -0.0266      2.00000
    263      -0.0254      2.00000
    264      -0.0110      2.00000
    265      -0.0098      2.00000
    266       0.0387      2.00000
    267       0.0561      2.00000
    268       0.0620      2.00000
    269       0.1660      2.00000
    270       0.2385      2.00000
    271       0.2399      2.00000
    272       0.2502      2.00000
    273       0.2515      2.00000
    274       0.3189      2.00000
    275       0.3200      2.00000
    276       0.4695      2.00000
    277       0.4701      2.00000
    278       0.4984      2.00000
    279       0.4997      2.00000
    280       0.5566      2.00000
    281       0.5568      2.00000
    282       0.5798      2.00000
    283       0.6340      2.00000
    284       0.6456      2.00000
    285       0.6638      2.00000
    286       0.6738      2.00000
    287       0.7397      2.00000
    288       0.9430      2.00001
    289       1.0276      2.00012
    290       1.0446      2.00019
    291       1.0469      2.00021
    292       1.1117      2.00111
    293       1.1157      2.00122
    294       1.2778      2.02675
    295       1.3194      2.04426
    296       1.4342      2.05857
    297       1.5092      1.89870
    298       1.5132      1.88319
    299       2.3769     -0.00000
    300       2.4483     -0.00000
    301       2.4623     -0.00000
    302       2.4669     -0.00000
    303       2.6512     -0.00000
    304       2.6535     -0.00000
    305       2.7380     -0.00000
    306       2.7415     -0.00000
    307       2.7542     -0.00000
    308       2.8930     -0.00000
    309       2.9018     -0.00000
    310       2.9955     -0.00000
    311       3.1734     -0.00000
    312       3.2595     -0.00000
    313       3.2655     -0.00000
    314       3.3438     -0.00000
    315       3.3482     -0.00000
    316       3.3828     -0.00000
    317       3.3874     -0.00000
    318       3.4568     -0.00000
    319       3.4707     -0.00000
    320       3.4770     -0.00000
    321       3.4814     -0.00000
    322       3.5247     -0.00000
    323       3.5262     -0.00000
    324       3.5488     -0.00000
    325       3.5511     -0.00000
    326       3.5560     -0.00000
    327       3.6508     -0.00000
    328       3.6537     -0.00000
    329       3.6597     -0.00000
    330       3.6609     -0.00000
    331       3.6878     -0.00000
    332       3.6890     -0.00000
    333       3.6896     -0.00000
    334       3.6903     -0.00000
    335       3.7278     -0.00000
    336       3.7323     -0.00000
    337       3.7704     -0.00000
    338       3.7743     -0.00000
    339       3.8481     -0.00000
    340       3.8525     -0.00000
    341       3.8789     -0.00000
    342       3.8817     -0.00000
    343       3.9312     -0.00000
    344       3.9524     -0.00000
    345       4.0858     -0.00000
    346       4.0876     -0.00000
    347       4.1314     -0.00000
    348       4.1339     -0.00000
    349       4.1537     -0.00000
    350       4.1599     -0.00000
    351       4.1691     -0.00000
    352       4.1722     -0.00000
    353       4.2219     -0.00000
    354       4.3291     -0.00000
    355       4.4434     -0.00000
    356       4.5093     -0.00000
    357       4.6132     -0.00000
    358       4.6579     -0.00000
    359       4.6593     -0.00000
    360       4.6629     -0.00000
    361       4.6633     -0.00000
    362       4.6997     -0.00000
    363       4.7026     -0.00000
    364       4.7150     -0.00000
    365       4.7313     -0.00000
    366       4.8223     -0.00000
    367       4.8258     -0.00000
    368       4.8649     -0.00000
    369       4.9577     -0.00000
    370       4.9596     -0.00000
    371       4.9605     -0.00000
    372       4.9648     -0.00000
    373       5.0021     -0.00000
    374       5.0083     -0.00000
    375       5.0132     -0.00000
    376       5.0202     -0.00000
    377       5.0281     -0.00000
    378       5.0411     -0.00000
    379       5.0440     -0.00000
    380       5.0969     -0.00000
    381       5.1334     -0.00000
    382       5.1555     -0.00000
    383       5.1878     -0.00000
    384       5.1904     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5702      2.00000
      2     -19.5622      2.00000
      3     -19.5542      2.00000
      4     -19.5503      2.00000
      5     -19.5463      2.00000
      6     -19.5386      2.00000
      7     -19.5373      2.00000
      8     -19.5347      2.00000
      9     -19.5169      2.00000
     10     -19.5162      2.00000
     11     -19.5053      2.00000
     12     -19.4447      2.00000
     13     -18.7496      2.00000
     14     -18.7322      2.00000
     15     -18.7293      2.00000
     16     -18.7235      2.00000
     17     -18.7146      2.00000
     18     -18.7136      2.00000
     19     -18.7125      2.00000
     20     -18.6870      2.00000
     21     -18.6785      2.00000
     22     -18.6756      2.00000
     23     -18.5835      2.00000
     24     -18.4966      2.00000
     25     -16.1321      2.00000
     26     -15.8457      2.00000
     27     -10.8116      2.00000
     28     -10.7192      2.00000
     29      -9.5512      2.00000
     30      -9.5492      2.00000
     31      -9.1655      2.00000
     32      -9.1573      2.00000
     33      -9.1106      2.00000
     34      -9.1095      2.00000
     35      -9.1078      2.00000
     36      -9.1073      2.00000
     37      -9.0582      2.00000
     38      -8.7806      2.00000
     39      -8.7764      2.00000
     40      -8.7712      2.00000
     41      -8.7657      2.00000
     42      -8.7619      2.00000
     43      -8.7445      2.00000
     44      -8.5073      2.00000
     45      -8.4994      2.00000
     46      -8.4879      2.00000
     47      -8.4689      2.00000
     48      -8.4377      2.00000
     49      -8.3283      2.00000
     50      -8.3051      2.00000
     51      -8.2013      2.00000
     52      -8.1942      2.00000
     53      -8.1831      2.00000
     54      -8.1584      2.00000
     55      -7.8395      2.00000
     56      -7.8390      2.00000
     57      -7.8365      2.00000
     58      -7.8362      2.00000
     59      -7.8158      2.00000
     60      -7.8107      2.00000
     61      -7.7987      2.00000
     62      -7.7898      2.00000
     63      -7.7698      2.00000
     64      -7.7464      2.00000
     65      -7.5444      2.00000
     66      -7.5373      2.00000
     67      -7.5265      2.00000
     68      -7.5070      2.00000
     69      -7.5054      2.00000
     70      -7.4981      2.00000
     71      -7.4925      2.00000
     72      -7.4816      2.00000
     73      -7.4417      2.00000
     74      -7.4189      2.00000
     75      -7.3834      2.00000
     76      -7.3548      2.00000
     77      -7.3109      2.00000
     78      -7.3017      2.00000
     79      -7.2766      2.00000
     80      -7.2353      2.00000
     81      -7.2274      2.00000
     82      -7.2198      2.00000
     83      -7.1973      2.00000
     84      -7.1510      2.00000
     85      -7.0662      2.00000
     86      -7.0523      2.00000
     87      -6.3984      2.00000
     88      -6.3780      2.00000
     89      -6.3767      2.00000
     90      -6.2965      2.00000
     91      -6.2879      2.00000
     92      -5.8154      2.00000
     93      -5.8124      2.00000
     94      -5.7459      2.00000
     95      -5.7434      2.00000
     96      -5.6928      2.00000
     97      -5.6887      2.00000
     98      -5.6763      2.00000
     99      -5.6554      2.00000
    100      -5.5979      2.00000
    101      -5.5935      2.00000
    102      -5.5783      2.00000
    103      -5.5526      2.00000
    104      -5.1840      2.00000
    105      -5.1830      2.00000
    106      -5.1643      2.00000
    107      -5.1618      2.00000
    108      -5.1471      2.00000
    109      -5.1333      2.00000
    110      -4.9837      2.00000
    111      -4.8312      2.00000
    112      -4.8257      2.00000
    113      -4.8232      2.00000
    114      -4.8220      2.00000
    115      -4.7072      2.00000
    116      -4.7045      2.00000
    117      -4.7036      2.00000
    118      -4.7005      2.00000
    119      -4.6503      2.00000
    120      -4.6154      2.00000
    121      -4.5965      2.00000
    122      -4.5748      2.00000
    123      -4.5224      2.00000
    124      -4.5019      2.00000
    125      -4.4947      2.00000
    126      -4.4923      2.00000
    127      -4.4724      2.00000
    128      -4.4684      2.00000
    129      -4.4631      2.00000
    130      -4.4628      2.00000
    131      -4.3679      2.00000
    132      -4.3600      2.00000
    133      -4.3575      2.00000
    134      -4.3538      2.00000
    135      -4.3529      2.00000
    136      -4.3391      2.00000
    137      -4.2301      2.00000
    138      -4.2140      2.00000
    139      -4.0878      2.00000
    140      -4.0865      2.00000
    141      -4.0774      2.00000
    142      -4.0756      2.00000
    143      -3.6531      2.00000
    144      -3.6399      2.00000
    145      -3.4945      2.00000
    146      -3.4919      2.00000
    147      -3.4841      2.00000
    148      -3.4822      2.00000
    149      -3.2060      2.00000
    150      -3.1868      2.00000
    151      -3.1848      2.00000
    152      -3.1646      2.00000
    153      -3.0560      2.00000
    154      -3.0519      2.00000
    155      -3.0428      2.00000
    156      -3.0382      2.00000
    157      -2.9705      2.00000
    158      -2.9655      2.00000
    159      -2.9534      2.00000
    160      -2.9473      2.00000
    161      -2.9238      2.00000
    162      -2.8532      2.00000
    163      -2.8524      2.00000
    164      -2.8510      2.00000
    165      -2.8492      2.00000
    166      -2.7257      2.00000
    167      -2.7048      2.00000
    168      -2.6896      2.00000
    169      -2.6045      2.00000
    170      -2.4809      2.00000
    171      -2.4804      2.00000
    172      -2.3061      2.00000
    173      -2.3037      2.00000
    174      -2.2988      2.00000
    175      -2.2959      2.00000
    176      -2.2541      2.00000
    177      -2.2502      2.00000
    178      -2.2386      2.00000
    179      -2.2346      2.00000
    180      -2.2197      2.00000
    181      -2.1593      2.00000
    182      -2.1465      2.00000
    183      -2.1417      2.00000
    184      -2.1316      2.00000
    185      -2.1295      2.00000
    186      -2.1127      2.00000
    187      -2.1011      2.00000
    188      -2.0880      2.00000
    189      -2.0871      2.00000
    190      -2.0784      2.00000
    191      -2.0720      2.00000
    192      -2.0182      2.00000
    193      -2.0039      2.00000
    194      -1.9981      2.00000
    195      -1.9960      2.00000
    196      -1.9742      2.00000
    197      -1.9540      2.00000
    198      -1.9455      2.00000
    199      -1.9335      2.00000
    200      -1.9289      2.00000
    201      -1.9138      2.00000
    202      -1.9115      2.00000
    203      -1.9060      2.00000
    204      -1.9047      2.00000
    205      -1.8950      2.00000
    206      -1.8858      2.00000
    207      -1.8394      2.00000
    208      -1.8154      2.00000
    209      -1.8120      2.00000
    210      -1.7993      2.00000
    211      -1.7678      2.00000
    212      -1.7643      2.00000
    213      -1.6800      2.00000
    214      -1.6745      2.00000
    215      -1.6679      2.00000
    216      -1.6591      2.00000
    217      -1.6050      2.00000
    218      -1.6040      2.00000
    219      -1.6013      2.00000
    220      -1.5962      2.00000
    221      -1.5212      2.00000
    222      -1.5047      2.00000
    223      -1.4926      2.00000
    224      -1.4734      2.00000
    225      -1.4669      2.00000
    226      -1.4377      2.00000
    227      -1.4346      2.00000
    228      -1.4292      2.00000
    229      -1.4271      2.00000
    230      -1.2486      2.00000
    231      -1.2466      2.00000
    232      -1.2400      2.00000
    233      -1.2379      2.00000
    234      -1.1980      2.00000
    235      -1.1958      2.00000
    236      -1.0630      2.00000
    237      -1.0601      2.00000
    238      -1.0519      2.00000
    239      -1.0489      2.00000
    240      -1.0405      2.00000
    241      -1.0366      2.00000
    242      -0.9656      2.00000
    243      -0.9602      2.00000
    244      -0.9543      2.00000
    245      -0.9500      2.00000
    246      -0.8788      2.00000
    247      -0.8629      2.00000
    248      -0.8524      2.00000
    249      -0.8396      2.00000
    250      -0.7954      2.00000
    251      -0.7902      2.00000
    252      -0.4864      2.00000
    253      -0.4742      2.00000
    254      -0.4697      2.00000
    255      -0.4263      2.00000
    256      -0.4261      2.00000
    257      -0.4256      2.00000
    258      -0.4254      2.00000
    259      -0.3813      2.00000
    260      -0.3792      2.00000
    261      -0.3784      2.00000
    262      -0.3783      2.00000
    263      -0.3468      2.00000
    264      -0.3433      2.00000
    265      -0.3399      2.00000
    266      -0.3394      2.00000
    267      -0.1582      2.00000
    268      -0.1555      2.00000
    269      -0.0766      2.00000
    270      -0.0743      2.00000
    271      -0.0671      2.00000
    272      -0.0642      2.00000
    273      -0.0146      2.00000
    274      -0.0049      2.00000
    275       0.1934      2.00000
    276       0.1955      2.00000
    277       0.2028      2.00000
    278       0.2043      2.00000
    279       0.4194      2.00000
    280       0.4303      2.00000
    281       0.4350      2.00000
    282       0.4470      2.00000
    283       0.6139      2.00000
    284       0.6168      2.00000
    285       0.6208      2.00000
    286       0.6260      2.00000
    287       0.6747      2.00000
    288       0.6801      2.00000
    289       0.7401      2.00000
    290       0.7452      2.00000
    291       0.7503      2.00000
    292       0.7554      2.00000
    293       0.9599      2.00001
    294       0.9624      2.00002
    295       0.9684      2.00002
    296       0.9762      2.00003
    297       1.2850      2.02946
    298       1.4372      2.05615
    299       2.6774     -0.00000
    300       2.6877     -0.00000
    301       3.0009     -0.00000
    302       3.0036     -0.00000
    303       3.2120     -0.00000
    304       3.2156     -0.00000
    305       3.2841     -0.00000
    306       3.2959     -0.00000
    307       3.3008     -0.00000
    308       3.3056     -0.00000
    309       3.3232     -0.00000
    310       3.3392     -0.00000
    311       3.4498     -0.00000
    312       3.4548     -0.00000
    313       3.4579     -0.00000
    314       3.4594     -0.00000
    315       3.6566     -0.00000
    316       3.6603     -0.00000
    317       3.6629     -0.00000
    318       3.6632     -0.00000
    319       3.7153     -0.00000
    320       3.7167     -0.00000
    321       3.7173     -0.00000
    322       3.7189     -0.00000
    323       3.8650     -0.00000
    324       3.8689     -0.00000
    325       3.9263     -0.00000
    326       3.9426     -0.00000
    327       3.9524     -0.00000
    328       3.9565     -0.00000
    329       4.0576     -0.00000
    330       4.0631     -0.00000
    331       4.0685     -0.00000
    332       4.0738     -0.00000
    333       4.1322     -0.00000
    334       4.1446     -0.00000
    335       4.3180     -0.00000
    336       4.3279     -0.00000
    337       4.3323     -0.00000
    338       4.3390     -0.00000
    339       4.4595     -0.00000
    340       4.4602     -0.00000
    341       4.5063     -0.00000
    342       4.5105     -0.00000
    343       4.5133     -0.00000
    344       4.5151     -0.00000
    345       4.6196     -0.00000
    346       4.6211     -0.00000
    347       4.6220     -0.00000
    348       4.6233     -0.00000
    349       4.7627     -0.00000
    350       4.7733     -0.00000
    351       4.7752     -0.00000
    352       4.7775     -0.00000
    353       4.7801     -0.00000
    354       4.7825     -0.00000
    355       4.7830     -0.00000
    356       4.7873     -0.00000
    357       5.1281     -0.00000
    358       5.1304     -0.00000
    359       5.1313     -0.00000
    360       5.1330     -0.00000
    361       5.1427     -0.00000
    362       5.1444     -0.00000
    363       5.1453     -0.00000
    364       5.1470     -0.00000
    365       5.1496     -0.00000
    366       5.1505     -0.00000
    367       5.1878     -0.00000
    368       5.1903     -0.00000
    369       5.2793     -0.00000
    370       5.2829     -0.00000
    371       5.2872     -0.00000
    372       5.2912     -0.00000
    373       5.3452     -0.00000
    374       5.3477     -0.00000
    375       5.4050     -0.00000
    376       5.4065     -0.00000
    377       5.4076     -0.00000
    378       5.4123     -0.00000
    379       5.7128     -0.00000
    380       5.7131     -0.00000
    381       5.7155     -0.00000
    382       5.7168     -0.00000
    383       5.7294     -0.00000
    384       5.7468     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.919  26.398  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.398  36.839  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.254   0.000   0.000   7.930   0.000   0.000
  0.000   0.000   0.000   4.254  -0.000   0.000   7.930  -0.000
  0.000   0.000   0.000  -0.000   4.253   0.000  -0.000   7.930
 -0.000  -0.000   7.930   0.000   0.000  14.794   0.000   0.000
  0.000   0.000   0.000   7.930  -0.000   0.000  14.795  -0.000
  0.000   0.000   0.000  -0.000   7.930   0.000  -0.000  14.794
 total augmentation occupancy for first ion, spin component:           1
  5.521  -2.059   0.002  -0.001  -0.000  -0.001   0.001   0.000
 -2.059   0.882   0.001  -0.004   0.000   0.000  -0.000  -0.000
  0.002   0.001   2.890  -0.003  -0.000  -0.647   0.001   0.000
 -0.001  -0.004  -0.003   2.893   0.000   0.001  -0.647  -0.000
 -0.000   0.000  -0.000   0.000   2.934   0.000  -0.000  -0.653
 -0.001   0.000  -0.647   0.001   0.000   0.153  -0.000   0.000
  0.001  -0.000   0.001  -0.647  -0.000  -0.000   0.153   0.000
  0.000  -0.000   0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   19616.62317-24752.90867 14246.07373    50.84101    29.14711   124.51421
  Hartree 25946.45523-17548.64039 22566.06783    36.57659    13.75872    82.68320
  E(xc)   -2179.60753 -2176.25766 -2183.07844     0.04516    -0.03429     0.16012
  Local  -52908.36315 35029.11025-44466.79937   -87.37157   -43.76503  -202.34906
  n-local  3030.15094  2999.97528  2938.46659     0.59675     1.37230     0.60010
  augment  -410.88054  -400.53577  -376.99261     0.06489    -0.06727    -0.17015
  Kinetic  6713.41488  6545.44395  7034.63101    -0.83521    -0.82302    -4.94353
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       70.1440051    -41.4620135     20.7197434     -0.0823839     -0.4114849      0.4949090
  in kB       31.1135222    -18.3911551      9.1905815     -0.0365427     -0.1825209      0.2195250
  external PRESSURE =       7.3043162 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.403E-02 0.270E+02 0.154E+01   0.573E-02 -.270E+02 -.158E+01   -.448E-02 -.715E-01 0.990E-01   -.116E-04 -.464E-03 -.335E-04
   -.873E-02 -.169E+02 0.172E+01   0.114E-01 0.169E+02 -.167E+01   -.463E-02 0.804E-01 -.100E+00   -.536E-05 0.445E-03 0.104E-03
   0.106E-01 0.270E+02 0.161E+01   -.756E-02 -.269E+02 -.155E+01   -.457E-02 -.853E-01 -.115E+00   -.232E-04 -.477E-03 0.356E-05
   0.160E-01 -.173E+02 0.692E+00   -.135E-01 0.173E+02 -.745E+00   -.479E-02 0.795E-01 0.105E+00   -.162E-04 0.502E-03 0.336E-04
   -.235E+01 -.648E+02 0.558E+02   0.188E+01 0.649E+02 -.497E+02   0.521E+00 -.166E+01 -.683E+01   -.820E-04 0.277E-02 0.233E-03
   -.141E+01 0.804E+02 -.316E+02   0.116E+01 -.808E+02 0.259E+02   0.660E-01 0.174E+01 0.651E+01   0.979E-04 -.114E-02 0.100E-03
   -.181E+01 -.567E+02 -.172E+02   0.135E+01 0.574E+02 0.117E+02   0.422E+00 -.261E+01 0.625E+01   -.451E-05 0.331E-02 0.237E-03
   -.193E+01 0.818E+02 0.358E+02   0.144E+01 -.823E+02 -.302E+02   0.614E+00 0.221E+01 -.638E+01   0.915E-04 -.244E-02 0.598E-04
   0.521E-01 0.116E+03 0.262E+01   -.260E-01 -.116E+03 -.220E+01   -.564E-01 -.528E+00 -.933E+00   -.222E-04 -.141E-02 -.585E-04
   -.229E+00 -.110E+03 0.651E+01   0.215E+00 0.110E+03 -.703E+01   -.412E-01 0.676E+00 0.105E+01   0.146E-04 0.161E-02 0.134E-03
   0.404E-01 0.114E+03 0.514E+01   -.517E-01 -.114E+03 -.552E+01   -.182E-01 -.455E+00 0.864E+00   -.678E-04 -.133E-02 0.109E-03
   0.159E+00 -.111E+03 0.139E+01   -.166E+00 0.111E+03 -.984E+00   -.232E-01 0.498E+00 -.888E+00   -.401E-04 0.149E-02 -.123E-03
   -.633E-01 -.596E+02 0.505E+01   0.756E-01 0.594E+02 -.471E+01   -.198E-01 0.533E+00 -.318E+00   -.247E-04 0.129E-02 -.565E-04
   -.139E-03 0.707E+02 0.368E+00   0.144E-01 -.705E+02 -.689E+00   -.187E-01 -.502E+00 0.302E+00   -.277E-04 -.126E-02 0.168E-03
   0.614E-01 -.576E+02 0.227E+01   -.477E-01 0.574E+02 -.256E+01   -.196E-01 0.447E+00 0.261E+00   -.311E-04 0.128E-02 0.612E-04
   0.331E-01 0.710E+02 0.205E+01   -.173E-01 -.708E+02 -.175E+01   -.207E-01 -.475E+00 -.281E+00   -.378E-04 -.124E-02 0.521E-05
   -.792E-02 0.270E+02 -.760E+00   0.828E-02 -.269E+02 0.711E+00   -.293E-02 -.854E-01 0.101E+00   -.327E-05 -.563E-03 -.134E-03
   -.146E-01 -.149E+02 0.325E+00   0.189E-01 0.148E+02 -.272E+00   -.544E-02 0.760E-01 -.103E+00   -.133E-04 0.530E-03 -.206E-04
   0.572E-03 0.270E+02 -.123E+01   -.139E-02 -.270E+02 0.128E+01   -.228E-02 -.882E-01 -.104E+00   -.842E-07 -.571E-03 -.383E-04
   0.879E-02 -.151E+02 0.113E+01   -.881E-02 0.151E+02 -.119E+01   -.336E-02 0.717E-01 0.108E+00   -.546E-05 0.460E-03 -.724E-04
   -.387E+01 -.492E+02 0.281E+02   0.336E+01 0.494E+02 -.223E+02   0.474E+00 -.178E+01 -.652E+01   -.430E-04 0.203E-02 -.271E-03
   -.254E+01 0.666E+02 -.331E+02   0.210E+01 -.668E+02 0.274E+02   0.322E+00 0.163E+01 0.644E+01   0.827E-04 -.121E-02 -.410E-04
   -.290E+01 -.550E+02 -.444E+02   0.240E+01 0.555E+02 0.387E+02   0.437E+00 -.228E+01 0.631E+01   0.340E-04 0.165E-02 -.289E-03
   -.220E+01 0.679E+02 0.379E+02   0.168E+01 -.684E+02 -.322E+02   0.516E+00 0.207E+01 -.636E+01   0.653E-04 -.185E-02 0.361E-05
   -.101E+00 0.112E+03 -.307E+01   0.109E+00 -.112E+03 0.349E+01   -.510E-01 -.499E+00 -.903E+00   0.225E-06 -.146E-02 -.259E-04
   -.475E+00 -.973E+02 0.178E+01   0.485E+00 0.972E+02 -.223E+01   -.538E-01 0.529E+00 0.923E+00   -.557E-04 0.181E-02 0.231E-03
   -.658E-01 0.113E+03 -.203E+01   0.554E-01 -.113E+03 0.163E+01   -.307E-01 -.476E+00 0.877E+00   -.379E-05 -.143E-02 0.375E-05
   0.153E-01 -.985E+02 0.298E+01   -.669E-02 0.985E+02 -.259E+01   -.366E-01 0.445E+00 -.856E+00   -.316E-04 0.170E-02 0.184E-03
   -.915E-01 -.560E+02 -.197E+00   0.970E-01 0.558E+02 0.511E+00   -.154E-01 0.488E+00 -.291E+00   -.880E-05 0.158E-02 -.281E-04
   -.250E-01 0.684E+02 -.104E+01   0.341E-01 -.682E+02 0.730E+00   -.151E-01 -.490E+00 0.292E+00   -.317E-05 -.141E-02 0.701E-04
   -.281E-02 -.570E+02 -.408E+01   0.154E-01 0.568E+02 0.378E+01   -.189E-01 0.467E+00 0.284E+00   0.227E-05 0.162E-02 0.437E-04
   0.143E-01 0.687E+02 0.251E+01   -.253E-02 -.684E+02 -.220E+01   -.179E-01 -.482E+00 -.285E+00   -.125E-04 -.132E-02 -.203E-04
   -.333E-03 0.271E+02 -.104E+01   0.379E-02 -.270E+02 0.988E+00   -.511E-02 -.829E-01 0.114E+00   -.149E-04 -.515E-03 0.183E-04
   -.830E-02 -.166E+02 -.180E+01   0.103E-01 0.165E+02 0.184E+01   -.343E-02 0.800E-01 -.103E+00   -.203E-05 0.639E-03 0.641E-04
   0.951E-02 0.271E+02 -.768E-01   -.835E-02 -.270E+02 0.130E+00   -.377E-02 -.737E-01 -.110E+00   0.700E-06 -.451E-03 0.114E-03
   0.762E-03 -.160E+02 -.213E+01   -.862E-03 0.159E+02 0.207E+01   -.277E-02 0.714E-01 0.114E+00   0.319E-05 0.641E-03 -.504E-04
   -.223E+01 -.766E+02 0.250E+02   0.172E+01 0.767E+02 -.193E+02   0.458E+00 -.166E+01 -.646E+01   0.746E-04 0.129E-02 -.405E-04
   -.212E+01 0.792E+02 -.414E+02   0.164E+01 -.794E+02 0.357E+02   0.372E+00 0.161E+01 0.643E+01   0.731E-04 -.759E-03 -.535E-04
   -.194E+01 -.781E+02 -.354E+02   0.144E+01 0.785E+02 0.297E+02   0.450E+00 -.209E+01 0.633E+01   0.851E-04 0.166E-02 0.490E-04
   -.238E+01 0.751E+02 0.245E+02   0.186E+01 -.754E+02 -.189E+02   0.494E+00 0.202E+01 -.636E+01   0.122E-03 -.931E-03 -.102E-03
   -.335E-01 0.118E+03 -.327E+01   0.527E-01 -.118E+03 0.367E+01   -.502E-01 -.482E+00 -.889E+00   -.514E-04 -.138E-02 -.178E-03
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   0.451E+02 -.155E+02 0.545E+02   -.489E+02 0.166E+02 -.573E+02   0.388E+01 -.151E+01 0.321E+01   0.740E-03 -.158E-02 0.742E-03
   0.486E+02 -.224E+02 0.560E+02   -.524E+02 0.220E+02 -.588E+02   0.401E+01 0.765E+00 0.329E+01   0.852E-03 0.172E-02 0.891E-03
   -.487E+02 -.231E+02 0.589E+02   0.527E+02 0.231E+02 -.618E+02   -.423E+01 -.246E+00 0.293E+01   -.744E-03 0.133E-02 0.755E-03
   -.287E+00 0.851E+01 -.995E+01   0.657E+00 -.129E+02 0.127E+02   -.487E+00 0.464E+01 -.282E+01   0.938E-04 0.259E-02 -.457E-03
   -.410E+02 -.233E+02 0.301E+01   0.421E+02 0.248E+02 -.304E+01   -.192E+01 -.184E+01 0.993E-01   -.702E-03 -.865E-03 -.111E-02
   -.368E+02 -.987E+01 0.620E+01   0.377E+02 0.830E+01 -.633E+01   -.161E+01 0.210E+01 0.221E+00   -.621E-03 0.129E-02 -.101E-02
   0.100E+03 -.102E+03 -.211E+02   -.119E+03 0.103E+03 0.129E+02   0.175E+02 -.163E+01 0.881E+01   -.650E-02 0.150E-02 -.533E-02
   0.943E+02 -.860E+02 0.197E+01   -.109E+03 0.868E+02 0.910E+01   0.143E+02 -.731E+00 -.118E+02   -.888E-02 0.153E-02 -.313E-02
   -.161E+02 -.111E+03 -.136E+03   0.172E+02 0.114E+03 0.138E+03   -.691E+00 -.212E+01 -.189E+01   -.183E-02 -.493E-02 -.637E-02
   0.267E+01 -.398E+02 -.128E+03   -.198E+01 0.367E+02 0.131E+03   -.359E+00 0.212E+01 -.183E+01   -.109E-02 0.651E-02 -.605E-02
   0.421E+01 -.103E+03 0.126E+03   -.365E+01 0.107E+03 -.129E+03   -.250E+00 -.233E+01 0.192E+01   -.123E-02 -.592E-02 0.612E-03
   0.231E+02 -.296E+02 0.132E+03   -.230E+02 0.263E+02 -.135E+03   0.682E-01 0.227E+01 0.189E+01   -.577E-03 0.725E-02 0.135E-02
 -----------------------------------------------------------------------------------------------
   0.541E+03 0.264E+00 0.283E+01   0.107E-13 0.250E-11 -.625E-12   -.541E+03 -.260E+00 -.277E+01   0.122E+00 0.440E-01 -.349E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.003129     -0.010242      0.054679
      0.00000     12.39458      3.05075        -0.002354      0.024941     -0.057869
      1.93346     10.46111      5.78509        -0.001891     -0.021858     -0.054136
      1.93346     12.39458      1.68358        -0.002627      0.025134      0.052296
     -0.01226     18.29253      4.53271         0.048848     -1.548911     -0.764107
      0.00605      4.59052      2.93489        -0.179667      1.378219      0.742808
      1.93208     18.29355      5.69574        -0.035946     -1.863273      0.729663
      1.93408      4.56850      1.76862         0.117758      1.727231     -0.795694
     -0.00137      6.56794      4.44458        -0.030586     -0.437002     -0.507111
     -0.00200     16.28856      3.02366        -0.056150      0.500403      0.530557
      1.93239      6.56824      5.76269        -0.029864     -0.458238      0.484294
      1.93193     16.28706      1.70542        -0.030796      0.471384     -0.483366
      0.00000     14.32804      4.41792        -0.007775      0.301356      0.020164
      0.00000      8.52765      3.05075        -0.004897     -0.274610     -0.019122
      1.93346     14.32804      5.78509        -0.006277      0.270654     -0.027729
      1.93346      8.52765      1.68358        -0.005244     -0.267756      0.024597
      0.00000     10.46111      9.88659        -0.002916     -0.021370      0.051244
      0.00000     12.39458      8.51942        -0.001453      0.023175     -0.050029
      1.93346     10.46111     11.25376        -0.003444     -0.024877     -0.047938
      1.93346     12.39458      7.15225        -0.003718      0.024698      0.050231
     -0.00799     18.28803      9.98626        -0.033801     -1.572221     -0.712260
     -0.00183      4.57772      8.41862        -0.119070      1.451819      0.727884
      1.92872     18.29101     11.16295        -0.067224     -1.749499      0.664148
      1.92938      4.56785      7.24231        -0.002761      1.657191     -0.723287
     -0.00163      6.56813      9.91013        -0.042642     -0.448973     -0.486649
     -0.00165     16.28764      8.49518        -0.044496      0.469208      0.480233
      1.93178      6.56820     11.23193        -0.041329     -0.458795      0.474744
      1.93191     16.28679      7.17344        -0.028280      0.464438     -0.472695
      0.00000     14.32804      9.88659        -0.010263      0.281446      0.022942
      0.00000      8.52765      8.51942        -0.006363     -0.276507     -0.017424
      1.93346     14.32804     11.25376        -0.006665      0.271584     -0.021176
      1.93346      8.52765      7.15225        -0.006531     -0.263538      0.025901
      0.00000     10.46111     15.35526        -0.002008     -0.022206      0.062303
      0.00000     12.39458     13.98809        -0.001792      0.026065     -0.055844
      1.93346     10.46111      0.31642        -0.002949     -0.013571     -0.057231
      1.93346     12.39458     12.62092        -0.003200      0.021780      0.057536
     -0.00706     18.28592     15.45195        -0.056764     -1.541802     -0.718814
     -0.00326      4.57566     13.89042        -0.102375      1.471568      0.732665
      1.92798     18.28985      0.22405        -0.054073     -1.693663      0.683399
      1.92850      4.56764     12.71244        -0.024009      1.638285     -0.708786
     -0.00118      6.56795     15.37924        -0.031452     -0.443595     -0.486545
     -0.00174     16.28753     13.96447        -0.046790      0.448708      0.490270
      1.93331      6.56821      0.29446        -0.037979     -0.450175      0.457444
      1.93155     16.28688     12.64332        -0.040810      0.466431     -0.482736
      0.00000     14.32804     15.35526        -0.008868      0.278329      0.035192
      0.00000      8.52765     13.98809        -0.008941     -0.269191     -0.024064
      1.93346     14.32804      0.31642        -0.008633      0.277026     -0.037676
      1.93346      8.52765     12.62092        -0.006114     -0.275750      0.039636
      3.86693     10.46111      4.41792        -0.002112     -0.010796      0.051469
      3.86693     12.39458      3.05075        -0.001711      0.024561     -0.052560
      5.80039     10.46111      5.78509        -0.001751     -0.020411     -0.057322
      5.80039     12.39458      1.68358        -0.002933      0.024587      0.054651
      3.85993     18.28712      4.51347        -0.062194     -1.624145     -0.763114
      3.86192      4.57459      2.95494        -0.092962      1.521026      0.769889
      5.79014     18.28607      5.69346        -0.190848     -1.590407      0.794946
      5.78962      4.58193      1.77443        -0.042718      1.383675     -0.764145
      3.86563      6.56854      4.44066        -0.047289     -0.450723     -0.476850
      3.86560     16.28755      3.02809        -0.053558      0.463975      0.480246
      5.79800      6.56863      5.76246        -0.056857     -0.463825      0.478810
      5.79775     16.28680      1.70545        -0.050062      0.464160     -0.489810
      3.86693     14.32804      4.41792        -0.007876      0.282744      0.021769
      3.86693      8.52765      3.05075        -0.007220     -0.265999     -0.027118
      5.80039     14.32804      5.78509        -0.007938      0.273912     -0.031953
      5.80039      8.52765      1.68358        -0.007854     -0.266718      0.031543
      3.86693     10.46111      9.88659        -0.001885     -0.022336      0.050589
      3.86693     12.39458      8.51942        -0.002406      0.023997     -0.048405
      5.80039     10.46111     11.25376        -0.000248     -0.025039     -0.048830
      5.80039     12.39458      7.15225        -0.001875      0.024680      0.055270
      3.86045     18.28643      9.98105        -0.069266     -1.589852     -0.701480
      3.86244      4.57364      8.42401        -0.096409      1.513065      0.716174
      5.79329     18.28843     11.16236        -0.101855     -1.652529      0.688464
      5.79361      4.57070      7.24363        -0.044126      1.560776     -0.720160
      3.86526      6.56835      9.90907        -0.045687     -0.450260     -0.481985
      3.86519     16.28700      8.49661        -0.061707      0.452482      0.472871
      5.79824      6.56838     11.23181        -0.049360     -0.459942      0.473292
      5.79771     16.28703      7.17497        -0.046838      0.442041     -0.476999
      3.86693     14.32804      9.88659        -0.003882      0.276374      0.026691
      3.86693      8.52765      8.51942        -0.007669     -0.275450     -0.020217
      5.80039     14.32804     11.25376        -0.007408      0.269435     -0.021149
      5.80039      8.52765      7.15225        -0.003374     -0.260459      0.028760
      3.86693     10.46111     15.35526        -0.003318     -0.022974      0.060793
      3.86693     12.39458     13.98809        -0.002414      0.026445     -0.054725
      5.80039     10.46111      0.31642        -0.000544     -0.013587     -0.062230
      5.80039     12.39458     12.62092        -0.001994      0.023096      0.059413
      3.86075     18.28480     15.44952        -0.073447     -1.548619     -0.717324
      3.86231      4.57361     13.89315        -0.094772      1.504050      0.726953
      5.79374     18.28929      0.22406        -0.072399     -1.677084      0.689694
      5.79409      4.56895     12.71316        -0.050030      1.595081     -0.705805
      3.86456      6.56885     15.37833        -0.037955     -0.434150     -0.497679
      3.86514     16.28734     13.96503        -0.049865      0.439847      0.484921
      5.79819      6.56875      0.29285        -0.072678     -0.433661      0.442123
      5.79819     16.28694     12.64382        -0.047408      0.458049     -0.483731
      3.86693     14.32804     15.35526        -0.006006      0.276600      0.035510
      3.86693      8.52765     13.98809        -0.003916     -0.268322     -0.030024
      5.80039     14.32804      0.31642        -0.006738      0.276273     -0.040666
      5.80039      8.52765     12.62092        -0.007509     -0.272323      0.039759
      6.79357     24.99676      8.67774         2.763747     -0.212325      0.056901
     -0.00385      2.92916      3.11974        -0.658972     -1.030526      1.229353
      1.94498      2.93394      1.49570        -0.399461     -1.070178     -1.263682
     -0.01330      2.92585      8.65923         0.481445     -0.532255      1.438716
      1.92259      2.93026      6.97678         0.234273     -0.779710     -1.380544
     -0.01448      2.92599     14.14112         0.660784     -0.470588      1.450253
      1.91916      2.92909     12.44882         0.367001     -0.716705     -1.395038
      3.85440      2.92670      3.21174         0.615692     -0.491576      1.430303
      5.77442      2.92578      1.50453         0.255469     -0.510736     -1.269681
      3.85265      2.92710      8.68158         0.700440     -0.465093      1.440764
      5.78110      2.92752      6.97958         0.397943     -0.627701     -1.378021
      3.85227      2.92652     14.15258         0.748167     -0.441373      1.441810
      5.78200      2.92770     12.44978         0.441636     -0.642494     -1.398404
     -0.00692     19.94958      4.35561        -0.070638      1.065523     -1.355543
      1.93790     19.92194      5.97066        -0.120948      1.089726      1.363720
     -0.01214     19.93554      9.74896         0.476678      0.645003     -1.420083
      1.92060     19.92499     11.42906         0.310360      0.828696      1.417215
     -0.01382     19.93341     15.20238         0.629297      0.554983     -1.440067
      1.91759     19.92684      0.48931         0.418750      0.749736      1.425670
      3.85345     19.93112      4.25647         0.637101      0.587223     -1.468571
      5.76327     19.92733      5.97473         0.500765      0.638034      1.438617
      3.85274     19.93028      9.72457         0.690523      0.538072     -1.429092
      5.77783     19.92721     11.42975         0.459137      0.687872      1.422694
      3.85221     19.93056     15.19081         0.737843      0.490470     -1.440043
      5.78014     19.92711      0.48870         0.503285      0.706101      1.428589
      6.81765      2.57429      2.88014         0.735509      0.168928      0.087975
      1.05692      2.53541      1.72235         0.477086      0.229071     -0.046027
      6.84530      2.54208      8.47426        -0.348426     -0.203125     -0.116715
      1.05394      2.53077      7.19123        -0.138075     -0.070725      0.064182
      6.84981      2.53545     13.96792        -0.518456     -0.261753     -0.140903
      1.05353      2.53016     12.65948        -0.271162     -0.129088      0.083171
      2.98471      2.53349      3.03920        -0.459401     -0.231169     -0.133132
      4.90754      2.52590      1.72465        -0.168081     -0.014703      0.069626
      2.98563      2.53085      8.51553        -0.552677     -0.282655     -0.136973
      4.91644      2.52869      7.19101        -0.305415     -0.128571      0.088120
      2.98609      2.53037     13.98827        -0.598837     -0.291144     -0.145587
      4.91825      2.52910     12.65946        -0.348139     -0.156253      0.095867
      6.86146     20.37425      4.58003         0.169187     -0.234390     -0.015683
      1.05668     20.31913      5.74467         0.275859     -0.098815      0.017761
      6.85729     20.34444      9.93019        -0.332582      0.132268      0.097607
      1.05380     20.32448     11.21461        -0.194701      0.114488     -0.079676
      6.85658     20.33923     15.37446        -0.485098      0.201825      0.122256
      1.05319     20.32495      0.27719        -0.312949      0.147553     -0.099692
      2.98959     20.33549      4.42865        -0.484379      0.218611      0.135808
      4.90630     20.32762      5.74732        -0.431339      0.150411     -0.115788
      2.98936     20.33564      9.88957        -0.535831      0.262977      0.120460
      4.91563     20.32585     11.21577        -0.373229      0.168050     -0.101728
      2.98908     20.33380     15.35461        -0.588993      0.267038      0.136508
      4.91836     20.32593      0.27839        -0.405487      0.184219     -0.109101
      6.44930     27.08781     10.47959        -0.075321     -0.361015      0.114186
      5.87265     26.28384     11.97000         0.011017     -0.314657     -0.464616
      7.54582     26.00433     11.38700        -0.192805      0.217407      0.100492
      7.38587     23.72630     11.31227        -0.220867     -0.196348      0.093091
      5.68604     23.63839     11.87764         0.055923      0.343347     -0.428478
      6.15762     22.87211     10.33303        -0.033917      0.347633      0.136511
      6.27981     27.18108      7.14393        -0.159080     -0.292969     -0.138825
      6.95650     26.15132      5.85073        -0.213951      0.232584      0.015854
      5.22026     26.60431      5.82251         0.106497     -0.405996      0.395478
      5.02863     23.79106      5.74288         0.148841      0.369912      0.412103
      6.81114     23.99260      5.79732        -0.260845     -0.200361      0.007688
      5.98504     23.00139      7.03282        -0.117783      0.286713     -0.117051
      0.12967     26.13458      8.62383        -0.800686     -0.397210      0.063369
      7.68027     23.71476      8.55164        -0.718002      0.523964      0.091575
      6.10348     24.99629     10.23345        -0.734694      0.123546      0.601056
      5.84186     25.10493      7.28578        -0.854240      0.145532     -0.769453
      6.48657     26.13271     11.04675         0.440209      0.858130      0.553170
      6.32110     23.77086     10.96612         0.327729     -1.029229      0.547170
      6.05691     26.30260      6.50164         0.304568      0.938878     -0.585711
      5.89285     23.93498      6.43959         0.201891     -0.987854     -0.694643
 -----------------------------------------------------------------------------------
    total drift:                                0.055779      0.047461      0.027896


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -885.9769673977 eV

  energy  without entropy=     -886.0159420685  energy(sigma->0) =     -885.98995895
 
 d Force = 0.1734002E-01[ 0.102E-02, 0.337E-01]  d Energy = 0.1751300E-01-0.173E-03
 d Force = 0.1412894E+02[ 0.142E+02, 0.141E+02]  d Ewald  = 0.1412952E+02-0.582E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.4965501E+01  (-0.2217900E+03)
 number of electron     596.0000159 magnetization 
 augmentation part       -4.4702302 magnetization 

  free energy =  -0.881011464191E+03  energy without entropy=  -0.881053080419E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.9457195E+01  (-0.1088431E+02)
 number of electron     596.0000149 magnetization 
 augmentation part       -4.7594719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6923
  0.6923

  free energy =  -0.890468658883E+03  energy without entropy=  -0.890504547119E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.6322537E+00  (-0.1743105E+00)
 number of electron     596.0000147 magnetization 
 augmentation part       -4.7763491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1648
  1.1648  1.1648

  free energy =  -0.889836405189E+03  energy without entropy=  -0.889870717112E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.2401354E+00  (-0.3973618E+00)
 number of electron     596.0000147 magnetization 
 augmentation part       -5.1011710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0692
  1.6437  0.9789  0.5849

  free energy =  -0.889596269801E+03  energy without entropy=  -0.889657696049E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1046030E-01  (-0.6633446E-01)
 number of electron     596.0000146 magnetization 
 augmentation part       -5.1819614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0743
  1.9469  0.9337  0.7083  0.7083

  free energy =  -0.889606730102E+03  energy without entropy=  -0.889663706913E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3684433E-01  (-0.1340983E-01)
 number of electron     596.0000146 magnetization 
 augmentation part       -5.1155254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1853
  1.9486  1.2396  1.0184  0.8599  0.8599

  free energy =  -0.889569885768E+03  energy without entropy=  -0.889641775727E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.8801576E-02  (-0.1420916E-01)
 number of electron     596.0000149 magnetization 
 augmentation part       -5.0578920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0666
  2.1591  1.0024  1.0024  0.9253  0.9211  0.3893

  free energy =  -0.889561084192E+03  energy without entropy=  -0.889587421838E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.5599736E-02  (-0.3005990E-02)
 number of electron     596.0000147 magnetization 
 augmentation part       -5.0493009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1520
  2.4879  1.2118  1.2118  0.9605  0.9605  0.8907  0.3409

  free energy =  -0.889555484456E+03  energy without entropy=  -0.889628363984E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.7154903E-03  (-0.6330321E-03)
 number of electron     596.0000147 magnetization 
 augmentation part       -5.0515639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1693
  2.6262  1.4455  1.4455  0.9411  0.9411  0.8922  0.7253  0.3378

  free energy =  -0.889556199946E+03  energy without entropy=  -0.889621508764E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.5195931E-03  (-0.2562234E-03)
 number of electron     596.0000147 magnetization 
 augmentation part       -5.0547243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1958
  2.6361  1.6273  1.6273  0.9627  0.9627  0.9342  0.8368  0.8368  0.3384

  free energy =  -0.889556719539E+03  energy without entropy=  -0.889622115729E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  11)  ---------------------------------------



 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.2788062E-03  (-0.9160391E-04)
 number of electron     596.0000147 magnetization 
 augmentation part       -5.0527367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2138
  2.8005  1.9959  1.5572  1.0074  1.0074  1.0471  0.8599  0.8599  0.6640  0.3390

  free energy =  -0.889556998345E+03  energy without entropy=  -0.889627220680E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.3993170E-04  (-0.7290870E-04)
 number of electron     596.0000148 magnetization 
 augmentation part       -5.0510008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1200
  2.8108  1.9808  1.6126  1.0091  1.0091  1.0338  0.8391  0.8391  0.6115  0.3393
  0.2352

  free energy =  -0.889556958414E+03  energy without entropy=  -0.889630281954E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.4501489E-05  (-0.3044029E-04)
 number of electron     596.0000148 magnetization 
 augmentation part       -5.0514297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0716
  2.9713  2.1638  1.6229  1.0037  1.0037  1.0319  0.7880  0.7880  0.3385  0.5482
  0.5482  0.0509

  free energy =  -0.889556953912E+03  energy without entropy=  -0.889630452937E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.1130936E-03  (-0.7465852E-05)
 number of electron     596.0000148 magnetization 
 augmentation part       -5.0511844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1058
  2.9118  2.1991  1.0397  1.3715  1.0132  1.0132  1.0464  0.8899  0.8899  0.7931
  0.7931  0.3389  0.0755

  free energy =  -0.889556840818E+03  energy without entropy=  -0.889632425759E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3325001E-03  (-0.3940219E-04)
 number of electron     596.0000148 magnetization 
 augmentation part       -5.0508046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2833
  3.0159  2.7652  2.5375  1.5155  1.0896  1.0896  0.9782  0.9782  1.1176  0.8533
  0.8533  0.7567  0.3389  0.0761

  free energy =  -0.889557173318E+03  energy without entropy=  -0.889627658369E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  16)  ---------------------------------------



 eigenvalue-minimisations  :  2192
 total energy-change (2. order) :-0.9161293E-03  (-0.3095369E-03)
 number of electron     596.0000147 magnetization 
 augmentation part       -5.0502512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2346
  3.3528  2.6180  2.6180  1.5110  1.0725  1.0725  0.9706  0.9706  1.1237  0.8339
  0.8339  0.7137  0.3389  0.4127  0.0761

  free energy =  -0.889558089448E+03  energy without entropy=  -0.889620601927E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  17)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2928731E-03  (-0.1096408E-03)
 number of electron     596.0000147 magnetization 
 augmentation part       -5.0488681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1827
  3.4958  2.6335  2.6335  1.4827  1.1487  1.0407  1.0407  0.9709  0.9709  0.8388
  0.8388  0.7276  0.3389  0.3426  0.3426  0.0761

  free energy =  -0.889558382321E+03  energy without entropy=  -0.889620745029E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  18)  ---------------------------------------



 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.3596316E-04  (-0.5401584E-05)
 number of electron     596.0000147 magnetization 
 augmentation part       -5.0486173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1426
  3.3533  2.6175  2.6175  1.4834  1.1549  1.0393  1.0393  0.9674  0.9674  0.8331
  0.8331  0.7199  0.3389  0.5056  0.5056  0.3711  0.0761

  free energy =  -0.889558418284E+03  energy without entropy=  -0.889620703938E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  19)  ---------------------------------------



 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.1339310E-04  (-0.8200452E-06)
 number of electron     596.0000147 magnetization 
 augmentation part       -5.0483693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2199
  2.1423  2.1423  2.6898  2.6898  1.3478  1.3478  1.1393  1.1393  0.9977  0.9977
  1.0056  1.0056  0.8492  0.8492  0.7621  0.3389  0.4384  0.0761

  free energy =  -0.889558404891E+03  energy without entropy=  -0.889620681065E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  20)  ---------------------------------------



 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.7967594E-03  (-0.1836454E-03)
 number of electron     596.0000148 magnetization 
 augmentation part       -5.0466356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1799
  2.2598  2.2598  2.7017  2.7017  1.3551  1.3551  0.9901  0.9901  1.0827  1.0827
  0.9959  0.9959  0.8465  0.8465  0.7577  0.3389  0.3910  0.3910  0.0761

  free energy =  -0.889557608132E+03  energy without entropy=  -0.889626035381E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  21)  ---------------------------------------



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4350311E-04  (-0.5786151E-04)
 number of electron     596.0000148 magnetization 
 augmentation part       -5.0469434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1209
  2.2659  2.2659  2.7058  2.7058  1.3446  1.3446  0.9823  0.9823  1.0867  1.0867
  1.0030  1.0030  0.8466  0.8466  0.7599  0.3389  0.3863  0.3863  0.0761  0.0006

  free energy =  -0.889557651635E+03  energy without entropy=  -0.889626083783E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  22)  ---------------------------------------



 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.6077636E-05  (-0.1321887E-05)
 number of electron     596.0000148 magnetization 
 augmentation part       -5.0469434 magnetization 

  free energy =  -0.889557645557E+03  energy without entropy=  -0.889626071872E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.7988       2 -87.7980       3 -87.7981       4 -87.7978       5 -87.8467
       6 -87.8414       7 -87.8159       8 -87.8381       9 -87.6989      10 -87.6981
      11 -87.6830      12 -87.6812      13 -87.8022      14 -87.8051      15 -87.8004
      16 -87.8080      17 -87.7957      18 -87.7948      19 -87.7957      20 -87.7973
      21 -87.8127      22 -87.8124      23 -87.8046      24 -87.8140      25 -87.6791
      26 -87.6820      27 -87.6783      28 -87.6798      29 -87.7986      30 -87.8003
      31 -87.7970      32 -87.8027      33 -87.7954      34 -87.7953      35 -87.7991
      36 -87.7956      37 -87.8160      38 -87.8097      39 -87.8118      40 -87.8117
      41 -87.6818      42 -87.6776      43 -87.6887      44 -87.6757      45 -87.7988
      46 -87.7994      47 -87.8000      48 -87.7979      49 -87.7971      50 -87.7962
      51 -87.7976      52 -87.7961      53 -87.8186      54 -87.8174      55 -87.8097
      56 -87.8111      57 -87.6821      58 -87.6819      59 -87.6851      60 -87.6789
      61 -87.7991      62 -87.8010      63 -87.7977      64 -87.8021      65 -87.7963
      66 -87.7949      67 -87.7969      68 -87.7956      69 -87.8065      70 -87.8081
      71 -87.8063      72 -87.8097      73 -87.6751      74 -87.6725      75 -87.6782
      76 -87.6743      77 -87.7951      78 -87.7998      79 -87.7977      80 -87.8044
      81 -87.7954      82 -87.7951      83 -87.7962      84 -87.7959      85 -87.8106
      86 -87.8090      87 -87.8093      88 -87.8122      89 -87.6699      90 -87.6737
      91 -87.6686      92 -87.6753      93 -87.7971      94 -87.7941      95 -87.7987
      96 -87.8010      97 -86.3479      98 -74.3100      99 -74.4091     100 -74.4360
     101 -74.4279     102 -74.4540     103 -74.4373     104 -74.4515     105 -74.4068
     106 -74.4682     107 -74.4387     108 -74.4731     109 -74.4474     110 -74.3778
     111 -74.3548     112 -74.4463     113 -74.3968     114 -74.4668     115 -74.4247
     116 -74.4611     117 -74.4295     118 -74.4612     119 -74.4294     120 -74.4779
     121 -74.4291     122 -38.8927     123 -38.7863     124 -38.2126     125 -38.3687
     126 -38.1344     127 -38.3049     128 -38.1628     129 -38.2443     130 -38.1233
     131 -38.2511     132 -38.1069     133 -38.2530     134 -38.2770     135 -38.5727
     136 -38.1649     137 -38.3034     138 -38.1225     139 -38.2642     140 -38.1170
     141 -38.1015     142 -38.0978     143 -38.2081     144 -38.1011     145 -38.2079
     146 -35.2569     147 -35.0004     148 -34.9877     149 -35.0455     150 -35.0464
     151 -35.3687     152 -35.2217     153 -34.8800     154 -34.8653     155 -34.8997
     156 -34.9172     157 -35.1923     158 -33.6214     159 -33.6106     160 -66.0028
     161 -65.8578     162 -52.1615     163 -52.2105     164 -52.0537     165 -52.0569
 
 
 
 E-fermi :   2.0258     XC(G=0):  -6.8475     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.2195      2.00000
      2     -19.1148      2.00000
      3     -19.1082      2.00000
      4     -19.0919      2.00000
      5     -19.0791      2.00000
      6     -19.0717      2.00000
      7     -18.7499      2.00000
      8     -18.6738      2.00000
      9     -18.6649      2.00000
     10     -18.6569      2.00000
     11     -18.6535      2.00000
     12     -18.6333      2.00000
     13     -18.6291      2.00000
     14     -18.6062      2.00000
     15     -18.5895      2.00000
     16     -18.5849      2.00000
     17     -18.5813      2.00000
     18     -18.5806      2.00000
     19     -18.2343      2.00000
     20     -18.2082      2.00000
     21     -18.1981      2.00000
     22     -18.1859      2.00000
     23     -18.1801      2.00000
     24     -18.1636      2.00000
     25     -15.4480      2.00000
     26     -15.1777      2.00000
     27     -10.6627      2.00000
     28     -10.5551      2.00000
     29     -10.3271      2.00000
     30      -9.9226      2.00000
     31      -9.8591      2.00000
     32      -9.8585      2.00000
     33      -9.4844      2.00000
     34      -9.4824      2.00000
     35      -9.4619      2.00000
     36      -9.0891      2.00000
     37      -9.0869      2.00000
     38      -8.8643      2.00000
     39      -8.7295      2.00000
     40      -8.6378      2.00000
     41      -8.6338      2.00000
     42      -8.4759      2.00000
     43      -8.4753      2.00000
     44      -8.3270      2.00000
     45      -8.3237      2.00000
     46      -8.2720      2.00000
     47      -8.2671      2.00000
     48      -8.1625      2.00000
     49      -8.1551      2.00000
     50      -8.1442      2.00000
     51      -8.1426      2.00000
     52      -8.1356      2.00000
     53      -8.1329      2.00000
     54      -8.1308      2.00000
     55      -8.1298      2.00000
     56      -8.0779      2.00000
     57      -8.0755      2.00000
     58      -7.9752      2.00000
     59      -7.9650      2.00000
     60      -7.8111      2.00000
     61      -7.8042      2.00000
     62      -7.7961      2.00000
     63      -7.7949      2.00000
     64      -7.6477      2.00000
     65      -7.6369      2.00000
     66      -7.5347      2.00000
     67      -7.5280      2.00000
     68      -7.5227      2.00000
     69      -7.5187      2.00000
     70      -7.4945      2.00000
     71      -7.2055      2.00000
     72      -7.2023      2.00000
     73      -7.1361      2.00000
     74      -7.1343      2.00000
     75      -7.1304      2.00000
     76      -7.1289      2.00000
     77      -6.8977      2.00000
     78      -6.6700      2.00000
     79      -6.6442      2.00000
     80      -6.6401      2.00000
     81      -6.6255      2.00000
     82      -6.6080      2.00000
     83      -6.5988      2.00000
     84      -6.5926      2.00000
     85      -6.5903      2.00000
     86      -6.5888      2.00000
     87      -6.5865      2.00000
     88      -6.5626      2.00000
     89      -6.5528      2.00000
     90      -6.5200      2.00000
     91      -6.1911      2.00000
     92      -6.1418      2.00000
     93      -6.0266      2.00000
     94      -6.0152      2.00000
     95      -6.0024      2.00000
     96      -5.9979      2.00000
     97      -5.9936      2.00000
     98      -5.9898      2.00000
     99      -5.6140      2.00000
    100      -5.6102      2.00000
    101      -5.6082      2.00000
    102      -5.4658      2.00000
    103      -5.4593      2.00000
    104      -5.4356      2.00000
    105      -5.4308      2.00000
    106      -5.4222      2.00000
    107      -5.4190      2.00000
    108      -5.3563      2.00000
    109      -5.3290      2.00000
    110      -5.2353      2.00000
    111      -5.2347      2.00000
    112      -5.2345      2.00000
    113      -5.2334      2.00000
    114      -5.1254      2.00000
    115      -5.1106      2.00000
    116      -5.0627      2.00000
    117      -5.0603      2.00000
    118      -5.0446      2.00000
    119      -5.0428      2.00000
    120      -5.0396      2.00000
    121      -5.0368      2.00000
    122      -5.0116      2.00000
    123      -5.0032      2.00000
    124      -4.9935      2.00000
    125      -4.9886      2.00000
    126      -4.9498      2.00000
    127      -4.8820      2.00000
    128      -4.8442      2.00000
    129      -4.7428      2.00000
    130      -4.7405      2.00000
    131      -4.6232      2.00000
    132      -4.5314      2.00000
    133      -4.5095      2.00000
    134      -4.3574      2.00000
    135      -4.2184      2.00000
    136      -4.2171      2.00000
    137      -4.2135      2.00000
    138      -4.2125      2.00000
    139      -4.2072      2.00000
    140      -4.1991      2.00000
    141      -4.1507      2.00000
    142      -4.1028      2.00000
    143      -4.1004      2.00000
    144      -3.8682      2.00000
    145      -3.7931      2.00000
    146      -3.7905      2.00000
    147      -3.6572      2.00000
    148      -3.6485      2.00000
    149      -3.5552      2.00000
    150      -3.2151      2.00000
    151      -3.2097      2.00000
    152      -3.1906      2.00000
    153      -3.1234      2.00000
    154      -3.1126      2.00000
    155      -3.0261      2.00000
    156      -2.9539      2.00000
    157      -2.9478      2.00000
    158      -2.9411      2.00000
    159      -2.9361      2.00000
    160      -2.9039      2.00000
    161      -2.8960      2.00000
    162      -2.8894      2.00000
    163      -2.8846      2.00000
    164      -2.7576      2.00000
    165      -2.6816      2.00000
    166      -2.6075      2.00000
    167      -2.5680      2.00000
    168      -2.5617      2.00000
    169      -2.5539      2.00000
    170      -2.5499      2.00000
    171      -2.5450      2.00000
    172      -2.5358      2.00000
    173      -2.5342      2.00000
    174      -2.5253      2.00000
    175      -2.4026      2.00000
    176      -2.3951      2.00000
    177      -2.3525      2.00000
    178      -2.3503      2.00000
    179      -2.1970      2.00000
    180      -2.1957      2.00000
    181      -2.1906      2.00000
    182      -2.1792      2.00000
    183      -2.1775      2.00000
    184      -2.1764      2.00000
    185      -2.1746      2.00000
    186      -2.1235      2.00000
    187      -2.0672      2.00000
    188      -2.0217      2.00000
    189      -2.0133      2.00000
    190      -1.9896      2.00000
    191      -1.9849      2.00000
    192      -1.9843      2.00000
    193      -1.9824      2.00000
    194      -1.9796      2.00000
    195      -1.9570      2.00000
    196      -1.9394      2.00000
    197      -1.8476      2.00000
    198      -1.8430      2.00000
    199      -1.7694      2.00000
    200      -1.6991      2.00000
    201      -1.6915      2.00000
    202      -1.6790      2.00000
    203      -1.6694      2.00000
    204      -1.6445      2.00000
    205      -1.6405      2.00000
    206      -1.6325      2.00000
    207      -1.6271      2.00000
    208      -1.6098      2.00000
    209      -1.6011      2.00000
    210      -1.5861      2.00000
    211      -1.5552      2.00000
    212      -1.5429      2.00000
    213      -1.5362      2.00000
    214      -1.5174      2.00000
    215      -1.5082      2.00000
    216      -1.5002      2.00000
    217      -1.4853      2.00000
    218      -1.4692      2.00000
    219      -1.4600      2.00000
    220      -1.4120      2.00000
    221      -1.3912      2.00000
    222      -1.3897      2.00000
    223      -1.3406      2.00000
    224      -1.3402      2.00000
    225      -1.3222      2.00000
    226      -1.2187      2.00000
    227      -1.1662      2.00000
    228      -1.1646      2.00000
    229      -1.1644      2.00000
    230      -1.1599      2.00000
    231      -1.1586      2.00000
    232      -1.1558      2.00000
    233      -1.0525      2.00000
    234      -1.0467      2.00000
    235      -1.0303      2.00000
    236      -0.9912      2.00000
    237      -0.9842      2.00000
    238      -0.9816      2.00000
    239      -0.9446      2.00000
    240      -0.9436      2.00000
    241      -0.9419      2.00000
    242      -0.9379      2.00000
    243      -0.9105      2.00000
    244      -0.9099      2.00000
    245      -0.8195      2.00000
    246      -0.7927      2.00000
    247      -0.6216      2.00000
    248      -0.6205      2.00000
    249      -0.5896      2.00000
    250      -0.5567      2.00000
    251      -0.5393      2.00000
    252      -0.5354      2.00000
    253      -0.5340      2.00000
    254      -0.5313      2.00000
    255      -0.5300      2.00000
    256      -0.4339      2.00000
    257      -0.4337      2.00000
    258      -0.4204      2.00000
    259      -0.4174      2.00000
    260      -0.2858      2.00000
    261      -0.2800      2.00000
    262      -0.2769      2.00000
    263      -0.2752      2.00000
    264      -0.2721      2.00000
    265      -0.2660      2.00000
    266      -0.2445      2.00000
    267      -0.2298      2.00000
    268      -0.2016      2.00000
    269      -0.0939      2.00000
    270      -0.0339      2.00000
    271      -0.0301      2.00000
    272      -0.0201      2.00000
    273      -0.0178      2.00000
    274       0.0696      2.00000
    275       0.0703      2.00000
    276       0.2240      2.00000
    277       0.2240      2.00000
    278       0.2500      2.00000
    279       0.2518      2.00000
    280       0.3138      2.00000
    281       0.3141      2.00000
    282       0.3285      2.00000
    283       0.4284      2.00000
    284       0.4341      2.00000
    285       0.4511      2.00000
    286       0.4571      2.00000
    287       0.5221      2.00000
    288       0.6126      2.00000
    289       0.6985      2.00000
    290       0.6991      2.00000
    291       0.7734      2.00000
    292       0.7736      2.00000
    293       0.8475      2.00000
    294       1.1393      2.00000
    295       1.1767      2.00000
    296       1.2804      2.00000
    297       1.6462      2.02190
    298       1.8467      2.02123
    299       2.1656      0.08096
    300       2.2031     -0.01785
    301       2.2079     -0.02631
    302       2.2122     -0.03311
    303       2.4184     -0.01800
    304       2.4203     -0.01747
    305       2.4861     -0.00538
    306       2.4895     -0.00501
    307       2.4985     -0.00417
    308       2.6723     -0.00005
    309       2.6781     -0.00004
    310       2.8522     -0.00000
    311       2.8811     -0.00000
    312       3.0276     -0.00000
    313       3.0314     -0.00000
    314       3.0871     -0.00000
    315       3.0879     -0.00000
    316       3.1451     -0.00000
    317       3.1465     -0.00000
    318       3.2394     -0.00000
    319       3.2446     -0.00000
    320       3.2500     -0.00000
    321       3.2531     -0.00000
    322       3.2681     -0.00000
    323       3.2696     -0.00000
    324       3.2982     -0.00000
    325       3.3298     -0.00000
    326       3.3340     -0.00000
    327       3.4083     -0.00000
    328       3.4095     -0.00000
    329       3.4115     -0.00000
    330       3.4122     -0.00000
    331       3.4178     -0.00000
    332       3.4256     -0.00000
    333       3.4418     -0.00000
    334       3.4440     -0.00000
    335       3.4475     -0.00000
    336       3.4493     -0.00000
    337       3.4626     -0.00000
    338       3.4652     -0.00000
    339       3.5881     -0.00000
    340       3.5891     -0.00000
    341       3.6858     -0.00000
    342       3.6887     -0.00000
    343       3.7769     -0.00000
    344       3.7853     -0.00000
    345       3.8664     -0.00000
    346       3.8772     -0.00000
    347       3.8789     -0.00000
    348       3.8864     -0.00000
    349       3.9642     -0.00000
    350       3.9669     -0.00000
    351       3.9731     -0.00000
    352       3.9775     -0.00000
    353       3.9785     -0.00000
    354       4.0729     -0.00000
    355       4.1957     -0.00000
    356       4.2703     -0.00000
    357       4.3852     -0.00000
    358       4.3884     -0.00000
    359       4.3893     -0.00000
    360       4.3923     -0.00000
    361       4.3941     -0.00000
    362       4.4010     -0.00000
    363       4.4417     -0.00000
    364       4.5143     -0.00000
    365       4.5169     -0.00000
    366       4.5814     -0.00000
    367       4.6013     -0.00000
    368       4.6075     -0.00000
    369       4.7040     -0.00000
    370       4.7059     -0.00000
    371       4.7152     -0.00000
    372       4.7171     -0.00000
    373       4.7395     -0.00000
    374       4.7995     -0.00000
    375       4.8061     -0.00000
    376       4.8151     -0.00000
    377       4.8236     -0.00000
    378       4.8256     -0.00000
    379       4.8292     -0.00000
    380       4.8525     -0.00000
    381       4.9625     -0.00000
    382       4.9657     -0.00000
    383       5.0426     -0.00000
    384       5.0597     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.1312      2.00000
      2     -19.0087      2.00000
      3     -18.9945      2.00000
      4     -18.9789      2.00000
      5     -18.9561      2.00000
      6     -18.9555      2.00000
      7     -18.9483      2.00000
      8     -18.9479      2.00000
      9     -18.9387      2.00000
     10     -18.9303      2.00000
     11     -18.9252      2.00000
     12     -18.9203      2.00000
     13     -18.4490      2.00000
     14     -18.3400      2.00000
     15     -18.3335      2.00000
     16     -18.3218      2.00000
     17     -18.3130      2.00000
     18     -18.3099      2.00000
     19     -18.3075      2.00000
     20     -18.3027      2.00000
     21     -18.3004      2.00000
     22     -18.2956      2.00000
     23     -18.2916      2.00000
     24     -18.2534      2.00000
     25     -15.4480      2.00000
     26     -15.1776      2.00000
     27     -10.6626      2.00000
     28     -10.5551      2.00000
     29      -9.7975      2.00000
     30      -9.7961      2.00000
     31      -9.4013      2.00000
     32      -9.3958      2.00000
     33      -9.3547      2.00000
     34      -9.3537      2.00000
     35      -9.3528      2.00000
     36      -9.3524      2.00000
     37      -8.9896      2.00000
     38      -8.9862      2.00000
     39      -8.9825      2.00000
     40      -8.9810      2.00000
     41      -8.9592      2.00000
     42      -8.9520      2.00000
     43      -8.7295      2.00000
     44      -8.6176      2.00000
     45      -8.6136      2.00000
     46      -8.6083      2.00000
     47      -8.6068      2.00000
     48      -8.3853      2.00000
     49      -8.3794      2.00000
     50      -8.2002      2.00000
     51      -8.1950      2.00000
     52      -8.1943      2.00000
     53      -8.1908      2.00000
     54      -8.1599      2.00000
     55      -8.0716      2.00000
     56      -8.0705      2.00000
     57      -8.0697      2.00000
     58      -8.0688      2.00000
     59      -7.8626      2.00000
     60      -7.8599      2.00000
     61      -7.8555      2.00000
     62      -7.8520      2.00000
     63      -7.7030      2.00000
     64      -7.6993      2.00000
     65      -7.6772      2.00000
     66      -7.6760      2.00000
     67      -7.6754      2.00000
     68      -7.6745      2.00000
     69      -7.6292      2.00000
     70      -7.6274      2.00000
     71      -7.6245      2.00000
     72      -7.6213      2.00000
     73      -7.0494      2.00000
     74      -7.0469      2.00000
     75      -6.8745      2.00000
     76      -6.8609      2.00000
     77      -6.8294      2.00000
     78      -6.8282      2.00000
     79      -6.7465      2.00000
     80      -6.7226      2.00000
     81      -6.7183      2.00000
     82      -6.7158      2.00000
     83      -6.6970      2.00000
     84      -6.6896      2.00000
     85      -6.6837      2.00000
     86      -6.6757      2.00000
     87      -6.5824      2.00000
     88      -6.5801      2.00000
     89      -6.4088      2.00000
     90      -6.4067      2.00000
     91      -6.1414      2.00000
     92      -6.0176      2.00000
     93      -6.0168      2.00000
     94      -5.9628      2.00000
     95      -5.9618      2.00000
     96      -5.6537      2.00000
     97      -5.6488      2.00000
     98      -5.6422      2.00000
     99      -5.6374      2.00000
    100      -5.5333      2.00000
    101      -5.5272      2.00000
    102      -5.5193      2.00000
    103      -5.5139      2.00000
    104      -5.3792      2.00000
    105      -5.3780      2.00000
    106      -5.1838      2.00000
    107      -5.1652      2.00000
    108      -5.1601      2.00000
    109      -5.1552      2.00000
    110      -5.0355      2.00000
    111      -5.0351      2.00000
    112      -5.0336      2.00000
    113      -5.0330      2.00000
    114      -4.8764      2.00000
    115      -4.8754      2.00000
    116      -4.8709      2.00000
    117      -4.8670      2.00000
    118      -4.6856      2.00000
    119      -4.6792      2.00000
    120      -4.6288      2.00000
    121      -4.6160      2.00000
    122      -4.6152      2.00000
    123      -4.6140      2.00000
    124      -4.6121      2.00000
    125      -4.5355      2.00000
    126      -4.5317      2.00000
    127      -4.5288      2.00000
    128      -4.5245      2.00000
    129      -4.3636      2.00000
    130      -4.3614      2.00000
    131      -4.3553      2.00000
    132      -4.3522      2.00000
    133      -4.3431      2.00000
    134      -4.1998      2.00000
    135      -4.1517      2.00000
    136      -4.0687      2.00000
    137      -4.0553      2.00000
    138      -4.0230      2.00000
    139      -4.0192      2.00000
    140      -4.0108      2.00000
    141      -4.0049      2.00000
    142      -3.8678      2.00000
    143      -3.6059      2.00000
    144      -3.5945      2.00000
    145      -3.5753      2.00000
    146      -3.5742      2.00000
    147      -3.5687      2.00000
    148      -3.5666      2.00000
    149      -3.1002      2.00000
    150      -3.0985      2.00000
    151      -3.0984      2.00000
    152      -3.0977      2.00000
    153      -3.0535      2.00000
    154      -3.0411      2.00000
    155      -3.0257      2.00000
    156      -3.0084      2.00000
    157      -2.9975      2.00000
    158      -2.9856      2.00000
    159      -2.9828      2.00000
    160      -2.9800      2.00000
    161      -2.9725      2.00000
    162      -2.8793      2.00000
    163      -2.8741      2.00000
    164      -2.8722      2.00000
    165      -2.8644      2.00000
    166      -2.8613      2.00000
    167      -2.8589      2.00000
    168      -2.7579      2.00000
    169      -2.7114      2.00000
    170      -2.7103      2.00000
    171      -2.6070      2.00000
    172      -2.5045      2.00000
    173      -2.5033      2.00000
    174      -2.5015      2.00000
    175      -2.4997      2.00000
    176      -2.3582      2.00000
    177      -2.3557      2.00000
    178      -2.2841      2.00000
    179      -2.2816      2.00000
    180      -2.2812      2.00000
    181      -2.2787      2.00000
    182      -2.2754      2.00000
    183      -2.2747      2.00000
    184      -2.1880      2.00000
    185      -2.1813      2.00000
    186      -2.1789      2.00000
    187      -2.1779      2.00000
    188      -2.1713      2.00000
    189      -2.0641      2.00000
    190      -2.0556      2.00000
    191      -2.0424      2.00000
    192      -2.0352      2.00000
    193      -2.0337      2.00000
    194      -2.0290      2.00000
    195      -2.0254      2.00000
    196      -1.9395      2.00000
    197      -1.9305      2.00000
    198      -1.9123      2.00000
    199      -1.9054      2.00000
    200      -1.8879      2.00000
    201      -1.8729      2.00000
    202      -1.8559      2.00000
    203      -1.8435      2.00000
    204      -1.8425      2.00000
    205      -1.8367      2.00000
    206      -1.8333      2.00000
    207      -1.8234      2.00000
    208      -1.8193      2.00000
    209      -1.7969      2.00000
    210      -1.7879      2.00000
    211      -1.7575      2.00000
    212      -1.7382      2.00000
    213      -1.7265      2.00000
    214      -1.7221      2.00000
    215      -1.7122      2.00000
    216      -1.6935      2.00000
    217      -1.6137      2.00000
    218      -1.6094      2.00000
    219      -1.6035      2.00000
    220      -1.5973      2.00000
    221      -1.5603      2.00000
    222      -1.5480      2.00000
    223      -1.5300      2.00000
    224      -1.5275      2.00000
    225      -1.5220      2.00000
    226      -1.5134      2.00000
    227      -1.4544      2.00000
    228      -1.4541      2.00000
    229      -1.4470      2.00000
    230      -1.4420      2.00000
    231      -1.4391      2.00000
    232      -1.4300      2.00000
    233      -1.4016      2.00000
    234      -1.3876      2.00000
    235      -1.2007      2.00000
    236      -1.1996      2.00000
    237      -1.1987      2.00000
    238      -1.1957      2.00000
    239      -1.1906      2.00000
    240      -1.1888      2.00000
    241      -1.0684      2.00000
    242      -1.0670      2.00000
    243      -1.0651      2.00000
    244      -1.0616      2.00000
    245      -1.0598      2.00000
    246      -1.0571      2.00000
    247      -1.0336      2.00000
    248      -1.0258      2.00000
    249      -1.0021      2.00000
    250      -0.9971      2.00000
    251      -0.9812      2.00000
    252      -0.7920      2.00000
    253      -0.6827      2.00000
    254      -0.6769      2.00000
    255      -0.6718      2.00000
    256      -0.6714      2.00000
    257      -0.6713      2.00000
    258      -0.6707      2.00000
    259      -0.6273      2.00000
    260      -0.6267      2.00000
    261      -0.6256      2.00000
    262      -0.6252      2.00000
    263      -0.5496      2.00000
    264      -0.5483      2.00000
    265      -0.5439      2.00000
    266      -0.5438      2.00000
    267      -0.4007      2.00000
    268      -0.3979      2.00000
    269      -0.3189      2.00000
    270      -0.3172      2.00000
    271      -0.3128      2.00000
    272      -0.3115      2.00000
    273      -0.2313      2.00000
    274      -0.2248      2.00000
    275      -0.0713      2.00000
    276      -0.0704      2.00000
    277      -0.0660      2.00000
    278      -0.0623      2.00000
    279       0.0939      2.00000
    280       0.0997      2.00000
    281       0.1016      2.00000
    282       0.1097      2.00000
    283       0.3024      2.00000
    284       0.3057      2.00000
    285       0.3110      2.00000
    286       0.3142      2.00000
    287       0.4331      2.00000
    288       0.4378      2.00000
    289       0.4775      2.00000
    290       0.4793      2.00000
    291       0.4832      2.00000
    292       0.4862      2.00000
    293       0.6423      2.00000
    294       0.6457      2.00000
    295       0.6516      2.00000
    296       0.6568      2.00000
    297       1.6543      2.02463
    298       1.8499      2.01542
    299       2.4140     -0.01926
    300       2.4202     -0.01749
    301       2.7236     -0.00001
    302       2.7272     -0.00001
    303       2.9794     -0.00000
    304       2.9824     -0.00000
    305       3.0607     -0.00000
    306       3.0698     -0.00000
    307       3.0746     -0.00000
    308       3.0816     -0.00000
    309       3.0851     -0.00000
    310       3.0883     -0.00000
    311       3.2874     -0.00000
    312       3.2931     -0.00000
    313       3.2935     -0.00000
    314       3.2943     -0.00000
    315       3.3949     -0.00000
    316       3.3995     -0.00000
    317       3.4020     -0.00000
    318       3.4023     -0.00000
    319       3.4531     -0.00000
    320       3.4537     -0.00000
    321       3.4546     -0.00000
    322       3.4563     -0.00000
    323       3.5585     -0.00000
    324       3.5625     -0.00000
    325       3.6974     -0.00000
    326       3.7092     -0.00000
    327       3.7135     -0.00000
    328       3.7165     -0.00000
    329       3.9030     -0.00000
    330       3.9125     -0.00000
    331       3.9143     -0.00000
    332       3.9167     -0.00000
    333       4.0062     -0.00000
    334       4.0166     -0.00000
    335       4.1191     -0.00000
    336       4.1212     -0.00000
    337       4.1639     -0.00000
    338       4.1709     -0.00000
    339       4.1989     -0.00000
    340       4.1996     -0.00000
    341       4.2553     -0.00000
    342       4.2588     -0.00000
    343       4.2639     -0.00000
    344       4.2644     -0.00000
    345       4.3540     -0.00000
    346       4.3555     -0.00000
    347       4.3562     -0.00000
    348       4.3583     -0.00000
    349       4.5250     -0.00000
    350       4.5355     -0.00000
    351       4.5685     -0.00000
    352       4.5720     -0.00000
    353       4.5752     -0.00000
    354       4.5757     -0.00000
    355       4.6314     -0.00000
    356       4.6402     -0.00000
    357       4.8657     -0.00000
    358       4.8682     -0.00000
    359       4.8691     -0.00000
    360       4.8697     -0.00000
    361       4.9090     -0.00000
    362       4.9109     -0.00000
    363       4.9158     -0.00000
    364       4.9182     -0.00000
    365       4.9229     -0.00000
    366       4.9282     -0.00000
    367       4.9298     -0.00000
    368       4.9301     -0.00000
    369       5.0022     -0.00000
    370       5.0036     -0.00000
    371       5.0061     -0.00000
    372       5.0123     -0.00000
    373       5.0591     -0.00000
    374       5.0645     -0.00000
    375       5.1867     -0.00000
    376       5.1872     -0.00000
    377       5.1918     -0.00000
    378       5.1942     -0.00000
    379       5.3976     -0.00000
    380       5.3982     -0.00000
    381       5.3998     -0.00000
    382       5.4027     -0.00000
    383       5.5902     -0.00000
    384       5.6211     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.949  26.441  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.441  36.898  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.258   0.000   0.000   7.939   0.000   0.000
 -0.000  -0.000   0.000   4.258  -0.000   0.000   7.939  -0.000
 -0.000  -0.000   0.000  -0.000   4.258   0.000  -0.000   7.938
 -0.000  -0.000   7.939   0.000   0.000  14.811   0.000   0.000
 -0.000  -0.000   0.000   7.939  -0.000   0.000  14.811  -0.000
 -0.000  -0.000   0.000  -0.000   7.938   0.000  -0.000  14.810
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.002  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.881   0.001  -0.003   0.000   0.000  -0.000   0.000
  0.002   0.001   2.891  -0.003  -0.000  -0.648   0.000   0.000
 -0.002  -0.003  -0.003   2.893   0.000   0.000  -0.647  -0.000
 -0.000   0.000  -0.000   0.000   2.936   0.000  -0.000  -0.653
 -0.001   0.000  -0.648   0.000   0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.647  -0.000  -0.000   0.153   0.000
 -0.000   0.000   0.000  -0.000  -0.653  -0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   18894.02284-25182.94321 14962.08746    65.38746     7.56653   125.05140
  Hartree 25325.89085-17737.10437 22923.81060    37.80617     7.05258    84.12080
  E(xc)   -2174.25316 -2169.56279 -2176.07015     0.06710     0.00798     0.15707
  Local  -51571.19281 35608.05546-45499.09324   -99.18229   -17.06025  -204.19011
  n-local  3029.75731  2994.90672  2943.21895     0.76153     0.13306     0.58395
  augment  -410.73764  -401.64906  -380.63570    -0.17598     0.09085    -0.21749
  Kinetic  6694.98859  6524.81227  6978.74772    -3.57451    -0.14264    -4.85617
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       50.8269770   -101.1339809     14.4166499      1.0894826     -2.3518933      0.6494668
  in kB       22.5451381    -44.8596335      6.3947412      0.4832579     -1.0432208      0.2880817
  external PRESSURE =      -5.3065848 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.835E-02 0.271E+02 0.149E+01   0.112E-01 -.271E+02 -.151E+01   -.473E-02 -.716E-01 0.848E-01   0.356E-04 0.603E-03 -.143E-03
   -.124E-01 -.171E+02 0.174E+01   0.141E-01 0.170E+02 -.173E+01   -.438E-02 0.840E-01 -.861E-01   0.549E-04 -.272E-02 -.176E-03
   0.216E-01 0.271E+02 0.167E+01   -.176E-01 -.270E+02 -.165E+01   -.605E-02 -.799E-01 -.922E-01   -.392E-04 0.560E-03 -.122E-02
   0.309E-01 -.174E+02 0.607E+00   -.278E-01 0.174E+02 -.623E+00   -.554E-02 0.762E-01 0.859E-01   -.637E-05 -.258E-02 0.895E-03
   -.262E+01 -.838E+02 0.453E+02   0.212E+01 0.830E+02 -.400E+02   0.489E+00 0.146E+01 -.634E+01   0.366E-03 -.287E-01 -.305E-03
   -.548E+01 0.997E+02 -.222E+02   0.490E+01 -.989E+02 0.171E+02   0.382E+00 -.176E+01 0.614E+01   0.375E-03 0.278E-01 -.175E-02
   -.274E+01 -.786E+02 -.935E+01   0.222E+01 0.779E+02 0.442E+01   0.439E+00 0.142E+01 0.602E+01   -.526E-03 -.321E-01 -.729E-02
   -.261E+01 0.103E+03 0.271E+02   0.216E+01 -.102E+03 -.221E+02   0.318E+00 -.167E+01 -.604E+01   -.300E-03 0.276E-01 0.388E-02
   -.216E+00 0.114E+03 0.107E+01   0.219E+00 -.114E+03 -.809E+00   -.498E-01 0.251E+00 -.409E+00   0.192E-03 0.117E-01 -.169E-02
   -.278E+00 -.107E+03 0.809E+01   0.245E+00 0.107E+03 -.844E+01   -.112E-01 -.122E+00 0.557E+00   0.238E-03 -.133E-01 0.336E-03
   0.211E+00 0.111E+03 0.710E+01   -.216E+00 -.111E+03 -.732E+01   -.295E-01 0.410E+00 0.331E+00   -.208E-03 0.121E-01 -.997E-03
   0.317E+00 -.108E+03 -.597E+00   -.332E+00 0.108E+03 0.820E+00   -.351E-01 -.377E+00 -.327E+00   0.246E-04 -.136E-01 0.605E-03
   -.804E-01 -.591E+02 0.600E+01   0.893E-01 0.588E+02 -.555E+01   -.164E-01 0.725E+00 -.495E+00   0.194E-03 -.738E-02 -.968E-03
   -.443E-01 0.701E+02 -.534E+00   0.560E-01 -.698E+02 0.997E-01   -.153E-01 -.679E+00 0.470E+00   0.400E-04 0.488E-02 0.864E-04
   0.101E+00 -.570E+02 0.140E+01   -.884E-01 0.567E+02 -.184E+01   -.183E-01 0.658E+00 0.459E+00   0.274E-04 -.757E-02 -.102E-02
   0.698E-01 0.704E+02 0.290E+01   -.506E-01 -.701E+02 -.244E+01   -.217E-01 -.690E+00 -.481E+00   -.635E-04 0.492E-02 0.397E-03
   -.604E-02 0.271E+02 -.779E+00   0.104E-01 -.270E+02 0.755E+00   -.675E-02 -.818E-01 0.869E-01   -.254E-04 0.622E-03 0.414E-04
   -.194E-01 -.150E+02 0.416E+00   0.204E-01 0.150E+02 -.385E+00   -.432E-02 0.801E-01 -.915E-01   0.144E-04 -.304E-02 -.150E-02
   0.588E-02 0.271E+02 -.116E+01   -.599E-02 -.271E+02 0.119E+01   -.404E-02 -.776E-01 -.923E-01   -.310E-04 0.628E-03 -.204E-03
   0.220E-01 -.152E+02 0.114E+01   -.202E-01 0.152E+02 -.115E+01   -.459E-02 0.817E-01 0.846E-01   -.481E-04 -.287E-02 -.972E-03
   -.332E+01 -.667E+02 0.186E+02   0.283E+01 0.662E+02 -.136E+02   0.458E+00 0.996E+00 -.604E+01   -.219E-03 -.429E-01 0.136E-02
   -.291E+01 0.834E+02 -.234E+02   0.240E+01 -.829E+02 0.184E+02   0.454E+00 -.104E+01 0.595E+01   0.134E-03 0.332E-01 -.606E-02
   -.317E+01 -.746E+02 -.354E+02   0.265E+01 0.740E+02 0.305E+02   0.455E+00 0.115E+01 0.600E+01   -.922E-04 -.373E-01 -.188E-02
   -.233E+01 0.870E+02 0.294E+02   0.183E+01 -.863E+02 -.244E+02   0.417E+00 -.118E+01 -.600E+01   -.661E-04 0.291E-01 -.136E-02
   -.184E+00 0.109E+03 -.473E+01   0.167E+00 -.109E+03 0.495E+01   -.339E-01 0.360E+00 -.346E+00   0.122E-03 0.140E-01 -.121E-02
   -.547E+00 -.939E+02 0.357E+01   0.513E+00 0.943E+02 -.381E+01   -.200E-01 -.321E+00 0.394E+00   0.171E-03 -.160E-01 -.745E-03
   -.246E-01 0.110E+03 -.265E+00   0.145E-01 -.110E+03 0.355E-01   -.223E-01 0.390E+00 0.323E+00   -.629E-04 0.140E-01 0.913E-03
   0.139E+00 -.951E+02 0.135E+01   -.127E+00 0.956E+02 -.111E+01   -.509E-01 -.400E+00 -.308E+00   -.685E-04 -.154E-01 -.272E-02
   -.943E-01 -.554E+02 0.772E+00   0.109E+00 0.551E+02 -.333E+00   -.195E-01 0.689E+00 -.477E+00   0.211E-04 -.791E-02 -.547E-03
   -.417E-01 0.678E+02 -.187E+01   0.585E-01 -.675E+02 0.146E+01   -.213E-01 -.664E+00 0.463E+00   0.901E-04 0.573E-02 -.101E-02
   0.560E-02 -.564E+02 -.496E+01   0.105E-01 0.561E+02 0.453E+01   -.222E-01 0.658E+00 0.467E+00   -.194E-05 -.787E-02 0.260E-03
   0.371E-01 0.680E+02 0.348E+01   -.241E-01 -.677E+02 -.303E+01   -.186E-01 -.667E+00 -.470E+00   -.829E-05 0.558E-02 -.147E-02
   -.758E-02 0.272E+02 -.113E+01   0.746E-02 -.271E+02 0.110E+01   -.313E-02 -.786E-01 0.103E+00   0.269E-04 0.562E-03 0.151E-02
   -.884E-02 -.167E+02 -.176E+01   0.122E-01 0.166E+02 0.178E+01   -.557E-02 0.837E-01 -.913E-01   0.510E-04 -.301E-02 0.323E-03
   0.208E-01 0.272E+02 -.977E-01   -.191E-01 -.271E+02 0.104E+00   -.476E-02 -.820E-01 -.860E-01   0.143E-04 0.463E-03 0.706E-03
   0.747E-02 -.161E+02 -.216E+01   -.608E-02 0.160E+02 0.214E+01   -.456E-02 0.751E-01 0.973E-01   -.384E-04 -.313E-02 0.793E-03
   -.158E+01 -.932E+02 0.155E+02   0.109E+01 0.926E+02 -.106E+02   0.466E+00 0.992E+00 -.598E+01   -.545E-04 -.333E-01 0.764E-02
   -.183E+01 0.955E+02 -.316E+02   0.134E+01 -.950E+02 0.267E+02   0.446E+00 -.940E+00 0.592E+01   -.750E-04 0.311E-01 0.119E-03
   -.200E+01 -.965E+02 -.268E+02   0.149E+01 0.959E+02 0.218E+02   0.453E+00 0.112E+01 0.598E+01   0.116E-03 -.284E-01 0.286E-02
   -.246E+01 0.933E+02 0.161E+02   0.195E+01 -.927E+02 -.111E+02   0.441E+00 -.110E+01 -.598E+01   -.108E-04 0.292E-01 0.320E-02
   -.137E+00 0.115E+03 -.518E+01   0.894E-01 -.115E+03 0.537E+01   -.781E-02 0.386E+00 -.322E+00   -.760E-04 0.126E-01 0.145E-02
   -.254E+00 -.104E+03 -.404E+01   0.231E+00 0.104E+03 0.381E+01   -.249E-01 -.339E+00 0.372E+00   0.146E-03 -.164E-01 0.197E-02
   0.225E+00 0.115E+03 0.274E+01   -.189E+00 -.116E+03 -.299E+01   -.812E-01 0.458E+00 0.308E+00   -.370E-04 0.123E-01 0.232E-02
   -.801E-01 -.100E+03 -.102E+02   0.712E-01 0.101E+03 0.105E+02   -.310E-01 -.389E+00 -.337E+00   -.121E-03 -.168E-01 -.355E-03
   -.512E-01 -.609E+02 -.148E+00   0.632E-01 0.606E+02 0.574E+00   -.182E-01 0.666E+00 -.451E+00   0.650E-04 -.775E-02 0.138E-02
   -.108E-01 0.698E+02 -.408E+01   0.328E-01 -.695E+02 0.364E+01   -.216E-01 -.670E+00 0.469E+00   0.308E-04 0.560E-02 0.958E-03
   0.581E-01 -.615E+02 -.271E+01   -.438E-01 0.612E+02 0.227E+01   -.210E-01 0.671E+00 0.460E+00   0.349E-04 -.732E-02 0.175E-02
   0.168E-01 0.691E+02 0.185E-01   0.355E-02 -.688E+02 0.428E+00   -.251E-01 -.671E+00 -.462E+00   0.644E-04 0.572E-02 0.321E-03
   0.133E-01 0.271E+02 0.148E+01   -.106E-01 -.270E+02 -.151E+01   -.502E-02 -.678E-01 0.892E-01   -.399E-04 0.620E-03 -.116E-03
   0.164E-01 -.170E+02 0.176E+01   -.125E-01 0.170E+02 -.173E+01   -.597E-02 0.780E-01 -.899E-01   -.664E-04 -.263E-02 -.168E-03
   -.189E-01 0.271E+02 0.167E+01   0.196E-01 -.270E+02 -.165E+01   -.291E-02 -.819E-01 -.966E-01   0.313E-04 0.615E-03 -.126E-02
   -.278E-01 -.174E+02 0.599E+00   0.293E-01 0.174E+02 -.626E+00   -.389E-02 0.838E-01 0.926E-01   0.118E-04 -.268E-02 0.933E-03
   0.417E+00 -.827E+02 0.404E+02   -.860E+00 0.821E+02 -.354E+02   0.412E+00 0.106E+01 -.604E+01   -.676E-03 -.271E-01 -.614E-03
   -.913E-01 0.978E+02 -.186E+02   -.362E+00 -.972E+02 0.137E+02   0.481E+00 -.103E+01 0.599E+01   -.654E-03 0.267E-01 -.178E-02
   -.234E+01 -.733E+02 -.765E+01   0.181E+01 0.728E+02 0.276E+01   0.505E+00 0.104E+01 0.597E+01   0.311E-04 -.323E-01 -.765E-02
   -.190E+01 0.992E+02 0.278E+02   0.133E+01 -.985E+02 -.229E+02   0.523E+00 -.130E+01 -.591E+01   0.198E-03 0.265E-01 0.305E-02
   0.209E+00 0.112E+03 0.104E+01   -.235E+00 -.113E+03 -.818E+00   -.379E-01 0.387E+00 -.342E+00   -.219E-03 0.119E-01 -.139E-02
   0.157E+00 -.105E+03 0.878E+01   -.178E+00 0.106E+03 -.902E+01   -.314E-01 -.359E+00 0.362E+00   -.240E-03 -.135E-01 0.978E-04
   -.378E+00 0.110E+03 0.708E+01   0.330E+00 -.111E+03 -.726E+01   0.109E-01 0.412E+00 0.296E+00   0.201E-03 0.123E-01 -.104E-02
   -.410E+00 -.108E+03 -.496E+00   0.407E+00 0.108E+03 0.719E+00   -.365E-01 -.370E+00 -.335E+00   -.391E-04 -.137E-01 0.502E-03
   0.492E-01 -.587E+02 0.587E+01   -.343E-01 0.584E+02 -.543E+01   -.205E-01 0.682E+00 -.475E+00   -.184E-03 -.742E-02 -.990E-03
   0.338E-01 0.700E+02 -.476E+00   -.175E-01 -.697E+02 0.499E-01   -.218E-01 -.653E+00 0.458E+00   -.522E-04 0.513E-02 0.198E-04
   -.135E+00 -.569E+02 0.143E+01   0.144E+00 0.566E+02 -.186E+01   -.171E-01 0.654E+00 0.452E+00   -.229E-04 -.786E-02 -.106E-02
   -.970E-01 0.704E+02 0.288E+01   0.980E-01 -.701E+02 -.245E+01   -.105E-01 -.670E+00 -.460E+00   0.104E-03 0.485E-02 0.323E-03
   0.108E-01 0.271E+02 -.786E+00   -.931E-02 -.270E+02 0.758E+00   -.314E-02 -.829E-01 0.905E-01   -.176E-04 0.550E-03 -.274E-04
   0.233E-01 -.150E+02 0.408E+00   -.188E-01 0.149E+02 -.376E+00   -.599E-02 0.756E-01 -.910E-01   -.253E-04 -.300E-02 -.148E-02
   -.277E-02 0.271E+02 -.117E+01   0.790E-02 -.270E+02 0.119E+01   -.552E-02 -.855E-01 -.859E-01   0.512E-04 0.681E-03 -.316E-03
   -.184E-01 -.152E+02 0.114E+01   0.218E-01 0.152E+02 -.116E+01   -.496E-02 0.763E-01 0.883E-01   0.366E-04 -.298E-02 -.908E-03
   0.120E+01 -.685E+02 0.175E+02   -.168E+01 0.680E+02 -.126E+02   0.441E+00 0.933E+00 -.596E+01   -.803E-03 -.416E-01 0.108E-02
   -.307E+00 0.837E+02 -.230E+02   -.176E+00 -.833E+02 0.181E+02   0.477E+00 -.909E+00 0.592E+01   -.758E-03 0.326E-01 -.611E-02
   -.152E+01 -.701E+02 -.360E+02   0.100E+01 0.695E+02 0.311E+02   0.468E+00 0.103E+01 0.598E+01   0.173E-03 -.370E-01 -.191E-02
   -.225E+01 0.844E+02 0.295E+02   0.172E+01 -.838E+02 -.245E+02   0.459E+00 -.105E+01 -.598E+01   -.156E-03 0.305E-01 -.107E-02
   0.144E+00 0.108E+03 -.477E+01   -.164E+00 -.109E+03 0.498E+01   -.335E-01 0.392E+00 -.331E+00   -.158E-03 0.141E-01 -.113E-02
   0.460E+00 -.937E+02 0.352E+01   -.471E+00 0.942E+02 -.375E+01   -.376E-01 -.373E+00 0.373E+00   -.225E-03 -.161E-01 -.779E-03
   -.105E+00 0.110E+03 -.333E+00   0.820E-01 -.110E+03 0.112E+00   -.128E-01 0.389E+00 0.319E+00   0.539E-04 0.142E-01 0.901E-03
   -.289E+00 -.941E+02 0.148E+01   0.248E+00 0.946E+02 -.125E+01   -.385E-02 -.397E+00 -.333E+00   0.361E-04 -.156E-01 -.233E-02
   0.642E-01 -.553E+02 0.690E+00   -.552E-01 0.550E+02 -.265E+00   -.176E-01 0.653E+00 -.457E+00   -.952E-05 -.789E-02 -.594E-03
   0.170E-01 0.677E+02 -.188E+01   -.111E-01 -.674E+02 0.146E+01   -.132E-01 -.654E+00 0.456E+00   -.902E-04 0.585E-02 -.105E-02
   -.422E-01 -.562E+02 -.498E+01   0.479E-01 0.559E+02 0.455E+01   -.137E-01 0.659E+00 0.463E+00   0.612E-05 -.793E-02 0.183E-03
   -.674E-01 0.680E+02 0.347E+01   0.768E-01 -.677E+02 -.302E+01   -.147E-01 -.681E+00 -.476E+00   0.248E-04 0.568E-02 -.143E-02
   0.112E-01 0.271E+02 -.112E+01   -.622E-02 -.271E+02 0.109E+01   -.638E-02 -.767E-01 0.105E+00   -.309E-04 0.470E-03 0.145E-02
   0.131E-01 -.167E+02 -.175E+01   -.109E-01 0.166E+02 0.178E+01   -.486E-02 0.798E-01 -.950E-01   -.666E-04 -.302E-02 0.389E-03
   -.164E-01 0.271E+02 -.810E-01   0.205E-01 -.271E+02 0.103E+00   -.469E-02 -.719E-01 -.937E-01   -.165E-04 0.426E-03 0.704E-03
   -.409E-02 -.160E+02 -.216E+01   0.790E-02 0.160E+02 0.214E+01   -.524E-02 0.779E-01 0.974E-01   0.420E-04 -.312E-02 0.755E-03
   -.502E+00 -.932E+02 0.155E+02   0.245E-01 0.926E+02 -.105E+02   0.452E+00 0.934E+00 -.594E+01   -.607E-03 -.327E-01 0.772E-02
   -.832E+00 0.957E+02 -.312E+02   0.349E+00 -.953E+02 0.263E+02   0.460E+00 -.883E+00 0.592E+01   -.428E-03 0.304E-01 0.283E-03
   -.250E+01 -.957E+02 -.269E+02   0.198E+01 0.952E+02 0.219E+02   0.460E+00 0.106E+01 0.597E+01   -.291E-03 -.309E-01 0.219E-02
   -.208E+01 0.921E+02 0.158E+02   0.155E+01 -.915E+02 -.108E+02   0.469E+00 -.105E+01 -.597E+01   -.126E-03 0.295E-01 0.338E-02
   0.632E-01 0.115E+03 -.494E+01   -.463E-01 -.115E+03 0.517E+01   -.506E-01 0.377E+00 -.385E+00   0.372E-04 0.127E-01 0.142E-02
   0.190E+00 -.104E+03 -.387E+01   -.207E+00 0.104E+03 0.365E+01   -.303E-01 -.376E+00 0.354E+00   -.144E-03 -.165E-01 0.203E-02
   -.281E+00 0.115E+03 0.291E+01   0.218E+00 -.116E+03 -.308E+01   0.800E-02 0.501E+00 0.264E+00   0.629E-04 0.124E-01 0.227E-02
   -.663E-01 -.996E+02 -.104E+02   0.440E-01 0.100E+03 0.106E+02   -.182E-01 -.383E+00 -.348E+00   0.433E-04 -.170E-01 -.326E-03
   0.241E-01 -.608E+02 -.130E+00   -.110E-01 0.605E+02 0.551E+00   -.197E-01 0.655E+00 -.446E+00   -.462E-04 -.775E-02 0.141E-02
   -.889E-02 0.697E+02 -.398E+01   0.116E-01 -.694E+02 0.357E+01   -.154E-01 -.625E+00 0.438E+00   -.403E-04 0.563E-02 0.102E-02
   -.935E-01 -.614E+02 -.269E+01   0.996E-01 0.611E+02 0.225E+01   -.145E-01 0.667E+00 0.449E+00   -.226E-04 -.728E-02 0.168E-02
   -.522E-01 0.691E+02 -.438E-02   0.540E-01 -.687E+02 0.443E+00   -.981E-02 -.672E+00 -.453E+00   -.325E-04 0.573E-02 0.372E-03
   -.931E+02 -.674E+02 0.121E+02   0.964E+02 0.671E+02 -.122E+02   -.407E+01 0.327E+00 -.161E+00   0.234E-01 0.239E-02 -.197E+00
   -.424E+02 0.482E+03 -.101E+03   0.755E+02 -.494E+03 0.122E+03   -.300E+02 0.143E+02 -.197E+02   0.125E-02 0.679E-01 -.125E-01
   -.391E+02 0.492E+03 0.124E+03   0.721E+02 -.504E+03 -.145E+03   -.308E+02 0.136E+02 0.197E+02   -.114E-02 0.677E-01 0.200E-01
   -.375E+02 0.442E+03 -.116E+03   0.677E+02 -.455E+03 0.134E+03   -.301E+02 0.140E+02 -.174E+02   -.689E-02 0.715E-01 -.269E-01
   -.356E+02 0.454E+03 0.134E+03   0.664E+02 -.466E+03 -.153E+03   -.302E+02 0.137E+02 0.185E+02   -.497E-02 0.615E-01 0.581E-02
   -.331E+02 0.483E+03 -.135E+03   0.628E+02 -.496E+03 0.152E+03   -.301E+02 0.139E+02 -.169E+02   -.655E-02 0.755E-01 -.622E-02
   -.356E+02 0.468E+03 0.925E+02   0.661E+02 -.481E+03 -.111E+03   -.301E+02 0.137E+02 0.182E+02   -.150E-02 0.735E-01 0.151E-01
   -.277E+02 0.482E+03 -.945E+02   0.579E+02 -.495E+03 0.112E+03   -.305E+02 0.139E+02 -.171E+02   -.852E-02 0.636E-01 -.130E-01
   -.285E+02 0.491E+03 0.128E+03   0.584E+02 -.504E+03 -.147E+03   -.296E+02 0.135E+02 0.184E+02   -.325E-02 0.631E-01 0.172E-01
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   0.206E+01 -.976E+02 0.122E+03   -.189E+01 0.998E+02 -.124E+03   -.443E+00 -.295E+01 0.195E+01   -.739E-02 -.665E-01 -.701E-02
   0.206E+02 -.356E+02 0.127E+03   -.207E+02 0.335E+02 -.129E+03   -.872E-01 0.299E+01 0.199E+01   0.214E-02 0.625E-01 -.464E-02
 -----------------------------------------------------------------------------------------------
   0.529E+03 0.473E+00 0.540E+01   -.338E-12 0.924E-13 -.227E-12   -.529E+03 0.847E-01 -.504E+01   -.786E-01 -.242E+00 -.232E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001843     -0.017441      0.066123
      0.00000     12.39458      3.05075        -0.002670      0.029950     -0.070374
      1.93346     10.46111      5.78509        -0.002072     -0.029879     -0.073970
      1.93346     12.39458      1.68358        -0.002407      0.029754      0.069885
     -0.01425     18.24996      4.53468        -0.011180      0.638427     -1.080929
      0.00068      4.63721      2.93173        -0.200509     -0.906288      1.041354
      1.93072     18.23660      5.70061        -0.088056      0.703409      1.087632
      1.94048      4.62245      1.75896        -0.130857     -0.725192     -1.027531
     -0.00312      6.53792      4.42896        -0.046603     -0.081935     -0.154378
     -0.00515     16.32174      3.04004        -0.044476      0.151925      0.206715
      1.93078      6.53728      5.77858        -0.034612     -0.045024      0.109827
      1.93013     16.31834      1.68940        -0.049742      0.063804     -0.104053
      0.00000     14.32804      4.41792        -0.007333      0.387850     -0.043459
      0.00000      8.52765      3.05075        -0.003563     -0.352825      0.035602
      1.93346     14.32804      5.78509        -0.005819      0.345568      0.016492
      1.93346      8.52765      1.68358        -0.002546     -0.347969     -0.019341
      0.00000     10.46111      9.88659        -0.002478     -0.028369      0.061924
      0.00000     12.39458      8.51942        -0.003306      0.028067     -0.063161
      1.93346     10.46111     11.25376        -0.004214     -0.035192     -0.065435
      1.93346     12.39458      7.15225        -0.002890      0.030379      0.070853
     -0.01203     18.24249      9.98565        -0.027814      0.422682     -1.023588
     -0.00738      4.62255      8.41931        -0.053434     -0.474731      1.003905
      1.92459     18.23831     11.16439        -0.068823      0.541424      1.034277
      1.92844      4.61796      7.23800        -0.092817     -0.508377     -1.011127
     -0.00402      6.53766      9.89447        -0.050674     -0.068319     -0.126414
     -0.00415     16.31906      8.51025        -0.054055      0.090178      0.154146
      1.92942      6.53726     11.24762        -0.032525     -0.053156      0.093714
      1.93014     16.31767      7.15757        -0.038879      0.039760     -0.076874
      0.00000     14.32804      9.88659        -0.004911      0.359692     -0.040397
      0.00000      8.52765      8.51942        -0.004427     -0.357248      0.041553
      1.93346     14.32804     11.25376        -0.006162      0.347758      0.030690
      1.93346      8.52765      7.15225        -0.005694     -0.343418     -0.024573
      0.00000     10.46111     15.35526        -0.003246     -0.030176      0.072861
      0.00000     12.39458     13.98809        -0.002212      0.030754     -0.067413
      1.93346     10.46111      0.31642        -0.003114     -0.023381     -0.079529
      1.93346     12.39458     12.62092        -0.003239      0.027887      0.074129
     -0.01174     18.24046     15.45006        -0.020360      0.401184     -1.017195
     -0.00858      4.62065     13.89242        -0.041178     -0.411501      1.000093
      1.92408     18.23895      0.22575        -0.057581      0.490558      1.014464
      1.92623      4.61705     12.70928        -0.072848     -0.463265     -0.997813
     -0.00288      6.53758     15.36377        -0.056038     -0.064732     -0.133597
     -0.00436     16.31796     13.98023        -0.047635      0.083404      0.136041
      1.93171      6.53760      0.30931        -0.046098      0.001628      0.058986
      1.92914     16.31793     12.62749        -0.040096      0.046923     -0.111640
      0.00000     14.32804     15.35526        -0.006151      0.354194     -0.024859
      0.00000      8.52765     13.98809         0.000344     -0.348084      0.035609
      1.93346     14.32804      0.31642        -0.006662      0.354654      0.016249
      1.93346      8.52765     12.62092        -0.004788     -0.352619     -0.015985
      3.86693     10.46111      4.41792        -0.002404     -0.018479      0.063309
      3.86693     12.39458      3.05075        -0.002168      0.029368     -0.066520
      5.80039     10.46111      5.78509        -0.002224     -0.029796     -0.071865
      5.80039     12.39458      1.68358        -0.002385      0.030641      0.066065
      3.85505     18.23852      4.50927        -0.032429      0.441586     -1.069379
      3.85634      4.62140      2.95936         0.027500     -0.440332      1.039115
      5.77807     18.23938      5.70067        -0.024877      0.446374      1.071482
      5.78419      4.62576      1.76875        -0.050072     -0.482537     -1.022151
      3.86318      6.53809      4.42517        -0.063607     -0.046616     -0.120538
      3.86281     16.31873      3.04375        -0.052085      0.061453      0.123610
      5.79466      6.53760      5.77802        -0.036703     -0.075452      0.112381
      5.79461     16.31766      1.68916        -0.038835      0.070321     -0.112213
      3.86693     14.32804      4.41792        -0.005849      0.360791     -0.036986
      3.86693      8.52765      3.05075        -0.005681     -0.344556      0.031122
      5.80039     14.32804      5.78509        -0.008335      0.346817      0.023768
      5.80039      8.52765      1.68358        -0.009497     -0.350487     -0.034526
      3.86693     10.46111      9.88659        -0.001701     -0.029629      0.061995
      3.86693     12.39458      8.51942        -0.001582      0.028207     -0.061769
      5.80039     10.46111     11.25376        -0.000370     -0.032745     -0.064028
      5.80039     12.39458      7.15225        -0.001619      0.030613      0.067468
      3.85544     18.23918      9.97923        -0.040850      0.397364     -1.011478
      3.85695      4.61960      8.42591        -0.006340     -0.382300      0.998731
      5.78658     18.23933     11.16474        -0.051758      0.446609      1.025975
      5.78973      4.61759      7.24004        -0.071084     -0.429607     -1.007304
      3.86273      6.53790      9.89331        -0.053224     -0.055758     -0.115778
      3.86191     16.31750      8.51183        -0.048912      0.053322      0.141061
      5.79534      6.53747     11.24739        -0.035907     -0.064250      0.097929
      5.79474     16.31691      7.15948        -0.045646      0.055081     -0.109507
      3.86693     14.32804      9.88659        -0.008634      0.351097     -0.032634
      3.86693      8.52765      8.51942        -0.007379     -0.354288      0.038400
      5.80039     14.32804     11.25376        -0.008067      0.350059      0.030762
      5.80039      8.52765      7.15225        -0.005273     -0.340856     -0.030277
      3.86693     10.46111     15.35526        -0.001437     -0.031264      0.071882
      3.86693     12.39458     13.98809        -0.002680      0.031489     -0.066678
      5.80039     10.46111      0.31642        -0.000607     -0.021200     -0.071822
      5.80039     12.39458     12.62092        -0.001432      0.027274      0.074110
      3.85567     18.23851     15.44693        -0.027154      0.376210     -1.008698
      3.85684      4.61917     13.89579        -0.023262     -0.364189      0.993513
      5.78855     18.23900      0.22607        -0.056210      0.466944      1.010857
      5.79013      4.61689     12.71044        -0.055403     -0.416573     -0.994503
      3.86207      6.53924     15.36205        -0.033772     -0.046487     -0.152526
      3.86237     16.31733     13.98072        -0.048346      0.063626      0.130246
      5.79426      6.53914      0.30636        -0.055327     -0.043907      0.096462
      5.79537     16.31760     12.62812        -0.040496      0.053344     -0.119114
      3.86693     14.32804     15.35526        -0.006710      0.348437     -0.024036
      3.86693      8.52765     13.98809        -0.012756     -0.342222      0.024127
      5.80039     14.32804      0.31642        -0.008493      0.352187      0.015864
      5.80039      8.52765     12.62092        -0.008095     -0.358111     -0.014583
      6.88010     24.99021      8.68264        -0.661925      0.048730     -0.479067
     -0.06823      2.89932      3.25054         3.075650      2.470346      1.792626
      1.90967      2.91010      1.37573         2.227428      2.151632     -1.220678
     -0.02129      2.92159      8.78867         0.027556      0.918679      0.451142
      1.90814      2.91829      6.85648         0.630290      1.234884     -0.599396
     -0.01316      2.92495     14.26862        -0.365871      0.674677      0.312758
      1.90942      2.91933     12.32910         0.342328      1.050451     -0.508453
      3.85534      2.92536      3.33833        -0.337364      0.761791      0.328227
      5.75990      2.92357      1.38945         0.190999      1.097035     -0.586734
      3.85709      2.92739      8.80712        -0.470779      0.608569      0.290110
      5.77200      2.92137      6.86075         0.167228      0.952321     -0.442834
      3.85893      2.92759     14.27790        -0.564360      0.543981      0.246229
      5.77464      2.92082     12.33044         0.120622      0.915899     -0.435977
     -0.01801     19.97989      4.22131         0.518072     -1.376527     -0.685236
      1.91036     19.94655      6.09324         1.751433     -1.945133      1.021767
     -0.00985     19.94306      9.62118        -0.254071     -0.781971     -0.365159
      1.90827     19.93880     11.55092         0.517497     -1.212083      0.561616
     -0.00763     19.93726     15.07546        -0.457419     -0.642735     -0.289297
      1.90922     19.93806      0.61071         0.250450     -1.045086      0.462958
      3.85907     19.93558      4.12809        -0.456097     -0.687349     -0.253247
      5.75358     19.93208      6.10265        -0.280986     -0.762543      0.281252
      3.86000     19.93243      9.59963        -0.501016     -0.599343     -0.264340
      5.76976     19.93508     11.55226         0.040187     -0.900223      0.393364
      3.86112     19.93105     15.06570        -0.602250     -0.532335     -0.235536
      5.77449     19.93629      0.61008         0.030088     -0.912779      0.379759
      6.87631      2.58943      2.87734        -2.739018     -1.198249     -1.233003
      1.10835      2.56672      1.72329        -2.113073     -0.986643      0.845006
      6.85915      2.54790      8.46365         0.093892      0.008256      0.032146
      1.07683      2.54681      7.19656        -0.506168     -0.257968      0.170637
      6.85624      2.53974     13.95634         0.463453      0.190136      0.160020
      1.07042      2.54341     12.66540        -0.223500     -0.116713      0.060516
      2.99370      2.53982      3.02730         0.378279      0.139294      0.133544
      4.92237      2.54201      1.73102        -0.110971     -0.031231      0.037541
      2.99041      2.53467      8.50411         0.548868      0.231171      0.185050
      4.92985      2.54120      7.19722        -0.050598     -0.028974     -0.007574
      2.98878      2.53417     13.97656         0.641039      0.282164      0.212298
      4.93068      2.54066     12.66589        -0.006825     -0.008567     -0.021507
      6.88600     20.34137      4.58209        -0.449615      0.190885      0.160762
      1.09956     20.29318      5.74209        -1.564106      0.768371     -0.630222
      6.86706     20.33084      9.93900         0.328032     -0.155895     -0.122096
      1.07421     20.31025     11.20853        -0.379732      0.204715     -0.134883
      6.86146     20.32962     15.38461         0.531818     -0.251816     -0.183527
      1.06817     20.31227      0.27031        -0.129365      0.076992     -0.029564
      2.99540     20.32659      4.44022         0.507276     -0.222216     -0.178265
      4.90952     20.31664      5.74043         0.365355     -0.177768      0.166097
      2.99322     20.32957      9.89978         0.576687     -0.260529     -0.203029
      4.92584     20.31468     11.20929         0.066170     -0.027082      0.048560
      2.99078     20.32766     15.36560         0.672971     -0.314678     -0.222806
      4.92838     20.31531      0.27158         0.085064     -0.031310      0.056695
      6.44348     27.07079     10.48566        -0.054130      0.471930     -0.263866
      5.86977     26.26790     11.94974        -0.214125     -0.016708      0.205200
      7.53578     26.02038     11.39546         0.588135      0.218542      0.382010
      7.37352     23.71119     11.31987         0.568275     -0.331611      0.379013
      5.68545     23.65585     11.85925        -0.230733      0.023145      0.248552
      6.15351     22.88933     10.34045        -0.128374     -0.472700     -0.319267
      6.26926     27.16834      7.13633         0.043734      0.489729      0.328847
      6.94462     26.16841      5.85014         0.490065      0.291872     -0.568208
      5.22071     26.58506      5.83899        -0.289204      0.023409     -0.158912
      5.03116     23.80958      5.76023        -0.299639      0.021527     -0.173457
      6.79612     23.97763      5.79611         0.485299     -0.326655     -0.613491
      5.97626     23.01421      7.02590        -0.030103     -0.529890      0.298336
      0.09497     26.12703      8.62756         0.105922      0.305552      0.047741
      7.64782     23.72830      8.55607         0.063516     -0.301842      0.031647
      6.10249     24.99859     10.25297         0.256222     -0.114524     -0.104092
      5.84139     25.10785      7.25229         0.401207     -0.135581      0.848615
      6.50654     26.16057     11.06665        -0.361855     -0.801252     -0.116023
      6.33734     23.73588     10.98654        -0.261657      0.973525     -0.137887
      6.07057     26.33381      6.47945        -0.278644     -0.837700      0.006209
      5.90304     23.90073      6.41341        -0.199070      0.945734      0.149972
 -----------------------------------------------------------------------------------
    total drift:                                0.005190      0.315097      0.126454


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -889.5576455571 eV

  energy  without entropy=     -889.6260718721  energy(sigma->0) =     -889.58045433
 
 d Force = 0.3610317E+01[-0.279E+00, 0.750E+01]  d Energy = 0.3580678E+01 0.296E-01
 d Force = 0.4355083E+03[ 0.422E+03, 0.449E+03]  d Ewald  = 0.4366207E+03-0.111E+01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -3.580678  1 .order   -3.610317   -7.499561    0.278926
  (g-gl).g = 0.677E+01      g.g   = 0.841E+01  gl.gl    = 0.135E+02
 g(Force)  = 0.841E+01   g(Stress)= 0.000E+00 ortho     =-0.211E-01
 gamma     =   0.49954
 trial     =   0.89236
 opt step  =   0.85964  (harmonic =   0.86036) maximal distance =0.12600545
 next E    =  -889.562761   (d E  =  -3.58579)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.3219314E-02  (-0.3034122E+00)
 number of electron     596.0000145 magnetization 
 augmentation part       -5.0462567 magnetization 

  free energy =  -0.889554432320E+03  energy without entropy=  -0.889625722512E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.8675912E-02  (-0.1021071E-01)
 number of electron     596.0000146 magnetization 
 augmentation part       -5.0325189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8222
  0.8222

  free energy =  -0.889563108233E+03  energy without entropy=  -0.889635149247E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.7378883E-03  (-0.3888593E-03)
 number of electron     596.0000146 magnetization 
 augmentation part       -5.0347243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9237
  0.9237  0.9237

  free energy =  -0.889562370344E+03  energy without entropy=  -0.889644383472E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.6915364E-03  (-0.1938668E-03)
 number of electron     596.0000146 magnetization 
 augmentation part       -5.0380225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8505
  1.1528  1.1528  0.2459

  free energy =  -0.889561678808E+03  energy without entropy=  -0.889637586630E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   5)  ---------------------------------------



 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.1256325E-02  (-0.2375972E-03)
 number of electron     596.0000146 magnetization 
 augmentation part       -5.0370819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0096
  1.3588  1.3588  1.0234  0.2973

  free energy =  -0.889560422483E+03  energy without entropy=  -0.889643498983E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   6)  ---------------------------------------



 eigenvalue-minimisations  :  2056
 total energy-change (2. order) : 0.5444481E-03  (-0.4913572E-03)
 number of electron     596.0000146 magnetization 
 augmentation part       -5.0392861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8268
  1.1998  1.1998  0.7264  0.7264  0.2816

  free energy =  -0.889559878035E+03  energy without entropy=  -0.889635296327E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.8558455E-04  (-0.5798039E-03)
 number of electron     596.0000146 magnetization 
 augmentation part       -5.0364179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9864
  1.8697  1.1461  1.1461  0.9478  0.5219  0.2866

  free energy =  -0.889559963620E+03  energy without entropy=  -0.889642812359E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4111022E-03  (-0.6896796E-04)
 number of electron     596.0000146 magnetization 
 augmentation part       -5.0366020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9969
  2.2503  1.1371  1.1371  0.8789  0.6451  0.6451  0.2850

  free energy =  -0.889559552517E+03  energy without entropy=  -0.889640660146E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.1172970E-03  (-0.5029546E-04)
 number of electron     596.0000146 magnetization 
 augmentation part       -5.0365903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0575
  2.2121  1.5072  1.5072  0.8270  0.8270  0.6472  0.6472  0.2853

  free energy =  -0.889559435220E+03  energy without entropy=  -0.889639124401E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.6054461E-04  (-0.1022003E-04)
 number of electron     596.0000146 magnetization 
 augmentation part       -5.0369854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1155
  2.0966  1.8383  1.6003  1.0771  1.0771  0.2852  0.6720  0.6720  0.7204

  free energy =  -0.889559495765E+03  energy without entropy=  -0.889639337793E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1770860E-04  (-0.2982057E-05)
 number of electron     596.0000146 magnetization 
 augmentation part       -5.0369186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2095
  3.1574  1.9672  1.2627  1.2627  0.2852  0.6852  0.6852  1.0435  0.9688  0.7773

  free energy =  -0.889559513474E+03  energy without entropy=  -0.889639128438E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.2356276E-04  (-0.3665782E-05)
 number of electron     596.0000146 magnetization 
 augmentation part       -5.0365024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2140
  3.4048  1.6923  1.4333  1.4333  1.1227  1.1227  0.2852  0.7545  0.7545  0.6753
  0.6753

  free energy =  -0.889559537036E+03  energy without entropy=  -0.889638683597E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.2601858E-04  (-0.1520559E-05)
 number of electron     596.0000146 magnetization 
 augmentation part       -5.0365405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2521
  3.4723  2.1643  1.5229  1.5229  1.0775  1.0775  0.2852  0.9039  0.7851  0.7851
  0.7140  0.7140

  free energy =  -0.889559563055E+03  energy without entropy=  -0.889638478272E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  14)  ---------------------------------------



 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1714221E-04  (-0.6011983E-06)
 number of electron     596.0000146 magnetization 
 augmentation part       -5.0365269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3788
  4.5345  2.4088  1.7197  1.7197  1.1393  1.1393  0.2852  1.0477  1.0477  0.7036
  0.7036  0.7374  0.7374

  free energy =  -0.889559580197E+03  energy without entropy=  -0.889638616402E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.2195210E-04  (-0.5367976E-06)
 number of electron     596.0000146 magnetization 
 augmentation part       -5.0365663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3804
  4.6950  2.8884  1.7492  1.2851  1.2851  1.0877  1.0877  0.2852  1.0327  1.0327
  0.7061  0.7061  0.7422  0.7422

  free energy =  -0.889559602149E+03  energy without entropy=  -0.889638578193E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  16)  ---------------------------------------



 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.5157191E-05  (-0.9349774E-07)
 number of electron     596.0000146 magnetization 
 augmentation part       -5.0365663 magnetization 

  free energy =  -0.889559607306E+03  energy without entropy=  -0.889638635459E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.8094       2 -87.8082       3 -87.8086       4 -87.8079       5 -87.8556
       6 -87.8519       7 -87.8232       8 -87.8472       9 -87.7099      10 -87.7079
      11 -87.6939      12 -87.6911      13 -87.8114      14 -87.8153      15 -87.8092
      16 -87.8180      17 -87.8061      18 -87.8048      19 -87.8062      20 -87.8074
      21 -87.8180      22 -87.8221      23 -87.8095      24 -87.8233      25 -87.6898
      26 -87.6904      27 -87.6890      28 -87.6885      29 -87.8073      30 -87.8102
      31 -87.8058      32 -87.8128      33 -87.8058      34 -87.8055      35 -87.8096
      36 -87.8056      37 -87.8244      38 -87.8196      39 -87.8202      40 -87.8208
      41 -87.6928      42 -87.6867      43 -87.6993      44 -87.6843      45 -87.8077
      46 -87.8096      47 -87.8092      48 -87.8080      49 -87.8077      50 -87.8064
      51 -87.8080      52 -87.8063      53 -87.8274      54 -87.8287      55 -87.8185
      56 -87.8232      57 -87.6932      58 -87.6917      59 -87.6960      60 -87.6887
      61 -87.8083      62 -87.8112      63 -87.8067      64 -87.8124      65 -87.8068
      66 -87.8048      67 -87.8073      68 -87.8058      69 -87.8122      70 -87.8179
      71 -87.8111      72 -87.8197      73 -87.6858      74 -87.6811      75 -87.6889
      76 -87.6835      77 -87.8039      78 -87.8098      79 -87.8064      80 -87.8145
      81 -87.8059      82 -87.8052      83 -87.8069      84 -87.8059      85 -87.8191
      86 -87.8189      87 -87.8180      88 -87.8213      89 -87.6810      90 -87.6827
      91 -87.6805      92 -87.6839      93 -87.8061      94 -87.8043      95 -87.8079
      96 -87.8109      97 -86.2744      98 -74.3324      99 -74.4277     100 -74.4498
     101 -74.4452     102 -74.4707     103 -74.4547     104 -74.4724     105 -74.4311
     106 -74.4820     107 -74.4555     108 -74.4900     109 -74.4646     110 -74.3978
     111 -74.3680     112 -74.4504     113 -74.4078     114 -74.4808     115 -74.4437
     116 -74.4799     117 -74.4435     118 -74.4674     119 -74.4397     120 -74.4920
     121 -74.4460     122 -38.8743     123 -38.7772     124 -38.2398     125 -38.3881
     126 -38.1656     127 -38.3256     128 -38.1978     129 -38.2713     130 -38.1560
     131 -38.2773     132 -38.1403     133 -38.2760     134 -38.2979     135 -38.5741
     136 -38.1821     137 -38.3137     138 -38.1531     139 -38.2892     140 -38.1520
     141 -38.1338     142 -38.1219     143 -38.2232     144 -38.1336     145 -38.2357
     146 -35.1512     147 -34.8790     148 -34.8481     149 -34.9104     150 -34.9292
     151 -35.2690     152 -35.2027     153 -34.8821     154 -34.8614     155 -34.8974
     156 -34.9198     157 -35.1767     158 -33.5263     159 -33.5178     160 -65.8139
     161 -65.8792     162 -52.0524     163 -52.1057     164 -52.0611     165 -52.0667
 
 
 
 E-fermi :   2.0123     XC(G=0):  -6.8599     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.2476      2.00000
      2     -19.1466      2.00000
      3     -19.1411      2.00000
      4     -19.1257      2.00000
      5     -19.1083      2.00000
      6     -19.1022      2.00000
      7     -18.7724      2.00000
      8     -18.7031      2.00000
      9     -18.6932      2.00000
     10     -18.6848      2.00000
     11     -18.6797      2.00000
     12     -18.6596      2.00000
     13     -18.6543      2.00000
     14     -18.6358      2.00000
     15     -18.6216      2.00000
     16     -18.6165      2.00000
     17     -18.6116      2.00000
     18     -18.6027      2.00000
     19     -18.2581      2.00000
     20     -18.2325      2.00000
     21     -18.2233      2.00000
     22     -18.2103      2.00000
     23     -18.1983      2.00000
     24     -18.1872      2.00000
     25     -15.3757      2.00000
     26     -15.1325      2.00000
     27     -10.5794      2.00000
     28     -10.5166      2.00000
     29     -10.3375      2.00000
     30      -9.9319      2.00000
     31      -9.8695      2.00000
     32      -9.8689      2.00000
     33      -9.4938      2.00000
     34      -9.4918      2.00000
     35      -9.4704      2.00000
     36      -9.0982      2.00000
     37      -9.0964      2.00000
     38      -8.8752      2.00000
     39      -8.6600      2.00000
     40      -8.6492      2.00000
     41      -8.6463      2.00000
     42      -8.4864      2.00000
     43      -8.4858      2.00000
     44      -8.3374      2.00000
     45      -8.3342      2.00000
     46      -8.2852      2.00000
     47      -8.2806      2.00000
     48      -8.1709      2.00000
     49      -8.1553      2.00000
     50      -8.1545      2.00000
     51      -8.1462      2.00000
     52      -8.1433      2.00000
     53      -8.1416      2.00000
     54      -8.1402      2.00000
     55      -8.1153      2.00000
     56      -8.0890      2.00000
     57      -8.0868      2.00000
     58      -7.9858      2.00000
     59      -7.9762      2.00000
     60      -7.8231      2.00000
     61      -7.8152      2.00000
     62      -7.8086      2.00000
     63      -7.8068      2.00000
     64      -7.6617      2.00000
     65      -7.6519      2.00000
     66      -7.5509      2.00000
     67      -7.5432      2.00000
     68      -7.5396      2.00000
     69      -7.5361      2.00000
     70      -7.5119      2.00000
     71      -7.2254      2.00000
     72      -7.2230      2.00000
     73      -7.1567      2.00000
     74      -7.1549      2.00000
     75      -7.1516      2.00000
     76      -7.1497      2.00000
     77      -6.9120      2.00000
     78      -6.7038      2.00000
     79      -6.6664      2.00000
     80      -6.6611      2.00000
     81      -6.6577      2.00000
     82      -6.6426      2.00000
     83      -6.6235      2.00000
     84      -6.6176      2.00000
     85      -6.6117      2.00000
     86      -6.6114      2.00000
     87      -6.6070      2.00000
     88      -6.5960      2.00000
     89      -6.5889      2.00000
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    287       0.4237      2.00000
    288       0.4282      2.00000
    289       0.4687      2.00000
    290       0.4704      2.00000
    291       0.4742      2.00000
    292       0.4774      2.00000
    293       0.6362      2.00000
    294       0.6394      2.00000
    295       0.6451      2.00000
    296       0.6505      2.00000
    297       1.7969      2.06273
    298       1.8483      1.98984
    299       2.4066     -0.01749
    300       2.4125     -0.01594
    301       2.7146     -0.00001
    302       2.7181     -0.00001
    303       2.9688     -0.00000
    304       2.9718     -0.00000
    305       3.0552     -0.00000
    306       3.0628     -0.00000
    307       3.0665     -0.00000
    308       3.0728     -0.00000
    309       3.0762     -0.00000
    310       3.0791     -0.00000
    311       3.2756     -0.00000
    312       3.2811     -0.00000
    313       3.2816     -0.00000
    314       3.2824     -0.00000
    315       3.3857     -0.00000
    316       3.3904     -0.00000
    317       3.3928     -0.00000
    318       3.3931     -0.00000
    319       3.4436     -0.00000
    320       3.4442     -0.00000
    321       3.4450     -0.00000
    322       3.4467     -0.00000
    323       3.5512     -0.00000
    324       3.5553     -0.00000
    325       3.6908     -0.00000
    326       3.7026     -0.00000
    327       3.7065     -0.00000
    328       3.7093     -0.00000
    329       3.8911     -0.00000
    330       3.9005     -0.00000
    331       3.9022     -0.00000
    332       3.9045     -0.00000
    333       3.9936     -0.00000
    334       4.0038     -0.00000
    335       4.1078     -0.00000
    336       4.1099     -0.00000
    337       4.1518     -0.00000
    338       4.1587     -0.00000
    339       4.1894     -0.00000
    340       4.1902     -0.00000
    341       4.2463     -0.00000
    342       4.2499     -0.00000
    343       4.2548     -0.00000
    344       4.2554     -0.00000
    345       4.3451     -0.00000
    346       4.3467     -0.00000
    347       4.3472     -0.00000
    348       4.3494     -0.00000
    349       4.5180     -0.00000
    350       4.5282     -0.00000
    351       4.5572     -0.00000
    352       4.5607     -0.00000
    353       4.5638     -0.00000
    354       4.5642     -0.00000
    355       4.6189     -0.00000
    356       4.6273     -0.00000
    357       4.8565     -0.00000
    358       4.8590     -0.00000
    359       4.8598     -0.00000
    360       4.8605     -0.00000
    361       4.8988     -0.00000
    362       4.9006     -0.00000
    363       4.9073     -0.00000
    364       4.9096     -0.00000
    365       4.9127     -0.00000
    366       4.9176     -0.00000
    367       4.9191     -0.00000
    368       4.9195     -0.00000
    369       4.9957     -0.00000
    370       4.9967     -0.00000
    371       4.9991     -0.00000
    372       5.0054     -0.00000
    373       5.0518     -0.00000
    374       5.0571     -0.00000
    375       5.1771     -0.00000
    376       5.1779     -0.00000
    377       5.1823     -0.00000
    378       5.1846     -0.00000
    379       5.3910     -0.00000
    380       5.3917     -0.00000
    381       5.3932     -0.00000
    382       5.3960     -0.00000
    383       5.5287     -0.00000
    384       5.5752     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.950  26.442  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.442  36.901  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.259   0.000   0.000   7.939   0.000   0.000
 -0.000  -0.000   0.000   4.259  -0.000   0.000   7.939  -0.000
 -0.000  -0.000   0.000  -0.000   4.258   0.000  -0.000   7.939
 -0.000  -0.000   7.939   0.000   0.000  14.812   0.000   0.000
 -0.000  -0.000   0.000   7.939  -0.000   0.000  14.812  -0.000
 -0.000  -0.000   0.000  -0.000   7.939   0.000  -0.000  14.811
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.060   0.002  -0.002  -0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003   0.000   0.000  -0.000   0.000
  0.002   0.001   2.891  -0.003  -0.000  -0.648   0.000   0.000
 -0.002  -0.003  -0.003   2.894   0.000   0.000  -0.647  -0.000
 -0.000   0.000  -0.000   0.000   2.936   0.000  -0.000  -0.653
 -0.001   0.000  -0.648   0.000   0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.647  -0.000  -0.000   0.153   0.000
 -0.000   0.000   0.000  -0.000  -0.653  -0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   18919.53761-25166.79945 14935.91737    64.93292     8.38915   125.10125
  Hartree 25346.17637-17729.41130 22910.37642    37.75616     7.36938    84.16269
  E(xc)   -2174.46871 -2169.82644 -2176.35545     0.06601     0.00672     0.16017
  Local  -51616.59787 35585.36532-45461.51824   -98.78849   -18.13211  -204.30612
  n-local  3029.71625  2995.13447  2943.04213     0.75282     0.16718     0.53309
  augment  -410.77292  -401.64928  -380.49466    -0.17009     0.08461    -0.20826
  Kinetic  6695.19518  6525.02186  6980.89037    -3.51541    -0.18337    -4.73920
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       51.1369299    -99.8138208     14.2089638      1.0339092     -2.2984428      0.7036235
  in kB       22.6826227    -44.2740549      6.3026186      0.4586074     -1.0195119      0.3121037
  external PRESSURE =      -5.0962712 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.812E-02 0.271E+02 0.149E+01   0.110E-01 -.271E+02 -.151E+01   -.475E-02 -.716E-01 0.860E-01   -.109E-05 0.792E-04 0.202E-04
   -.122E-01 -.171E+02 0.174E+01   0.140E-01 0.170E+02 -.172E+01   -.442E-02 0.819E-01 -.872E-01   -.844E-07 -.702E-04 0.403E-04
   0.212E-01 0.271E+02 0.166E+01   -.172E-01 -.270E+02 -.164E+01   -.600E-02 -.801E-01 -.940E-01   0.107E-05 0.813E-04 0.204E-05
   0.304E-01 -.174E+02 0.610E+00   -.272E-01 0.174E+02 -.627E+00   -.556E-02 0.741E-01 0.873E-01   0.786E-06 -.498E-04 0.488E-04
   -.261E+01 -.832E+02 0.456E+02   0.211E+01 0.824E+02 -.403E+02   0.491E+00 0.135E+01 -.636E+01   -.746E-06 -.175E-03 -.118E-03
   -.536E+01 0.991E+02 -.225E+02   0.479E+01 -.983E+02 0.173E+02   0.374E+00 -.164E+01 0.616E+01   0.455E-05 0.771E-04 -.783E-04
   -.272E+01 -.778E+02 -.962E+01   0.219E+01 0.772E+02 0.466E+01   0.442E+00 0.129E+01 0.603E+01   -.959E-05 -.190E-03 -.830E-04
   -.260E+01 0.103E+03 0.274E+02   0.214E+01 -.102E+03 -.224E+02   0.333E+00 -.154E+01 -.606E+01   -.119E-04 0.148E-03 -.378E-04
   -.205E+00 0.114E+03 0.112E+01   0.209E+00 -.114E+03 -.862E+00   -.494E-01 0.222E+00 -.429E+00   0.110E-05 0.322E-03 -.432E-04
   -.276E+00 -.107E+03 0.803E+01   0.244E+00 0.107E+03 -.839E+01   -.116E-01 -.929E-01 0.576E+00   -.101E-05 -.350E-03 -.852E-04
   0.204E+00 0.111E+03 0.703E+01   -.209E+00 -.111E+03 -.725E+01   -.272E-01 0.380E+00 0.349E+00   -.926E-06 0.363E-03 -.542E-04
   0.311E+00 -.108E+03 -.521E+00   -.326E+00 0.108E+03 0.750E+00   -.361E-01 -.347E+00 -.349E+00   -.448E-06 -.325E-03 -.183E-04
   -.796E-01 -.591E+02 0.596E+01   0.889E-01 0.588E+02 -.552E+01   -.166E-01 0.716E+00 -.489E+00   -.568E-06 -.260E-03 -.384E-04
   -.427E-01 0.702E+02 -.500E+00   0.546E-01 -.698E+02 0.709E-01   -.154E-01 -.672E+00 0.464E+00   0.591E-07 0.191E-03 0.776E-05
   0.995E-01 -.571E+02 0.143E+01   -.869E-01 0.568E+02 -.186E+01   -.185E-01 0.646E+00 0.451E+00   -.356E-06 -.289E-03 -.222E-04
   0.685E-01 0.705E+02 0.287E+01   -.493E-01 -.701E+02 -.242E+01   -.218E-01 -.681E+00 -.474E+00   -.212E-06 0.142E-03 -.947E-05
   -.614E-02 0.271E+02 -.780E+00   0.103E-01 -.270E+02 0.753E+00   -.659E-02 -.821E-01 0.882E-01   -.127E-05 0.367E-04 -.539E-04
   -.192E-01 -.150E+02 0.413E+00   0.203E-01 0.150E+02 -.381E+00   -.436E-02 0.775E-01 -.931E-01   -.118E-05 -.107E-03 -.437E-04
   0.564E-02 0.271E+02 -.116E+01   -.582E-02 -.271E+02 0.119E+01   -.399E-02 -.781E-01 -.937E-01   -.106E-06 0.181E-04 -.364E-04
   0.214E-01 -.152E+02 0.114E+01   -.198E-01 0.152E+02 -.115E+01   -.454E-02 0.794E-01 0.858E-01   0.153E-06 -.115E-03 -.376E-04
   -.334E+01 -.661E+02 0.189E+02   0.285E+01 0.656E+02 -.138E+02   0.463E+00 0.883E+00 -.606E+01   -.368E-04 -.224E-03 0.899E-04
   -.290E+01 0.828E+02 -.237E+02   0.239E+01 -.823E+02 0.187E+02   0.453E+00 -.937E+00 0.597E+01   -.140E-04 0.273E-03 0.960E-05
   -.317E+01 -.739E+02 -.357E+02   0.264E+01 0.734E+02 0.308E+02   0.458E+00 0.103E+01 0.601E+01   -.235E-04 -.251E-03 0.730E-04
   -.234E+01 0.863E+02 0.297E+02   0.182E+01 -.857E+02 -.247E+02   0.423E+00 -.107E+01 -.602E+01   -.115E-04 0.233E-03 -.523E-04
   -.180E+00 0.109E+03 -.467E+01   0.165E+00 -.109E+03 0.490E+01   -.360E-01 0.331E+00 -.368E+00   -.459E-05 0.356E-03 0.707E-04
   -.545E+00 -.940E+02 0.350E+01   0.512E+00 0.944E+02 -.375E+01   -.188E-01 -.297E+00 0.413E+00   -.534E-05 -.397E-03 0.810E-05
   -.262E-01 0.110E+03 -.330E+00   0.160E-01 -.110E+03 0.971E-01   -.217E-01 0.362E+00 0.342E+00   -.406E-05 0.340E-03 0.258E-04
   0.135E+00 -.952E+02 0.141E+01   -.123E+00 0.957E+02 -.117E+01   -.511E-01 -.370E+00 -.331E+00   -.670E-05 -.425E-03 0.424E-05
   -.942E-01 -.554E+02 0.735E+00   0.109E+00 0.551E+02 -.303E+00   -.194E-01 0.678E+00 -.470E+00   -.280E-05 -.237E-03 -.160E-04
   -.410E-01 0.678E+02 -.184E+01   0.576E-01 -.675E+02 0.143E+01   -.211E-01 -.657E+00 0.456E+00   -.117E-05 0.221E-03 0.967E-05
   0.534E-02 -.564E+02 -.493E+01   0.107E-01 0.561E+02 0.450E+01   -.222E-01 0.648E+00 0.460E+00   -.200E-05 -.192E-03 0.189E-04
   0.363E-01 0.681E+02 0.344E+01   -.233E-01 -.677E+02 -.300E+01   -.187E-01 -.660E+00 -.464E+00   -.211E-06 0.249E-03 -.131E-04
   -.725E-02 0.272E+02 -.112E+01   0.734E-02 -.271E+02 0.109E+01   -.323E-02 -.787E-01 0.105E+00   -.917E-06 0.121E-04 0.178E-04
   -.877E-02 -.167E+02 -.176E+01   0.121E-01 0.166E+02 0.178E+01   -.551E-02 0.816E-01 -.921E-01   -.193E-05 -.445E-04 0.168E-04
   0.203E-01 0.272E+02 -.956E-01   -.187E-01 -.271E+02 0.105E+00   -.474E-02 -.817E-01 -.873E-01   -.312E-06 0.310E-04 0.474E-04
   0.723E-02 -.160E+02 -.216E+01   -.589E-02 0.160E+02 0.213E+01   -.452E-02 0.727E-01 0.990E-01   -.106E-06 -.588E-04 -.228E-04
   -.160E+01 -.926E+02 0.159E+02   0.111E+01 0.920E+02 -.109E+02   0.467E+00 0.889E+00 -.600E+01   -.182E-04 -.325E-03 0.231E-04
   -.184E+01 0.949E+02 -.320E+02   0.135E+01 -.945E+02 0.270E+02   0.444E+00 -.842E+00 0.594E+01   -.173E-04 0.376E-03 0.854E-04
   -.201E+01 -.959E+02 -.271E+02   0.149E+01 0.953E+02 0.221E+02   0.454E+00 0.101E+01 0.600E+01   -.498E-05 -.286E-03 0.317E-04
   -.246E+01 0.927E+02 0.164E+02   0.195E+01 -.921E+02 -.114E+02   0.445E+00 -.988E+00 -.600E+01   -.157E-04 0.405E-03 0.785E-04
   -.134E+00 0.115E+03 -.511E+01   0.879E-01 -.116E+03 0.530E+01   -.106E-01 0.356E+00 -.340E+00   -.636E-08 0.246E-03 0.335E-04
   -.253E+00 -.104E+03 -.411E+01   0.231E+00 0.104E+03 0.386E+01   -.262E-01 -.311E+00 0.397E+00   -.884E-05 -.289E-03 0.109E-04
   0.219E+00 0.115E+03 0.268E+01   -.184E+00 -.116E+03 -.293E+01   -.794E-01 0.425E+00 0.328E+00   -.557E-05 0.237E-03 -.433E-04
   -.811E-01 -.100E+03 -.102E+02   0.720E-01 0.101E+03 0.104E+02   -.308E-01 -.364E+00 -.354E+00   -.477E-05 -.309E-03 0.905E-04
   -.506E-01 -.609E+02 -.178E+00   0.625E-01 0.606E+02 0.600E+00   -.182E-01 0.656E+00 -.444E+00   -.755E-06 -.126E-03 0.175E-04
   -.108E-01 0.699E+02 -.404E+01   0.322E-01 -.695E+02 0.362E+01   -.214E-01 -.663E+00 0.462E+00   -.145E-05 0.895E-04 0.174E-04
   0.573E-01 -.615E+02 -.268E+01   -.429E-01 0.612E+02 0.224E+01   -.211E-01 0.662E+00 0.453E+00   -.754E-08 -.151E-03 0.356E-04
   0.166E-01 0.691E+02 -.166E-01   0.371E-02 -.688E+02 0.457E+00   -.251E-01 -.663E+00 -.454E+00   -.262E-05 0.115E-03 -.817E-05
   0.131E-01 0.271E+02 0.148E+01   -.104E-01 -.270E+02 -.151E+01   -.500E-02 -.680E-01 0.903E-01   0.101E-05 0.798E-04 0.189E-04
   0.163E-01 -.170E+02 0.176E+01   -.125E-01 0.170E+02 -.173E+01   -.593E-02 0.758E-01 -.911E-01   0.170E-06 -.713E-04 0.419E-04
   -.185E-01 0.271E+02 0.167E+01   0.192E-01 -.270E+02 -.164E+01   -.291E-02 -.819E-01 -.980E-01   -.121E-05 0.818E-04 0.264E-05
   -.272E-01 -.174E+02 0.603E+00   0.288E-01 0.174E+02 -.630E+00   -.388E-02 0.814E-01 0.937E-01   -.924E-06 -.504E-04 0.486E-04
   0.373E+00 -.820E+02 0.407E+02   -.824E+00 0.815E+02 -.357E+02   0.416E+00 0.963E+00 -.606E+01   0.332E-06 -.187E-03 -.129E-03
   -.152E+00 0.972E+02 -.189E+02   -.308E+00 -.966E+02 0.140E+02   0.485E+00 -.941E+00 0.601E+01   -.124E-05 0.141E-03 -.819E-04
   -.233E+01 -.727E+02 -.796E+01   0.180E+01 0.722E+02 0.303E+01   0.499E+00 0.933E+00 0.599E+01   0.156E-04 -.199E-03 -.763E-04
   -.189E+01 0.987E+02 0.281E+02   0.132E+01 -.979E+02 -.232E+02   0.524E+00 -.122E+01 -.593E+01   0.114E-04 0.121E-03 -.524E-04
   0.203E+00 0.112E+03 0.110E+01   -.228E+00 -.113E+03 -.874E+00   -.388E-01 0.353E+00 -.364E+00   0.144E-06 0.324E-03 -.453E-04
   0.158E+00 -.105E+03 0.872E+01   -.177E+00 0.106E+03 -.896E+01   -.321E-01 -.329E+00 0.385E+00   0.512E-06 -.351E-03 -.869E-04
   -.371E+00 0.110E+03 0.701E+01   0.324E+00 -.111E+03 -.720E+01   0.950E-02 0.384E+00 0.315E+00   0.610E-06 0.361E-03 -.512E-04
   -.404E+00 -.108E+03 -.420E+00   0.402E+00 0.108E+03 0.650E+00   -.349E-01 -.343E+00 -.356E+00   0.112E-05 -.323E-03 -.194E-04
   0.496E-01 -.587E+02 0.583E+01   -.351E-01 0.584E+02 -.540E+01   -.204E-01 0.673E+00 -.469E+00   0.641E-06 -.263E-03 -.395E-04
   0.328E-01 0.700E+02 -.442E+00   -.171E-01 -.697E+02 0.208E-01   -.215E-01 -.646E+00 0.451E+00   -.101E-06 0.192E-03 0.104E-04
   -.133E+00 -.569E+02 0.146E+01   0.142E+00 0.566E+02 -.189E+01   -.170E-01 0.644E+00 0.444E+00   0.347E-06 -.288E-03 -.213E-04
   -.943E-01 0.704E+02 0.285E+01   0.956E-01 -.701E+02 -.243E+01   -.107E-01 -.663E+00 -.453E+00   0.420E-06 0.144E-03 -.986E-05
   0.108E-01 0.271E+02 -.787E+00   -.926E-02 -.270E+02 0.757E+00   -.322E-02 -.831E-01 0.919E-01   0.111E-05 0.374E-04 -.538E-04
   0.232E-01 -.150E+02 0.405E+00   -.188E-01 0.149E+02 -.372E+00   -.593E-02 0.730E-01 -.926E-01   0.113E-05 -.109E-03 -.445E-04
   -.250E-02 0.271E+02 -.117E+01   0.770E-02 -.270E+02 0.119E+01   -.554E-02 -.856E-01 -.874E-01   -.697E-07 0.184E-04 -.349E-04
   -.179E-01 -.152E+02 0.113E+01   0.213E-01 0.152E+02 -.116E+01   -.498E-02 0.745E-01 0.892E-01   -.350E-06 -.116E-03 -.383E-04
   0.116E+01 -.679E+02 0.178E+02   -.165E+01 0.674E+02 -.128E+02   0.443E+00 0.824E+00 -.598E+01   0.313E-04 -.240E-03 0.858E-04
   -.339E+00 0.832E+02 -.233E+02   -.148E+00 -.827E+02 0.184E+02   0.478E+00 -.808E+00 0.594E+01   0.157E-04 0.303E-03 0.803E-06
   -.152E+01 -.694E+02 -.364E+02   0.999E+00 0.689E+02 0.314E+02   0.467E+00 0.922E+00 0.600E+01   0.268E-04 -.203E-03 0.810E-04
   -.225E+01 0.838E+02 0.298E+02   0.172E+01 -.832E+02 -.248E+02   0.461E+00 -.949E+00 -.600E+01   0.135E-04 0.220E-03 -.412E-04
   0.143E+00 0.109E+03 -.470E+01   -.162E+00 -.109E+03 0.492E+01   -.343E-01 0.362E+00 -.352E+00   0.549E-05 0.365E-03 0.707E-04
   0.458E+00 -.939E+02 0.346E+01   -.470E+00 0.943E+02 -.369E+01   -.370E-01 -.348E+00 0.391E+00   0.610E-05 -.407E-03 0.465E-05
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 -----------------------------------------------------------------------------------------------
   0.530E+03 0.474E+00 0.551E+01   -.451E-12 -.178E-11 0.313E-12   -.530E+03 -.172E+00 -.538E+01   0.428E-02 -.429E-03 -.852E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001905     -0.017111      0.065464
      0.00000     12.39458      3.05075        -0.002717      0.029786     -0.069750
      1.93346     10.46111      5.78509        -0.002119     -0.029582     -0.072929
      1.93346     12.39458      1.68358        -0.002443      0.029618      0.069120
     -0.01418     18.25152      4.53460        -0.010624      0.576360     -1.067580
      0.00088      4.63550      2.93185        -0.200094     -0.842364      1.030448
      1.93077     18.23869      5.70044        -0.086369      0.631849      1.075800
      1.94025      4.62048      1.75931        -0.120971     -0.656183     -1.017728
     -0.00306      6.53902      4.42953        -0.045337     -0.097249     -0.169153
     -0.00503     16.32052      3.03944        -0.044181      0.167202      0.220541
      1.93084      6.53842      5.77800        -0.032597     -0.060995      0.124743
      1.93019     16.31720      1.68999        -0.050448      0.080431     -0.120843
      0.00000     14.32804      4.41792        -0.007393      0.384884     -0.041355
      0.00000      8.52765      3.05075        -0.003688     -0.350267      0.033946
      1.93346     14.32804      5.78509        -0.005893      0.343625      0.015139
      1.93346      8.52765      1.68358        -0.002682     -0.345433     -0.017996
      0.00000     10.46111      9.88659        -0.002503     -0.028108      0.061094
      0.00000     12.39458      8.51942        -0.003291      0.027965     -0.062138
      1.93346     10.46111     11.25376        -0.004244     -0.034838     -0.064315
      1.93346     12.39458      7.15225        -0.002955      0.030154      0.069876
     -0.01188     18.24416      9.98568        -0.028008      0.367438     -1.011469
     -0.00717      4.62091      8.41928        -0.055904     -0.416580      0.994624
      1.92475     18.24024     11.16434        -0.069031      0.480304      1.020762
      1.92848      4.61613      7.23816        -0.089539     -0.444369     -1.000994
     -0.00393      6.53877      9.89505        -0.051864     -0.082386     -0.142472
     -0.00406     16.31791      8.50969        -0.051552      0.105306      0.169624
      1.92951      6.53839     11.24704        -0.032017     -0.067252      0.108190
      1.93020     16.31654      7.15815        -0.039307      0.056122     -0.092794
      0.00000     14.32804      9.88659        -0.005132      0.357244     -0.038852
      0.00000      8.52765      8.51942        -0.004571     -0.354811      0.040019
      1.93346     14.32804     11.25376        -0.006252      0.345506      0.029503
      1.93346      8.52765      7.15225        -0.005764     -0.340726     -0.023128
      0.00000     10.46111     15.35526        -0.003218     -0.029865      0.072144
      0.00000     12.39458     13.98809        -0.002250      0.030552     -0.066621
      1.93346     10.46111      0.31642        -0.003176     -0.022988     -0.078425
      1.93346     12.39458     12.62092        -0.003253      0.027740      0.073119
     -0.01156     18.24213     15.45013        -0.023158      0.342982     -1.007100
     -0.00838      4.61900     13.89235        -0.045685     -0.354187      0.989433
      1.92423     18.24081      0.22569        -0.058293      0.426343      1.003883
      1.92631      4.61523     12.70940        -0.071365     -0.401144     -0.988547
     -0.00282      6.53869     15.36433        -0.056458     -0.080121     -0.147119
     -0.00427     16.31684     13.97965        -0.048065      0.097398      0.152892
      1.93177      6.53872      0.30877        -0.044636     -0.017151      0.075282
      1.92922     16.31679     12.62808        -0.039985      0.063017     -0.125110
      0.00000     14.32804     15.35526        -0.006290      0.352220     -0.022977
      0.00000      8.52765     13.98809        -0.000032     -0.345432      0.033993
      1.93346     14.32804      0.31642        -0.006788      0.351951      0.014629
      1.93346      8.52765     12.62092        -0.004865     -0.350296     -0.014469
      3.86693     10.46111      4.41792        -0.002412     -0.018158      0.062648
      3.86693     12.39458      3.05075        -0.002196      0.029246     -0.065846
      5.80039     10.46111      5.78509        -0.002264     -0.029434     -0.070983
      5.80039     12.39458      1.68358        -0.002429      0.030465      0.065486
      3.85523     18.24030      4.50942        -0.035287      0.379682     -1.056877
      3.85654      4.61968      2.95920         0.024172     -0.381853      1.031143
      5.77851     18.24109      5.70041        -0.031533      0.385345      1.062259
      5.78439      4.62416      1.76896        -0.049495     -0.434980     -1.012188
      3.86327      6.53921      4.42574        -0.063395     -0.064149     -0.136470
      3.86292     16.31759      3.04317        -0.051760      0.077681      0.140101
      5.79478      6.53874      5.77744        -0.038191     -0.087924      0.125945
      5.79472     16.31653      1.68976        -0.037616      0.083560     -0.126807
      3.86693     14.32804      4.41792        -0.005983      0.358125     -0.035060
      3.86693      8.52765      3.05075        -0.005837     -0.342006      0.029318
      5.80039     14.32804      5.78509        -0.008413      0.344895      0.022029
      5.80039      8.52765      1.68358        -0.009484     -0.347830     -0.032465
      3.86693     10.46111      9.88659        -0.001735     -0.029365      0.061170
      3.86693     12.39458      8.51942        -0.001661      0.028149     -0.060782
      5.80039     10.46111     11.25376        -0.000417     -0.032474     -0.062948
      5.80039     12.39458      7.15225        -0.001640      0.030379      0.066761
      3.85562     18.24091      9.97930        -0.043435      0.339540     -0.999932
      3.85715      4.61791      8.42584        -0.009660     -0.323699      0.990017
      5.78683     18.24113     11.16466        -0.054752      0.391470      1.016010
      5.78987      4.61587      7.24018        -0.070813     -0.367086     -0.997256
      3.86283      6.53902      9.89389        -0.053183     -0.071184     -0.131435
      3.86203     16.31638      8.51127        -0.048640      0.070109      0.156185
      5.79545      6.53860     11.24682        -0.035593     -0.077023      0.111028
      5.79485     16.31581      7.16005        -0.046387      0.069943     -0.123243
      3.86693     14.32804      9.88659        -0.008524      0.348805     -0.031152
      3.86693      8.52765      8.51942        -0.007480     -0.351924      0.036850
      5.80039     14.32804     11.25376        -0.008094      0.347649      0.029655
      5.80039      8.52765      7.15225        -0.005245     -0.338155     -0.028542
      3.86693     10.46111     15.35526        -0.001519     -0.030958      0.071156
      3.86693     12.39458     13.98809        -0.002724      0.031285     -0.065879
      5.80039     10.46111      0.31642        -0.000654     -0.020870     -0.071128
      5.80039     12.39458     12.62092        -0.001472      0.027195      0.073115
      3.85586     18.24021     15.44703        -0.030729      0.319386     -0.999572
      3.85704      4.61750     13.89569        -0.025830     -0.307106      0.984345
      5.78874     18.24084      0.22599        -0.056690      0.402346      1.000483
      5.79027      4.61513     12.71054        -0.055006     -0.358352     -0.985738
      3.86217      6.54033     15.36265        -0.035973     -0.061420     -0.166484
      3.86247     16.31623     13.98015        -0.048907      0.079988      0.146102
      5.79440      6.54023      0.30587        -0.056422     -0.060578      0.112231
      5.79547     16.31648     12.62870        -0.041244      0.065810     -0.132355
      3.86693     14.32804     15.35526        -0.006762      0.346628     -0.022157
      3.86693      8.52765     13.98809        -0.012574     -0.339754      0.022698
      5.80039     14.32804      0.31642        -0.008519      0.349559      0.014177
      5.80039      8.52765     12.62092        -0.008110     -0.355498     -0.013136
      6.87692     24.99045      8.68246        -0.530004      0.037124     -0.318978
     -0.06587      2.90041      3.24574         2.939295      2.364217      1.738833
      1.91097      2.91098      1.38013         2.134500      2.059514     -1.201864
     -0.02100      2.92174      8.78393         0.061191      0.889899      0.492590
      1.90867      2.91873      6.86089         0.631669      1.187949     -0.629827
     -0.01321      2.92499     14.26394        -0.318205      0.653765      0.361058
      1.90978      2.91969     12.33349         0.356942      1.014081     -0.542235
      3.85531      2.92541      3.33368        -0.293935      0.734916      0.376283
      5.76043      2.92365      1.39367         0.203373      1.059108     -0.616582
      3.85693      2.92738      8.80252        -0.418953      0.589345      0.337779
      5.77233      2.92160      6.86510         0.190174      0.916814     -0.484175
      3.85869      2.92755     14.27331        -0.511285      0.526677      0.297062
      5.77491      2.92107     12.33482         0.143671      0.886091     -0.473777
     -0.01760     19.97878      4.22624         0.515238     -1.317348     -0.713358
      1.91137     19.94565      6.08874         1.699192     -1.866105      1.022375
     -0.00994     19.94279      9.62586        -0.211442     -0.761017     -0.413161
      1.90872     19.93829     11.54646         0.524991     -1.174035      0.595250
     -0.00786     19.93711     15.08011        -0.409551     -0.621031     -0.337786
      1.90953     19.93764      0.60626         0.268925     -1.006517      0.501938
      3.85886     19.93542      4.13280        -0.408147     -0.659987     -0.303512
      5.75393     19.93191      6.09796        -0.238663     -0.731905      0.330053
      3.85974     19.93235      9.60421        -0.448339     -0.584438     -0.315203
      5.77006     19.93479     11.54777         0.065968     -0.878198      0.435534
      3.86079     19.93103     15.07029        -0.547699     -0.514719     -0.285716
      5.77469     19.93595      0.60563         0.059450     -0.878596      0.423660
      6.87416      2.58887      2.87744        -2.609025     -1.147608     -1.152912
      1.10646      2.56557      1.72326        -2.021349     -0.946623      0.794856
      6.85864      2.54769      8.46404         0.062497     -0.008124      0.020463
      1.07599      2.54622      7.19637        -0.508167     -0.259549      0.170888
      6.85600      2.53958     13.95676         0.418997      0.167359      0.140713
      1.06980      2.54293     12.66518        -0.237577     -0.125614      0.065104
      2.99337      2.53958      3.02774         0.338035      0.120661      0.116040
      4.92182      2.54142      1.73079        -0.123876     -0.036836      0.041938
      2.99024      2.53453      8.50453         0.500184      0.206782      0.166044
      4.92935      2.54074      7.19699        -0.073032     -0.039712      0.002490
      2.98868      2.53403     13.97699         0.590617      0.256779      0.191030
      4.93022      2.54023     12.66566        -0.029457     -0.021706     -0.012678
      6.88510     20.34257      4.58201        -0.445197      0.184507      0.157549
      1.09799     20.29413      5.74219        -1.510532      0.745158     -0.598410
      6.86670     20.33134      9.93868         0.290052     -0.133175     -0.105639
      1.07346     20.31077     11.20875        -0.388039      0.212868     -0.136520
      6.86128     20.32997     15.38423         0.486530     -0.229739     -0.166063
      1.06762     20.31273      0.27056        -0.148519      0.086429     -0.038197
      2.99519     20.32692      4.43979         0.462275     -0.202208     -0.158191
      4.90940     20.31704      5.74068         0.325066     -0.160334      0.147986
      2.99308     20.32980      9.89941         0.527394     -0.234038     -0.182698
      4.92546     20.31509     11.20952         0.040947     -0.009622      0.037601
      2.99072     20.32789     15.36520         0.621830     -0.289382     -0.203134
      4.92801     20.31570      0.27183         0.055592     -0.017062      0.043408
      6.44369     27.07141     10.48544        -0.054781      0.444997     -0.246015
      5.86988     26.26849     11.95048        -0.207281     -0.018661      0.183515
      7.53615     26.01979     11.39515         0.568771      0.223907      0.378382
      7.37397     23.71174     11.31960         0.548891     -0.333525      0.375419
      5.68547     23.65521     11.85992        -0.222668      0.026117      0.226356
      6.15366     22.88870     10.34018        -0.125716     -0.448260     -0.300149
      6.26965     27.16881      7.13661         0.037082      0.454379      0.310541
      6.94506     26.16778      5.85016         0.462090      0.284634     -0.540782
      5.22070     26.58577      5.83839        -0.271069      0.007487     -0.140859
      5.03107     23.80890      5.75959        -0.279522      0.034064     -0.154415
      6.79667     23.97818      5.79615         0.455949     -0.316941     -0.584196
      5.97658     23.01374      7.02615        -0.031646     -0.493718      0.282473
      0.09624     26.12730      8.62742         0.075992      0.278271      0.023721
      7.64901     23.72780      8.55591         0.038567     -0.270157      0.009629
      6.10253     24.99851     10.25225         0.192357     -0.104638     -0.180041
      5.84141     25.10774      7.25352         0.368677     -0.126353      0.735154
      6.50581     26.15955     11.06592        -0.326175     -0.746288     -0.092423
      6.33674     23.73716     10.98579        -0.236242      0.912359     -0.116363
      6.07007     26.33267      6.48026        -0.274581     -0.781645     -0.002711
      5.90266     23.90199      6.41437        -0.200865      0.887127      0.131973
 -----------------------------------------------------------------------------------
    total drift:                                0.012412      0.300965      0.117107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -889.5596073064 eV

  energy  without entropy=     -889.6386354588  energy(sigma->0) =     -889.58595002
 
 d Force = 0.5473613E-02[ 0.720E-03, 0.102E-01]  d Energy = 0.1961749E-02 0.351E-02
 d Force =-0.1548833E+02[-0.155E+02,-0.155E+02]  d Ewald  =-0.1548839E+02 0.536E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.8865202E+01  (-0.2137383E+03)
 number of electron     596.0000197 magnetization 
 augmentation part       -5.0872878 magnetization 

  free energy =  -0.880694399831E+03  energy without entropy=  -0.880730349756E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.9884822E+01  (-0.1195282E+02)
 number of electron     596.0000198 magnetization 
 augmentation part       -5.1949679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6909
  0.6909

  free energy =  -0.890579221667E+03  energy without entropy=  -0.890652495527E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.5576737E+00  (-0.3100347E+00)
 number of electron     596.0000199 magnetization 
 augmentation part       -5.0479448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9939
  0.9939  0.9939

  free energy =  -0.890021547938E+03  energy without entropy=  -0.890085155099E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3234260E+00  (-0.2930576E+00)
 number of electron     596.0000194 magnetization 
 augmentation part       -5.4018041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9927
  1.1724  1.1724  0.6334

  free energy =  -0.889698121891E+03  energy without entropy=  -0.889779808240E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2422163E-01  (-0.5159716E-01)
 number of electron     596.0000194 magnetization 
 augmentation part       -5.5034072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0752
  1.8671  1.0056  0.7140  0.7140

  free energy =  -0.889722343522E+03  energy without entropy=  -0.889784440401E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   6)  ---------------------------------------



 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.1398556E-01  (-0.1112139E-01)
 number of electron     596.0000194 magnetization 
 augmentation part       -5.4787677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1043
  1.9768  0.9381  0.9381  0.9974  0.6712

  free energy =  -0.889708357964E+03  energy without entropy=  -0.889771048010E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1664650E-01  (-0.3393230E-01)
 number of electron     596.0000195 magnetization 
 augmentation part       -5.3901882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0372
  2.0248  0.9635  0.9635  0.9911  0.6402  0.6402

  free energy =  -0.889691711460E+03  energy without entropy=  -0.889768418601E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2930291E-02  (-0.3123960E-02)
 number of electron     596.0000196 magnetization 
 augmentation part       -5.3718323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0476
  2.1026  0.8665  0.8665  0.9165  0.9165  0.8325  0.8325

  free energy =  -0.889688781169E+03  energy without entropy=  -0.889767844779E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.3555914E-02  (-0.1268436E-02)
 number of electron     596.0000196 magnetization 
 augmentation part       -5.3559815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0729
  2.1668  1.0895  1.0895  0.9579  0.9579  0.9432  0.6891  0.6891

  free energy =  -0.889685225255E+03  energy without entropy=  -0.889774515726E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  10)  ---------------------------------------



 eigenvalue-minimisations  :  2192
 total energy-change (2. order) : 0.3606885E-02  (-0.1242070E-02)
 number of electron     596.0000196 magnetization 
 augmentation part       -5.3611840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0666
  2.3202  0.9991  0.9991  1.1579  1.1579  0.8290  0.8290  0.6919  0.6158

  free energy =  -0.889681618371E+03  energy without entropy=  -0.889768843433E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  11)  ---------------------------------------



 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.3073534E-03  (-0.6167368E-03)
 number of electron     596.0000196 magnetization 
 augmentation part       -5.3643817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0210
  2.3778  1.5691  0.9030  0.9030  1.0880  0.7530  0.7530  0.6126  0.6251  0.6251

  free energy =  -0.889681925724E+03  energy without entropy=  -0.889750086077E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  12)  ---------------------------------------



 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.5236600E-03  (-0.8482320E-03)
 number of electron     596.0000196 magnetization 
 augmentation part       -5.3541543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0627
  2.3539  1.7308  1.0402  1.0402  0.9574  0.9574  0.9534  0.8107  0.8107  0.5173
  0.5173

  free energy =  -0.889681402064E+03  energy without entropy=  -0.889763509251E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.8197632E-04  (-0.2117099E-03)
 number of electron     596.0000196 magnetization 
 augmentation part       -5.3535158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0529
  2.4884  1.4250  1.2457  1.2457  0.9422  0.9422  1.1005  0.6122  0.6122  0.7248
  0.7248  0.5711

  free energy =  -0.889681484040E+03  energy without entropy=  -0.889760112560E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  14)  ---------------------------------------



 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.3503095E-03  (-0.5297845E-03)
 number of electron     596.0000196 magnetization 
 augmentation part       -5.3592297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9976
  2.4900  1.2189  1.2189  1.2298  1.2298  0.9744  0.9744  0.6100  0.6100  0.6781
  0.6503  0.6503  0.4345

  free energy =  -0.889681133731E+03  energy without entropy=  -0.889756907198E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2628403E-04  (-0.5131647E-04)
 number of electron     596.0000196 magnetization 
 augmentation part       -5.3610447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0089
  2.5172  1.2873  1.2873  1.2000  1.2000  1.0084  1.0084  0.8039  0.8039  0.5528
  0.5528  0.7330  0.5851  0.5851

  free energy =  -0.889681160015E+03  energy without entropy=  -0.889758130211E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  16)  ---------------------------------------



 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2161127E-04  (-0.6191001E-05)
 number of electron     596.0000196 magnetization 
 augmentation part       -5.3605267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0524
  2.5515  1.7611  1.3966  1.3966  0.9556  0.9556  0.5749  0.5749  1.0033  1.0033
  0.8771  0.8771  0.6408  0.6084  0.6084

  free energy =  -0.889681181626E+03  energy without entropy=  -0.889759093062E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  17)  ---------------------------------------



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5503619E-04  (-0.3008628E-04)
 number of electron     596.0000196 magnetization 
 augmentation part       -5.3593369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0647
  2.5235  1.7986  1.4887  1.4887  0.9845  0.9845  1.0849  1.0849  0.5755  0.5755
  0.9207  0.9207  0.6681  0.6681  0.7463  0.5222

  free energy =  -0.889681236662E+03  energy without entropy=  -0.889759949542E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  18)  ---------------------------------------



 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2708849E-04  (-0.3705290E-05)
 number of electron     596.0000196 magnetization 
 augmentation part       -5.3592406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1129
  2.5545  1.9986  1.9163  1.9163  1.0706  1.0706  0.9928  0.9928  0.5768  0.5768
  1.0314  0.7720  0.7720  0.7068  0.7068  0.7131  0.5510

  free energy =  -0.889681263751E+03  energy without entropy=  -0.889759733068E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  19)  ---------------------------------------



 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.3140657E-04  (-0.8992724E-06)
 number of electron     596.0000196 magnetization 
 augmentation part       -5.3593266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1164
  2.4750  2.4750  1.7466  1.7466  1.1644  1.1644  0.9600  0.9600  0.5764  0.5764
  1.0380  0.8858  0.8858  0.6904  0.6904  0.7616  0.7616  0.5372

  free energy =  -0.889681295157E+03  energy without entropy=  -0.889759864199E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  20)  ---------------------------------------



 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.1302984E-04  (-0.9203640E-06)
 number of electron     596.0000196 magnetization 
 augmentation part       -5.3594396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1477
  2.7207  2.7207  1.5325  1.5325  1.3262  1.3262  1.1424  1.1424  0.9897  0.9897
  0.5763  0.5763  0.8986  0.8986  0.7483  0.7483  0.7010  0.7010  0.5348

  free energy =  -0.889681308187E+03  energy without entropy=  -0.889759702755E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  21)  ---------------------------------------



 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.1894375E-04  (-0.1577529E-05)
 number of electron     596.0000196 magnetization 
 augmentation part       -5.3597998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1855
  2.9363  2.9363  2.3094  1.2497  1.2497  1.3427  1.3427  0.9758  0.9758  1.0652
  1.0652  0.5762  0.5762  0.8154  0.8154  0.8405  0.6948  0.6948  0.7081  0.5392

  free energy =  -0.889681327131E+03  energy without entropy=  -0.889759418998E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  22)  ---------------------------------------



 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.1088042E-04  (-0.1018120E-05)
 number of electron     596.0000196 magnetization 
 augmentation part       -5.3599058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1840
  3.3893  2.4714  2.4714  1.3984  1.3984  1.2679  1.2679  1.0828  1.0828  0.9595
  0.9595  0.5762  0.5762  0.9555  0.8208  0.8208  0.7097  0.7097  0.7031  0.7031
  0.5395

  free energy =  -0.889681338011E+03  energy without entropy=  -0.889759499931E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  23)  ---------------------------------------



 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3466681E-05  (-0.1288888E-06)
 number of electron     596.0000196 magnetization 
 augmentation part       -5.3599058 magnetization 

  free energy =  -0.889681341478E+03  energy without entropy=  -0.889759423410E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.8107       2 -87.8129       3 -87.8127       4 -87.8122       5 -87.7875
       6 -87.7007       7 -87.6857       8 -87.6801       9 -87.6419      10 -87.6697
      11 -87.6417      12 -87.6444      13 -87.8184      14 -87.8071      15 -87.8092
      16 -87.8112      17 -87.8131      18 -87.8128      19 -87.8132      20 -87.8104
      21 -87.7560      22 -87.7489      23 -87.7208      24 -87.7297      25 -87.6493
      26 -87.6501      27 -87.6464      28 -87.6259      29 -87.8160      30 -87.8170
      31 -87.8129      32 -87.8180      33 -87.8142      34 -87.8137      35 -87.8103
      36 -87.8124      37 -87.7637      38 -87.7642      39 -87.7391      40 -87.7454
      41 -87.6528      42 -87.6485      43 -87.6217      44 -87.6379      45 -87.8172
      46 -87.8183      47 -87.8165      48 -87.8176      49 -87.8153      50 -87.8149
      51 -87.8144      52 -87.8145      53 -87.7461      54 -87.7600      55 -87.7709
      56 -87.7953      57 -87.6466      58 -87.6442      59 -87.6424      60 -87.6426
      61 -87.8183      62 -87.8188      63 -87.8187      64 -87.8232      65 -87.8138
      66 -87.8128      67 -87.8129      68 -87.8143      69 -87.7470      70 -87.7523
      71 -87.7418      72 -87.7480      73 -87.6469      74 -87.6404      75 -87.6479
      76 -87.6507      77 -87.8137      78 -87.8174      79 -87.8139      80 -87.8182
      81 -87.8134      82 -87.8141      83 -87.8151      84 -87.8129      85 -87.7582
      86 -87.7651      87 -87.7475      88 -87.7532      89 -87.6382      90 -87.6446
      91 -87.6588      92 -87.6435      93 -87.8177      94 -87.8120      95 -87.8163
      96 -87.8156      97 -86.3282      98 -74.4993      99 -74.4450     100 -74.4800
     101 -74.4220     102 -74.4884     103 -74.4190     104 -74.5257     105 -74.7810
     106 -74.4651     107 -74.4674     108 -74.4788     109 -74.4359     110 -74.5430
     111 -74.3418     112 -74.4643     113 -74.3668     114 -74.4625     115 -74.3938
     116 -74.4453     117 -74.4926     118 -74.4330     119 -74.4057     120 -74.4526
     121 -74.4041     122 -37.0894     123 -37.2603     124 -37.8868     125 -37.6705
     126 -38.0508     127 -37.7638     128 -38.0911     129 -38.0871     130 -38.0803
     131 -37.8635     132 -38.1323     133 -37.8530     134 -37.7576     135 -37.2414
     136 -37.9947     137 -37.6289     138 -38.0693     139 -37.7554     140 -38.0553
     141 -38.0017     142 -38.0585     143 -37.8296     144 -38.1272     145 -37.8421
     146 -34.9455     147 -34.9717     148 -34.7576     149 -34.7909     150 -34.9770
     151 -35.0359     152 -34.9651     153 -34.8452     154 -34.9655     155 -34.9679
     156 -34.8397     157 -34.9062     158 -33.8523     159 -33.8433     160 -65.8408
     161 -65.8636     162 -52.0884     163 -52.1438     164 -52.1144     165 -52.1103
 
 
 
 E-fermi :   1.9828     XC(G=0):  -6.8794     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9150      2.00000
      2     -18.8320      2.00000
      3     -18.8119      2.00000
      4     -18.8067      2.00000
      5     -18.7993      2.00000
      6     -18.7805      2.00000
      7     -18.5257      2.00000
      8     -18.5112      2.00000
      9     -18.5087      2.00000
     10     -18.4751      2.00000
     11     -18.4743      2.00000
     12     -18.4441      2.00000
     13     -18.3659      2.00000
     14     -18.3633      2.00000
     15     -18.3411      2.00000
     16     -18.3306      2.00000
     17     -18.3127      2.00000
     18     -18.1644      2.00000
     19     -18.1207      2.00000
     20     -18.1004      2.00000
     21     -18.0850      2.00000
     22     -18.0549      2.00000
     23     -17.9004      2.00000
     24     -17.8164      2.00000
     25     -15.3741      2.00000
     26     -15.1407      2.00000
     27     -10.4950      2.00000
     28     -10.4392      2.00000
     29     -10.3242      2.00000
     30      -9.8912      2.00000
     31      -9.8574      2.00000
     32      -9.8547      2.00000
     33      -9.4516      2.00000
     34      -9.4424      2.00000
     35      -9.4239      2.00000
     36      -9.0344      2.00000
     37      -9.0210      2.00000
     38      -8.7868      2.00000
     39      -8.6192      2.00000
     40      -8.5290      2.00000
     41      -8.5218      2.00000
     42      -8.4745      2.00000
     43      -8.4703      2.00000
     44      -8.3247      2.00000
     45      -8.3246      2.00000
     46      -8.1830      2.00000
     47      -8.1804      2.00000
     48      -8.1356      2.00000
     49      -8.1332      2.00000
     50      -8.1322      2.00000
     51      -8.1299      2.00000
     52      -8.0652      2.00000
     53      -8.0616      2.00000
     54      -8.0506      2.00000
     55      -8.0035      2.00000
     56      -8.0020      2.00000
     57      -7.9872      2.00000
     58      -7.9406      2.00000
     59      -7.9312      2.00000
     60      -7.7809      2.00000
     61      -7.7597      2.00000
     62      -7.7567      2.00000
     63      -7.7468      2.00000
     64      -7.5842      2.00000
     65      -7.5538      2.00000
     66      -7.4674      2.00000
     67      -7.4253      2.00000
     68      -7.4113      2.00000
     69      -7.4072      2.00000
     70      -7.2994      2.00000
     71      -7.0822      2.00000
     72      -7.0277      2.00000
     73      -7.0131      2.00000
     74      -6.9669      2.00000
     75      -6.9360      2.00000
     76      -6.9316      2.00000
     77      -6.7800      2.00000
     78      -6.5243      2.00000
     79      -6.5071      2.00000
     80      -6.4996      2.00000
     81      -6.4818      2.00000
     82      -6.4450      2.00000
     83      -6.4149      2.00000
     84      -6.4080      2.00000
     85      -6.3971      2.00000
     86      -6.3773      2.00000
     87      -6.2994      2.00000
     88      -6.2739      2.00000
     89      -6.1933      2.00000
     90      -6.1662      2.00000
     91      -6.1345      2.00000
     92      -6.0926      2.00000
     93      -5.9735      2.00000
     94      -5.9586      2.00000
     95      -5.9292      2.00000
     96      -5.9091      2.00000
     97      -5.8895      2.00000
     98      -5.8433      2.00000
     99      -5.5726      2.00000
    100      -5.5520      2.00000
    101      -5.5265      2.00000
    102      -5.4299      2.00000
    103      -5.4280      2.00000
    104      -5.4196      2.00000
    105      -5.4133      2.00000
    106      -5.3986      2.00000
    107      -5.3822      2.00000
    108      -5.3070      2.00000
    109      -5.2925      2.00000
    110      -5.2410      2.00000
    111      -5.2408      2.00000
    112      -5.2397      2.00000
    113      -5.2390      2.00000
    114      -5.1875      2.00000
    115      -5.1500      2.00000
    116      -5.0384      2.00000
    117      -5.0353      2.00000
    118      -4.9874      2.00000
    119      -4.9609      2.00000
    120      -4.9592      2.00000
    121      -4.9385      2.00000
    122      -4.9331      2.00000
    123      -4.9199      2.00000
    124      -4.9127      2.00000
    125      -4.9064      2.00000
    126      -4.8963      2.00000
    127      -4.8089      2.00000
    128      -4.8007      2.00000
    129      -4.7843      2.00000
    130      -4.7742      2.00000
    131      -4.5308      2.00000
    132      -4.4552      2.00000
    133      -4.4395      2.00000
    134      -4.2608      2.00000
    135      -4.2448      2.00000
    136      -4.2292      2.00000
    137      -4.2247      2.00000
    138      -4.2067      2.00000
    139      -4.2041      2.00000
    140      -4.1999      2.00000
    141      -4.1923      2.00000
    142      -4.1618      2.00000
    143      -4.0356      2.00000
    144      -3.8585      2.00000
    145      -3.8549      2.00000
    146      -3.8308      2.00000
    147      -3.6129      2.00000
    148      -3.5858      2.00000
    149      -3.4970      2.00000
    150      -3.2414      2.00000
    151      -3.2094      2.00000
    152      -3.2003      2.00000
    153      -3.1502      2.00000
    154      -3.0835      2.00000
    155      -3.0616      2.00000
    156      -2.9075      2.00000
    157      -2.8961      2.00000
    158      -2.8874      2.00000
    159      -2.8860      2.00000
    160      -2.8450      2.00000
    161      -2.8302      2.00000
    162      -2.8281      2.00000
    163      -2.8235      2.00000
    164      -2.7063      2.00000
    165      -2.7050      2.00000
    166      -2.6045      2.00000
    167      -2.5567      2.00000
    168      -2.5364      2.00000
    169      -2.5098      2.00000
    170      -2.5051      2.00000
    171      -2.4460      2.00000
    172      -2.4420      2.00000
    173      -2.4250      2.00000
    174      -2.4130      2.00000
    175      -2.3986      2.00000
    176      -2.3938      2.00000
    177      -2.3842      2.00000
    178      -2.3429      2.00000
    179      -2.1992      2.00000
    180      -2.1982      2.00000
    181      -2.1891      2.00000
    182      -2.1860      2.00000
    183      -2.1849      2.00000
    184      -2.1821      2.00000
    185      -2.1135      2.00000
    186      -1.9977      2.00000
    187      -1.9887      2.00000
    188      -1.9814      2.00000
    189      -1.9771      2.00000
    190      -1.9768      2.00000
    191      -1.9545      2.00000
    192      -1.9400      2.00000
    193      -1.9188      2.00000
    194      -1.9160      2.00000
    195      -1.9011      2.00000
    196      -1.8795      2.00000
    197      -1.8771      2.00000
    198      -1.8396      2.00000
    199      -1.8082      2.00000
    200      -1.8043      2.00000
    201      -1.7636      2.00000
    202      -1.7379      2.00000
    203      -1.7269      2.00000
    204      -1.7245      2.00000
    205      -1.7234      2.00000
    206      -1.7154      2.00000
    207      -1.7050      2.00000
    208      -1.6798      2.00000
    209      -1.6683      2.00000
    210      -1.6385      2.00000
    211      -1.6227      2.00000
    212      -1.6144      2.00000
    213      -1.5996      2.00000
    214      -1.5804      2.00000
    215      -1.5643      2.00000
    216      -1.5512      2.00000
    217      -1.5107      2.00000
    218      -1.5082      2.00000
    219      -1.5059      2.00000
    220      -1.4221      2.00000
    221      -1.3845      2.00000
    222      -1.3819      2.00000
    223      -1.3527      2.00000
    224      -1.3512      2.00000
    225      -1.3121      2.00000
    226      -1.1963      2.00000
    227      -1.1892      2.00000
    228      -1.1861      2.00000
    229      -1.1855      2.00000
    230      -1.1851      2.00000
    231      -1.1776      2.00000
    232      -1.1710      2.00000
    233      -1.0788      2.00000
    234      -1.0749      2.00000
    235      -1.0097      2.00000
    236      -0.9816      2.00000
    237      -0.9751      2.00000
    238      -0.9613      2.00000
    239      -0.9201      2.00000
    240      -0.9083      2.00000
    241      -0.9071      2.00000
    242      -0.9046      2.00000
    243      -0.9008      2.00000
    244      -0.8986      2.00000
    245      -0.8982      2.00000
    246      -0.8465      2.00000
    247      -0.5799      2.00000
    248      -0.5637      2.00000
    249      -0.5581      2.00000
    250      -0.5532      2.00000
    251      -0.5514      2.00000
    252      -0.5488      2.00000
    253      -0.5471      2.00000
    254      -0.5446      2.00000
    255      -0.4890      2.00000
    256      -0.4775      2.00000
    257      -0.4766      2.00000
    258      -0.4220      2.00000
    259      -0.4199      2.00000
    260      -0.2915      2.00000
    261      -0.2836      2.00000
    262      -0.2334      2.00000
    263      -0.2257      2.00000
    264      -0.2182      2.00000
    265      -0.2131      2.00000
    266      -0.2028      2.00000
    267      -0.1853      2.00000
    268      -0.1773      2.00000
    269      -0.0166      2.00000
    270      -0.0104      2.00000
    271      -0.0041      2.00000
    272      -0.0009      2.00000
    273       0.0109      2.00000
    274       0.1477      2.00000
    275       0.1525      2.00000
    276       0.2275      2.00000
    277       0.2292      2.00000
    278       0.2575      2.00000
    279       0.2584      2.00000
    280       0.3358      2.00000
    281       0.3383      2.00000
    282       0.3783      2.00000
    283       0.5739      2.00000
    284       0.5925      2.00000
    285       0.6200      2.00000
    286       0.6220      2.00000
    287       0.6922      2.00000
    288       0.6937      2.00000
    289       0.7230      2.00000
    290       0.7276      2.00000
    291       0.7408      2.00000
    292       0.7440      2.00000
    293       1.0332      2.00000
    294       1.1306      2.00000
    295       1.3714      2.00014
    296       1.4033      2.00033
    297       1.7749      2.05747
    298       1.8103      2.00861
    299       2.1138      0.11366
    300       2.1922     -0.05874
    301       2.1939     -0.05998
    302       2.2214     -0.07060
    303       2.4305     -0.00686
    304       2.4309     -0.00681
    305       2.4990     -0.00160
    306       2.5016     -0.00151
    307       2.5774     -0.00022
    308       2.7397     -0.00000
    309       2.7457     -0.00000
    310       2.8220     -0.00000
    311       2.9638     -0.00000
    312       3.0524     -0.00000
    313       3.0535     -0.00000
    314       3.0703     -0.00000
    315       3.0707     -0.00000
    316       3.2157     -0.00000
    317       3.2166     -0.00000
    318       3.2439     -0.00000
    319       3.2477     -0.00000
    320       3.2529     -0.00000
    321       3.2557     -0.00000
    322       3.2715     -0.00000
    323       3.2726     -0.00000
    324       3.3608     -0.00000
    325       3.3647     -0.00000
    326       3.3887     -0.00000
    327       3.3904     -0.00000
    328       3.3906     -0.00000
    329       3.3912     -0.00000
    330       3.3924     -0.00000
    331       3.4217     -0.00000
    332       3.4227     -0.00000
    333       3.4694     -0.00000
    334       3.4753     -0.00000
    335       3.4813     -0.00000
    336       3.4838     -0.00000
    337       3.5094     -0.00000
    338       3.5124     -0.00000
    339       3.5915     -0.00000
    340       3.5950     -0.00000
    341       3.7548     -0.00000
    342       3.7603     -0.00000
    343       3.8395     -0.00000
    344       3.8570     -0.00000
    345       3.9117     -0.00000
    346       3.9239     -0.00000
    347       3.9266     -0.00000
    348       3.9315     -0.00000
    349       3.9676     -0.00000
    350       4.0055     -0.00000
    351       4.0092     -0.00000
    352       4.0174     -0.00000
    353       4.0207     -0.00000
    354       4.0589     -0.00000
    355       4.2053     -0.00000
    356       4.2960     -0.00000
    357       4.3694     -0.00000
    358       4.3746     -0.00000
    359       4.3926     -0.00000
    360       4.3952     -0.00000
    361       4.3971     -0.00000
    362       4.4000     -0.00000
    363       4.4233     -0.00000
    364       4.5408     -0.00000
    365       4.6006     -0.00000
    366       4.6038     -0.00000
    367       4.6501     -0.00000
    368       4.6539     -0.00000
    369       4.6669     -0.00000
    370       4.6692     -0.00000
    371       4.7275     -0.00000
    372       4.7289     -0.00000
    373       4.7514     -0.00000
    374       4.7742     -0.00000
    375       4.7841     -0.00000
    376       4.8522     -0.00000
    377       4.8627     -0.00000
    378       4.8662     -0.00000
    379       4.8679     -0.00000
    380       4.8746     -0.00000
    381       4.9882     -0.00000
    382       4.9925     -0.00000
    383       4.9951     -0.00000
    384       5.0034     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8937      2.00000
      2     -18.7468      2.00000
      3     -18.7327      2.00000
      4     -18.7212      2.00000
      5     -18.7085      2.00000
      6     -18.7071      2.00000
      7     -18.6903      2.00000
      8     -18.6883      2.00000
      9     -18.6569      2.00000
     10     -18.6477      2.00000
     11     -18.5805      2.00000
     12     -18.5604      2.00000
     13     -18.2363      2.00000
     14     -18.2221      2.00000
     15     -18.2148      2.00000
     16     -18.1978      2.00000
     17     -18.1845      2.00000
     18     -18.1837      2.00000
     19     -18.1641      2.00000
     20     -18.1346      2.00000
     21     -18.1289      2.00000
     22     -18.1018      2.00000
     23     -17.9112      2.00000
     24     -17.8226      2.00000
     25     -15.3741      2.00000
     26     -15.1406      2.00000
     27     -10.4949      2.00000
     28     -10.4391      2.00000
     29      -9.7969      2.00000
     30      -9.7921      2.00000
     31      -9.3771      2.00000
     32      -9.3608      2.00000
     33      -9.3544      2.00000
     34      -9.3530      2.00000
     35      -9.3504      2.00000
     36      -9.3464      2.00000
     37      -8.9610      2.00000
     38      -8.9560      2.00000
     39      -8.9479      2.00000
     40      -8.9326      2.00000
     41      -8.9296      2.00000
     42      -8.9015      2.00000
     43      -8.6192      2.00000
     44      -8.5641      2.00000
     45      -8.5591      2.00000
     46      -8.5415      2.00000
     47      -8.5160      2.00000
     48      -8.3111      2.00000
     49      -8.2786      2.00000
     50      -8.1190      2.00000
     51      -8.1159      2.00000
     52      -8.1053      2.00000
     53      -8.1026      2.00000
     54      -8.0581      2.00000
     55      -8.0421      2.00000
     56      -8.0376      2.00000
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     58      -7.9933      2.00000
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     60      -7.7927      2.00000
     61      -7.7711      2.00000
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     64      -7.6136      2.00000
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     75      -6.7593      2.00000
     76      -6.7176      2.00000
     77      -6.6737      2.00000
     78      -6.5833      2.00000
     79      -6.5232      2.00000
     80      -6.4941      2.00000
     81      -6.4647      2.00000
     82      -6.4573      2.00000
     83      -6.4398      2.00000
     84      -6.4247      2.00000
     85      -6.4007      2.00000
     86      -6.3729      2.00000
     87      -6.3300      2.00000
     88      -6.2871      2.00000
     89      -6.2228      2.00000
     90      -6.1342      2.00000
     91      -6.1237      2.00000
     92      -5.9717      2.00000
     93      -5.9574      2.00000
     94      -5.9426      2.00000
     95      -5.9005      2.00000
     96      -5.6265      2.00000
     97      -5.6092      2.00000
     98      -5.5774      2.00000
     99      -5.5376      2.00000
    100      -5.5167      2.00000
    101      -5.4999      2.00000
    102      -5.4477      2.00000
    103      -5.4136      2.00000
    104      -5.3829      2.00000
    105      -5.3574      2.00000
    106      -5.2103      2.00000
    107      -5.1734      2.00000
    108      -5.1717      2.00000
    109      -5.1352      2.00000
    110      -5.0484      2.00000
    111      -5.0432      2.00000
    112      -5.0382      2.00000
    113      -5.0352      2.00000
    114      -4.9097      2.00000
    115      -4.8981      2.00000
    116      -4.8954      2.00000
    117      -4.8927      2.00000
    118      -4.7138      2.00000
    119      -4.7010      2.00000
    120      -4.6264      2.00000
    121      -4.6183      2.00000
    122      -4.6161      2.00000
    123      -4.6144      2.00000
    124      -4.5614      2.00000
    125      -4.5424      2.00000
    126      -4.5414      2.00000
    127      -4.5385      2.00000
    128      -4.5249      2.00000
    129      -4.3486      2.00000
    130      -4.3196      2.00000
    131      -4.3112      2.00000
    132      -4.3002      2.00000
    133      -4.2307      2.00000
    134      -4.1621      2.00000
    135      -4.0378      2.00000
    136      -4.0133      2.00000
    137      -3.9864      2.00000
    138      -3.9689      2.00000
    139      -3.9550      2.00000
    140      -3.9409      2.00000
    141      -3.9383      2.00000
    142      -3.8306      2.00000
    143      -3.5800      2.00000
    144      -3.5643      2.00000
    145      -3.5503      2.00000
    146      -3.5477      2.00000
    147      -3.5367      2.00000
    148      -3.5145      2.00000
    149      -3.1077      2.00000
    150      -3.1021      2.00000
    151      -3.1013      2.00000
    152      -3.0986      2.00000
    153      -3.0625      2.00000
    154      -3.0339      2.00000
    155      -2.9972      2.00000
    156      -2.9717      2.00000
    157      -2.9443      2.00000
    158      -2.9424      2.00000
    159      -2.9376      2.00000
    160      -2.9354      2.00000
    161      -2.9301      2.00000
    162      -2.8878      2.00000
    163      -2.8663      2.00000
    164      -2.8277      2.00000
    165      -2.8205      2.00000
    166      -2.8073      2.00000
    167      -2.7980      2.00000
    168      -2.7094      2.00000
    169      -2.7072      2.00000
    170      -2.7057      2.00000
    171      -2.6051      2.00000
    172      -2.5002      2.00000
    173      -2.4968      2.00000
    174      -2.4950      2.00000
    175      -2.4909      2.00000
    176      -2.3200      2.00000
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    178      -2.3159      2.00000
    179      -2.3049      2.00000
    180      -2.2368      2.00000
    181      -2.2350      2.00000
    182      -2.2277      2.00000
    183      -2.2180      2.00000
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    187      -2.1345      2.00000
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    190      -2.0273      2.00000
    191      -2.0052      2.00000
    192      -2.0016      2.00000
    193      -1.9842      2.00000
    194      -1.9719      2.00000
    195      -1.9480      2.00000
    196      -1.9469      2.00000
    197      -1.9236      2.00000
    198      -1.9081      2.00000
    199      -1.8991      2.00000
    200      -1.8943      2.00000
    201      -1.8865      2.00000
    202      -1.8692      2.00000
    203      -1.8537      2.00000
    204      -1.8496      2.00000
    205      -1.8481      2.00000
    206      -1.8390      2.00000
    207      -1.8304      2.00000
    208      -1.8250      2.00000
    209      -1.8181      2.00000
    210      -1.8091      2.00000
    211      -1.7996      2.00000
    212      -1.7697      2.00000
    213      -1.7670      2.00000
    214      -1.7557      2.00000
    215      -1.7488      2.00000
    216      -1.6538      2.00000
    217      -1.6404      2.00000
    218      -1.6295      2.00000
    219      -1.6204      2.00000
    220      -1.6108      2.00000
    221      -1.6032      2.00000
    222      -1.5826      2.00000
    223      -1.5452      2.00000
    224      -1.5378      2.00000
    225      -1.5304      2.00000
    226      -1.5296      2.00000
    227      -1.4646      2.00000
    228      -1.4604      2.00000
    229      -1.4562      2.00000
    230      -1.4379      2.00000
    231      -1.4344      2.00000
    232      -1.4298      2.00000
    233      -1.4253      2.00000
    234      -1.4126      2.00000
    235      -1.2236      2.00000
    236      -1.2006      2.00000
    237      -1.1633      2.00000
    238      -1.1581      2.00000
    239      -1.1418      2.00000
    240      -1.1399      2.00000
    241      -1.0774      2.00000
    242      -1.0599      2.00000
    243      -1.0441      2.00000
    244      -1.0404      2.00000
    245      -0.9979      2.00000
    246      -0.9891      2.00000
    247      -0.9847      2.00000
    248      -0.9806      2.00000
    249      -0.9741      2.00000
    250      -0.9260      2.00000
    251      -0.9195      2.00000
    252      -0.9099      2.00000
    253      -0.6679      2.00000
    254      -0.6668      2.00000
    255      -0.6657      2.00000
    256      -0.6647      2.00000
    257      -0.6169      2.00000
    258      -0.6140      2.00000
    259      -0.6112      2.00000
    260      -0.6089      2.00000
    261      -0.5603      2.00000
    262      -0.5361      2.00000
    263      -0.5340      2.00000
    264      -0.5285      2.00000
    265      -0.5238      2.00000
    266      -0.5207      2.00000
    267      -0.4047      2.00000
    268      -0.3992      2.00000
    269      -0.2394      2.00000
    270      -0.2365      2.00000
    271      -0.2245      2.00000
    272      -0.2170      2.00000
    273      -0.1500      2.00000
    274      -0.1307      2.00000
    275      -0.0583      2.00000
    276      -0.0539      2.00000
    277      -0.0425      2.00000
    278      -0.0341      2.00000
    279       0.0576      2.00000
    280       0.0695      2.00000
    281       0.0734      2.00000
    282       0.0800      2.00000
    283       0.2480      2.00000
    284       0.2542      2.00000
    285       0.2593      2.00000
    286       0.2666      2.00000
    287       0.4273      2.00000
    288       0.4374      2.00000
    289       0.5126      2.00000
    290       0.5167      2.00000
    291       0.5212      2.00000
    292       0.5243      2.00000
    293       0.6490      2.00000
    294       0.6526      2.00000
    295       0.6567      2.00000
    296       0.6621      2.00000
    297       1.7857      2.04704
    298       1.8102      2.00891
    299       2.3818     -0.01625
    300       2.3926     -0.01359
    301       2.7047     -0.00000
    302       2.7071     -0.00000
    303       2.9758     -0.00000
    304       2.9794     -0.00000
    305       3.0330     -0.00000
    306       3.0480     -0.00000
    307       3.0566     -0.00000
    308       3.0601     -0.00000
    309       3.0706     -0.00000
    310       3.0726     -0.00000
    311       3.3398     -0.00000
    312       3.3400     -0.00000
    313       3.3428     -0.00000
    314       3.3445     -0.00000
    315       3.3869     -0.00000
    316       3.3886     -0.00000
    317       3.3922     -0.00000
    318       3.3977     -0.00000
    319       3.4558     -0.00000
    320       3.4568     -0.00000
    321       3.4583     -0.00000
    322       3.4609     -0.00000
    323       3.5092     -0.00000
    324       3.5128     -0.00000
    325       3.6953     -0.00000
    326       3.7024     -0.00000
    327       3.7173     -0.00000
    328       3.7181     -0.00000
    329       4.0295     -0.00000
    330       4.0322     -0.00000
    331       4.0399     -0.00000
    332       4.0421     -0.00000
    333       4.1060     -0.00000
    334       4.1191     -0.00000
    335       4.1377     -0.00000
    336       4.1390     -0.00000
    337       4.2098     -0.00000
    338       4.2166     -0.00000
    339       4.2215     -0.00000
    340       4.2245     -0.00000
    341       4.2333     -0.00000
    342       4.2361     -0.00000
    343       4.2379     -0.00000
    344       4.2410     -0.00000
    345       4.3630     -0.00000
    346       4.3647     -0.00000
    347       4.3667     -0.00000
    348       4.3694     -0.00000
    349       4.5165     -0.00000
    350       4.5321     -0.00000
    351       4.6340     -0.00000
    352       4.6372     -0.00000
    353       4.6412     -0.00000
    354       4.6417     -0.00000
    355       4.7880     -0.00000
    356       4.8031     -0.00000
    357       4.8521     -0.00000
    358       4.8535     -0.00000
    359       4.8719     -0.00000
    360       4.8738     -0.00000
    361       4.8763     -0.00000
    362       4.8781     -0.00000
    363       4.9281     -0.00000
    364       4.9295     -0.00000
    365       4.9581     -0.00000
    366       4.9685     -0.00000
    367       4.9700     -0.00000
    368       4.9739     -0.00000
    369       4.9791     -0.00000
    370       4.9940     -0.00000
    371       5.0009     -0.00000
    372       5.0049     -0.00000
    373       5.1424     -0.00000
    374       5.1549     -0.00000
    375       5.2119     -0.00000
    376       5.2153     -0.00000
    377       5.2193     -0.00000
    378       5.2231     -0.00000
    379       5.3106     -0.00000
    380       5.3122     -0.00000
    381       5.3176     -0.00000
    382       5.3196     -0.00000
    383       5.5522     -0.00000
    384       5.5531     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.951  26.443   0.000  -0.000   0.000   0.000  -0.000   0.000
 26.443  36.901   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.259   0.000  -0.000   7.939   0.000  -0.000
 -0.000  -0.000   0.000   4.259  -0.000   0.000   7.940  -0.000
  0.000   0.000  -0.000  -0.000   4.258  -0.000  -0.000   7.939
  0.000   0.000   7.939   0.000  -0.000  14.812   0.000  -0.000
 -0.000  -0.000   0.000   7.940  -0.000   0.000  14.812  -0.000
  0.000   0.000  -0.000  -0.000   7.939  -0.000  -0.000  14.811
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.004  -0.001  -0.000  -0.002   0.001   0.000
 -2.060   0.881  -0.001  -0.003   0.000   0.001  -0.000  -0.000
  0.004  -0.001   2.894  -0.000  -0.000  -0.648   0.000   0.000
 -0.001  -0.003  -0.000   2.893   0.000   0.000  -0.647  -0.000
 -0.000   0.000  -0.000   0.000   2.937  -0.000  -0.000  -0.653
 -0.002   0.001  -0.648   0.000  -0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.647  -0.000  -0.000   0.153   0.000
  0.000  -0.000   0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   18441.35459-25682.05849 15926.27461    54.19162     6.18258   120.47662
  Hartree 25237.09421-18292.59620 23613.20298    39.33271    -4.39740    82.65168
  E(xc)   -2168.24611 -2164.45622 -2169.11837     0.05938     0.01643     0.12789
  Local  -51103.50189 36670.37604-47113.56763   -93.31315    -0.04815  -200.25419
  n-local  3020.70929  3024.95537  2955.83262     1.14973     0.03867     1.76124
  augment  -408.36919  -403.83518  -385.01286    -0.10193    -0.06745    -0.23636
  Kinetic  6708.25237  6493.42876  6903.58188    -2.79645    -1.14634    -5.23451
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -10.3557186    -91.8349189     -6.4557521     -1.4780753      0.5783558     -0.7076395
  in kB       -4.5934486    -40.7348823     -2.8635546     -0.6556245      0.2565392     -0.3138851
  external PRESSURE =     -16.0639618 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.492E-02 0.271E+02 0.145E+01   -.223E-02 -.270E+02 -.148E+01   -.657E-02 -.393E-01 0.933E-01   -.295E-06 0.239E-04 0.890E-05
   -.300E-02 -.173E+02 0.180E+01   0.681E-02 0.173E+02 -.179E+01   -.722E-02 0.930E-01 -.904E-01   0.178E-06 0.531E-05 -.874E-05
   0.337E-01 0.270E+02 0.173E+01   -.340E-01 -.270E+02 -.172E+01   -.341E-02 -.781E-01 -.953E-01   -.532E-06 -.181E-04 -.575E-05
   0.524E-01 -.176E+02 0.526E+00   -.518E-01 0.176E+02 -.545E+00   -.423E-02 0.809E-01 0.923E-01   -.486E-06 0.229E-04 0.233E-04
   -.128E+01 -.915E+02 0.361E+02   0.978E+00 0.903E+02 -.311E+02   0.312E+00 0.178E+01 -.504E+01   0.990E-05 0.349E-03 -.280E-04
   -.100E+01 0.102E+03 -.872E+01   0.711E+00 -.102E+03 0.441E+01   0.470E+00 -.428E+00 0.438E+01   0.189E-04 -.649E-03 -.332E-04
   0.958E+00 -.829E+02 -.547E-01   -.137E+01 0.824E+02 -.422E+01   0.490E+00 0.116E+01 0.435E+01   0.223E-04 0.326E-03 0.947E-04
   0.148E+01 0.106E+03 0.174E+02   -.190E+01 -.106E+03 -.132E+02   0.354E+00 -.101E+01 -.424E+01   0.388E-04 -.806E-03 -.116E-03
   0.191E-01 0.109E+03 0.444E+00   -.427E-01 -.110E+03 -.303E+00   -.245E-01 0.110E+01 0.925E-01   0.868E-05 -.779E-04 -.295E-05
   -.122E+00 -.103E+03 0.905E+01   0.873E-01 0.104E+03 -.938E+01   0.622E-02 -.946E+00 0.449E-01   0.797E-05 -.389E-04 -.240E-04
   0.333E+00 0.106E+03 0.808E+01   -.362E+00 -.107E+03 -.821E+01   -.226E-01 0.137E+01 -.272E+00   0.878E-05 -.191E-04 -.623E-05
   0.552E+00 -.103E+03 -.176E+01   -.565E+00 0.104E+03 0.191E+01   -.493E-01 -.132E+01 0.256E+00   0.445E-05 -.515E-04 0.350E-04
   -.633E-01 -.589E+02 0.679E+01   0.783E-01 0.585E+02 -.619E+01   -.223E-01 0.885E+00 -.658E+00   0.169E-05 -.480E-04 -.608E-04
   0.344E-02 0.696E+02 -.107E+01   0.204E-01 -.693E+02 0.564E+00   -.277E-01 -.748E+00 0.581E+00   0.297E-05 0.418E-04 0.352E-04
   0.180E+00 -.566E+02 0.851E+00   -.171E+00 0.563E+02 -.139E+01   -.167E-01 0.768E+00 0.590E+00   0.375E-05 -.385E-04 -.793E-04
   0.140E+00 0.699E+02 0.346E+01   -.134E+00 -.695E+02 -.292E+01   -.118E-01 -.783E+00 -.601E+00   0.112E-05 0.297E-04 0.198E-04
   -.488E-02 0.271E+02 -.819E+00   0.591E-02 -.270E+02 0.810E+00   -.332E-02 -.720E-01 0.829E-01   0.295E-06 -.885E-04 -.362E-04
   -.621E-02 -.151E+02 0.473E+00   0.128E-01 0.151E+02 -.463E+00   -.827E-02 0.755E-01 -.844E-01   -.899E-06 -.860E-04 -.485E-04
   0.174E-01 0.271E+02 -.112E+01   -.156E-01 -.271E+02 0.113E+01   -.541E-02 -.760E-01 -.838E-01   0.422E-06 -.830E-04 -.194E-04
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   0.552E+02 0.119E+03 0.948E+01   -.605E+02 -.122E+03 -.120E+02   0.600E+01 0.316E+01 0.291E+01   0.102E-03 -.232E-04 0.240E-03
   0.518E+02 0.114E+03 -.188E+02   -.558E+02 -.117E+03 0.209E+02   0.537E+01 0.283E+01 -.282E+01   0.177E-03 0.957E-04 0.284E-04
   0.471E+02 -.109E+03 -.688E+01   -.504E+02 0.110E+03 0.870E+01   0.496E+01 -.246E+01 -.288E+01   0.140E-03 -.128E-04 -.305E-04
   0.411E+02 -.106E+03 0.178E+02   -.423E+02 0.107E+03 -.185E+02   0.395E+01 -.209E+01 0.220E+01   0.473E-04 0.244E-04 0.812E-04
   0.515E+02 -.102E+03 -.174E+02   -.562E+02 0.104E+03 0.197E+02   0.570E+01 -.297E+01 -.292E+01   0.107E-03 -.233E-04 -.113E-03
   0.463E+02 -.107E+03 0.705E+01   -.495E+02 0.109E+03 -.871E+01   0.496E+01 -.263E+01 0.268E+01   0.135E-03 -.108E-03 0.212E-04
   0.541E+02 -.119E+03 -.186E+02   -.592E+02 0.122E+03 0.211E+02   0.590E+01 -.308E+01 -.293E+01   0.135E-03 -.154E-03 -.826E-04
   0.503E+02 -.119E+03 0.128E+02   -.539E+02 0.121E+03 -.147E+02   0.521E+01 -.273E+01 0.279E+01   0.113E-03 -.121E-03 0.958E-04
   0.555E+02 -.115E+03 -.610E+01   -.605E+02 0.117E+03 0.854E+01   0.585E+01 -.308E+01 -.294E+01   0.520E-04 0.124E-04 0.170E-04
   0.533E+02 -.107E+03 0.248E+02   -.579E+02 0.110E+03 -.273E+02   0.557E+01 -.296E+01 0.316E+01   0.151E-03 0.512E-05 0.161E-03
   0.563E+02 -.109E+03 -.164E+02   -.615E+02 0.112E+03 0.189E+02   0.596E+01 -.316E+01 -.287E+01   0.111E-03 -.519E-04 -.107E-03
   0.540E+02 -.105E+03 0.762E+01   -.581E+02 0.108E+03 -.974E+01   0.539E+01 -.284E+01 0.289E+01   0.191E-03 -.997E-04 0.333E-04
   0.556E+02 -.120E+03 -.176E+02   -.610E+02 0.123E+03 0.201E+02   0.606E+01 -.318E+01 -.291E+01   0.157E-03 -.170E-03 -.820E-04
   0.516E+02 -.119E+03 0.132E+02   -.557E+02 0.121E+03 -.153E+02   0.542E+01 -.284E+01 0.287E+01   0.143E-03 -.133E-03 0.105E-03
   0.286E+01 -.422E+02 0.841E+01   -.321E+01 0.467E+02 -.111E+02   0.342E+00 -.463E+01 0.290E+01   0.344E-04 -.144E-03 0.246E-05
   0.351E+02 -.139E+02 -.694E+02   -.389E+02 0.145E+02 0.744E+02   0.343E+01 -.602E+00 -.455E+01   0.171E-03 0.203E-04 -.989E-04
   -.618E+02 -.926E+01 -.426E+02   0.671E+02 0.891E+01 0.445E+02   -.513E+01 0.516E+00 -.164E+01   -.233E-03 0.472E-05 -.966E-04
   -.593E+02 -.230E+02 -.418E+02   0.645E+02 0.225E+02 0.437E+02   -.512E+01 0.308E+00 -.167E+01   -.207E-03 -.937E-04 -.185E-03
   0.382E+02 -.255E+02 -.685E+02   -.420E+02 0.250E+02 0.734E+02   0.350E+01 0.459E+00 -.450E+01   0.166E-03 -.100E-03 -.233E-03
   0.121E+02 0.418E+00 0.140E+02   -.131E+02 -.452E+01 -.170E+02   0.954E+00 0.425E+01 0.320E+01   0.590E-04 0.184E-04 -.495E-04
   -.825E+01 -.369E+02 -.139E+02   0.909E+01 0.409E+02 0.169E+02   -.957E+00 -.420E+01 -.327E+01   0.304E-04 0.612E-04 -.166E-03
   -.510E+02 -.611E+01 0.586E+02   0.556E+02 0.566E+01 -.621E+02   -.445E+01 0.652E+00 0.315E+01   0.124E-03 0.458E-04 -.332E-03
   0.487E+02 -.150E+02 0.535E+02   -.536E+02 0.164E+02 -.571E+02   0.453E+01 -.136E+01 0.324E+01   -.116E-03 0.716E-04 -.352E-03
   0.520E+02 -.231E+02 0.552E+02   -.570E+02 0.227E+02 -.587E+02   0.462E+01 0.503E+00 0.329E+01   -.109E-03 0.127E-03 -.105E-03
   -.491E+02 -.233E+02 0.589E+02   0.537E+02 0.233E+02 -.624E+02   -.449E+01 -.202E+00 0.308E+01   0.119E-03 0.145E-03 -.121E-03
   0.106E+01 0.681E+01 -.114E+02   -.823E+00 -.111E+02 0.141E+02   -.330E+00 0.448E+01 -.304E+01   0.149E-04 -.582E-04 0.794E-04
   -.401E+02 -.262E+02 0.290E+01   0.426E+02 0.294E+02 -.300E+01   -.204E+01 -.256E+01 0.103E+00   -.733E-04 -.697E-04 -.243E-03
   -.355E+02 -.727E+01 0.600E+01   0.376E+02 0.369E+01 -.631E+01   -.163E+01 0.284E+01 0.271E+00   -.560E-04 -.518E-04 -.158E-03
   0.987E+02 -.101E+03 -.158E+02   -.118E+03 0.103E+03 0.581E+01   0.200E+02 -.183E+01 0.944E+01   0.121E-02 -.547E-03 -.496E-04
   0.877E+02 -.856E+02 -.230E+01   -.103E+03 0.864E+02 0.154E+02   0.159E+02 -.791E+00 -.129E+02   -.460E-03 -.274E-04 -.975E-04
   -.196E+02 -.107E+03 -.132E+03   0.205E+02 0.109E+03 0.133E+03   -.770E+00 -.222E+01 -.226E+01   0.766E-04 -.247E-03 -.337E-03
   -.126E+01 -.437E+02 -.124E+03   0.174E+01 0.414E+02 0.125E+03   -.441E+00 0.221E+01 -.224E+01   0.115E-03 -.284E-03 -.608E-03
   0.148E+01 -.975E+02 0.123E+03   -.110E+01 0.998E+02 -.125E+03   -.147E+00 -.235E+01 0.243E+01   -.532E-04 -.148E-03 -.811E-03
   0.198E+02 -.348E+02 0.130E+03   -.197E+02 0.324E+02 -.131E+03   0.162E+00 0.231E+01 0.237E+01   -.302E-04 0.525E-03 0.165E-04
 -----------------------------------------------------------------------------------------------
   0.488E+03 -.274E+01 0.453E+01   0.107E-13 -.448E-12 0.568E-13   -.488E+03 0.283E+01 -.446E+01   0.789E-02 -.136E-01 -.516E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.003779     -0.020762      0.065729
      0.00000     12.39458      3.05075        -0.003301      0.042579     -0.076519
      1.93346     10.46111      5.78509        -0.003613     -0.035054     -0.077749
      1.93346     12.39458      1.68358        -0.003554      0.039507      0.072520
     -0.01611     18.24376      4.49143         0.009637      0.554019     -0.093077
     -0.01150      4.63521      2.97259         0.177093     -0.182755      0.078865
      1.92614     18.22248      5.74908         0.077545      0.645069      0.077178
      1.93998      4.63341      1.70951        -0.069328     -0.361845      0.020607
     -0.00627      6.51248      4.41076        -0.048003      0.279000      0.233124
     -0.00924     16.35234      3.06093        -0.028395     -0.260539     -0.285616
      1.92827      6.51269      5.79511        -0.051233      0.397394     -0.401463
      1.92673     16.34398      1.67295        -0.061723     -0.385602      0.400023
      0.00000     14.32804      4.41792        -0.007249      0.479431     -0.062982
      0.00000      8.52765      3.05075        -0.003705     -0.427845      0.072936
      1.93346     14.32804      5.78509        -0.007731      0.421105      0.054190
      1.93346      8.52765      1.68358        -0.005583     -0.416104     -0.059867
      0.00000     10.46111      9.88659        -0.002189     -0.033162      0.073726
      0.00000     12.39458      8.51942        -0.001528      0.037269     -0.074381
      1.93346     10.46111     11.25376        -0.003499     -0.037745     -0.071435
      1.93346     12.39458      7.15225        -0.002427      0.037483      0.071615
     -0.01608     18.22544      9.94292        -0.041488      0.743491     -0.104786
     -0.01367      4.63704      8.46140         0.008336     -0.655762      0.081285
      1.91877     18.22089     11.20811         0.011326      0.792504      0.119016
      1.92403      4.63505      7.19307        -0.022330     -0.705258     -0.040898
     -0.00788      6.51252      9.87737        -0.026486      0.344017      0.355006
     -0.00808     16.34584      8.52807        -0.031314     -0.341784     -0.348676
      1.92640      6.51242     11.26331        -0.041057      0.397282     -0.393599
      1.92723     16.34201      7.14240        -0.045967     -0.423914      0.391373
      0.00000     14.32804      9.88659        -0.009694      0.442308     -0.054881
      0.00000      8.52765      8.51942        -0.008404     -0.429114      0.058865
      1.93346     14.32804     11.25376        -0.007192      0.422783      0.054972
      1.93346      8.52765      7.15225        -0.003524     -0.416134     -0.049383
      0.00000     10.46111     15.35526        -0.001037     -0.034930      0.086308
      0.00000     12.39458     13.98809        -0.002178      0.039899     -0.080617
      1.93346     10.46111      0.31642        -0.001465     -0.027796     -0.075784
      1.93346     12.39458     12.62092        -0.003504      0.034799      0.081244
     -0.01604     18.22244     15.40660        -0.014572      0.815412     -0.094102
     -0.01427      4.63785     13.93523        -0.000786     -0.750652      0.076085
      1.91887     18.22054      0.26895        -0.007474      0.828620      0.083355
      1.92163      4.63543     12.66569        -0.026978     -0.766754     -0.064847
     -0.00646      6.51261     15.34660        -0.033941      0.365263      0.363157
     -0.00824     16.34370     13.99784        -0.043264     -0.364725     -0.387155
      1.92870      6.51509      0.32304        -0.019232      0.420996     -0.378874
      1.92574     16.34266     12.61099        -0.049629     -0.396025      0.385685
      0.00000     14.32804     15.35526        -0.008674      0.429735     -0.038659
      0.00000      8.52765     13.98809        -0.008460     -0.422654      0.046010
      1.93346     14.32804      0.31642        -0.009682      0.433610      0.045166
      1.93346      8.52765     12.62092        -0.004212     -0.429361     -0.038113
      3.86693     10.46111      4.41792        -0.001491     -0.024497      0.077603
      3.86693     12.39458      3.05075        -0.002176      0.038184     -0.079644
      5.80039     10.46111      5.78509        -0.001625     -0.033617     -0.082949
      5.80039     12.39458      1.68358        -0.002096      0.038124      0.078208
      3.85010     18.21980      4.46207        -0.062554      0.828762     -0.081591
      3.85338      4.63874      3.00564        -0.022981     -0.660143      0.062895
      5.76815     18.22227      5.75023         0.066250      0.771398      0.009714
      5.77826      4.63877      1.72237        -0.029320     -0.275598      0.052209
      3.85878      6.51373      4.40844        -0.017572      0.392348      0.395287
      3.85866     16.34418      3.06075        -0.017545     -0.397599     -0.416435
      5.79069      6.51183      5.79436        -0.014318      0.400416     -0.400486
      5.79080     16.34312      1.67226        -0.029163     -0.389385      0.406149
      3.86693     14.32804      4.41792        -0.009260      0.440612     -0.049412
      3.86693      8.52765      3.05075        -0.009148     -0.418277      0.039604
      5.80039     14.32804      5.78509        -0.006453      0.420954      0.034720
      5.80039      8.52765      1.68358        -0.007607     -0.419424     -0.042171
      3.86693     10.46111      9.88659        -0.002746     -0.035620      0.075706
      3.86693     12.39458      8.51942        -0.003546      0.036332     -0.073437
      5.80039     10.46111     11.25376        -0.000180     -0.039948     -0.073432
      5.80039     12.39458      7.15225        -0.003499      0.037994      0.081815
      3.85005     18.21975      9.93612        -0.046751      0.835375     -0.109796
      3.85264      4.63877      8.46867        -0.023592     -0.791554      0.090326
      5.77952     18.22076     11.20893         0.012653      0.815017      0.087172
      5.78400      4.63561      7.19578        -0.009443     -0.706768     -0.036606
      3.85871      6.51324      9.87659        -0.023724      0.377143      0.387047
      3.85754     16.34214      8.52920        -0.029433     -0.382132     -0.371296
      5.79178      6.51224     11.26312        -0.029528      0.396330     -0.392499
      5.79068     16.34111      7.14330        -0.038145     -0.404094      0.420568
      3.86693     14.32804      9.88659        -0.006261      0.425001     -0.042976
      3.86693      8.52765      8.51942        -0.006613     -0.422347      0.053038
      5.80039     14.32804     11.25376        -0.007267      0.420293      0.050740
      5.80039      8.52765      7.15225        -0.005927     -0.424141     -0.046087
      3.86693     10.46111     15.35526        -0.003806     -0.034615      0.085611
      3.86693     12.39458     13.98809        -0.002794      0.038167     -0.079982
      5.80039     10.46111      0.31642        -0.003768     -0.028707     -0.086553
      5.80039     12.39458     12.62092        -0.002177      0.036640      0.083523
      3.85077     18.21892     15.40328        -0.024576      0.860597     -0.092534
      3.85187      4.63876     13.93883        -0.009675     -0.810929      0.075378
      5.78248     18.22003      0.26934        -0.007656      0.858880      0.063502
      5.78501      4.63602     12.66728        -0.019701     -0.779505     -0.069610
      3.85880      6.51559     15.34351        -0.046772      0.390188      0.359787
      3.85835     16.34201     13.99801        -0.038702     -0.386561     -0.401921
      5.78910      6.51553      0.32067        -0.020086      0.372007     -0.379130
      5.79164     16.34218     12.61141        -0.046123     -0.388378      0.392413
      3.86693     14.32804     15.35526        -0.007351      0.424302     -0.034226
      3.86693      8.52765     13.98809         0.001094     -0.408335      0.026090
      5.80039     14.32804      0.31642        -0.002619      0.429998      0.035807
      5.80039      8.52765     12.62092        -0.008839     -0.426228     -0.038914
      6.91952     24.98710      8.67280        -1.764705      0.134669      0.106075
      0.00888      2.97696      3.41637        -3.229185     -1.197534     -2.043443
      1.97381      2.97928      1.24006        -3.131024     -0.882975      1.556514
     -0.02442      2.95577      8.90142        -1.281095      0.133318     -0.656112
      1.92428      2.95946      6.74450        -1.873047     -0.085744      0.900595
     -0.02553      2.95156     14.37448        -0.851643      0.434020     -0.381881
      1.91742      2.95481     12.22120        -1.581397      0.116940      0.762914
      3.84372      2.95515      3.44417        -0.889462      0.331929     -0.426730
      5.75807      2.96630      1.28174        -1.159196     -0.351432      0.846499
      3.84273      2.95225      8.91061        -0.716525      0.529302     -0.330265
      5.77348      2.95535      6.75591        -1.325757      0.131302      0.649281
      3.84229      2.95039     14.37953        -0.592375      0.612162     -0.248894
      5.77541      2.95298     12.22567        -1.308924      0.231447      0.636911
     -0.00435     19.94637      4.09588        -1.668478     -0.085735      1.052555
      1.96183     19.88601      6.22325        -2.815554      0.482406     -1.451181
     -0.01707     19.91659      9.51294        -0.937464     -0.466995      0.462653
      1.92145     19.89952     11.66256        -1.790332     -0.069841     -0.885569
     -0.02035     19.91402     14.97099        -0.718968     -0.600068      0.336593
      1.91451     19.90394      0.71811        -1.512147     -0.231877     -0.749212
      3.84599     19.91116      4.02401        -0.774722     -0.598709      0.349640
      5.73669     19.90485      6.20750        -0.813758     -0.419204     -0.547863
      3.84642     19.90952      9.49751        -0.665160     -0.630517      0.307298
      5.76678     19.90395     11.65769        -1.237484     -0.326128     -0.633452
      3.84455     19.90986     14.96470        -0.546569     -0.692903      0.233808
      5.77294     19.90608      0.71420        -1.242683     -0.358129     -0.625975
      6.80894      2.55220      2.82712         3.146216      1.505445      1.895211
      1.06042      2.54942      1.75721         3.011713      1.420296     -1.630875
      6.87163      2.55171      8.45696         1.365866      0.646617      0.785624
      1.07187      2.54737      7.20751         1.876155      0.891876     -1.062203
      6.87834      2.54979     13.95398         0.940422      0.441807      0.537682
      1.07251      2.54759     12.67233         1.605535      0.759463     -0.915169
      3.01424      2.54937      3.02368         1.004047      0.479666      0.587858
      4.92774      2.55194      1.73731         1.328352      0.706967     -0.835049
      3.01473      2.54604      8.50292         0.824005      0.388805      0.482116
      4.93633      2.54844      7.20175         1.382321      0.670083     -0.806984
      3.01539      2.54761     13.97622         0.698491      0.327646      0.415428
      4.93830      2.54798     12.66994         1.359456      0.651481     -0.792483
      6.88485     20.32568      4.59014         1.657801     -0.704253     -1.057099
      1.06691     20.30588      5.71523         2.716103     -1.235380      1.497621
      6.88615     20.31560      9.94085         0.997907     -0.451397     -0.584923
      1.07251     20.30903     11.19849         1.793464     -0.834077      1.018705
      6.88528     20.31317     15.38488         0.791438     -0.363704     -0.475698
      1.07261     20.30686      0.26381         1.531808     -0.711499      0.875323
      3.01888     20.31180      4.44183         0.859461     -0.389929     -0.500728
      4.92540     20.30212      5.74171         0.924491     -0.440678      0.634333
      3.01803     20.31547      9.89941         0.761867     -0.350160     -0.453100
      4.93482     20.30633     11.20625         1.286843     -0.604438      0.770643
      3.01800     20.31120     15.36493         0.635940     -0.292830     -0.388948
      4.93784     20.30704      0.26855         1.293812     -0.606626      0.757630
      6.43705     27.07729     10.47970        -0.012215     -0.126224      0.170231
      5.85906     26.25578     11.94299        -0.298747      0.019077      0.426615
      7.55243     26.04116     11.41732         0.142981      0.164174      0.245134
      7.38769     23.68648     11.34099         0.096176     -0.201054      0.231070
      5.67572     23.66937     11.85562        -0.261383     -0.003228      0.384086
      6.14533     22.88283     10.33318         0.007502      0.145287      0.201513
      6.26330     27.17828      7.14391        -0.114878     -0.152725     -0.271768
      6.95550     26.19248      5.82710         0.188289      0.202512     -0.371243
      5.20970     26.57168      5.84483        -0.402751      0.020304     -0.289998
      5.02128     23.82419      5.76612        -0.374933      0.054785     -0.273262
      6.80450     23.95372      5.77082         0.127710     -0.210164     -0.364580
      5.96868     23.00268      7.03279        -0.097681      0.201306     -0.287391
      0.07345     26.13329      8.63120         0.549437      0.671452      0.004137
      7.62634     23.72663      8.55963         0.467283     -0.749266     -0.038685
      6.10983     24.99586     10.25933         0.606686     -0.003296     -0.590652
      5.85647     25.10463      7.25919         0.557774     -0.016168      0.261774
      6.50711     26.14919     11.07696         0.069009      0.037377     -0.652432
      6.33902     23.74914     10.99621         0.041222     -0.071898     -0.613053
      6.06880     26.32334      6.46353         0.234555     -0.030605      0.882335
      5.90189     23.91345      6.40028         0.238162     -0.110491      0.832699
 -----------------------------------------------------------------------------------
    total drift:                               -0.017513      0.080364      0.060266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -889.6813414782 eV

  energy  without entropy=     -889.7594234096  energy(sigma->0) =     -889.70736879
 
 d Force = 0.5569361E+00[-0.383E+01, 0.495E+01]  d Energy = 0.1217342E+00 0.435E+00
 d Force = 0.2685897E+01[-0.241E+02, 0.295E+02]  d Ewald  = 0.3085533E+01-0.400E+00


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.121734  1 .order   -0.556936   -4.946954    3.833082
  (g-gl).g = 0.648E+01      g.g   = 0.572E+01  gl.gl    = 0.841E+01
 g(Force)  = 0.572E+01   g(Stress)= 0.000E+00 ortho     =-0.220E-01
 gamma     =   0.77039
 trial     =   0.86700
 opt step  =   0.42406  (harmonic =   0.48850) maximal distance =0.08345965
 next E    =  -890.718501   (d E  =  -1.15889)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.9355317E+00  (-0.5698310E+02)
 number of electron     596.0000287 magnetization 
 augmentation part       -5.2246162 magnetization 

  free energy =  -0.888745806287E+03  energy without entropy=  -0.888840360255E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2122246E+01  (-0.2312172E+01)
 number of electron     596.0000289 magnetization 
 augmentation part       -5.0371830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6950
  0.6950

  free energy =  -0.890868052156E+03  energy without entropy=  -0.890928841942E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   3)  ---------------------------------------



 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.1245139E+00  (-0.4580538E-01)
 number of electron     596.0000286 magnetization 
 augmentation part       -5.0943370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1198
  1.1198  1.1198

  free energy =  -0.890743538242E+03  energy without entropy=  -0.890832870590E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5304620E-02  (-0.3600417E-01)
 number of electron     596.0000288 magnetization 
 augmentation part       -5.2391030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8787
  1.1883  1.1883  0.2593

  free energy =  -0.890738233622E+03  energy without entropy=  -0.890713221455E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   5)  ---------------------------------------



 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.3761899E-01  (-0.4404173E-01)
 number of electron     596.0000282 magnetization 
 augmentation part       -5.2200668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8739
  1.2325  1.2325  0.8146  0.2160

  free energy =  -0.890700614634E+03  energy without entropy=  -0.890788796652E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   6)  ---------------------------------------



 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.2320135E-02  (-0.4231523E-02)
 number of electron     596.0000283 magnetization 
 augmentation part       -5.1818636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9960
  1.9569  0.9358  0.9302  0.9302  0.2271

  free energy =  -0.890702934769E+03  energy without entropy=  -0.890800061333E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.8324635E-03  (-0.1548495E-02)
 number of electron     596.0000283 magnetization 
 augmentation part       -5.1842959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9933
  2.2141  0.9949  0.9949  0.9222  0.6072  0.2263

  free energy =  -0.890702102306E+03  energy without entropy=  -0.890786891597E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.6805089E-04  (-0.1296905E-02)
 number of electron     596.0000284 magnetization 
 augmentation part       -5.1952797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9646
  2.3298  1.0549  1.0549  0.8202  0.8202  0.2266  0.4452

  free energy =  -0.890702170356E+03  energy without entropy=  -0.890789053121E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1947355E-03  (-0.1726666E-03)
 number of electron     596.0000283 magnetization 
 augmentation part       -5.1943063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0034
  2.3671  1.2867  1.2867  0.8652  0.7648  0.7648  0.2265  0.4651

  free energy =  -0.890701975621E+03  energy without entropy=  -0.890784614477E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.4025509E-04  (-0.2574225E-04)
 number of electron     596.0000284 magnetization 
 augmentation part       -5.1948698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0639
  2.4985  1.5254  1.5254  0.8546  0.8546  0.8058  0.8058  0.2265  0.4788

  free energy =  -0.890701935366E+03  energy without entropy=  -0.890780813747E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4238038E-04  (-0.2816203E-04)
 number of electron     596.0000284 magnetization 
 augmentation part       -5.1943134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0723
  2.4741  1.5798  1.5798  1.0008  0.9137  0.9137  0.7763  0.7763  0.2265  0.4821

  free energy =  -0.890701977746E+03  energy without entropy=  -0.890779274676E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  12)  ---------------------------------------



 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.1563229E-04  (-0.1965651E-04)
 number of electron     596.0000284 magnetization 
 augmentation part       -5.1919219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0519
  2.4840  1.6292  1.6292  0.2265  0.8351  0.8351  0.8722  0.8722  0.9705  0.7326
  0.4850

  free energy =  -0.890701993379E+03  energy without entropy=  -0.890779858636E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1783458E-04  (-0.2970800E-05)
 number of electron     596.0000284 magnetization 
 augmentation part       -5.1911833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0883
  2.5143  1.6475  1.6475  1.0967  1.0967  0.9366  0.9366  0.2265  0.7965  0.7965
  0.8800  0.4835

  free energy =  -0.890702011213E+03  energy without entropy=  -0.890780316967E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.1828794E-04  (-0.1597216E-05)
 number of electron     596.0000284 magnetization 
 augmentation part       -5.1911076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1429
  2.3436  2.1331  2.1331  0.2265  1.1471  1.1471  0.8878  0.8878  0.8503  0.8503
  0.8836  0.8836  0.4843

  free energy =  -0.890702029501E+03  energy without entropy=  -0.890780595240E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2413812E-04  (-0.1226878E-05)
 number of electron     596.0000284 magnetization 
 augmentation part       -5.1911529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1558
  2.5363  2.0540  2.0540  1.2000  1.2000  0.2265  0.9583  0.9583  1.0434  1.0434
  0.8105  0.8105  0.8017  0.4843

  free energy =  -0.890702053639E+03  energy without entropy=  -0.890780903844E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  16)  ---------------------------------------



 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.7761046E-05  (-0.3281637E-06)
 number of electron     596.0000284 magnetization 
 augmentation part       -5.1911529 magnetization 

  free energy =  -0.890702061400E+03  energy without entropy=  -0.890780656011E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.8112       2 -87.8116       3 -87.8116       4 -87.8111       5 -87.8207
       6 -87.7760       7 -87.7538       8 -87.7636       9 -87.6778      10 -87.6902
      11 -87.6690      12 -87.6691      13 -87.8156      14 -87.8123      15 -87.8100
      16 -87.8155      17 -87.8103      18 -87.8096      19 -87.8104      20 -87.8098
      21 -87.7869      22 -87.7855      23 -87.7646      24 -87.7764      25 -87.6706
      26 -87.6715      27 -87.6687      28 -87.6585      29 -87.8121      30 -87.8142
      31 -87.8098      32 -87.8160      33 -87.8108      34 -87.8103      35 -87.8109
      36 -87.8098      37 -87.7940      38 -87.7916      39 -87.7793      40 -87.7825
      41 -87.6738      42 -87.6687      43 -87.6619      44 -87.6623      45 -87.8130
      46 -87.8143      47 -87.8135      48 -87.8132      49 -87.8124      50 -87.8116
      51 -87.8122      52 -87.8113      53 -87.7865      54 -87.7939      55 -87.7943
      56 -87.8067      57 -87.6708      58 -87.6690      59 -87.6707      60 -87.6670
      61 -87.8139      62 -87.8156      63 -87.8132      64 -87.8182      65 -87.8110
      66 -87.8096      67 -87.8108      68 -87.8109      69 -87.7796      70 -87.7852
      71 -87.7762      72 -87.7837      73 -87.6674      74 -87.6617      75 -87.6695
      76 -87.6683      77 -87.8092      78 -87.8141      79 -87.8106      80 -87.8170
      81 -87.8105      82 -87.8104      83 -87.8119      84 -87.8101      85 -87.7886
      86 -87.7918      87 -87.7824      88 -87.7868      89 -87.6605      90 -87.6646
      91 -87.6703      92 -87.6649      93 -87.8124      94 -87.8085      95 -87.8127
      96 -87.8137      97 -86.2966      98 -74.4039      99 -74.4282     100 -74.4642
     101 -74.4304     102 -74.4792     103 -74.4337     104 -74.5001     105 -74.5922
     106 -74.4742     107 -74.4599     108 -74.4849     109 -74.4484     110 -74.4657
     111 -74.3466     112 -74.4570     113 -74.3845     114 -74.4720     115 -74.4158
     116 -74.4630     117 -74.4679     118 -74.4513     119 -74.4222     120 -74.4732
     121 -74.4230     122 -37.6077     123 -37.7861     124 -38.0678     125 -37.9953
     126 -38.1240     127 -38.0305     128 -38.1626     129 -38.1690     130 -38.1356
     131 -38.0675     132 -38.1533     133 -38.0631     134 -38.0035     135 -37.7452
     136 -38.1021     137 -37.9445     138 -38.1276     139 -38.0130     140 -38.1216
     141 -38.0808     142 -38.1069     143 -38.0287     144 -38.1470     145 -38.0404
     146 -35.0451     147 -34.9210     148 -34.8006     149 -34.8488     150 -34.9493
     151 -35.1492     152 -35.0816     153 -34.8629     154 -34.9111     155 -34.9299
     156 -34.8789     157 -35.0385     158 -33.6812     159 -33.6721     160 -65.8233
     161 -65.8679     162 -52.0663     163 -52.1205     164 -52.0847     165 -52.0851
 
 
 
 E-fermi :   2.0005     XC(G=0):  -6.8674     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9976      2.00000
      2     -18.9800      2.00000
      3     -18.9727      2.00000
      4     -18.9618      2.00000
      5     -18.9510      2.00000
      6     -18.9420      2.00000
      7     -18.5843      2.00000
      8     -18.5736      2.00000
      9     -18.5658      2.00000
     10     -18.5651      2.00000
     11     -18.5529      2.00000
     12     -18.5403      2.00000
     13     -18.5277      2.00000
     14     -18.5268      2.00000
     15     -18.4998      2.00000
     16     -18.4796      2.00000
     17     -18.4663      2.00000
     18     -18.4568      2.00000
     19     -18.1874      2.00000
     20     -18.1719      2.00000
     21     -18.1688      2.00000
     22     -18.1422      2.00000
     23     -18.0874      2.00000
     24     -18.0595      2.00000
     25     -15.3701      2.00000
     26     -15.1341      2.00000
     27     -10.5344      2.00000
     28     -10.4771      2.00000
     29     -10.3314      2.00000
     30      -9.9112      2.00000
     31      -9.8639      2.00000
     32      -9.8622      2.00000
     33      -9.4718      2.00000
     34      -9.4659      2.00000
     35      -9.4456      2.00000
     36      -9.0629      2.00000
     37      -9.0549      2.00000
     38      -8.8270      2.00000
     39      -8.6355      2.00000
     40      -8.5813      2.00000
     41      -8.5760      2.00000
     42      -8.4822      2.00000
     43      -8.4809      2.00000
     44      -8.3312      2.00000
     45      -8.3299      2.00000
     46      -8.2155      2.00000
     47      -8.2120      2.00000
     48      -8.1400      2.00000
     49      -8.1387      2.00000
     50      -8.1380      2.00000
     51      -8.1364      2.00000
     52      -8.1291      2.00000
     53      -8.1255      2.00000
     54      -8.0843      2.00000
     55      -8.0786      2.00000
     56      -8.0510      2.00000
     57      -8.0475      2.00000
     58      -7.9571      2.00000
     59      -7.9565      2.00000
     60      -7.7938      2.00000
     61      -7.7865      2.00000
     62      -7.7817      2.00000
     63      -7.7749      2.00000
     64      -7.6147      2.00000
     65      -7.6007      2.00000
     66      -7.5025      2.00000
     67      -7.4778      2.00000
     68      -7.4700      2.00000
     69      -7.4673      2.00000
     70      -7.4092      2.00000
     71      -7.1528      2.00000
     72      -7.1218      2.00000
     73      -7.0891      2.00000
     74      -7.0571      2.00000
     75      -7.0470      2.00000
     76      -7.0392      2.00000
     77      -6.8545      2.00000
     78      -6.6021      2.00000
     79      -6.5812      2.00000
     80      -6.5602      2.00000
     81      -6.5473      2.00000
     82      -6.5342      2.00000
     83      -6.5276      2.00000
     84      -6.5244      2.00000
     85      -6.5187      2.00000
     86      -6.5037      2.00000
     87      -6.4658      2.00000
     88      -6.4384      2.00000
     89      -6.3898      2.00000
     90      -6.3728      2.00000
     91      -6.1845      2.00000
     92      -6.1003      2.00000
     93      -6.0090      2.00000
     94      -5.9948      2.00000
     95      -5.9829      2.00000
     96      -5.9749      2.00000
     97      -5.9705      2.00000
     98      -5.9651      2.00000
     99      -5.6072      2.00000
    100      -5.6011      2.00000
    101      -5.5874      2.00000
    102      -5.4582      2.00000
    103      -5.4477      2.00000
    104      -5.4354      2.00000
    105      -5.4322      2.00000
    106      -5.4273      2.00000
    107      -5.4192      2.00000
    108      -5.3405      2.00000
    109      -5.3231      2.00000
    110      -5.2444      2.00000
    111      -5.2439      2.00000
    112      -5.2431      2.00000
    113      -5.2423      2.00000
    114      -5.1637      2.00000
    115      -5.1385      2.00000
    116      -5.0491      2.00000
    117      -5.0478      2.00000
    118      -5.0258      2.00000
    119      -5.0105      2.00000
    120      -5.0072      2.00000
    121      -4.9930      2.00000
    122      -4.9824      2.00000
    123      -4.9782      2.00000
    124      -4.9681      2.00000
    125      -4.9643      2.00000
    126      -4.9523      2.00000
    127      -4.8430      2.00000
    128      -4.8185      2.00000
    129      -4.7806      2.00000
    130      -4.7778      2.00000
    131      -4.5413      2.00000
    132      -4.5030      2.00000
    133      -4.4849      2.00000
    134      -4.2560      2.00000
    135      -4.2407      2.00000
    136      -4.2203      2.00000
    137      -4.2172      2.00000
    138      -4.2152      2.00000
    139      -4.2111      2.00000
    140      -4.1778      2.00000
    141      -4.1678      2.00000
    142      -4.1467      2.00000
    143      -4.0700      2.00000
    144      -3.8311      2.00000
    145      -3.8283      2.00000
    146      -3.8232      2.00000
    147      -3.6404      2.00000
    148      -3.6324      2.00000
    149      -3.5378      2.00000
    150      -3.2297      2.00000
    151      -3.2229      2.00000
    152      -3.2211      2.00000
    153      -3.1499      2.00000
    154      -3.1137      2.00000
    155      -3.0061      2.00000
    156      -2.9341      2.00000
    157      -2.9287      2.00000
    158      -2.9257      2.00000
    159      -2.9206      2.00000
    160      -2.8792      2.00000
    161      -2.8707      2.00000
    162      -2.8705      2.00000
    163      -2.8644      2.00000
    164      -2.6990      2.00000
    165      -2.6816      2.00000
    166      -2.5857      2.00000
    167      -2.5709      2.00000
    168      -2.5590      2.00000
    169      -2.5404      2.00000
    170      -2.5371      2.00000
    171      -2.5049      2.00000
    172      -2.4992      2.00000
    173      -2.4841      2.00000
    174      -2.4797      2.00000
    175      -2.4081      2.00000
    176      -2.4042      2.00000
    177      -2.3763      2.00000
    178      -2.3532      2.00000
    179      -2.2035      2.00000
    180      -2.2031      2.00000
    181      -2.1886      2.00000
    182      -2.1868      2.00000
    183      -2.1863      2.00000
    184      -2.1836      2.00000
    185      -2.1257      2.00000
    186      -2.0307      2.00000
    187      -1.9933      2.00000
    188      -1.9915      2.00000
    189      -1.9893      2.00000
    190      -1.9881      2.00000
    191      -1.9859      2.00000
    192      -1.9822      2.00000
    193      -1.9788      2.00000
    194      -1.9650      2.00000
    195      -1.9402      2.00000
    196      -1.8905      2.00000
    197      -1.8620      2.00000
    198      -1.8555      2.00000
    199      -1.7688      2.00000
    200      -1.7505      2.00000
    201      -1.7281      2.00000
    202      -1.7104      2.00000
    203      -1.6977      2.00000
    204      -1.6919      2.00000
    205      -1.6831      2.00000
    206      -1.6795      2.00000
    207      -1.6764      2.00000
    208      -1.6646      2.00000
    209      -1.6612      2.00000
    210      -1.6305      2.00000
    211      -1.5897      2.00000
    212      -1.5673      2.00000
    213      -1.5657      2.00000
    214      -1.5585      2.00000
    215      -1.5467      2.00000
    216      -1.5322      2.00000
    217      -1.5261      2.00000
    218      -1.5198      2.00000
    219      -1.5160      2.00000
    220      -1.4280      2.00000
    221      -1.3943      2.00000
    222      -1.3928      2.00000
    223      -1.3527      2.00000
    224      -1.3520      2.00000
    225      -1.3234      2.00000
    226      -1.2099      2.00000
    227      -1.1900      2.00000
    228      -1.1850      2.00000
    229      -1.1809      2.00000
    230      -1.1779      2.00000
    231      -1.1753      2.00000
    232      -1.1748      2.00000
    233      -1.0724      2.00000
    234      -1.0710      2.00000
    235      -1.0203      2.00000
    236      -0.9901      2.00000
    237      -0.9816      2.00000
    238      -0.9317      2.00000
    239      -0.9293      2.00000
    240      -0.9280      2.00000
    241      -0.9260      2.00000
    242      -0.9252      2.00000
    243      -0.9154      2.00000
    244      -0.9144      2.00000
    245      -0.8451      2.00000
    246      -0.8417      2.00000
    247      -0.5939      2.00000
    248      -0.5903      2.00000
    249      -0.5725      2.00000
    250      -0.5591      2.00000
    251      -0.5494      2.00000
    252      -0.5477      2.00000
    253      -0.5449      2.00000
    254      -0.5445      2.00000
    255      -0.5436      2.00000
    256      -0.4597      2.00000
    257      -0.4594      2.00000
    258      -0.4262      2.00000
    259      -0.4259      2.00000
    260      -0.2721      2.00000
    261      -0.2677      2.00000
    262      -0.2608      2.00000
    263      -0.2593      2.00000
    264      -0.2520      2.00000
    265      -0.2494      2.00000
    266      -0.2341      2.00000
    267      -0.2294      2.00000
    268      -0.2073      2.00000
    269      -0.0456      2.00000
    270      -0.0312      2.00000
    271      -0.0266      2.00000
    272      -0.0187      2.00000
    273      -0.0175      2.00000
    274       0.1085      2.00000
    275       0.1117      2.00000
    276       0.2179      2.00000
    277       0.2183      2.00000
    278       0.2512      2.00000
    279       0.2524      2.00000
    280       0.3180      2.00000
    281       0.3195      2.00000
    282       0.3573      2.00000
    283       0.5484      2.00000
    284       0.5602      2.00000
    285       0.5648      2.00000
    286       0.5765      2.00000
    287       0.5803      2.00000
    288       0.5915      2.00000
    289       0.6604      2.00000
    290       0.6624      2.00000
    291       0.7350      2.00000
    292       0.7369      2.00000
    293       0.9450      2.00000
    294       1.1510      2.00000
    295       1.2361      2.00000
    296       1.3162      2.00001
    297       1.7840      2.06343
    298       1.8324      1.99949
    299       2.1365      0.09481
    300       2.1962     -0.04546
    301       2.1989     -0.04854
    302       2.2067     -0.05609
    303       2.4191     -0.01171
    304       2.4202     -0.01149
    305       2.4869     -0.00312
    306       2.4899     -0.00293
    307       2.5323     -0.00111
    308       2.7034     -0.00001
    309       2.7090     -0.00001
    310       2.8374     -0.00000
    311       2.9157     -0.00000
    312       3.0379     -0.00000
    313       3.0402     -0.00000
    314       3.0752     -0.00000
    315       3.0759     -0.00000
    316       3.1775     -0.00000
    317       3.1787     -0.00000
    318       3.2401     -0.00000
    319       3.2463     -0.00000
    320       3.2472     -0.00000
    321       3.2504     -0.00000
    322       3.2643     -0.00000
    323       3.2657     -0.00000
    324       3.3384     -0.00000
    325       3.3422     -0.00000
    326       3.3461     -0.00000
    327       3.3955     -0.00000
    328       3.3960     -0.00000
    329       3.3967     -0.00000
    330       3.3977     -0.00000
    331       3.4183     -0.00000
    332       3.4218     -0.00000
    333       3.4500     -0.00000
    334       3.4545     -0.00000
    335       3.4590     -0.00000
    336       3.4616     -0.00000
    337       3.4796     -0.00000
    338       3.4823     -0.00000
    339       3.5870     -0.00000
    340       3.5889     -0.00000
    341       3.7141     -0.00000
    342       3.7180     -0.00000
    343       3.8019     -0.00000
    344       3.8155     -0.00000
    345       3.8969     -0.00000
    346       3.8977     -0.00000
    347       3.9018     -0.00000
    348       3.9122     -0.00000
    349       3.9411     -0.00000
    350       3.9844     -0.00000
    351       3.9884     -0.00000
    352       3.9952     -0.00000
    353       3.9977     -0.00000
    354       4.0603     -0.00000
    355       4.1928     -0.00000
    356       4.2756     -0.00000
    357       4.3805     -0.00000
    358       4.3853     -0.00000
    359       4.3920     -0.00000
    360       4.3921     -0.00000
    361       4.3936     -0.00000
    362       4.3942     -0.00000
    363       4.4346     -0.00000
    364       4.5492     -0.00000
    365       4.5528     -0.00000
    366       4.5584     -0.00000
    367       4.6223     -0.00000
    368       4.6276     -0.00000
    369       4.6824     -0.00000
    370       4.6838     -0.00000
    371       4.7136     -0.00000
    372       4.7146     -0.00000
    373       4.7570     -0.00000
    374       4.7884     -0.00000
    375       4.7907     -0.00000
    376       4.8317     -0.00000
    377       4.8407     -0.00000
    378       4.8418     -0.00000
    379       4.8445     -0.00000
    380       4.8555     -0.00000
    381       4.9699     -0.00000
    382       4.9735     -0.00000
    383       4.9928     -0.00000
    384       4.9995     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9342      2.00000
      2     -18.8620      2.00000
      3     -18.8590      2.00000
      4     -18.8572      2.00000
      5     -18.8455      2.00000
      6     -18.8370      2.00000
      7     -18.8299      2.00000
      8     -18.8285      2.00000
      9     -18.8279      2.00000
     10     -18.8012      2.00000
     11     -18.7689      2.00000
     12     -18.7447      2.00000
     13     -18.3035      2.00000
     14     -18.2944      2.00000
     15     -18.2875      2.00000
     16     -18.2796      2.00000
     17     -18.2772      2.00000
     18     -18.2722      2.00000
     19     -18.2623      2.00000
     20     -18.2598      2.00000
     21     -18.2595      2.00000
     22     -18.2268      2.00000
     23     -18.1415      2.00000
     24     -18.0964      2.00000
     25     -15.3700      2.00000
     26     -15.1340      2.00000
     27     -10.5343      2.00000
     28     -10.4771      2.00000
     29      -9.8027      2.00000
     30      -9.8001      2.00000
     31      -9.3926      2.00000
     32      -9.3828      2.00000
     33      -9.3598      2.00000
     34      -9.3589      2.00000
     35      -9.3579      2.00000
     36      -9.3552      2.00000
     37      -8.9770      2.00000
     38      -8.9745      2.00000
     39      -8.9701      2.00000
     40      -8.9595      2.00000
     41      -8.9462      2.00000
     42      -8.9303      2.00000
     43      -8.6356      2.00000
     44      -8.5894      2.00000
     45      -8.5876      2.00000
     46      -8.5778      2.00000
     47      -8.5613      2.00000
     48      -8.3500      2.00000
     49      -8.3311      2.00000
     50      -8.1529      2.00000
     51      -8.1505      2.00000
     52      -8.1390      2.00000
     53      -8.1321      2.00000
     54      -8.0849      2.00000
     55      -8.0697      2.00000
     56      -8.0675      2.00000
     57      -8.0630      2.00000
     58      -8.0526      2.00000
     59      -7.8276      2.00000
     60      -7.8261      2.00000
     61      -7.8109      2.00000
     62      -7.8015      2.00000
     63      -7.6616      2.00000
     64      -7.6608      2.00000
     65      -7.6544      2.00000
     66      -7.6474      2.00000
     67      -7.6335      2.00000
     68      -7.6222      2.00000
     69      -7.6210      2.00000
     70      -7.6126      2.00000
     71      -7.6071      2.00000
     72      -7.5890      2.00000
     73      -6.9868      2.00000
     74      -6.9627      2.00000
     75      -6.8166      2.00000
     76      -6.7734      2.00000
     77      -6.7643      2.00000
     78      -6.7130      2.00000
     79      -6.6425      2.00000
     80      -6.6174      2.00000
     81      -6.5868      2.00000
     82      -6.5844      2.00000
     83      -6.5819      2.00000
     84      -6.5661      2.00000
     85      -6.5610      2.00000
     86      -6.5426      2.00000
     87      -6.4791      2.00000
     88      -6.4505      2.00000
     89      -6.3755      2.00000
     90      -6.3614      2.00000
     91      -6.0999      2.00000
     92      -6.0069      2.00000
     93      -5.9923      2.00000
     94      -5.9663      2.00000
     95      -5.9616      2.00000
     96      -5.6549      2.00000
     97      -5.6479      2.00000
     98      -5.6293      2.00000
     99      -5.6064      2.00000
    100      -5.5363      2.00000
    101      -5.5320      2.00000
    102      -5.5070      2.00000
    103      -5.4876      2.00000
    104      -5.3946      2.00000
    105      -5.3851      2.00000
    106      -5.2021      2.00000
    107      -5.1851      2.00000
    108      -5.1760      2.00000
    109      -5.1591      2.00000
    110      -5.0476      2.00000
    111      -5.0458      2.00000
    112      -5.0437      2.00000
    113      -5.0431      2.00000
    114      -4.8961      2.00000
    115      -4.8926      2.00000
    116      -4.8914      2.00000
    117      -4.8895      2.00000
    118      -4.7044      2.00000
    119      -4.6953      2.00000
    120      -4.6276      2.00000
    121      -4.6229      2.00000
    122      -4.6219      2.00000
    123      -4.6207      2.00000
    124      -4.5549      2.00000
    125      -4.5477      2.00000
    126      -4.5409      2.00000
    127      -4.5395      2.00000
    128      -4.5312      2.00000
    129      -4.3585      2.00000
    130      -4.3446      2.00000
    131      -4.3354      2.00000
    132      -4.3334      2.00000
    133      -4.2574      2.00000
    134      -4.1472      2.00000
    135      -4.0718      2.00000
    136      -4.0438      2.00000
    137      -4.0229      2.00000
    138      -4.0135      2.00000
    139      -3.9989      2.00000
    140      -3.9893      2.00000
    141      -3.9860      2.00000
    142      -3.8237      2.00000
    143      -3.5941      2.00000
    144      -3.5791      2.00000
    145      -3.5773      2.00000
    146      -3.5726      2.00000
    147      -3.5673      2.00000
    148      -3.5650      2.00000
    149      -3.1082      2.00000
    150      -3.1070      2.00000
    151      -3.1062      2.00000
    152      -3.1045      2.00000
    153      -3.0474      2.00000
    154      -3.0295      2.00000
    155      -3.0100      2.00000
    156      -2.9926      2.00000
    157      -2.9780      2.00000
    158      -2.9735      2.00000
    159      -2.9720      2.00000
    160      -2.9669      2.00000
    161      -2.9630      2.00000
    162      -2.8841      2.00000
    163      -2.8725      2.00000
    164      -2.8600      2.00000
    165      -2.8569      2.00000
    166      -2.8457      2.00000
    167      -2.8414      2.00000
    168      -2.7169      2.00000
    169      -2.7155      2.00000
    170      -2.6817      2.00000
    171      -2.5862      2.00000
    172      -2.5063      2.00000
    173      -2.5045      2.00000
    174      -2.5043      2.00000
    175      -2.5006      2.00000
    176      -2.3419      2.00000
    177      -2.3407      2.00000
    178      -2.3055      2.00000
    179      -2.2969      2.00000
    180      -2.2632      2.00000
    181      -2.2599      2.00000
    182      -2.2583      2.00000
    183      -2.2542      2.00000
    184      -2.1730      2.00000
    185      -2.1709      2.00000
    186      -2.1660      2.00000
    187      -2.1617      2.00000
    188      -2.0727      2.00000
    189      -2.0507      2.00000
    190      -2.0331      2.00000
    191      -2.0245      2.00000
    192      -2.0206      2.00000
    193      -2.0119      2.00000
    194      -2.0099      2.00000
    195      -1.9520      2.00000
    196      -1.9422      2.00000
    197      -1.9257      2.00000
    198      -1.9208      2.00000
    199      -1.9186      2.00000
    200      -1.9088      2.00000
    201      -1.8962      2.00000
    202      -1.8787      2.00000
    203      -1.8675      2.00000
    204      -1.8579      2.00000
    205      -1.8480      2.00000
    206      -1.8385      2.00000
    207      -1.8367      2.00000
    208      -1.8312      2.00000
    209      -1.8267      2.00000
    210      -1.8259      2.00000
    211      -1.8053      2.00000
    212      -1.7578      2.00000
    213      -1.7561      2.00000
    214      -1.7469      2.00000
    215      -1.7453      2.00000
    216      -1.6350      2.00000
    217      -1.6299      2.00000
    218      -1.6208      2.00000
    219      -1.6106      2.00000
    220      -1.6039      2.00000
    221      -1.5857      2.00000
    222      -1.5671      2.00000
    223      -1.5450      2.00000
    224      -1.5406      2.00000
    225      -1.5351      2.00000
    226      -1.5310      2.00000
    227      -1.4565      2.00000
    228      -1.4547      2.00000
    229      -1.4531      2.00000
    230      -1.4520      2.00000
    231      -1.4478      2.00000
    232      -1.4459      2.00000
    233      -1.4388      2.00000
    234      -1.4093      2.00000
    235      -1.2229      2.00000
    236      -1.2088      2.00000
    237      -1.1905      2.00000
    238      -1.1882      2.00000
    239      -1.1776      2.00000
    240      -1.1754      2.00000
    241      -1.0824      2.00000
    242      -1.0729      2.00000
    243      -1.0632      2.00000
    244      -1.0600      2.00000
    245      -1.0341      2.00000
    246      -1.0260      2.00000
    247      -0.9997      2.00000
    248      -0.9932      2.00000
    249      -0.9842      2.00000
    250      -0.9733      2.00000
    251      -0.9259      2.00000
    252      -0.8417      2.00000
    253      -0.6762      2.00000
    254      -0.6753      2.00000
    255      -0.6749      2.00000
    256      -0.6742      2.00000
    257      -0.6361      2.00000
    258      -0.6274      2.00000
    259      -0.6266      2.00000
    260      -0.6258      2.00000
    261      -0.6245      2.00000
    262      -0.6186      2.00000
    263      -0.5506      2.00000
    264      -0.5473      2.00000
    265      -0.5423      2.00000
    266      -0.5413      2.00000
    267      -0.4082      2.00000
    268      -0.4050      2.00000
    269      -0.2865      2.00000
    270      -0.2844      2.00000
    271      -0.2761      2.00000
    272      -0.2722      2.00000
    273      -0.2023      2.00000
    274      -0.1912      2.00000
    275      -0.0685      2.00000
    276      -0.0663      2.00000
    277      -0.0591      2.00000
    278      -0.0559      2.00000
    279       0.0751      2.00000
    280       0.0806      2.00000
    281       0.0831      2.00000
    282       0.0898      2.00000
    283       0.2733      2.00000
    284       0.2767      2.00000
    285       0.2804      2.00000
    286       0.2829      2.00000
    287       0.4252      2.00000
    288       0.4287      2.00000
    289       0.4895      2.00000
    290       0.4903      2.00000
    291       0.4932      2.00000
    292       0.4958      2.00000
    293       0.6392      2.00000
    294       0.6423      2.00000
    295       0.6458      2.00000
    296       0.6491      2.00000
    297       1.7952      2.05537
    298       1.8323      1.99977
    299       2.3983     -0.01658
    300       2.4011     -0.01585
    301       2.7099     -0.00001
    302       2.7127     -0.00001
    303       2.9722     -0.00000
    304       2.9743     -0.00000
    305       3.0522     -0.00000
    306       3.0554     -0.00000
    307       3.0691     -0.00000
    308       3.0709     -0.00000
    309       3.0727     -0.00000
    310       3.0751     -0.00000
    311       3.3142     -0.00000
    312       3.3160     -0.00000
    313       3.3177     -0.00000
    314       3.3185     -0.00000
    315       3.3844     -0.00000
    316       3.3869     -0.00000
    317       3.3887     -0.00000
    318       3.3905     -0.00000
    319       3.4491     -0.00000
    320       3.4496     -0.00000
    321       3.4504     -0.00000
    322       3.4521     -0.00000
    323       3.5315     -0.00000
    324       3.5352     -0.00000
    325       3.7066     -0.00000
    326       3.7078     -0.00000
    327       3.7118     -0.00000
    328       3.7144     -0.00000
    329       3.9648     -0.00000
    330       3.9686     -0.00000
    331       3.9699     -0.00000
    332       3.9738     -0.00000
    333       4.0565     -0.00000
    334       4.0638     -0.00000
    335       4.1248     -0.00000
    336       4.1264     -0.00000
    337       4.1825     -0.00000
    338       4.1907     -0.00000
    339       4.2026     -0.00000
    340       4.2050     -0.00000
    341       4.2416     -0.00000
    342       4.2436     -0.00000
    343       4.2472     -0.00000
    344       4.2492     -0.00000
    345       4.3543     -0.00000
    346       4.3555     -0.00000
    347       4.3566     -0.00000
    348       4.3578     -0.00000
    349       4.5282     -0.00000
    350       4.5302     -0.00000
    351       4.5970     -0.00000
    352       4.6001     -0.00000
    353       4.6010     -0.00000
    354       4.6023     -0.00000
    355       4.7054     -0.00000
    356       4.7117     -0.00000
    357       4.8652     -0.00000
    358       4.8662     -0.00000
    359       4.8676     -0.00000
    360       4.8690     -0.00000
    361       4.8814     -0.00000
    362       4.8834     -0.00000
    363       4.9112     -0.00000
    364       4.9128     -0.00000
    365       4.9351     -0.00000
    366       4.9422     -0.00000
    367       4.9439     -0.00000
    368       4.9454     -0.00000
    369       4.9999     -0.00000
    370       5.0023     -0.00000
    371       5.0031     -0.00000
    372       5.0057     -0.00000
    373       5.0986     -0.00000
    374       5.1031     -0.00000
    375       5.1980     -0.00000
    376       5.1991     -0.00000
    377       5.2011     -0.00000
    378       5.2049     -0.00000
    379       5.3540     -0.00000
    380       5.3546     -0.00000
    381       5.3589     -0.00000
    382       5.3594     -0.00000
    383       5.5393     -0.00000
    384       5.5405     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.951  26.443  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.443  36.901  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.259   0.000  -0.000   7.939   0.000   0.000
 -0.000  -0.000   0.000   4.259  -0.000   0.000   7.940  -0.000
 -0.000  -0.000  -0.000  -0.000   4.258   0.000  -0.000   7.939
 -0.000  -0.000   7.939   0.000   0.000  14.812   0.000   0.000
 -0.000  -0.000   0.000   7.940  -0.000   0.000  14.812  -0.000
 -0.000  -0.000   0.000  -0.000   7.939   0.000  -0.000  14.811
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.003  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.881  -0.000  -0.003   0.000   0.001  -0.000  -0.000
  0.003  -0.000   2.893  -0.001  -0.000  -0.648   0.000   0.000
 -0.002  -0.003  -0.001   2.893   0.000   0.000  -0.647  -0.000
 -0.000   0.000  -0.000   0.000   2.937   0.000  -0.000  -0.653
 -0.001   0.001  -0.648   0.000   0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.647  -0.000  -0.000   0.153   0.000
 -0.000  -0.000   0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   18668.63729-25416.33342 15428.14984    59.60628     6.39638   122.68819
  Hartree 25280.80256-18005.32920 23260.60315    38.68013     1.21792    83.40800
  E(xc)   -2171.39594 -2167.16197 -2172.80056     0.06584     0.00979     0.14892
  Local  -51338.46639 36114.47936-46283.99276   -96.59434    -8.08443  -202.35404
  n-local  3025.17197  3009.35818  2948.58363     1.00090     0.09882     1.12450
  augment  -409.44469  -402.70224  -382.51717    -0.11176     0.00303    -0.20255
  Kinetic  6699.78724  6508.62934  6944.15270    -3.30722    -0.61217    -5.09423
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       17.4430449    -96.7089291      4.5298499     -0.6601707     -0.9706672     -0.2812166
  in kB        7.7371482    -42.8968293      2.0092891     -0.2928295     -0.4305553     -0.1247382
  external PRESSURE =     -11.0501307 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.175E-02 0.271E+02 0.147E+01   0.472E-02 -.271E+02 -.150E+01   -.576E-02 -.562E-01 0.899E-01   0.665E-05 -.307E-04 -.816E-04
   -.771E-02 -.172E+02 0.177E+01   0.105E-01 0.172E+02 -.176E+01   -.587E-02 0.875E-01 -.891E-01   0.668E-05 -.204E-03 -.128E-04
   0.275E-01 0.271E+02 0.170E+01   -.255E-01 -.270E+02 -.168E+01   -.486E-02 -.792E-01 -.954E-01   -.484E-06 0.510E-04 -.104E-03
   0.413E-01 -.175E+02 0.568E+00   -.393E-01 0.175E+02 -.587E+00   -.501E-02 0.776E-01 0.905E-01   0.143E-05 -.263E-03 -.419E-05
   -.195E+01 -.871E+02 0.411E+02   0.155E+01 0.862E+02 -.360E+02   0.405E+00 0.152E+01 -.575E+01   0.139E-04 -.222E-03 -.194E-03
   -.339E+01 0.100E+03 -.161E+02   0.294E+01 -.997E+02 0.113E+02   0.457E+00 -.994E+00 0.536E+01   0.174E-03 0.281E-03 0.667E-03
   -.975E+00 -.801E+02 -.514E+01   0.495E+00 0.796E+02 0.482E+00   0.482E+00 0.117E+01 0.526E+01   0.110E-03 0.824E-04 0.118E-03
   -.704E+00 0.104E+03 0.228E+02   0.260E+00 -.103E+03 -.181E+02   0.354E+00 -.124E+01 -.522E+01   0.131E-04 0.752E-03 -.608E-04
   -.107E+00 0.111E+03 0.775E+00   0.969E-01 -.112E+03 -.561E+00   -.455E-01 0.633E+00 -.180E+00   0.152E-04 0.176E-03 0.866E-04
   -.203E+00 -.105E+03 0.853E+01   0.170E+00 0.106E+03 -.888E+01   0.871E-03 -.489E+00 0.332E+00   -.906E-05 -.420E-04 0.289E-04
   0.273E+00 0.108E+03 0.754E+01   -.289E+00 -.109E+03 -.772E+01   -.268E-01 0.840E+00 0.653E-01   0.177E-05 -.759E-04 -.298E-04
   0.431E+00 -.106E+03 -.112E+01   -.445E+00 0.106E+03 0.131E+01   -.430E-01 -.805E+00 -.692E-01   0.132E-04 0.638E-04 0.389E-04
   -.717E-01 -.590E+02 0.637E+01   0.839E-01 0.586E+02 -.585E+01   -.196E-01 0.798E+00 -.572E+00   0.237E-05 -.155E-03 0.110E-03
   -.211E-01 0.699E+02 -.784E+00   0.386E-01 -.696E+02 0.317E+00   -.214E-01 -.710E+00 0.521E+00   0.157E-04 0.553E-04 -.803E-04
   0.139E+00 -.568E+02 0.114E+01   -.128E+00 0.565E+02 -.162E+01   -.178E-01 0.706E+00 0.518E+00   0.683E-05 -.115E-03 0.127E-03
   0.102E+00 0.702E+02 0.317E+01   -.893E-01 -.698E+02 -.267E+01   -.173E-01 -.731E+00 -.536E+00   0.620E-05 0.840E-04 -.199E-04
   -.557E-02 0.271E+02 -.801E+00   0.821E-02 -.270E+02 0.782E+00   -.503E-02 -.773E-01 0.862E-01   -.912E-06 0.185E-03 0.556E-04
   -.128E-01 -.151E+02 0.443E+00   0.167E-01 0.150E+02 -.421E+00   -.639E-02 0.768E-01 -.897E-01   0.384E-05 0.692E-04 0.767E-05
   0.114E-01 0.271E+02 -.114E+01   -.106E-01 -.271E+02 0.116E+01   -.478E-02 -.771E-01 -.896E-01   0.289E-05 0.161E-03 0.797E-04
   0.331E-01 -.153E+02 0.112E+01   -.310E-01 0.153E+02 -.114E+01   -.486E-02 0.713E-01 0.901E-01   0.193E-05 0.327E-04 0.370E-04
   -.329E+01 -.705E+02 0.154E+02   0.281E+01 0.697E+02 -.105E+02   0.442E+00 0.135E+01 -.550E+01   -.316E-05 -.428E-03 0.123E-03
   -.288E+01 0.867E+02 -.200E+02   0.237E+01 -.860E+02 0.152E+02   0.487E+00 -.127E+01 0.539E+01   0.129E-04 -.200E-03 0.155E-03
   -.254E+01 -.776E+02 -.319E+02   0.203E+01 0.769E+02 0.271E+02   0.474E+00 0.128E+01 0.537E+01   0.414E-04 -.219E-04 0.264E-03
   -.174E+01 0.897E+02 0.256E+02   0.125E+01 -.890E+02 -.208E+02   0.431E+00 -.129E+01 -.533E+01   0.299E-04 -.133E-03 0.133E-03
   -.182E+00 0.107E+03 -.521E+01   0.161E+00 -.107E+03 0.541E+01   -.210E-01 0.747E+00 -.107E+00   -.525E-05 -.259E-03 -.185E-05
   -.462E+00 -.920E+02 0.409E+01   0.442E+00 0.926E+02 -.431E+01   -.251E-01 -.716E+00 0.151E+00   0.224E-05 -.282E-03 -.328E-04
   0.254E-01 0.108E+03 0.199E+00   -.442E-01 -.109E+03 -.397E+00   -.223E-01 0.797E+00 0.741E-01   0.971E-05 -.198E-03 -.927E-05
   0.349E+00 -.929E+02 0.934E+00   -.343E+00 0.936E+02 -.760E+00   -.496E-01 -.872E+00 -.388E-01   0.289E-04 -.231E-03 0.680E-04
   -.960E-01 -.552E+02 0.110E+01   0.107E+00 0.549E+02 -.600E+00   -.188E-01 0.750E+00 -.547E+00   -.674E-06 -.130E-03 -.345E-04
   -.496E-01 0.675E+02 -.220E+01   0.602E-01 -.672E+02 0.171E+01   -.172E-01 -.725E+00 0.533E+00   -.736E-05 -.150E-05 -.358E-04
   0.158E-01 -.562E+02 -.528E+01   -.908E-04 0.558E+02 0.479E+01   -.224E-01 0.714E+00 0.532E+00   0.464E-05 -.159E-03 -.675E-04
   0.517E-01 0.677E+02 0.375E+01   -.363E-01 -.674E+02 -.325E+01   -.202E-01 -.727E+00 -.534E+00   0.319E-05 0.672E-05 -.137E-03
   0.143E-03 0.272E+02 -.115E+01   0.347E-02 -.271E+02 0.113E+01   -.583E-02 -.767E-01 0.998E-01   0.101E-04 -.309E-04 0.689E-04
   -.719E-02 -.168E+02 -.175E+01   0.107E-01 0.167E+02 0.176E+01   -.572E-02 0.800E-01 -.896E-01   0.264E-06 -.165E-03 -.445E-04
   0.325E-01 0.271E+02 -.702E-01   -.296E-01 -.271E+02 0.891E-01   -.536E-02 -.659E-01 -.950E-01   0.361E-05 -.868E-04 -.459E-05
   0.123E-01 -.161E+02 -.219E+01   -.112E-01 0.161E+02 0.217E+01   -.455E-02 0.702E-01 0.983E-01   0.250E-05 -.703E-04 -.409E-05
   -.178E+01 -.970E+02 0.124E+02   0.128E+01 0.961E+02 -.750E+01   0.474E+00 0.142E+01 -.545E+01   0.581E-05 0.461E-03 0.368E-04
   -.203E+01 0.994E+02 -.284E+02   0.153E+01 -.986E+02 0.236E+02   0.484E+00 -.135E+01 0.539E+01   0.757E-04 0.390E-03 -.483E-03
   -.163E+01 -.997E+02 -.232E+02   0.113E+01 0.989E+02 0.184E+02   0.461E+00 0.136E+01 0.537E+01   0.366E-04 0.685E-03 0.597E-04
   -.199E+01 0.964E+02 0.127E+02   0.149E+01 -.957E+02 -.784E+01   0.448E+00 -.131E+01 -.536E+01   0.349E-04 -.204E-03 -.405E-03
   -.447E-01 0.113E+03 -.571E+01   0.217E-01 -.114E+03 0.589E+01   -.258E-01 0.756E+00 -.838E-01   0.419E-04 0.297E-03 -.522E-06
   -.235E+00 -.102E+03 -.358E+01   0.213E+00 0.103E+03 0.336E+01   -.165E-01 -.745E+00 0.123E+00   -.363E-05 -.308E-04 -.967E-04
   0.449E+00 0.113E+03 0.322E+01   -.411E+00 -.114E+03 -.338E+01   -.695E-01 0.933E+00 0.243E-01   0.324E-04 0.421E-03 -.350E-04
   -.238E-01 -.982E+02 -.108E+02   0.515E-02 0.989E+02 0.110E+02   -.266E-01 -.821E+00 -.730E-01   0.112E-04 -.124E-03 -.656E-04
   -.601E-01 -.607E+02 0.147E+00   0.688E-01 0.603E+02 0.345E+00   -.163E-01 0.729E+00 -.523E+00   -.310E-05 -.246E-03 -.967E-04
   -.185E-01 0.696E+02 -.437E+01   0.327E-01 -.692E+02 0.388E+01   -.186E-01 -.730E+00 0.535E+00   0.416E-05 0.120E-03 0.140E-03
   0.734E-01 -.613E+02 -.305E+01   -.598E-01 0.610E+02 0.256E+01   -.220E-01 0.738E+00 0.527E+00   0.414E-05 -.249E-03 -.694E-05
   0.269E-01 0.688E+02 0.340E+00   -.743E-02 -.685E+02 0.161E+00   -.241E-01 -.734E+00 -.527E+00   0.105E-04 0.739E-04 0.125E-03
   0.636E-02 0.271E+02 0.147E+01   -.329E-02 -.270E+02 -.149E+01   -.514E-02 -.646E-01 0.858E-01   -.608E-05 -.293E-04 -.782E-04
   0.116E-01 -.171E+02 0.178E+01   -.822E-02 0.171E+02 -.176E+01   -.560E-02 0.747E-01 -.872E-01   -.652E-05 -.199E-03 -.134E-04
   -.244E-01 0.271E+02 0.170E+01   0.277E-01 -.270E+02 -.168E+01   -.537E-02 -.767E-01 -.924E-01   -.497E-06 0.432E-04 -.106E-03
   -.382E-01 -.175E+02 0.572E+00   0.413E-01 0.175E+02 -.589E+00   -.537E-02 0.768E-01 0.885E-01   -.142E-05 -.248E-03 0.173E-05
   -.238E+00 -.864E+02 0.377E+02   -.284E+00 0.854E+02 -.328E+02   0.473E+00 0.151E+01 -.551E+01   -.311E-04 -.305E-03 -.989E-04
   -.106E+01 0.101E+03 -.158E+02   0.514E+00 -.100E+03 0.109E+02   0.540E+00 -.140E+01 0.548E+01   -.163E-03 0.132E-02 0.306E-03
   -.318E+01 -.771E+02 -.459E+01   0.264E+01 0.762E+02 -.244E+00   0.558E+00 0.139E+01 0.539E+01   -.674E-04 -.455E-03 -.667E-04
   -.246E+01 0.103E+03 0.242E+02   0.199E+01 -.101E+03 -.193E+02   0.416E+00 -.142E+01 -.539E+01   -.458E-05 0.151E-02 0.156E-03
   0.788E-01 0.110E+03 0.630E+00   -.993E-01 -.111E+03 -.410E+00   -.246E-01 0.785E+00 -.105E+00   -.755E-05 0.220E-03 0.850E-04
   0.845E-01 -.103E+03 0.933E+01   -.104E+00 0.104E+03 -.956E+01   -.118E-01 -.794E+00 0.976E-01   0.754E-05 -.213E-04 0.483E-04
   -.428E+00 0.108E+03 0.759E+01   0.374E+00 -.109E+03 -.777E+01   0.246E-01 0.820E+00 0.586E-01   -.716E-06 -.291E-04 -.180E-04
   -.530E+00 -.106E+03 -.105E+01   0.499E+00 0.106E+03 0.126E+01   -.218E-02 -.791E+00 -.843E-01   -.880E-05 0.513E-04 0.431E-04
   0.155E-01 -.585E+02 0.621E+01   -.685E-02 0.582E+02 -.570E+01   -.163E-01 0.747E+00 -.548E+00   -.157E-05 -.141E-03 0.108E-03
   -.135E-01 0.697E+02 -.775E+00   0.221E-01 -.693E+02 0.282E+00   -.159E-01 -.716E+00 0.529E+00   -.140E-04 0.418E-04 -.841E-04
   -.189E+00 -.568E+02 0.115E+01   0.201E+00 0.564E+02 -.165E+01   -.204E-01 0.722E+00 0.528E+00   -.592E-05 -.106E-03 0.119E-03
   -.150E+00 0.702E+02 0.319E+01   0.157E+00 -.698E+02 -.268E+01   -.161E-01 -.746E+00 -.541E+00   -.580E-05 0.963E-04 0.351E-05
   0.870E-02 0.271E+02 -.807E+00   -.627E-02 -.270E+02 0.786E+00   -.473E-02 -.783E-01 0.894E-01   0.688E-06 0.183E-03 0.555E-04
   0.169E-01 -.150E+02 0.430E+00   -.143E-01 0.150E+02 -.408E+00   -.520E-02 0.720E-01 -.875E-01   -.386E-05 0.719E-04 0.886E-05
   -.764E-02 0.271E+02 -.114E+01   0.127E-01 -.271E+02 0.116E+01   -.539E-02 -.770E-01 -.874E-01   -.273E-05 0.154E-03 0.819E-04
   -.300E-01 -.153E+02 0.113E+01   0.329E-01 0.152E+02 -.114E+01   -.546E-02 0.759E-01 0.870E-01   -.220E-05 0.303E-04 0.454E-04
   0.747E+00 -.723E+02 0.146E+02   -.126E+01 0.715E+02 -.970E+01   0.473E+00 0.138E+01 -.547E+01   -.387E-05 -.477E-03 0.118E-03
   -.763E+00 0.876E+02 -.202E+02   0.245E+00 -.868E+02 0.153E+02   0.497E+00 -.136E+01 0.542E+01   -.180E-04 -.915E-04 0.109E-03
   -.160E+01 -.737E+02 -.327E+02   0.108E+01 0.730E+02 0.279E+02   0.493E+00 0.131E+01 0.539E+01   -.132E-04 -.131E-03 0.225E-03
   -.212E+01 0.878E+02 0.261E+02   0.162E+01 -.870E+02 -.212E+02   0.462E+00 -.131E+01 -.537E+01   -.633E-05 0.375E-04 0.220E-03
   0.102E+00 0.106E+03 -.526E+01   -.126E+00 -.107E+03 0.546E+01   -.171E-01 0.788E+00 -.819E-01   0.453E-05 -.266E-03 -.355E-05
   0.340E+00 -.917E+02 0.392E+01   -.375E+00 0.923E+02 -.413E+01   -.582E-02 -.777E+00 0.124E+00   -.357E-05 -.253E-03 -.372E-04
   -.132E+00 0.108E+03 0.134E+00   0.988E-01 -.108E+03 -.332E+00   -.314E-02 0.789E+00 0.767E-01   -.633E-05 -.184E-03 -.130E-04
   -.491E+00 -.922E+02 0.112E+01   0.437E+00 0.929E+02 -.888E+00   0.144E-01 -.792E+00 -.965E-01   -.220E-04 -.251E-03 0.704E-04
   0.404E-01 -.550E+02 0.987E+00   -.298E-01 0.547E+02 -.501E+00   -.180E-01 0.711E+00 -.524E+00   0.197E-05 -.123E-03 -.382E-04
   -.168E-02 0.674E+02 -.221E+01   0.109E-01 -.671E+02 0.173E+01   -.163E-01 -.719E+00 0.531E+00   0.750E-05 -.389E-05 -.344E-04
   -.683E-01 -.560E+02 -.529E+01   0.766E-01 0.557E+02 0.480E+01   -.160E-01 0.718E+00 0.535E+00   -.393E-05 -.157E-03 -.638E-04
   -.942E-01 0.677E+02 0.378E+01   0.104E+00 -.674E+02 -.327E+01   -.155E-01 -.733E+00 -.541E+00   -.194E-05 -.102E-04 -.134E-03
   0.371E-02 0.271E+02 -.114E+01   -.185E-02 -.271E+02 0.112E+01   -.453E-02 -.757E-01 0.997E-01   -.103E-04 -.382E-04 0.643E-04
   0.115E-01 -.167E+02 -.174E+01   -.861E-02 0.167E+02 0.176E+01   -.567E-02 0.789E-01 -.913E-01   -.280E-06 -.167E-03 -.427E-04
   -.291E-01 0.271E+02 -.744E-01   0.317E-01 -.271E+02 0.893E-01   -.473E-02 -.697E-01 -.925E-01   -.400E-05 -.729E-04 -.211E-04
   -.945E-02 -.161E+02 -.219E+01   0.134E-01 0.160E+02 0.217E+01   -.577E-02 0.711E-01 0.981E-01   -.242E-05 -.659E-04 -.649E-05
   -.931E+00 -.970E+02 0.125E+02   0.423E+00 0.962E+02 -.764E+01   0.479E+00 0.142E+01 -.543E+01   -.144E-04 0.437E-03 0.566E-04
   -.132E+01 0.998E+02 -.280E+02   0.812E+00 -.989E+02 0.232E+02   0.498E+00 -.138E+01 0.540E+01   -.801E-04 0.445E-03 -.490E-03
   -.244E+01 -.992E+02 -.235E+02   0.193E+01 0.984E+02 0.186E+02   0.474E+00 0.137E+01 0.538E+01   -.824E-05 0.615E-03 0.403E-04
   -.194E+01 0.954E+02 0.124E+02   0.144E+01 -.947E+02 -.761E+01   0.471E+00 -.133E+01 -.537E+01   -.134E-04 -.104E-03 -.453E-03
   -.588E-01 0.113E+03 -.535E+01   0.247E-01 -.114E+03 0.558E+01   -.127E-01 0.753E+00 -.145E+00   -.432E-04 0.286E-03 0.357E-05
   0.145E+00 -.102E+03 -.342E+01   -.170E+00 0.102E+03 0.321E+01   -.145E-01 -.783E+00 0.964E-01   0.844E-06 -.256E-04 -.949E-04
   -.466E+00 0.113E+03 0.323E+01   0.399E+00 -.114E+03 -.343E+01   0.273E-01 0.831E+00 0.782E-01   -.271E-04 0.512E-03 -.664E-04
   -.126E+00 -.977E+02 -.109E+02   0.916E-01 0.984E+02 0.111E+02   -.839E-02 -.798E+00 -.906E-01   -.632E-05 -.129E-03 -.719E-04
   0.677E-02 -.606E+02 0.163E+00   0.574E-02 0.602E+02 0.323E+00   -.197E-01 0.716E+00 -.514E+00   0.338E-05 -.243E-03 -.986E-04
   -.187E-01 0.694E+02 -.425E+01   0.308E-01 -.691E+02 0.378E+01   -.179E-01 -.675E+00 0.498E+00   -.337E-05 0.108E-03 0.147E-03
   -.123E+00 -.612E+02 -.303E+01   0.134E+00 0.609E+02 0.254E+01   -.164E-01 0.725E+00 0.519E+00   -.253E-05 -.237E-03 -.869E-05
   -.816E-01 0.688E+02 0.327E+00   0.806E-01 -.685E+02 0.175E+00   -.753E-02 -.736E+00 -.528E+00   -.966E-05 0.743E-04 0.113E-03
   -.944E+02 -.675E+02 0.109E+02   0.977E+02 0.672E+02 -.111E+02   -.446E+01 0.380E+00 0.154E+00   0.398E-03 -.379E-03 0.254E-02
   -.293E+02 0.487E+03 -.914E+02   0.533E+02 -.503E+03 0.112E+03   -.256E+02 0.158E+02 -.214E+02   0.111E-02 0.377E-02 0.181E-02
   -.278E+02 0.497E+03 0.117E+03   0.540E+02 -.512E+03 -.138E+03   -.276E+02 0.149E+02 0.209E+02   0.565E-03 0.364E-02 -.475E-03
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   0.202E+02 -.351E+02 0.129E+03   -.203E+02 0.328E+02 -.130E+03   0.347E-01 0.265E+01 0.217E+01   -.838E-04 -.388E-02 -.122E-02
 -----------------------------------------------------------------------------------------------
   0.512E+03 -.758E+00 0.535E+01   0.220E-12 0.547E-12 -.142E-12   -.512E+03 0.803E+00 -.521E+01   0.672E-02 0.231E-01 0.142E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.002642     -0.018486      0.064918
      0.00000     12.39458      3.05075        -0.002879      0.037065     -0.073157
      1.93346     10.46111      5.78509        -0.002736     -0.031720     -0.075122
      1.93346     12.39458      1.68358        -0.002881      0.035467      0.069843
     -0.01512     18.24773      4.51349         0.002272      0.545088     -0.597843
     -0.00518      4.63536      2.95178        -0.000350     -0.494841      0.573732
      1.92850     18.23076      5.72423         0.003140      0.609670      0.601316
      1.94012      4.62680      1.73495        -0.089640     -0.486147     -0.519909
     -0.00463      6.52604      4.42035        -0.055709      0.076062      0.032840
     -0.00709     16.33608      3.04995        -0.032737     -0.027861     -0.019629
      1.92958      6.52583      5.78637        -0.042606      0.148115     -0.120828
      1.92850     16.33029      1.68165        -0.056203     -0.132491      0.124575
      0.00000     14.32804      4.41792        -0.007333      0.431928     -0.053143
      0.00000      8.52765      3.05075        -0.003694     -0.387637      0.053101
      1.93346     14.32804      5.78509        -0.006688      0.382296      0.034714
      1.93346      8.52765      1.68358        -0.003963     -0.379378     -0.039779
      0.00000     10.46111      9.88659        -0.002243     -0.030046      0.066462
      0.00000     12.39458      8.51942        -0.002303      0.033492     -0.068046
      1.93346     10.46111     11.25376        -0.003807     -0.035740     -0.067729
      1.93346     12.39458      7.15225        -0.002624      0.034817      0.069889
     -0.01393     18.23500      9.96476        -0.034244      0.537696     -0.571123
     -0.01035      4.62880      8.43988        -0.023819     -0.516549      0.552524
      1.92182     18.23078     11.18575        -0.032734      0.609927      0.586246
      1.92630      4.62538      7.21611        -0.058055     -0.554879     -0.529656
     -0.00586      6.52593      9.88640        -0.041839      0.113646      0.092105
     -0.00602     16.33157      8.51868        -0.045164     -0.098204     -0.074186
      1.92799      6.52569     11.25500        -0.040968      0.132859     -0.125100
      1.92875     16.32900      7.15045        -0.043615     -0.162032      0.134187
      0.00000     14.32804      9.88659        -0.007472      0.399557     -0.047875
      0.00000      8.52765      8.51942        -0.006388     -0.390228      0.049683
      1.93346     14.32804     11.25376        -0.006609      0.383935      0.042382
      1.93346      8.52765      7.15225        -0.004663     -0.376877     -0.037129
      0.00000     10.46111     15.35526        -0.002053     -0.031777      0.078130
      0.00000     12.39458     13.98809        -0.002091      0.036105     -0.073473
      1.93346     10.46111      0.31642        -0.002294     -0.024867     -0.077112
      1.93346     12.39458     12.62092        -0.003302      0.032221      0.076172
     -0.01375     18.23250     15.42884        -0.020633      0.556474     -0.561671
     -0.01126      4.62822     13.91332        -0.021777     -0.536830      0.543717
      1.92161     18.23090      0.24685        -0.036301      0.607500      0.559713
      1.92402      4.62511     12.68802        -0.048038     -0.566475     -0.538704
     -0.00460      6.52593     15.35566        -0.048528      0.112566      0.093342
     -0.00621     16.32998     13.98855        -0.038478     -0.116398     -0.101748
      1.93027      6.52717      0.31575        -0.031402      0.178457     -0.141967
      1.92752     16.32944     12.61972        -0.045019     -0.148402      0.113682
      0.00000     14.32804     15.35526        -0.007472      0.390772     -0.031922
      0.00000      8.52765     13.98809        -0.004244     -0.382485      0.040171
      1.93346     14.32804      0.31642        -0.008190      0.392636      0.030034
      1.93346      8.52765     12.62092        -0.004487     -0.388052     -0.027405
      3.86693     10.46111      4.41792        -0.001930     -0.020771      0.069041
      3.86693     12.39458      3.05075        -0.002095      0.034651     -0.072492
      5.80039     10.46111      5.78509        -0.001865     -0.030983     -0.076761
      5.80039     12.39458      1.68358        -0.002174      0.035270      0.070753
      3.85272     18.23028      4.48626        -0.048940      0.578070     -0.586388
      3.85499      4.62900      2.98191        -0.004163     -0.491580      0.559590
      5.77344     18.23189      5.72478         0.024191      0.549740      0.556464
      5.78140      4.63130      1.74617        -0.049068     -0.336690     -0.507623
      3.86107      6.52675      4.41728        -0.044969      0.141754      0.114250
      3.86083     16.33060      3.05177        -0.030725     -0.139134     -0.124005
      5.79278      6.52557      5.78572        -0.029204      0.132186     -0.123388
      5.79280     16.32954      1.68120        -0.033167     -0.131794      0.124578
      3.86693     14.32804      4.41792        -0.007512      0.399179     -0.043417
      3.86693      8.52765      3.05075        -0.007268     -0.378486      0.034812
      5.80039     14.32804      5.78509        -0.007353      0.382795      0.028646
      5.80039      8.52765      1.68358        -0.008563     -0.382350     -0.038706
      3.86693     10.46111      9.88659        -0.002151     -0.031924      0.067411
      3.86693     12.39458      8.51942        -0.002504      0.033152     -0.066834
      5.80039     10.46111     11.25376        -0.000169     -0.035693     -0.068034
      5.80039     12.39458      7.15225        -0.002428      0.035157      0.073323
      3.85290     18.23056      9.95818        -0.042257      0.559226     -0.579511
      3.85495      4.62811      8.44679        -0.020874     -0.540855      0.558393
      5.78326     18.23117     11.18631        -0.023860      0.575540      0.563800
      5.78700      4.62552      7.21846        -0.039661     -0.516099     -0.527494
      3.86081      6.52641      9.88543        -0.040689      0.132733      0.114209
      3.85984     16.32898      8.52004        -0.040841     -0.135764     -0.089876
      5.79365      6.52571     11.25479        -0.036233      0.128227     -0.123070
      5.79281     16.32819      7.15186        -0.039317     -0.144039      0.130877
      3.86693     14.32804      9.88659        -0.007235      0.386794     -0.038112
      3.86693      8.52765      8.51942        -0.007004     -0.385457      0.045269
      5.80039     14.32804     11.25376        -0.007636      0.383711      0.040413
      5.80039      8.52765      7.15225        -0.005528     -0.379522     -0.038328
      3.86693     10.46111     15.35526        -0.002539     -0.032257      0.077277
      3.86693     12.39458     13.98809        -0.002681      0.035660     -0.072753
      5.80039     10.46111      0.31642        -0.002005     -0.024137     -0.078622
      5.80039     12.39458     12.62092        -0.001700      0.032894      0.077320
      3.85337     18.22980     15.42563        -0.028852      0.564417     -0.560084
      3.85451      4.62790     13.91679        -0.013770     -0.543331      0.542385
      5.78568     18.23066      0.24720        -0.033823      0.609255      0.550776
      5.78770      4.62535     12.68938        -0.034522     -0.547849     -0.537258
      3.86052      6.52823     15.35329        -0.046776      0.138501      0.081225
      3.86045     16.32884     13.98888        -0.039518     -0.134663     -0.114967
      5.79181      6.52815      0.31311        -0.039698      0.138243     -0.123418
      5.79360     16.32905     12.62024        -0.042428     -0.142768      0.112232
      3.86693     14.32804     15.35526        -0.006995      0.385290     -0.029314
      3.86693      8.52765     13.98809        -0.005645     -0.372583      0.024633
      5.80039     14.32804      0.31642        -0.005500      0.389643      0.025245
      5.80039      8.52765     12.62092        -0.008446     -0.389162     -0.027119
      6.89776     24.98881      8.67774        -1.139547      0.085660     -0.096740
     -0.02931      2.93785      3.32920        -1.564586      0.071207     -0.700202
      1.94171      2.94439      1.31162        -1.405922      0.233576      0.464338
     -0.02268      2.93839      8.84139        -0.614864      0.518960     -0.032374
      1.91631      2.93865      6.80396        -0.776032      0.499021      0.128164
     -0.01924      2.93798     14.31801        -0.540124      0.562353      0.029844
      1.91352      2.93687     12.27857        -0.685821      0.545011      0.079547
      3.84964      2.93996      3.38773        -0.546350      0.552083      0.006431
      5.75928      2.94451      1.33892        -0.512672      0.365319      0.086981
      3.84998      2.93955      8.85539        -0.517239      0.580703      0.038601
      5.77289      2.93811      6.81169        -0.600425      0.519953      0.050075
      3.85067      2.93872     14.32526        -0.498310      0.589674      0.050718
      5.77516      2.93668     12.28143        -0.605946      0.557242      0.043282
     -0.01112     19.96293      4.16248        -0.688038     -0.654839      0.154195
      1.93605     19.91648      6.15453        -1.194666     -0.446600     -0.381708
     -0.01343     19.92997      9.57063        -0.538295     -0.627537     -0.008103
      1.91495     19.91933     11.60325        -0.753634     -0.579910     -0.141895
     -0.01397     19.92582     15.02674        -0.514255     -0.628944     -0.031583
      1.91196     19.92116      0.66097        -0.679176     -0.602687     -0.084333
      3.85257     19.92355      4.07959        -0.542852     -0.649019     -0.013740
      5.74550     19.91867      6.15154        -0.493035     -0.590495     -0.076251
      3.85323     19.92118      9.55202        -0.504193     -0.626424     -0.028042
      5.76846     19.91971     11.60153        -0.592559     -0.603045     -0.072795
      3.85284     19.92067     15.01864        -0.493464     -0.622464     -0.045672
      5.77384     19.92134      0.65873        -0.605013     -0.617927     -0.058075
      6.84226      2.57094      2.85283         1.678980      0.683441      0.920728
      1.08394      2.55767      1.73987         1.386552      0.588052     -0.698694
      6.86499      2.54965      8.46058         0.723702      0.311677      0.351992
      1.07398      2.54679      7.20181         0.833364      0.367111     -0.432179
      6.86693      2.54458     13.95540         0.638775      0.282761      0.297048
      1.07112      2.54521     12.66868         0.754021      0.337040     -0.392689
      3.00358      2.54437      3.02575         0.637820      0.279759      0.307539
      4.92472      2.54657      1.73398         0.646342      0.339234     -0.353598
      3.00222      2.54016      8.50374         0.616085      0.275119      0.289347
      4.93277      2.54451      7.19932         0.684393      0.319321     -0.362466
      3.00174      2.54067     13.97662         0.595166      0.270177      0.274710
      4.93417      2.54402     12.66775         0.686876      0.316306     -0.362630
      6.88498     20.33431      4.58599         0.718409     -0.302674     -0.418857
      1.08279     20.29987      5.72900         1.223145     -0.481083      0.615211
      6.87621     20.32364      9.93974         0.612261     -0.273752     -0.300321
      1.07299     20.30992     11.20373         0.822771     -0.348201      0.418727
      6.87302     20.32175     15.38455         0.593082     -0.273706     -0.286626
      1.07006     20.30986      0.26726         0.743173     -0.324144      0.381872
      3.00678     20.31952      4.44079         0.618184     -0.273673     -0.294901
      4.91722     20.30974      5.74118         0.595720     -0.281599      0.347423
      3.00528     20.32279      9.89941         0.598979     -0.269407     -0.287852
      4.93004     20.31081     11.20792         0.674112     -0.302999      0.361012
      3.00406     20.31972     15.36506         0.580196     -0.268436     -0.272560
      4.93282     20.31146      0.27023         0.683795     -0.307679      0.358683
      6.44044     27.07429     10.48263        -0.034286      0.155851     -0.036531
      5.86459     26.26227     11.94681        -0.251248      0.000474      0.302317
      7.54411     26.03024     11.40599         0.360184      0.197364      0.312905
      7.38068     23.69939     11.33006         0.325984     -0.270577      0.304563
      5.68070     23.66213     11.85782        -0.241534      0.012705      0.303671
      6.14959     22.88583     10.33676        -0.058920     -0.144433     -0.045816
      6.26654     27.17344      7.14018        -0.042220      0.143963      0.014793
      6.95016     26.17986      5.83888         0.330485      0.245969     -0.459719
      5.21532     26.57888      5.84154        -0.335726      0.014708     -0.215421
      5.02628     23.81638      5.76279        -0.326704      0.044659     -0.214132
      6.80050     23.96621      5.78376         0.296478     -0.265676     -0.478236
      5.97271     23.00833      7.02940        -0.066792     -0.136162     -0.008149
      0.08510     26.13023      8.62927         0.305972      0.462011      0.012747
      7.63792     23.72723      8.55773         0.247329     -0.492691     -0.014758
      6.10610     24.99721     10.25572         0.399657     -0.055534     -0.390351
      5.84878     25.10622      7.25629         0.463441     -0.071130      0.503650
      6.50644     26.15448     11.07132        -0.131161     -0.356158     -0.375092
      6.33786     23.74302     10.99089        -0.098697      0.423512     -0.371951
      6.06945     26.32810      6.47208        -0.023368     -0.400808      0.442399
      5.90228     23.90759      6.40748         0.015834      0.384292      0.486951
 -----------------------------------------------------------------------------------
    total drift:                               -0.023929      0.067907      0.158132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -890.7020614002 eV

  energy  without entropy=     -890.7806560115  energy(sigma->0) =     -890.72825960
 
 d Force = 0.9790535E+00[-0.151E-03, 0.196E+01]  d Energy = 0.1020720E+01-0.417E-01
 d Force = 0.5169687E+01[-0.198E+01, 0.123E+02]  d Ewald  = 0.5116451E+01 0.532E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.6767555E+00  (-0.5352765E+02)
 number of electron     595.9999605 magnetization 
 augmentation part       -4.9998821 magnetization 

  free energy =  -0.890025298177E+03  energy without entropy=  -0.890107014109E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1983020E+01  (-0.2134132E+01)
 number of electron     595.9999606 magnetization 
 augmentation part       -4.7998499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7549
  0.7549

  free energy =  -0.892008318064E+03  energy without entropy=  -0.892081614329E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1624745E+00  (-0.4308838E-01)
 number of electron     595.9999607 magnetization 
 augmentation part       -4.8450570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2626
  1.0677  1.4574

  free energy =  -0.891845843532E+03  energy without entropy=  -0.891905839309E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.8600659E-01  (-0.5067401E-01)
 number of electron     595.9999608 magnetization 
 augmentation part       -4.9668804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0911
  1.2408  1.2408  0.7917

  free energy =  -0.891759836945E+03  energy without entropy=  -0.891800194581E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.8645211E-03  (-0.1077705E-01)
 number of electron     595.9999607 magnetization 
 augmentation part       -4.9448382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1914
  1.9788  0.8255  0.9806  0.9806

  free energy =  -0.891758972424E+03  energy without entropy=  -0.891797941091E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.3005361E-02  (-0.2435552E-02)
 number of electron     595.9999607 magnetization 
 augmentation part       -4.9131197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1276
  2.2148  1.0482  1.0482  0.8918  0.4352

  free energy =  -0.891761977785E+03  energy without entropy=  -0.891806152616E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.2321690E-02  (-0.8927206E-03)
 number of electron     595.9999607 magnetization 
 augmentation part       -4.9150504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1283
  2.2758  1.0604  1.0604  0.9567  0.9567  0.4598

  free energy =  -0.891759656095E+03  energy without entropy=  -0.891799911729E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2867283E-03  (-0.2180347E-03)
 number of electron     595.9999607 magnetization 
 augmentation part       -4.9181549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1476
  2.3623  1.2488  1.2488  0.9435  0.9435  0.8329  0.4531

  free energy =  -0.891759942823E+03  energy without entropy=  -0.891800358249E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.1133507E-03  (-0.1308140E-03)
 number of electron     595.9999607 magnetization 
 augmentation part       -4.9174069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1160
  2.4390  1.3728  1.3728  0.9897  0.9897  0.8352  0.4644  0.4644

  free energy =  -0.891760056174E+03  energy without entropy=  -0.891800248993E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2006983E-04  (-0.6915904E-04)
 number of electron     595.9999607 magnetization 
 augmentation part       -4.9164905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1262
  2.5357  1.4199  1.4199  0.9830  0.9830  0.9640  0.9640  0.4530  0.4134

  free energy =  -0.891760076244E+03  energy without entropy=  -0.891800470754E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.7836878E-04  (-0.1144669E-04)
 number of electron     595.9999607 magnetization 
 augmentation part       -4.9159714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1114
  2.5673  1.5750  1.2438  1.2438  0.9742  0.9742  0.8767  0.7758  0.4416  0.4416

  free energy =  -0.891760154613E+03  energy without entropy=  -0.891800465712E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.5369314E-04  (-0.2754361E-05)
 number of electron     595.9999607 magnetization 
 augmentation part       -4.9159326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1482
  2.6483  1.9415  1.1272  1.1272  0.9502  0.9502  1.0937  1.0937  0.8151  0.4417
  0.4417

  free energy =  -0.891760208306E+03  energy without entropy=  -0.891800555097E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.4548358E-04  (-0.9187071E-06)
 number of electron     595.9999607 magnetization 
 augmentation part       -4.9158891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2459
  2.9562  2.4974  1.4685  1.4685  0.9785  0.9785  1.0185  1.0185  0.8407  0.8407
  0.4421  0.4421

  free energy =  -0.891760253789E+03  energy without entropy=  -0.891800585681E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.5152931E-04  (-0.2176341E-05)
 number of electron     595.9999607 magnetization 
 augmentation part       -4.9161406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2643
  3.4325  2.5593  1.5423  1.5423  1.0161  1.0161  0.9708  0.9708  0.8461  0.8461
  0.8098  0.4422  0.4422

  free energy =  -0.891760305319E+03  energy without entropy=  -0.891800634784E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.1514985E-04  (-0.3141313E-06)
 number of electron     595.9999607 magnetization 
 augmentation part       -4.9162186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2628
  3.4717  2.5282  1.5574  1.5574  1.1891  1.1891  0.9797  0.9797  0.8506  0.8506
  0.8203  0.8203  0.4422  0.4422

  free energy =  -0.891760320468E+03  energy without entropy=  -0.891800637362E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  16)  ---------------------------------------



 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.9797630E-05  (-0.6811414E-06)
 number of electron     595.9999607 magnetization 
 augmentation part       -4.9162186 magnetization 

  free energy =  -0.891760330266E+03  energy without entropy=  -0.891800662802E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6848       2 -87.6855       3 -87.6832       4 -87.6834       5 -87.6554
       6 -87.6176       7 -87.5961       8 -87.6132       9 -87.5360      10 -87.5510
      11 -87.5265      12 -87.5296      13 -87.6923      14 -87.6872      15 -87.6850
      16 -87.6897      17 -87.6814      18 -87.6817      19 -87.6811      20 -87.6813
      21 -87.6305      22 -87.6279      23 -87.6111      24 -87.6211      25 -87.5297
      26 -87.5325      27 -87.5282      28 -87.5198      29 -87.6864      30 -87.6868
      31 -87.6841      32 -87.6885      33 -87.6827      34 -87.6820      35 -87.6824
      36 -87.6810      37 -87.6418      38 -87.6376      39 -87.6275      40 -87.6286
      41 -87.5344      42 -87.5313      43 -87.5236      44 -87.5243      45 -87.6876
      46 -87.6874      47 -87.6886      48 -87.6863      49 -87.6848      50 -87.6845
      51 -87.6840      52 -87.6836      53 -87.6320      54 -87.6421      55 -87.6405
      56 -87.6438      57 -87.5295      58 -87.5300      59 -87.5289      60 -87.5283
      61 -87.6902      62 -87.6904      63 -87.6886      64 -87.6916      65 -87.6817
      66 -87.6814      67 -87.6811      68 -87.6826      69 -87.6274      70 -87.6308
      71 -87.6242      72 -87.6281      73 -87.5268      74 -87.5227      75 -87.5291
      76 -87.5308      77 -87.6834      78 -87.6870      79 -87.6847      80 -87.6897
      81 -87.6824      82 -87.6825      83 -87.6830      84 -87.6812      85 -87.6379
      86 -87.6397      87 -87.6314      88 -87.6329      89 -87.5217      90 -87.5273
      91 -87.5306      92 -87.5274      93 -87.6879      94 -87.6821      95 -87.6880
      96 -87.6862      97 -86.4918      98 -74.5624      99 -74.5931     100 -74.5945
     101 -74.5772     102 -74.6074     103 -74.5763     104 -74.6284     105 -74.6749
     106 -74.6011     107 -74.5907     108 -74.6114     109 -74.5832     110 -74.6272
     111 -74.5438     112 -74.5960     113 -74.5531     114 -74.6147     115 -74.5798
     116 -74.6162     117 -74.6226     118 -74.5938     119 -74.5765     120 -74.6133
     121 -74.5837     122 -38.0875     123 -38.3016     124 -38.5287     125 -38.4389
     126 -38.6233     127 -38.4768     128 -38.6576     129 -38.5392     130 -38.6457
     131 -38.5009     132 -38.6759     133 -38.5066     134 -38.4083     135 -38.2464
     136 -38.5680     137 -38.4093     138 -38.6407     139 -38.4854     140 -38.6600
     141 -38.5835     142 -38.6326     143 -38.4970     144 -38.6887     145 -38.5209
     146 -35.0912     147 -34.9659     148 -34.7688     149 -34.7925     150 -34.9754
     151 -35.1850     152 -35.1173     153 -34.7865     154 -34.9057     155 -34.9168
     156 -34.7788     157 -35.0708     158 -33.6395     159 -33.6287     160 -66.1955
     161 -66.1915     162 -52.3761     163 -52.4331     164 -52.3835     165 -52.3845
 
 
 
 E-fermi :   1.6888     XC(G=0):  -6.8729     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.2941      2.00000
      2     -19.2866      2.00000
      3     -19.2861      2.00000
      4     -19.2751      2.00000
      5     -19.2702      2.00000
      6     -19.2652      2.00000
      7     -18.9559      2.00000
      8     -18.9477      2.00000
      9     -18.9238      2.00000
     10     -18.9230      2.00000
     11     -18.9217      2.00000
     12     -18.9022      2.00000
     13     -18.8896      2.00000
     14     -18.8805      2.00000
     15     -18.8780      2.00000
     16     -18.8777      2.00000
     17     -18.8658      2.00000
     18     -18.8487      2.00000
     19     -18.6112      2.00000
     20     -18.6020      2.00000
     21     -18.5826      2.00000
     22     -18.5789      2.00000
     23     -18.5518      2.00000
     24     -18.5024      2.00000
     25     -15.8288      2.00000
     26     -15.5721      2.00000
     27     -10.6529      2.00000
     28     -10.5815      2.00000
     29     -10.1964      2.00000
     30      -9.7651      2.00000
     31      -9.7295      2.00000
     32      -9.7275      2.00000
     33      -9.3285      2.00000
     34      -9.3212      2.00000
     35      -9.3032      2.00000
     36      -8.9254      2.00000
     37      -8.9151      2.00000
     38      -8.8648      2.00000
     39      -8.7011      2.00000
     40      -8.4554      2.00000
     41      -8.4473      2.00000
     42      -8.3568      2.00000
     43      -8.3559      2.00000
     44      -8.2574      2.00000
     45      -8.2039      2.00000
     46      -8.2036      2.00000
     47      -8.1013      2.00000
     48      -8.0989      2.00000
     49      -8.0193      2.00000
     50      -8.0183      2.00000
     51      -8.0167      2.00000
     52      -8.0146      2.00000
     53      -8.0130      2.00000
     54      -8.0078      2.00000
     55      -7.9781      2.00000
     56      -7.9484      2.00000
     57      -7.9453      2.00000
     58      -7.8806      2.00000
     59      -7.8690      2.00000
     60      -7.7530      2.00000
     61      -7.7273      2.00000
     62      -7.7223      2.00000
     63      -7.7214      2.00000
     64      -7.6246      2.00000
     65      -7.5936      2.00000
     66      -7.5468      2.00000
     67      -7.5054      2.00000
     68      -7.5009      2.00000
     69      -7.4962      2.00000
     70      -7.3458      2.00000
     71      -7.2022      2.00000
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    269      -0.0753      2.00000
    270      -0.0738      2.00000
    271      -0.0673      2.00000
    272      -0.0613      2.00000
    273       0.0077      2.00000
    274       0.0199      2.00000
    275       0.0977      2.00000
    276       0.0995      2.00000
    277       0.1063      2.00000
    278       0.1110      2.00000
    279       0.2074      2.00000
    280       0.2138      2.00000
    281       0.2188      2.00000
    282       0.2252      2.00000
    283       0.3844      2.00000
    284       0.3883      2.00000
    285       0.3915      2.00000
    286       0.3943      2.00000
    287       0.5565      2.00000
    288       0.5603      2.00000
    289       0.6534      2.00000
    290       0.6546      2.00000
    291       0.6570      2.00000
    292       0.6606      2.00000
    293       0.7975      2.00000
    294       0.8007      2.00000
    295       0.8034      2.00000
    296       0.8073      2.00000
    297       1.4731      2.06297
    298       1.5198      2.00129
    299       2.5201     -0.00000
    300       2.5240     -0.00000
    301       2.8382     -0.00000
    302       2.8396     -0.00000
    303       3.0965     -0.00000
    304       3.0989     -0.00000
    305       3.1849     -0.00000
    306       3.1872     -0.00000
    307       3.1898     -0.00000
    308       3.1930     -0.00000
    309       3.1949     -0.00000
    310       3.1978     -0.00000
    311       3.4590     -0.00000
    312       3.4598     -0.00000
    313       3.4613     -0.00000
    314       3.4617     -0.00000
    315       3.5109     -0.00000
    316       3.5143     -0.00000
    317       3.5156     -0.00000
    318       3.5183     -0.00000
    319       3.5923     -0.00000
    320       3.5934     -0.00000
    321       3.5936     -0.00000
    322       3.5953     -0.00000
    323       3.6481     -0.00000
    324       3.6502     -0.00000
    325       3.8500     -0.00000
    326       3.8514     -0.00000
    327       3.8572     -0.00000
    328       3.8598     -0.00000
    329       4.1478     -0.00000
    330       4.1506     -0.00000
    331       4.1523     -0.00000
    332       4.1562     -0.00000
    333       4.2184     -0.00000
    334       4.2256     -0.00000
    335       4.2558     -0.00000
    336       4.2566     -0.00000
    337       4.3214     -0.00000
    338       4.3307     -0.00000
    339       4.3511     -0.00000
    340       4.3536     -0.00000
    341       4.3569     -0.00000
    342       4.3590     -0.00000
    343       4.3615     -0.00000
    344       4.3648     -0.00000
    345       4.5024     -0.00000
    346       4.5046     -0.00000
    347       4.5055     -0.00000
    348       4.5062     -0.00000
    349       4.6705     -0.00000
    350       4.6722     -0.00000
    351       4.7560     -0.00000
    352       4.7584     -0.00000
    353       4.7588     -0.00000
    354       4.7602     -0.00000
    355       4.9020     -0.00000
    356       4.9088     -0.00000
    357       4.9687     -0.00000
    358       4.9726     -0.00000
    359       5.0073     -0.00000
    360       5.0084     -0.00000
    361       5.0088     -0.00000
    362       5.0101     -0.00000
    363       5.0311     -0.00000
    364       5.0319     -0.00000
    365       5.0822     -0.00000
    366       5.0902     -0.00000
    367       5.0923     -0.00000
    368       5.0931     -0.00000
    369       5.1514     -0.00000
    370       5.1556     -0.00000
    371       5.1563     -0.00000
    372       5.1582     -0.00000
    373       5.3321     -0.00000
    374       5.3397     -0.00000
    375       5.3471     -0.00000
    376       5.3490     -0.00000
    377       5.3508     -0.00000
    378       5.3549     -0.00000
    379       5.4544     -0.00000
    380       5.4562     -0.00000
    381       5.4588     -0.00000
    382       5.4604     -0.00000
    383       5.6802     -0.00000
    384       5.6808     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.936  26.422  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.422  36.872  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.935   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.935  -0.000
 -0.000  -0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.934
 -0.000  -0.000   7.935   0.000  -0.000  14.804   0.000  -0.000
 -0.000  -0.001   0.000   7.935  -0.000   0.000  14.804  -0.000
 -0.000  -0.000  -0.000  -0.000   7.934  -0.000  -0.000  14.803
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.060   0.003  -0.002  -0.000  -0.001   0.001  -0.000
 -2.060   0.882  -0.000  -0.002   0.000   0.000  -0.000  -0.000
  0.003  -0.000   2.892  -0.001  -0.000  -0.648   0.000   0.000
 -0.002  -0.002  -0.001   2.893   0.000   0.000  -0.647  -0.000
 -0.000   0.000  -0.000   0.000   2.936   0.000  -0.000  -0.653
 -0.001   0.000  -0.648   0.000   0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.647  -0.000  -0.000   0.153   0.000
 -0.000  -0.000   0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   18620.38970-25620.14173 16006.24686    61.15788     2.78625   128.52023
  Hartree 25471.53675-18387.30993 23778.09369    39.15332    -4.19478    84.91640
  E(xc)   -2174.71907 -2171.30758 -2175.90192     0.07294    -0.00727     0.13107
  Local  -51509.56095 36730.54083-47364.31185   -98.39803     1.70755  -209.07860
  n-local  2995.56763  3020.23805  2939.38808     0.91301     0.33900     1.42093
  augment  -405.18427  -401.67567  -381.64623    -0.09587    -0.01328    -0.21701
  Kinetic  6752.88113  6511.46197  6938.61528    -3.35197    -0.58107    -5.07233
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       13.2619326    -55.8430601      2.8349170     -0.5487277      0.0364072      0.6206761
  in kB        5.8825474    -24.7701039      1.2574739     -0.2433971      0.0161490      0.2753110
  external PRESSURE =      -5.8766942 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.169E-02 0.271E+02 0.151E+01   0.522E-02 -.271E+02 -.149E+01   -.687E-02 -.524E-01 0.646E-01   0.242E-05 -.123E-04 -.734E-04
   -.601E-02 -.172E+02 0.175E+01   0.886E-02 0.172E+02 -.177E+01   -.665E-02 0.865E-01 -.658E-01   0.354E-05 0.535E-04 -.517E-04
   0.400E-01 0.271E+02 0.169E+01   -.369E-01 -.270E+02 -.169E+01   -.635E-02 -.708E-01 -.790E-01   0.194E-05 -.269E-04 -.657E-04
   0.578E-01 -.175E+02 0.579E+00   -.551E-01 0.175E+02 -.572E+00   -.626E-02 0.728E-01 0.736E-01   0.305E-05 0.140E-04 -.339E-04
   -.253E+01 -.836E+02 0.376E+02   0.212E+01 0.828E+02 -.324E+02   0.396E+00 0.329E+00 -.487E+01   0.325E-04 0.388E-03 -.520E-04
   -.486E+01 0.967E+02 -.127E+02   0.432E+01 -.964E+02 0.781E+01   0.564E+00 0.135E+00 0.456E+01   -.323E-04 -.421E-03 -.495E-04
   -.222E+01 -.753E+02 -.175E+01   0.163E+01 0.750E+02 -.305E+01   0.594E+00 -.215E+00 0.432E+01   -.225E-04 -.178E-03 -.113E-03
   -.220E+01 0.101E+03 0.192E+02   0.163E+01 -.100E+03 -.144E+02   0.505E+00 -.854E-01 -.433E+01   0.409E-05 -.636E-03 0.688E-04
   -.209E+00 0.110E+03 0.117E+01   0.186E+00 -.110E+03 -.868E+00   -.264E-01 0.843E+00 -.133E+00   0.834E-05 -.720E-04 0.141E-03
   -.126E+00 -.103E+03 0.830E+01   0.876E-01 0.104E+03 -.872E+01   -.465E-02 -.771E+00 0.248E+00   0.617E-05 0.787E-04 0.749E-04
   0.409E+00 0.107E+03 0.705E+01   -.427E+00 -.107E+03 -.733E+01   -.513E-01 0.104E+01 0.420E-01   0.513E-05 -.164E-03 0.926E-04
   0.553E+00 -.104E+03 -.557E+00   -.560E+00 0.104E+03 0.848E+00   -.627E-01 -.101E+01 -.587E-01   -.187E-05 0.105E-03 0.405E-04
   -.754E-01 -.590E+02 0.661E+01   0.883E-01 0.586E+02 -.601E+01   -.225E-01 0.877E+00 -.647E+00   0.455E-05 0.133E-03 0.681E-04
   -.590E-01 0.699E+02 -.931E+00   0.737E-01 -.696E+02 0.389E+00   -.226E-01 -.766E+00 0.578E+00   0.650E-05 0.467E-04 -.182E-04
   0.134E+00 -.568E+02 0.111E+01   -.127E+00 0.565E+02 -.165E+01   -.169E-01 0.771E+00 0.575E+00   0.346E-05 0.209E-03 0.366E-04
   0.104E+00 0.702E+02 0.319E+01   -.917E-01 -.698E+02 -.263E+01   -.187E-01 -.787E+00 -.587E+00   0.441E-05 0.106E-03 0.138E-04
   -.531E-02 0.271E+02 -.762E+00   0.794E-02 -.271E+02 0.775E+00   -.577E-02 -.696E-01 0.669E-01   0.265E-05 -.167E-04 0.370E-04
   -.101E-01 -.150E+02 0.434E+00   0.144E-01 0.150E+02 -.441E+00   -.743E-02 0.744E-01 -.716E-01   0.367E-05 0.205E-03 0.394E-05
   0.166E-01 0.271E+02 -.116E+01   -.152E-01 -.271E+02 0.115E+01   -.594E-02 -.700E-01 -.707E-01   0.285E-06 -.157E-05 0.576E-04
   0.418E-01 -.153E+02 0.117E+01   -.389E-01 0.152E+02 -.116E+01   -.583E-02 0.654E-01 0.729E-01   -.401E-06 0.196E-03 -.155E-04
   -.420E+01 -.676E+02 0.120E+02   0.368E+01 0.669E+02 -.700E+01   0.486E+00 0.404E+00 -.466E+01   0.396E-04 -.181E-03 -.734E-04
   -.397E+01 0.841E+02 -.166E+02   0.340E+01 -.835E+02 0.116E+02   0.540E+00 -.325E+00 0.457E+01   0.872E-05 -.298E-03 -.119E-03
   -.361E+01 -.741E+02 -.287E+02   0.302E+01 0.736E+02 0.238E+02   0.579E+00 0.886E-01 0.449E+01   0.211E-04 -.194E-03 -.908E-04
   -.279E+01 0.867E+02 0.222E+02   0.222E+01 -.861E+02 -.173E+02   0.549E+00 -.226E+00 -.447E+01   0.314E-04 -.631E-03 -.293E-04
   -.211E+00 0.105E+03 -.477E+01   0.181E+00 -.106E+03 0.505E+01   -.796E-02 0.962E+00 -.753E-01   0.567E-05 -.176E-03 -.545E-04
   -.438E+00 -.900E+02 0.372E+01   0.408E+00 0.907E+02 -.402E+01   -.182E-01 -.951E+00 0.102E+00   0.900E-05 0.446E-04 -.284E-04
   0.577E-01 0.106E+03 -.331E+00   -.831E-01 -.107E+03 0.444E-01   -.271E-01 0.101E+01 0.659E-01   0.944E-05 -.178E-03 -.106E-03
   0.420E+00 -.909E+02 0.158E+01   -.412E+00 0.917E+02 -.130E+01   -.577E-01 -.106E+01 -.437E-01   -.914E-06 0.698E-04 0.635E-04
   -.109E+00 -.552E+02 0.122E+01   0.119E+00 0.548E+02 -.651E+00   -.210E-01 0.811E+00 -.604E+00   0.261E-05 0.252E-03 -.133E-04
   -.700E-01 0.675E+02 -.227E+01   0.791E-01 -.672E+02 0.172E+01   -.187E-01 -.784E+00 0.590E+00   0.403E-05 -.177E-03 -.187E-04
   0.707E-02 -.561E+02 -.538E+01   0.755E-02 0.558E+02 0.483E+01   -.245E-01 0.773E+00 0.586E+00   -.914E-06 0.189E-03 -.623E-04
   0.617E-01 0.678E+02 0.386E+01   -.459E-01 -.674E+02 -.330E+01   -.235E-01 -.781E+00 -.588E+00   0.335E-05 -.161E-03 0.237E-05
   0.236E-02 0.272E+02 -.114E+01   0.128E-02 -.271E+02 0.115E+01   -.661E-02 -.702E-01 0.815E-01   0.356E-05 0.359E-04 0.443E-04
   -.631E-02 -.167E+02 -.180E+01   0.957E-02 0.167E+02 0.178E+01   -.643E-02 0.756E-01 -.699E-01   0.160E-05 0.626E-04 0.444E-04
   0.401E-01 0.271E+02 -.119E+00   -.369E-01 -.271E+02 0.109E+00   -.591E-02 -.571E-01 -.761E-01   0.198E-05 0.309E-04 0.196E-06
   0.161E-01 -.161E+02 -.218E+01   -.154E-01 0.161E+02 0.218E+01   -.499E-02 0.652E-01 0.824E-01   0.124E-07 0.112E-03 0.561E-04
   -.277E+01 -.942E+02 0.874E+01   0.223E+01 0.935E+02 -.373E+01   0.521E+00 0.495E+00 -.463E+01   0.187E-04 0.394E-03 0.208E-03
   -.315E+01 0.973E+02 -.250E+02   0.258E+01 -.965E+02 0.200E+02   0.547E+00 -.475E+00 0.459E+01   -.128E-04 -.380E-03 -.227E-03
   -.270E+01 -.964E+02 -.194E+02   0.213E+01 0.958E+02 0.145E+02   0.557E+00 0.246E+00 0.449E+01   0.172E-04 0.686E-03 0.456E-04
   -.302E+01 0.934E+02 0.906E+01   0.246E+01 -.928E+02 -.415E+01   0.541E+00 -.257E+00 -.449E+01   0.538E-04 -.877E-03 -.246E-03
   -.431E-01 0.111E+03 -.532E+01   0.210E-01 -.112E+03 0.557E+01   -.246E-01 0.976E+00 -.473E-01   -.639E-05 0.348E-04 -.520E-04
   -.214E+00 -.100E+03 -.407E+01   0.185E+00 0.101E+03 0.377E+01   -.212E-01 -.964E+00 0.879E-01   0.395E-05 0.185E-04 -.540E-04
   0.452E+00 0.111E+03 0.258E+01   -.428E+00 -.112E+03 -.285E+01   -.740E-01 0.110E+01 0.357E-01   -.215E-05 0.594E-04 0.476E-05
   -.152E-01 -.963E+02 -.103E+02   -.106E-01 0.971E+02 0.106E+02   -.278E-01 -.100E+01 -.559E-01   0.327E-05 -.462E-05 -.107E-03
   -.706E-01 -.607E+02 0.198E+00   0.805E-01 0.603E+02 0.362E+00   -.198E-01 0.792E+00 -.581E+00   0.247E-06 0.279E-05 -.116E-04
   -.371E-01 0.696E+02 -.446E+01   0.482E-01 -.692E+02 0.390E+01   -.201E-01 -.786E+00 0.591E+00   -.283E-05 0.490E-04 0.353E-05
   0.816E-01 -.614E+02 -.320E+01   -.715E-01 0.610E+02 0.264E+01   -.243E-01 0.805E+00 0.589E+00   -.145E-05 -.111E-04 -.221E-04
   0.274E-01 0.689E+02 0.458E+00   -.777E-02 -.685E+02 0.107E+00   -.270E-01 -.797E+00 -.584E+00   0.791E-07 -.194E-04 0.238E-04
   0.545E-02 0.271E+02 0.151E+01   -.219E-02 -.270E+02 -.149E+01   -.630E-02 -.601E-01 0.638E-01   -.291E-05 -.117E-04 -.783E-04
   0.962E-02 -.171E+02 0.175E+01   -.587E-02 0.171E+02 -.177E+01   -.663E-02 0.720E-01 -.659E-01   -.355E-05 0.556E-04 -.462E-04
   -.369E-01 0.271E+02 0.168E+01   0.395E-01 -.270E+02 -.169E+01   -.590E-02 -.677E-01 -.763E-01   -.112E-05 -.262E-04 -.702E-04
   -.556E-01 -.175E+02 0.583E+00   0.583E-01 0.175E+02 -.573E+00   -.609E-02 0.722E-01 0.717E-01   -.231E-05 0.187E-04 -.294E-04
   -.163E+01 -.836E+02 0.343E+02   0.102E+01 0.828E+02 -.293E+02   0.587E+00 0.536E+00 -.464E+01   -.279E-04 -.151E-03 0.843E-04
   -.207E+01 0.987E+02 -.121E+02   0.146E+01 -.978E+02 0.709E+01   0.556E+00 -.575E+00 0.462E+01   0.320E-04 -.477E-03 0.109E-04
   -.432E+01 -.741E+02 -.132E+01   0.375E+01 0.733E+02 -.365E+01   0.600E+00 0.451E+00 0.450E+01   0.391E-04 0.260E-03 0.598E-04
   -.303E+01 0.101E+03 0.211E+02   0.259E+01 -.997E+02 -.161E+02   0.428E+00 -.702E+00 -.461E+01   0.362E-04 -.184E-02 -.302E-03
   0.102E+00 0.108E+03 0.108E+01   -.135E+00 -.109E+03 -.762E+00   -.999E-02 0.101E+01 -.736E-01   -.936E-05 -.707E-04 0.130E-03
   0.242E-01 -.101E+03 0.886E+01   -.555E-01 0.102E+03 -.919E+01   -.121E-01 -.101E+01 0.868E-01   -.531E-05 0.607E-04 0.862E-04
   -.536E+00 0.106E+03 0.712E+01   0.469E+00 -.107E+03 -.739E+01   0.416E-01 0.104E+01 0.295E-01   -.144E-06 -.155E-03 0.788E-04
   -.704E+00 -.104E+03 -.531E+00   0.648E+00 0.104E+03 0.835E+00   0.338E-01 -.994E+00 -.690E-01   0.119E-05 0.879E-04 0.357E-04
   -.107E-01 -.585E+02 0.633E+01   0.194E-01 0.581E+02 -.575E+01   -.186E-01 0.811E+00 -.604E+00   -.438E-05 0.133E-03 0.617E-04
   -.189E-01 0.697E+02 -.869E+00   0.286E-01 -.693E+02 0.307E+00   -.188E-01 -.773E+00 0.583E+00   -.602E-05 0.415E-04 -.150E-04
   -.218E+00 -.568E+02 0.111E+01   0.235E+00 0.564E+02 -.167E+01   -.261E-01 0.788E+00 0.587E+00   -.246E-05 0.204E-03 0.302E-04
   -.182E+00 0.702E+02 0.326E+01   0.193E+00 -.698E+02 -.269E+01   -.221E-01 -.806E+00 -.600E+00   -.413E-05 0.106E-03 0.154E-04
   0.815E-02 0.271E+02 -.769E+00   -.471E-02 -.270E+02 0.779E+00   -.629E-02 -.712E-01 0.701E-01   -.282E-05 -.193E-04 0.347E-04
   0.131E-01 -.150E+02 0.419E+00   -.108E-01 0.149E+02 -.427E+00   -.586E-02 0.703E-01 -.686E-01   -.311E-05 0.205E-03 0.580E-05
   -.134E-01 0.271E+02 -.116E+01   0.180E-01 -.271E+02 0.116E+01   -.613E-02 -.684E-01 -.699E-01   0.477E-06 -.442E-05 0.592E-04
   -.390E-01 -.153E+02 0.118E+01   0.415E-01 0.152E+02 -.116E+01   -.652E-02 0.694E-01 0.699E-01   0.442E-06 0.192E-03 -.106E-04
   -.327E+00 -.696E+02 0.113E+02   -.255E+00 0.688E+02 -.629E+01   0.552E+00 0.477E+00 -.464E+01   -.250E-04 -.342E-03 -.163E-04
   -.185E+01 0.853E+02 -.168E+02   0.127E+01 -.845E+02 0.118E+02   0.538E+00 -.500E+00 0.460E+01   -.257E-04 -.282E-03 -.962E-04
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 -----------------------------------------------------------------------------------------------
   0.490E+03 0.154E+01 0.506E+01   -.462E-13 0.257E-11 0.000E+00   -.490E+03 -.143E+01 -.498E+01   0.579E-02 -.933E-02 -.239E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.003417     -0.017939      0.080211
      0.00000     12.39458      3.05075        -0.003874      0.037829     -0.087436
      1.93346     10.46111      5.78509        -0.003280     -0.030957     -0.084709
      1.93346     12.39458      1.68358        -0.003605      0.034666      0.080702
     -0.01582     18.26507      4.47362        -0.017587     -0.438523      0.397067
     -0.01019      4.61666      2.98975         0.025116      0.508272     -0.375158
      1.92675     18.24712      5.76643         0.000402     -0.532137     -0.475340
      1.93664      4.61377      1.69534        -0.063687      0.491266      0.497046
     -0.00802      6.51819      4.41401        -0.048921      0.175083      0.165114
     -0.01001     16.34787      3.05788        -0.043543     -0.178177     -0.174011
      1.92694      6.52102      5.78873        -0.069406      0.235774     -0.235456
      1.92499     16.33612      1.67946        -0.070404     -0.226777      0.232055
      0.00000     14.32804      4.41792        -0.009555      0.481086     -0.040899
      0.00000      8.52765      3.05075        -0.007954     -0.426811      0.035538
      1.93346     14.32804      5.78509        -0.010613      0.412657      0.026336
      1.93346      8.52765      1.68358        -0.006315     -0.405868     -0.028299
      0.00000     10.46111      9.88659        -0.003208     -0.029438      0.078994
      0.00000     12.39458      8.51942        -0.003211      0.033016     -0.079002
      1.93346     10.46111     11.25376        -0.004578     -0.034591     -0.077885
      1.93346     12.39458      7.15225        -0.002939      0.033966      0.080965
     -0.01691     18.24765      9.92607        -0.032653     -0.299271      0.378107
     -0.01386      4.61591      8.47762        -0.024647      0.327929     -0.385231
      1.91818     18.24587     11.22542        -0.007264     -0.388287     -0.411184
      1.92233      4.61218      7.17803        -0.016947      0.362305      0.437177
     -0.00903      6.51961      9.88273        -0.037739      0.217868      0.202100
     -0.00934     16.33915      8.52331        -0.048267     -0.226454     -0.197651
      1.92520      6.52021     11.25687        -0.052527      0.235512     -0.221662
      1.92591     16.33318      7.14913        -0.050700     -0.243921      0.229531
      0.00000     14.32804      9.88659        -0.010573      0.437179     -0.036182
      0.00000      8.52765      8.51942        -0.009683     -0.423912      0.038528
      1.93346     14.32804     11.25376        -0.009914      0.413123      0.032660
      1.93346      8.52765      7.15225        -0.007701     -0.408780     -0.026364
      0.00000     10.46111     15.35526        -0.003036     -0.030992      0.090538
      0.00000     12.39458     13.98809        -0.003240      0.035183     -0.084921
      1.93346     10.46111      0.31642        -0.002818     -0.023275     -0.087351
      1.93346     12.39458     12.62092        -0.004345      0.031450      0.087162
     -0.01633     18.24546     15.39019        -0.021508     -0.278206      0.383291
     -0.01446      4.61566     13.95104        -0.016421      0.262395     -0.381862
      1.91809     18.24554      0.28531        -0.015100     -0.338583     -0.415645
      1.92033      4.61199     12.65016        -0.024681      0.340043      0.419402
     -0.00789      6.51964     15.35201        -0.046883      0.232084      0.206708
     -0.00926     16.33644     13.99206        -0.050272     -0.234942     -0.218570
      1.92785      6.52434      0.31617        -0.050250      0.252160     -0.228658
      1.92443     16.33431     12.61710        -0.053672     -0.227440      0.217852
      0.00000     14.32804     15.35526        -0.009954      0.424565     -0.021171
      0.00000      8.52765     13.98809        -0.009090     -0.417282      0.027345
      1.93346     14.32804      0.31642        -0.014313      0.428439      0.024226
      1.93346      8.52765     12.62092        -0.007508     -0.422341     -0.019303
      3.86693     10.46111      4.41792        -0.003113     -0.019367      0.082104
      3.86693     12.39458      3.05075        -0.002956      0.033129     -0.083923
      5.80039     10.46111      5.78509        -0.003340     -0.030686     -0.086773
      5.80039     12.39458      1.68358        -0.003440      0.034267      0.081502
      3.84881     18.24372      4.44514        -0.022319     -0.290015      0.435642
      3.85356      4.61823      3.02166        -0.047243      0.276080     -0.411028
      5.77018     18.24494      5.76577         0.033461     -0.306906     -0.469870
      5.77708      4.62456      1.70832        -0.017624      0.301120      0.395594
      3.85757      6.52179      4.41459        -0.042470      0.258516      0.242576
      3.85797     16.33610      3.05420        -0.043459     -0.246987     -0.236756
      5.79003      6.51969      5.78790        -0.025407      0.246395     -0.240509
      5.78997     16.33531      1.67882        -0.021977     -0.223580      0.234886
      3.86693     14.32804      4.41792        -0.010029      0.435127     -0.030987
      3.86693      8.52765      3.05075        -0.009160     -0.410731      0.020814
      5.80039     14.32804      5.78509        -0.008697      0.413151      0.020485
      5.80039      8.52765      1.68358        -0.011019     -0.411930     -0.031654
      3.86693     10.46111      9.88659        -0.002929     -0.030847      0.079625
      3.86693     12.39458      8.51942        -0.003577      0.031421     -0.077264
      5.80039     10.46111     11.25376        -0.001654     -0.034873     -0.078446
      5.80039     12.39458      7.15225        -0.004023      0.034168      0.084796
      3.84907     18.24303      9.91900        -0.029099     -0.260848      0.379301
      3.85234      4.61622      8.48503        -0.043535      0.253844     -0.390541
      5.77941     18.24456     11.22534        -0.001719     -0.328755     -0.415241
      5.78314      4.61410      7.18075        -0.009322      0.309693      0.411186
      3.85762      6.52100      9.88274        -0.036837      0.236133      0.217670
      3.85649     16.33427      8.52389        -0.039672     -0.244901     -0.203047
      5.79082      6.51989     11.25675        -0.041782      0.238602     -0.223489
      5.78965     16.33298      7.15002        -0.045749     -0.243441      0.242330
      3.86693     14.32804      9.88659        -0.009105      0.417545     -0.022599
      3.86693      8.52765      8.51942        -0.009343     -0.417478      0.034136
      5.80039     14.32804     11.25376        -0.009733      0.411931      0.031099
      5.80039      8.52765      7.15225        -0.007037     -0.415530     -0.029867
      3.86693     10.46111     15.35526        -0.003416     -0.030849      0.089967
      3.86693     12.39458     13.98809        -0.003607      0.033642     -0.083995
      5.80039     10.46111      0.31642        -0.003644     -0.022936     -0.088581
      5.80039     12.39458     12.62092        -0.002617      0.031915      0.088355
      3.85023     18.24241     15.38695        -0.022925     -0.249178      0.384271
      3.85191      4.61607     13.95456        -0.024487      0.229913     -0.390750
      5.78188     18.24515      0.28536        -0.011783     -0.311911     -0.419243
      5.78428      4.61320     12.65176        -0.025020      0.305146      0.403788
      3.85741      6.52345     15.34862        -0.041793      0.239793      0.200688
      3.85730     16.33418     13.99177        -0.046849     -0.241170     -0.222136
      5.78818      6.52338      0.31445        -0.042878      0.266928     -0.230716
      5.79046     16.33406     12.61749        -0.046334     -0.229089      0.222312
      3.86693     14.32804     15.35526        -0.009361      0.418489     -0.016356
      3.86693      8.52765     13.98809        -0.007142     -0.398574      0.005618
      5.80039     14.32804      0.31642        -0.005235      0.424208      0.019380
      5.80039      8.52765     12.62092        -0.009766     -0.422898     -0.020046
      6.87215     24.99067      8.67020         0.504591     -0.040975      0.227465
     -0.05792      2.97140      3.37173        -0.879718     -0.696245     -0.258211
      1.91426      2.98071      1.27256        -0.614351     -0.468781     -0.052027
     -0.04715      2.97160      8.88756         0.147650     -0.001737      0.421338
      1.89346      2.97382      6.76183        -0.142074     -0.155207     -0.316784
     -0.04449      2.96982     14.36371         0.372363      0.178024      0.534500
      1.89084      2.97150     12.23627        -0.023919     -0.071369     -0.358654
      3.82445      2.97268      3.43253         0.344313      0.154163      0.514270
      5.73908      2.97543      1.29704         0.051260     -0.074636     -0.284438
      3.82483      2.97139      8.90044         0.440172      0.221496      0.553060
      5.75081      2.97124      6.76953         0.059311     -0.039044     -0.381147
      3.82534      2.97007     14.37001         0.501761      0.275965      0.589540
      5.75260      2.97047     12.23904         0.075676     -0.011618     -0.394057
     -0.03162     19.92527      4.11569        -0.245013      0.165160     -0.183699
      1.91154     19.87565      6.19445        -0.564731      0.472154      0.107674
     -0.03652     19.89584      9.52478         0.221549     -0.118453     -0.459740
      1.89178     19.88191     11.64475        -0.126299      0.153070      0.331854
     -0.03832     19.89288     14.98154         0.384693     -0.206875     -0.537780
      1.88847     19.88493      0.70292        -0.004486      0.058911      0.377512
      3.82699     19.88940      4.03520         0.384313     -0.198486     -0.551988
      5.72003     19.88558      6.19286         0.295936     -0.081140      0.454683
      3.82892     19.88845      9.50793         0.437078     -0.234311     -0.547728
      5.74488     19.88462     11.64313         0.098244      0.001588      0.411927
      3.82776     19.88876     14.97434         0.512776     -0.277833     -0.596955
      5.75041     19.88609      0.70034         0.113362     -0.008822      0.417746
      6.87901      2.58181      2.86711         0.975783      0.426860      0.732657
      1.11744      2.57324      1.72732         0.622245      0.241362     -0.479725
      6.89741      2.56298      8.47094        -0.047211     -0.067467      0.105299
      1.10361      2.56104      7.19008         0.193059      0.046012     -0.238127
      6.89992      2.55931     13.96544        -0.273997     -0.181272     -0.007813
      1.10053      2.55975     12.65682         0.085311     -0.002285     -0.182275
      3.03594      2.55882      3.03567        -0.245748     -0.164409      0.014623
      4.95137      2.56355      1.72333         0.064724      0.030132     -0.177916
      3.03523      2.55514      8.51396        -0.335067     -0.215282     -0.027439
      4.96128      2.55960      7.18763         0.017795     -0.025053     -0.150038
      3.03487      2.55629     13.98662        -0.400111     -0.243554     -0.060748
      4.96322      2.55902     12.65586        -0.001726     -0.037078     -0.138410
      6.91185     20.31613      4.57354         0.272983     -0.075760     -0.311443
      1.11619     20.28655      5.74123         0.598655     -0.211504      0.458180
      6.90705     20.30701      9.92934        -0.144716      0.125653     -0.060028
      1.10351     20.29614     11.21532         0.181792     -0.031223      0.225168
      6.90497     20.30470     15.37405        -0.304595      0.196681      0.011208
      1.09998     20.29531      0.27888         0.061837      0.019387      0.162771
      3.03955     20.30315      4.43054        -0.305967      0.208943      0.013598
      4.94605     20.29315      5.75464        -0.192427      0.135131      0.048525
      3.03784     20.30689      9.88860        -0.340667      0.224340      0.018074
      4.95912     20.29589     11.22016        -0.025180      0.055658      0.127731
      3.03686     20.30291     15.35472        -0.422890      0.258487      0.062853
      4.96246     20.29642      0.28238        -0.040772      0.064877      0.116028
      6.43647     27.08251     10.47894        -0.014173     -0.336521      0.212096
      5.85079     26.25716     11.95515         0.070770     -0.156154     -0.231164
      7.56420     26.04627     11.42668        -0.406931      0.116434     -0.024059
      7.39846     23.67904     11.35013        -0.450658     -0.059297     -0.038189
      5.66770     23.66832     11.86748         0.118149      0.167010     -0.249188
      6.14402     22.87804     10.33222         0.030947      0.338185      0.252973
      6.26240     27.18267      7.14368        -0.127317     -0.275353     -0.260592
      6.96678     26.19906      5.81232        -0.374444      0.144571      0.155816
      5.19827     26.57375      5.83605         0.168154     -0.267821      0.253544
      5.01006     23.82422      5.75738         0.208516      0.228452      0.277716
      6.81479     23.94637      5.75558        -0.428416     -0.104450      0.168056
      5.96702     22.99875      7.03177        -0.091100      0.305513     -0.254042
      0.08739     26.15000      8.63127        -0.044512      0.053634      0.032922
      7.63806     23.70826      8.55868        -0.026426     -0.052630      0.028392
      6.12406     24.99406     10.24391         0.149185      0.086782      0.030177
      5.87226     25.10230      7.27750        -0.110812      0.095836     -0.616121
      6.50204     26.13693     11.06169         0.268935      0.676643      0.248689
      6.33507     23.76375     10.98113         0.185533     -0.858517      0.283499
      6.06806     26.30929      6.48194         0.210653      0.648852     -0.194050
      5.90256     23.92665      6.42008         0.159432     -0.741419     -0.316598
 -----------------------------------------------------------------------------------
    total drift:                                0.011779      0.108672      0.077637


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -891.7603302661 eV

  energy  without entropy=     -891.8006628020  energy(sigma->0) =     -891.77377444
 
 d Force = 0.1074783E+01[-0.325E+00, 0.247E+01]  d Energy = 0.1058269E+01 0.165E-01
 d Force =-0.3259637E+03[-0.333E+03,-0.319E+03]  d Ewald  =-0.3260402E+03 0.765E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -1.058269  1 .order   -1.074783   -2.474505    0.324939
  (g-gl).g = 0.257E+01      g.g   = 0.318E+01  gl.gl    = 0.572E+01
 g(Force)  = 0.318E+01   g(Stress)= 0.000E+00 ortho     = 0.342E-03
 gamma     =   0.44923
 trial     =   0.77841
 opt step  =   0.68516  (harmonic =   0.68806) maximal distance =0.04064031
 next E    =  -891.779823   (d E  =  -1.07776)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2902973E-02  (-0.7731099E+00)
 number of electron     595.9999667 magnetization 
 augmentation part       -4.9346247 magnetization 

  free energy =  -0.891757417495E+03  energy without entropy=  -0.891796539919E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2495357E-01  (-0.2750253E-01)
 number of electron     595.9999667 magnetization 
 augmentation part       -4.9505560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7703
  0.7703

  free energy =  -0.891782371061E+03  energy without entropy=  -0.891825059183E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1504711E-02  (-0.8767764E-03)
 number of electron     595.9999667 magnetization 
 augmentation part       -4.9501558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6863
  0.6863  0.6863

  free energy =  -0.891780866349E+03  energy without entropy=  -0.891819827411E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.8648142E-03  (-0.3083957E-03)
 number of electron     595.9999667 magnetization 
 augmentation part       -4.9454409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9695
  1.4302  1.0981  0.3801

  free energy =  -0.891780001535E+03  energy without entropy=  -0.891821177296E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.3815943E-03  (-0.4599057E-03)
 number of electron     595.9999667 magnetization 
 augmentation part       -4.9457547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9463
  1.9025  1.0392  0.4896  0.3538

  free energy =  -0.891779619941E+03  energy without entropy=  -0.891819860347E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1540286E-03  (-0.3786962E-03)
 number of electron     595.9999667 magnetization 
 augmentation part       -4.9487306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9641
  2.1578  0.9576  0.9576  0.4236  0.3243

  free energy =  -0.891779465912E+03  energy without entropy=  -0.891819532108E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3176612E-04  (-0.3069672E-04)
 number of electron     595.9999667 magnetization 
 augmentation part       -4.9486687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0418
  2.2997  1.1790  1.1790  0.8513  0.4083  0.3333

  free energy =  -0.891779497678E+03  energy without entropy=  -0.891819757129E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.7146627E-05  (-0.8734753E-05)
 number of electron     595.9999667 magnetization 
 augmentation part       -4.9486687 magnetization 

  free energy =  -0.891779504825E+03  energy without entropy=  -0.891819715167E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6889       2 -87.6896       3 -87.6875       4 -87.6877       5 -87.6658
       6 -87.6263       7 -87.6056       8 -87.6208       9 -87.5424      10 -87.5573
      11 -87.5331      12 -87.5358      13 -87.6965      14 -87.6913      15 -87.6894
      16 -87.6939      17 -87.6857      18 -87.6859      19 -87.6854      20 -87.6857
      21 -87.6406      22 -87.6374      23 -87.6205      24 -87.6302      25 -87.5361
      26 -87.5391      27 -87.5345      28 -87.5263      29 -87.6909      30 -87.6913
      31 -87.6886      32 -87.6930      33 -87.6869      34 -87.6863      35 -87.6867
      36 -87.6854      37 -87.6500      38 -87.6460      39 -87.6356      40 -87.6370
      41 -87.5403      42 -87.5373      43 -87.5294      44 -87.5305      45 -87.6919
      46 -87.6918      47 -87.6929      48 -87.6907      49 -87.6890      50 -87.6888
      51 -87.6883      52 -87.6879      53 -87.6410      54 -87.6500      55 -87.6497
      56 -87.6529      57 -87.5358      58 -87.5362      59 -87.5354      60 -87.5344
      61 -87.6944      62 -87.6946      63 -87.6929      64 -87.6960      65 -87.6860
      66 -87.6857      67 -87.6855      68 -87.6869      69 -87.6368      70 -87.6398
      71 -87.6335      72 -87.6373      73 -87.5331      74 -87.5293      75 -87.5354
      76 -87.5371      77 -87.6879      78 -87.6914      79 -87.6892      80 -87.6941
      81 -87.6867      82 -87.6868      83 -87.6873      84 -87.6856      85 -87.6459
      86 -87.6478      87 -87.6394      88 -87.6413      89 -87.5276      90 -87.5333
      91 -87.5365      92 -87.5336      93 -87.6922      94 -87.6863      95 -87.6923
      96 -87.6907      97 -86.5178      98 -74.5360      99 -74.5665     100 -74.5736
     101 -74.5545     102 -74.5851     103 -74.5533     104 -74.6064     105 -74.6597
     106 -74.5807     107 -74.5708     108 -74.5894     109 -74.5614     110 -74.6026
     111 -74.5151     112 -74.5765     113 -74.5280     114 -74.5911     115 -74.5533
     116 -74.5922     117 -74.6008     118 -74.5730     119 -74.5541     120 -74.5900
     121 -74.5576     122 -38.0227     123 -38.2321     124 -38.4693     125 -38.3813
     126 -38.5567     127 -38.4178     128 -38.5916     129 -38.4884     130 -38.5795
     131 -38.4447     132 -38.6060     133 -38.4479     134 -38.3564     135 -38.1827
     136 -38.5105     137 -38.3507     138 -38.5728     139 -38.4229     140 -38.5904
     141 -38.5199     142 -38.5662     143 -38.4382     144 -38.6168     145 -38.4572
     146 -35.1224     147 -34.9990     148 -34.8164     149 -34.8411     150 -35.0089
     151 -35.2147     152 -35.1492     153 -34.8370     154 -34.9441     155 -34.9552
     156 -34.8310     157 -35.1014     158 -33.6864     159 -33.6748     160 -66.2119
     161 -66.2138     162 -52.3797     163 -52.4341     164 -52.3880     165 -52.3876
 
 
 
 E-fermi :   1.6672     XC(G=0):  -6.8680     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.2483      2.00000
      2     -19.2442      2.00000
      3     -19.2407      2.00000
      4     -19.2337      2.00000
      5     -19.2294      2.00000
      6     -19.2227      2.00000
      7     -18.9041      2.00000
      8     -18.8977      2.00000
      9     -18.8763      2.00000
     10     -18.8742      2.00000
     11     -18.8723      2.00000
     12     -18.8558      2.00000
     13     -18.8366      2.00000
     14     -18.8326      2.00000
     15     -18.8311      2.00000
     16     -18.8248      2.00000
     17     -18.8157      2.00000
     18     -18.7952      2.00000
     19     -18.5525      2.00000
     20     -18.5469      2.00000
     21     -18.5292      2.00000
     22     -18.5235      2.00000
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    220      -1.7224      2.00000
    221      -1.6484      2.00000
    222      -1.6345      2.00000
    223      -1.5480      2.00000
    224      -1.5308      2.00000
    225      -1.5280      2.00000
    226      -1.5251      2.00000
    227      -1.5211      2.00000
    228      -1.5200      2.00000
    229      -1.3628      2.00000
    230      -1.3580      2.00000
    231      -1.3350      2.00000
    232      -1.3349      2.00000
    233      -1.3315      2.00000
    234      -1.3285      2.00000
    235      -1.3095      2.00000
    236      -1.1545      2.00000
    237      -1.1509      2.00000
    238      -1.0668      2.00000
    239      -1.0657      2.00000
    240      -1.0599      2.00000
    241      -1.0580      2.00000
    242      -0.9988      2.00000
    243      -0.9931      2.00000
    244      -0.9877      2.00000
    245      -0.9873      2.00000
    246      -0.8996      2.00000
    247      -0.8950      2.00000
    248      -0.8866      2.00000
    249      -0.8814      2.00000
    250      -0.8777      2.00000
    251      -0.8168      2.00000
    252      -0.8101      2.00000
    253      -0.5476      2.00000
    254      -0.5469      2.00000
    255      -0.5464      2.00000
    256      -0.5449      2.00000
    257      -0.5022      2.00000
    258      -0.5017      2.00000
    259      -0.5005      2.00000
    260      -0.4986      2.00000
    261      -0.4295      2.00000
    262      -0.4276      2.00000
    263      -0.4238      2.00000
    264      -0.4222      2.00000
    265      -0.4159      2.00000
    266      -0.4028      2.00000
    267      -0.2877      2.00000
    268      -0.2840      2.00000
    269      -0.0916      2.00000
    270      -0.0900      2.00000
    271      -0.0833      2.00000
    272      -0.0776      2.00000
    273      -0.0109      2.00000
    274       0.0012      2.00000
    275       0.0863      2.00000
    276       0.0882      2.00000
    277       0.0950      2.00000
    278       0.0995      2.00000
    279       0.2009      2.00000
    280       0.2072      2.00000
    281       0.2115      2.00000
    282       0.2179      2.00000
    283       0.3805      2.00000
    284       0.3844      2.00000
    285       0.3877      2.00000
    286       0.3904      2.00000
    287       0.5502      2.00000
    288       0.5538      2.00000
    289       0.6431      2.00000
    290       0.6442      2.00000
    291       0.6467      2.00000
    292       0.6501      2.00000
    293       0.7875      2.00000
    294       0.7907      2.00000
    295       0.7934      2.00000
    296       0.7973      2.00000
    297       1.4600      2.05695
    298       1.5030      1.99056
    299       2.5155     -0.00000
    300       2.5193     -0.00000
    301       2.8337     -0.00000
    302       2.8353     -0.00000
    303       3.0922     -0.00000
    304       3.0945     -0.00000
    305       3.1796     -0.00000
    306       3.1825     -0.00000
    307       3.1854     -0.00000
    308       3.1870     -0.00000
    309       3.1903     -0.00000
    310       3.1914     -0.00000
    311       3.4529     -0.00000
    312       3.4538     -0.00000
    313       3.4553     -0.00000
    314       3.4557     -0.00000
    315       3.5057     -0.00000
    316       3.5089     -0.00000
    317       3.5104     -0.00000
    318       3.5130     -0.00000
    319       3.5859     -0.00000
    320       3.5869     -0.00000
    321       3.5872     -0.00000
    322       3.5889     -0.00000
    323       3.6445     -0.00000
    324       3.6468     -0.00000
    325       3.8424     -0.00000
    326       3.8437     -0.00000
    327       3.8493     -0.00000
    328       3.8520     -0.00000
    329       4.1363     -0.00000
    330       4.1392     -0.00000
    331       4.1409     -0.00000
    332       4.1448     -0.00000
    333       4.2094     -0.00000
    334       4.2166     -0.00000
    335       4.2511     -0.00000
    336       4.2519     -0.00000
    337       4.3149     -0.00000
    338       4.3241     -0.00000
    339       4.3476     -0.00000
    340       4.3504     -0.00000
    341       4.3530     -0.00000
    342       4.3539     -0.00000
    343       4.3560     -0.00000
    344       4.3576     -0.00000
    345       4.4951     -0.00000
    346       4.4971     -0.00000
    347       4.4981     -0.00000
    348       4.4989     -0.00000
    349       4.6636     -0.00000
    350       4.6652     -0.00000
    351       4.7477     -0.00000
    352       4.7503     -0.00000
    353       4.7506     -0.00000
    354       4.7520     -0.00000
    355       4.8884     -0.00000
    356       4.8953     -0.00000
    357       4.9684     -0.00000
    358       4.9721     -0.00000
    359       5.0011     -0.00000
    360       5.0022     -0.00000
    361       5.0027     -0.00000
    362       5.0040     -0.00000
    363       5.0272     -0.00000
    364       5.0281     -0.00000
    365       5.0748     -0.00000
    366       5.0827     -0.00000
    367       5.0848     -0.00000
    368       5.0856     -0.00000
    369       5.1435     -0.00000
    370       5.1475     -0.00000
    371       5.1482     -0.00000
    372       5.1501     -0.00000
    373       5.3146     -0.00000
    374       5.3220     -0.00000
    375       5.3392     -0.00000
    376       5.3412     -0.00000
    377       5.3428     -0.00000
    378       5.3469     -0.00000
    379       5.4528     -0.00000
    380       5.4543     -0.00000
    381       5.4572     -0.00000
    382       5.4586     -0.00000
    383       5.6742     -0.00000
    384       5.6748     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.936  26.422  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.422  36.873  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.935   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.935  -0.000
 -0.000  -0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.935
 -0.000  -0.000   7.935   0.000  -0.000  14.804   0.000  -0.000
 -0.000  -0.000   0.000   7.935  -0.000   0.000  14.804  -0.000
 -0.000  -0.000  -0.000  -0.000   7.935  -0.000  -0.000  14.803
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.003  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.882  -0.000  -0.002   0.000   0.000  -0.000  -0.000
  0.003  -0.000   2.892  -0.001  -0.000  -0.648   0.000   0.000
 -0.002  -0.002  -0.001   2.893   0.000   0.000  -0.647  -0.000
 -0.000   0.000  -0.000   0.000   2.936   0.000  -0.000  -0.653
 -0.001   0.000  -0.648   0.000   0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.647  -0.000  -0.000   0.153   0.000
 -0.000  -0.000   0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   18626.26504-25596.21421 15936.66535    60.97800     3.15043   127.84816
  Hartree 25451.16947-18345.35821 23719.78434    39.10219    -3.56138    84.73748
  E(xc)   -2174.31416 -2170.79268 -2175.53423     0.07212    -0.00509     0.13375
  Local  -51491.15107 36660.90150-47238.53769   -98.21035     0.59428  -208.31176
  n-local  2998.97185  3018.61990  2940.46453     0.91095     0.30565     1.38628
  augment  -405.71058  -401.73671  -381.70928    -0.09740    -0.01055    -0.21427
  Kinetic  6746.22738  6511.20466  6939.48640    -3.32831    -0.58006    -5.06835
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       13.8089281    -61.0247385      2.9704366     -0.5728112     -0.1067338      0.5112914
  in kB        6.1251762    -27.0685222      1.3175858     -0.2540798     -0.0473435      0.2267917
  external PRESSURE =      -6.5419201 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.178E-02 0.271E+02 0.151E+01   0.517E-02 -.271E+02 -.149E+01   -.668E-02 -.527E-01 0.660E-01   -.846E-06 -.197E-03 0.171E-03
   -.630E-02 -.172E+02 0.175E+01   0.907E-02 0.172E+02 -.177E+01   -.649E-02 0.871E-01 -.669E-01   0.286E-06 0.292E-03 0.796E-04
   0.385E-01 0.271E+02 0.169E+01   -.355E-01 -.270E+02 -.169E+01   -.611E-02 -.717E-01 -.793E-01   0.354E-05 -.162E-03 0.983E-04
   0.558E-01 -.175E+02 0.579E+00   -.532E-01 0.175E+02 -.573E+00   -.605E-02 0.737E-01 0.741E-01   0.392E-05 0.393E-03 0.100E-03
   -.245E+01 -.841E+02 0.381E+02   0.204E+01 0.833E+02 -.328E+02   0.392E+00 0.494E+00 -.498E+01   -.111E-03 -.503E-02 0.112E-02
   -.467E+01 0.972E+02 -.132E+02   0.414E+01 -.968E+02 0.826E+01   0.551E+00 -.204E-01 0.467E+01   0.872E-04 0.561E-02 -.133E-02
   -.205E+01 -.759E+02 -.221E+01   0.148E+01 0.756E+02 -.258E+01   0.579E+00 -.179E-01 0.445E+01   -.394E-04 -.480E-02 -.110E-02
   -.200E+01 0.101E+03 0.197E+02   0.145E+01 -.100E+03 -.149E+02   0.486E+00 -.245E+00 -.444E+01   0.948E-04 0.606E-02 0.105E-02
   -.196E+00 0.110E+03 0.112E+01   0.175E+00 -.111E+03 -.828E+00   -.270E-01 0.816E+00 -.136E+00   0.405E-05 0.211E-02 -.307E-03
   -.136E+00 -.103E+03 0.833E+01   0.976E-01 0.104E+03 -.875E+01   -.543E-02 -.734E+00 0.258E+00   -.157E-04 -.233E-02 -.287E-03
   0.393E+00 0.107E+03 0.711E+01   -.411E+00 -.108E+03 -.738E+01   -.489E-01 0.101E+01 0.460E-01   0.758E-05 0.226E-02 -.125E-03
   0.538E+00 -.104E+03 -.625E+00   -.546E+00 0.105E+03 0.907E+00   -.596E-01 -.985E+00 -.598E-01   0.407E-05 -.222E-02 -.234E-03
   -.751E-01 -.590E+02 0.659E+01   0.879E-01 0.586E+02 -.599E+01   -.220E-01 0.869E+00 -.639E+00   -.891E-05 -.140E-05 -.110E-03
   -.546E-01 0.699E+02 -.916E+00   0.696E-01 -.696E+02 0.380E+00   -.224E-01 -.761E+00 0.573E+00   -.996E-06 -.304E-03 -.258E-04
   0.134E+00 -.568E+02 0.111E+01   -.127E+00 0.565E+02 -.165E+01   -.170E-01 0.766E+00 0.570E+00   0.503E-05 -.202E-03 -.229E-03
   0.104E+00 0.702E+02 0.319E+01   -.915E-01 -.698E+02 -.264E+01   -.184E-01 -.782E+00 -.582E+00   0.957E-05 -.453E-03 0.913E-04
   -.540E-02 0.271E+02 -.765E+00   0.797E-02 -.271E+02 0.776E+00   -.562E-02 -.705E-01 0.675E-01   -.364E-05 -.164E-03 -.983E-04
   -.105E-01 -.150E+02 0.434E+00   0.147E-01 0.150E+02 -.439E+00   -.725E-02 0.751E-01 -.722E-01   -.596E-05 -.671E-04 -.652E-04
   0.159E-01 0.271E+02 -.116E+01   -.146E-01 -.271E+02 0.115E+01   -.573E-02 -.707E-01 -.714E-01   0.161E-06 -.195E-03 -.183E-03
   0.407E-01 -.153E+02 0.117E+01   -.379E-01 0.152E+02 -.116E+01   -.565E-02 0.665E-01 0.734E-01   -.217E-05 -.457E-04 0.308E-04
   -.408E+01 -.680E+02 0.125E+02   0.356E+01 0.673E+02 -.745E+01   0.481E+00 0.538E+00 -.477E+01   -.148E-03 -.340E-02 0.142E-02
   -.383E+01 0.845E+02 -.170E+02   0.327E+01 -.838E+02 0.121E+02   0.534E+00 -.458E+00 0.468E+01   0.246E-04 0.504E-02 -.964E-03
   -.346E+01 -.746E+02 -.291E+02   0.289E+01 0.740E+02 0.242E+02   0.563E+00 0.257E+00 0.460E+01   -.749E-04 -.377E-02 -.916E-03
   -.265E+01 0.871E+02 0.226E+02   0.210E+01 -.865E+02 -.177E+02   0.535E+00 -.372E+00 -.458E+01   0.218E-04 0.538E-02 0.111E-02
   -.207E+00 0.105E+03 -.482E+01   0.178E+00 -.106E+03 0.510E+01   -.963E-02 0.934E+00 -.784E-01   -.649E-05 0.225E-02 0.257E-04
   -.441E+00 -.903E+02 0.377E+01   0.412E+00 0.910E+02 -.406E+01   -.151E-01 -.922E+00 0.109E+00   -.489E-04 -.207E-02 0.165E-03
   0.541E-01 0.106E+03 -.267E+00   -.786E-01 -.107E+03 -.111E-01   -.269E-01 0.979E+00 0.679E-01   0.354E-05 0.213E-02 0.280E-03
   0.412E+00 -.911E+02 0.150E+01   -.404E+00 0.919E+02 -.123E+01   -.561E-01 -.104E+01 -.424E-01   -.371E-04 -.227E-02 -.191E-03
   -.107E+00 -.552E+02 0.121E+01   0.118E+00 0.548E+02 -.645E+00   -.206E-01 0.806E+00 -.599E+00   -.905E-05 -.232E-03 0.976E-04
   -.677E-01 0.675E+02 -.226E+01   0.769E-01 -.672E+02 0.172E+01   -.184E-01 -.779E+00 0.584E+00   -.455E-05 0.131E-03 -.833E-04
   0.802E-02 -.561E+02 -.537E+01   0.663E-02 0.558E+02 0.482E+01   -.241E-01 0.768E+00 0.581E+00   -.111E-04 -.732E-04 0.570E-04
   0.604E-01 0.678E+02 0.385E+01   -.447E-01 -.674E+02 -.329E+01   -.230E-01 -.776E+00 -.583E+00   0.379E-05 0.912E-04 0.484E-04
   0.202E-02 0.272E+02 -.114E+01   0.154E-02 -.271E+02 0.114E+01   -.645E-02 -.709E-01 0.822E-01   -.187E-05 -.272E-03 -.417E-04
   -.649E-02 -.167E+02 -.179E+01   0.971E-02 0.167E+02 0.178E+01   -.628E-02 0.764E-01 -.708E-01   -.393E-05 0.305E-03 -.642E-04
   0.391E-01 0.271E+02 -.115E+00   -.361E-01 -.271E+02 0.106E+00   -.577E-02 -.581E-01 -.768E-01   0.160E-05 -.261E-03 0.379E-04
   0.156E-01 -.161E+02 -.218E+01   -.149E-01 0.161E+02 0.218E+01   -.487E-02 0.663E-01 0.827E-01   -.988E-06 0.157E-03 -.677E-04
   -.264E+01 -.946E+02 0.922E+01   0.210E+01 0.938E+02 -.421E+01   0.515E+00 0.625E+00 -.473E+01   -.126E-04 -.535E-02 0.832E-03
   -.300E+01 0.975E+02 -.254E+02   0.245E+01 -.968E+02 0.205E+02   0.539E+00 -.595E+00 0.469E+01   0.562E-05 0.525E-02 -.901E-03
   -.256E+01 -.968E+02 -.199E+02   0.199E+01 0.962E+02 0.150E+02   0.546E+00 0.399E+00 0.460E+01   0.370E-04 -.577E-02 -.138E-02
   -.289E+01 0.937E+02 0.953E+01   0.233E+01 -.931E+02 -.463E+01   0.527E+00 -.407E+00 -.460E+01   0.185E-04 0.521E-02 0.141E-02
   -.430E-01 0.112E+03 -.537E+01   0.209E-01 -.112E+03 0.561E+01   -.260E-01 0.949E+00 -.520E-01   -.232E-04 0.178E-02 0.755E-04
   -.217E+00 -.100E+03 -.401E+01   0.189E+00 0.101E+03 0.372E+01   -.183E-01 -.937E+00 0.914E-01   -.268E-04 -.194E-02 0.238E-03
   0.452E+00 0.111E+03 0.266E+01   -.427E+00 -.112E+03 -.291E+01   -.718E-01 0.108E+01 0.326E-01   0.159E-04 0.174E-02 0.105E-03
   -.159E-01 -.965E+02 -.104E+02   -.890E-02 0.973E+02 0.106E+02   -.288E-01 -.978E+00 -.598E-01   -.824E-05 -.189E-02 0.241E-03
   -.695E-01 -.607E+02 0.193E+00   0.791E-01 0.603E+02 0.360E+00   -.193E-01 0.787E+00 -.575E+00   -.919E-06 0.353E-03 0.159E-03
   -.350E-01 0.696E+02 -.445E+01   0.464E-01 -.692E+02 0.389E+01   -.198E-01 -.781E+00 0.585E+00   0.818E-06 -.359E-03 -.396E-04
   0.805E-01 -.613E+02 -.319E+01   -.701E-01 0.610E+02 0.263E+01   -.239E-01 0.799E+00 0.583E+00   0.485E-05 0.372E-03 -.230E-04
   0.272E-01 0.689E+02 0.446E+00   -.773E-02 -.685E+02 0.114E+00   -.266E-01 -.791E+00 -.579E+00   0.286E-05 -.180E-03 0.468E-04
   0.546E-02 0.271E+02 0.151E+01   -.232E-02 -.270E+02 -.149E+01   -.609E-02 -.605E-01 0.649E-01   0.444E-05 -.196E-03 0.171E-03
   0.978E-02 -.171E+02 0.175E+01   -.616E-02 0.171E+02 -.177E+01   -.644E-02 0.729E-01 -.667E-01   0.276E-06 0.287E-03 0.802E-04
   -.355E-01 0.271E+02 0.168E+01   0.381E-01 -.270E+02 -.169E+01   -.576E-02 -.686E-01 -.766E-01   -.924E-06 -.164E-03 0.103E-03
   -.536E-01 -.175E+02 0.583E+00   0.563E-01 0.175E+02 -.574E+00   -.593E-02 0.730E-01 0.722E-01   -.168E-05 0.391E-03 0.962E-04
   -.145E+01 -.839E+02 0.348E+02   0.852E+00 0.831E+02 -.297E+02   0.573E+00 0.671E+00 -.475E+01   0.166E-03 -.545E-02 0.110E-02
   -.193E+01 0.990E+02 -.126E+02   0.134E+01 -.981E+02 0.758E+01   0.552E+00 -.691E+00 0.473E+01   0.741E-04 0.588E-02 -.147E-02
   -.417E+01 -.744E+02 -.176E+01   0.360E+01 0.737E+02 -.321E+01   0.593E+00 0.582E+00 0.461E+01   0.179E-03 -.460E-02 -.100E-02
   -.296E+01 0.101E+03 0.215E+02   0.251E+01 -.100E+03 -.165E+02   0.421E+00 -.799E+00 -.471E+01   -.245E-04 0.619E-02 0.985E-03
   0.996E-01 0.109E+03 0.102E+01   -.130E+00 -.109E+03 -.717E+00   -.125E-01 0.981E+00 -.777E-01   0.245E-04 0.208E-02 -.353E-03
   0.320E-01 -.101E+03 0.892E+01   -.616E-01 0.102E+03 -.923E+01   -.118E-01 -.979E+00 0.885E-01   0.190E-04 -.228E-02 -.231E-03
   -.523E+00 0.107E+03 0.717E+01   0.458E+00 -.107E+03 -.743E+01   0.392E-01 0.102E+01 0.355E-01   -.575E-05 0.226E-02 -.109E-03
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 -----------------------------------------------------------------------------------------------
   0.493E+03 0.106E+01 0.509E+01   0.568E-13 -.817E-12 -.426E-12   -.493E+03 -.103E+01 -.501E+01   0.634E-01 0.554E-01 0.719E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.003484     -0.017551      0.078733
      0.00000     12.39458      3.05075        -0.003922      0.037426     -0.086013
      1.93346     10.46111      5.78509        -0.003376     -0.030585     -0.083858
      1.93346     12.39458      1.68358        -0.003680      0.034496      0.079671
     -0.01574     18.26299      4.47840        -0.020508     -0.312536      0.280762
     -0.00959      4.61890      2.98520         0.022267      0.379684     -0.258538
      1.92696     18.24516      5.76138        -0.000783     -0.380676     -0.344034
      1.93706      4.61533      1.70009        -0.068292      0.363605      0.372900
     -0.00761      6.51913      4.41477        -0.048065      0.162691      0.152534
     -0.00966     16.34646      3.05693        -0.043588     -0.159350     -0.157854
      1.92726      6.52160      5.78845        -0.066738      0.223880     -0.222567
      1.92541     16.33542      1.67972        -0.067943     -0.215925      0.221142
      0.00000     14.32804      4.41792        -0.009465      0.475542     -0.041714
      0.00000      8.52765      3.05075        -0.007618     -0.422079      0.037128
      1.93346     14.32804      5.78509        -0.010309      0.409048      0.026791
      1.93346      8.52765      1.68358        -0.006196     -0.402780     -0.029149
      0.00000     10.46111      9.88659        -0.003256     -0.029039      0.077848
      0.00000     12.39458      8.51942        -0.003271      0.032800     -0.077971
      1.93346     10.46111     11.25376        -0.004649     -0.034306     -0.076951
      1.93346     12.39458      7.15225        -0.003061      0.033799      0.079997
     -0.01656     18.24613      9.93071        -0.032461     -0.194031      0.264598
     -0.01344      4.61745      8.47310        -0.024156      0.219467     -0.272688
      1.91862     18.24406     11.22067        -0.013223     -0.257668     -0.291215
      1.92280      4.61376      7.18259        -0.022461      0.246573      0.323380
     -0.00865      6.52037      9.88317        -0.038350      0.205139      0.191660
     -0.00895     16.33824      8.52275        -0.043853     -0.213614     -0.184517
      1.92553      6.52086     11.25664        -0.051619      0.222482     -0.210605
      1.92625     16.33268      7.14929        -0.049117     -0.233229      0.220862
      0.00000     14.32804      9.88659        -0.010384      0.432743     -0.036927
      0.00000      8.52765      8.51942        -0.009457     -0.419834      0.039318
      1.93346     14.32804     11.25376        -0.009679      0.409872      0.033240
      1.93346      8.52765      7.15225        -0.007507     -0.405018     -0.027050
      0.00000     10.46111     15.35526        -0.003080     -0.030630      0.089263
      0.00000     12.39458     13.98809        -0.003266      0.035037     -0.083770
      1.93346     10.46111      0.31642        -0.002916     -0.023015     -0.086379
      1.93346     12.39458     12.62092        -0.004385      0.031243      0.086108
     -0.01602     18.24390     15.39482        -0.022323     -0.170364      0.270272
     -0.01407      4.61717     13.94652        -0.018307      0.160919     -0.270435
      1.91851     18.24378      0.28071        -0.017092     -0.216076     -0.302342
      1.92077      4.61356     12.65470        -0.029745      0.220069      0.304604
     -0.00750      6.52039     15.35245        -0.048297      0.218658      0.194387
     -0.00889     16.33566     13.99164        -0.046529     -0.221350     -0.206698
      1.92814      6.52468      0.31612        -0.046394      0.243054     -0.221735
      1.92480     16.33372     12.61741        -0.053818     -0.216024      0.206161
      0.00000     14.32804     15.35526        -0.009834      0.420613     -0.021965
      0.00000      8.52765     13.98809        -0.008678     -0.413224      0.028407
      1.93346     14.32804      0.31642        -0.013753      0.424392      0.024414
      1.93346      8.52765     12.62092        -0.007313     -0.418125     -0.019782
      3.86693     10.46111      4.41792        -0.003139     -0.019081      0.080900
      3.86693     12.39458      3.05075        -0.003016      0.032998     -0.082835
      5.80039     10.46111      5.78509        -0.003329     -0.030248     -0.085880
      5.80039     12.39458      1.68358        -0.003459      0.034117      0.080481
      3.84928     18.24211      4.45007        -0.027022     -0.179608      0.315018
      3.85373      4.61952      3.01690        -0.044602      0.176614     -0.296228
      5.77057     18.24337      5.76086         0.030279     -0.200792     -0.350931
      5.77760      4.62536      1.71285        -0.027303      0.221461      0.288317
      3.85799      6.52239      4.41491        -0.043590      0.243891      0.228212
      3.85831     16.33544      3.05391        -0.041589     -0.233831     -0.225406
      5.79036      6.52039      5.78764        -0.026296      0.232642     -0.226126
      5.79031     16.33462      1.67910        -0.022972     -0.212188      0.224955
      3.86693     14.32804      4.41792        -0.009898      0.431154     -0.031835
      3.86693      8.52765      3.05075        -0.009101     -0.406831      0.021987
      5.80039     14.32804      5.78509        -0.008713      0.409536      0.020880
      5.80039      8.52765      1.68358        -0.010893     -0.408483     -0.031986
      3.86693     10.46111      9.88659        -0.003001     -0.030507      0.078517
      3.86693     12.39458      8.51942        -0.003611      0.031359     -0.076290
      5.80039     10.46111     11.25376        -0.001638     -0.034531     -0.077485
      5.80039     12.39458      7.15225        -0.004006      0.034014      0.083792
      3.84952     18.24153      9.92369        -0.031582     -0.154636      0.269332
      3.85265      4.61764      8.48045        -0.044898      0.156973     -0.280544
      5.77987     18.24296     11.22067        -0.005477     -0.207146     -0.297826
      5.78360      4.61547      7.18527        -0.015850      0.203680      0.300515
      3.85800      6.52165      9.88306        -0.037541      0.222437      0.205182
      3.85689     16.33364      8.52343        -0.040603     -0.231827     -0.189317
      5.79116      6.52059     11.25651        -0.039541      0.224457     -0.211218
      5.79003     16.33240      7.15024        -0.042541     -0.233767      0.229010
      3.86693     14.32804      9.88659        -0.009054      0.413931     -0.023830
      3.86693      8.52765      8.51942        -0.009237     -0.413607      0.034941
      5.80039     14.32804     11.25376        -0.009662      0.408782      0.031607
      5.80039      8.52765      7.15225        -0.007028     -0.411278     -0.030262
      3.86693     10.46111     15.35526        -0.003476     -0.030571      0.088670
      3.86693     12.39458     13.98809        -0.003660      0.033646     -0.082879
      5.80039     10.46111      0.31642        -0.003612     -0.022623     -0.087638
      5.80039     12.39458     12.62092        -0.002677      0.031730      0.087304
      3.85061     18.24090     15.39159        -0.022726     -0.148765      0.272780
      3.85222      4.61749     13.95004        -0.025275      0.135433     -0.279460
      5.78234     18.24341      0.28079        -0.012988     -0.197293     -0.312638
      5.78469      4.61465     12.65627        -0.024231      0.194587      0.289982
      3.85778      6.52403     15.34918        -0.042318      0.226495      0.186357
      3.85768     16.33354     13.99142        -0.043627     -0.229475     -0.212146
      5.78862      6.52395      0.31429        -0.042356      0.251436     -0.216524
      5.79084     16.33346     12.61782        -0.047466     -0.217060      0.211534
      3.86693     14.32804     15.35526        -0.009242      0.414610     -0.017427
      3.86693      8.52765     13.98809        -0.007138     -0.395573      0.007424
      5.80039     14.32804      0.31642        -0.005436      0.420300      0.019566
      5.80039      8.52765     12.62092        -0.009779     -0.418755     -0.020386
      6.87521     24.99045      8.67111         0.318632     -0.027042      0.171633
     -0.05449      2.96738      3.36663        -0.960010     -0.599771     -0.322120
      1.91755      2.97636      1.27724        -0.708650     -0.381077      0.021564
     -0.04421      2.96762      8.88203         0.060849      0.059904      0.358964
      1.89620      2.96961      6.76688        -0.214127     -0.072990     -0.255961
     -0.04146      2.96600     14.35823         0.266080      0.224479      0.463407
      1.89356      2.96735     12.24133        -0.100206      0.004828     -0.299005
      3.82747      2.96876      3.42716         0.240948      0.201603      0.442799
      5.74150      2.97172      1.30206        -0.014586     -0.020353     -0.231914
      3.82785      2.96757      8.89504         0.328223      0.261096      0.479797
      5.75345      2.96727      6.77458        -0.016986      0.028074     -0.321727
      3.82837      2.96632     14.36465         0.384360      0.312109      0.512374
      5.75531      2.96642     12.24412        -0.002778      0.058310     -0.334782
     -0.02916     19.92978      4.12129        -0.292312      0.059864     -0.136685
      1.91448     19.88054      6.18967        -0.636163      0.353898      0.040491
     -0.03375     19.89993      9.53027         0.133807     -0.178455     -0.395662
      1.89455     19.88639     11.63978        -0.198658      0.060056      0.267343
     -0.03540     19.89683     14.98695         0.279285     -0.257506     -0.467000
      1.89128     19.88927      0.69789        -0.081411     -0.025499      0.314041
      3.83005     19.89349      4.04052         0.275516     -0.251841     -0.476193
      5.72308     19.88955      6.18791         0.203153     -0.140755      0.382116
      3.83183     19.89237      9.51321         0.325422     -0.278149     -0.473285
      5.74770     19.88883     11.63815         0.017706     -0.071704      0.345022
      3.83077     19.89258     14.97965         0.391879     -0.318449     -0.519711
      5.75322     19.89031      0.69536         0.030770     -0.086009      0.352216
      6.87461      2.58051      2.86540         1.061675      0.464448      0.761606
      1.11342      2.57138      1.72883         0.715720      0.290045     -0.512684
      6.89352      2.56138      8.46970         0.042450     -0.016215      0.139771
      1.10006      2.55933      7.19148         0.267333      0.089210     -0.264525
      6.89597      2.55755     13.96423        -0.165793     -0.118880      0.035909
      1.09701      2.55800     12.65824         0.163375      0.043418     -0.210912
      3.03207      2.55709      3.03448        -0.141685     -0.104751      0.055977
      4.94818      2.56151      1.72461         0.133347      0.071041     -0.202557
      3.03128      2.55334      8.51273        -0.221622     -0.148737      0.017932
      4.95787      2.55779      7.18903         0.095676      0.021305     -0.179151
      3.03090      2.55442     13.98542        -0.280552     -0.174052     -0.012192
      4.95974      2.55722     12.65729         0.079143      0.010525     -0.169064
      6.90863     20.31831      4.57503         0.322689     -0.106078     -0.325782
      1.11219     20.28814      5.73976         0.672054     -0.249592      0.479921
      6.90335     20.30900      9.93059        -0.056750      0.071092     -0.093057
      1.09985     20.29779     11.21393         0.256198     -0.074916      0.251701
      6.90114     20.30674     15.37530        -0.197873      0.133688     -0.030912
      1.09640     20.29706      0.27749         0.141096     -0.026567      0.192642
      3.03562     20.30511      4.43177        -0.196272      0.143731     -0.030701
      4.94259     20.29514      5.75303        -0.098446      0.078025      0.089438
      3.03394     20.30879      9.88990        -0.227919      0.156968     -0.025578
      4.95564     20.29768     11.21869         0.056472      0.006221      0.160040
      3.03293     20.30492     15.35596        -0.301865      0.187284      0.014448
      4.95891     20.29822      0.28092         0.044240      0.014900      0.149254
      6.43695     27.08152     10.47939        -0.016234     -0.279246      0.184574
      5.85244     26.25778     11.95415         0.035611     -0.138729     -0.170845
      7.56179     26.04435     11.42420        -0.322938      0.125558      0.012594
      7.39633     23.68147     11.34772        -0.366789     -0.082637     -0.001120
      5.66926     23.66758     11.86633         0.079071      0.149648     -0.187007
      6.14468     22.87897     10.33276         0.021070      0.282754      0.220439
      6.26290     27.18156      7.14326        -0.118113     -0.226444     -0.230153
      6.96479     26.19676      5.81550        -0.298132      0.157348      0.087842
      5.20031     26.57436      5.83671         0.112928     -0.236451      0.200895
      5.01200     23.82328      5.75803         0.150161      0.208108      0.222717
      6.81308     23.94875      5.75896        -0.351084     -0.123677      0.097217
      5.96770     22.99990      7.03148        -0.088871      0.253954     -0.227241
      0.08712     26.14763      8.63103        -0.008161      0.097804      0.031524
      7.63804     23.71053      8.55856         0.001510     -0.099199      0.024492
      6.12190     24.99444     10.24533         0.193313      0.068644     -0.005635
      5.86944     25.10277      7.27496        -0.026660      0.075507     -0.485257
      6.50257     26.13903     11.06284         0.214656      0.559786      0.173896
      6.33540     23.76127     10.98230         0.147449     -0.711243      0.205328
      6.06823     26.31154      6.48076         0.179403      0.528946     -0.119444
      5.90253     23.92437      6.41857         0.138227     -0.611173     -0.223650
 -----------------------------------------------------------------------------------
    total drift:                                0.032503      0.089418      0.084402


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -891.7795048249 eV

  energy  without entropy=     -891.8197151668  energy(sigma->0) =     -891.79290827
 
 d Force = 0.1931854E-01[-0.292E-03, 0.389E-01]  d Energy = 0.1917456E-01 0.144E-03
 d Force = 0.3977840E+02[ 0.397E+02, 0.399E+02]  d Ewald  = 0.3977853E+02-0.135E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.3703746E+00  (-0.1559424E+02)
 number of electron     595.9999573 magnetization 
 augmentation part       -4.8733509 magnetization 

  free energy =  -0.891409123029E+03  energy without entropy=  -0.891448235032E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5855135E+00  (-0.6565629E+00)
 number of electron     595.9999576 magnetization 
 augmentation part       -4.8832759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7043
  0.7043

  free energy =  -0.891994636487E+03  energy without entropy=  -0.892035456025E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.3862284E-01  (-0.2373786E-01)
 number of electron     595.9999574 magnetization 
 augmentation part       -4.8809487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9252
  0.9252  0.9252

  free energy =  -0.891956013645E+03  energy without entropy=  -0.891998078248E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.4406470E-02  (-0.1571919E-01)
 number of electron     595.9999576 magnetization 
 augmentation part       -4.9178915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9267
  1.1716  1.1716  0.4369

  free energy =  -0.891951607175E+03  energy without entropy=  -0.891992620100E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.1132355E-01  (-0.1439735E-01)
 number of electron     595.9999574 magnetization 
 augmentation part       -4.9130765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9631
  1.5208  1.1701  0.7895  0.3721

  free energy =  -0.891940283624E+03  energy without entropy=  -0.891984870006E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8358963E-04  (-0.1893518E-02)
 number of electron     595.9999574 magnetization 
 augmentation part       -4.9132556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9411
  2.0313  0.9503  0.9503  0.3868  0.3868

  free energy =  -0.891940200034E+03  energy without entropy=  -0.891980257823E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1288835E-02  (-0.1542006E-02)
 number of electron     595.9999574 magnetization 
 augmentation part       -4.9085167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9413
  2.1699  0.9677  0.9677  0.8508  0.3459  0.3459

  free energy =  -0.891938911199E+03  energy without entropy=  -0.891981188665E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1037263E-03  (-0.2613893E-03)
 number of electron     595.9999574 magnetization 
 augmentation part       -4.9084336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0016
  2.3680  1.1411  1.1411  0.8302  0.8302  0.3502  0.3502

  free energy =  -0.891938807473E+03  energy without entropy=  -0.891979246744E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1131954E-03  (-0.1397318E-03)
 number of electron     595.9999574 magnetization 
 augmentation part       -4.9122534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0237
  2.4315  1.3550  1.3550  0.8202  0.8202  0.7059  0.3509  0.3509

  free energy =  -0.891938920668E+03  energy without entropy=  -0.891979244546E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1226180E-04  (-0.3398077E-04)
 number of electron     595.9999574 magnetization 
 augmentation part       -4.9108151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0584
  2.4924  1.4420  1.4420  0.8611  0.8611  0.8622  0.8622  0.3513  0.3513

  free energy =  -0.891938908406E+03  energy without entropy=  -0.891979203934E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2947092E-04  (-0.2474459E-04)
 number of electron     595.9999574 magnetization 
 augmentation part       -4.9100759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0349
  2.4304  1.4958  1.4958  0.9736  0.9736  0.8365  0.8365  0.3514  0.3514  0.6037

  free energy =  -0.891938937877E+03  energy without entropy=  -0.891979274242E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.2091777E-04  (-0.2385021E-05)
 number of electron     595.9999574 magnetization 
 augmentation part       -4.9100894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0590
  2.5106  1.5472  1.5472  0.9285  0.9285  0.9781  0.9781  0.7639  0.7639  0.3513
  0.3513

  free energy =  -0.891938958795E+03  energy without entropy=  -0.891979336542E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.2314210E-04  (-0.1131411E-05)
 number of electron     595.9999574 magnetization 
 augmentation part       -4.9101853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0876
  2.4254  1.9767  1.3056  1.3056  1.0882  1.0882  0.8469  0.8469  0.7328  0.7328
  0.3514  0.3514

  free energy =  -0.891938981937E+03  energy without entropy=  -0.891979340916E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.2386015E-04  (-0.1243930E-05)
 number of electron     595.9999574 magnetization 
 augmentation part       -4.9103181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1264
  2.5714  2.3293  1.4265  1.4265  1.0437  1.0437  0.3514  0.3514  0.8610  0.8610
  0.7798  0.7798  0.8171

  free energy =  -0.891939005797E+03  energy without entropy=  -0.891979344777E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.1928629E-04  (-0.2948818E-06)
 number of electron     595.9999574 magnetization 
 augmentation part       -4.9102715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1790
  2.9452  2.4411  1.5507  1.5507  1.1676  1.1676  0.8447  0.8447  0.3514  0.3514
  0.9089  0.9089  0.7365  0.7365

  free energy =  -0.891939025084E+03  energy without entropy=  -0.891979372442E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  16)  ---------------------------------------



 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.1785463E-04  (-0.5196661E-06)
 number of electron     595.9999574 magnetization 
 augmentation part       -4.9101473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1910
  3.2286  2.4047  1.5983  1.5983  1.1581  1.1581  0.9918  0.9918  0.8689  0.8689
  0.3514  0.3514  0.8008  0.7467  0.7467

  free energy =  -0.891939042938E+03  energy without entropy=  -0.891979398453E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  17)  ---------------------------------------



 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.9681280E-05  (-0.1701310E-06)
 number of electron     595.9999574 magnetization 
 augmentation part       -4.9101473 magnetization 

  free energy =  -0.891939052620E+03  energy without entropy=  -0.891979411866E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6712       2 -87.6706       3 -87.6665       4 -87.6660       5 -87.6558
       6 -87.6504       7 -87.6311       8 -87.6518       9 -87.5410      10 -87.5431
      11 -87.5233      12 -87.5232      13 -87.6780      14 -87.6777      15 -87.6718
      16 -87.6765      17 -87.6625      18 -87.6631      19 -87.6619      20 -87.6650
      21 -87.6237      22 -87.6249      23 -87.6206      24 -87.6311      25 -87.5197
      26 -87.5238      27 -87.5202      28 -87.5249      29 -87.6681      30 -87.6682
      31 -87.6662      32 -87.6715      33 -87.6628      34 -87.6622      35 -87.6657
      36 -87.6624      37 -87.6297      38 -87.6233      39 -87.6298      40 -87.6288
      41 -87.5220      42 -87.5192      43 -87.5300      44 -87.5191      45 -87.6676
      46 -87.6664      47 -87.6710      48 -87.6663      49 -87.6657      50 -87.6653
      51 -87.6657      52 -87.6650      53 -87.6303      54 -87.6309      55 -87.6238
      56 -87.6203      57 -87.5190      58 -87.5207      59 -87.5235      60 -87.5212
      61 -87.6711      62 -87.6711      63 -87.6684      64 -87.6720      65 -87.6625
      66 -87.6624      67 -87.6625      68 -87.6631      69 -87.6195      70 -87.6207
      71 -87.6206      72 -87.6236      73 -87.5144      74 -87.5129      75 -87.5197
      76 -87.5168      77 -87.6640      78 -87.6683      79 -87.6668      80 -87.6725
      81 -87.6632      82 -87.6630      83 -87.6636      84 -87.6625      85 -87.6247
      86 -87.6235      87 -87.6261      88 -87.6273      89 -87.5104      90 -87.5148
      91 -87.5128      92 -87.5175      93 -87.6683      94 -87.6618      95 -87.6704
      96 -87.6682      97 -86.5197      98 -74.4829      99 -74.5627     100 -74.5612
     101 -74.5758     102 -74.5839     103 -74.5857     104 -74.5838     105 -74.5318
     106 -74.5906     107 -74.5687     108 -74.6018     109 -74.5867     110 -74.5614
     111 -74.5400     112 -74.5788     113 -74.5634     114 -74.6087     115 -74.5977
     116 -74.6157     117 -74.5796     118 -74.5977     119 -74.5787     120 -74.6170
     121 -74.5932     122 -39.2325     123 -39.0674     124 -38.4996     125 -38.6792
     126 -38.3963     127 -38.6164     128 -38.4285     129 -38.5349     130 -38.3753
     131 -38.5487     132 -38.3510     133 -38.5552     134 -38.6691     135 -38.9462
     136 -38.4582     137 -38.6457     138 -38.4070     139 -38.6086     140 -38.4208
     141 -38.4285     142 -38.3742     143 -38.5264     144 -38.3639     145 -38.5404
     146 -35.3362     147 -35.0508     148 -34.9376     149 -35.0004     150 -35.1044
     151 -35.4664     152 -35.3729     153 -34.9405     154 -34.9983     155 -35.0328
     156 -34.9770     157 -35.3418     158 -33.6762     159 -33.6725     160 -66.1732
     161 -66.2163     162 -52.3776     163 -52.4392     164 -52.3825     165 -52.3882
 
 
 
 E-fermi :   1.6657     XC(G=0):  -6.8667     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3609      2.00000
      2     -19.2957      2.00000
      3     -19.2297      2.00000
      4     -19.2295      2.00000
      5     -19.2225      2.00000
      6     -19.2157      2.00000
      7     -19.0027      2.00000
      8     -18.9343      2.00000
      9     -18.9130      2.00000
     10     -18.9114      2.00000
     11     -18.9085      2.00000
     12     -18.9060      2.00000
     13     -18.9054      2.00000
     14     -18.8861      2.00000
     15     -18.8333      2.00000
     16     -18.8331      2.00000
     17     -18.8315      2.00000
     18     -18.8167      2.00000
     19     -18.5985      2.00000
     20     -18.5895      2.00000
     21     -18.5800      2.00000
     22     -18.5732      2.00000
     23     -18.5676      2.00000
     24     -18.5622      2.00000
     25     -15.7096      2.00000
     26     -15.4521      2.00000
     27     -10.7687      2.00000
     28     -10.7094      2.00000
     29     -10.1855      2.00000
     30      -9.7653      2.00000
     31      -9.7178      2.00000
     32      -9.7168      2.00000
     33      -9.3265      2.00000
     34      -9.3232      2.00000
     35      -9.2992      2.00000
     36      -8.9445      2.00000
     37      -8.9176      2.00000
     38      -8.9157      2.00000
     39      -8.6903      2.00000
     40      -8.4432      2.00000
     41      -8.4393      2.00000
     42      -8.3620      2.00000
     43      -8.3456      2.00000
     44      -8.3447      2.00000
     45      -8.1936      2.00000
     46      -8.1904      2.00000
     47      -8.1054      2.00000
     48      -8.1042      2.00000
     49      -8.0078      2.00000
     50      -8.0041      2.00000
     51      -8.0026      2.00000
     52      -8.0001      2.00000
     53      -7.9995      2.00000
     54      -7.9975      2.00000
     55      -7.9715      2.00000
     56      -7.9467      2.00000
     57      -7.9451      2.00000
     58      -7.8738      2.00000
     59      -7.8608      2.00000
     60      -7.7331      2.00000
     61      -7.7272      2.00000
     62      -7.7170      2.00000
     63      -7.7117      2.00000
     64      -7.6006      2.00000
     65      -7.5832      2.00000
     66      -7.5096      2.00000
     67      -7.5044      2.00000
     68      -7.4928      2.00000
     69      -7.4839      2.00000
     70      -7.3438      2.00000
     71      -7.1742      2.00000
     72      -7.1618      2.00000
     73      -7.0964      2.00000
     74      -7.0928      2.00000
     75      -7.0877      2.00000
     76      -7.0810      2.00000
     77      -6.8249      2.00000
     78      -6.8129      2.00000
     79      -6.7796      2.00000
     80      -6.7462      2.00000
     81      -6.7359      2.00000
     82      -6.7223      2.00000
     83      -6.7168      2.00000
     84      -6.6141      2.00000
     85      -6.6070      2.00000
     86      -6.5402      2.00000
     87      -6.5370      2.00000
     88      -6.5351      2.00000
     89      -6.5326      2.00000
     90      -6.3923      2.00000
     91      -6.3191      2.00000
     92      -6.0602      2.00000
     93      -5.9895      2.00000
     94      -5.9812      2.00000
     95      -5.9353      2.00000
     96      -5.9328      2.00000
     97      -5.9286      2.00000
     98      -5.9276      2.00000
     99      -5.7667      2.00000
    100      -5.7653      2.00000
    101      -5.6832      2.00000
    102      -5.6826      2.00000
    103      -5.4785      2.00000
    104      -5.3943      2.00000
    105      -5.3906      2.00000
    106      -5.3326      2.00000
    107      -5.3286      2.00000
    108      -5.3239      2.00000
    109      -5.3206      2.00000
    110      -5.2668      2.00000
    111      -5.2511      2.00000
    112      -5.1029      2.00000
    113      -5.1022      2.00000
    114      -5.1011      2.00000
    115      -5.1000      2.00000
    116      -4.9569      2.00000
    117      -4.9526      2.00000
    118      -4.9379      2.00000
    119      -4.9333      2.00000
    120      -4.9169      2.00000
    121      -4.9142      2.00000
    122      -4.9099      2.00000
    123      -4.9046      2.00000
    124      -4.8966      2.00000
    125      -4.8916      2.00000
    126      -4.8430      2.00000
    127      -4.8414      2.00000
    128      -4.7646      2.00000
    129      -4.7571      2.00000
    130      -4.7522      2.00000
    131      -4.7432      2.00000
    132      -4.4501      2.00000
    133      -4.4429      2.00000
    134      -4.4210      2.00000
    135      -4.4101      2.00000
    136      -4.2507      2.00000
    137      -4.1694      2.00000
    138      -4.1639      2.00000
    139      -4.1294      2.00000
    140      -4.1148      2.00000
    141      -4.0952      2.00000
    142      -4.0939      2.00000
    143      -4.0920      2.00000
    144      -4.0894      2.00000
    145      -3.7703      2.00000
    146      -3.7688      2.00000
    147      -3.6030      2.00000
    148      -3.5924      2.00000
    149      -3.5073      2.00000
    150      -3.2612      2.00000
    151      -3.2318      2.00000
    152      -3.2281      2.00000
    153      -3.2066      2.00000
    154      -3.1349      2.00000
    155      -3.1168      2.00000
    156      -2.8860      2.00000
    157      -2.8816      2.00000
    158      -2.8780      2.00000
    159      -2.8742      2.00000
    160      -2.8363      2.00000
    161      -2.8316      2.00000
    162      -2.8274      2.00000
    163      -2.8271      2.00000
    164      -2.8187      2.00000
    165      -2.7189      2.00000
    166      -2.5687      2.00000
    167      -2.5665      2.00000
    168      -2.5644      2.00000
    169      -2.5412      2.00000
    170      -2.5357      2.00000
    171      -2.4388      2.00000
    172      -2.4294      2.00000
    173      -2.4288      2.00000
    174      -2.4192      2.00000
    175      -2.3927      2.00000
    176      -2.3916      2.00000
    177      -2.3339      2.00000
    178      -2.2828      2.00000
    179      -2.2374      2.00000
    180      -2.1961      2.00000
    181      -2.1775      2.00000
    182      -2.1230      2.00000
    183      -2.1095      2.00000
    184      -2.0968      2.00000
    185      -2.0951      2.00000
    186      -2.0914      2.00000
    187      -2.0874      2.00000
    188      -2.0823      2.00000
    189      -2.0730      2.00000
    190      -2.0696      2.00000
    191      -2.0646      2.00000
    192      -2.0439      2.00000
    193      -2.0028      2.00000
    194      -1.9879      2.00000
    195      -1.9722      2.00000
    196      -1.9623      2.00000
    197      -1.9448      2.00000
    198      -1.9379      2.00000
    199      -1.9329      2.00000
    200      -1.9282      2.00000
    201      -1.9234      2.00000
    202      -1.8629      2.00000
    203      -1.8569      2.00000
    204      -1.8138      2.00000
    205      -1.8066      2.00000
    206      -1.8048      2.00000
    207      -1.7966      2.00000
    208      -1.7695      2.00000
    209      -1.7642      2.00000
    210      -1.7582      2.00000
    211      -1.7525      2.00000
    212      -1.7508      2.00000
    213      -1.7390      2.00000
    214      -1.7116      2.00000
    215      -1.6980      2.00000
    216      -1.6644      2.00000
    217      -1.6607      2.00000
    218      -1.6317      2.00000
    219      -1.3887      2.00000
    220      -1.3850      2.00000
    221      -1.3395      2.00000
    222      -1.2467      2.00000
    223      -1.2450      2.00000
    224      -1.2190      2.00000
    225      -1.2181      2.00000
    226      -1.1842      2.00000
    227      -1.1089      2.00000
    228      -1.1042      2.00000
    229      -1.1024      2.00000
    230      -1.1003      2.00000
    231      -1.0972      2.00000
    232      -1.0419      2.00000
    233      -1.0407      2.00000
    234      -1.0121      2.00000
    235      -1.0049      2.00000
    236      -0.9166      2.00000
    237      -0.9021      2.00000
    238      -0.8305      2.00000
    239      -0.8270      2.00000
    240      -0.7815      2.00000
    241      -0.7793      2.00000
    242      -0.7773      2.00000
    243      -0.7770      2.00000
    244      -0.7713      2.00000
    245      -0.7704      2.00000
    246      -0.7504      2.00000
    247      -0.4372      2.00000
    248      -0.4341      2.00000
    249      -0.4275      2.00000
    250      -0.4195      2.00000
    251      -0.4172      2.00000
    252      -0.4163      2.00000
    253      -0.4141      2.00000
    254      -0.4098      2.00000
    255      -0.3595      2.00000
    256      -0.3369      2.00000
    257      -0.3359      2.00000
    258      -0.2998      2.00000
    259      -0.2961      2.00000
    260      -0.1386      2.00000
    261      -0.1288      2.00000
    262      -0.1005      2.00000
    263      -0.0913      2.00000
    264      -0.0869      2.00000
    265      -0.0817      2.00000
    266      -0.0766      2.00000
    267      -0.0664      2.00000
    268      -0.0610      2.00000
    269       0.1311      2.00000
    270       0.1346      2.00000
    271       0.1406      2.00000
    272       0.1424      2.00000
    273       0.1689      2.00000
    274       0.2835      2.00000
    275       0.2870      2.00000
    276       0.3613      2.00000
    277       0.3617      2.00000
    278       0.3864      2.00000
    279       0.3879      2.00000
    280       0.4608      2.00000
    281       0.4623      2.00000
    282       0.5105      2.00000
    283       0.7145      2.00000
    284       0.7665      2.00000
    285       0.7737      2.00000
    286       0.7765      2.00000
    287       0.8437      2.00000
    288       0.8460      2.00000
    289       0.9304      2.00000
    290       0.9334      2.00000
    291       0.9413      2.00000
    292       0.9471      2.00000
    293       1.1986      2.00469
    294       1.2856      2.02177
    295       1.4589      2.05656
    296       1.5004      1.99294
    297       1.5036      1.98520
    298       1.5316      1.89802
    299       2.2607     -0.00021
    300       2.3391     -0.00002
    301       2.3448     -0.00002
    302       2.3574     -0.00001
    303       2.5538     -0.00000
    304       2.5577     -0.00000
    305       2.6468     -0.00000
    306       2.6504     -0.00000
    307       2.7059     -0.00000
    308       2.8773     -0.00000
    309       2.8840     -0.00000
    310       2.9684     -0.00000
    311       3.1129     -0.00000
    312       3.2049     -0.00000
    313       3.2081     -0.00000
    314       3.2291     -0.00000
    315       3.2307     -0.00000
    316       3.3542     -0.00000
    317       3.3558     -0.00000
    318       3.3992     -0.00000
    319       3.4056     -0.00000
    320       3.4094     -0.00000
    321       3.4125     -0.00000
    322       3.4161     -0.00000
    323       3.4180     -0.00000
    324       3.4726     -0.00000
    325       3.4784     -0.00000
    326       3.5320     -0.00000
    327       3.5338     -0.00000
    328       3.5355     -0.00000
    329       3.5367     -0.00000
    330       3.5519     -0.00000
    331       3.6019     -0.00000
    332       3.6101     -0.00000
    333       3.6166     -0.00000
    334       3.6189     -0.00000
    335       3.6224     -0.00000
    336       3.6239     -0.00000
    337       3.6979     -0.00000
    338       3.7007     -0.00000
    339       3.7370     -0.00000
    340       3.7385     -0.00000
    341       3.8433     -0.00000
    342       3.8491     -0.00000
    343       3.9793     -0.00000
    344       3.9867     -0.00000
    345       4.0418     -0.00000
    346       4.0626     -0.00000
    347       4.0906     -0.00000
    348       4.0947     -0.00000
    349       4.1101     -0.00000
    350       4.1418     -0.00000
    351       4.1444     -0.00000
    352       4.1460     -0.00000
    353       4.1467     -0.00000
    354       4.2062     -0.00000
    355       4.3472     -0.00000
    356       4.4180     -0.00000
    357       4.5586     -0.00000
    358       4.5604     -0.00000
    359       4.5613     -0.00000
    360       4.5634     -0.00000
    361       4.5672     -0.00000
    362       4.5686     -0.00000
    363       4.5790     -0.00000
    364       4.7014     -0.00000
    365       4.7050     -0.00000
    366       4.7078     -0.00000
    367       4.7758     -0.00000
    368       4.7822     -0.00000
    369       4.7876     -0.00000
    370       4.7928     -0.00000
    371       4.8621     -0.00000
    372       4.8650     -0.00000
    373       4.9095     -0.00000
    374       4.9201     -0.00000
    375       4.9322     -0.00000
    376       4.9905     -0.00000
    377       5.0041     -0.00000
    378       5.0081     -0.00000
    379       5.0098     -0.00000
    380       5.0193     -0.00000
    381       5.1082     -0.00000
    382       5.1116     -0.00000
    383       5.1301     -0.00000
    384       5.1566     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3086      2.00000
      2     -19.2317      2.00000
      3     -19.1500      2.00000
      4     -19.1375      2.00000
      5     -19.1333      2.00000
      6     -19.1276      2.00000
      7     -19.1164      2.00000
      8     -19.1163      2.00000
      9     -19.1083      2.00000
     10     -19.1054      2.00000
     11     -19.1024      2.00000
     12     -19.0999      2.00000
     13     -18.7857      2.00000
     14     -18.7243      2.00000
     15     -18.6687      2.00000
     16     -18.6648      2.00000
     17     -18.6588      2.00000
     18     -18.6491      2.00000
     19     -18.6476      2.00000
     20     -18.6402      2.00000
     21     -18.6372      2.00000
     22     -18.6330      2.00000
     23     -18.6313      2.00000
     24     -18.6249      2.00000
     25     -15.7096      2.00000
     26     -15.4521      2.00000
     27     -10.7686      2.00000
     28     -10.7093      2.00000
     29      -9.6572      2.00000
     30      -9.6549      2.00000
     31      -9.2499      2.00000
     32      -9.2426      2.00000
     33      -9.2149      2.00000
     34      -9.2135      2.00000
     35      -9.2122      2.00000
     36      -9.2116      2.00000
     37      -8.9443      2.00000
     38      -8.8389      2.00000
     39      -8.8347      2.00000
     40      -8.8303      2.00000
     41      -8.8281      2.00000
     42      -8.8087      2.00000
     43      -8.8007      2.00000
     44      -8.4621      2.00000
     45      -8.4596      2.00000
     46      -8.4529      2.00000
     47      -8.4502      2.00000
     48      -8.3618      2.00000
     49      -8.2344      2.00000
     50      -8.2251      2.00000
     51      -8.0374      2.00000
     52      -8.0327      2.00000
     53      -8.0268      2.00000
     54      -8.0235      2.00000
     55      -7.9439      2.00000
     56      -7.9426      2.00000
     57      -7.9401      2.00000
     58      -7.9394      2.00000
     59      -7.7506      2.00000
     60      -7.7491      2.00000
     61      -7.7423      2.00000
     62      -7.7349      2.00000
     63      -7.5647      2.00000
     64      -7.5542      2.00000
     65      -7.5525      2.00000
     66      -7.5505      2.00000
     67      -7.5428      2.00000
     68      -7.5412      2.00000
     69      -7.5402      2.00000
     70      -7.5393      2.00000
     71      -7.5385      2.00000
     72      -7.5358      2.00000
     73      -7.0050      2.00000
     74      -6.9875      2.00000
     75      -6.9714      2.00000
     76      -6.9672      2.00000
     77      -6.9508      2.00000
     78      -6.9470      2.00000
     79      -6.8482      2.00000
     80      -6.8317      2.00000
     81      -6.8180      2.00000
     82      -6.8104      2.00000
     83      -6.8023      2.00000
     84      -6.7936      2.00000
     85      -6.7829      2.00000
     86      -6.7753      2.00000
     87      -6.4690      2.00000
     88      -6.4673      2.00000
     89      -6.3398      2.00000
     90      -6.3338      2.00000
     91      -6.3144      2.00000
     92      -5.8920      2.00000
     93      -5.8903      2.00000
     94      -5.8539      2.00000
     95      -5.8509      2.00000
     96      -5.7868      2.00000
     97      -5.7800      2.00000
     98      -5.7675      2.00000
     99      -5.7614      2.00000
    100      -5.7019      2.00000
    101      -5.6968      2.00000
    102      -5.6833      2.00000
    103      -5.6756      2.00000
    104      -5.3175      2.00000
    105      -5.3137      2.00000
    106      -5.3023      2.00000
    107      -5.2889      2.00000
    108      -5.2661      2.00000
    109      -5.2635      2.00000
    110      -4.9111      2.00000
    111      -4.9100      2.00000
    112      -4.9089      2.00000
    113      -4.9083      2.00000
    114      -4.8480      2.00000
    115      -4.8233      2.00000
    116      -4.8212      2.00000
    117      -4.8187      2.00000
    118      -4.8134      2.00000
    119      -4.5736      2.00000
    120      -4.5684      2.00000
    121      -4.5090      2.00000
    122      -4.5081      2.00000
    123      -4.5075      2.00000
    124      -4.5054      2.00000
    125      -4.4812      2.00000
    126      -4.4791      2.00000
    127      -4.4756      2.00000
    128      -4.4725      2.00000
    129      -4.4504      2.00000
    130      -4.4419      2.00000
    131      -4.2566      2.00000
    132      -4.2523      2.00000
    133      -4.2488      2.00000
    134      -4.2472      2.00000
    135      -4.2395      2.00000
    136      -4.1291      2.00000
    137      -3.9790      2.00000
    138      -3.9719      2.00000
    139      -3.9678      2.00000
    140      -3.9627      2.00000
    141      -3.9574      2.00000
    142      -3.9489      2.00000
    143      -3.5753      2.00000
    144      -3.5710      2.00000
    145      -3.5326      2.00000
    146      -3.5308      2.00000
    147      -3.5289      2.00000
    148      -3.5282      2.00000
    149      -3.1168      2.00000
    150      -3.0381      2.00000
    151      -3.0271      2.00000
    152      -3.0009      2.00000
    153      -2.9901      2.00000
    154      -2.9862      2.00000
    155      -2.9852      2.00000
    156      -2.9833      2.00000
    157      -2.9810      2.00000
    158      -2.9218      2.00000
    159      -2.9193      2.00000
    160      -2.9181      2.00000
    161      -2.9122      2.00000
    162      -2.8406      2.00000
    163      -2.8370      2.00000
    164      -2.8346      2.00000
    165      -2.8247      2.00000
    166      -2.8204      2.00000
    167      -2.8156      2.00000
    168      -2.8141      2.00000
    169      -2.7196      2.00000
    170      -2.5789      2.00000
    171      -2.5784      2.00000
    172      -2.3800      2.00000
    173      -2.3788      2.00000
    174      -2.3753      2.00000
    175      -2.3734      2.00000
    176      -2.2984      2.00000
    177      -2.2568      2.00000
    178      -2.2507      2.00000
    179      -2.2105      2.00000
    180      -2.2067      2.00000
    181      -2.2031      2.00000
    182      -2.2000      2.00000
    183      -2.1912      2.00000
    184      -2.1858      2.00000
    185      -2.1804      2.00000
    186      -2.1675      2.00000
    187      -2.1537      2.00000
    188      -2.0943      2.00000
    189      -2.0862      2.00000
    190      -2.0849      2.00000
    191      -2.0742      2.00000
    192      -2.0451      2.00000
    193      -2.0341      2.00000
    194      -2.0321      2.00000
    195      -2.0274      2.00000
    196      -2.0237      2.00000
    197      -2.0133      2.00000
    198      -2.0097      2.00000
    199      -1.9989      2.00000
    200      -1.9949      2.00000
    201      -1.9723      2.00000
    202      -1.9351      2.00000
    203      -1.9318      2.00000
    204      -1.9284      2.00000
    205      -1.9240      2.00000
    206      -1.9145      2.00000
    207      -1.8788      2.00000
    208      -1.8642      2.00000
    209      -1.8577      2.00000
    210      -1.8548      2.00000
    211      -1.7918      2.00000
    212      -1.7881      2.00000
    213      -1.7773      2.00000
    214      -1.7732      2.00000
    215      -1.7697      2.00000
    216      -1.7690      2.00000
    217      -1.7640      2.00000
    218      -1.7602      2.00000
    219      -1.7571      2.00000
    220      -1.7361      2.00000
    221      -1.6531      2.00000
    222      -1.6417      2.00000
    223      -1.5536      2.00000
    224      -1.5490      2.00000
    225      -1.5291      2.00000
    226      -1.5265      2.00000
    227      -1.5247      2.00000
    228      -1.5221      2.00000
    229      -1.3411      2.00000
    230      -1.3395      2.00000
    231      -1.3369      2.00000
    232      -1.3265      2.00000
    233      -1.3250      2.00000
    234      -1.3238      2.00000
    235      -1.3231      2.00000
    236      -1.1508      2.00000
    237      -1.1488      2.00000
    238      -1.0435      2.00000
    239      -1.0430      2.00000
    240      -1.0397      2.00000
    241      -1.0393      2.00000
    242      -0.9757      2.00000
    243      -0.9741      2.00000
    244      -0.9719      2.00000
    245      -0.9698      2.00000
    246      -0.9158      2.00000
    247      -0.8916      2.00000
    248      -0.8895      2.00000
    249      -0.8816      2.00000
    250      -0.8740      2.00000
    251      -0.7979      2.00000
    252      -0.7959      2.00000
    253      -0.5326      2.00000
    254      -0.5320      2.00000
    255      -0.5320      2.00000
    256      -0.5297      2.00000
    257      -0.4880      2.00000
    258      -0.4876      2.00000
    259      -0.4865      2.00000
    260      -0.4861      2.00000
    261      -0.4102      2.00000
    262      -0.4092      2.00000
    263      -0.4070      2.00000
    264      -0.4059      2.00000
    265      -0.3875      2.00000
    266      -0.3847      2.00000
    267      -0.2735      2.00000
    268      -0.2697      2.00000
    269      -0.0677      2.00000
    270      -0.0666      2.00000
    271      -0.0629      2.00000
    272      -0.0606      2.00000
    273       0.0136      2.00000
    274       0.0193      2.00000
    275       0.1091      2.00000
    276       0.1111      2.00000
    277       0.1152      2.00000
    278       0.1190      2.00000
    279       0.2071      2.00000
    280       0.2137      2.00000
    281       0.2176      2.00000
    282       0.2245      2.00000
    283       0.3943      2.00000
    284       0.3981      2.00000
    285       0.4024      2.00000
    286       0.4044      2.00000
    287       0.5769      2.00000
    288       0.5821      2.00000
    289       0.6527      2.00000
    290       0.6547      2.00000
    291       0.6588      2.00000
    292       0.6609      2.00000
    293       0.7958      2.00000
    294       0.7977      2.00000
    295       0.8030      2.00000
    296       0.8071      2.00000
    297       1.4686      2.04706
    298       1.4999      1.99402
    299       2.5507     -0.00000
    300       2.5563     -0.00000
    301       2.8531     -0.00000
    302       2.8537     -0.00000
    303       3.1134     -0.00000
    304       3.1174     -0.00000
    305       3.2144     -0.00000
    306       3.2159     -0.00000
    307       3.2245     -0.00000
    308       3.2258     -0.00000
    309       3.2279     -0.00000
    310       3.2309     -0.00000
    311       3.4669     -0.00000
    312       3.4681     -0.00000
    313       3.4693     -0.00000
    314       3.4700     -0.00000
    315       3.5350     -0.00000
    316       3.5444     -0.00000
    317       3.5452     -0.00000
    318       3.5460     -0.00000
    319       3.6057     -0.00000
    320       3.6068     -0.00000
    321       3.6073     -0.00000
    322       3.6088     -0.00000
    323       3.6663     -0.00000
    324       3.6673     -0.00000
    325       3.8747     -0.00000
    326       3.8834     -0.00000
    327       3.8876     -0.00000
    328       3.8906     -0.00000
    329       4.1499     -0.00000
    330       4.1569     -0.00000
    331       4.1588     -0.00000
    332       4.1609     -0.00000
    333       4.2427     -0.00000
    334       4.2518     -0.00000
    335       4.2629     -0.00000
    336       4.2631     -0.00000
    337       4.3335     -0.00000
    338       4.3426     -0.00000
    339       4.3747     -0.00000
    340       4.3779     -0.00000
    341       4.3807     -0.00000
    342       4.3815     -0.00000
    343       4.3825     -0.00000
    344       4.3842     -0.00000
    345       4.5153     -0.00000
    346       4.5164     -0.00000
    347       4.5171     -0.00000
    348       4.5192     -0.00000
    349       4.6692     -0.00000
    350       4.6824     -0.00000
    351       4.7661     -0.00000
    352       4.7712     -0.00000
    353       4.7720     -0.00000
    354       4.7730     -0.00000
    355       4.9242     -0.00000
    356       4.9322     -0.00000
    357       4.9939     -0.00000
    358       4.9992     -0.00000
    359       5.0163     -0.00000
    360       5.0180     -0.00000
    361       5.0188     -0.00000
    362       5.0189     -0.00000
    363       5.0309     -0.00000
    364       5.0315     -0.00000
    365       5.0933     -0.00000
    366       5.1003     -0.00000
    367       5.1012     -0.00000
    368       5.1032     -0.00000
    369       5.1525     -0.00000
    370       5.1544     -0.00000
    371       5.1565     -0.00000
    372       5.1688     -0.00000
    373       5.3378     -0.00000
    374       5.3435     -0.00000
    375       5.3688     -0.00000
    376       5.3694     -0.00000
    377       5.3723     -0.00000
    378       5.3772     -0.00000
    379       5.4825     -0.00000
    380       5.4839     -0.00000
    381       5.4860     -0.00000
    382       5.4887     -0.00000
    383       5.6876     -0.00000
    384       5.6878     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.934  26.419  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.419  36.869  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.935   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.935  -0.000
 -0.000  -0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.934
 -0.000  -0.000   7.935   0.000  -0.000  14.803   0.000  -0.000
 -0.000  -0.001   0.000   7.935  -0.000   0.000  14.803  -0.000
 -0.000  -0.000  -0.000  -0.000   7.934  -0.000  -0.000  14.802
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.002  -0.003   0.000  -0.001   0.001  -0.000
 -2.059   0.881   0.001  -0.001   0.000   0.000  -0.000   0.000
  0.002   0.001   2.891  -0.002  -0.000  -0.648   0.000   0.000
 -0.003  -0.001  -0.002   2.893   0.000   0.000  -0.647  -0.000
  0.000   0.000  -0.000   0.000   2.936   0.000  -0.000  -0.653
 -0.001   0.000  -0.648   0.000   0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.647  -0.000  -0.000   0.153   0.000
 -0.000   0.000   0.000  -0.000  -0.653  -0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   18675.99801-25807.08636 16229.16128    66.41658    -5.81890   126.06525
  Hartree 25541.32606-18546.08156 23962.53369    38.64147    -2.51366    84.22732
  E(xc)   -2175.56513 -2171.57216 -2176.28084     0.07230     0.00731     0.13538
  Local  -51638.89455 37074.46975-47763.52107  -101.04131     5.61262  -205.37522
  n-local  2998.44475  3015.23349  2938.92330     0.69571     0.10557     0.75617
  augment  -404.78557  -401.61386  -382.13754    -0.15787     0.13314    -0.21121
  Kinetic  6760.04736  6515.96136  6934.25156    -3.51885    -0.09450    -4.41847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       18.9219466    -58.3383399      5.2813921      1.1080240     -2.5684201      1.1792160
  in kB        8.3931393    -25.8769261      2.3426480      0.4914822     -1.1392648      0.5230606
  external PRESSURE =      -5.0470463 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.782E-02 0.272E+02 0.153E+01   0.111E-01 -.271E+02 -.150E+01   -.675E-02 -.641E-01 0.559E-01   -.140E-05 -.708E-04 -.610E-04
   -.873E-02 -.172E+02 0.172E+01   0.118E-01 0.171E+02 -.175E+01   -.691E-02 0.841E-01 -.588E-01   0.127E-05 -.128E-03 -.245E-05
   0.493E-01 0.271E+02 0.167E+01   -.415E-01 -.271E+02 -.167E+01   -.102E-01 -.664E-01 -.804E-01   -.333E-05 -.306E-04 -.676E-04
   0.643E-01 -.175E+02 0.585E+00   -.583E-01 0.175E+02 -.585E+00   -.921E-02 0.680E-01 0.761E-01   -.447E-05 -.164E-03 -.401E-05
   -.354E+01 -.855E+02 0.367E+02   0.302E+01 0.847E+02 -.315E+02   0.485E+00 0.602E+00 -.494E+01   0.405E-04 -.659E-04 -.616E-04
   -.711E+01 0.101E+03 -.141E+02   0.644E+01 -.100E+03 0.904E+01   0.565E+00 -.101E+01 0.493E+01   0.422E-04 0.802E-03 0.436E-04
   -.402E+01 -.794E+02 -.166E+01   0.339E+01 0.787E+02 -.325E+01   0.568E+00 0.597E+00 0.466E+01   0.827E-05 -.417E-03 -.220E-03
   -.389E+01 0.105E+03 0.188E+02   0.334E+01 -.104E+03 -.139E+02   0.469E+00 -.896E+00 -.466E+01   -.127E-05 0.687E-03 0.903E-04
   -.362E+00 0.111E+03 0.127E+01   0.333E+00 -.111E+03 -.980E+00   -.156E-01 0.759E+00 -.201E+00   0.776E-05 0.143E-03 0.693E-06
   -.184E+00 -.104E+03 0.818E+01   0.138E+00 0.104E+03 -.855E+01   0.184E-02 -.751E+00 0.303E+00   0.165E-04 -.846E-04 0.109E-03
   0.520E+00 0.108E+03 0.671E+01   -.514E+00 -.108E+03 -.697E+01   -.734E-01 0.898E+00 0.180E+00   -.174E-04 0.432E-04 -.269E-04
   0.591E+00 -.105E+03 -.125E+00   -.586E+00 0.105E+03 0.392E+00   -.620E-01 -.890E+00 -.187E+00   -.963E-05 -.778E-04 0.759E-04
   -.992E-01 -.591E+02 0.648E+01   0.108E+00 0.588E+02 -.589E+01   -.200E-01 0.863E+00 -.627E+00   0.384E-05 -.902E-04 0.783E-04
   -.102E+00 0.701E+02 -.834E+00   0.113E+00 -.698E+02 0.295E+00   -.194E-01 -.771E+00 0.564E+00   0.381E-05 -.206E-04 -.462E-04
   0.906E-01 -.570E+02 0.132E+01   -.853E-01 0.566E+02 -.185E+01   -.175E-01 0.760E+00 0.548E+00   -.738E-05 -.545E-04 0.604E-04
   0.695E-01 0.705E+02 0.293E+01   -.525E-01 -.701E+02 -.240E+01   -.234E-01 -.769E+00 -.553E+00   -.923E-05 0.113E-04 0.178E-04
   -.592E-02 0.271E+02 -.734E+00   0.104E-01 -.271E+02 0.738E+00   -.822E-02 -.689E-01 0.695E-01   0.191E-06 0.551E-04 0.161E-04
   -.159E-01 -.150E+02 0.436E+00   0.175E-01 0.149E+02 -.431E+00   -.623E-02 0.740E-01 -.767E-01   -.117E-05 0.443E-04 0.383E-05
   0.162E-01 0.271E+02 -.116E+01   -.150E-01 -.271E+02 0.116E+01   -.623E-02 -.646E-01 -.768E-01   -.240E-05 0.523E-04 0.433E-04
   0.392E-01 -.152E+02 0.120E+01   -.360E-01 0.152E+02 -.119E+01   -.675E-02 0.695E-01 0.703E-01   -.247E-05 0.208E-04 0.124E-04
   -.420E+01 -.687E+02 0.101E+02   0.367E+01 0.681E+02 -.524E+01   0.512E+00 0.233E+00 -.464E+01   0.142E-04 -.464E-03 -.184E-04
   -.406E+01 0.859E+02 -.148E+02   0.349E+01 -.853E+02 0.100E+02   0.543E+00 -.355E+00 0.461E+01   0.129E-04 0.546E-04 -.191E-04
   -.433E+01 -.766E+02 -.274E+02   0.372E+01 0.760E+02 0.225E+02   0.577E+00 0.339E+00 0.464E+01   0.139E-04 -.418E-03 -.178E-04
   -.336E+01 0.893E+02 0.213E+02   0.278E+01 -.886E+02 -.164E+02   0.547E+00 -.479E+00 -.465E+01   0.118E-04 0.256E-03 0.181E-03
   -.230E+00 0.106E+03 -.441E+01   0.193E+00 -.106E+03 0.465E+01   -.530E-02 0.885E+00 -.173E+00   0.550E-05 -.356E-04 -.634E-04
   -.520E+00 -.907E+02 0.344E+01   0.460E+00 0.914E+02 -.368E+01   0.838E-02 -.872E+00 0.190E+00   0.130E-04 -.278E-03 -.537E-04
   0.616E-01 0.107E+03 -.689E+00   -.767E-01 -.108E+03 0.428E+00   -.294E-01 0.881E+00 0.197E+00   -.264E-05 0.260E-05 -.282E-04
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   0.554E+02 -.119E+03 -.804E+01   -.610E+02 0.122E+03 0.108E+02   0.599E+01 -.349E+01 -.312E+01   0.401E-04 0.177E-03 -.210E-03
   0.556E+02 -.111E+03 0.267E+02   -.614E+02 0.115E+03 -.298E+02   0.598E+01 -.347E+01 0.347E+01   0.203E-04 0.448E-04 -.135E-03
   0.561E+02 -.113E+03 -.178E+02   -.615E+02 0.116E+03 0.204E+02   0.599E+01 -.351E+01 -.298E+01   -.864E-05 -.162E-04 0.439E-04
   0.578E+02 -.111E+03 0.110E+02   -.640E+02 0.114E+03 -.144E+02   0.624E+01 -.360E+01 0.347E+01   -.895E-04 0.627E-04 0.102E-03
   0.546E+02 -.123E+03 -.188E+02   -.598E+02 0.127E+03 0.213E+02   0.590E+01 -.342E+01 -.295E+01   -.369E-04 0.466E-03 0.993E-04
   0.552E+02 -.124E+03 0.168E+02   -.614E+02 0.128E+03 -.200E+02   0.625E+01 -.359E+01 0.343E+01   -.102E-03 0.502E-03 -.219E-04
   0.324E+01 -.430E+02 0.818E+01   -.365E+01 0.481E+02 -.113E+02   0.377E+00 -.487E+01 0.299E+01   0.120E-04 0.292E-03 0.168E-03
   0.347E+02 -.130E+02 -.686E+02   -.379E+02 0.135E+02 0.729E+02   0.323E+01 -.517E+00 -.433E+01   -.910E-04 0.157E-03 0.460E-03
   -.609E+02 -.915E+01 -.434E+02   0.658E+02 0.885E+01 0.452E+02   -.499E+01 0.462E+00 -.172E+01   0.206E-03 0.187E-03 0.394E-03
   -.584E+02 -.233E+02 -.426E+02   0.633E+02 0.228E+02 0.444E+02   -.500E+01 0.332E+00 -.175E+01   0.173E-03 0.239E-05 0.452E-03
   0.378E+02 -.263E+02 -.679E+02   -.411E+02 0.260E+02 0.721E+02   0.332E+01 0.369E+00 -.433E+01   -.108E-03 0.121E-04 0.572E-03
   0.127E+02 0.132E+01 0.140E+02   -.138E+02 -.607E+01 -.175E+02   0.103E+01 0.449E+01 0.335E+01   -.197E-04 -.855E-04 0.165E-03
   -.792E+01 -.381E+02 -.138E+02   0.890E+01 0.429E+02 0.173E+02   -.976E+00 -.452E+01 -.338E+01   -.265E-04 -.158E-04 0.152E-04
   -.496E+02 -.619E+01 0.589E+02   0.536E+02 0.584E+01 -.621E+02   -.419E+01 0.537E+00 0.316E+01   -.529E-05 -.143E-03 -.791E-04
   0.481E+02 -.141E+02 0.532E+02   -.523E+02 0.152E+02 -.562E+02   0.427E+01 -.121E+01 0.311E+01   -.296E-04 -.146E-03 -.319E-04
   0.514E+02 -.239E+02 0.548E+02   -.557E+02 0.236E+02 -.579E+02   0.437E+01 0.391E+00 0.316E+01   -.965E-05 0.360E-04 -.283E-03
   -.476E+02 -.235E+02 0.594E+02   0.518E+02 0.235E+02 -.626E+02   -.426E+01 -.140E+00 0.312E+01   -.120E-04 0.180E-04 -.282E-03
   0.167E+01 0.794E+01 -.113E+02   -.140E+01 -.130E+02 0.145E+02   -.299E+00 0.482E+01 -.316E+01   -.169E-04 0.844E-04 -.239E-03
   -.400E+02 -.251E+02 0.285E+01   0.419E+02 0.274E+02 -.293E+01   -.193E+01 -.228E+01 0.908E-01   0.100E-03 0.171E-03 -.404E-04
   -.356E+02 -.848E+01 0.589E+01   0.371E+02 0.592E+01 -.612E+01   -.157E+01 0.254E+01 0.242E+00   0.778E-04 0.198E-04 -.135E-03
   0.943E+02 -.999E+02 -.208E+02   -.112E+03 0.101E+03 0.122E+02   0.181E+02 -.166E+01 0.896E+01   0.686E-03 0.643E-03 0.865E-03
   0.858E+02 -.851E+02 0.235E+01   -.100E+03 0.858E+02 0.941E+01   0.146E+02 -.715E+00 -.119E+02   -.320E-03 0.232E-03 -.105E-02
   -.180E+02 -.105E+03 -.133E+03   0.188E+02 0.107E+03 0.135E+03   -.852E+00 -.264E+01 -.189E+01   0.214E-03 0.142E-02 0.148E-02
   0.353E+00 -.462E+02 -.125E+03   0.984E-01 0.441E+02 0.127E+03   -.444E+00 0.266E+01 -.187E+01   0.600E-04 -.515E-03 0.160E-02
   0.195E+01 -.972E+02 0.124E+03   -.167E+01 0.997E+02 -.126E+03   -.399E+00 -.278E+01 0.186E+01   -.990E-04 -.257E-03 -.266E-03
   0.203E+02 -.359E+02 0.130E+03   -.203E+02 0.335E+02 -.132E+03   -.598E-01 0.282E+01 0.185E+01   -.668E-04 0.183E-03 -.106E-02
 -----------------------------------------------------------------------------------------------
   0.485E+03 0.290E+01 0.612E+01   0.306E-12 0.476E-12 0.000E+00   -.485E+03 -.285E+01 -.607E+01   0.902E-03 0.178E-01 0.129E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.003493     -0.017178      0.082620
      0.00000     12.39458      3.05075        -0.003812      0.036373     -0.087105
      1.93346     10.46111      5.78509        -0.002443     -0.028683     -0.080332
      1.93346     12.39458      1.68358        -0.003149      0.032954      0.076086
     -0.01669     18.25659      4.47706        -0.039925     -0.221325      0.235930
     -0.01023      4.62736      2.98680        -0.102760     -0.103385     -0.169577
      1.92642     18.23598      5.76108        -0.058595     -0.118237     -0.244915
      1.93354      4.62485      1.70220        -0.078482      0.021365      0.257501
     -0.01036      6.52281      4.41851        -0.044198      0.164964      0.088375
     -0.01211     16.34406      3.05346        -0.044346     -0.172390     -0.066075
      1.92405      6.52840      5.78098        -0.067514      0.178093     -0.078107
      1.92190     16.32921      1.68719        -0.057097     -0.167431      0.079596
      0.00000     14.32804      4.41792        -0.011013      0.471953     -0.039938
      0.00000      8.52765      3.05075        -0.008716     -0.414340      0.024481
      1.93346     14.32804      5.78509        -0.012164      0.392681      0.021887
      1.93346      8.52765      1.68358        -0.006416     -0.383811     -0.023952
      0.00000     10.46111      9.88659        -0.003728     -0.027360      0.072898
      0.00000     12.39458      8.51942        -0.004702      0.031433     -0.072153
      1.93346     10.46111     11.25376        -0.005125     -0.033732     -0.072730
      1.93346     12.39458      7.15225        -0.003567      0.032925      0.079057
     -0.01862     18.24271      9.92912        -0.015736     -0.341326      0.249227
     -0.01535      4.62174      8.47411        -0.027256      0.258797     -0.217722
      1.91707     18.23902     11.22156        -0.031458     -0.279779     -0.245419
      1.92082      4.61895      7.18334        -0.034530      0.230785      0.240297
     -0.01098      6.52604      9.88912        -0.042294      0.184225      0.060995
     -0.01152     16.33262      8.51734        -0.051141     -0.182923     -0.051429
      1.92282      6.52742     11.24947        -0.044525      0.176502     -0.063202
      1.92363     16.32536      7.15700        -0.042706     -0.190250      0.098161
      0.00000     14.32804      9.88659        -0.008690      0.418640     -0.039089
      0.00000      8.52765      8.51942        -0.009350     -0.406642      0.042186
      1.93346     14.32804     11.25376        -0.011657      0.394841      0.033404
      1.93346      8.52765      7.15225        -0.013218     -0.390179     -0.027562
      0.00000     10.46111     15.35526        -0.004597     -0.029147      0.081892
      0.00000     12.39458     13.98809        -0.003882      0.033485     -0.075983
      1.93346     10.46111      0.31642        -0.003990     -0.020647     -0.084776
      1.93346     12.39458     12.62092        -0.005058      0.030933      0.082642
     -0.01759     18.24144     15.39345        -0.009311     -0.401468      0.250070
     -0.01568      4.61940     13.94761        -0.011680      0.349127     -0.236480
      1.91685     18.24013      0.28085        -0.020625     -0.334112     -0.255197
      1.91861      4.61780     12.65482        -0.023191      0.290451      0.244870
     -0.01023      6.52657     15.35851        -0.054295      0.177646      0.043862
     -0.01149     16.32944     13.98509        -0.042252     -0.178307     -0.054921
      1.92574      6.53276      0.30812        -0.056888      0.201370     -0.097597
      1.92192     16.32722     12.62421        -0.041056     -0.183805      0.076761
      0.00000     14.32804     15.35526        -0.009696      0.406821     -0.027659
      0.00000      8.52765     13.98809        -0.006826     -0.398518      0.032622
      1.93346     14.32804      0.31642        -0.018709      0.412928      0.027929
      1.93346      8.52765     12.62092        -0.010464     -0.402361     -0.022327
      3.86693     10.46111      4.41792        -0.004147     -0.016283      0.072118
      3.86693     12.39458      3.05075        -0.003863      0.030952     -0.073860
      5.80039     10.46111      5.78509        -0.004784     -0.029470     -0.078059
      5.80039     12.39458      1.68358        -0.004965      0.033500      0.073265
      3.84715     18.23944      4.44962         0.024595     -0.388190      0.290290
      3.85168      4.62285      3.01763        -0.018823      0.300605     -0.257025
      5.77072     18.23982      5.75995         0.015591     -0.329784     -0.271460
      5.77534      4.63151      1.71238        -0.011447      0.103478      0.191325
      3.85537      6.52988      4.42249        -0.047107      0.185903      0.063880
      3.85595     16.32847      3.04636        -0.047790     -0.182147     -0.058851
      5.78860      6.52720      5.77999        -0.023674      0.174960     -0.077911
      5.78865     16.32853      1.68666        -0.009860     -0.157455      0.076582
      3.86693     14.32804      4.41792        -0.009621      0.417661     -0.038239
      3.86693      8.52765      3.05075        -0.009693     -0.390146      0.029007
      5.80039     14.32804      5.78509        -0.010409      0.394708      0.030275
      5.80039      8.52765      1.68358        -0.014203     -0.392086     -0.038772
      3.86693     10.46111      9.88659        -0.003402     -0.027395      0.070737
      3.86693     12.39458      8.51942        -0.003206      0.029198     -0.068766
      5.80039     10.46111     11.25376        -0.002670     -0.032419     -0.071639
      5.80039     12.39458      7.15225        -0.004155      0.032833      0.075313
      3.84725     18.23950      9.92213        -0.006551     -0.408187      0.267543
      3.85025      4.61992      8.48133        -0.009457      0.371033     -0.255670
      5.77855     18.23927     11.22114        -0.012675     -0.334080     -0.254506
      5.78190      4.61961      7.18528        -0.020770      0.261112      0.225750
      3.85570      6.52822      9.88980        -0.040858      0.184173      0.054958
      3.85443     16.32668      8.51762        -0.036490     -0.184072     -0.044382
      5.78888      6.52712     11.24934        -0.034321      0.174895     -0.063090
      5.78755     16.32523      7.15810        -0.037030     -0.167392      0.070054
      3.86693     14.32804      9.88659        -0.013334      0.395847     -0.025339
      3.86693      8.52765      8.51942        -0.010619     -0.401762      0.039340
      5.80039     14.32804     11.25376        -0.011086      0.397251      0.034265
      5.80039      8.52765      7.15225        -0.005487     -0.395931     -0.036620
      3.86693     10.46111     15.35526        -0.003220     -0.029036      0.081074
      3.86693     12.39458     13.98809        -0.003966      0.031763     -0.074025
      5.80039     10.46111      0.31642        -0.002973     -0.019643     -0.079001
      5.80039     12.39458     12.62092        -0.003046      0.029992      0.081897
      3.84886     18.23912     15.39030         0.001789     -0.437579      0.263428
      3.85054      4.61900     13.95081        -0.008032      0.399385     -0.263730
      5.78075     18.24040      0.28047        -0.012484     -0.360567     -0.256671
      5.78280      4.61824     12.65592        -0.019627      0.310563      0.237233
      3.85532      6.53094     15.35464        -0.035952      0.175512      0.035409
      3.85516     16.32669     13.98449        -0.041641     -0.173469     -0.050367
      5.78601      6.53177      0.30674        -0.047646      0.200256     -0.083683
      5.78818     16.32696     12.62477        -0.037018     -0.177222      0.068886
      3.86693     14.32804     15.35526        -0.011244      0.401254     -0.022208
      3.86693      8.52765     13.98809        -0.014546     -0.376194      0.009494
      5.80039     14.32804      0.31642        -0.004881      0.409411      0.027303
      5.80039      8.52765     12.62092        -0.010009     -0.407492     -0.022752
      6.87942     24.99000      8.67520         0.321895     -0.012921     -0.132218
     -0.09802      2.95519      3.36723         2.844922      1.763073      1.970789
      1.88357      2.97298      1.26664         1.929644      1.296272     -1.288511
     -0.04912      2.97951      8.90866         0.078120      0.064271      0.313654
      1.88168      2.97719      6.74521         0.601370      0.390382     -0.579085
     -0.03908      2.98352     14.38855        -0.369186     -0.260176      0.107415
      1.88327      2.97763     12.21803         0.356794      0.197881     -0.437501
      3.82895      2.98570      3.45646        -0.331079     -0.178389      0.139975
      5.73507      2.98000      1.28135         0.264807      0.361857     -0.431694
      3.83254      2.98643      8.92577        -0.481819     -0.342869      0.061306
      5.74639      2.97797      6.75049         0.204829      0.134549     -0.360934
      3.83507      2.98690     14.39648        -0.605657     -0.434153      0.020577
      5.74862      2.97842     12.21948         0.161708      0.067405     -0.339494
     -0.04585     19.92099      4.10264         0.660692     -0.514578     -0.675234
      1.88401     19.88161      6.20280         1.643214     -1.067295      1.154449
     -0.03558     19.88343      9.50239        -0.175314      0.103413     -0.219626
      1.88051     19.87768     11.66168         0.550090     -0.324413      0.567434
     -0.03227     19.87778     14.95665        -0.434658      0.311870     -0.097487
      1.88144     19.87777      0.72164         0.290986     -0.134128      0.416554
      3.83269     19.87429      4.01011        -0.433392      0.309177     -0.079706
      5.72310     19.87474      6.21397        -0.191899      0.113021      0.144773
      3.83667     19.87263      9.48300        -0.497190      0.376684     -0.074287
      5.74148     19.87597     11.66293         0.106682     -0.034404      0.330095
      3.83781     19.87160     14.94767        -0.636839      0.469267     -0.016438
      5.74751     19.87687      0.72041         0.081563      0.004370      0.299073
      6.92424      2.60070      2.89748        -2.610004     -1.404146     -1.522863
      1.14943      2.58655      1.70637        -1.844250     -1.065446      0.893542
      6.90453      2.56467      8.47785         0.014206     -0.038142      0.151286
      1.11850      2.56676      7.17837        -0.518169     -0.338846      0.121750
      6.89952      2.55749     13.96848         0.438482      0.198106      0.370943
      1.11158      2.56384     12.64705        -0.273130     -0.196437     -0.014592
      3.03632      2.55747      3.03942         0.373201      0.166726      0.337959
      4.96084      2.56907      1.71408        -0.178640     -0.127810     -0.039296
      3.03279      2.55226      8.51637         0.543260      0.259467      0.416635
      4.96969      2.56298      7.17905        -0.116399     -0.104215     -0.096576
      3.03028      2.55260     13.98789         0.659471      0.326625      0.469750
      4.97112      2.56199     12.64762        -0.075888     -0.081871     -0.117731
      6.92830     20.30912      4.55946        -0.598292      0.374304      0.186056
      1.14656     20.27511      5.76092        -1.525350      0.917751     -0.719516
      6.91027     20.30676      9.92414         0.236253     -0.081235     -0.269373
      1.11814     20.29102     11.22654        -0.461658      0.313722     -0.099535
      6.90321     20.30667     15.37111         0.488479     -0.228740     -0.395519
      1.11030     20.29184      0.28794        -0.212073      0.166566      0.041890
      3.03799     20.30560      4.42765         0.467388     -0.214970     -0.394440
      4.94739     20.29316      5.76024         0.273606     -0.111588      0.313156
      3.03508     20.30991      9.88581         0.550539     -0.263223     -0.426149
      4.96619     20.29356     11.22812        -0.026673      0.056188      0.145298
      3.03143     20.30688     15.35347         0.683644     -0.338387     -0.483317
      4.96918     20.29437      0.28994        -0.000018      0.045590      0.158402
      6.43520     27.07369     10.48508        -0.032956      0.249673     -0.098991
      5.84972     26.25120     11.95032         0.013631     -0.057911     -0.116965
      7.55582     26.05363     11.43070        -0.078199      0.157819      0.084686
      7.38807     23.67251     11.35354        -0.091361     -0.160333      0.082359
      5.66836     23.67487     11.86229         0.000664      0.058006     -0.077425
      6.14383     22.88706     10.33951        -0.076744     -0.261468     -0.132408
      6.25736     27.17596      7.13585         0.000128      0.246823      0.137107
      6.95871     26.20813      5.81097        -0.117380      0.187402     -0.014013
      5.19948     26.56420      5.84247         0.056134     -0.102047      0.105857
      5.01278     23.83319      5.76461         0.061569      0.083645      0.101633
      6.80438     23.93842      5.75430        -0.115260     -0.171026     -0.048433
      5.96278     23.00642      7.02384        -0.035418     -0.269916      0.125931
      0.08749     26.15698      8.63277        -0.033423      0.025976      0.014617
      7.63814     23.70136      8.55974        -0.022869     -0.019073      0.013685
      6.13423     24.99603     10.24168         0.204752     -0.115658      0.405646
      5.87532     25.10439      7.26336         0.212574     -0.080988     -0.172015
      6.50915     26.15443     11.06640        -0.051214     -0.392261      0.222302
      6.33999     23.74125     10.98697         0.007029      0.493204      0.177104
      6.07440     26.32544      6.47926        -0.122823     -0.320086     -0.384333
      5.90768     23.90753      6.41405        -0.103966      0.427865     -0.299878
 -----------------------------------------------------------------------------------
    total drift:                               -0.000351      0.065784      0.052736


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -891.9390526196 eV

  energy  without entropy=     -891.9794118664  energy(sigma->0) =     -891.95250570
 
 d Force = 0.1140867E+00[-0.564E+00, 0.793E+00]  d Energy = 0.1595478E+00-0.455E-01
 d Force =-0.1314189E+03[-0.135E+03,-0.128E+03]  d Ewald  =-0.1313567E+03-0.621E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.159548  1 .order   -0.114087   -0.792530    0.564357
  (g-gl).g = 0.950E+00      g.g   = 0.104E+01  gl.gl    = 0.318E+01
 g(Force)  = 0.104E+01   g(Stress)= 0.000E+00 ortho     = 0.313E-02
 gamma     =   0.29888
 trial     =   0.75976
 opt step  =   0.47933  (harmonic =   0.44376) maximal distance =0.03131310
 next E    =  -892.040921   (d E  =  -0.26142)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3074868E-01  (-0.2133042E+01)
 number of electron     595.9999598 magnetization 
 augmentation part       -4.9304256 magnetization 

  free energy =  -0.891969791619E+03  energy without entropy=  -0.892011362284E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.7725437E-01  (-0.8803767E-01)
 number of electron     595.9999597 magnetization 
 augmentation part       -4.9270250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7140
  0.7140

  free energy =  -0.892047045992E+03  energy without entropy=  -0.892086934742E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.4163646E-02  (-0.3811078E-02)
 number of electron     595.9999597 magnetization 
 augmentation part       -4.9204531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8289
  0.8289  0.8289

  free energy =  -0.892042882346E+03  energy without entropy=  -0.892083752729E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   4)  ---------------------------------------



 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.4052696E-03  (-0.4165480E-02)
 number of electron     595.9999597 magnetization 
 augmentation part       -4.9264947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8698
  1.1362  1.1362  0.3370

  free energy =  -0.892043287616E+03  energy without entropy=  -0.892083563797E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.3100467E-02  (-0.1427534E-02)
 number of electron     595.9999597 magnetization 
 augmentation part       -4.9261603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9995
  1.7679  1.0071  0.9074  0.3154

  free energy =  -0.892040187149E+03  energy without entropy=  -0.892081342027E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2793387E-03  (-0.3324067E-03)
 number of electron     595.9999597 magnetization 
 augmentation part       -4.9275564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9262
  2.0675  0.9040  0.9040  0.3252  0.4302

  free energy =  -0.892040466487E+03  energy without entropy=  -0.892079939784E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1948619E-03  (-0.1750423E-03)
 number of electron     595.9999597 magnetization 
 augmentation part       -4.9261703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9037
  2.1861  0.8908  0.8908  0.7806  0.3369  0.3369

  free energy =  -0.892040271625E+03  energy without entropy=  -0.892080922629E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2415998E-04  (-0.3646433E-04)
 number of electron     595.9999597 magnetization 
 augmentation part       -4.9247756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9574
  2.3094  1.0933  1.0933  0.7661  0.7661  0.3368  0.3368

  free energy =  -0.892040295785E+03  energy without entropy=  -0.892080658222E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.7545765E-05  (-0.1117925E-04)
 number of electron     595.9999597 magnetization 
 augmentation part       -4.9261082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0122
  2.4743  1.3853  1.3853  0.7644  0.7644  0.6443  0.3400  0.3400

  free energy =  -0.892040303331E+03  energy without entropy=  -0.892080552672E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.6644404E-06  (-0.2021005E-05)
 number of electron     595.9999597 magnetization 
 augmentation part       -4.9261082 magnetization 

  free energy =  -0.892040303996E+03  energy without entropy=  -0.892080559755E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6771       2 -87.6771       3 -87.6737       4 -87.6735       5 -87.6586
       6 -87.6406       7 -87.6211       8 -87.6396       9 -87.5407      10 -87.5476
      11 -87.5262      12 -87.5272      13 -87.6842      14 -87.6822      15 -87.6777
      16 -87.6824      17 -87.6705      18 -87.6710      19 -87.6700      20 -87.6721
      21 -87.6293      22 -87.6289      23 -87.6200      24 -87.6303      25 -87.5252
      26 -87.5288      27 -87.5249      28 -87.5247      29 -87.6760      30 -87.6761
      31 -87.6739      32 -87.6788      33 -87.6712      34 -87.6706      35 -87.6729
      36 -87.6703      37 -87.6367      38 -87.6311      39 -87.6315      40 -87.6314
      41 -87.5282      42 -87.5253      43 -87.5291      44 -87.5227      45 -87.6760
      46 -87.6752      47 -87.6785      48 -87.6747      49 -87.6738      50 -87.6734
      51 -87.6735      52 -87.6729      53 -87.6336      54 -87.6369      55 -87.6325
      56 -87.6308      57 -87.5245      58 -87.5259      59 -87.5273      60 -87.5255
      61 -87.6791      62 -87.6792      63 -87.6769      64 -87.6802      65 -87.6706
      66 -87.6705      67 -87.6704      68 -87.6714      69 -87.6253      70 -87.6272
      71 -87.6248      72 -87.6281      73 -87.5208      74 -87.5184      75 -87.5250
      76 -87.5237      77 -87.6723      78 -87.6763      79 -87.6746      80 -87.6799
      81 -87.6713      82 -87.6713      83 -87.6718      84 -87.6705      85 -87.6321
      86 -87.6320      87 -87.6306      88 -87.6320      89 -87.5162      90 -87.5211
      91 -87.5207      92 -87.5229      93 -87.6766      94 -87.6703      95 -87.6779
      96 -87.6760      97 -86.5184      98 -74.5022      99 -74.5645     100 -74.5646
     101 -74.5682     102 -74.5824     103 -74.5737     104 -74.5895     105 -74.5744
     106 -74.5850     107 -74.5690     108 -74.5950     109 -74.5770     110 -74.5755
     111 -74.5319     112 -74.5762     113 -74.5505     114 -74.6005     115 -74.5815
     116 -74.6052     117 -74.5852     118 -74.5864     119 -74.5690     120 -74.6051
     121 -74.5799     122 -38.6789     123 -38.7112     124 -38.4886     125 -38.5653
     126 -38.4525     127 -38.5425     128 -38.4854     129 -38.5133     130 -38.4461
     131 -38.5103     132 -38.4381     133 -38.5161     134 -38.5461     135 -38.6286
     136 -38.4766     137 -38.5337     138 -38.4648     139 -38.5401     140 -38.4796
     141 -38.4604     142 -38.4400     143 -38.4942     144 -38.4499     145 -38.5104
     146 -35.2572     147 -35.0333     148 -34.8932     149 -34.9414     150 -35.0706
     151 -35.3727     152 -35.2893     153 -34.9024     154 -34.9789     155 -35.0050
     156 -34.9230     157 -35.2517     158 -33.6803     159 -33.6734     160 -66.1863
     161 -66.2136     162 -52.3782     163 -52.4367     164 -52.3832     165 -52.3865
 
 
 
 E-fermi :   1.6667     XC(G=0):  -6.8616     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.2809      2.00000
      2     -19.2620      2.00000
      3     -19.2315      2.00000
      4     -19.2281      2.00000
      5     -19.2204      2.00000
      6     -19.2203      2.00000
      7     -18.9161      2.00000
      8     -18.8957      2.00000
      9     -18.8875      2.00000
     10     -18.8802      2.00000
     11     -18.8794      2.00000
     12     -18.8791      2.00000
     13     -18.8753      2.00000
     14     -18.8721      2.00000
     15     -18.8541      2.00000
     16     -18.8468      2.00000
     17     -18.8440      2.00000
     18     -18.8439      2.00000
     19     -18.5718      2.00000
     20     -18.5668      2.00000
     21     -18.5651      2.00000
     22     -18.5628      2.00000
     23     -18.5517      2.00000
     24     -18.5514      2.00000
     25     -15.7491      2.00000
     26     -15.4951      2.00000
     27     -10.7346      2.00000
     28     -10.6736      2.00000
     29     -10.1908      2.00000
     30      -9.7671      2.00000
     31      -9.7234      2.00000
     32      -9.7221      2.00000
     33      -9.3288      2.00000
     34      -9.3241      2.00000
     35      -9.3023      2.00000
     36      -8.9235      2.00000
     37      -8.9189      2.00000
     38      -8.9164      2.00000
     39      -8.6947      2.00000
     40      -8.4462      2.00000
     41      -8.4443      2.00000
     42      -8.3506      2.00000
     43      -8.3498      2.00000
     44      -8.3320      2.00000
     45      -8.1981      2.00000
     46      -8.1961      2.00000
     47      -8.1035      2.00000
     48      -8.1017      2.00000
     49      -8.0110      2.00000
     50      -8.0082      2.00000
     51      -8.0079      2.00000
     52      -8.0069      2.00000
     53      -8.0045      2.00000
     54      -8.0033      2.00000
     55      -7.9728      2.00000
     56      -7.9464      2.00000
     57      -7.9451      2.00000
     58      -7.8709      2.00000
     59      -7.8655      2.00000
     60      -7.7277      2.00000
     61      -7.7235      2.00000
     62      -7.7226      2.00000
     63      -7.7153      2.00000
     64      -7.5930      2.00000
     65      -7.5904      2.00000
     66      -7.5008      2.00000
     67      -7.4999      2.00000
     68      -7.4951      2.00000
     69      -7.4910      2.00000
     70      -7.3415      2.00000
     71      -7.1685      2.00000
     72      -7.1654      2.00000
     73      -7.0946      2.00000
     74      -7.0888      2.00000
     75      -7.0871      2.00000
     76      -7.0848      2.00000
     77      -6.8132      2.00000
     78      -6.8094      2.00000
     79      -6.7783      2.00000
     80      -6.7352      2.00000
     81      -6.7327      2.00000
     82      -6.7177      2.00000
     83      -6.7133      2.00000
     84      -6.6138      2.00000
     85      -6.6082      2.00000
     86      -6.5432      2.00000
     87      -6.5371      2.00000
     88      -6.5365      2.00000
     89      -6.5332      2.00000
     90      -6.3973      2.00000
     91      -6.3234      2.00000
     92      -6.0672      2.00000
     93      -5.9933      2.00000
     94      -5.9857      2.00000
     95      -5.9403      2.00000
     96      -5.9375      2.00000
     97      -5.9349      2.00000
     98      -5.9308      2.00000
     99      -5.7601      2.00000
    100      -5.7576      2.00000
    101      -5.6741      2.00000
    102      -5.6717      2.00000
    103      -5.4865      2.00000
    104      -5.3743      2.00000
    105      -5.3734      2.00000
    106      -5.3381      2.00000
    107      -5.3354      2.00000
    108      -5.3317      2.00000
    109      -5.3271      2.00000
    110      -5.2728      2.00000
    111      -5.2591      2.00000
    112      -5.1094      2.00000
    113      -5.1088      2.00000
    114      -5.1075      2.00000
    115      -5.1065      2.00000
    116      -4.9555      2.00000
    117      -4.9478      2.00000
    118      -4.9389      2.00000
    119      -4.9307      2.00000
    120      -4.9239      2.00000
    121      -4.9224      2.00000
    122      -4.9118      2.00000
    123      -4.9033      2.00000
    124      -4.8966      2.00000
    125      -4.8894      2.00000
    126      -4.8562      2.00000
    127      -4.8301      2.00000
    128      -4.7654      2.00000
    129      -4.7560      2.00000
    130      -4.7534      2.00000
    131      -4.7463      2.00000
    132      -4.4496      2.00000
    133      -4.4370      2.00000
    134      -4.4217      2.00000
    135      -4.4096      2.00000
    136      -4.2335      2.00000
    137      -4.1680      2.00000
    138      -4.1640      2.00000
    139      -4.1411      2.00000
    140      -4.1311      2.00000
    141      -4.1053      2.00000
    142      -4.1024      2.00000
    143      -4.1003      2.00000
    144      -4.0982      2.00000
    145      -3.7755      2.00000
    146      -3.7740      2.00000
    147      -3.6125      2.00000
    148      -3.6059      2.00000
    149      -3.5186      2.00000
    150      -3.2582      2.00000
    151      -3.2368      2.00000
    152      -3.2339      2.00000
    153      -3.2049      2.00000
    154      -3.1428      2.00000
    155      -3.0937      2.00000
    156      -2.8893      2.00000
    157      -2.8879      2.00000
    158      -2.8837      2.00000
    159      -2.8809      2.00000
    160      -2.8393      2.00000
    161      -2.8366      2.00000
    162      -2.8333      2.00000
    163      -2.8304      2.00000
    164      -2.7931      2.00000
    165      -2.6828      2.00000
    166      -2.5727      2.00000
    167      -2.5697      2.00000
    168      -2.5652      2.00000
    169      -2.5427      2.00000
    170      -2.5372      2.00000
    171      -2.4408      2.00000
    172      -2.4344      2.00000
    173      -2.4318      2.00000
    174      -2.4249      2.00000
    175      -2.3974      2.00000
    176      -2.3965      2.00000
    177      -2.3434      2.00000
    178      -2.2440      2.00000
    179      -2.2290      2.00000
    180      -2.1787      2.00000
    181      -2.1408      2.00000
    182      -2.1199      2.00000
    183      -2.1113      2.00000
    184      -2.0987      2.00000
    185      -2.0940      2.00000
    186      -2.0903      2.00000
    187      -2.0877      2.00000
    188      -2.0760      2.00000
    189      -2.0730      2.00000
    190      -2.0722      2.00000
    191      -2.0691      2.00000
    192      -2.0581      2.00000
    193      -1.9872      2.00000
    194      -1.9696      2.00000
    195      -1.9607      2.00000
    196      -1.9481      2.00000
    197      -1.9383      2.00000
    198      -1.9347      2.00000
    199      -1.9322      2.00000
    200      -1.9267      2.00000
    201      -1.9243      2.00000
    202      -1.8554      2.00000
    203      -1.8507      2.00000
    204      -1.8127      2.00000
    205      -1.8064      2.00000
    206      -1.8037      2.00000
    207      -1.7966      2.00000
    208      -1.7598      2.00000
    209      -1.7554      2.00000
    210      -1.7518      2.00000
    211      -1.7503      2.00000
    212      -1.7405      2.00000
    213      -1.7361      2.00000
    214      -1.7068      2.00000
    215      -1.7051      2.00000
    216      -1.6680      2.00000
    217      -1.6652      2.00000
    218      -1.6242      2.00000
    219      -1.3925      2.00000
    220      -1.3896      2.00000
    221      -1.3302      2.00000
    222      -1.2528      2.00000
    223      -1.2516      2.00000
    224      -1.2261      2.00000
    225      -1.2255      2.00000
    226      -1.1895      2.00000
    227      -1.1128      2.00000
    228      -1.1080      2.00000
    229      -1.1057      2.00000
    230      -1.1031      2.00000
    231      -1.1006      2.00000
    232      -1.0479      2.00000
    233      -1.0469      2.00000
    234      -1.0153      2.00000
    235      -1.0099      2.00000
    236      -0.9072      2.00000
    237      -0.9046      2.00000
    238      -0.8379      2.00000
    239      -0.8341      2.00000
    240      -0.7868      2.00000
    241      -0.7854      2.00000
    242      -0.7840      2.00000
    243      -0.7831      2.00000
    244      -0.7766      2.00000
    245      -0.7757      2.00000
    246      -0.7536      2.00000
    247      -0.4378      2.00000
    248      -0.4352      2.00000
    249      -0.4337      2.00000
    250      -0.4264      2.00000
    251      -0.4249      2.00000
    252      -0.4237      2.00000
    253      -0.4215      2.00000
    254      -0.4184      2.00000
    255      -0.3597      2.00000
    256      -0.3420      2.00000
    257      -0.3411      2.00000
    258      -0.3044      2.00000
    259      -0.3017      2.00000
    260      -0.1473      2.00000
    261      -0.1387      2.00000
    262      -0.0998      2.00000
    263      -0.0938      2.00000
    264      -0.0893      2.00000
    265      -0.0850      2.00000
    266      -0.0807      2.00000
    267      -0.0647      2.00000
    268      -0.0591      2.00000
    269       0.1265      2.00000
    270       0.1299      2.00000
    271       0.1354      2.00000
    272       0.1371      2.00000
    273       0.1640      2.00000
    274       0.2823      2.00000
    275       0.2859      2.00000
    276       0.3560      2.00000
    277       0.3566      2.00000
    278       0.3824      2.00000
    279       0.3837      2.00000
    280       0.4582      2.00000
    281       0.4598      2.00000
    282       0.5010      2.00000
    283       0.7145      2.00000
    284       0.7579      2.00000
    285       0.7697      2.00000
    286       0.7722      2.00000
    287       0.8401      2.00000
    288       0.8422      2.00000
    289       0.9239      2.00000
    290       0.9271      2.00000
    291       0.9341      2.00000
    292       0.9401      2.00000
    293       1.1917      2.00398
    294       1.2825      2.02047
    295       1.4571      2.05882
    296       1.5017      1.99226
    297       1.5056      1.98295
    298       1.5325      1.89850
    299       2.2469     -0.00032
    300       2.3302     -0.00003
    301       2.3350     -0.00002
    302       2.3535     -0.00001
    303       2.5510     -0.00000
    304       2.5540     -0.00000
    305       2.6400     -0.00000
    306       2.6435     -0.00000
    307       2.7075     -0.00000
    308       2.8730     -0.00000
    309       2.8794     -0.00000
    310       2.9550     -0.00000
    311       3.1137     -0.00000
    312       3.1983     -0.00000
    313       3.2008     -0.00000
    314       3.2215     -0.00000
    315       3.2227     -0.00000
    316       3.3496     -0.00000
    317       3.3511     -0.00000
    318       3.3887     -0.00000
    319       3.3955     -0.00000
    320       3.3988     -0.00000
    321       3.3998     -0.00000
    322       3.4103     -0.00000
    323       3.4119     -0.00000
    324       3.4731     -0.00000
    325       3.4771     -0.00000
    326       3.5264     -0.00000
    327       3.5281     -0.00000
    328       3.5290     -0.00000
    329       3.5302     -0.00000
    330       3.5471     -0.00000
    331       3.5931     -0.00000
    332       3.5995     -0.00000
    333       3.6074     -0.00000
    334       3.6100     -0.00000
    335       3.6142     -0.00000
    336       3.6159     -0.00000
    337       3.6930     -0.00000
    338       3.6948     -0.00000
    339       3.7308     -0.00000
    340       3.7326     -0.00000
    341       3.8463     -0.00000
    342       3.8520     -0.00000
    343       3.9661     -0.00000
    344       3.9759     -0.00000
    345       4.0372     -0.00000
    346       4.0602     -0.00000
    347       4.0877     -0.00000
    348       4.0912     -0.00000
    349       4.1073     -0.00000
    350       4.1352     -0.00000
    351       4.1385     -0.00000
    352       4.1402     -0.00000
    353       4.1413     -0.00000
    354       4.1991     -0.00000
    355       4.3408     -0.00000
    356       4.4154     -0.00000
    357       4.5520     -0.00000
    358       4.5542     -0.00000
    359       4.5559     -0.00000
    360       4.5568     -0.00000
    361       4.5575     -0.00000
    362       4.5599     -0.00000
    363       4.5630     -0.00000
    364       4.6937     -0.00000
    365       4.7034     -0.00000
    366       4.7064     -0.00000
    367       4.7727     -0.00000
    368       4.7782     -0.00000
    369       4.7838     -0.00000
    370       4.7881     -0.00000
    371       4.8591     -0.00000
    372       4.8610     -0.00000
    373       4.9072     -0.00000
    374       4.9146     -0.00000
    375       4.9271     -0.00000
    376       4.9865     -0.00000
    377       4.9944     -0.00000
    378       4.9984     -0.00000
    379       4.9997     -0.00000
    380       5.0049     -0.00000
    381       5.1051     -0.00000
    382       5.1087     -0.00000
    383       5.1241     -0.00000
    384       5.1469     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.1907      2.00000
      2     -19.1684      2.00000
      3     -19.1359      2.00000
      4     -19.1261      2.00000
      5     -19.1246      2.00000
      6     -19.1232      2.00000
      7     -19.1162      2.00000
      8     -19.1153      2.00000
      9     -19.1139      2.00000
     10     -19.1117      2.00000
     11     -19.1065      2.00000
     12     -19.1047      2.00000
     13     -18.6918      2.00000
     14     -18.6678      2.00000
     15     -18.6541      2.00000
     16     -18.6501      2.00000
     17     -18.6465      2.00000
     18     -18.6428      2.00000
     19     -18.6393      2.00000
     20     -18.6373      2.00000
     21     -18.6363      2.00000
     22     -18.6301      2.00000
     23     -18.6297      2.00000
     24     -18.6200      2.00000
     25     -15.7491      2.00000
     26     -15.4951      2.00000
     27     -10.7345      2.00000
     28     -10.6736      2.00000
     29      -9.6626      2.00000
     30      -9.6602      2.00000
     31      -9.2521      2.00000
     32      -9.2439      2.00000
     33      -9.2203      2.00000
     34      -9.2192      2.00000
     35      -9.2181      2.00000
     36      -9.2164      2.00000
     37      -8.9203      2.00000
     38      -8.8403      2.00000
     39      -8.8372      2.00000
     40      -8.8336      2.00000
     41      -8.8270      2.00000
     42      -8.8124      2.00000
     43      -8.8032      2.00000
     44      -8.4641      2.00000
     45      -8.4620      2.00000
     46      -8.4576      2.00000
     47      -8.4499      2.00000
     48      -8.3319      2.00000
     49      -8.2367      2.00000
     50      -8.2293      2.00000
     51      -8.0370      2.00000
     52      -8.0357      2.00000
     53      -8.0306      2.00000
     54      -8.0275      2.00000
     55      -7.9485      2.00000
     56      -7.9476      2.00000
     57      -7.9456      2.00000
     58      -7.9435      2.00000
     59      -7.7498      2.00000
     60      -7.7450      2.00000
     61      -7.7374      2.00000
     62      -7.7337      2.00000
     63      -7.5620      2.00000
     64      -7.5543      2.00000
     65      -7.5499      2.00000
     66      -7.5491      2.00000
     67      -7.5487      2.00000
     68      -7.5471      2.00000
     69      -7.5457      2.00000
     70      -7.5448      2.00000
     71      -7.5409      2.00000
     72      -7.5354      2.00000
     73      -6.9815      2.00000
     74      -6.9774      2.00000
     75      -6.9761      2.00000
     76      -6.9682      2.00000
     77      -6.9512      2.00000
     78      -6.9440      2.00000
     79      -6.8270      2.00000
     80      -6.8246      2.00000
     81      -6.8204      2.00000
     82      -6.8156      2.00000
     83      -6.7922      2.00000
     84      -6.7899      2.00000
     85      -6.7847      2.00000
     86      -6.7788      2.00000
     87      -6.4749      2.00000
     88      -6.4743      2.00000
     89      -6.3383      2.00000
     90      -6.3379      2.00000
     91      -6.3176      2.00000
     92      -5.8984      2.00000
     93      -5.8965      2.00000
     94      -5.8589      2.00000
     95      -5.8566      2.00000
     96      -5.7799      2.00000
     97      -5.7759      2.00000
     98      -5.7653      2.00000
     99      -5.7599      2.00000
    100      -5.6934      2.00000
    101      -5.6909      2.00000
    102      -5.6796      2.00000
    103      -5.6725      2.00000
    104      -5.3058      2.00000
    105      -5.2992      2.00000
    106      -5.2909      2.00000
    107      -5.2838      2.00000
    108      -5.2771      2.00000
    109      -5.2727      2.00000
    110      -4.9191      2.00000
    111      -4.9183      2.00000
    112      -4.9175      2.00000
    113      -4.9161      2.00000
    114      -4.8376      2.00000
    115      -4.8243      2.00000
    116      -4.8223      2.00000
    117      -4.8209      2.00000
    118      -4.8171      2.00000
    119      -4.5878      2.00000
    120      -4.5818      2.00000
    121      -4.5134      2.00000
    122      -4.5119      2.00000
    123      -4.5112      2.00000
    124      -4.5095      2.00000
    125      -4.4841      2.00000
    126      -4.4806      2.00000
    127      -4.4777      2.00000
    128      -4.4764      2.00000
    129      -4.4492      2.00000
    130      -4.4363      2.00000
    131      -4.2664      2.00000
    132      -4.2600      2.00000
    133      -4.2576      2.00000
    134      -4.2531      2.00000
    135      -4.2336      2.00000
    136      -4.1408      2.00000
    137      -3.9865      2.00000
    138      -3.9778      2.00000
    139      -3.9722      2.00000
    140      -3.9699      2.00000
    141      -3.9636      2.00000
    142      -3.9607      2.00000
    143      -3.5819      2.00000
    144      -3.5758      2.00000
    145      -3.5371      2.00000
    146      -3.5366      2.00000
    147      -3.5333      2.00000
    148      -3.5329      2.00000
    149      -3.0938      2.00000
    150      -3.0391      2.00000
    151      -3.0280      2.00000
    152      -3.0031      2.00000
    153      -2.9930      2.00000
    154      -2.9923      2.00000
    155      -2.9911      2.00000
    156      -2.9903      2.00000
    157      -2.9870      2.00000
    158      -2.9225      2.00000
    159      -2.9206      2.00000
    160      -2.9190      2.00000
    161      -2.9142      2.00000
    162      -2.8407      2.00000
    163      -2.8371      2.00000
    164      -2.8350      2.00000
    165      -2.8270      2.00000
    166      -2.8248      2.00000
    167      -2.8217      2.00000
    168      -2.7930      2.00000
    169      -2.6835      2.00000
    170      -2.5839      2.00000
    171      -2.5835      2.00000
    172      -2.3825      2.00000
    173      -2.3823      2.00000
    174      -2.3790      2.00000
    175      -2.3764      2.00000
    176      -2.2786      2.00000
    177      -2.2534      2.00000
    178      -2.2238      2.00000
    179      -2.2058      2.00000
    180      -2.2030      2.00000
    181      -2.1947      2.00000
    182      -2.1932      2.00000
    183      -2.1903      2.00000
    184      -2.1810      2.00000
    185      -2.1773      2.00000
    186      -2.1578      2.00000
    187      -2.1220      2.00000
    188      -2.0933      2.00000
    189      -2.0871      2.00000
    190      -2.0849      2.00000
    191      -2.0752      2.00000
    192      -2.0376      2.00000
    193      -2.0296      2.00000
    194      -2.0270      2.00000
    195      -2.0216      2.00000
    196      -2.0192      2.00000
    197      -2.0097      2.00000
    198      -2.0057      2.00000
    199      -2.0015      2.00000
    200      -1.9947      2.00000
    201      -1.9812      2.00000
    202      -1.9368      2.00000
    203      -1.9334      2.00000
    204      -1.9311      2.00000
    205      -1.9286      2.00000
    206      -1.9207      2.00000
    207      -1.8707      2.00000
    208      -1.8622      2.00000
    209      -1.8594      2.00000
    210      -1.8545      2.00000
    211      -1.7928      2.00000
    212      -1.7825      2.00000
    213      -1.7726      2.00000
    214      -1.7686      2.00000
    215      -1.7631      2.00000
    216      -1.7614      2.00000
    217      -1.7562      2.00000
    218      -1.7540      2.00000
    219      -1.7477      2.00000
    220      -1.7359      2.00000
    221      -1.6518      2.00000
    222      -1.6403      2.00000
    223      -1.5508      2.00000
    224      -1.5424      2.00000
    225      -1.5274      2.00000
    226      -1.5264      2.00000
    227      -1.5234      2.00000
    228      -1.5215      2.00000
    229      -1.3481      2.00000
    230      -1.3450      2.00000
    231      -1.3305      2.00000
    232      -1.3288      2.00000
    233      -1.3280      2.00000
    234      -1.3258      2.00000
    235      -1.3248      2.00000
    236      -1.1511      2.00000
    237      -1.1495      2.00000
    238      -1.0511      2.00000
    239      -1.0506      2.00000
    240      -1.0469      2.00000
    241      -1.0460      2.00000
    242      -0.9828      2.00000
    243      -0.9803      2.00000
    244      -0.9777      2.00000
    245      -0.9765      2.00000
    246      -0.9044      2.00000
    247      -0.8936      2.00000
    248      -0.8915      2.00000
    249      -0.8826      2.00000
    250      -0.8755      2.00000
    251      -0.8041      2.00000
    252      -0.8011      2.00000
    253      -0.5375      2.00000
    254      -0.5370      2.00000
    255      -0.5368      2.00000
    256      -0.5348      2.00000
    257      -0.4922      2.00000
    258      -0.4920      2.00000
    259      -0.4914      2.00000
    260      -0.4907      2.00000
    261      -0.4158      2.00000
    262      -0.4149      2.00000
    263      -0.4132      2.00000
    264      -0.4117      2.00000
    265      -0.3975      2.00000
    266      -0.3908      2.00000
    267      -0.2780      2.00000
    268      -0.2745      2.00000
    269      -0.0757      2.00000
    270      -0.0744      2.00000
    271      -0.0699      2.00000
    272      -0.0663      2.00000
    273       0.0055      2.00000
    274       0.0130      2.00000
    275       0.1022      2.00000
    276       0.1037      2.00000
    277       0.1087      2.00000
    278       0.1108      2.00000
    279       0.2069      2.00000
    280       0.2104      2.00000
    281       0.2163      2.00000
    282       0.2220      2.00000
    283       0.3910      2.00000
    284       0.3943      2.00000
    285       0.3970      2.00000
    286       0.3988      2.00000
    287       0.5683      2.00000
    288       0.5714      2.00000
    289       0.6505      2.00000
    290       0.6510      2.00000
    291       0.6546      2.00000
    292       0.6570      2.00000
    293       0.7933      2.00000
    294       0.7963      2.00000
    295       0.7995      2.00000
    296       0.8036      2.00000
    297       1.4666      2.05035
    298       1.5014      1.99304
    299       2.5399     -0.00000
    300       2.5421     -0.00000
    301       2.8466     -0.00000
    302       2.8474     -0.00000
    303       3.1063     -0.00000
    304       3.1094     -0.00000
    305       3.2032     -0.00000
    306       3.2069     -0.00000
    307       3.2118     -0.00000
    308       3.2124     -0.00000
    309       3.2134     -0.00000
    310       3.2149     -0.00000
    311       3.4629     -0.00000
    312       3.4635     -0.00000
    313       3.4644     -0.00000
    314       3.4652     -0.00000
    315       3.5249     -0.00000
    316       3.5326     -0.00000
    317       3.5330     -0.00000
    318       3.5337     -0.00000
    319       3.5992     -0.00000
    320       3.5999     -0.00000
    321       3.6005     -0.00000
    322       3.6019     -0.00000
    323       3.6591     -0.00000
    324       3.6601     -0.00000
    325       3.8654     -0.00000
    326       3.8722     -0.00000
    327       3.8733     -0.00000
    328       3.8752     -0.00000
    329       4.1465     -0.00000
    330       4.1507     -0.00000
    331       4.1537     -0.00000
    332       4.1550     -0.00000
    333       4.2317     -0.00000
    334       4.2391     -0.00000
    335       4.2592     -0.00000
    336       4.2596     -0.00000
    337       4.3274     -0.00000
    338       4.3364     -0.00000
    339       4.3654     -0.00000
    340       4.3683     -0.00000
    341       4.3715     -0.00000
    342       4.3719     -0.00000
    343       4.3727     -0.00000
    344       4.3749     -0.00000
    345       4.5086     -0.00000
    346       4.5098     -0.00000
    347       4.5109     -0.00000
    348       4.5120     -0.00000
    349       4.6686     -0.00000
    350       4.6769     -0.00000
    351       4.7604     -0.00000
    352       4.7643     -0.00000
    353       4.7649     -0.00000
    354       4.7654     -0.00000
    355       4.9130     -0.00000
    356       4.9184     -0.00000
    357       4.9851     -0.00000
    358       4.9898     -0.00000
    359       5.0115     -0.00000
    360       5.0130     -0.00000
    361       5.0134     -0.00000
    362       5.0140     -0.00000
    363       5.0301     -0.00000
    364       5.0308     -0.00000
    365       5.0872     -0.00000
    366       5.0944     -0.00000
    367       5.0960     -0.00000
    368       5.0972     -0.00000
    369       5.1521     -0.00000
    370       5.1526     -0.00000
    371       5.1544     -0.00000
    372       5.1624     -0.00000
    373       5.3303     -0.00000
    374       5.3362     -0.00000
    375       5.3594     -0.00000
    376       5.3595     -0.00000
    377       5.3625     -0.00000
    378       5.3663     -0.00000
    379       5.4730     -0.00000
    380       5.4737     -0.00000
    381       5.4752     -0.00000
    382       5.4781     -0.00000
    383       5.6834     -0.00000
    384       5.6836     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.935  26.420  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.420  36.870  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.935   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.935  -0.000
 -0.000  -0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.934
 -0.000  -0.000   7.935   0.000  -0.000  14.803   0.000  -0.000
 -0.000  -0.001   0.000   7.935  -0.000   0.000  14.804  -0.000
 -0.000  -0.000  -0.000  -0.000   7.934  -0.000  -0.000  14.802
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.002  -0.003  -0.000  -0.001   0.001  -0.000
 -2.059   0.882   0.000  -0.002   0.000   0.000  -0.000   0.000
  0.002   0.000   2.892  -0.002  -0.000  -0.648   0.000   0.000
 -0.003  -0.002  -0.002   2.893   0.000   0.000  -0.647  -0.000
 -0.000   0.000  -0.000   0.000   2.936   0.000  -0.000  -0.653
 -0.001   0.000  -0.648   0.000   0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.647  -0.000  -0.000   0.153   0.000
 -0.000   0.000   0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   18657.04088-25728.91577 16120.72275    64.40098    -2.27909   126.63620
  Hartree 25507.67555-18472.26707 23873.08938    38.83588    -2.81902    84.43830
  E(xc)   -2175.08753 -2171.27107 -2175.99330     0.07270     0.00294     0.13538
  Local  -51583.62504 36921.68958-47569.71675  -100.08890     3.48713  -206.49149
  n-local  2998.69220  3016.57999  2939.54835     0.78119     0.17989     0.98196
  augment  -405.12569  -401.67112  -381.98053    -0.13071     0.08136    -0.20545
  Kinetic  6754.65614  6514.03113  6936.16106    -3.47974    -0.28990    -4.67231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       16.5775124    -59.4733152      4.1819636      0.3914033     -1.6366880      0.8225887
  in kB        7.3532271    -26.3803630      1.8549785      0.1736133     -0.7259798      0.3648727
  external PRESSURE =      -5.7240525 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.557E-02 0.271E+02 0.152E+01   0.890E-02 -.271E+02 -.150E+01   -.674E-02 -.599E-01 0.596E-01   -.269E-07 -.992E-04 0.481E-04
   -.783E-02 -.172E+02 0.173E+01   0.108E-01 0.172E+02 -.176E+01   -.675E-02 0.852E-01 -.618E-01   -.318E-05 0.245E-03 0.104E-03
   0.453E-01 0.271E+02 0.168E+01   -.393E-01 -.271E+02 -.168E+01   -.871E-02 -.683E-01 -.799E-01   -.567E-04 -.105E-03 0.126E-03
   0.612E-01 -.175E+02 0.583E+00   -.564E-01 0.175E+02 -.580E+00   -.804E-02 0.701E-01 0.752E-01   -.497E-04 0.227E-03 0.495E-04
   -.314E+01 -.849E+02 0.372E+02   0.266E+01 0.841E+02 -.320E+02   0.452E+00 0.562E+00 -.496E+01   0.359E-04 0.541E-03 0.793E-03
   -.624E+01 0.997E+02 -.138E+02   0.562E+01 -.990E+02 0.876E+01   0.571E+00 -.651E+00 0.483E+01   0.280E-03 0.931E-03 -.859E-03
   -.331E+01 -.781E+02 -.186E+01   0.270E+01 0.775E+02 -.301E+01   0.575E+00 0.376E+00 0.458E+01   0.895E-04 -.779E-04 -.104E-03
   -.321E+01 0.103E+03 0.191E+02   0.266E+01 -.103E+03 -.142E+02   0.479E+00 -.659E+00 -.458E+01   -.367E-04 -.603E-03 0.111E-02
   -.301E+00 0.110E+03 0.121E+01   0.276E+00 -.111E+03 -.924E+00   -.199E-01 0.780E+00 -.176E+00   0.796E-04 -.214E-02 -.826E-03
   -.166E+00 -.104E+03 0.824E+01   0.123E+00 0.104E+03 -.862E+01   0.113E-02 -.747E+00 0.287E+00   0.724E-04 0.131E-02 0.657E-03
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   0.553E+02 0.124E+03 -.183E+02   -.627E+02 -.128E+03 0.224E+02   0.666E+01 0.369E+01 -.387E+01   -.171E-02 -.112E-02 0.917E-03
   0.545E+02 0.113E+03 0.172E+02   -.607E+02 -.117E+03 -.204E+02   0.628E+01 0.353E+01 0.337E+01   0.171E-03 -.162E-04 -.156E-03
   0.545E+02 0.116E+03 -.151E+02   -.611E+02 -.120E+03 0.186E+02   0.639E+01 0.363E+01 -.352E+01   -.820E-03 -.464E-03 0.148E-03
   0.551E+02 0.121E+03 0.111E+02   -.610E+02 -.125E+03 -.140E+02   0.620E+01 0.351E+01 0.318E+01   0.808E-03 0.329E-03 0.109E-02
   0.548E+02 0.120E+03 -.219E+02   -.613E+02 -.123E+03 0.252E+02   0.635E+01 0.360E+01 -.343E+01   -.522E-03 -.556E-04 0.561E-03
   0.562E+02 0.123E+03 0.190E+02   -.622E+02 -.126E+03 -.220E+02   0.623E+01 0.356E+01 0.318E+01   0.149E-02 0.161E-03 0.680E-03
   0.556E+02 0.124E+03 -.152E+02   -.620E+02 -.127E+03 0.185E+02   0.631E+01 0.356E+01 -.344E+01   -.206E-03 -.545E-03 0.409E-03
   0.562E+02 0.116E+03 0.150E+02   -.621E+02 -.119E+03 -.178E+02   0.620E+01 0.356E+01 0.308E+01   0.116E-02 0.471E-03 0.409E-03
   0.564E+02 0.115E+03 -.143E+02   -.627E+02 -.118E+03 0.176E+02   0.632E+01 0.357E+01 -.339E+01   -.781E-04 -.244E-03 -.202E-03
   0.557E+02 0.122E+03 0.105E+02   -.615E+02 -.126E+03 -.132E+02   0.617E+01 0.352E+01 0.304E+01   0.120E-02 0.541E-03 0.114E-02
   0.560E+02 0.119E+03 -.217E+02   -.623E+02 -.123E+03 0.250E+02   0.631E+01 0.357E+01 -.338E+01   -.121E-03 0.113E-04 0.465E-03
   0.534E+02 -.115E+03 -.109E+02   -.600E+02 0.118E+03 0.146E+02   0.634E+01 -.343E+01 -.373E+01   -.107E-02 0.356E-03 0.105E-02
   0.531E+02 -.115E+03 0.262E+02   -.602E+02 0.119E+03 -.302E+02   0.655E+01 -.368E+01 0.380E+01   -.177E-02 0.760E-03 -.699E-03
   0.536E+02 -.106E+03 -.193E+02   -.598E+02 0.109E+03 0.223E+02   0.625E+01 -.354E+01 -.325E+01   0.682E-03 -.568E-04 -.727E-03
   0.524E+02 -.113E+03 0.114E+02   -.590E+02 0.117E+03 -.149E+02   0.636E+01 -.363E+01 0.352E+01   -.761E-03 0.237E-03 -.923E-03
   0.552E+02 -.123E+03 -.200E+02   -.612E+02 0.126E+03 0.228E+02   0.621E+01 -.352E+01 -.313E+01   0.921E-03 -.857E-03 -.657E-03
   0.550E+02 -.124E+03 0.163E+02   -.614E+02 0.128E+03 -.196E+02   0.632E+01 -.358E+01 0.345E+01   -.512E-03 -.291E-03 -.281E-03
   0.565E+02 -.119E+03 -.760E+01   -.624E+02 0.122E+03 0.105E+02   0.620E+01 -.355E+01 -.316E+01   0.132E-02 -.652E-03 -.391E-03
   0.561E+02 -.111E+03 0.263E+02   -.620E+02 0.115E+03 -.295E+02   0.610E+01 -.349E+01 0.348E+01   0.791E-03 -.235E-03 0.540E-03
   0.571E+02 -.113E+03 -.175E+02   -.631E+02 0.116E+03 0.202E+02   0.621E+01 -.358E+01 -.303E+01   0.134E-02 -.490E-03 -.100E-02
   0.579E+02 -.110E+03 0.102E+02   -.641E+02 0.114E+03 -.135E+02   0.626E+01 -.356E+01 0.341E+01   0.196E-03 -.174E-04 -.528E-03
   0.559E+02 -.124E+03 -.185E+02   -.617E+02 0.127E+03 0.212E+02   0.618E+01 -.353E+01 -.302E+01   0.128E-02 -.103E-02 -.809E-03
   0.553E+02 -.124E+03 0.160E+02   -.616E+02 0.128E+03 -.192E+02   0.628E+01 -.356E+01 0.338E+01   -.816E-04 -.405E-03 -.132E-03
   0.303E+01 -.427E+02 0.790E+01   -.341E+01 0.476E+02 -.108E+02   0.349E+00 -.479E+01 0.291E+01   -.421E-04 -.202E-02 -.417E-03
   0.345E+02 -.133E+02 -.687E+02   -.376E+02 0.138E+02 0.729E+02   0.320E+01 -.563E+00 -.433E+01   0.573E-03 -.981E-03 -.185E-02
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   -.583E+02 -.231E+02 -.424E+02   0.631E+02 0.226E+02 0.442E+02   -.494E+01 0.353E+00 -.171E+01   -.122E-02 0.901E-03 -.156E-02
   0.375E+02 -.260E+02 -.679E+02   -.408E+02 0.256E+02 0.721E+02   0.328E+01 0.426E+00 -.431E+01   0.727E-03 0.849E-03 -.199E-02
   0.124E+02 0.107E+01 0.136E+02   -.134E+02 -.554E+01 -.169E+02   0.986E+00 0.442E+01 0.325E+01   0.241E-03 0.159E-02 -.466E-03
   -.802E+01 -.378E+02 -.135E+02   0.894E+01 0.423E+02 0.167E+02   -.973E+00 -.443E+01 -.329E+01   -.189E-03 -.168E-02 -.287E-03
   -.496E+02 -.636E+01 0.588E+02   0.536E+02 0.601E+01 -.619E+02   -.417E+01 0.522E+00 0.312E+01   -.100E-02 -.397E-03 0.122E-02
   0.478E+02 -.143E+02 0.532E+02   -.520E+02 0.154E+02 -.562E+02   0.423E+01 -.126E+01 0.311E+01   0.918E-03 -.700E-03 0.101E-02
   0.511E+02 -.236E+02 0.548E+02   -.553E+02 0.233E+02 -.579E+02   0.433E+01 0.448E+00 0.316E+01   0.107E-02 0.655E-03 0.157E-02
   -.476E+02 -.233E+02 0.593E+02   0.516E+02 0.233E+02 -.623E+02   -.422E+01 -.120E+00 0.307E+01   -.924E-03 0.586E-03 0.166E-02
   0.150E+01 0.770E+01 -.109E+02   -.124E+01 -.125E+02 0.140E+02   -.311E+00 0.473E+01 -.307E+01   0.945E-04 0.142E-02 0.211E-03
   -.401E+02 -.252E+02 0.285E+01   0.421E+02 0.275E+02 -.292E+01   -.194E+01 -.228E+01 0.913E-01   -.966E-03 -.115E-02 0.513E-04
   -.357E+02 -.837E+01 0.590E+01   0.372E+02 0.578E+01 -.613E+01   -.158E+01 0.255E+01 0.242E+00   -.868E-03 0.879E-03 0.110E-03
   0.954E+02 -.100E+03 -.196E+02   -.113E+03 0.102E+03 0.107E+02   0.182E+02 -.169E+01 0.912E+01   -.283E-02 -.521E-03 -.356E-02
   0.865E+02 -.854E+02 0.156E+01   -.101E+03 0.861E+02 0.103E+02   0.146E+02 -.724E+00 -.121E+02   -.390E-03 -.653E-03 0.271E-02
   -.183E+02 -.106E+03 -.133E+03   0.192E+02 0.109E+03 0.136E+03   -.819E+00 -.246E+01 -.193E+01   -.129E-02 -.821E-02 -.636E-02
   0.114E+00 -.444E+02 -.125E+03   0.382E+00 0.420E+02 0.127E+03   -.438E+00 0.246E+01 -.191E+01   -.162E-03 0.790E-02 -.652E-02
   0.217E+01 -.981E+02 0.125E+03   -.184E+01 0.101E+03 -.127E+03   -.335E+00 -.260E+01 0.195E+01   -.391E-03 -.597E-02 0.348E-02
   0.206E+02 -.348E+02 0.131E+03   -.206E+02 0.322E+02 -.133E+03   -.737E-02 0.262E+01 0.192E+01   0.558E-03 0.554E-02 0.530E-02
 -----------------------------------------------------------------------------------------------
   0.489E+03 0.229E+01 0.580E+01   0.426E-12 -.583E-12 -.256E-12   -.489E+03 -.221E+01 -.575E+01   0.533E-02 -.863E-02 -.607E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.003517     -0.017272      0.081280
      0.00000     12.39458      3.05075        -0.003901      0.036814     -0.086512
      1.93346     10.46111      5.78509        -0.002839     -0.029346     -0.081508
      1.93346     12.39458      1.68358        -0.003394      0.033588      0.077576
     -0.01634     18.25895      4.47755        -0.032744     -0.253573      0.252956
     -0.00999      4.62424      2.98621        -0.050092      0.073963     -0.204103
      1.92662     18.23937      5.76119        -0.035778     -0.213196     -0.283145
      1.93484      4.62134      1.70142        -0.072775      0.147737      0.300616
     -0.00934      6.52145      4.41713        -0.045745      0.164330      0.112984
     -0.01121     16.34494      3.05474        -0.042168     -0.169130     -0.099500
      1.92523      6.52589      5.78374        -0.067158      0.197186     -0.130835
      1.92320     16.33150      1.68443        -0.060322     -0.186720      0.132117
      0.00000     14.32804      4.41792        -0.010488      0.473348     -0.040548
      0.00000      8.52765      3.05075        -0.008378     -0.417177      0.029370
      1.93346     14.32804      5.78509        -0.011537      0.398781      0.023833
      1.93346      8.52765      1.68358        -0.006385     -0.390752     -0.025751
      0.00000     10.46111      9.88659        -0.003608     -0.027931      0.074863
      0.00000     12.39458      8.51942        -0.004229      0.031999     -0.074143
      1.93346     10.46111     11.25376        -0.004998     -0.033895     -0.074175
      1.93346     12.39458      7.15225        -0.003420      0.033334      0.079553
     -0.01786     18.24397      9.92970        -0.023302     -0.289345      0.254483
     -0.01465      4.62016      8.47374        -0.026701      0.240908     -0.237640
      1.91764     18.24088     11.22123        -0.021191     -0.271682     -0.264687
      1.92155      4.61703      7.18306        -0.030291      0.237919      0.271973
     -0.01012      6.52395      9.88692        -0.040797      0.193760      0.109186
     -0.01057     16.33469      8.51934        -0.051196     -0.195384     -0.103174
      1.92382      6.52500     11.25212        -0.045274      0.191490     -0.119597
      1.92460     16.32806      7.15416        -0.044947     -0.205758      0.142637
      0.00000     14.32804      9.88659        -0.009359      0.423953     -0.038209
      0.00000      8.52765      8.51942        -0.009424     -0.411442      0.041282
      1.93346     14.32804     11.25376        -0.010973      0.400419      0.033490
      1.93346      8.52765      7.15225        -0.011158     -0.395680     -0.027210
      0.00000     10.46111     15.35526        -0.004095     -0.029649      0.084757
      0.00000     12.39458     13.98809        -0.003706      0.034128     -0.078716
      1.93346     10.46111      0.31642        -0.003643     -0.021489     -0.085236
      1.93346     12.39458     12.62092        -0.004852      0.031121      0.084077
     -0.01701     18.24235     15.39395        -0.014171     -0.317579      0.256716
     -0.01508      4.61858     13.94721        -0.014141      0.279579     -0.247580
      1.91746     18.24148      0.28079        -0.018722     -0.293071     -0.272340
      1.91941      4.61623     12.65477        -0.025882      0.266941      0.266410
     -0.00922      6.52429     15.35627        -0.050498      0.192426      0.096580
     -0.01053     16.33174     13.98751        -0.044567     -0.192992     -0.110516
      1.92663      6.52978      0.31107        -0.051879      0.215772     -0.143306
      1.92298     16.32962     12.62170        -0.047977     -0.194196      0.122373
      0.00000     14.32804     15.35526        -0.009790      0.411987     -0.025423
      0.00000      8.52765     13.98809        -0.007532     -0.403985      0.031245
      1.93346     14.32804      0.31642        -0.016916      0.417240      0.026751
      1.93346      8.52765     12.62092        -0.009350     -0.408088     -0.021237
      3.86693     10.46111      4.41792        -0.003836     -0.017268      0.075469
      3.86693     12.39458      3.05075        -0.003599      0.031773     -0.077017
      5.80039     10.46111      5.78509        -0.004294     -0.029726     -0.080810
      5.80039     12.39458      1.68358        -0.004447      0.033802      0.076047
      3.84794     18.24043      4.44979         0.004851     -0.311979      0.298524
      3.85244      4.62162      3.01736        -0.030333      0.256386     -0.272054
      5.77067     18.24113      5.76029         0.020562     -0.283923     -0.299879
      5.77617      4.62924      1.71255        -0.018153      0.145885      0.227380
      3.85634      6.52711      4.41970        -0.044914      0.205799      0.125209
      3.85682     16.33104      3.04915        -0.046269     -0.203877     -0.122921
      5.78925      6.52469      5.78282        -0.026617      0.198014     -0.132439
      5.78926     16.33078      1.68387        -0.015266     -0.176908      0.130446
      3.86693     14.32804      4.41792        -0.009764      0.422718     -0.035767
      3.86693      8.52765      3.05075        -0.009492     -0.396300      0.026657
      5.80039     14.32804      5.78509        -0.009820      0.400255      0.027022
      5.80039      8.52765      1.68358        -0.013024     -0.398100     -0.036363
      3.86693     10.46111      9.88659        -0.003291     -0.028492      0.073755
      3.86693     12.39458      8.51942        -0.003405      0.030058     -0.071396
      5.80039     10.46111     11.25376        -0.002341     -0.033134     -0.073680
      5.80039     12.39458      7.15225        -0.004149      0.033359      0.078561
      3.84809     18.24025      9.92271        -0.016304     -0.314711      0.268007
      3.85114      4.61908      8.48100        -0.023107      0.292470     -0.264462
      5.77904     18.24063     11.22096        -0.009731     -0.290440     -0.269699
      5.78253      4.61808      7.18528        -0.019626      0.240996      0.254025
      3.85655      6.52580      9.88731        -0.042567      0.198128      0.111324
      3.85534     16.32925      8.51976        -0.039536     -0.199485     -0.099166
      5.78972      6.52471     11.25199        -0.036043      0.191753     -0.119723
      5.78846     16.32788      7.15520        -0.038071     -0.191216      0.128080
      3.86693     14.32804      9.88659        -0.011799      0.402646     -0.024692
      3.86693      8.52765      8.51942        -0.010168     -0.406082      0.037867
      5.80039     14.32804     11.25376        -0.010613      0.401546      0.033445
      5.80039      8.52765      7.15225        -0.006106     -0.401577     -0.034148
      3.86693     10.46111     15.35526        -0.003349     -0.029556      0.084032
      3.86693     12.39458     13.98809        -0.003905      0.032536     -0.077160
      5.80039     10.46111      0.31642        -0.003259     -0.020693     -0.081967
      5.80039     12.39458     12.62092        -0.002953      0.030697      0.084050
      3.84950     18.23978     15.39078        -0.008531     -0.329373      0.265146
      3.85116      4.61844     13.95053        -0.013922      0.302641     -0.268163
      5.78134     18.24151      0.28059        -0.013461     -0.302965     -0.277987
      5.78350      4.61692     12.65605        -0.021115      0.268212      0.255488
      3.85623      6.52839     15.35263        -0.039673      0.194644      0.093492
      3.85609     16.32922     13.98705        -0.042725     -0.195224     -0.111070
      5.78697      6.52888      0.30953        -0.046475      0.218513     -0.134430
      5.78916     16.32936     12.62220        -0.041229     -0.192086      0.118990
      3.86693     14.32804     15.35526        -0.010553      0.406253     -0.020319
      3.86693      8.52765     13.98809        -0.011886     -0.383392      0.008922
      5.80039     14.32804      0.31642        -0.005154      0.413498      0.024605
      5.80039      8.52765     12.62092        -0.009972     -0.411586     -0.021722
      6.87787     24.99017      8.67369         0.319634     -0.019961     -0.019704
     -0.08196      2.95969      3.36701         1.116081      0.721320      0.885126
      1.89611      2.97423      1.27055         0.813245      0.590545     -0.697259
     -0.04731      2.97512      8.89883         0.074651      0.062296      0.331212
      1.88704      2.97439      6.75321         0.290126      0.209153     -0.447149
     -0.03996      2.97705     14.37736        -0.142320     -0.084463      0.239189
      1.88707      2.97383     12.22664         0.186797      0.121772     -0.380771
      3.82841      2.97945      3.44565        -0.125222     -0.039524      0.251824
      5.73744      2.97694      1.28899         0.158349      0.222788     -0.359932
      3.83081      2.97947      8.91443        -0.196712     -0.124971      0.213996
      5.74900      2.97402      6.75938         0.124321      0.094569     -0.345167
      3.83260      2.97931     14.38473        -0.263016     -0.167959      0.194984
      5.75109      2.97399     12.22857         0.103228      0.062437     -0.335589
     -0.03969     19.92423      4.10952         0.291357     -0.289414     -0.459974
      1.89526     19.88121      6.19795         0.694563     -0.473135      0.659307
     -0.03490     19.88952      9.51268        -0.061369     -0.000784     -0.284763
      1.88570     19.88090     11.65360         0.266811     -0.172953      0.444881
     -0.03343     19.88481     14.96783        -0.181667      0.105004     -0.231113
      1.88508     19.88201      0.71287         0.154720     -0.090644      0.374042
      3.83172     19.88138      4.02133        -0.181760      0.104714     -0.224003
      5.72310     19.88020      6.20435        -0.046825      0.018972      0.234948
      3.83489     19.87992      9.49415        -0.208054      0.139694     -0.218778
      5.74378     19.88071     11.65378         0.077284     -0.047099      0.335401
      3.83521     19.87935     14.95947        -0.281058      0.188634     -0.194775
      5.74962     19.88183      0.71116         0.065182     -0.027807      0.317655
      6.90592      2.59325      2.88564        -0.928816     -0.542636     -0.432438
      1.13614      2.58095      1.71466        -0.755394     -0.478885      0.266275
      6.90047      2.56346      8.47484         0.021385     -0.031195      0.145695
      1.11170      2.56401      7.18321        -0.217505     -0.170886     -0.033185
      6.89821      2.55751     13.96691         0.223158      0.082506      0.247052
      1.10620      2.56168     12.65118        -0.110767     -0.104777     -0.090546
      3.03475      2.55733      3.03760         0.188230      0.066662      0.232649
      4.95617      2.56628      1.71796        -0.061811     -0.052342     -0.102814
      3.03223      2.55266      8.51503         0.274704      0.112664      0.270817
      4.96533      2.56107      7.18273        -0.039486     -0.057358     -0.127983
      3.03051      2.55327     13.98698         0.334467      0.149013      0.296076
      4.96692      2.56023     12.65119        -0.020828     -0.047773     -0.136230
      6.92104     20.31251      4.56521        -0.239592      0.182791     -0.021002
      1.13387     20.27992      5.75311        -0.605593      0.418473     -0.191556
      6.90771     20.30758      9.92652         0.127875     -0.023602     -0.201880
      1.11139     20.29352     11.22189        -0.188546      0.161824      0.040663
      6.90245     20.30669     15.37266         0.245662     -0.097422     -0.261170
      1.10517     20.29377      0.28408        -0.081952      0.093232      0.100197
      3.03711     20.30542      4.42917         0.232576     -0.084470     -0.260013
      4.94562     20.29389      5.75758         0.138094     -0.041394      0.229483
      3.03466     20.30950      9.88732         0.277399     -0.111894     -0.279723
      4.96230     20.29508     11.22464         0.001500      0.038285      0.149916
      3.03198     20.30616     15.35439         0.344006     -0.152490     -0.304186
      4.96539     20.29579      0.28661         0.013915      0.035000      0.154076
      6.43584     27.07658     10.48298        -0.025219      0.048041      0.011238
      5.85072     26.25363     11.95173         0.020906     -0.087109     -0.135172
      7.55802     26.05021     11.42830        -0.169781      0.146368      0.057875
      7.39112     23.67582     11.35139        -0.195337     -0.132055      0.051026
      5.66869     23.67218     11.86378         0.028887      0.090982     -0.116287
      6.14415     22.88408     10.33702        -0.037792     -0.053913      0.005144
      6.25940     27.17803      7.13858        -0.044149      0.065863     -0.004383
      6.96096     26.20393      5.81264        -0.183946      0.176368      0.023758
      5.19979     26.56795      5.84034         0.076059     -0.150856      0.139778
      5.01249     23.82953      5.76218         0.092982      0.128975      0.144939
      6.80759     23.94223      5.75602        -0.203074     -0.153564      0.006369
      5.96460     23.00401      7.02666        -0.054804     -0.069423     -0.010641
      0.08735     26.15353      8.63213        -0.023865      0.052747      0.021001
      7.63811     23.70474      8.55930        -0.013637     -0.048646      0.017789
      6.12968     24.99544     10.24302         0.199824     -0.051427      0.257274
      5.87315     25.10379      7.26764         0.124976     -0.024343     -0.285376
      6.50672     26.14874     11.06509         0.047325     -0.038614      0.198036
      6.33830     23.74864     10.98525         0.058607      0.050637      0.176031
      6.07212     26.32031      6.47982        -0.008913     -0.001401     -0.279771
      5.90578     23.91374      6.41572        -0.014831      0.040980     -0.263918
 -----------------------------------------------------------------------------------
    total drift:                                0.019450      0.065216      0.041202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -892.0403039955 eV

  energy  without entropy=     -892.0805597555  energy(sigma->0) =     -892.05372258
 
 d Force = 0.1040319E+00[-0.245E-03, 0.208E+00]  d Energy = 0.1012514E+00 0.278E-02
 d Force = 0.4922858E+02[ 0.488E+02, 0.497E+02]  d Ewald  = 0.4922514E+02 0.344E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1084091E+00  (-0.9589030E+01)
 number of electron     595.9999556 magnetization 
 augmentation part       -4.9028651 magnetization 

  free energy =  -0.892148712426E+03  energy without entropy=  -0.892188263984E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2801752E+00  (-0.3214271E+00)
 number of electron     595.9999560 magnetization 
 augmentation part       -4.9819241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7407
  0.7407

  free energy =  -0.892428887606E+03  energy without entropy=  -0.892472587589E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1066707E-01  (-0.1231103E-01)
 number of electron     595.9999558 magnetization 
 augmentation part       -4.9675626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  0.7077  0.7077

  free energy =  -0.892418220539E+03  energy without entropy=  -0.892460147488E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1559725E-02  (-0.9470727E-02)
 number of electron     595.9999560 magnetization 
 augmentation part       -4.9698716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0489
  1.6811  1.1138  0.3518

  free energy =  -0.892416660814E+03  energy without entropy=  -0.892459673105E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.6282435E-02  (-0.4438349E-02)
 number of electron     595.9999559 magnetization 
 augmentation part       -4.9758360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9869
  2.0139  1.0496  0.5372  0.3469

  free energy =  -0.892410378379E+03  energy without entropy=  -0.892455070698E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1047931E-03  (-0.1408360E-02)
 number of electron     595.9999559 magnetization 
 augmentation part       -4.9833634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9479
  2.2222  0.8801  0.8801  0.3786  0.3786

  free energy =  -0.892410273586E+03  energy without entropy=  -0.892450505134E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1803909E-03  (-0.1494455E-03)
 number of electron     595.9999559 magnetization 
 augmentation part       -4.9798509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0177
  2.2544  1.1197  1.1197  0.8805  0.3660  0.3660

  free energy =  -0.892410093195E+03  energy without entropy=  -0.892451439454E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.7209121E-04  (-0.1109137E-03)
 number of electron     595.9999559 magnetization 
 augmentation part       -4.9739003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0640
  2.3765  1.1414  1.1414  1.0296  1.0296  0.3647  0.3647

  free energy =  -0.892410021104E+03  energy without entropy=  -0.892451042962E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1012450E-06  (-0.1426502E-04)
 number of electron     595.9999559 magnetization 
 augmentation part       -4.9748897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0850
  2.4133  1.2587  1.2587  1.0806  1.0806  0.8582  0.3651  0.3651

  free energy =  -0.892410021003E+03  energy without entropy=  -0.892451007545E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1370992E-04  (-0.7364756E-05)
 number of electron     595.9999559 magnetization 
 augmentation part       -4.9760984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1057
  2.5832  1.3940  1.3940  1.0006  1.0006  0.9243  0.9243  0.3651  0.3651

  free energy =  -0.892410034713E+03  energy without entropy=  -0.892451124537E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(  11)  ---------------------------------------



 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1047000E-04  (-0.8185484E-06)
 number of electron     595.9999559 magnetization 
 augmentation part       -4.9759024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2009
  2.6375  2.3337  1.2154  1.2154  1.0475  1.0475  0.8909  0.8909  0.3651  0.3651

  free energy =  -0.892410045183E+03  energy without entropy=  -0.892451136527E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1565058E-04  (-0.1154334E-05)
 number of electron     595.9999559 magnetization 
 augmentation part       -4.9755322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1563
  2.7808  2.2390  1.2845  1.2845  0.9930  0.9930  0.3651  0.3651  0.8297  0.8297
  0.7545

  free energy =  -0.892410060833E+03  energy without entropy=  -0.892451160775E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(  13)  ---------------------------------------



 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.4274065E-05  (-0.2645881E-06)
 number of electron     595.9999559 magnetization 
 augmentation part       -4.9755322 magnetization 

  free energy =  -0.892410065107E+03  energy without entropy=  -0.892451165860E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6622       2 -87.6621       3 -87.6572       4 -87.6567       5 -87.6612
       6 -87.6407       7 -87.6237       8 -87.6348       9 -87.5355      10 -87.5425
      11 -87.5211      12 -87.5226      13 -87.6700      14 -87.6676      15 -87.6610
      16 -87.6640      17 -87.6547      18 -87.6553      19 -87.6538      20 -87.6553
      21 -87.6348      22 -87.6345      23 -87.6246      24 -87.6341      25 -87.5216
      26 -87.5241      27 -87.5212      28 -87.5193      29 -87.6607      30 -87.6607
      31 -87.6583      32 -87.6625      33 -87.6552      34 -87.6546      35 -87.6556
      36 -87.6544      37 -87.6407      38 -87.6374      39 -87.6349      40 -87.6362
      41 -87.5228      42 -87.5207      43 -87.5222      44 -87.5184      45 -87.6602
      46 -87.6589      47 -87.6630      48 -87.6587      49 -87.6571      50 -87.6568
      51 -87.6572      52 -87.6566      53 -87.6380      54 -87.6384      55 -87.6384
      56 -87.6343      57 -87.5185      58 -87.5196      59 -87.5223      60 -87.5206
      61 -87.6625      62 -87.6622      63 -87.6605      64 -87.6638      65 -87.6550
      66 -87.6547      67 -87.6543      68 -87.6549      69 -87.6319      70 -87.6340
      71 -87.6300      72 -87.6344      73 -87.5175      74 -87.5139      75 -87.5215
      76 -87.5192      77 -87.6569      78 -87.6614      79 -87.6588      80 -87.6638
      81 -87.6555      82 -87.6559      83 -87.6554      84 -87.6546      85 -87.6376
      86 -87.6387      87 -87.6343      88 -87.6378      89 -87.5117      90 -87.5170
      91 -87.5162      92 -87.5186      93 -87.6620      94 -87.6544      95 -87.6624
      96 -87.6599      97 -86.5830      98 -74.4915      99 -74.5249     100 -74.5329
     101 -74.5305     102 -74.5487     103 -74.5341     104 -74.5591     105 -74.5596
     106 -74.5505     107 -74.5377     108 -74.5587     109 -74.5404     110 -74.5511
     111 -74.4898     112 -74.5470     113 -74.5099     114 -74.5596     115 -74.5371
     116 -74.5645     117 -74.5521     118 -74.5513     119 -74.5308     120 -74.5614
     121 -74.5365     122 -38.5609     123 -38.5275     124 -38.4331     125 -38.4788
     126 -38.4219     127 -38.4716     128 -38.4535     129 -38.4679     130 -38.4226
     131 -38.4560     132 -38.4208     133 -38.4608     134 -38.4880     135 -38.4921
     136 -38.4455     137 -38.4532     138 -38.4329     139 -38.4700     140 -38.4472
     141 -38.4236     142 -38.4201     143 -38.4412     144 -38.4276     145 -38.4541
     146 -35.3691     147 -35.1425     148 -35.0546     149 -35.1171     150 -35.1876
     151 -35.4922     152 -35.4069     153 -35.0779     154 -35.1208     155 -35.1499
     156 -35.1129     157 -35.3673     158 -33.7578     159 -33.7489     160 -66.2076
     161 -66.2557     162 -52.3907     163 -52.4471     164 -52.3993     165 -52.4005
 
 
 
 E-fermi :   1.6345     XC(G=0):  -6.8682     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.1858      2.00000
      2     -19.1637      2.00000
      3     -19.1372      2.00000
      4     -19.1366      2.00000
      5     -19.1301      2.00000
      6     -19.1285      2.00000
      7     -18.8273      2.00000
      8     -18.8173      2.00000
      9     -18.8133      2.00000
     10     -18.8047      2.00000
     11     -18.8012      2.00000
     12     -18.8002      2.00000
     13     -18.7974      2.00000
     14     -18.7919      2.00000
     15     -18.7845      2.00000
     16     -18.7831      2.00000
     17     -18.7804      2.00000
     18     -18.7781      2.00000
     19     -18.5189      2.00000
     20     -18.5176      2.00000
     21     -18.5139      2.00000
     22     -18.5116      2.00000
     23     -18.5014      2.00000
     24     -18.4992      2.00000
     25     -15.7205      2.00000
     26     -15.4710      2.00000
     27     -10.8372      2.00000
     28     -10.7782      2.00000
     29     -10.1840      2.00000
     30      -9.7730      2.00000
     31      -9.7164      2.00000
     32      -9.7150      2.00000
     33      -9.3337      2.00000
     34      -9.3291      2.00000
     35      -9.3019      2.00000
     36      -8.9912      2.00000
     37      -8.9192      2.00000
     38      -8.9153      2.00000
     39      -8.6822      2.00000
     40      -8.4335      2.00000
     41      -8.4328      2.00000
     42      -8.4150      2.00000
     43      -8.3425      2.00000
     44      -8.3418      2.00000
     45      -8.1888      2.00000
     46      -8.1882      2.00000
     47      -8.1077      2.00000
     48      -8.1053      2.00000
     49      -7.9997      2.00000
     50      -7.9989      2.00000
     51      -7.9978      2.00000
     52      -7.9975      2.00000
     53      -7.9899      2.00000
     54      -7.9893      2.00000
     55      -7.9603      2.00000
     56      -7.9427      2.00000
     57      -7.9409      2.00000
     58      -7.8589      2.00000
     59      -7.8577      2.00000
     60      -7.7089      2.00000
     61      -7.7061      2.00000
     62      -7.7035      2.00000
     63      -7.7015      2.00000
     64      -7.5633      2.00000
     65      -7.5573      2.00000
     66      -7.4660      2.00000
     67      -7.4595      2.00000
     68      -7.4572      2.00000
     69      -7.4533      2.00000
     70      -7.3301      2.00000
     71      -7.1339      2.00000
     72      -7.1235      2.00000
     73      -7.0618      2.00000
     74      -7.0560      2.00000
     75      -7.0499      2.00000
     76      -7.0459      2.00000
     77      -6.7681      2.00000
     78      -6.7290      2.00000
     79      -6.7229      2.00000
     80      -6.6518      2.00000
     81      -6.6494      2.00000
     82      -6.6334      2.00000
     83      -6.6304      2.00000
     84      -6.5837      2.00000
     85      -6.5716      2.00000
     86      -6.5187      2.00000
     87      -6.5139      2.00000
     88      -6.5067      2.00000
     89      -6.5036      2.00000
     90      -6.3850      2.00000
     91      -6.3558      2.00000
     92      -6.0520      2.00000
     93      -5.9615      2.00000
     94      -5.9521      2.00000
     95      -5.9157      2.00000
     96      -5.9138      2.00000
     97      -5.9084      2.00000
     98      -5.9048      2.00000
     99      -5.7219      2.00000
    100      -5.7216      2.00000
    101      -5.6388      2.00000
    102      -5.6380      2.00000
    103      -5.4693      2.00000
    104      -5.3799      2.00000
    105      -5.3763      2.00000
    106      -5.3198      2.00000
    107      -5.3173      2.00000
    108      -5.3135      2.00000
    109      -5.3089      2.00000
    110      -5.2482      2.00000
    111      -5.2355      2.00000
    112      -5.0975      2.00000
    113      -5.0968      2.00000
    114      -5.0956      2.00000
    115      -5.0950      2.00000
    116      -4.9580      2.00000
    117      -4.9486      2.00000
    118      -4.9436      2.00000
    119      -4.9340      2.00000
    120      -4.9148      2.00000
    121      -4.9065      2.00000
    122      -4.9039      2.00000
    123      -4.9014      2.00000
    124      -4.9002      2.00000
    125      -4.8953      2.00000
    126      -4.8745      2.00000
    127      -4.8199      2.00000
    128      -4.7571      2.00000
    129      -4.7547      2.00000
    130      -4.7524      2.00000
    131      -4.7382      2.00000
    132      -4.5070      2.00000
    133      -4.4810      2.00000
    134      -4.4182      2.00000
    135      -4.4073      2.00000
    136      -4.3204      2.00000
    137      -4.1667      2.00000
    138      -4.1621      2.00000
    139      -4.1585      2.00000
    140      -4.0902      2.00000
    141      -4.0887      2.00000
    142      -4.0799      2.00000
    143      -4.0671      2.00000
    144      -4.0635      2.00000
    145      -3.7525      2.00000
    146      -3.7514      2.00000
    147      -3.5577      2.00000
    148      -3.5529      2.00000
    149      -3.4681      2.00000
    150      -3.2443      2.00000
    151      -3.2013      2.00000
    152      -3.1969      2.00000
    153      -3.1920      2.00000
    154      -3.1866      2.00000
    155      -3.0943      2.00000
    156      -2.9235      2.00000
    157      -2.8600      2.00000
    158      -2.8591      2.00000
    159      -2.8565      2.00000
    160      -2.8535      2.00000
    161      -2.8269      2.00000
    162      -2.8120      2.00000
    163      -2.8092      2.00000
    164      -2.8081      2.00000
    165      -2.8041      2.00000
    166      -2.5569      2.00000
    167      -2.5472      2.00000
    168      -2.5425      2.00000
    169      -2.5205      2.00000
    170      -2.5164      2.00000
    171      -2.4216      2.00000
    172      -2.4178      2.00000
    173      -2.4114      2.00000
    174      -2.4062      2.00000
    175      -2.3664      2.00000
    176      -2.3648      2.00000
    177      -2.3287      2.00000
    178      -2.3006      2.00000
    179      -2.2446      2.00000
    180      -2.2331      2.00000
    181      -2.1216      2.00000
    182      -2.0857      2.00000
    183      -2.0815      2.00000
    184      -2.0794      2.00000
    185      -2.0779      2.00000
    186      -2.0656      2.00000
    187      -2.0645      2.00000
    188      -2.0500      2.00000
    189      -2.0439      2.00000
    190      -2.0273      2.00000
    191      -2.0195      2.00000
    192      -2.0132      2.00000
    193      -1.9733      2.00000
    194      -1.9603      2.00000
    195      -1.9497      2.00000
    196      -1.9475      2.00000
    197      -1.9349      2.00000
    198      -1.9181      2.00000
    199      -1.9132      2.00000
    200      -1.9077      2.00000
    201      -1.9054      2.00000
    202      -1.8244      2.00000
    203      -1.8171      2.00000
    204      -1.7952      2.00000
    205      -1.7903      2.00000
    206      -1.7846      2.00000
    207      -1.7804      2.00000
    208      -1.7408      2.00000
    209      -1.7376      2.00000
    210      -1.7329      2.00000
    211      -1.7274      2.00000
    212      -1.7143      2.00000
    213      -1.7090      2.00000
    214      -1.6790      2.00000
    215      -1.6656      2.00000
    216      -1.6621      2.00000
    217      -1.6589      2.00000
    218      -1.5901      2.00000
    219      -1.3898      2.00000
    220      -1.3854      2.00000
    221      -1.3629      2.00000
    222      -1.2427      2.00000
    223      -1.2419      2.00000
    224      -1.2121      2.00000
    225      -1.2113      2.00000
    226      -1.1823      2.00000
    227      -1.1066      2.00000
    228      -1.1018      2.00000
    229      -1.0970      2.00000
    230      -1.0944      2.00000
    231      -1.0920      2.00000
    232      -1.0369      2.00000
    233      -1.0358      2.00000
    234      -1.0036      2.00000
    235      -0.9988      2.00000
    236      -0.9930      2.00000
    237      -0.8979      2.00000
    238      -0.8306      2.00000
    239      -0.8259      2.00000
    240      -0.7792      2.00000
    241      -0.7784      2.00000
    242      -0.7772      2.00000
    243      -0.7759      2.00000
    244      -0.7696      2.00000
    245      -0.7685      2.00000
    246      -0.7467      2.00000
    247      -0.4499      2.00000
    248      -0.4460      2.00000
    249      -0.4224      2.00000
    250      -0.4125      2.00000
    251      -0.4102      2.00000
    252      -0.4070      2.00000
    253      -0.4051      2.00000
    254      -0.4048      2.00000
    255      -0.3757      2.00000
    256      -0.3318      2.00000
    257      -0.3305      2.00000
    258      -0.2964      2.00000
    259      -0.2936      2.00000
    260      -0.1241      2.00000
    261      -0.1190      2.00000
    262      -0.1088      2.00000
    263      -0.1032      2.00000
    264      -0.0994      2.00000
    265      -0.0943      2.00000
    266      -0.0907      2.00000
    267      -0.0839      2.00000
    268      -0.0786      2.00000
    269       0.1279      2.00000
    270       0.1309      2.00000
    271       0.1355      2.00000
    272       0.1369      2.00000
    273       0.1591      2.00000
    274       0.2730      2.00000
    275       0.2764      2.00000
    276       0.3646      2.00000
    277       0.3648      2.00000
    278       0.3858      2.00000
    279       0.3874      2.00000
    280       0.4580      2.00000
    281       0.4592      2.00000
    282       0.5236      2.00000
    283       0.7014      2.00000
    284       0.7621      2.00000
    285       0.7719      2.00000
    286       0.7752      2.00000
    287       0.8396      2.00000
    288       0.8425      2.00000
    289       0.8879      2.00000
    290       0.8935      2.00000
    291       0.8987      2.00000
    292       0.9044      2.00000
    293       1.1832      2.00641
    294       1.2800      2.03105
    295       1.4395      2.04469
    296       1.4597      2.01328
    297       1.4717      1.98697
    298       1.5005      1.89799
    299       2.2903     -0.00004
    300       2.3512     -0.00000
    301       2.3543     -0.00000
    302       2.3567     -0.00000
    303       2.5524     -0.00000
    304       2.5572     -0.00000
    305       2.6491     -0.00000
    306       2.6518     -0.00000
    307       2.6834     -0.00000
    308       2.8704     -0.00000
    309       2.8770     -0.00000
    310       2.9931     -0.00000
    311       3.0880     -0.00000
    312       3.2057     -0.00000
    313       3.2085     -0.00000
    314       3.2342     -0.00000
    315       3.2355     -0.00000
    316       3.3492     -0.00000
    317       3.3508     -0.00000
    318       3.4126     -0.00000
    319       3.4173     -0.00000
    320       3.4182     -0.00000
    321       3.4230     -0.00000
    322       3.4244     -0.00000
    323       3.4253     -0.00000
    324       3.4649     -0.00000
    325       3.4719     -0.00000
    326       3.5359     -0.00000
    327       3.5373     -0.00000
    328       3.5394     -0.00000
    329       3.5413     -0.00000
    330       3.5430     -0.00000
    331       3.6051     -0.00000
    332       3.6100     -0.00000
    333       3.6227     -0.00000
    334       3.6261     -0.00000
    335       3.6301     -0.00000
    336       3.6317     -0.00000
    337       3.6802     -0.00000
    338       3.6832     -0.00000
    339       3.7386     -0.00000
    340       3.7413     -0.00000
    341       3.8293     -0.00000
    342       3.8348     -0.00000
    343       3.9937     -0.00000
    344       4.0052     -0.00000
    345       4.0453     -0.00000
    346       4.0584     -0.00000
    347       4.0742     -0.00000
    348       4.0771     -0.00000
    349       4.0909     -0.00000
    350       4.1459     -0.00000
    351       4.1471     -0.00000
    352       4.1487     -0.00000
    353       4.1497     -0.00000
    354       4.2114     -0.00000
    355       4.3503     -0.00000
    356       4.4145     -0.00000
    357       4.5567     -0.00000
    358       4.5583     -0.00000
    359       4.5597     -0.00000
    360       4.5602     -0.00000
    361       4.5633     -0.00000
    362       4.5845     -0.00000
    363       4.5911     -0.00000
    364       4.6982     -0.00000
    365       4.7011     -0.00000
    366       4.7057     -0.00000
    367       4.7738     -0.00000
    368       4.7797     -0.00000
    369       4.7960     -0.00000
    370       4.8006     -0.00000
    371       4.8584     -0.00000
    372       4.8614     -0.00000
    373       4.9132     -0.00000
    374       4.9188     -0.00000
    375       4.9281     -0.00000
    376       4.9892     -0.00000
    377       5.0166     -0.00000
    378       5.0249     -0.00000
    379       5.0262     -0.00000
    380       5.0298     -0.00000
    381       5.1066     -0.00000
    382       5.1101     -0.00000
    383       5.1348     -0.00000
    384       5.1562     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0983      2.00000
      2     -19.0720      2.00000
      3     -19.0481      2.00000
      4     -19.0360      2.00000
      5     -19.0354      2.00000
      6     -19.0342      2.00000
      7     -19.0294      2.00000
      8     -19.0285      2.00000
      9     -19.0278      2.00000
     10     -19.0261      2.00000
     11     -19.0228      2.00000
     12     -19.0181      2.00000
     13     -18.6142      2.00000
     14     -18.5958      2.00000
     15     -18.5915      2.00000
     16     -18.5910      2.00000
     17     -18.5876      2.00000
     18     -18.5861      2.00000
     19     -18.5841      2.00000
     20     -18.5831      2.00000
     21     -18.5820      2.00000
     22     -18.5785      2.00000
     23     -18.5757      2.00000
     24     -18.5737      2.00000
     25     -15.7205      2.00000
     26     -15.4710      2.00000
     27     -10.8371      2.00000
     28     -10.7782      2.00000
     29      -9.6556      2.00000
     30      -9.6532      2.00000
     31      -9.2561      2.00000
     32      -9.2489      2.00000
     33      -9.2131      2.00000
     34      -9.2117      2.00000
     35      -9.2107      2.00000
     36      -9.2093      2.00000
     37      -8.9912      2.00000
     38      -8.8428      2.00000
     39      -8.8392      2.00000
     40      -8.8365      2.00000
     41      -8.8308      2.00000
     42      -8.8074      2.00000
     43      -8.8005      2.00000
     44      -8.4556      2.00000
     45      -8.4538      2.00000
     46      -8.4502      2.00000
     47      -8.4454      2.00000
     48      -8.4160      2.00000
     49      -8.2193      2.00000
     50      -8.2131      2.00000
     51      -8.0206      2.00000
     52      -8.0196      2.00000
     53      -8.0153      2.00000
     54      -8.0122      2.00000
     55      -7.9365      2.00000
     56      -7.9358      2.00000
     57      -7.9339      2.00000
     58      -7.9321      2.00000
     59      -7.7440      2.00000
     60      -7.7396      2.00000
     61      -7.7336      2.00000
     62      -7.7303      2.00000
     63      -7.5437      2.00000
     64      -7.5359      2.00000
     65      -7.5347      2.00000
     66      -7.5335      2.00000
     67      -7.5329      2.00000
     68      -7.5309      2.00000
     69      -7.5303      2.00000
     70      -7.5290      2.00000
     71      -7.5273      2.00000
     72      -7.5237      2.00000
     73      -6.9356      2.00000
     74      -6.9275      2.00000
     75      -6.9108      2.00000
     76      -6.9002      2.00000
     77      -6.8954      2.00000
     78      -6.8852      2.00000
     79      -6.7575      2.00000
     80      -6.7515      2.00000
     81      -6.7405      2.00000
     82      -6.7337      2.00000
     83      -6.7231      2.00000
     84      -6.7187      2.00000
     85      -6.7056      2.00000
     86      -6.6981      2.00000
     87      -6.4577      2.00000
     88      -6.4560      2.00000
     89      -6.3582      2.00000
     90      -6.3156      2.00000
     91      -6.3098      2.00000
     92      -5.8832      2.00000
     93      -5.8806      2.00000
     94      -5.8417      2.00000
     95      -5.8402      2.00000
     96      -5.7413      2.00000
     97      -5.7367      2.00000
     98      -5.7294      2.00000
     99      -5.7259      2.00000
    100      -5.6577      2.00000
    101      -5.6544      2.00000
    102      -5.6467      2.00000
    103      -5.6420      2.00000
    104      -5.3117      2.00000
    105      -5.3018      2.00000
    106      -5.2955      2.00000
    107      -5.2916      2.00000
    108      -5.2496      2.00000
    109      -5.2454      2.00000
    110      -4.9000      2.00000
    111      -4.8990      2.00000
    112      -4.8986      2.00000
    113      -4.8973      2.00000
    114      -4.8843      2.00000
    115      -4.8183      2.00000
    116      -4.8172      2.00000
    117      -4.8140      2.00000
    118      -4.8115      2.00000
    119      -4.5500      2.00000
    120      -4.5416      2.00000
    121      -4.5095      2.00000
    122      -4.5061      2.00000
    123      -4.5049      2.00000
    124      -4.5043      2.00000
    125      -4.5026      2.00000
    126      -4.4815      2.00000
    127      -4.4737      2.00000
    128      -4.4703      2.00000
    129      -4.4679      2.00000
    130      -4.4651      2.00000
    131      -4.3214      2.00000
    132      -4.2309      2.00000
    133      -4.2233      2.00000
    134      -4.2187      2.00000
    135      -4.2157      2.00000
    136      -4.1660      2.00000
    137      -3.9505      2.00000
    138      -3.9436      2.00000
    139      -3.9386      2.00000
    140      -3.9364      2.00000
    141      -3.9301      2.00000
    142      -3.9282      2.00000
    143      -3.5458      2.00000
    144      -3.5370      2.00000
    145      -3.5125      2.00000
    146      -3.5105      2.00000
    147      -3.5077      2.00000
    148      -3.5065      2.00000
    149      -3.1942      2.00000
    150      -3.0159      2.00000
    151      -3.0055      2.00000
    152      -2.9781      2.00000
    153      -2.9745      2.00000
    154      -2.9744      2.00000
    155      -2.9739      2.00000
    156      -2.9733      2.00000
    157      -2.9654      2.00000
    158      -2.9246      2.00000
    159      -2.9120      2.00000
    160      -2.9097      2.00000
    161      -2.9079      2.00000
    162      -2.9051      2.00000
    163      -2.8281      2.00000
    164      -2.8209      2.00000
    165      -2.8181      2.00000
    166      -2.8149      2.00000
    167      -2.8104      2.00000
    168      -2.7891      2.00000
    169      -2.7866      2.00000
    170      -2.5769      2.00000
    171      -2.5763      2.00000
    172      -2.3760      2.00000
    173      -2.3750      2.00000
    174      -2.3722      2.00000
    175      -2.3708      2.00000
    176      -2.3356      2.00000
    177      -2.2502      2.00000
    178      -2.2365      2.00000
    179      -2.2246      2.00000
    180      -2.2147      2.00000
    181      -2.2136      2.00000
    182      -2.1741      2.00000
    183      -2.1703      2.00000
    184      -2.1683      2.00000
    185      -2.1602      2.00000
    186      -2.1467      2.00000
    187      -2.1226      2.00000
    188      -2.0749      2.00000
    189      -2.0709      2.00000
    190      -2.0695      2.00000
    191      -2.0648      2.00000
    192      -2.0074      2.00000
    193      -2.0040      2.00000
    194      -1.9980      2.00000
    195      -1.9922      2.00000
    196      -1.9847      2.00000
    197      -1.9775      2.00000
    198      -1.9746      2.00000
    199      -1.9709      2.00000
    200      -1.9632      2.00000
    201      -1.9556      2.00000
    202      -1.9492      2.00000
    203      -1.9022      2.00000
    204      -1.8989      2.00000
    205      -1.8942      2.00000
    206      -1.8889      2.00000
    207      -1.8753      2.00000
    208      -1.8598      2.00000
    209      -1.8532      2.00000
    210      -1.8505      2.00000
    211      -1.7724      2.00000
    212      -1.7633      2.00000
    213      -1.7607      2.00000
    214      -1.7569      2.00000
    215      -1.7510      2.00000
    216      -1.7492      2.00000
    217      -1.7461      2.00000
    218      -1.7387      2.00000
    219      -1.7287      2.00000
    220      -1.7203      2.00000
    221      -1.6421      2.00000
    222      -1.6312      2.00000
    223      -1.5424      2.00000
    224      -1.5301      2.00000
    225      -1.5248      2.00000
    226      -1.5245      2.00000
    227      -1.5206      2.00000
    228      -1.5187      2.00000
    229      -1.3625      2.00000
    230      -1.3308      2.00000
    231      -1.3304      2.00000
    232      -1.3287      2.00000
    233      -1.3286      2.00000
    234      -1.3268      2.00000
    235      -1.3261      2.00000
    236      -1.1519      2.00000
    237      -1.1505      2.00000
    238      -1.0431      2.00000
    239      -1.0414      2.00000
    240      -1.0377      2.00000
    241      -1.0362      2.00000
    242      -1.0023      2.00000
    243      -0.9712      2.00000
    244      -0.9679      2.00000
    245      -0.9652      2.00000
    246      -0.9645      2.00000
    247      -0.8969      2.00000
    248      -0.8946      2.00000
    249      -0.8855      2.00000
    250      -0.8789      2.00000
    251      -0.8038      2.00000
    252      -0.8007      2.00000
    253      -0.5313      2.00000
    254      -0.5310      2.00000
    255      -0.5309      2.00000
    256      -0.5285      2.00000
    257      -0.4861      2.00000
    258      -0.4860      2.00000
    259      -0.4850      2.00000
    260      -0.4841      2.00000
    261      -0.4079      2.00000
    262      -0.4066      2.00000
    263      -0.4058      2.00000
    264      -0.4043      2.00000
    265      -0.4036      2.00000
    266      -0.3975      2.00000
    267      -0.2714      2.00000
    268      -0.2681      2.00000
    269      -0.0797      2.00000
    270      -0.0778      2.00000
    271      -0.0738      2.00000
    272      -0.0702      2.00000
    273       0.0009      2.00000
    274       0.0081      2.00000
    275       0.1063      2.00000
    276       0.1079      2.00000
    277       0.1116      2.00000
    278       0.1141      2.00000
    279       0.2005      2.00000
    280       0.2034      2.00000
    281       0.2081      2.00000
    282       0.2124      2.00000
    283       0.3971      2.00000
    284       0.4000      2.00000
    285       0.4017      2.00000
    286       0.4038      2.00000
    287       0.5880      2.00000
    288       0.5904      2.00000
    289       0.6461      2.00000
    290       0.6472      2.00000
    291       0.6500      2.00000
    292       0.6517      2.00000
    293       0.7865      2.00000
    294       0.7883      2.00000
    295       0.7910      2.00000
    296       0.7950      2.00000
    297       1.4490      2.03167
    298       1.4713      1.98799
    299       2.5694     -0.00000
    300       2.5718     -0.00000
    301       2.8584     -0.00000
    302       2.8587     -0.00000
    303       3.1229     -0.00000
    304       3.1267     -0.00000
    305       3.2290     -0.00000
    306       3.2317     -0.00000
    307       3.2390     -0.00000
    308       3.2476     -0.00000
    309       3.2480     -0.00000
    310       3.2489     -0.00000
    311       3.4678     -0.00000
    312       3.4680     -0.00000
    313       3.4692     -0.00000
    314       3.4700     -0.00000
    315       3.5535     -0.00000
    316       3.5612     -0.00000
    317       3.5627     -0.00000
    318       3.5631     -0.00000
    319       3.6088     -0.00000
    320       3.6095     -0.00000
    321       3.6105     -0.00000
    322       3.6117     -0.00000
    323       3.6752     -0.00000
    324       3.6759     -0.00000
    325       3.8896     -0.00000
    326       3.8971     -0.00000
    327       3.8993     -0.00000
    328       3.9002     -0.00000
    329       4.1482     -0.00000
    330       4.1505     -0.00000
    331       4.1536     -0.00000
    332       4.1555     -0.00000
    333       4.2579     -0.00000
    334       4.2627     -0.00000
    335       4.2633     -0.00000
    336       4.2654     -0.00000
    337       4.3372     -0.00000
    338       4.3468     -0.00000
    339       4.3859     -0.00000
    340       4.3869     -0.00000
    341       4.3927     -0.00000
    342       4.3944     -0.00000
    343       4.3976     -0.00000
    344       4.3993     -0.00000
    345       4.5176     -0.00000
    346       4.5184     -0.00000
    347       4.5201     -0.00000
    348       4.5216     -0.00000
    349       4.6644     -0.00000
    350       4.6726     -0.00000
    351       4.7701     -0.00000
    352       4.7730     -0.00000
    353       4.7739     -0.00000
    354       4.7745     -0.00000
    355       4.9372     -0.00000
    356       4.9419     -0.00000
    357       5.0114     -0.00000
    358       5.0158     -0.00000
    359       5.0169     -0.00000
    360       5.0182     -0.00000
    361       5.0189     -0.00000
    362       5.0192     -0.00000
    363       5.0287     -0.00000
    364       5.0290     -0.00000
    365       5.0948     -0.00000
    366       5.1024     -0.00000
    367       5.1032     -0.00000
    368       5.1051     -0.00000
    369       5.1440     -0.00000
    370       5.1449     -0.00000
    371       5.1474     -0.00000
    372       5.1556     -0.00000
    373       5.3223     -0.00000
    374       5.3277     -0.00000
    375       5.3777     -0.00000
    376       5.3782     -0.00000
    377       5.3805     -0.00000
    378       5.3840     -0.00000
    379       5.4974     -0.00000
    380       5.4984     -0.00000
    381       5.5011     -0.00000
    382       5.5025     -0.00000
    383       5.6858     -0.00000
    384       5.6863     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.933  26.418  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 26.418  36.866  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000  -0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.934
 -0.000  -0.000   7.934   0.000  -0.000  14.802   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.803  -0.000
 -0.000  -0.000  -0.000  -0.000   7.934  -0.000  -0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.002  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.881   0.001  -0.002   0.000   0.000  -0.000   0.000
  0.002   0.001   2.892  -0.002  -0.000  -0.648   0.000   0.000
 -0.002  -0.002  -0.002   2.893   0.000   0.000  -0.647  -0.000
 -0.000   0.000  -0.000   0.000   2.936   0.000  -0.000  -0.653
 -0.001   0.000  -0.648   0.000   0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.647  -0.000  -0.000   0.153   0.000
 -0.000   0.000   0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   18723.39913-25970.21818 16393.19330    62.68848    -0.71016   122.79201
  Hartree 25592.80911-18674.27241 24096.72008    39.06244    -3.53701    83.43310
  E(xc)   -2175.12308 -2170.59844 -2175.46410     0.06798     0.00013     0.13882
  Local  -51742.79498 37361.35086-48058.26359   -99.15134     3.21468  -202.05481
  n-local  3005.44694  3012.41925  2941.84118     0.79924     0.31894     0.77675
  augment  -404.94802  -401.92095  -382.88997    -0.11082     0.04791    -0.18740
  Kinetic  6757.04575  6515.47956  6926.08341    -3.20958    -0.51939    -4.42801
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       18.1858681    -65.4093061      3.5713221      0.1464011     -1.1849017      0.4704656
  in kB        8.0666396    -29.0133689      1.5841184      0.0649386     -0.5255825      0.2086827
  external PRESSURE =      -6.4542036 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.435E-02 0.271E+02 0.153E+01   0.775E-02 -.271E+02 -.152E+01   -.764E-02 -.607E-01 0.611E-01   -.173E-05 0.361E-05 0.338E-04
   -.612E-02 -.172E+02 0.172E+01   0.969E-02 0.171E+02 -.174E+01   -.786E-02 0.869E-01 -.631E-01   -.165E-05 0.839E-04 -.262E-04
   0.502E-01 0.271E+02 0.167E+01   -.426E-01 -.271E+02 -.165E+01   -.105E-01 -.680E-01 -.867E-01   -.320E-05 -.321E-04 0.193E-04
   0.656E-01 -.175E+02 0.589E+00   -.594E-01 0.174E+02 -.604E+00   -.971E-02 0.722E-01 0.828E-01   -.311E-05 0.978E-04 0.982E-05
   -.329E+01 -.872E+02 0.351E+02   0.279E+01 0.864E+02 -.300E+02   0.485E+00 0.628E+00 -.498E+01   0.460E-04 -.490E-03 0.198E-03
   -.579E+01 0.102E+03 -.119E+02   0.520E+01 -.101E+03 0.702E+01   0.516E+00 -.612E+00 0.488E+01   -.838E-04 0.108E-02 -.632E-03
   -.323E+01 -.809E+02 -.466E-01   0.263E+01 0.803E+02 -.465E+01   0.546E+00 0.503E+00 0.468E+01   -.488E-04 -.721E-03 -.289E-03
   -.310E+01 0.105E+03 0.172E+02   0.254E+01 -.105E+03 -.125E+02   0.509E+00 -.623E+00 -.469E+01   -.490E-04 0.361E-03 0.200E-03
   -.246E+00 0.111E+03 0.142E+01   0.220E+00 -.112E+03 -.120E+01   -.133E-01 0.700E+00 -.253E+00   -.157E-04 0.201E-03 -.990E-04
   -.146E+00 -.105E+03 0.811E+01   0.102E+00 0.105E+03 -.843E+01   0.268E-02 -.697E+00 0.340E+00   0.109E-04 -.380E-03 0.102E-04
   0.498E+00 0.109E+03 0.650E+01   -.495E+00 -.109E+03 -.670E+01   -.599E-01 0.811E+00 0.236E+00   -.237E-04 0.317E-03 0.234E-04
   0.593E+00 -.105E+03 0.301E-01   -.584E+00 0.106E+03 0.178E+00   -.582E-01 -.815E+00 -.240E+00   -.110E-04 -.428E-03 0.262E-04
   -.101E+00 -.593E+02 0.632E+01   0.111E+00 0.589E+02 -.577E+01   -.221E-01 0.837E+00 -.595E+00   0.379E-05 -.231E-04 -.321E-04
   -.915E-01 0.703E+02 -.647E+00   0.104E+00 -.699E+02 0.150E+00   -.221E-01 -.736E+00 0.527E+00   -.451E-05 -.201E-04 -.197E-04
   0.803E-01 -.571E+02 0.153E+01   -.757E-01 0.568E+02 -.200E+01   -.181E-01 0.718E+00 0.502E+00   -.292E-05 -.381E-04 -.124E-03
   0.594E-01 0.706E+02 0.272E+01   -.453E-01 -.702E+02 -.225E+01   -.224E-01 -.719E+00 -.503E+00   -.119E-04 -.138E-04 0.364E-04
   -.500E-02 0.271E+02 -.732E+00   0.894E-02 -.271E+02 0.727E+00   -.812E-02 -.681E-01 0.737E-01   -.335E-06 -.103E-03 0.216E-04
   -.127E-01 -.149E+02 0.425E+00   0.156E-01 0.149E+02 -.413E+00   -.757E-02 0.753E-01 -.782E-01   -.775E-06 -.619E-04 -.168E-04
   0.160E-01 0.271E+02 -.116E+01   -.151E-01 -.271E+02 0.118E+01   -.638E-02 -.650E-01 -.806E-01   -.972E-06 -.916E-04 -.314E-04
   0.398E-01 -.152E+02 0.120E+01   -.367E-01 0.151E+02 -.121E+01   -.709E-02 0.661E-01 0.790E-01   -.669E-06 -.309E-04 -.409E-05
   -.421E+01 -.712E+02 0.913E+01   0.368E+01 0.706E+02 -.433E+01   0.505E+00 0.485E+00 -.476E+01   0.395E-04 -.609E-03 0.224E-03
   -.385E+01 0.882E+02 -.138E+02   0.329E+01 -.875E+02 0.909E+01   0.532E+00 -.531E+00 0.473E+01   -.167E-04 0.140E-02 -.465E-03
   -.396E+01 -.787E+02 -.261E+02   0.337E+01 0.781E+02 0.213E+02   0.552E+00 0.475E+00 0.471E+01   -.148E-04 -.607E-03 -.283E-03
   -.304E+01 0.911E+02 0.198E+02   0.247E+01 -.905E+02 -.150E+02   0.532E+00 -.553E+00 -.472E+01   -.167E-04 0.100E-02 0.966E-05
   -.182E+00 0.107E+03 -.431E+01   0.150E+00 -.107E+03 0.449E+01   -.514E-03 0.796E+00 -.221E+00   -.331E-05 0.518E-03 -.481E-04
   -.464E+00 -.917E+02 0.335E+01   0.415E+00 0.923E+02 -.355E+01   0.818E-02 -.787E+00 0.241E+00   0.149E-04 -.259E-03 0.135E-04
   0.693E-01 0.108E+03 -.786E+00   -.870E-01 -.108E+03 0.585E+00   -.217E-01 0.799E+00 0.237E+00   -.545E-05 0.504E-03 0.138E-04
   0.346E+00 -.927E+02 0.195E+01   -.329E+00 0.934E+02 -.175E+01   -.573E-01 -.822E+00 -.222E+00   -.695E-05 -.265E-03 -.784E-04
   -.135E+00 -.554E+02 0.804E+00   0.147E+00 0.551E+02 -.313E+00   -.235E-01 0.748E+00 -.528E+00   0.395E-05 -.614E-04 0.579E-04
   -.888E-01 0.679E+02 -.184E+01   0.998E-01 -.676E+02 0.136E+01   -.218E-01 -.724E+00 0.517E+00   0.168E-05 0.318E-04 -.118E-04
   -.294E-01 -.564E+02 -.499E+01   0.415E-01 0.561E+02 0.451E+01   -.250E-01 0.715E+00 0.513E+00   0.102E-05 -.499E-04 -.443E-06
   0.273E-01 0.682E+02 0.347E+01   -.197E-01 -.679E+02 -.299E+01   -.230E-01 -.720E+00 -.511E+00   -.141E-05 0.258E-04 0.109E-03
   -.493E-03 0.271E+02 -.113E+01   0.350E-02 -.271E+02 0.111E+01   -.749E-02 -.694E-01 0.905E-01   -.273E-05 -.204E-05 -.223E-04
   -.731E-02 -.167E+02 -.182E+01   0.111E-01 0.166E+02 0.183E+01   -.804E-02 0.734E-01 -.802E-01   -.459E-06 0.238E-04 0.140E-04
   0.370E-01 0.271E+02 -.151E+00   -.346E-01 -.270E+02 0.161E+00   -.653E-02 -.563E-01 -.834E-01   -.135E-05 0.282E-04 -.334E-04
   0.134E-01 -.160E+02 -.217E+01   -.140E-01 0.160E+02 0.215E+01   -.494E-02 0.653E-01 0.902E-01   0.472E-06 -.236E-04 0.395E-04
   -.257E+01 -.976E+02 0.578E+01   0.204E+01 0.969E+02 -.102E+01   0.519E+00 0.518E+00 -.474E+01   0.561E-05 -.924E-03 0.151E-03
   -.286E+01 0.101E+03 -.220E+02   0.232E+01 -.100E+03 0.173E+02   0.523E+00 -.501E+00 0.471E+01   -.212E-04 0.717E-03 0.106E-03
   -.296E+01 -.100E+03 -.169E+02   0.237E+01 0.998E+02 0.122E+02   0.559E+00 0.497E+00 0.470E+01   -.364E-04 -.908E-03 -.776E-04
   -.323E+01 0.975E+02 0.662E+01   0.265E+01 -.969E+02 -.188E+01   0.555E+00 -.520E+00 -.472E+01   -.163E-04 0.986E-03 0.385E-03
   -.409E-01 0.113E+03 -.484E+01   0.512E-02 -.114E+03 0.499E+01   -.109E-01 0.791E+00 -.200E+00   -.824E-05 0.232E-03 0.397E-04
   -.186E+00 -.102E+03 -.453E+01   0.153E+00 0.102E+03 0.433E+01   -.404E-02 -.783E+00 0.242E+00   0.104E-04 -.406E-03 0.238E-04
   0.323E+00 0.113E+03 0.203E+01   -.309E+00 -.114E+03 -.222E+01   -.636E-01 0.826E+00 0.232E+00   -.259E-04 0.115E-03 0.826E-04
   -.240E-01 -.980E+02 -.981E+01   0.354E-02 0.987E+02 0.100E+02   -.177E-01 -.808E+00 -.223E+00   -.382E-05 -.311E-03 -.194E-04
   -.953E-01 -.610E+02 -.257E+00   0.106E+00 0.606E+02 0.734E+00   -.223E-01 0.729E+00 -.504E+00   0.459E-05 -.491E-04 0.961E-04
   -.631E-01 0.699E+02 -.400E+01   0.767E-01 -.696E+02 0.352E+01   -.231E-01 -.712E+00 0.506E+00   -.469E-06 0.253E-04 -.959E-04
   0.431E-01 -.617E+02 -.283E+01   -.410E-01 0.614E+02 0.235E+01   -.239E-01 0.755E+00 0.520E+00   -.412E-06 -.329E-04 -.204E-04
   -.137E-03 0.693E+02 0.871E-01   0.169E-01 -.689E+02 0.401E+00   -.284E-01 -.736E+00 -.513E+00   -.338E-05 0.490E-04 -.660E-06
   0.669E-02 0.271E+02 0.151E+01   -.333E-02 -.270E+02 -.152E+01   -.777E-02 -.588E-01 0.761E-01   0.348E-05 0.852E-05 0.388E-04
   0.932E-02 -.170E+02 0.175E+01   -.552E-02 0.170E+02 -.174E+01   -.801E-02 0.724E-01 -.768E-01   0.214E-05 0.793E-04 -.313E-04
   -.472E-01 0.271E+02 0.167E+01   0.465E-01 -.270E+02 -.165E+01   -.448E-02 -.688E-01 -.878E-01   0.350E-05 -.311E-04 0.185E-04
   -.642E-01 -.175E+02 0.588E+00   0.640E-01 0.174E+02 -.605E+00   -.519E-02 0.737E-01 0.839E-01   0.384E-05 0.927E-04 0.931E-05
   -.115E+01 -.872E+02 0.309E+02   0.601E+00 0.864E+02 -.261E+02   0.556E+00 0.563E+00 -.476E+01   -.242E-04 -.455E-03 0.159E-03
   -.144E+01 0.102E+03 -.908E+01   0.888E+00 -.101E+03 0.430E+01   0.531E+00 -.564E+00 0.475E+01   0.650E-04 0.603E-04 -.283E-03
   -.366E+01 -.779E+02 0.999E+00   0.310E+01 0.772E+02 -.574E+01   0.554E+00 0.578E+00 0.472E+01   0.952E-05 -.609E-03 -.224E-03
   -.266E+01 0.104E+03 0.190E+02   0.215E+01 -.103E+03 -.142E+02   0.511E+00 -.750E+00 -.475E+01   0.540E-04 0.305E-05 0.132E-03
   0.189E+00 0.110E+03 0.148E+01   -.223E+00 -.111E+03 -.128E+01   -.224E-02 0.791E+00 -.252E+00   0.149E-04 0.193E-03 -.600E-04
   0.100E+00 -.103E+03 0.840E+01   -.134E+00 0.104E+03 -.863E+01   -.710E-02 -.792E+00 0.260E+00   -.536E-05 -.364E-03 0.180E-04
   -.533E+00 0.108E+03 0.649E+01   0.461E+00 -.109E+03 -.668E+01   0.450E-01 0.831E+00 0.216E+00   0.265E-04 0.300E-03 0.123E-04
   -.661E+00 -.105E+03 0.892E-01   0.607E+00 0.106E+03 0.124E+00   0.360E-01 -.807E+00 -.247E+00   0.167E-04 -.431E-03 0.304E-04
   -.274E-01 -.588E+02 0.590E+01   0.401E-01 0.585E+02 -.542E+01   -.239E-01 0.742E+00 -.515E+00   0.142E-06 -.279E-04 -.180E-04
   -.322E-01 0.700E+02 -.432E+00   0.437E-01 -.697E+02 -.300E-01   -.229E-01 -.698E+00 0.491E+00   0.744E-05 0.142E-04 -.316E-04
   -.211E+00 -.571E+02 0.154E+01   0.227E+00 0.567E+02 -.201E+01   -.260E-01 0.723E+00 0.504E+00   0.504E-05 -.453E-04 -.123E-03
   -.189E+00 0.705E+02 0.277E+01   0.195E+00 -.702E+02 -.230E+01   -.207E-01 -.729E+00 -.506E+00   0.162E-04 -.180E-04 0.344E-04
   0.787E-02 0.271E+02 -.739E+00   -.470E-02 -.270E+02 0.730E+00   -.706E-02 -.738E-01 0.747E-01   0.112E-05 -.103E-03 0.198E-04
   0.147E-01 -.149E+02 0.414E+00   -.106E-01 0.148E+02 -.400E+00   -.810E-02 0.718E-01 -.776E-01   0.122E-05 -.634E-04 -.166E-04
   -.138E-01 0.271E+02 -.117E+01   0.193E-01 -.271E+02 0.118E+01   -.858E-02 -.680E-01 -.780E-01   0.183E-05 -.903E-04 -.306E-04
   -.374E-01 -.151E+02 0.120E+01   0.407E-01 0.151E+02 -.121E+01   -.805E-02 0.641E-01 0.804E-01   0.154E-05 -.318E-04 -.529E-05
   0.144E+00 -.732E+02 0.833E+01   -.693E+00 0.726E+02 -.356E+01   0.531E+00 0.485E+00 -.473E+01   -.449E-04 -.506E-03 0.183E-03
   -.140E+01 0.888E+02 -.137E+02   0.842E+00 -.882E+02 0.894E+01   0.542E+00 -.500E+00 0.471E+01   -.141E-06 0.111E-02 -.350E-03
   -.253E+01 -.748E+02 -.269E+02   0.195E+01 0.742E+02 0.221E+02   0.548E+00 0.500E+00 0.472E+01   0.164E-05 -.542E-03 -.223E-03
   -.307E+01 0.892E+02 0.203E+02   0.251E+01 -.885E+02 -.155E+02   0.543E+00 -.572E+00 -.474E+01   0.759E-05 0.917E-03 -.358E-04
   0.138E+00 0.106E+03 -.428E+01   -.172E+00 -.107E+03 0.446E+01   0.478E-02 0.803E+00 -.227E+00   0.208E-05 0.514E-03 -.392E-04
   0.348E+00 -.916E+02 0.312E+01   -.389E+00 0.922E+02 -.332E+01   0.951E-02 -.779E+00 0.244E+00   -.978E-05 -.256E-03 0.148E-04
   -.129E+00 0.108E+03 -.834E+00   0.896E-01 -.108E+03 0.638E+00   0.719E-02 0.805E+00 0.230E+00   0.105E-04 0.502E-03 0.151E-04
   -.350E+00 -.920E+02 0.216E+01   0.298E+00 0.927E+02 -.195E+01   0.175E-01 -.790E+00 -.250E+00   0.428E-05 -.285E-03 -.753E-04
   -.407E-02 -.552E+02 0.606E+00   0.132E-01 0.549E+02 -.144E+00   -.219E-01 0.686E+00 -.483E+00   -.745E-06 -.652E-04 0.612E-04
   -.411E-01 0.678E+02 -.182E+01   0.485E-01 -.675E+02 0.136E+01   -.191E-01 -.711E+00 0.497E+00   0.617E-06 0.426E-04 -.149E-04
   -.111E+00 -.563E+02 -.500E+01   0.119E+00 0.560E+02 0.453E+01   -.202E-01 0.717E+00 0.511E+00   0.259E-05 -.590E-04 -.151E-05
   -.146E+00 0.682E+02 0.350E+01   0.162E+00 -.678E+02 -.302E+01   -.207E-01 -.740E+00 -.524E+00   0.519E-05 0.256E-04 0.107E-03
   0.305E-02 0.271E+02 -.112E+01   0.458E-03 -.270E+02 0.110E+01   -.770E-02 -.714E-01 0.888E-01   0.385E-05 0.330E-05 -.218E-04
   0.105E-01 -.167E+02 -.181E+01   -.702E-02 0.166E+02 0.182E+01   -.789E-02 0.787E-01 -.761E-01   0.959E-06 0.240E-04 0.145E-04
   -.345E-01 0.271E+02 -.146E+00   0.392E-01 -.270E+02 0.158E+00   -.854E-02 -.558E-01 -.842E-01   0.219E-05 0.246E-04 -.304E-04
   -.120E-01 -.160E+02 -.217E+01   0.188E-01 0.159E+02 0.215E+01   -.103E-01 0.662E-01 0.902E-01   0.655E-06 -.263E-04 0.391E-04
   -.154E+01 -.978E+02 0.589E+01   0.101E+01 0.972E+02 -.114E+01   0.518E+00 0.517E+00 -.473E+01   -.152E-04 -.956E-03 0.131E-03
   -.194E+01 0.101E+03 -.216E+02   0.139E+01 -.100E+03 0.168E+02   0.532E+00 -.499E+00 0.472E+01   0.239E-04 0.553E-03 0.151E-03
   -.349E+01 -.999E+02 -.172E+02   0.290E+01 0.993E+02 0.124E+02   0.566E+00 0.481E+00 0.471E+01   0.326E-04 -.786E-03 -.287E-04
   -.298E+01 0.966E+02 0.646E+01   0.241E+01 -.959E+02 -.172E+01   0.562E+00 -.539E+00 -.473E+01   0.194E-05 0.984E-03 0.406E-03
   0.419E-01 0.113E+03 -.455E+01   -.566E-01 -.114E+03 0.474E+01   -.206E-01 0.748E+00 -.247E+00   0.110E-04 0.240E-03 0.333E-04
   0.201E+00 -.101E+03 -.442E+01   -.233E+00 0.102E+03 0.422E+01   -.901E-02 -.784E+00 0.240E+00   -.857E-05 -.411E-03 0.233E-04
   -.351E+00 0.113E+03 0.226E+01   0.277E+00 -.114E+03 -.242E+01   0.340E-01 0.869E+00 0.191E+00   0.329E-04 0.947E-04 0.896E-04
   -.929E-01 -.975E+02 -.995E+01   0.534E-01 0.982E+02 0.101E+02   0.203E-02 -.799E+00 -.231E+00   0.784E-05 -.323E-03 -.122E-04
   -.346E-01 -.609E+02 -.270E+00   0.461E-01 0.605E+02 0.726E+00   -.233E-01 0.708E+00 -.475E+00   -.865E-06 -.542E-04 0.980E-04
   -.620E-01 0.696E+02 -.382E+01   0.691E-01 -.694E+02 0.337E+01   -.204E-01 -.638E+00 0.454E+00   0.431E-05 0.374E-04 -.102E-03
   -.178E+00 -.617E+02 -.282E+01   0.196E+00 0.613E+02 0.234E+01   -.209E-01 0.748E+00 0.513E+00   0.330E-05 -.405E-04 -.203E-04
   -.125E+00 0.692E+02 0.795E-01   0.131E+00 -.689E+02 0.408E+00   -.172E-01 -.741E+00 -.513E+00   0.644E-05 0.480E-04 0.921E-06
   -.953E+02 -.674E+02 0.113E+02   0.983E+02 0.671E+02 -.114E+02   -.295E+01 0.260E+00 -.102E+00   0.112E-02 0.456E-03 0.509E-03
   -.343E+02 0.489E+03 -.902E+02   0.610E+02 -.502E+03 0.117E+03   -.260E+02 0.137E+02 -.259E+02   -.109E-02 -.291E-02 -.386E-02
   -.319E+02 0.499E+03 0.112E+03   0.594E+02 -.511E+03 -.138E+03   -.273E+02 0.127E+02 0.254E+02   -.678E-03 -.290E-02 0.347E-02
   -.351E+02 0.449E+03 -.108E+03   0.626E+02 -.461E+03 0.132E+03   -.276E+02 0.126E+02 -.242E+02   -.275E-03 -.535E-03 -.360E-02
   -.316E+02 0.461E+03 0.124E+03   0.592E+02 -.473E+03 -.149E+03   -.276E+02 0.125E+02 0.246E+02   -.321E-03 -.161E-02 0.212E-02
   -.315E+02 0.490E+03 -.125E+03   0.593E+02 -.502E+03 0.148E+03   -.279E+02 0.124E+02 -.238E+02   -.406E-04 -.127E-02 -.183E-02
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 -----------------------------------------------------------------------------------------------
   0.484E+03 0.103E+01 0.618E+01   -.327E-12 0.343E-11 0.426E-12   -.484E+03 -.954E+00 -.613E+01   -.257E-02 0.193E-02 -.311E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.004202     -0.016068      0.075407
      0.00000     12.39458      3.05075        -0.004251      0.035771     -0.080871
      1.93346     10.46111      5.78509        -0.002878     -0.026881     -0.071361
      1.93346     12.39458      1.68358        -0.003536      0.031380      0.067073
     -0.01777     18.24849      4.48330        -0.015064     -0.151251      0.054845
     -0.01168      4.63129      2.98189        -0.081304      0.057086     -0.015019
      1.92537     18.22826      5.75366        -0.053643     -0.076287     -0.020214
      1.93082      4.63095      1.71050        -0.048983      0.096870      0.033651
     -0.01220      6.52795      4.42233        -0.039582      0.121631     -0.027763
     -0.01379     16.33910      3.05005        -0.040771     -0.147407      0.026657
      1.92154      6.53513      5.77581        -0.057051      0.127879      0.036708
      1.91950     16.32289      1.69239        -0.049364     -0.125662     -0.032358
      0.00000     14.32804      4.41792        -0.012089      0.453674     -0.041558
      0.00000      8.52765      3.05075        -0.009435     -0.397144      0.029216
      1.93346     14.32804      5.78509        -0.013467      0.369771      0.029089
      1.93346      8.52765      1.68358        -0.008158     -0.359576     -0.032296
      0.00000     10.46111      9.88659        -0.004138     -0.025781      0.067536
      0.00000     12.39458      8.51942        -0.004672      0.029830     -0.066923
      1.93346     10.46111     11.25376        -0.005369     -0.031715     -0.065175
      1.93346     12.39458      7.15225        -0.003943      0.030712      0.069200
     -0.01971     18.23439      9.93534        -0.024068     -0.160120      0.034899
     -0.01650      4.62901      8.46819        -0.026092      0.114043      0.001797
      1.91615     18.23078     11.21491        -0.042098     -0.114825     -0.021040
      1.91956      4.62635      7.19057        -0.039262      0.109444      0.010268
     -0.01259      6.53242      9.89337        -0.032324      0.139932     -0.037109
     -0.01346     16.32621      8.51337        -0.041161     -0.145136      0.045618
      1.92101      6.53394     11.24466        -0.039431      0.134910      0.035591
      1.92184     16.31827      7.16254        -0.040113     -0.135689     -0.020877
      0.00000     14.32804      9.88659        -0.011106      0.396301     -0.036960
      0.00000      8.52765      8.51942        -0.010778     -0.383348      0.042037
      1.93346     14.32804     11.25376        -0.012864      0.373019      0.036273
      1.93346      8.52765      7.15225        -0.015284     -0.369255     -0.032469
      0.00000     10.46111     15.35526        -0.004445     -0.027635      0.077059
      0.00000     12.39458     13.98809        -0.004180      0.031876     -0.070890
      1.93346     10.46111      0.31642        -0.004109     -0.018376     -0.073929
      1.93346     12.39458     12.62092        -0.005473      0.028743      0.075069
     -0.01833     18.23262     15.39978        -0.014803     -0.159711      0.016873
     -0.01642      4.62719     13.94145        -0.022163      0.137826     -0.009520
      1.91597     18.23166      0.27382        -0.027163     -0.140271     -0.019039
      1.91742      4.62573     12.66175        -0.021750      0.125229      0.011913
     -0.01219      6.53303     15.36246        -0.046663      0.143160     -0.045968
     -0.01326     16.32295     13.98066        -0.037260     -0.131832      0.040271
      1.92382      6.54028      0.30250        -0.049751      0.129350      0.034985
      1.91999     16.32064     12.62900        -0.038110     -0.141309     -0.029078
      0.00000     14.32804     15.35526        -0.011323      0.383458     -0.026864
      0.00000      8.52765     13.98809        -0.009467     -0.376690      0.029472
      1.93346     14.32804      0.31642        -0.021697      0.393030      0.033555
      1.93346      8.52765     12.62092        -0.011575     -0.380516     -0.025313
      3.86693     10.46111      4.41792        -0.004364     -0.014923      0.065630
      3.86693     12.39458      3.05075        -0.004167      0.029273     -0.067185
      5.80039     10.46111      5.78509        -0.005168     -0.027217     -0.071264
      5.80039     12.39458      1.68358        -0.005376      0.031549      0.066559
      3.84677     18.23072      4.45726         0.007588     -0.161014      0.030352
      3.85040      4.63029      3.01075        -0.024925      0.159403     -0.022163
      5.77129     18.23161      5.75196        -0.010434     -0.145809     -0.021874
      5.77433      4.63676      1.71816         0.001143      0.118683      0.014929
      3.85358      6.53700      4.42755        -0.035898      0.132344     -0.045046
      3.85419     16.32153      3.04138        -0.040612     -0.130174      0.037143
      5.78749      6.53396      5.77474        -0.026974      0.129295      0.033805
      5.78785     16.32249      1.69184        -0.017970     -0.120414     -0.034168
      3.86693     14.32804      4.41792        -0.011041      0.395315     -0.038635
      3.86693      8.52765      3.05075        -0.011395     -0.367687      0.028461
      5.80039     14.32804      5.78509        -0.010642      0.372974      0.031642
      5.80039      8.52765      1.68358        -0.014621     -0.367351     -0.038157
      3.86693     10.46111      9.88659        -0.003842     -0.025612      0.065429
      3.86693     12.39458      8.51942        -0.003965      0.027404     -0.063730
      5.80039     10.46111     11.25376        -0.003030     -0.031157     -0.064915
      5.80039     12.39458      7.15225        -0.004763      0.030892      0.069028
      3.84629     18.23085      9.92872        -0.017907     -0.162098      0.040051
      3.84908      4.62805      8.47467        -0.015258      0.148856     -0.006654
      5.77799     18.23086     11.21425        -0.033090     -0.135196     -0.022528
      5.78098      4.62684      7.19187        -0.022118      0.121520      0.008255
      3.85404      6.53493      9.89429        -0.029279      0.133076     -0.042193
      3.85282     16.31985      8.51366        -0.031963     -0.138349      0.045758
      5.78740      6.53365     11.24453        -0.031994      0.134639      0.033903
      5.78597     16.31857      7.16329        -0.034563     -0.115804     -0.039184
      3.86693     14.32804      9.88659        -0.012734      0.371420     -0.021544
      3.86693      8.52765      8.51942        -0.011617     -0.378897      0.037541
      5.80039     14.32804     11.25376        -0.011620      0.374071      0.036373
      5.80039      8.52765      7.15225        -0.004859     -0.376152     -0.038398
      3.86693     10.46111     15.35526        -0.004152     -0.027168      0.076323
      3.86693     12.39458     13.98809        -0.004331      0.029458     -0.068761
      5.80039     10.46111      0.31642        -0.003782     -0.018101     -0.072626
      5.80039     12.39458     12.62092        -0.003458      0.028550      0.075200
      3.84822     18.23016     15.39687        -0.013341     -0.152718      0.014283
      3.84977      4.62721     13.94404        -0.014565      0.149525     -0.017745
      5.78003     18.23183      0.27318        -0.019001     -0.144693     -0.018448
      5.78180      4.62605     12.66246        -0.016032      0.130256      0.011092
      3.85371      6.53763     15.35837        -0.035228      0.135800     -0.049978
      3.85346     16.32000     13.97996        -0.040860     -0.125629      0.042989
      5.78418      6.53930      0.30146        -0.039683      0.132521      0.030614
      5.78648     16.32043     12.62951        -0.037385     -0.135218     -0.035318
      3.86693     14.32804     15.35526        -0.011771      0.379736     -0.019602
      3.86693      8.52765     13.98809        -0.013300     -0.352519      0.004601
      5.80039     14.32804      0.31642        -0.003020      0.390812      0.031411
      5.80039      8.52765     12.62092        -0.010695     -0.384040     -0.025433
      6.88871     24.98938      8.67566         0.053781     -0.001424     -0.194102
     -0.07943      2.97099      3.39033         0.693211      0.552897      0.543385
      1.89657      2.98750      1.24603         0.274914      0.401633     -0.294281
     -0.04835      2.98395      8.92359        -0.060029      0.140891      0.129554
      1.88576      2.98442      6.72845         0.068936      0.239683     -0.208415
     -0.04220      2.98549     14.40197        -0.185119      0.054048      0.080134
      1.88567      2.98323     12.20261         0.026001      0.197728     -0.169586
      3.82606      2.98871      3.46997        -0.184494      0.066894      0.091592
      5.73764      2.98775      1.26708         0.001099      0.202057     -0.165241
      3.82856      2.98767      8.93863        -0.216183      0.037211      0.064127
      5.74793      2.98297      6.73581        -0.005616      0.168828     -0.153745
      3.82984      2.98745     14.40912        -0.251619      0.014340      0.060752
      5.74971      2.98289     12.20491        -0.013305      0.158545     -0.147633
     -0.04227     19.91139      4.08626         0.130293     -0.277567     -0.267766
      1.89478     19.86959      6.22303         0.317923     -0.424306      0.323124
     -0.03761     19.87948      9.48837        -0.124555     -0.103557     -0.138501
      1.88409     19.87112     11.67843         0.071323     -0.234051      0.215893
     -0.03624     19.87598     14.94344        -0.201405     -0.056472     -0.092025
      1.88312     19.87268      0.73699         0.013996     -0.190120      0.171253
      3.82860     19.87244      3.99707        -0.211362     -0.057132     -0.065630
      5.72189     19.87170      6.22626        -0.108965     -0.112687      0.056663
      3.83243     19.87155      9.47014        -0.214537     -0.032042     -0.085611
      5.74200     19.87168     11.67753        -0.028369     -0.158952      0.149298
      3.83220     19.87150     14.93501        -0.261078     -0.019523     -0.061997
      5.74785     19.87295      0.73461        -0.029978     -0.155302      0.135593
      6.91196      2.59143      2.89389        -0.529064     -0.343401     -0.175599
      1.13840      2.57774      1.70794        -0.220859     -0.188042     -0.044928
      6.90771      2.56465      8.48356         0.151395      0.042848      0.236149
      1.11725      2.56409      7.17438         0.002673     -0.047071     -0.165527
      6.90615      2.55962     13.97589         0.264598      0.109545      0.292170
      1.11217      2.56251     12.64204         0.050362     -0.015001     -0.191814
      3.04221      2.55928      3.04664         0.250827      0.106269      0.288902
      4.96225      2.56951      1.70890         0.090192      0.023510     -0.207050
      3.04027      2.55492      8.52426         0.292959      0.127339      0.305670
      4.97148      2.56273      7.17336         0.091092      0.014222     -0.214305
      3.03881      2.55603     13.99616         0.324029      0.147889      0.317372
      4.97329      2.56188     12.64179         0.095527      0.015874     -0.215340
      6.92677     20.31167      4.55521        -0.069280      0.079932     -0.132941
      1.13903     20.28286      5.76099        -0.230530      0.199421      0.028355
      6.91523     20.30561      9.91737         0.191479     -0.069676     -0.255264
      1.11760     20.29361     11.23059         0.007118      0.044955      0.163042
      6.91007     20.30412     15.36333         0.268079     -0.116885     -0.295739
      1.11148     20.29302      0.29302         0.059299      0.011351      0.191708
      3.04458     20.30353      4.41993         0.266754     -0.114208     -0.301632
      4.95212     20.29161      5.76790         0.207612     -0.086137      0.288489
      3.04255     20.30727      9.87758         0.284757     -0.125275     -0.306937
      4.96875     20.29357     11.23426         0.108771     -0.027401      0.226887
      3.04000     20.30340     15.34499         0.326432     -0.149492     -0.321018
      4.97198     20.29437      0.29608         0.111433     -0.021876      0.223369
      6.43412     27.07307     10.48672        -0.032784      0.260897     -0.090491
      5.84961     26.24738     11.94590        -0.094279     -0.015788      0.061095
      7.54999     26.05964     11.43375         0.164478      0.146479      0.183877
      7.38104     23.66695     11.35624         0.166117     -0.189433      0.184594
      5.66890     23.67896     11.85832        -0.109856      0.018466      0.091853
      6.14265     22.88759     10.34126        -0.076698     -0.270915     -0.122774
      6.25489     27.17633      7.13397        -0.003043      0.238169      0.116397
      6.95250     26.21541      5.81051         0.111320      0.171698     -0.205564
      5.20126     26.55786      5.84747        -0.148882     -0.006881     -0.081706
      5.01537     23.83890      5.76994        -0.152877      0.029833     -0.091285
      6.79704     23.93199      5.75336         0.120823     -0.175592     -0.242586
      5.96019     23.00616      7.02175        -0.037111     -0.252592      0.100945
      0.08696     26.16057      8.63373         0.004158      0.045152      0.006961
      7.63781     23.69791      8.56048         0.008256     -0.036085      0.004989
      6.14234     24.99508     10.24748         0.252470     -0.105007      0.233411
      5.87995     25.10414      7.25319         0.365048     -0.090934      0.114643
      6.51195     26.15709     11.07239        -0.184929     -0.452281     -0.053744
      6.34260     23.73780     10.99265        -0.139159      0.578698     -0.087592
      6.07564     26.32871      6.47165        -0.150225     -0.402734     -0.011946
      5.90852     23.90458      6.40613        -0.128868      0.476672      0.079779
 -----------------------------------------------------------------------------------
    total drift:                               -0.006287      0.077377      0.045258


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -892.4100651072 eV

  energy  without entropy=     -892.4511658595  energy(sigma->0) =     -892.42376536
 
 d Force = 0.3690771E+00[ 0.254E+00, 0.484E+00]  d Energy = 0.3697611E+00-0.684E-03
 d Force =-0.9753347E+02[-0.983E+02,-0.967E+02]  d Ewald  =-0.9752659E+02-0.688E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.369761  1 .order   -0.369077   -0.484015   -0.254139
  (g-gl).g = 0.894E+00      g.g   = 0.899E+00  gl.gl    = 0.104E+01
 g(Force)  = 0.899E+00   g(Stress)= 0.000E+00 ortho     = 0.874E-03
 gamma     =   0.85784
 trial     =   0.53767
 opt step  =   1.13210  (harmonic =   1.13210) maximal distance =0.05279018
 next E    =  -892.549863   (d E  =  -0.50956)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1821313E+00  (-0.1169637E+02)
 number of electron     595.9999598 magnetization 
 augmentation part       -4.9531653 magnetization 

  free energy =  -0.892227929535E+03  energy without entropy=  -0.892268733062E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3450827E+00  (-0.3950066E+00)
 number of electron     595.9999602 magnetization 
 augmentation part       -5.0439941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7262
  0.7262

  free energy =  -0.892573012211E+03  energy without entropy=  -0.892617612384E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.9095294E-02  (-0.2385522E-01)
 number of electron     595.9999599 magnetization 
 augmentation part       -5.0257230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  0.6648  0.6648

  free energy =  -0.892563916917E+03  energy without entropy=  -0.892605920324E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.9466292E-02  (-0.1056354E-01)
 number of electron     595.9999601 magnetization 
 augmentation part       -5.0196703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9303
  1.2015  1.2015  0.3879

  free energy =  -0.892554450625E+03  energy without entropy=  -0.892601768464E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.5860335E-04  (-0.3313621E-02)
 number of electron     595.9999601 magnetization 
 augmentation part       -5.0463465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9688
  2.0394  1.0281  0.4038  0.4038

  free energy =  -0.892554509228E+03  energy without entropy=  -0.892593761070E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.5265461E-02  (-0.5010006E-02)
 number of electron     595.9999600 magnetization 
 augmentation part       -5.0603497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9075
  2.1883  0.8992  0.6584  0.3957  0.3957

  free energy =  -0.892549243767E+03  energy without entropy=  -0.892590730440E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.5671805E-03  (-0.1080254E-02)
 number of electron     595.9999600 magnetization 
 augmentation part       -5.0465597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9458
  2.2387  0.9574  0.9574  0.7649  0.3782  0.3782

  free energy =  -0.892548676587E+03  energy without entropy=  -0.892589839730E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.8234296E-04  (-0.2980211E-03)
 number of electron     595.9999600 magnetization 
 augmentation part       -5.0332762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9742
  2.3138  1.1735  1.1735  0.7029  0.7029  0.3764  0.3764

  free energy =  -0.892548594244E+03  energy without entropy=  -0.892591463919E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7115457E-04  (-0.4596204E-04)
 number of electron     595.9999600 magnetization 
 augmentation part       -5.0332328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0041
  2.3530  1.2838  1.2838  0.8157  0.8157  0.7292  0.3758  0.3758

  free energy =  -0.892548523089E+03  energy without entropy=  -0.892590875798E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1277708E-04  (-0.2549777E-04)
 number of electron     595.9999600 magnetization 
 augmentation part       -5.0355271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0231
  2.4847  1.3220  1.3220  0.8500  0.8500  0.8137  0.8137  0.3760  0.3760

  free energy =  -0.892548535866E+03  energy without entropy=  -0.892590747581E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.2395442E-05  (-0.6213681E-05)
 number of electron     595.9999600 magnetization 
 augmentation part       -5.0355271 magnetization 

  free energy =  -0.892548538262E+03  energy without entropy=  -0.892590853784E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6473       2 -87.6473       3 -87.6406       4 -87.6399       5 -87.6662
       6 -87.6421       7 -87.6289       8 -87.6314       9 -87.5311      10 -87.5386
      11 -87.5171      12 -87.5192      13 -87.6557      14 -87.6529      15 -87.6440
      16 -87.6453      17 -87.6388      18 -87.6396      19 -87.6376      20 -87.6385
      21 -87.6431      22 -87.6430      23 -87.6321      24 -87.6408      25 -87.5193
      26 -87.5207      27 -87.5190      28 -87.5152      29 -87.6454      30 -87.6450
      31 -87.6426      32 -87.6459      33 -87.6392      34 -87.6386      35 -87.6381
      36 -87.6384      37 -87.6477      38 -87.6467      39 -87.6414      40 -87.6442
      41 -87.5185      42 -87.5175      43 -87.5161      44 -87.5155      45 -87.6442
      46 -87.6424      47 -87.6473      48 -87.6424      49 -87.6403      50 -87.6400
      51 -87.6408      52 -87.6402      53 -87.6455      54 -87.6418      55 -87.6474
      56 -87.6399      57 -87.5134      58 -87.5146      59 -87.5184      60 -87.5171
      61 -87.6457      62 -87.6451      63 -87.6440      64 -87.6471      65 -87.6393
      66 -87.6389      67 -87.6381      68 -87.6383      69 -87.6415      70 -87.6439
      71 -87.6381      72 -87.6438      73 -87.5156      74 -87.5108      75 -87.5194
      76 -87.5161      77 -87.6414      78 -87.6465      79 -87.6429      80 -87.6476
      81 -87.6397      82 -87.6406      83 -87.6389      84 -87.6386      85 -87.6464
      86 -87.6484      87 -87.6411      88 -87.6467      89 -87.5084      90 -87.5142
      91 -87.5127      92 -87.5157      93 -87.6474      94 -87.6382      95 -87.6467
      96 -87.6437      97 -86.6502      98 -74.4797      99 -74.4833     100 -74.4954
     101 -74.4890     102 -74.5097     103 -74.4900     104 -74.5229     105 -74.5424
     106 -74.5096     107 -74.5025     108 -74.5170     109 -74.4990     110 -74.5248
     111 -74.4450     112 -74.5117     113 -74.4644     114 -74.5128     115 -74.4882
     116 -74.5182     117 -74.5135     118 -74.5097     119 -74.4871     120 -74.5115
     121 -74.4888     122 -38.4351     123 -38.3364     124 -38.3665     125 -38.3805
     126 -38.3814     127 -38.3899     128 -38.4100     129 -38.4132     130 -38.3899
     131 -38.3918     132 -38.3948     133 -38.3956     134 -38.4193     135 -38.3438
     136 -38.4033     137 -38.3602     138 -38.3913     139 -38.3886     140 -38.4043
     141 -38.3778     142 -38.3910     143 -38.3771     144 -38.3965     145 -38.3875
     146 -35.4885     147 -35.2572     148 -35.2329     149 -35.3124     150 -35.3107
     151 -35.6198     152 -35.5323     153 -35.2725     154 -35.2742     155 -35.3065
     156 -35.3250     157 -35.4903     158 -33.8385     159 -33.8276     160 -66.2286
     161 -66.2988     162 -52.4002     163 -52.4546     164 -52.4125     165 -52.4118
 
 
 
 E-fermi :   1.6051     XC(G=0):  -6.8701     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0831      2.00000
      2     -19.0555      2.00000
      3     -19.0355      2.00000
      4     -19.0308      2.00000
      5     -19.0274      2.00000
      6     -19.0238      2.00000
      7     -18.7426      2.00000
      8     -18.7374      2.00000
      9     -18.7219      2.00000
     10     -18.7201      2.00000
     11     -18.7162      2.00000
     12     -18.7149      2.00000
     13     -18.7097      2.00000
     14     -18.7064      2.00000
     15     -18.7020      2.00000
     16     -18.6992      2.00000
     17     -18.6900      2.00000
     18     -18.6878      2.00000
     19     -18.4576      2.00000
     20     -18.4529      2.00000
     21     -18.4526      2.00000
     22     -18.4463      2.00000
     23     -18.4390      2.00000
     24     -18.4325      2.00000
     25     -15.6898      2.00000
     26     -15.4412      2.00000
     27     -10.9518      2.00000
     28     -10.8830      2.00000
     29     -10.1785      2.00000
     30      -9.7814      2.00000
     31      -9.7107      2.00000
     32      -9.7092      2.00000
     33      -9.3411      2.00000
     34      -9.3366      2.00000
     35      -9.3027      2.00000
     36      -9.0646      2.00000
     37      -8.9185      2.00000
     38      -8.9148      2.00000
     39      -8.6698      2.00000
     40      -8.5044      2.00000
     41      -8.4206      2.00000
     42      -8.4172      2.00000
     43      -8.3355      2.00000
     44      -8.3350      2.00000
     45      -8.1812      2.00000
     46      -8.1803      2.00000
     47      -8.1143      2.00000
     48      -8.1110      2.00000
     49      -7.9908      2.00000
     50      -7.9894      2.00000
     51      -7.9892      2.00000
     52      -7.9879      2.00000
     53      -7.9753      2.00000
     54      -7.9748      2.00000
     55      -7.9481      2.00000
     56      -7.9399      2.00000
     57      -7.9375      2.00000
     58      -7.8525      2.00000
     59      -7.8476      2.00000
     60      -7.6954      2.00000
     61      -7.6895      2.00000
     62      -7.6859      2.00000
     63      -7.6849      2.00000
     64      -7.5339      2.00000
     65      -7.5209      2.00000
     66      -7.4283      2.00000
     67      -7.4243      2.00000
     68      -7.4119      2.00000
     69      -7.4096      2.00000
     70      -7.3195      2.00000
     71      -7.0942      2.00000
     72      -7.0763      2.00000
     73      -7.0232      2.00000
     74      -7.0193      2.00000
     75      -7.0050      2.00000
     76      -7.0010      2.00000
     77      -6.7567      2.00000
     78      -6.6348      2.00000
     79      -6.6275      2.00000
     80      -6.5598      2.00000
     81      -6.5540      2.00000
     82      -6.5483      2.00000
     83      -6.5413      2.00000
     84      -6.5370      2.00000
     85      -6.5226      2.00000
     86      -6.4900      2.00000
     87      -6.4865      2.00000
     88      -6.4701      2.00000
     89      -6.4675      2.00000
     90      -6.3878      2.00000
     91      -6.3724      2.00000
     92      -6.0359      2.00000
     93      -5.9265      2.00000
     94      -5.9127      2.00000
     95      -5.8901      2.00000
     96      -5.8881      2.00000
     97      -5.8792      2.00000
     98      -5.8761      2.00000
     99      -5.6773      2.00000
    100      -5.6744      2.00000
    101      -5.5967      2.00000
    102      -5.5935      2.00000
    103      -5.4514      2.00000
    104      -5.3796      2.00000
    105      -5.3725      2.00000
    106      -5.3017      2.00000
    107      -5.2983      2.00000
    108      -5.2950      2.00000
    109      -5.2906      2.00000
    110      -5.2210      2.00000
    111      -5.2097      2.00000
    112      -5.0869      2.00000
    113      -5.0861      2.00000
    114      -5.0850      2.00000
    115      -5.0846      2.00000
    116      -4.9617      2.00000
    117      -4.9507      2.00000
    118      -4.9492      2.00000
    119      -4.9455      2.00000
    120      -4.9302      2.00000
    121      -4.9178      2.00000
    122      -4.9067      2.00000
    123      -4.9033      2.00000
    124      -4.8914      2.00000
    125      -4.8806      2.00000
    126      -4.8793      2.00000
    127      -4.7816      2.00000
    128      -4.7552      2.00000
    129      -4.7522      2.00000
    130      -4.7473      2.00000
    131      -4.7316      2.00000
    132      -4.5850      2.00000
    133      -4.5117      2.00000
    134      -4.4170      2.00000
    135      -4.4123      2.00000
    136      -4.4056      2.00000
    137      -4.1904      2.00000
    138      -4.1559      2.00000
    139      -4.1520      2.00000
    140      -4.0806      2.00000
    141      -4.0789      2.00000
    142      -4.0286      2.00000
    143      -4.0271      2.00000
    144      -4.0236      2.00000
    145      -3.7265      2.00000
    146      -3.7255      2.00000
    147      -3.4995      2.00000
    148      -3.4933      2.00000
    149      -3.4122      2.00000
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    349       4.6552     -0.00000
    350       4.6636     -0.00000
    351       4.7779     -0.00000
    352       4.7797     -0.00000
    353       4.7808     -0.00000
    354       4.7822     -0.00000
    355       4.9608     -0.00000
    356       4.9652     -0.00000
    357       5.0182     -0.00000
    358       5.0199     -0.00000
    359       5.0204     -0.00000
    360       5.0216     -0.00000
    361       5.0262     -0.00000
    362       5.0265     -0.00000
    363       5.0396     -0.00000
    364       5.0453     -0.00000
    365       5.1022     -0.00000
    366       5.1091     -0.00000
    367       5.1107     -0.00000
    368       5.1127     -0.00000
    369       5.1322     -0.00000
    370       5.1339     -0.00000
    371       5.1368     -0.00000
    372       5.1452     -0.00000
    373       5.3104     -0.00000
    374       5.3152     -0.00000
    375       5.3951     -0.00000
    376       5.3961     -0.00000
    377       5.3977     -0.00000
    378       5.4011     -0.00000
    379       5.5222     -0.00000
    380       5.5241     -0.00000
    381       5.5274     -0.00000
    382       5.5281     -0.00000
    383       5.6856     -0.00000
    384       5.6870     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.415  36.863  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.802  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.002  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.881   0.001  -0.002   0.000   0.000  -0.000  -0.000
  0.002   0.001   2.893  -0.002  -0.000  -0.648   0.000   0.000
 -0.002  -0.002  -0.002   2.894   0.000   0.000  -0.647  -0.000
 -0.000   0.000  -0.000   0.000   2.936   0.000  -0.000  -0.653
 -0.001   0.000  -0.648   0.000   0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.647  -0.000  -0.000   0.153   0.000
 -0.000  -0.000   0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   18803.40468-26241.39073 16694.06964    60.82035     0.99887   118.56718
  Hartree 25691.42458-18898.45522 24341.74087    39.30461    -4.34118    82.32527
  E(xc)   -2175.11176 -2169.80783 -2174.81204     0.06269    -0.00212     0.14247
  Local  -51929.90501 37852.31012-48595.45162   -98.12001     2.97037  -197.18446
  n-local  3013.16054  3008.02054  2944.54129     0.82744     0.45594     0.50987
  augment  -404.80505  -402.25319  -383.97802    -0.09134     0.01441    -0.16547
  Kinetic  6759.78443  6517.23018  6914.09088    -2.92469    -0.78160    -4.12906
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       20.3034173    -71.9951281      2.5520080     -0.1209440     -0.6853107      0.0658057
  in kB        9.0059133    -31.9346182      1.1319849     -0.0536467     -0.3039808      0.0291892
  external PRESSURE =      -7.2655733 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.290E-02 0.271E+02 0.154E+01   0.642E-02 -.271E+02 -.154E+01   -.870E-02 -.610E-01 0.634E-01   0.492E-05 0.154E-03 0.186E-03
   -.411E-02 -.172E+02 0.172E+01   0.841E-02 0.171E+02 -.173E+01   -.916E-02 0.885E-01 -.652E-01   -.206E-05 0.550E-04 -.770E-04
   0.557E-01 0.271E+02 0.166E+01   -.463E-01 -.270E+02 -.163E+01   -.125E-01 -.671E-01 -.949E-01   -.972E-06 0.121E-03 -.328E-04
   0.705E-01 -.175E+02 0.594E+00   -.628E-01 0.174E+02 -.631E+00   -.116E-01 0.740E-01 0.918E-01   0.148E-05 0.138E-03 0.158E-03
   -.346E+01 -.897E+02 0.327E+02   0.294E+01 0.890E+02 -.279E+02   0.513E+00 0.718E+00 -.502E+01   -.557E-05 -.526E-02 0.488E-04
   -.530E+01 0.104E+03 -.987E+01   0.473E+01 -.103E+03 0.514E+01   0.460E+00 -.587E+00 0.493E+01   0.118E-03 0.339E-02 0.453E-04
   -.315E+01 -.841E+02 0.185E+01   0.257E+01 0.835E+02 -.637E+01   0.508E+00 0.659E+00 0.480E+01   -.682E-04 -.423E-02 -.280E-03
   -.298E+01 0.108E+03 0.152E+02   0.242E+01 -.107E+03 -.107E+02   0.533E+00 -.618E+00 -.481E+01   -.156E-03 0.429E-02 0.477E-03
   -.184E+00 0.112E+03 0.165E+01   0.157E+00 -.113E+03 -.150E+01   -.383E-02 0.621E+00 -.339E+00   0.393E-05 0.343E-02 -.271E-03
   -.123E+00 -.106E+03 0.798E+01   0.797E-01 0.106E+03 -.821E+01   0.937E-02 -.642E+00 0.400E+00   -.131E-04 -.407E-02 -.193E-03
   0.525E+00 0.110E+03 0.610E+01   -.516E+00 -.110E+03 -.623E+01   -.530E-01 0.678E+00 0.351E+00   -.639E-04 0.402E-02 -.572E-03
   0.615E+00 -.106E+03 0.405E+00   -.596E+00 0.107E+03 -.268E+00   -.557E-01 -.697E+00 -.347E+00   -.641E-04 -.438E-02 0.296E-03
   -.113E+00 -.595E+02 0.611E+01   0.122E+00 0.591E+02 -.560E+01   -.235E-01 0.805E+00 -.555E+00   0.471E-05 -.115E-02 -.200E-03
   -.991E-01 0.705E+02 -.405E+00   0.112E+00 -.702E+02 -.476E-01   -.241E-01 -.700E+00 0.481E+00   -.337E-05 0.901E-03 -.120E-05
   0.506E-01 -.573E+02 0.184E+01   -.475E-01 0.570E+02 -.225E+01   -.189E-01 0.670E+00 0.443E+00   -.204E-04 -.134E-02 -.335E-03
   0.338E-01 0.708E+02 0.238E+01   -.210E-01 -.705E+02 -.198E+01   -.231E-01 -.660E+00 -.436E+00   -.858E-05 0.812E-03 0.350E-04
   -.416E-02 0.271E+02 -.719E+00   0.830E-02 -.271E+02 0.698E+00   -.911E-02 -.662E-01 0.797E-01   0.531E-05 -.747E-05 0.231E-04
   -.112E-01 -.149E+02 0.414E+00   0.146E-01 0.148E+02 -.390E+00   -.873E-02 0.759E-01 -.824E-01   0.210E-06 -.427E-03 -.211E-03
   0.161E-01 0.271E+02 -.116E+01   -.153E-01 -.271E+02 0.120E+01   -.681E-02 -.624E-01 -.878E-01   0.128E-05 -.143E-04 -.203E-03
   0.399E-01 -.151E+02 0.121E+01   -.367E-01 0.151E+02 -.124E+01   -.797E-02 0.631E-01 0.880E-01   0.327E-05 -.334E-03 -.155E-04
   -.427E+01 -.744E+02 0.714E+01   0.374E+01 0.738E+02 -.251E+01   0.516E+00 0.646E+00 -.485E+01   0.115E-03 -.539E-02 -.535E-03
   -.371E+01 0.914E+02 -.119E+02   0.316E+01 -.907E+02 0.732E+01   0.525E+00 -.702E+00 0.484E+01   0.783E-04 0.576E-02 -.527E-03
   -.390E+01 -.819E+02 -.240E+02   0.331E+01 0.813E+02 0.195E+02   0.531E+00 0.656E+00 0.481E+01   -.463E-05 -.558E-02 0.476E-04
   -.297E+01 0.942E+02 0.177E+02   0.240E+01 -.935E+02 -.131E+02   0.521E+00 -.679E+00 -.484E+01   -.108E-03 0.552E-02 -.941E-03
   -.138E+00 0.108E+03 -.403E+01   0.109E+00 -.108E+03 0.415E+01   -.190E-02 0.677E+00 -.317E+00   0.644E-05 0.470E-02 0.145E-03
   -.435E+00 -.929E+02 0.313E+01   0.385E+00 0.935E+02 -.326E+01   0.188E-01 -.675E+00 0.322E+00   0.626E-05 -.445E-02 -.492E-03
   0.809E-01 0.109E+03 -.106E+01   -.971E-01 -.110E+03 0.934E+00   -.145E-01 0.674E+00 0.342E+00   -.222E-04 0.468E-02 -.170E-04
   0.353E+00 -.939E+02 0.217E+01   -.331E+00 0.945E+02 -.205E+01   -.542E-01 -.693E+00 -.328E+00   -.336E-04 -.420E-02 -.393E-03
   -.153E+00 -.556E+02 0.502E+00   0.164E+00 0.553E+02 -.659E-01   -.246E-01 0.699E+00 -.471E+00   0.626E-05 -.160E-02 0.298E-04
   -.996E-01 0.682E+02 -.155E+01   0.110E+00 -.679E+02 0.112E+01   -.228E-01 -.679E+00 0.465E+00   -.339E-05 0.138E-02 -.667E-04
   -.525E-01 -.567E+02 -.471E+01   0.624E-01 0.563E+02 0.429E+01   -.251E-01 0.669E+00 0.456E+00   -.522E-05 -.154E-02 0.116E-03
   0.438E-03 0.685E+02 0.316E+01   0.248E-02 -.682E+02 -.275E+01   -.230E-01 -.673E+00 -.452E+00   -.110E-04 0.129E-02 0.120E-04
   0.770E-03 0.271E+02 -.112E+01   0.326E-02 -.270E+02 0.109E+01   -.910E-02 -.693E-01 0.951E-01   0.520E-06 0.969E-04 0.884E-04
   -.717E-02 -.166E+02 -.183E+01   0.112E-01 0.166E+02 0.186E+01   -.897E-02 0.715E-01 -.874E-01   0.111E-05 -.481E-04 -.169E-04
   0.371E-01 0.270E+02 -.160E+00   -.347E-01 -.270E+02 0.194E+00   -.719E-02 -.498E-01 -.942E-01   -.114E-05 0.128E-03 -.374E-04
   0.121E-01 -.160E+02 -.216E+01   -.136E-01 0.159E+02 0.213E+01   -.493E-02 0.647E-01 0.970E-01   0.234E-05 -.219E-03 0.138E-03
   -.264E+01 -.101E+03 0.395E+01   0.210E+01 0.100E+03 0.656E+00   0.514E+00 0.724E+00 -.486E+01   0.276E-04 -.700E-02 0.583E-03
   -.282E+01 0.104E+03 -.201E+02   0.228E+01 -.103E+03 0.155E+02   0.500E+00 -.676E+00 0.482E+01   0.861E-05 0.642E-02 0.818E-03
   -.296E+01 -.104E+03 -.150E+02   0.238E+01 0.103E+03 0.105E+02   0.557E+00 0.676E+00 0.481E+01   -.109E-03 -.680E-02 0.452E-03
   -.316E+01 0.101E+03 0.472E+01   0.259E+01 -.100E+03 -.150E+00   0.558E+00 -.682E+00 -.484E+01   -.222E-04 0.651E-02 0.615E-03
   0.766E-02 0.114E+03 -.454E+01   -.374E-01 -.115E+03 0.463E+01   -.537E-02 0.656E+00 -.301E+00   -.165E-04 0.388E-02 0.526E-03
   -.148E+00 -.103E+03 -.479E+01   0.118E+00 0.103E+03 0.466E+01   -.409E-02 -.664E+00 0.332E+00   0.232E-05 -.466E-02 0.300E-03
   0.296E+00 0.114E+03 0.169E+01   -.287E+00 -.115E+03 -.181E+01   -.538E-01 0.662E+00 0.349E+00   -.547E-04 0.350E-02 0.131E-03
   -.136E-01 -.993E+02 -.952E+01   -.576E-02 0.999E+02 0.964E+01   -.303E-02 -.683E+00 -.319E+00   -.274E-04 -.467E-02 0.581E-03
   -.113E+00 -.612E+02 -.570E+00   0.123E+00 0.609E+02 0.992E+00   -.228E-01 0.684E+00 -.450E+00   -.513E-05 -.111E-02 0.316E-03
   -.816E-01 0.701E+02 -.367E+01   0.935E-01 -.698E+02 0.326E+01   -.238E-01 -.658E+00 0.444E+00   -.602E-05 0.990E-03 -.264E-04
   0.147E-01 -.620E+02 -.256E+01   -.181E-01 0.616E+02 0.214E+01   -.239E-01 0.719E+00 0.468E+00   -.160E-04 -.103E-02 0.985E-04
   -.182E-01 0.695E+02 -.180E+00   0.330E-01 -.692E+02 0.610E+00   -.291E-01 -.691E+00 -.459E+00   0.467E-05 0.118E-02 0.145E-04
   0.436E-02 0.270E+02 0.151E+01   -.932E-03 -.270E+02 -.154E+01   -.863E-02 -.574E-01 0.845E-01   0.194E-05 0.142E-03 0.181E-03
   0.711E-02 -.170E+02 0.175E+01   -.326E-02 0.170E+02 -.172E+01   -.887E-02 0.719E-01 -.848E-01   -.660E-06 0.553E-04 -.794E-04
   -.530E-01 0.271E+02 0.166E+01   0.513E-01 -.270E+02 -.163E+01   -.466E-02 -.683E-01 -.946E-01   -.378E-07 0.117E-03 -.335E-04
   -.697E-01 -.175E+02 0.596E+00   0.684E-01 0.174E+02 -.631E+00   -.533E-02 0.734E-01 0.912E-01   0.398E-05 0.143E-03 0.153E-03
   -.125E+01 -.904E+02 0.289E+02   0.700E+00 0.896E+02 -.243E+02   0.563E+00 0.756E+00 -.490E+01   -.470E-04 -.550E-02 0.281E-03
   -.160E+01 0.105E+03 -.720E+01   0.103E+01 -.104E+03 0.257E+01   0.543E+00 -.693E+00 0.489E+01   -.595E-04 0.487E-02 -.576E-03
   -.349E+01 -.812E+02 0.257E+01   0.294E+01 0.804E+02 -.716E+01   0.502E+00 0.755E+00 0.489E+01   0.171E-03 -.463E-02 -.526E-03
   -.253E+01 0.106E+03 0.171E+02   0.202E+01 -.105E+03 -.125E+02   0.528E+00 -.723E+00 -.484E+01   0.183E-03 0.489E-02 0.579E-03
   0.180E+00 0.111E+03 0.174E+01   -.208E+00 -.112E+03 -.161E+01   0.360E-02 0.638E+00 -.366E+00   -.273E-04 0.364E-02 -.258E-03
   0.122E+00 -.104E+03 0.814E+01   -.152E+00 0.105E+03 -.829E+01   -.595E-02 -.653E+00 0.359E+00   -.185E-04 -.424E-02 -.256E-03
   -.495E+00 0.109E+03 0.609E+01   0.422E+00 -.110E+03 -.621E+01   0.490E-01 0.693E+00 0.343E+00   0.380E-04 0.403E-02 -.575E-03
   -.621E+00 -.106E+03 0.471E+00   0.562E+00 0.107E+03 -.326E+00   0.359E-01 -.689E+00 -.359E+00   0.491E-04 -.438E-02 0.286E-03
   -.502E-01 -.590E+02 0.560E+01   0.626E-01 0.587E+02 -.519E+01   -.250E-01 0.692E+00 -.453E+00   -.776E-05 -.119E-02 -.225E-03
   -.613E-01 0.703E+02 -.112E+00   0.705E-01 -.700E+02 -.284E+00   -.229E-01 -.646E+00 0.426E+00   -.750E-05 0.913E-03 0.289E-04
   -.215E+00 -.573E+02 0.183E+01   0.230E+00 0.570E+02 -.225E+01   -.271E-01 0.678E+00 0.447E+00   0.928E-05 -.135E-02 -.337E-03
   -.203E+00 0.708E+02 0.243E+01   0.208E+00 -.704E+02 -.203E+01   -.218E-01 -.677E+00 -.444E+00   0.176E-06 0.823E-03 0.235E-04
   0.667E-02 0.271E+02 -.724E+00   -.318E-02 -.270E+02 0.702E+00   -.819E-02 -.746E-01 0.786E-01   0.545E-06 -.617E-05 0.288E-04
   0.128E-01 -.148E+02 0.405E+00   -.854E-02 0.148E+02 -.377E+00   -.907E-02 0.728E-01 -.822E-01   -.479E-05 -.422E-03 -.206E-03
   -.144E-01 0.271E+02 -.117E+01   0.206E-01 -.271E+02 0.120E+01   -.103E-01 -.653E-01 -.851E-01   -.289E-05 -.164E-04 -.206E-03
   -.380E-01 -.151E+02 0.121E+01   0.416E-01 0.151E+02 -.124E+01   -.929E-02 0.618E-01 0.887E-01   0.541E-05 -.336E-03 -.122E-04
   0.893E-01 -.767E+02 0.648E+01   -.637E+00 0.760E+02 -.186E+01   0.535E+00 0.701E+00 -.484E+01   -.134E-03 -.553E-02 -.431E-03
   -.147E+01 0.921E+02 -.118E+02   0.907E+00 -.914E+02 0.722E+01   0.566E+00 -.697E+00 0.485E+01   -.502E-04 0.626E-02 -.672E-03
   -.243E+01 -.781E+02 -.249E+02   0.186E+01 0.775E+02 0.203E+02   0.521E+00 0.685E+00 0.484E+01   0.622E-04 -.594E-02 0.162E-05
   -.297E+01 0.923E+02 0.183E+02   0.240E+01 -.916E+02 -.137E+02   0.534E+00 -.704E+00 -.485E+01   0.129E-03 0.567E-02 -.966E-03
   0.148E+00 0.108E+03 -.399E+01   -.179E+00 -.108E+03 0.410E+01   0.202E-02 0.665E+00 -.330E+00   -.257E-04 0.475E-02 0.153E-03
   0.349E+00 -.928E+02 0.291E+01   -.390E+00 0.934E+02 -.303E+01   0.996E-02 -.642E+00 0.326E+00   -.450E-04 -.451E-02 -.487E-03
   -.988E-01 0.109E+03 -.111E+01   0.617E-01 -.109E+03 0.984E+00   0.109E-01 0.678E+00 0.335E+00   -.162E-05 0.470E-02 -.158E-04
   -.257E+00 -.933E+02 0.244E+01   0.212E+00 0.939E+02 -.230E+01   0.146E-01 -.646E+00 -.371E+00   0.329E-04 -.426E-02 -.384E-03
   -.227E-01 -.554E+02 0.280E+00   0.320E-01 0.551E+02 0.122E+00   -.232E-01 0.630E+00 -.419E+00   -.116E-04 -.161E-02 0.221E-04
   -.633E-01 0.681E+02 -.151E+01   0.700E-01 -.678E+02 0.111E+01   -.201E-01 -.664E+00 0.437E+00   -.546E-05 0.138E-02 -.503E-04
   -.126E+00 -.565E+02 -.472E+01   0.135E+00 0.562E+02 0.431E+01   -.214E-01 0.671E+00 0.456E+00   -.794E-05 -.155E-02 0.116E-03
   -.156E+00 0.685E+02 0.320E+01   0.175E+00 -.681E+02 -.278E+01   -.223E-01 -.694E+00 -.465E+00   0.389E-05 0.130E-02 0.958E-05
   0.126E-02 0.270E+02 -.111E+01   0.162E-02 -.270E+02 0.108E+01   -.817E-02 -.721E-01 0.926E-01   0.377E-05 0.881E-04 0.848E-04
   0.103E-01 -.166E+02 -.183E+01   -.619E-02 0.166E+02 0.185E+01   -.909E-02 0.808E-01 -.799E-01   -.444E-05 -.495E-04 -.202E-04
   -.351E-01 0.270E+02 -.161E+00   0.405E-01 -.270E+02 0.192E+00   -.100E-01 -.531E-01 -.921E-01   0.920E-07 0.126E-03 -.369E-04
   -.116E-01 -.159E+02 -.216E+01   0.196E-01 0.159E+02 0.213E+01   -.123E-01 0.649E-01 0.971E-01   0.375E-05 -.220E-03 0.143E-03
   -.159E+01 -.101E+03 0.411E+01   0.106E+01 0.100E+03 0.479E+00   0.504E+00 0.752E+00 -.487E+01   -.290E-04 -.710E-02 0.569E-03
   -.200E+01 0.104E+03 -.197E+02   0.146E+01 -.104E+03 0.151E+02   0.517E+00 -.696E+00 0.485E+01   -.265E-04 0.677E-02 0.673E-03
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 -----------------------------------------------------------------------------------------------
   0.477E+03 -.321E+00 0.659E+01   0.306E-12 0.767E-12 0.114E-12   -.477E+03 0.367E+00 -.651E+01   0.339E-01 0.756E-02 -.324E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.005225     -0.014356      0.068291
      0.00000     12.39458      3.05075        -0.004914      0.034706     -0.074100
      1.93346     10.46111      5.78509        -0.003185     -0.023822     -0.059635
      1.93346     12.39458      1.68358        -0.003971      0.029058      0.054977
     -0.01935     18.23693      4.48966        -0.002633     -0.030367     -0.178441
     -0.01355      4.63909      2.97711        -0.108976      0.028068      0.197870
      1.92398     18.21599      5.74534        -0.076801      0.081890      0.279337
      1.92637      4.64158      1.72054        -0.029100      0.022194     -0.262880
     -0.01536      6.53512      4.42809        -0.030412      0.084976     -0.184857
     -0.01664     16.33264      3.04487        -0.034084     -0.125696      0.166340
      1.91745      6.54535      5.76704        -0.043898      0.062892      0.219169
      1.91541     16.31336      1.70119        -0.036816     -0.062889     -0.209707
      0.00000     14.32804      4.41792        -0.014107      0.431980     -0.042257
      0.00000      8.52765      3.05075        -0.010884     -0.374701      0.028729
      1.93346     14.32804      5.78509        -0.015912      0.337842      0.034338
      1.93346      8.52765      1.68358        -0.010386     -0.324682     -0.038998
      0.00000     10.46111      9.88659        -0.005012     -0.023052      0.058878
      0.00000     12.39458      8.51942        -0.005433      0.027524     -0.058426
      1.93346     10.46111     11.25376        -0.006045     -0.028974     -0.054729
      1.93346     12.39458      7.15225        -0.004793      0.027908      0.057258
     -0.02176     18.22379      9.94157        -0.018114     -0.019403     -0.211202
     -0.01855      4.63879      8.46205        -0.023638     -0.041125      0.273099
      1.91451     18.21960     11.20792        -0.057495      0.050481      0.245382
      1.91736      4.63665      7.19887        -0.046833     -0.021541     -0.278481
     -0.01532      6.54179      9.90050        -0.031044      0.083229     -0.204433
     -0.01666     16.31684      8.50678        -0.031528     -0.093576      0.199145
      1.91789      6.54383     11.23641        -0.030813      0.076807      0.211679
      1.91878     16.30746      7.17180        -0.032063     -0.068461     -0.205061
      0.00000     14.32804      9.88659        -0.013271      0.365766     -0.035018
      0.00000      8.52765      8.51942        -0.012526     -0.351864      0.042391
      1.93346     14.32804     11.25376        -0.015253      0.342814      0.038808
      1.93346      8.52765      7.15225        -0.020170     -0.339834     -0.037819
      0.00000     10.46111     15.35526        -0.005124     -0.025056      0.067978
      0.00000     12.39458     13.98809        -0.004976      0.029494     -0.061747
      1.93346     10.46111      0.31642        -0.004875     -0.014589     -0.060896
      1.93346     12.39458     12.62092        -0.006439      0.026194      0.064619
     -0.01979     18.22185     15.40622        -0.021677      0.020145     -0.257314
     -0.01790      4.63671     13.93508        -0.039561     -0.010328      0.261112
      1.91433     18.22081      0.26610        -0.030152      0.026631      0.264275
      1.91522      4.63623     12.66947        -0.016620     -0.038566     -0.273102
     -0.01547      6.54270     15.36929        -0.035172      0.083500     -0.212806
     -0.01628     16.31323     13.97310        -0.034639     -0.071345      0.202985
      1.92072      6.55189      0.29302        -0.045201      0.034055      0.232039
      1.91669     16.31071     12.63707        -0.022491     -0.080255     -0.197940
      0.00000     14.32804     15.35526        -0.013258      0.352006     -0.027881
      0.00000      8.52765     13.98809        -0.011888     -0.346167      0.026921
      1.93346     14.32804      0.31642        -0.027349      0.366494      0.040599
      1.93346      8.52765     12.62092        -0.014316     -0.349627     -0.029357
      3.86693     10.46111      4.41792        -0.005255     -0.011950      0.054163
      3.86693     12.39458      3.05075        -0.005075      0.026578     -0.055811
      5.80039     10.46111      5.78509        -0.006407     -0.024120     -0.060182
      5.80039     12.39458      1.68358        -0.006686      0.029178      0.055559
      3.84548     18.21998      4.46552         0.008728      0.001742     -0.273032
      3.84816      4.63988      3.00345        -0.026861      0.042554      0.256163
      5.77199     18.22109      5.74275        -0.049208     -0.002719      0.293051
      5.77229      4.64507      1.72436         0.017879      0.087002     -0.222519
      3.85054      6.54793      4.43623        -0.025261      0.047355     -0.233063
      3.85127     16.31100      3.03278        -0.035457     -0.055137      0.213184
      5.78554      6.54421      5.76580        -0.023630      0.063254      0.220091
      5.78630     16.31333      1.70065        -0.022645     -0.061028     -0.213170
      3.86693     14.32804      4.41792        -0.012698      0.365213     -0.041233
      3.86693      8.52765      3.05075        -0.013743     -0.335813      0.029948
      5.80039     14.32804      5.78509        -0.011833      0.343021      0.036281
      5.80039      8.52765      1.68358        -0.016615     -0.333020     -0.039726
      3.86693     10.46111      9.88659        -0.004739     -0.022053      0.055683
      3.86693     12.39458      8.51942        -0.004861      0.024544     -0.054755
      5.80039     10.46111     11.25376        -0.004071     -0.028642     -0.054724
      5.80039     12.39458      7.15225        -0.005740      0.028276      0.057967
      3.84429     18.22047      9.93536        -0.013519      0.009027     -0.220163
      3.84680      4.63797      8.46768         0.003463     -0.018317      0.280572
      5.77682     18.22006     11.20684        -0.051490      0.025893      0.251966
      5.77927      4.63653      7.19917        -0.027027     -0.007380     -0.265534
      3.85128      6.54502      9.90200        -0.028754      0.063311     -0.215951
      3.85003     16.30946      8.50692        -0.031143     -0.069054      0.200857
      5.78484      6.54353     11.23628        -0.026270      0.076106      0.207479
      5.78321     16.30827      7.17223        -0.030003     -0.042914     -0.227408
      3.86693     14.32804      9.88659        -0.013981      0.336881     -0.017356
      3.86693      8.52765      8.51942        -0.013475     -0.348452      0.036626
      5.80039     14.32804     11.25376        -0.013008      0.343805      0.039107
      5.80039      8.52765      7.15225        -0.003690     -0.347856     -0.042679
      3.86693     10.46111     15.35526        -0.005325     -0.024149      0.067240
      3.86693     12.39458     13.98809        -0.005071      0.026123     -0.058991
      5.80039     10.46111      0.31642        -0.004646     -0.014893     -0.061712
      5.80039     12.39458     12.62092        -0.004303      0.026257      0.064916
      3.84680     18.21952     15.40361        -0.024872      0.040159     -0.273123
      3.84824      4.63691     13.93687        -0.028149     -0.012523      0.262788
      5.77858     18.22112      0.26499        -0.024201      0.024874      0.267473
      5.77993      4.63615     12.66956        -0.005027     -0.027328     -0.266478
      3.85092      6.54785     15.36472        -0.025954      0.072632     -0.211857
      3.85054     16.30980     13.97212        -0.037520     -0.057910      0.209174
      5.78110      6.55082      0.29254        -0.032666      0.038029      0.218490
      5.78351     16.31056     12.63758        -0.022673     -0.071828     -0.206781
      3.86693     14.32804     15.35526        -0.013363      0.350550     -0.018161
      3.86693      8.52765     13.98809        -0.015113     -0.317918     -0.000922
      5.80039     14.32804      0.31642        -0.000879      0.365955      0.038497
      5.80039      8.52765     12.62092        -0.011740     -0.353174     -0.029113
      6.90070     24.98851      8.67784        -0.201249      0.015727     -0.356555
     -0.07664      2.98349      3.41612         0.264628      0.373905      0.176201
      1.89709      3.00217      1.21892        -0.259993      0.209690      0.149351
     -0.04951      2.99371      8.95096        -0.211783      0.221453     -0.097510
      1.88434      2.99551      6.70108        -0.171442      0.269907      0.074431
     -0.04468      2.99483     14.42918        -0.242219      0.198037     -0.104298
      1.88412      2.99362     12.17606        -0.153687      0.275099      0.071699
      3.82346      2.99894      3.49686        -0.260877      0.178441     -0.098349
      5.73787      2.99969      1.24285        -0.173731      0.183032      0.057295
      3.82607      2.99675      8.96539        -0.248346      0.207762     -0.100675
      5.74675      2.99286      6.70974        -0.153197      0.247348      0.073038
      3.82680      2.99645     14.43607        -0.248990      0.207144     -0.098143
      5.74819      2.99274     12.17875        -0.146373      0.258305      0.067989
     -0.04512     19.89719      4.06055        -0.048899     -0.260613     -0.038197
      1.89424     19.85673      6.25074        -0.072144     -0.366036     -0.052432
     -0.04060     19.86839      9.46150        -0.202475     -0.208139      0.038411
      1.88232     19.86031     11.70589        -0.142581     -0.290351     -0.054628
     -0.03935     19.86620     14.91648        -0.233067     -0.223840      0.074423
      1.88095     19.86236      0.76366        -0.146006     -0.288506     -0.059562
      3.82516     19.86256      3.97024        -0.256040     -0.224078      0.114926
      5.72056     19.86231      6.25049        -0.180181     -0.248920     -0.145843
      3.82971     19.86231      9.44359        -0.230390     -0.211200      0.070810
      5.74004     19.86170     11.70378        -0.146937     -0.272025     -0.071190
      3.82887     19.86283     14.90797        -0.249426     -0.235702      0.096339
      5.74589     19.86314      0.76053        -0.142800     -0.285232     -0.070011
      6.91864      2.58943      2.90302        -0.118770     -0.122949      0.108485
      1.14091      2.57419      1.70051         0.309330      0.124639     -0.380191
      6.91571      2.56596      8.49321         0.298509      0.129551      0.345844
      1.12339      2.56417      7.16463         0.241422      0.094720     -0.321090
      6.91493      2.56194     13.98583         0.320334      0.145196      0.349375
      1.11877      2.56342     12.63193         0.229071      0.089190     -0.312675
      3.05046      2.56145      3.05663         0.328650      0.156045      0.358884
      4.96898      2.57308      1.69889         0.256971      0.111239     -0.328621
      3.04916      2.55743      8.53447         0.322812      0.148885      0.349959
      4.97828      2.56456      7.16299         0.237603      0.098066     -0.317835
      3.04798      2.55908     14.00631         0.324152      0.151692      0.346060
      4.98032      2.56371     12.63139         0.227719      0.091005     -0.310836
      6.93309     20.31074      4.54415         0.121019     -0.041009     -0.265655
      1.14474     20.28611      5.76970         0.158183     -0.044071      0.277614
      6.92354     20.30342      9.90726         0.270682     -0.126153     -0.322697
      1.12447     20.29371     11.24022         0.221957     -0.089309      0.308335
      6.91851     20.30128     15.35303         0.302824     -0.143578     -0.340035
      1.11846     20.29219      0.30291         0.218891     -0.084678      0.302577
      3.05284     20.30144      4.40971         0.314245     -0.151939     -0.353915
      4.95930     20.28909      5.77932         0.286593     -0.137723      0.357753
      3.05127     20.30481      9.86681         0.302249     -0.144255     -0.341538
      4.97587     20.29190     11.24489         0.231868     -0.104544      0.319506
      3.04886     20.30034     15.33460         0.318057     -0.150496     -0.343717
      4.97927     20.29279      0.30655         0.224776     -0.089637      0.308006
      6.43222     27.06918     10.49086        -0.045603      0.500467     -0.210829
      5.84839     26.24047     11.93945        -0.228179      0.057806      0.277140
      7.54111     26.07006     11.43977         0.564932      0.144758      0.336436
      7.36989     23.65715     11.36161         0.605428     -0.255646      0.348322
      5.66913     23.68647     11.85227        -0.270049     -0.053578      0.321654
      6.14099     22.89147     10.34594        -0.125299     -0.513798     -0.274044
      6.24991     27.17445      7.12887         0.040268      0.431524      0.257643
      6.94314     26.22809      5.80815         0.463711      0.165385     -0.482225
      5.20288     26.54672      5.85534        -0.414394      0.147249     -0.329592
      5.01856     23.84925      5.77851        -0.441158     -0.070740     -0.354249
      6.78538     23.92065      5.75041         0.511917     -0.200071     -0.545900
      5.95532     23.00855      7.01632        -0.020356     -0.456905      0.231936
      0.08652     26.16836      8.63550         0.032807      0.036406     -0.009124
      7.63748     23.69036      8.56177         0.030425     -0.020893     -0.009645
      6.15634     24.99467     10.25241         0.308899     -0.158554      0.200807
      5.88748     25.10454      7.23722         0.611037     -0.161715      0.532099
      6.51773     26.16632     11.08046        -0.461053     -0.901659     -0.331631
      6.34737     23.72581     11.00084        -0.382040      1.148178     -0.379862
      6.07952     26.33800      6.46262        -0.313771     -0.837789      0.301291
      5.91155     23.89445      6.39553        -0.274817      0.941964      0.476700
 -----------------------------------------------------------------------------------
    total drift:                                0.008012      0.053622      0.051315


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -892.5485382615 eV

  energy  without entropy=     -892.5908537839  energy(sigma->0) =     -892.56264344
 
 d Force = 0.1380108E+00[-0.494E-02, 0.281E+00]  d Energy = 0.1384732E+00-0.462E-03
 d Force =-0.1097185E+03[-0.111E+03,-0.109E+03]  d Ewald  =-0.1097091E+03-0.939E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.9522711E-01  (-0.7319391E+01)
 number of electron     595.9999708 magnetization 
 augmentation part       -4.9786021 magnetization 

  free energy =  -0.892643762974E+03  energy without entropy=  -0.892685872808E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2153005E+00  (-0.2381936E+00)
 number of electron     595.9999708 magnetization 
 augmentation part       -5.0010146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7076
  0.7076

  free energy =  -0.892859063486E+03  energy without entropy=  -0.892902792285E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.9984435E-02  (-0.1689965E-01)
 number of electron     595.9999708 magnetization 
 augmentation part       -5.0082813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6483
  0.6483  0.6483

  free energy =  -0.892849079051E+03  energy without entropy=  -0.892894573190E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.6453551E-02  (-0.6428390E-02)
 number of electron     595.9999708 magnetization 
 augmentation part       -5.0116693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0308
  1.6525  1.0756  0.3643

  free energy =  -0.892842625499E+03  energy without entropy=  -0.892886744303E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.1874013E-02  (-0.4504760E-02)
 number of electron     595.9999708 magnetization 
 augmentation part       -5.0222638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9488
  1.8251  1.0389  0.5991  0.3319

  free energy =  -0.892840751487E+03  energy without entropy=  -0.892882316961E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.6274129E-03  (-0.1371036E-02)
 number of electron     595.9999708 magnetization 
 augmentation part       -5.0151295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9526
  2.1442  0.9278  0.9278  0.4407  0.3223

  free energy =  -0.892840124074E+03  energy without entropy=  -0.892884624156E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1140916E-03  (-0.2045706E-03)
 number of electron     595.9999708 magnetization 
 augmentation part       -5.0140300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0271
  2.3111  1.1300  1.1300  0.8762  0.3953  0.3198

  free energy =  -0.892840238165E+03  energy without entropy=  -0.892882885407E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   8)  ---------------------------------------



 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.8102319E-04  (-0.1451792E-03)
 number of electron     595.9999708 magnetization 
 augmentation part       -5.0152641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0374
  2.3513  1.2563  1.2563  0.8441  0.8441  0.3869  0.3227

  free energy =  -0.892840319189E+03  energy without entropy=  -0.892883320117E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   9)  ---------------------------------------



 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.6776956E-04  (-0.9313552E-04)
 number of electron     595.9999708 magnetization 
 augmentation part       -5.0145171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0827
  2.4434  1.5079  1.0579  1.0579  1.0627  0.8212  0.3243  0.3864

  free energy =  -0.892840251419E+03  energy without entropy=  -0.892883325584E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.7232753E-05  (-0.3026068E-04)
 number of electron     595.9999708 magnetization 
 augmentation part       -5.0139307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0433
  2.5075  1.3312  1.3312  0.9806  0.9806  0.7739  0.7739  0.3242  0.3860

  free energy =  -0.892840258652E+03  energy without entropy=  -0.892883225318E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.6716415E-05  (-0.4932880E-05)
 number of electron     595.9999708 magnetization 
 augmentation part       -5.0139307 magnetization 

  free energy =  -0.892840265368E+03  energy without entropy=  -0.892883171350E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6385       2 -87.6384       3 -87.6313       4 -87.6306       5 -87.6596
       6 -87.6315       7 -87.6208       8 -87.6243       9 -87.5215      10 -87.5310
      11 -87.5105      12 -87.5128      13 -87.6453      14 -87.6423      15 -87.6322
      16 -87.6337      17 -87.6304      18 -87.6309      19 -87.6291      20 -87.6289
      21 -87.6411      22 -87.6416      23 -87.6291      24 -87.6372      25 -87.5135
      26 -87.5133      27 -87.5133      28 -87.5058      29 -87.6346      30 -87.6351
      31 -87.6319      32 -87.6355      33 -87.6309      34 -87.6300      35 -87.6287
      36 -87.6296      37 -87.6463      38 -87.6485      39 -87.6385      40 -87.6434
      41 -87.5133      42 -87.5111      43 -87.5080      44 -87.5084      45 -87.6337
      46 -87.6328      47 -87.6370      48 -87.6327      49 -87.6315      50 -87.6310
      51 -87.6319      52 -87.6313      53 -87.6434      54 -87.6438      55 -87.6475
      56 -87.6443      57 -87.5074      58 -87.5071      59 -87.5116      60 -87.5103
      61 -87.6349      62 -87.6348      63 -87.6335      64 -87.6373      65 -87.6311
      66 -87.6303      67 -87.6294      68 -87.6295      69 -87.6410      70 -87.6443
      71 -87.6361      72 -87.6425      73 -87.5104      74 -87.5038      75 -87.5137
      76 -87.5100      77 -87.6307      78 -87.6372      79 -87.6319      80 -87.6372
      81 -87.6315      82 -87.6325      83 -87.6302      84 -87.6297      85 -87.6465
      86 -87.6504      87 -87.6387      88 -87.6465      89 -87.5036      90 -87.5082
      91 -87.5094      92 -87.5091      93 -87.6379      94 -87.6287      95 -87.6363
      96 -87.6334      97 -86.6875      98 -74.4797      99 -74.4743     100 -74.4920
     101 -74.4795     102 -74.5063     103 -74.4831     104 -74.5144     105 -74.5563
     106 -74.5022     107 -74.4955     108 -74.5116     109 -74.4919     110 -74.5181
     111 -74.4384     112 -74.4997     113 -74.4550     114 -74.5032     115 -74.4772
     116 -74.5040     117 -74.5094     118 -74.4975     119 -74.4770     120 -74.5032
     121 -74.4787     122 -38.2625     123 -38.3509     124 -38.4527     125 -38.4158
     126 -38.5008     127 -38.4353     128 -38.5269     129 -38.4943     130 -38.5125
     131 -38.4487     132 -38.5265     133 -38.4512     134 -38.4129     135 -38.3040
     136 -38.4832     137 -38.3868     138 -38.4995     139 -38.4274     140 -38.5185
     141 -38.4774     142 -38.5020     143 -38.4314     144 -38.5227     145 -38.4405
     146 -35.3780     147 -35.2620     148 -35.1444     149 -35.1931     150 -35.2917
     151 -35.4906     152 -35.4172     153 -35.1901     154 -35.2500     155 -35.2729
     156 -35.2063     157 -35.3695     158 -33.8483     159 -33.8322     160 -66.2975
     161 -66.3244     162 -52.4412     163 -52.4942     164 -52.4421     165 -52.4394
 
 
 
 E-fermi :   1.6020     XC(G=0):  -6.8670     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0625      2.00000
      2     -19.0436      2.00000
      3     -19.0410      2.00000
      4     -19.0303      2.00000
      5     -19.0296      2.00000
      6     -19.0202      2.00000
      7     -18.7543      2.00000
      8     -18.7453      2.00000
      9     -18.7434      2.00000
     10     -18.7404      2.00000
     11     -18.7397      2.00000
     12     -18.7352      2.00000
     13     -18.7168      2.00000
     14     -18.7162      2.00000
     15     -18.7128      2.00000
     16     -18.7057      2.00000
     17     -18.6928      2.00000
     18     -18.6905      2.00000
     19     -18.4958      2.00000
     20     -18.4868      2.00000
     21     -18.4793      2.00000
     22     -18.4718      2.00000
     23     -18.4508      2.00000
     24     -18.4497      2.00000
     25     -15.8144      2.00000
     26     -15.5833      2.00000
     27     -10.9325      2.00000
     28     -10.8767      2.00000
     29     -10.1768      2.00000
     30      -9.7869      2.00000
     31      -9.7090      2.00000
     32      -9.7073      2.00000
     33      -9.3465      2.00000
     34      -9.3417      2.00000
     35      -9.3018      2.00000
     36      -9.0471      2.00000
     37      -8.9184      2.00000
     38      -8.9142      2.00000
     39      -8.6663      2.00000
     40      -8.4790      2.00000
     41      -8.4202      2.00000
     42      -8.4152      2.00000
     43      -8.3330      2.00000
     44      -8.3325      2.00000
     45      -8.1808      2.00000
     46      -8.1787      2.00000
     47      -8.1217      2.00000
     48      -8.1179      2.00000
     49      -7.9915      2.00000
     50      -7.9887      2.00000
     51      -7.9876      2.00000
     52      -7.9866      2.00000
     53      -7.9744      2.00000
     54      -7.9732      2.00000
     55      -7.9529      2.00000
     56      -7.9404      2.00000
     57      -7.9375      2.00000
     58      -7.8609      2.00000
     59      -7.8526      2.00000
     60      -7.7072      2.00000
     61      -7.6956      2.00000
     62      -7.6910      2.00000
     63      -7.6896      2.00000
     64      -7.5393      2.00000
     65      -7.5211      2.00000
     66      -7.4389      2.00000
     67      -7.4253      2.00000
     68      -7.4135      2.00000
     69      -7.4097      2.00000
     70      -7.3235      2.00000
     71      -7.1024      2.00000
     72      -7.0795      2.00000
     73      -7.0351      2.00000
     74      -7.0211      2.00000
     75      -7.0090      2.00000
     76      -7.0039      2.00000
     77      -6.7541      2.00000
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    275       0.1177      2.00000
    276       0.1208      2.00000
    277       0.1234      2.00000
    278       0.1261      2.00000
    279       0.1922      2.00000
    280       0.1933      2.00000
    281       0.1972      2.00000
    282       0.1986      2.00000
    283       0.4059      2.00000
    284       0.4067      2.00000
    285       0.4086      2.00000
    286       0.4100      2.00000
    287       0.6213      2.00000
    288       0.6226      2.00000
    289       0.6481      2.00000
    290       0.6493      2.00000
    291       0.6507      2.00000
    292       0.6521      2.00000
    293       0.7813      2.00000
    294       0.7826      2.00000
    295       0.7834      2.00000
    296       0.7865      2.00000
    297       1.4241      2.01909
    298       1.4389      1.98771
    299       2.6127     -0.00000
    300       2.6181     -0.00000
    301       2.8760     -0.00000
    302       2.8777     -0.00000
    303       3.1519     -0.00000
    304       3.1570     -0.00000
    305       3.2632     -0.00000
    306       3.2680     -0.00000
    307       3.2896     -0.00000
    308       3.2990     -0.00000
    309       3.3022     -0.00000
    310       3.3036     -0.00000
    311       3.4744     -0.00000
    312       3.4756     -0.00000
    313       3.4770     -0.00000
    314       3.4776     -0.00000
    315       3.6047     -0.00000
    316       3.6109     -0.00000
    317       3.6148     -0.00000
    318       3.6157     -0.00000
    319       3.6271     -0.00000
    320       3.6273     -0.00000
    321       3.6290     -0.00000
    322       3.6298     -0.00000
    323       3.7047     -0.00000
    324       3.7063     -0.00000
    325       3.9262     -0.00000
    326       3.9333     -0.00000
    327       3.9381     -0.00000
    328       3.9391     -0.00000
    329       4.1523     -0.00000
    330       4.1535     -0.00000
    331       4.1557     -0.00000
    332       4.1588     -0.00000
    333       4.2672     -0.00000
    334       4.2695     -0.00000
    335       4.3026     -0.00000
    336       4.3097     -0.00000
    337       4.3558     -0.00000
    338       4.3667     -0.00000
    339       4.4130     -0.00000
    340       4.4136     -0.00000
    341       4.4399     -0.00000
    342       4.4413     -0.00000
    343       4.4458     -0.00000
    344       4.4470     -0.00000
    345       4.5380     -0.00000
    346       4.5392     -0.00000
    347       4.5411     -0.00000
    348       4.5437     -0.00000
    349       4.6554     -0.00000
    350       4.6616     -0.00000
    351       4.7878     -0.00000
    352       4.7885     -0.00000
    353       4.7900     -0.00000
    354       4.7918     -0.00000
    355       4.9867     -0.00000
    356       4.9925     -0.00000
    357       5.0244     -0.00000
    358       5.0255     -0.00000
    359       5.0260     -0.00000
    360       5.0277     -0.00000
    361       5.0317     -0.00000
    362       5.0324     -0.00000
    363       5.0546     -0.00000
    364       5.0601     -0.00000
    365       5.1120     -0.00000
    366       5.1188     -0.00000
    367       5.1211     -0.00000
    368       5.1227     -0.00000
    369       5.1293     -0.00000
    370       5.1321     -0.00000
    371       5.1352     -0.00000
    372       5.1405     -0.00000
    373       5.3109     -0.00000
    374       5.3152     -0.00000
    375       5.4075     -0.00000
    376       5.4085     -0.00000
    377       5.4100     -0.00000
    378       5.4131     -0.00000
    379       5.5305     -0.00000
    380       5.5323     -0.00000
    381       5.5351     -0.00000
    382       5.5363     -0.00000
    383       5.6874     -0.00000
    384       5.6894     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.414  36.861  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
 -0.000  -0.000   0.000   4.255  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.002  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.881   0.001  -0.002   0.000   0.000  -0.000  -0.000
  0.002   0.001   2.893  -0.002  -0.000  -0.648   0.000   0.000
 -0.002  -0.002  -0.002   2.894   0.000   0.000  -0.647  -0.000
 -0.000   0.000  -0.000   0.000   2.935   0.000  -0.000  -0.653
 -0.001   0.000  -0.648   0.000   0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.647  -0.000  -0.000   0.153   0.000
 -0.000  -0.000   0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   18894.79995-26441.93953 16961.44876    60.45852     0.80636   119.13599
  Hartree 25820.93767-19101.49068 24574.36953    39.68468    -6.09181    82.00079
  E(xc)   -2175.68197 -2170.02675 -2175.08183     0.06255    -0.00628     0.13301
  Local  -52158.56406 38260.00086-49091.07541   -98.35821     5.44491  -197.60790
  n-local  3012.61850  3007.03478  2944.75524     0.84323     0.50699     0.85202
  augment  -403.98663  -402.42083  -384.15849    -0.07682    -0.00615    -0.17533
  Kinetic  6769.44350  6516.19393  6909.76435    -2.81732    -0.81421    -4.40782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       21.9179627    -70.2971930      2.3731531     -0.2033645     -0.1601948     -0.0692483
  in kB        9.7220713    -31.1814712      1.0526509     -0.0902056     -0.0710570     -0.0307162
  external PRESSURE =      -6.8022497 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.134E-02 0.271E+02 0.155E+01   0.518E-02 -.271E+02 -.155E+01   -.985E-02 -.596E-01 0.670E-01   0.310E-05 0.455E-04 0.345E-04
   -.247E-02 -.171E+02 0.172E+01   0.719E-02 0.171E+02 -.172E+01   -.103E-01 0.876E-01 -.687E-01   -.365E-05 0.528E-04 0.857E-04
   0.546E-01 0.271E+02 0.166E+01   -.451E-01 -.270E+02 -.161E+01   -.134E-01 -.668E-01 -.101E+00   0.174E-04 -.573E-04 0.134E-04
   0.691E-01 -.174E+02 0.602E+00   -.610E-01 0.174E+02 -.651E+00   -.126E-01 0.731E-01 0.967E-01   0.486E-05 0.483E-04 0.896E-04
   -.349E+01 -.914E+02 0.310E+02   0.298E+01 0.907E+02 -.262E+02   0.504E+00 0.693E+00 -.499E+01   0.150E-03 0.218E-02 -.130E-03
   -.456E+01 0.105E+03 -.802E+01   0.402E+01 -.105E+03 0.342E+01   0.450E+00 -.401E+00 0.483E+01   0.370E-03 -.591E-02 0.206E-02
   -.321E+01 -.856E+02 0.336E+01   0.261E+01 0.850E+02 -.778E+01   0.546E+00 0.543E+00 0.476E+01   0.287E-03 0.279E-02 -.168E-03
   -.320E+01 0.109E+03 0.139E+02   0.259E+01 -.109E+03 -.946E+01   0.577E+00 -.580E+00 -.481E+01   -.901E-04 -.118E-02 0.185E-02
   -.120E+00 0.113E+03 0.161E+01   0.895E-01 -.114E+03 -.152E+01   0.272E-02 0.580E+00 -.317E+00   0.111E-03 -.943E-03 0.305E-03
   -.863E-01 -.106E+03 0.804E+01   0.440E-01 0.107E+03 -.822E+01   0.145E-01 -.599E+00 0.374E+00   0.120E-04 0.604E-03 0.254E-03
   0.482E+00 0.111E+03 0.601E+01   -.476E+00 -.111E+03 -.609E+01   -.347E-01 0.597E+00 0.339E+00   0.106E-03 -.766E-03 -.276E-04
   0.598E+00 -.107E+03 0.469E+00   -.577E+00 0.108E+03 -.381E+00   -.457E-01 -.618E+00 -.338E+00   0.767E-04 0.499E-03 0.333E-03
   -.124E+00 -.595E+02 0.591E+01   0.134E+00 0.592E+02 -.544E+01   -.252E-01 0.747E+00 -.507E+00   -.175E-04 0.163E-03 -.482E-04
   -.107E+00 0.706E+02 -.194E+00   0.121E+00 -.703E+02 -.215E+00   -.267E-01 -.640E+00 0.430E+00   0.308E-04 0.133E-03 0.256E-03
   0.201E-01 -.574E+02 0.208E+01   -.181E-01 0.571E+02 -.244E+01   -.201E-01 0.603E+00 0.384E+00   0.584E-04 0.184E-03 -.177E-03
   0.218E-02 0.709E+02 0.215E+01   0.802E-02 -.706E+02 -.181E+01   -.231E-01 -.593E+00 -.377E+00   0.654E-04 0.148E-03 0.237E-03
   -.404E-02 0.271E+02 -.716E+00   0.801E-02 -.271E+02 0.686E+00   -.966E-02 -.653E-01 0.840E-01   -.242E-06 -.748E-04 -.157E-03
   -.853E-02 -.148E+02 0.406E+00   0.128E-01 0.148E+02 -.374E+00   -.101E-01 0.738E-01 -.849E-01   -.766E-05 -.143E-03 -.121E-03
   0.146E-01 0.271E+02 -.117E+01   -.137E-01 -.271E+02 0.121E+01   -.748E-02 -.624E-01 -.913E-01   0.296E-05 -.246E-04 -.652E-04
   0.381E-01 -.151E+02 0.121E+01   -.346E-01 0.150E+02 -.126E+01   -.886E-02 0.590E-01 0.943E-01   0.149E-04 -.770E-04 -.178E-03
   -.444E+01 -.765E+02 0.578E+01   0.389E+01 0.759E+02 -.121E+01   0.519E+00 0.704E+00 -.485E+01   0.178E-03 -.130E-02 -.131E-02
   -.379E+01 0.932E+02 -.106E+02   0.324E+01 -.926E+02 0.612E+01   0.527E+00 -.713E+00 0.484E+01   0.785E-04 -.576E-03 -.121E-02
   -.398E+01 -.837E+02 -.225E+02   0.338E+01 0.832E+02 0.180E+02   0.543E+00 0.629E+00 0.478E+01   0.238E-03 -.917E-03 -.664E-03
   -.312E+01 0.959E+02 0.161E+02   0.254E+01 -.952E+02 -.116E+02   0.537E+00 -.647E+00 -.482E+01   0.129E-04 -.139E-02 -.115E-02
   -.110E+00 0.109E+03 -.402E+01   0.817E-01 -.109E+03 0.409E+01   -.389E-02 0.595E+00 -.303E+00   0.270E-04 0.185E-03 -.480E-03
   -.386E+00 -.938E+02 0.315E+01   0.342E+00 0.944E+02 -.322E+01   0.134E-01 -.596E+00 0.295E+00   0.186E-05 -.103E-04 -.694E-03
   0.808E-01 0.110E+03 -.108E+01   -.993E-01 -.110E+03 0.100E+01   -.876E-02 0.589E+00 0.336E+00   0.482E-04 0.195E-03 -.187E-03
   0.348E+00 -.948E+02 0.214E+01   -.326E+00 0.954E+02 -.207E+01   -.514E-01 -.617E+00 -.315E+00   0.128E-03 0.524E-03 -.670E-03
   -.169E+00 -.557E+02 0.256E+00   0.178E+00 0.554E+02 0.135E+00   -.251E-01 0.628E+00 -.412E+00   -.688E-05 -.301E-03 -.304E-03
   -.112E+00 0.683E+02 -.132E+01   0.122E+00 -.680E+02 0.941E+00   -.239E-01 -.616E+00 0.412E+00   0.471E-05 0.147E-04 -.173E-03
   -.749E-01 -.567E+02 -.449E+01   0.838E-01 0.564E+02 0.412E+01   -.260E-01 0.603E+00 0.400E+00   0.213E-04 -.423E-03 -.126E-03
   -.350E-01 0.686E+02 0.292E+01   0.345E-01 -.683E+02 -.256E+01   -.233E-01 -.611E+00 -.396E+00   0.395E-04 -.119E-03 -.115E-03
   0.134E-02 0.271E+02 -.111E+01   0.378E-02 -.270E+02 0.107E+01   -.105E-01 -.696E-01 0.975E-01   -.357E-05 0.170E-03 0.289E-04
   -.685E-02 -.166E+02 -.184E+01   0.109E-01 0.166E+02 0.188E+01   -.967E-02 0.683E-01 -.912E-01   0.539E-06 -.179E-03 0.148E-03
   0.351E-01 0.270E+02 -.160E+00   -.325E-01 -.270E+02 0.207E+00   -.799E-02 -.460E-01 -.101E+00   0.308E-05 0.178E-03 0.138E-03
   0.101E-01 -.159E+02 -.216E+01   -.120E-01 0.159E+02 0.212E+01   -.522E-02 0.623E-01 0.101E+00   0.266E-05 -.227E-03 -.638E-05
   -.288E+01 -.103E+03 0.267E+01   0.233E+01 0.102E+03 0.187E+01   0.516E+00 0.779E+00 -.486E+01   0.180E-05 -.146E-02 0.203E-02
   -.303E+01 0.106E+03 -.188E+02   0.248E+01 -.105E+03 0.143E+02   0.505E+00 -.726E+00 0.483E+01   -.550E-04 0.760E-03 -.673E-04
   -.310E+01 -.105E+03 -.135E+02   0.250E+01 0.105E+03 0.907E+01   0.565E+00 0.665E+00 0.479E+01   0.741E-04 0.298E-03 0.149E-02
   -.324E+01 0.102E+03 0.328E+01   0.266E+01 -.102E+03 0.121E+01   0.559E+00 -.657E+00 -.481E+01   0.768E-04 0.240E-03 -.117E-03
   0.386E-01 0.115E+03 -.451E+01   -.620E-01 -.116E+03 0.456E+01   -.331E-02 0.573E+00 -.285E+00   0.919E-05 0.119E-03 -.474E-05
   -.118E+00 -.104E+03 -.478E+01   0.908E-01 0.104E+03 0.469E+01   -.111E-02 -.589E+00 0.319E+00   0.104E-04 -.670E-03 0.675E-03
   0.256E+00 0.115E+03 0.174E+01   -.251E+00 -.116E+03 -.180E+01   -.391E-01 0.577E+00 0.331E+00   0.592E-04 -.110E-03 0.539E-03
   -.345E-02 -.100E+03 -.948E+01   -.166E-01 0.101E+03 0.955E+01   0.515E-03 -.597E+00 -.313E+00   0.635E-04 -.749E-03 0.284E-04
   -.130E+00 -.613E+02 -.806E+00   0.137E+00 0.610E+02 0.119E+01   -.228E-01 0.620E+00 -.398E+00   -.166E-05 -.206E-03 0.293E-03
   -.104E+00 0.702E+02 -.343E+01   0.113E+00 -.700E+02 0.305E+01   -.237E-01 -.591E+00 0.386E+00   0.106E-05 0.306E-03 -.284E-04
   -.194E-01 -.621E+02 -.234E+01   0.127E-01 0.618E+02 0.196E+01   -.244E-01 0.663E+00 0.417E+00   0.155E-04 -.227E-04 0.337E-03
   -.393E-01 0.697E+02 -.405E+00   0.526E-01 -.693E+02 0.788E+00   -.295E-01 -.627E+00 -.402E+00   0.639E-05 0.254E-03 -.175E-03
   0.243E-02 0.270E+02 0.152E+01   0.121E-02 -.270E+02 -.155E+01   -.947E-02 -.575E-01 0.880E-01   -.173E-05 -.721E-05 0.232E-04
   0.503E-02 -.170E+02 0.175E+01   -.104E-02 0.169E+02 -.171E+01   -.973E-02 0.697E-01 -.888E-01   0.538E-05 0.788E-04 0.986E-04
   -.523E-01 0.271E+02 0.165E+01   0.511E-01 -.270E+02 -.161E+01   -.585E-02 -.668E-01 -.984E-01   -.164E-04 -.393E-04 0.194E-04
   -.685E-01 -.174E+02 0.606E+00   0.675E-01 0.174E+02 -.650E+00   -.626E-02 0.706E-01 0.946E-01   -.495E-05 0.423E-04 0.885E-04
   -.160E+01 -.923E+02 0.275E+02   0.102E+01 0.915E+02 -.230E+02   0.567E+00 0.815E+00 -.490E+01   -.225E-03 0.335E-03 0.743E-03
   -.206E+01 0.107E+03 -.585E+01   0.146E+01 -.106E+03 0.128E+01   0.567E+00 -.773E+00 0.488E+01   -.258E-03 -.964E-03 0.354E-03
   -.358E+01 -.832E+02 0.367E+01   0.302E+01 0.824E+02 -.821E+01   0.483E+00 0.797E+00 0.490E+01   -.217E-03 0.872E-03 -.790E-03
   -.252E+01 0.108E+03 0.157E+02   0.203E+01 -.107E+03 -.112E+02   0.489E+00 -.727E+00 -.483E+01   -.328E-04 -.192E-02 0.116E-02
   0.159E+00 0.112E+03 0.168E+01   -.183E+00 -.113E+03 -.160E+01   0.594E-02 0.545E+00 -.339E+00   -.100E-03 -.829E-03 0.680E-04
   0.130E+00 -.105E+03 0.818E+01   -.156E+00 0.106E+03 -.827E+01   -.784E-03 -.572E+00 0.338E+00   -.204E-04 0.611E-03 0.416E-03
   -.412E+00 0.110E+03 0.600E+01   0.347E+00 -.111E+03 -.609E+01   0.396E-01 0.611E+00 0.344E+00   -.106E-03 -.702E-03 0.379E-04
   -.553E+00 -.107E+03 0.528E+00   0.491E+00 0.108E+03 -.429E+00   0.353E-01 -.618E+00 -.354E+00   -.748E-04 0.473E-03 0.317E-03
   -.729E-01 -.591E+02 0.538E+01   0.838E-01 0.588E+02 -.501E+01   -.253E-01 0.628E+00 -.397E+00   0.119E-04 0.290E-03 -.692E-04
   -.877E-01 0.704E+02 0.133E+00   0.947E-01 -.701E+02 -.482E+00   -.227E-01 -.580E+00 0.367E+00   -.301E-04 -.481E-04 0.311E-03
   -.218E+00 -.574E+02 0.205E+01   0.234E+00 0.571E+02 -.242E+01   -.284E-01 0.618E+00 0.395E+00   -.554E-04 0.216E-03 -.154E-03
   -.211E+00 0.709E+02 0.221E+01   0.217E+00 -.706E+02 -.184E+01   -.240E-01 -.615E+00 -.390E+00   -.689E-04 0.214E-03 0.217E-03
   0.604E-02 0.271E+02 -.719E+00   -.200E-02 -.270E+02 0.689E+00   -.950E-02 -.754E-01 0.813E-01   0.389E-06 -.841E-04 -.159E-03
   0.964E-02 -.148E+02 0.397E+00   -.568E-02 0.147E+02 -.361E+00   -.972E-02 0.712E-01 -.844E-01   0.886E-05 -.126E-03 -.128E-03
   -.131E-01 0.271E+02 -.117E+01   0.200E-01 -.271E+02 0.122E+01   -.116E-01 -.635E-01 -.897E-01   -.177E-05 -.230E-04 -.667E-04
   -.366E-01 -.151E+02 0.122E+01   0.405E-01 0.150E+02 -.126E+01   -.104E-01 0.603E-01 0.933E-01   -.136E-04 -.588E-04 -.186E-03
   -.147E+00 -.788E+02 0.521E+01   -.415E+00 0.781E+02 -.635E+00   0.535E+00 0.769E+00 -.486E+01   -.266E-03 -.137E-02 -.116E-02
   -.174E+01 0.941E+02 -.105E+02   0.116E+01 -.934E+02 0.601E+01   0.571E+00 -.755E+00 0.486E+01   -.158E-03 0.204E-03 -.144E-02
   -.251E+01 -.800E+02 -.234E+02   0.193E+01 0.794E+02 0.189E+02   0.525E+00 0.688E+00 0.482E+01   -.214E-03 -.172E-02 -.776E-03
   -.299E+01 0.941E+02 0.169E+02   0.243E+01 -.934E+02 -.124E+02   0.532E+00 -.689E+00 -.483E+01   0.208E-04 -.123E-02 -.117E-02
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 -----------------------------------------------------------------------------------------------
   0.473E+03 -.516E+00 0.582E+01   -.533E-13 -.284E-12 0.284E-13   -.473E+03 0.660E+00 -.575E+01   -.383E-01 -.445E-01 -.340E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.006072     -0.013414      0.062529
      0.00000     12.39458      3.05075        -0.005611      0.033399     -0.068488
      1.93346     10.46111      5.78509        -0.003908     -0.022537     -0.052355
      1.93346     12.39458      1.68358        -0.004670      0.027348      0.048040
     -0.02053     18.22803      4.49094        -0.007841     -0.010233     -0.234781
     -0.01691      4.64524      2.97733        -0.085584      0.097278      0.236892
      1.92156     18.20865      5.74451        -0.055972      0.036937      0.337754
      1.92263      4.64965      1.72292        -0.027386      0.025632     -0.337901
     -0.01820      6.54187      4.42882        -0.027702      0.058729     -0.220411
     -0.01933     16.32566      3.04421        -0.027902     -0.103532      0.196737
      1.91370      6.55388      5.76478        -0.028398      0.016664      0.258128
      1.91178     16.30533      1.70366        -0.024856     -0.015879     -0.250032
      0.00000     14.32804      4.41792        -0.015831      0.400694     -0.033963
      0.00000      8.52765      3.05075        -0.012722     -0.345537      0.020906
      1.93346     14.32804      5.78509        -0.018054      0.302539      0.027647
      1.93346      8.52765      1.68358        -0.012850     -0.288965     -0.031498
      0.00000     10.46111      9.88659        -0.005756     -0.021977      0.053806
      0.00000     12.39458      8.51942        -0.005915      0.025725     -0.053043
      1.93346     10.46111     11.25376        -0.006632     -0.027364     -0.048079
      1.93346     12.39458      7.15225        -0.005403      0.025709      0.049579
     -0.02357     18.21580      9.94216        -0.026295      0.029381     -0.274198
     -0.02046      4.64508      8.46268        -0.026713     -0.052542      0.320647
      1.91226     18.21248     11.20742        -0.055916      0.054772      0.299245
      1.91491      4.64368      7.19970        -0.046760     -0.023481     -0.335079
     -0.01787      6.55008      9.90186        -0.032011      0.037748     -0.235373
     -0.01955     16.30835      8.50571        -0.030693     -0.054124      0.221801
      1.91508      6.55238     11.23438        -0.027251      0.031418      0.252531
      1.91599     16.29839      7.17469        -0.029734     -0.020296     -0.250454
      0.00000     14.32804      9.88659        -0.016116      0.329266     -0.022237
      0.00000      8.52765      8.51942        -0.014228     -0.316745      0.030641
      1.93346     14.32804     11.25376        -0.017122      0.307816      0.029712
      1.93346      8.52765      7.15225        -0.023870     -0.306178     -0.030340
      0.00000     10.46111     15.35526        -0.005499     -0.023830      0.063175
      0.00000     12.39458     13.98809        -0.005649      0.027735     -0.056643
      1.93346     10.46111      0.31642        -0.005446     -0.012986     -0.053218
      1.93346     12.39458     12.62092        -0.007208      0.024215      0.058118
     -0.02125     18.21447     15.40611        -0.035636      0.060815     -0.315686
     -0.01970      4.64338     13.93531        -0.047835     -0.037420      0.315564
      1.91258     18.21348      0.26542        -0.032790      0.041151      0.320750
      1.91333      4.64309     12.66999        -0.022042     -0.046685     -0.323895
     -0.01848      6.55121     15.37029        -0.026756      0.045453     -0.240356
     -0.01910     16.30491     13.97139        -0.028790     -0.032287      0.237121
      1.91765      6.56089      0.29047        -0.034276     -0.019386      0.274688
      1.91389     16.30207     12.63922        -0.019504     -0.029692     -0.241818
      0.00000     14.32804     15.35526        -0.015499      0.316540     -0.016996
      0.00000      8.52765     13.98809        -0.014706     -0.309889      0.012881
      1.93346     14.32804      0.31642        -0.031141      0.335038      0.034579
      1.93346      8.52765     12.62092        -0.016195     -0.315900     -0.020137
      3.86693     10.46111      4.41792        -0.005902     -0.010580      0.048280
      3.86693     12.39458      3.05075        -0.005802      0.024591     -0.049538
      5.80039     10.46111      5.78509        -0.007121     -0.022594     -0.053853
      5.80039     12.39458      1.68358        -0.007410      0.027409      0.049522
      3.84471     18.21228      4.46642        -0.015672      0.041437     -0.340552
      3.84604      4.64758      3.00291        -0.034275     -0.006214      0.315452
      5.77158     18.21345      5.74153        -0.068906      0.029137      0.364526
      5.77115      4.65267      1.72472        -0.007337      0.084116     -0.267383
      3.84787      6.55669      4.43817        -0.018684     -0.004199     -0.258435
      3.84852     16.30240      3.03053        -0.026621     -0.006408      0.248091
      5.78370      6.55276      5.76343        -0.025837      0.023022      0.260532
      5.78476     16.30560      1.70306        -0.026293     -0.024018     -0.254838
      3.86693     14.32804      4.41792        -0.014442      0.331529     -0.031532
      3.86693      8.52765      3.05075        -0.015820     -0.301146      0.018174
      5.80039     14.32804      5.78509        -0.012971      0.310011      0.027586
      5.80039      8.52765      1.68358        -0.017833     -0.296846     -0.028799
      3.86693     10.46111      9.88659        -0.005532     -0.020649      0.050248
      3.86693     12.39458      8.51942        -0.005828      0.022600     -0.049334
      5.80039     10.46111     11.25376        -0.004831     -0.027531     -0.048407
      5.80039     12.39458      7.15225        -0.006537      0.026420      0.052043
      3.84260     18.21314      9.93607        -0.028203      0.054612     -0.289196
      3.84522      4.64479      8.46782        -0.007523     -0.054901      0.334654
      5.77503     18.21275     11.20614        -0.055927      0.046375      0.307383
      5.77754      4.64337      7.19952        -0.033205     -0.013707     -0.314652
      3.84875      6.55347      9.90357        -0.028196      0.015269     -0.246589
      3.84745     16.30070      8.50576        -0.027967     -0.020193      0.228484
      5.78251      6.55206     11.23417        -0.029015      0.030248      0.246971
      5.78067     16.30006      7.17448        -0.032698     -0.008003     -0.259324
      3.86693     14.32804      9.88659        -0.014553      0.298999     -0.003238
      3.86693      8.52765      8.51942        -0.014874     -0.314696      0.023967
      5.80039     14.32804     11.25376        -0.014327      0.308242      0.030236
      5.80039      8.52765      7.15225        -0.004168     -0.315232     -0.033963
      3.86693     10.46111     15.35526        -0.006218     -0.022584      0.062421
      3.86693     12.39458     13.98809        -0.005760      0.023768     -0.053634
      5.80039     10.46111      0.31642        -0.005724     -0.013578     -0.055838
      5.80039     12.39458     12.62092        -0.004960      0.024772      0.058720
      3.84532     18.21260     15.40343        -0.041900      0.071508     -0.330087
      3.84662      4.64366     13.93656        -0.035291     -0.045138      0.321282
      5.77709     18.21387      0.26403        -0.028318      0.043720      0.328881
      5.77849      4.64293     12.66975        -0.009942     -0.042043     -0.315760
      3.84843      6.55656     15.36539        -0.028171      0.023474     -0.233569
      3.84775     16.30138     13.97033        -0.032007     -0.015174      0.241729
      5.77827      6.55983      0.29014        -0.026515     -0.014440      0.255682
      5.78096     16.30212     12.63958        -0.023378     -0.024152     -0.247890
      3.86693     14.32804     15.35526        -0.014968      0.317582     -0.005455
      3.86693      8.52765     13.98809        -0.015258     -0.279049     -0.016896
      5.80039     14.32804      0.31642         0.000230      0.335693      0.032291
      5.80039      8.52765     12.62092        -0.012956     -0.318612     -0.020320
      6.90563     24.98817      8.67283        -0.102203      0.000297     -0.162402
     -0.06974      2.99941      3.43797        -0.347209     -0.028673     -0.242414
      1.89265      3.01662      1.20213        -0.255406      0.191215      0.179407
     -0.05425      3.00484      8.96889         0.001951      0.353787     -0.015172
      1.88014      3.00849      6.68273        -0.099312      0.310468      0.072761
     -0.05095      3.00522     14.44687         0.083746      0.414310      0.030120
      1.88017      3.00620     12.15823        -0.058783      0.330613      0.044814
      3.81677      3.00961      3.51442         0.079684      0.416152      0.027443
      5.73482      3.01168      1.22645        -0.002811      0.260371      0.026288
      3.81968      3.00713      8.98282         0.100472      0.443175      0.038958
      5.74307      3.00456      6.69229        -0.018889      0.334460      0.038805
      3.82000      3.00676     14.45370         0.124866      0.458600      0.046306
      5.74439      3.00461     12.16115        -0.017534      0.341211      0.027751
     -0.04808     19.88213      4.04131        -0.100473     -0.204457      0.048349
      1.89253     19.84070      6.26976        -0.243050     -0.213616     -0.186789
     -0.04649     19.85654      9.44283         0.031730     -0.373825     -0.037125
      1.87841     19.84715     11.72468        -0.095621     -0.318110     -0.069990
     -0.04589     19.85502     14.89841         0.082739     -0.432496     -0.041961
      1.87669     19.84959      0.78178        -0.056499     -0.346431     -0.048216
      3.81795     19.85130      3.95302         0.085852     -0.456999     -0.023898
      5.71627     19.85093      6.26526         0.087195     -0.417384     -0.041438
      3.82349     19.85174      9.42576         0.098768     -0.444777     -0.046602
      5.73590     19.84947     11.72139        -0.007024     -0.366654     -0.036433
      3.82186     19.85222     14.89025         0.121121     -0.480644     -0.046268
      5.74183     19.85079      0.77792        -0.010774     -0.370247     -0.034659
      6.92125      2.58571      2.91161         0.452891      0.211119      0.513192
      1.14843      2.57393      1.68812         0.315587      0.155275     -0.395721
      6.92700      2.56931      8.50655         0.086115      0.016245      0.242561
      1.13228      2.56599      7.15166         0.172841      0.068135     -0.297043
      6.92718      2.56630     13.99944         0.001116     -0.030291      0.188884
      1.12776      2.56572     12.61887         0.136509      0.046711     -0.275490
      3.06248      2.56589      3.07046         0.000527     -0.022400      0.195854
      4.97858      2.57772      1.68559         0.094263      0.028560     -0.258454
      3.06154      2.56198      8.54829        -0.019206     -0.040571      0.182452
      4.98758      2.56770      7.14964         0.104954      0.030163     -0.258516
      3.06059      2.56409     14.02002        -0.040153     -0.051477      0.167729
      4.98960      2.56670     12.61816         0.102533      0.027056     -0.255442
      6.93989     20.30932      4.53127         0.180776     -0.096541     -0.319873
      1.15178     20.28764      5.78110         0.325143     -0.170806      0.399262
      6.93453     20.29952      9.89400         0.045939     -0.006248     -0.214041
      1.13353     20.29213     11.25286         0.175395     -0.075811      0.298470
      6.93018     20.29657     15.33931        -0.001790      0.021620     -0.189871
      1.12754     20.29003      0.31563         0.133124     -0.048619      0.268927
      3.06460     20.29712      4.39580        -0.010673      0.023635     -0.189333
      4.96977     20.28474      5.79416         0.029800     -0.000445      0.220749
      3.06315     20.30037      9.85274        -0.018106      0.032406     -0.188457
      4.98530     20.28877     11.25846         0.096140     -0.035191      0.256341
      3.06112     20.29535     15.32075        -0.041880      0.047476     -0.168268
      4.98868     20.29000      0.31978         0.097162     -0.027576      0.251037
      6.43001     27.07563     10.48995        -0.039471      0.101072     -0.003502
      5.84329     26.23655     11.93992        -0.223480      0.025244      0.242204
      7.54515     26.08025     11.45033         0.299428      0.124691      0.248490
      7.37304     23.64535     11.37191         0.292303     -0.190138      0.241685
      5.66430     23.69088     11.85386        -0.234799     -0.016025      0.249617
      6.13748     22.88478     10.34425        -0.058550     -0.107282     -0.013835
      6.24706     27.18108      7.12995        -0.037590      0.097098      0.020260
      6.94497     26.24030      5.79754         0.275041      0.130052     -0.343816
      5.19639     26.54140      5.85493        -0.357587      0.084531     -0.256402
      5.01270     23.85541      5.77815        -0.375406     -0.020872     -0.271691
      6.78643     23.90879      5.73820         0.256328     -0.151719     -0.353713
      5.95143     23.00182      7.01669        -0.050996     -0.100624      0.013994
      0.08682     26.17465      8.63661         0.013513     -0.005439     -0.004135
      7.63781     23.68453      8.56253         0.022842      0.019726     -0.003502
      6.17215     24.99145     10.25967         0.201266     -0.030945     -0.250153
      5.90420     25.10183      7.23554         0.464852     -0.064577      0.542611
      6.51337     26.15630     11.08015        -0.130882     -0.227841     -0.273073
      6.34374     23.73839     10.99972        -0.110295      0.295656     -0.277437
      6.07653     26.32921      6.46168        -0.073117     -0.241014      0.315041
      5.90866     23.90456      6.39670        -0.034748      0.241665      0.340208
 -----------------------------------------------------------------------------------
    total drift:                                0.010893      0.098879      0.039646


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -892.8402653683 eV

  energy  without entropy=     -892.8831713501  energy(sigma->0) =     -892.85456736
 
 d Force = 0.2919663E+00[ 0.216E+00, 0.368E+00]  d Energy = 0.2917271E+00 0.239E-03
 d Force =-0.1582232E+03[-0.159E+03,-0.157E+03]  d Ewald  =-0.1582257E+03 0.257E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.291727  1 .order   -0.291966   -0.368152   -0.215781
  (g-gl).g = 0.101E+01      g.g   = 0.970E+00  gl.gl    = 0.899E+00
 g(Force)  = 0.970E+00   g(Stress)= 0.000E+00 ortho     =-0.832E-02
 gamma     =   1.11873
 trial     =   0.38307
 opt step  =   0.92556  (harmonic =   0.92556) maximal distance =0.05278270
 next E    =  -892.993294   (d E  =  -0.44476)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2413448E+00  (-0.1463952E+02)
 number of electron     595.9999917 magnetization 
 augmentation part       -4.9312791 magnetization 

  free energy =  -0.892598913899E+03  energy without entropy=  -0.892642302091E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.4276870E+00  (-0.4764304E+00)
 number of electron     595.9999917 magnetization 
 augmentation part       -4.9566584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7365
  0.7365

  free energy =  -0.893026600912E+03  energy without entropy=  -0.893070752010E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.2411171E-01  (-0.1741970E-01)
 number of electron     595.9999916 magnetization 
 augmentation part       -4.9715694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8153
  0.8153  0.8153

  free energy =  -0.893002489197E+03  energy without entropy=  -0.893047525851E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.3936861E-02  (-0.1030763E-01)
 number of electron     595.9999917 magnetization 
 augmentation part       -4.9867626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0701
  1.7251  1.0573  0.4278

  free energy =  -0.892998552336E+03  energy without entropy=  -0.893044077256E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.7478707E-02  (-0.6321549E-02)
 number of electron     595.9999916 magnetization 
 augmentation part       -4.9910357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1566
  2.1367  1.0427  1.0427  0.4044

  free energy =  -0.892991073629E+03  energy without entropy=  -0.893036535993E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1834333E-02  (-0.1724004E-02)
 number of electron     595.9999917 magnetization 
 augmentation part       -4.9838868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0295
  2.2060  0.9623  0.9623  0.3999  0.6173

  free energy =  -0.892992907962E+03  energy without entropy=  -0.893036324913E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1016724E-03  (-0.1717464E-03)
 number of electron     595.9999917 magnetization 
 augmentation part       -4.9855449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0363
  2.2823  1.1171  1.1171  0.7814  0.4003  0.5195

  free energy =  -0.892992806290E+03  energy without entropy=  -0.893037783792E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.4558863E-04  (-0.4194935E-04)
 number of electron     595.9999917 magnetization 
 augmentation part       -4.9869410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1272
  2.4402  1.3257  1.3257  1.0050  1.0050  0.3942  0.3942

  free energy =  -0.892992760701E+03  energy without entropy=  -0.893036749723E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.3314869E-04  (-0.7656630E-04)
 number of electron     595.9999917 magnetization 
 augmentation part       -4.9859926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1038
  2.4782  1.2426  1.2426  1.1604  1.1604  0.7747  0.3860  0.3860

  free energy =  -0.892992793850E+03  energy without entropy=  -0.893037135584E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2115820E-04  (-0.3605870E-04)
 number of electron     595.9999917 magnetization 
 augmentation part       -4.9860232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1266
  2.4884  1.4675  1.4675  1.1234  1.1234  0.8542  0.8467  0.3843  0.3843

  free energy =  -0.892992772692E+03  energy without entropy=  -0.893036872024E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.2981666E-04  (-0.3150038E-05)
 number of electron     595.9999917 magnetization 
 augmentation part       -4.9860841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1254
  2.4843  1.4863  1.4863  1.1654  1.1654  0.9984  0.9984  0.7015  0.3840  0.3840

  free energy =  -0.892992802508E+03  energy without entropy=  -0.893036998094E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.1552080E-04  (-0.5148732E-06)
 number of electron     595.9999917 magnetization 
 augmentation part       -4.9861229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1802
  2.4602  2.0548  1.4711  1.4711  1.0905  1.0905  0.9705  0.8741  0.7315  0.3840
  0.3840

  free energy =  -0.892992818029E+03  energy without entropy=  -0.893036975284E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.1683386E-04  (-0.3557097E-06)
 number of electron     595.9999917 magnetization 
 augmentation part       -4.9861179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2151
  2.5473  2.5473  1.5078  1.5078  1.0780  1.0780  0.9764  0.9764  0.8720  0.7218
  0.3840  0.3840

  free energy =  -0.892992834863E+03  energy without entropy=  -0.893036977710E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.9425741E-05  (-0.1556045E-06)
 number of electron     595.9999917 magnetization 
 augmentation part       -4.9861179 magnetization 

  free energy =  -0.892992844289E+03  energy without entropy=  -0.893036998692E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6270       2 -87.6268       3 -87.6192       4 -87.6184       5 -87.6513
       6 -87.6182       7 -87.6108       8 -87.6159       9 -87.5087      10 -87.5210
      11 -87.5022      12 -87.5044      13 -87.6313      14 -87.6281      15 -87.6164
      16 -87.6183      17 -87.6195      18 -87.6196      19 -87.6181      20 -87.6162
      21 -87.6393      22 -87.6408      23 -87.6261      24 -87.6337      25 -87.5063
      26 -87.5037      27 -87.5063      28 -87.4933      29 -87.6202      30 -87.6219
      31 -87.6176      32 -87.6218      33 -87.6202      34 -87.6187      35 -87.6165
      36 -87.6182      37 -87.6453      38 -87.6520      39 -87.6359      40 -87.6438
      41 -87.5067      42 -87.5029      43 -87.4973      44 -87.4993      45 -87.6197
      46 -87.6201      47 -87.6233      48 -87.6199      49 -87.6200      50 -87.6193
      51 -87.6203      52 -87.6196      53 -87.6416      54 -87.6477      55 -87.6485
      56 -87.6513      57 -87.4999      58 -87.4973      59 -87.5028      60 -87.5016
      61 -87.6205      62 -87.6214      63 -87.6196      64 -87.6242      65 -87.6206
      66 -87.6191      67 -87.6181      68 -87.6179      69 -87.6413      70 -87.6461
      71 -87.6344      72 -87.6420      73 -87.5040      74 -87.4948      75 -87.5067
      76 -87.5021      77 -87.6164      78 -87.6249      79 -87.6172      80 -87.6234
      81 -87.6208      82 -87.6220      83 -87.6191      84 -87.6180      85 -87.6479
      86 -87.6543      87 -87.6368      88 -87.6476      89 -87.4977      90 -87.5006
      91 -87.5056      92 -87.5005      93 -87.6254      94 -87.6161      95 -87.6224
      96 -87.6197      97 -86.7436      98 -74.4864      99 -74.4610     100 -74.4869
     101 -74.4674     102 -74.4992     103 -74.4744     104 -74.5009     105 -74.5739
     106 -74.4906     107 -74.4866     108 -74.5020     109 -74.4825     110 -74.5096
     111 -74.4315     112 -74.4810     113 -74.4420     114 -74.4874     115 -74.4625
     116 -74.4823     117 -74.5009     118 -74.4781     119 -74.4620     120 -74.4892
     121 -74.4650     122 -38.0542     123 -38.3645     124 -38.5741     125 -38.4599
     126 -38.6760     127 -38.4952     128 -38.6986     129 -38.6072     130 -38.6942
     131 -38.5266     132 -38.7230     133 -38.5272     134 -38.3971     135 -38.2436
     136 -38.5941     137 -38.4171     138 -38.6571     139 -38.4771     140 -38.6858
     141 -38.6210     142 -38.6643     143 -38.5045     144 -38.7109     145 -38.5123
     146 -35.2320     147 -35.2674     148 -35.0167     149 -35.0211     150 -35.2630
     151 -35.3187     152 -35.2609     153 -35.0675     154 -35.2145     155 -35.2235
     156 -35.0329     157 -35.2044     158 -33.8615     159 -33.8377     160 -66.4005
     161 -66.3688     162 -52.5031     163 -52.5553     164 -52.4877     165 -52.4825
 
 
 
 E-fermi :   1.5972     XC(G=0):  -6.8645     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0595      2.00000
      2     -19.0461      2.00000
      3     -19.0393      2.00000
      4     -19.0351      2.00000
      5     -19.0269      2.00000
      6     -19.0133      2.00000
      7     -18.8102      2.00000
      8     -18.7915      2.00000
      9     -18.7790      2.00000
     10     -18.7666      2.00000
     11     -18.7638      2.00000
     12     -18.7514      2.00000
     13     -18.7262      2.00000
     14     -18.7185      2.00000
     15     -18.7084      2.00000
     16     -18.6971      2.00000
     17     -18.6911      2.00000
     18     -18.6907      2.00000
     19     -18.5476      2.00000
     20     -18.5302      2.00000
     21     -18.5232      2.00000
     22     -18.5041      2.00000
     23     -18.4559      2.00000
     24     -18.4264      2.00000
     25     -16.0144      2.00000
     26     -15.7782      2.00000
     27     -10.9223      2.00000
     28     -10.8564      2.00000
     29     -10.1757      2.00000
     30      -9.7958      2.00000
     31      -9.7078      2.00000
     32      -9.7058      2.00000
     33      -9.3552      2.00000
     34      -9.3500      2.00000
     35      -9.3013      2.00000
     36      -9.0266      2.00000
     37      -8.9189      2.00000
     38      -8.9139      2.00000
     39      -8.6622      2.00000
     40      -8.4407      2.00000
     41      -8.4207      2.00000
     42      -8.4128      2.00000
     43      -8.3306      2.00000
     44      -8.3301      2.00000
     45      -8.1815      2.00000
     46      -8.1778      2.00000
     47      -8.1330      2.00000
     48      -8.1281      2.00000
     49      -7.9939      2.00000
     50      -7.9889      2.00000
     51      -7.9866      2.00000
     52      -7.9859      2.00000
     53      -7.9742      2.00000
     54      -7.9718      2.00000
     55      -7.9595      2.00000
     56      -7.9414      2.00000
     57      -7.9375      2.00000
     58      -7.8735      2.00000
     59      -7.8598      2.00000
     60      -7.7240      2.00000
     61      -7.7047      2.00000
     62      -7.6986      2.00000
     63      -7.6959      2.00000
     64      -7.5472      2.00000
     65      -7.5207      2.00000
     66      -7.4524      2.00000
     67      -7.4256      2.00000
     68      -7.4147      2.00000
     69      -7.4091      2.00000
     70      -7.3288      2.00000
     71      -7.1147      2.00000
     72      -7.0831      2.00000
     73      -7.0506      2.00000
     74      -7.0233      2.00000
     75      -7.0130      2.00000
     76      -7.0075      2.00000
     77      -6.7508      2.00000
     78      -6.6639      2.00000
     79      -6.6528      2.00000
     80      -6.5922      2.00000
     81      -6.5835      2.00000
     82      -6.5683      2.00000
     83      -6.5636      2.00000
     84      -6.5513      2.00000
     85      -6.5251      2.00000
     86      -6.5096      2.00000
     87      -6.4983      2.00000
     88      -6.4763      2.00000
     89      -6.4636      2.00000
     90      -6.4569      2.00000
     91      -6.3584      2.00000
     92      -6.0286      2.00000
     93      -5.9043      2.00000
     94      -5.8870      2.00000
     95      -5.8667      2.00000
     96      -5.8618      2.00000
     97      -5.8532      2.00000
     98      -5.8491      2.00000
     99      -5.7074      2.00000
    100      -5.6992      2.00000
    101      -5.6303      2.00000
    102      -5.6233      2.00000
    103      -5.4577      2.00000
    104      -5.4344      2.00000
    105      -5.4214      2.00000
    106      -5.2761      2.00000
    107      -5.2719      2.00000
    108      -5.2701      2.00000
    109      -5.2664      2.00000
    110      -5.1882      2.00000
    111      -5.1799      2.00000
    112      -5.0734      2.00000
    113      -5.0733      2.00000
    114      -5.0722      2.00000
    115      -5.0721      2.00000
    116      -5.0457      2.00000
    117      -4.9543      2.00000
    118      -4.9499      2.00000
    119      -4.9412      2.00000
    120      -4.9339      2.00000
    121      -4.9088      2.00000
    122      -4.9022      2.00000
    123      -4.8990      2.00000
    124      -4.8902      2.00000
    125      -4.8546      2.00000
    126      -4.8536      2.00000
    127      -4.7631      2.00000
    128      -4.7588      2.00000
    129      -4.7516      2.00000
    130      -4.7231      2.00000
    131      -4.7147      2.00000
    132      -4.6817      2.00000
    133      -4.5529      2.00000
    134      -4.4045      2.00000
    135      -4.3984      2.00000
    136      -4.3911      2.00000
    137      -4.3611      2.00000
    138      -4.1525      2.00000
    139      -4.1468      2.00000
    140      -4.0651      2.00000
    141      -4.0638      2.00000
    142      -3.9830      2.00000
    143      -3.9791      2.00000
    144      -3.9518      2.00000
    145      -3.6912      2.00000
    146      -3.6885      2.00000
    147      -3.4192      2.00000
    148      -3.4100      2.00000
    149      -3.3429      2.00000
    150      -3.2664      2.00000
    151      -3.2274      2.00000
    152      -3.1615      2.00000
    153      -3.1063      2.00000
    154      -3.1019      2.00000
    155      -2.9877      2.00000
    156      -2.9561      2.00000
    157      -2.8550      2.00000
    158      -2.8050      2.00000
    159      -2.8020      2.00000
    160      -2.7979      2.00000
    161      -2.7966      2.00000
    162      -2.7561      2.00000
    163      -2.7519      2.00000
    164      -2.7492      2.00000
    165      -2.7480      2.00000
    166      -2.5233      2.00000
    167      -2.5158      2.00000
    168      -2.5097      2.00000
    169      -2.4881      2.00000
    170      -2.4866      2.00000
    171      -2.3797      2.00000
    172      -2.3741      2.00000
    173      -2.3669      2.00000
    174      -2.3575      2.00000
    175      -2.3355      2.00000
    176      -2.3039      2.00000
    177      -2.3010      2.00000
    178      -2.2191      2.00000
    179      -2.2149      2.00000
    180      -2.2044      2.00000
    181      -2.0707      2.00000
    182      -2.0666      2.00000
    183      -2.0650      2.00000
    184      -2.0644      2.00000
    185      -2.0635      2.00000
    186      -2.0621      2.00000
    187      -2.0079      2.00000
    188      -2.0031      2.00000
    189      -1.9951      2.00000
    190      -1.9534      2.00000
    191      -1.9470      2.00000
    192      -1.9417      2.00000
    193      -1.9241      2.00000
    194      -1.9210      2.00000
    195      -1.9061      2.00000
    196      -1.9020      2.00000
    197      -1.8977      2.00000
    198      -1.8916      2.00000
    199      -1.8860      2.00000
    200      -1.8802      2.00000
    201      -1.8738      2.00000
    202      -1.7961      2.00000
    203      -1.7842      2.00000
    204      -1.7733      2.00000
    205      -1.7694      2.00000
    206      -1.7659      2.00000
    207      -1.7628      2.00000
    208      -1.7233      2.00000
    209      -1.7180      2.00000
    210      -1.7142      2.00000
    211      -1.7034      2.00000
    212      -1.6948      2.00000
    213      -1.6914      2.00000
    214      -1.6663      2.00000
    215      -1.6583      2.00000
    216      -1.6152      2.00000
    217      -1.6130      2.00000
    218      -1.5628      2.00000
    219      -1.4859      2.00000
    220      -1.3857      2.00000
    221      -1.3783      2.00000
    222      -1.2173      2.00000
    223      -1.2162      2.00000
    224      -1.1868      2.00000
    225      -1.1861      2.00000
    226      -1.1690      2.00000
    227      -1.1358      2.00000
    228      -1.1166      2.00000
    229      -1.0804      2.00000
    230      -1.0758      2.00000
    231      -1.0730      2.00000
    232      -1.0715      2.00000
    233      -1.0112      2.00000
    234      -1.0100      2.00000
    235      -0.9668      2.00000
    236      -0.9636      2.00000
    237      -0.8973      2.00000
    238      -0.8034      2.00000
    239      -0.7972      2.00000
    240      -0.7664      2.00000
    241      -0.7642      2.00000
    242      -0.7628      2.00000
    243      -0.7611      2.00000
    244      -0.7574      2.00000
    245      -0.7559      2.00000
    246      -0.7285      2.00000
    247      -0.4756      2.00000
    248      -0.4714      2.00000
    249      -0.3897      2.00000
    250      -0.3814      2.00000
    251      -0.3759      2.00000
    252      -0.3749      2.00000
    253      -0.3730      2.00000
    254      -0.3714      2.00000
    255      -0.3709      2.00000
    256      -0.3034      2.00000
    257      -0.3015      2.00000
    258      -0.2836      2.00000
    259      -0.2803      2.00000
    260      -0.1303      2.00000
    261      -0.1085      2.00000
    262      -0.1056      2.00000
    263      -0.1010      2.00000
    264      -0.0957      2.00000
    265      -0.0897      2.00000
    266      -0.0895      2.00000
    267      -0.0701      2.00000
    268      -0.0618      2.00000
    269       0.1506      2.00000
    270       0.1542      2.00000
    271       0.1579      2.00000
    272       0.1597      2.00000
    273       0.1764      2.00000
    274       0.2701      2.00000
    275       0.2717      2.00000
    276       0.3837      2.00000
    277       0.3854      2.00000
    278       0.3878      2.00000
    279       0.3880      2.00000
    280       0.4632      2.00000
    281       0.4639      2.00000
    282       0.5725      2.00000
    283       0.6686      2.00000
    284       0.7713      2.00000
    285       0.7747      2.00000
    286       0.7894      2.00000
    287       0.8307      2.00000
    288       0.8312      2.00000
    289       0.8645      2.00000
    290       0.8721      2.00000
    291       0.8815      2.00001
    292       0.8864      2.00001
    293       1.1757      2.01112
    294       1.2751      2.04515
    295       1.4002      2.04699
    296       1.4072      2.03831
    297       1.4356      1.98405
    298       1.4748      1.85086
    299       2.3532     -0.00000
    300       2.4032     -0.00000
    301       2.4095     -0.00000
    302       2.4104     -0.00000
    303       2.5570     -0.00000
    304       2.5667     -0.00000
    305       2.6391     -0.00000
    306       2.6676     -0.00000
    307       2.6684     -0.00000
    308       2.8762     -0.00000
    309       2.8815     -0.00000
    310       3.0576     -0.00000
    311       3.0946     -0.00000
    312       3.2237     -0.00000
    313       3.2261     -0.00000
    314       3.2630     -0.00000
    315       3.2646     -0.00000
    316       3.3572     -0.00000
    317       3.3586     -0.00000
    318       3.4298     -0.00000
    319       3.4317     -0.00000
    320       3.4520     -0.00000
    321       3.4644     -0.00000
    322       3.4780     -0.00000
    323       3.4808     -0.00000
    324       3.4863     -0.00000
    325       3.4870     -0.00000
    326       3.5338     -0.00000
    327       3.5661     -0.00000
    328       3.5691     -0.00000
    329       3.5735     -0.00000
    330       3.5765     -0.00000
    331       3.6272     -0.00000
    332       3.6275     -0.00000
    333       3.6683     -0.00000
    334       3.6726     -0.00000
    335       3.6774     -0.00000
    336       3.6782     -0.00000
    337       3.6797     -0.00000
    338       3.6813     -0.00000
    339       3.7659     -0.00000
    340       3.7703     -0.00000
    341       3.8136     -0.00000
    342       3.8181     -0.00000
    343       4.0527     -0.00000
    344       4.0677     -0.00000
    345       4.0707     -0.00000
    346       4.0777     -0.00000
    347       4.0811     -0.00000
    348       4.0837     -0.00000
    349       4.0890     -0.00000
    350       4.1751     -0.00000
    351       4.1775     -0.00000
    352       4.1776     -0.00000
    353       4.1818     -0.00000
    354       4.2303     -0.00000
    355       4.3761     -0.00000
    356       4.4219     -0.00000
    357       4.5553     -0.00000
    358       4.5571     -0.00000
    359       4.5589     -0.00000
    360       4.5603     -0.00000
    361       4.5714     -0.00000
    362       4.6571     -0.00000
    363       4.6628     -0.00000
    364       4.7056     -0.00000
    365       4.7084     -0.00000
    366       4.7120     -0.00000
    367       4.7848     -0.00000
    368       4.7887     -0.00000
    369       4.8408     -0.00000
    370       4.8460     -0.00000
    371       4.8637     -0.00000
    372       4.8651     -0.00000
    373       4.9472     -0.00000
    374       4.9494     -0.00000
    375       4.9597     -0.00000
    376       4.9986     -0.00000
    377       5.0834     -0.00000
    378       5.0922     -0.00000
    379       5.0935     -0.00000
    380       5.0983     -0.00000
    381       5.1160     -0.00000
    382       5.1189     -0.00000
    383       5.1577     -0.00000
    384       5.1598     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0040      2.00000
      2     -18.9729      2.00000
      3     -18.9714      2.00000
      4     -18.9627      2.00000
      5     -18.9599      2.00000
      6     -18.9538      2.00000
      7     -18.9440      2.00000
      8     -18.9367      2.00000
      9     -18.9339      2.00000
     10     -18.9169      2.00000
     11     -18.8907      2.00000
     12     -18.8819      2.00000
     13     -18.6097      2.00000
     14     -18.6061      2.00000
     15     -18.5974      2.00000
     16     -18.5952      2.00000
     17     -18.5930      2.00000
     18     -18.5896      2.00000
     19     -18.5773      2.00000
     20     -18.5735      2.00000
     21     -18.5663      2.00000
     22     -18.5461      2.00000
     23     -18.4763      2.00000
     24     -18.4395      2.00000
     25     -16.0144      2.00000
     26     -15.7782      2.00000
     27     -10.9223      2.00000
     28     -10.8564      2.00000
     29      -9.6473      2.00000
     30      -9.6447      2.00000
     31      -9.2772      2.00000
     32      -9.2708      2.00000
     33      -9.2047      2.00000
     34      -9.2025      2.00000
     35      -9.2019      2.00000
     36      -9.2000      2.00000
     37      -9.0265      2.00000
     38      -8.8625      2.00000
     39      -8.8581      2.00000
     40      -8.8563      2.00000
     41      -8.8497      2.00000
     42      -8.8044      2.00000
     43      -8.7963      2.00000
     44      -8.4535      2.00000
     45      -8.4504      2.00000
     46      -8.4444      2.00000
     47      -8.4406      2.00000
     48      -8.4325      2.00000
     49      -8.2031      2.00000
     50      -8.1888      2.00000
     51      -8.0158      2.00000
     52      -8.0128      2.00000
     53      -8.0039      2.00000
     54      -7.9924      2.00000
     55      -7.9218      2.00000
     56      -7.9214      2.00000
     57      -7.9172      2.00000
     58      -7.9133      2.00000
     59      -7.7629      2.00000
     60      -7.7600      2.00000
     61      -7.7482      2.00000
     62      -7.7405      2.00000
     63      -7.5481      2.00000
     64      -7.5312      2.00000
     65      -7.5241      2.00000
     66      -7.5232      2.00000
     67      -7.5196      2.00000
     68      -7.5173      2.00000
     69      -7.5154      2.00000
     70      -7.5101      2.00000
     71      -7.5054      2.00000
     72      -7.4974      2.00000
     73      -6.9305      2.00000
     74      -6.9125      2.00000
     75      -6.8652      2.00000
     76      -6.8473      2.00000
     77      -6.8188      2.00000
     78      -6.8032      2.00000
     79      -6.7059      2.00000
     80      -6.6952      2.00000
     81      -6.6703      2.00000
     82      -6.6657      2.00000
     83      -6.6581      2.00000
     84      -6.6466      2.00000
     85      -6.6023      2.00000
     86      -6.5708      2.00000
     87      -6.5056      2.00000
     88      -6.4326      2.00000
     89      -6.4232      2.00000
     90      -6.2832      2.00000
     91      -6.2733      2.00000
     92      -5.8759      2.00000
     93      -5.8673      2.00000
     94      -5.8099      2.00000
     95      -5.8071      2.00000
     96      -5.7137      2.00000
     97      -5.7056      2.00000
     98      -5.6961      2.00000
     99      -5.6842      2.00000
    100      -5.6315      2.00000
    101      -5.6246      2.00000
    102      -5.6146      2.00000
    103      -5.6050      2.00000
    104      -5.3388      2.00000
    105      -5.3304      2.00000
    106      -5.3232      2.00000
    107      -5.3163      2.00000
    108      -5.1969      2.00000
    109      -5.1903      2.00000
    110      -5.0448      2.00000
    111      -4.8594      2.00000
    112      -4.8572      2.00000
    113      -4.8555      2.00000
    114      -4.8542      2.00000
    115      -4.8091      2.00000
    116      -4.8078      2.00000
    117      -4.8044      2.00000
    118      -4.8026      2.00000
    119      -4.6821      2.00000
    120      -4.5550      2.00000
    121      -4.4941      2.00000
    122      -4.4930      2.00000
    123      -4.4925      2.00000
    124      -4.4900      2.00000
    125      -4.4546      2.00000
    126      -4.4481      2.00000
    127      -4.4425      2.00000
    128      -4.4403      2.00000
    129      -4.4400      2.00000
    130      -4.4356      2.00000
    131      -4.4040      2.00000
    132      -4.3619      2.00000
    133      -4.1414      2.00000
    134      -4.1241      2.00000
    135      -4.1159      2.00000
    136      -4.1124      2.00000
    137      -3.8746      2.00000
    138      -3.8649      2.00000
    139      -3.8517      2.00000
    140      -3.8487      2.00000
    141      -3.8440      2.00000
    142      -3.8410      2.00000
    143      -3.4701      2.00000
    144      -3.4666      2.00000
    145      -3.4592      2.00000
    146      -3.4549      2.00000
    147      -3.4533      2.00000
    148      -3.4515      2.00000
    149      -3.2651      2.00000
    150      -2.9790      2.00000
    151      -2.9676      2.00000
    152      -2.9598      2.00000
    153      -2.9452      2.00000
    154      -2.9441      2.00000
    155      -2.9435      2.00000
    156      -2.9428      2.00000
    157      -2.9288      2.00000
    158      -2.9184      2.00000
    159      -2.8957      2.00000
    160      -2.8938      2.00000
    161      -2.8907      2.00000
    162      -2.8896      2.00000
    163      -2.8555      2.00000
    164      -2.7896      2.00000
    165      -2.7891      2.00000
    166      -2.7816      2.00000
    167      -2.7803      2.00000
    168      -2.7203      2.00000
    169      -2.7125      2.00000
    170      -2.5636      2.00000
    171      -2.5623      2.00000
    172      -2.3577      2.00000
    173      -2.3545      2.00000
    174      -2.3541      2.00000
    175      -2.3525      2.00000
    176      -2.3476      2.00000
    177      -2.2446      2.00000
    178      -2.2428      2.00000
    179      -2.2142      2.00000
    180      -2.1856      2.00000
    181      -2.1751      2.00000
    182      -2.1487      2.00000
    183      -2.1432      2.00000
    184      -2.1394      2.00000
    185      -2.1388      2.00000
    186      -2.0758      2.00000
    187      -2.0568      2.00000
    188      -2.0517      2.00000
    189      -2.0490      2.00000
    190      -2.0451      2.00000
    191      -2.0435      2.00000
    192      -1.9740      2.00000
    193      -1.9649      2.00000
    194      -1.9524      2.00000
    195      -1.9482      2.00000
    196      -1.9437      2.00000
    197      -1.9320      2.00000
    198      -1.9285      2.00000
    199      -1.9190      2.00000
    200      -1.9149      2.00000
    201      -1.9104      2.00000
    202      -1.9070      2.00000
    203      -1.9015      2.00000
    204      -1.8883      2.00000
    205      -1.8425      2.00000
    206      -1.8335      2.00000
    207      -1.8314      2.00000
    208      -1.8287      2.00000
    209      -1.8265      2.00000
    210      -1.8257      2.00000
    211      -1.7655      2.00000
    212      -1.7625      2.00000
    213      -1.7584      2.00000
    214      -1.7563      2.00000
    215      -1.7430      2.00000
    216      -1.7384      2.00000
    217      -1.7263      2.00000
    218      -1.7187      2.00000
    219      -1.7154      2.00000
    220      -1.7116      2.00000
    221      -1.6231      2.00000
    222      -1.6200      2.00000
    223      -1.5445      2.00000
    224      -1.5291      2.00000
    225      -1.5245      2.00000
    226      -1.5233      2.00000
    227      -1.5190      2.00000
    228      -1.5162      2.00000
    229      -1.4851      2.00000
    230      -1.3294      2.00000
    231      -1.3284      2.00000
    232      -1.3279      2.00000
    233      -1.3238      2.00000
    234      -1.2926      2.00000
    235      -1.2902      2.00000
    236      -1.1441      2.00000
    237      -1.1429      2.00000
    238      -1.1347      2.00000
    239      -1.0128      2.00000
    240      -1.0095      2.00000
    241      -1.0032      2.00000
    242      -1.0003      2.00000
    243      -0.9396      2.00000
    244      -0.9325      2.00000
    245      -0.9286      2.00000
    246      -0.9272      2.00000
    247      -0.8963      2.00000
    248      -0.8936      2.00000
    249      -0.8927      2.00000
    250      -0.8875      2.00000
    251      -0.7896      2.00000
    252      -0.7816      2.00000
    253      -0.5197      2.00000
    254      -0.5195      2.00000
    255      -0.5192      2.00000
    256      -0.5162      2.00000
    257      -0.4704      2.00000
    258      -0.4694      2.00000
    259      -0.4667      2.00000
    260      -0.4654      2.00000
    261      -0.3901      2.00000
    262      -0.3823      2.00000
    263      -0.3812      2.00000
    264      -0.3791      2.00000
    265      -0.3778      2.00000
    266      -0.3728      2.00000
    267      -0.2571      2.00000
    268      -0.2544      2.00000
    269      -0.0708      2.00000
    270      -0.0662      2.00000
    271      -0.0622      2.00000
    272      -0.0574      2.00000
    273       0.0173      2.00000
    274       0.0263      2.00000
    275       0.1268      2.00000
    276       0.1314      2.00000
    277       0.1345      2.00000
    278       0.1371      2.00000
    279       0.1881      2.00000
    280       0.1895      2.00000
    281       0.1937      2.00000
    282       0.1949      2.00000
    283       0.4082      2.00000
    284       0.4097      2.00000
    285       0.4119      2.00000
    286       0.4128      2.00000
    287       0.6368      2.00000
    288       0.6378      2.00000
    289       0.6553      2.00000
    290       0.6562      2.00000
    291       0.6565      2.00000
    292       0.6588      2.00000
    293       0.7832      2.00000
    294       0.7844      2.00000
    295       0.7850      2.00000
    296       0.7866      2.00000
    297       1.4064      2.03937
    298       1.4356      1.98413
    299       2.6318     -0.00000
    300       2.6397     -0.00000
    301       2.8846     -0.00000
    302       2.8871     -0.00000
    303       3.1675     -0.00000
    304       3.1732     -0.00000
    305       3.2805     -0.00000
    306       3.2890     -0.00000
    307       3.3135     -0.00000
    308       3.3215     -0.00000
    309       3.3265     -0.00000
    310       3.3287     -0.00000
    311       3.4789     -0.00000
    312       3.4805     -0.00000
    313       3.4823     -0.00000
    314       3.4830     -0.00000
    315       3.6311     -0.00000
    316       3.6373     -0.00000
    317       3.6382     -0.00000
    318       3.6393     -0.00000
    319       3.6407     -0.00000
    320       3.6415     -0.00000
    321       3.6449     -0.00000
    322       3.6465     -0.00000
    323       3.7234     -0.00000
    324       3.7252     -0.00000
    325       3.9442     -0.00000
    326       3.9516     -0.00000
    327       3.9586     -0.00000
    328       3.9605     -0.00000
    329       4.1585     -0.00000
    330       4.1609     -0.00000
    331       4.1627     -0.00000
    332       4.1661     -0.00000
    333       4.2708     -0.00000
    334       4.2740     -0.00000
    335       4.3242     -0.00000
    336       4.3312     -0.00000
    337       4.3671     -0.00000
    338       4.3791     -0.00000
    339       4.4314     -0.00000
    340       4.4331     -0.00000
    341       4.4687     -0.00000
    342       4.4691     -0.00000
    343       4.4747     -0.00000
    344       4.4755     -0.00000
    345       4.5534     -0.00000
    346       4.5556     -0.00000
    347       4.5568     -0.00000
    348       4.5601     -0.00000
    349       4.6533     -0.00000
    350       4.6564     -0.00000
    351       4.7993     -0.00000
    352       4.8007     -0.00000
    353       4.8017     -0.00000
    354       4.8042     -0.00000
    355       5.0209     -0.00000
    356       5.0291     -0.00000
    357       5.0306     -0.00000
    358       5.0310     -0.00000
    359       5.0322     -0.00000
    360       5.0343     -0.00000
    361       5.0390     -0.00000
    362       5.0406     -0.00000
    363       5.0752     -0.00000
    364       5.0804     -0.00000
    365       5.1221     -0.00000
    366       5.1260     -0.00000
    367       5.1262     -0.00000
    368       5.1285     -0.00000
    369       5.1313     -0.00000
    370       5.1342     -0.00000
    371       5.1355     -0.00000
    372       5.1395     -0.00000
    373       5.3105     -0.00000
    374       5.3143     -0.00000
    375       5.4234     -0.00000
    376       5.4249     -0.00000
    377       5.4261     -0.00000
    378       5.4293     -0.00000
    379       5.5414     -0.00000
    380       5.5428     -0.00000
    381       5.5453     -0.00000
    382       5.5472     -0.00000
    383       5.6886     -0.00000
    384       5.6914     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.929  26.412  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.412  36.858  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
 -0.000  -0.000   0.000   4.255  -0.000   0.000   7.933  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.800   0.000  -0.000
 -0.000  -0.000   0.000   7.933  -0.000   0.000  14.800  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.799
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.002  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.881   0.001  -0.002   0.000   0.000  -0.000  -0.000
  0.002   0.001   2.894  -0.002  -0.000  -0.648   0.000   0.000
 -0.002  -0.002  -0.002   2.894   0.000   0.000  -0.647  -0.000
 -0.000   0.000  -0.000   0.000   2.935   0.000  -0.000  -0.653
 -0.001   0.000  -0.648   0.000   0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.647  -0.000  -0.000   0.153   0.000
 -0.000  -0.000   0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   19028.64992-26728.75361 17341.30626    60.08569     1.02678   120.23887
  Hartree 26009.11019-19390.24020 24902.68587    40.19313    -8.42942    81.64631
  E(xc)   -2176.46259 -2170.30440 -2175.42733     0.06279    -0.01229     0.11940
  Local  -52492.28026 38841.72776-49792.39090   -98.73133     8.49124  -198.50219
  n-local  3012.09559  3005.69995  2945.21145     0.86450     0.57289     1.34673
  augment  -402.82572  -402.70217  -384.49118    -0.06144    -0.04755    -0.19506
  Kinetic  6783.51804  6514.56946  6903.12289    -2.68022    -0.86187    -4.84418
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       24.1561919    -67.6522063      2.3680624     -0.2668751      0.7397798     -0.1901275
  in kB       10.7148745    -30.0082441      1.0503929     -0.1183768      0.3281414     -0.0843342
  external PRESSURE =      -6.0809922 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.992E-03 0.271E+02 0.155E+01   0.336E-02 -.271E+02 -.157E+01   -.115E-01 -.575E-01 0.726E-01   -.102E-05 0.111E-04 0.127E-04
   -.122E-03 -.171E+02 0.172E+01   0.544E-02 0.170E+02 -.171E+01   -.118E-01 0.859E-01 -.742E-01   -.841E-06 -.247E-04 -.210E-04
   0.530E-01 0.271E+02 0.165E+01   -.431E-01 -.270E+02 -.158E+01   -.147E-01 -.662E-01 -.109E+00   -.221E-05 -.733E-05 -.125E-04
   0.669E-01 -.174E+02 0.613E+00   -.583E-01 0.174E+02 -.680E+00   -.141E-01 0.715E-01 0.104E+00   -.158E-05 -.235E-04 0.845E-05
   -.353E+01 -.938E+02 0.286E+02   0.303E+01 0.931E+02 -.239E+02   0.482E+00 0.661E+00 -.494E+01   -.166E-06 0.408E-04 0.369E-04
   -.349E+01 0.107E+03 -.537E+01   0.300E+01 -.107E+03 0.966E+00   0.432E+00 -.166E+00 0.471E+01   -.890E-04 -.748E-03 -.238E-03
   -.328E+01 -.877E+02 0.550E+01   0.266E+01 0.873E+02 -.977E+01   0.595E+00 0.403E+00 0.469E+01   -.185E-05 -.131E-05 -.217E-03
   -.349E+01 0.111E+03 0.121E+02   0.283E+01 -.111E+03 -.779E+01   0.644E+00 -.527E+00 -.479E+01   -.343E-05 -.966E-03 0.125E-04
   -.252E-01 0.114E+03 0.156E+01   -.976E-02 -.115E+03 -.155E+01   0.117E-01 0.519E+00 -.282E+00   -.158E-04 -.680E-04 -.165E-04
   -.325E-01 -.107E+03 0.812E+01   -.753E-02 0.108E+03 -.822E+01   0.162E-01 -.545E+00 0.335E+00   -.767E-07 0.741E-04 0.366E-04
   0.421E+00 0.112E+03 0.588E+01   -.418E+00 -.112E+03 -.589E+01   -.175E-01 0.474E+00 0.322E+00   -.844E-05 0.224E-04 -.130E-04
   0.574E+00 -.108E+03 0.562E+00   -.550E+00 0.109E+03 -.542E+00   -.330E-01 -.515E+00 -.326E+00   -.754E-05 0.520E-04 0.487E-04
   -.142E+00 -.596E+02 0.563E+01   0.151E+00 0.593E+02 -.521E+01   -.274E-01 0.663E+00 -.438E+00   0.310E-05 0.246E-04 -.317E-05
   -.119E+00 0.707E+02 0.108E+00   0.134E+00 -.705E+02 -.456E+00   -.301E-01 -.554E+00 0.357E+00   -.488E-05 0.455E-04 0.365E-04
   -.243E-01 -.575E+02 0.243E+01   0.247E-01 0.573E+02 -.271E+01   -.214E-01 0.507E+00 0.299E+00   -.724E-05 0.251E-04 -.218E-04
   -.437E-01 0.711E+02 0.183E+01   0.502E-01 -.708E+02 -.156E+01   -.226E-01 -.496E+00 -.292E+00   -.747E-05 0.764E-04 0.450E-04
   -.385E-02 0.271E+02 -.712E+00   0.759E-02 -.270E+02 0.668E+00   -.105E-01 -.638E-01 0.906E-01   0.985E-06 -.432E-05 -.261E-05
   -.466E-02 -.148E+02 0.394E+00   0.101E-01 0.147E+02 -.350E+00   -.120E-01 0.706E-01 -.891E-01   0.249E-05 -.304E-04 -.202E-04
   0.124E-01 0.271E+02 -.118E+01   -.114E-01 -.271E+02 0.124E+01   -.841E-02 -.622E-01 -.969E-01   0.559E-06 0.205E-04 -.272E-04
   0.355E-01 -.150E+02 0.121E+01   -.315E-01 0.150E+02 -.128E+01   -.101E-01 0.528E-01 0.104E+00   -.113E-06 -.313E-04 0.214E-05
   -.466E+01 -.796E+02 0.388E+01   0.410E+01 0.789E+02 0.601E+00   0.525E+00 0.788E+00 -.485E+01   0.356E-04 -.460E-03 -.137E-03
   -.389E+01 0.959E+02 -.886E+01   0.333E+01 -.952E+02 0.442E+01   0.523E+00 -.728E+00 0.484E+01   0.157E-04 -.123E-05 -.162E-03
   -.408E+01 -.864E+02 -.203E+02   0.347E+01 0.858E+02 0.160E+02   0.559E+00 0.606E+00 0.476E+01   0.466E-04 -.557E-03 -.216E-03
   -.334E+01 0.983E+02 0.139E+02   0.273E+01 -.977E+02 -.954E+01   0.565E+00 -.620E+00 -.479E+01   0.263E-04 -.610E-04 -.411E-04
   -.689E-01 0.110E+03 -.401E+01   0.428E-01 -.110E+03 0.401E+01   -.580E-02 0.474E+00 -.284E+00   0.299E-05 0.109E-03 -.713E-04
   -.315E+00 -.951E+02 0.317E+01   0.280E+00 0.956E+02 -.317E+01   0.127E-01 -.481E+00 0.270E+00   0.915E-05 -.450E-04 -.805E-04
   0.816E-01 0.111E+03 -.111E+01   -.103E+00 -.112E+03 0.109E+01   0.343E-02 0.460E+00 0.320E+00   0.546E-05 0.994E-04 -.691E-04
   0.342E+00 -.960E+02 0.210E+01   -.320E+00 0.965E+02 -.211E+01   -.489E-01 -.503E+00 -.297E+00   -.176E-05 0.305E-04 -.432E-04
   -.192E+00 -.558E+02 -.983E-01   0.198E+00 0.555E+02 0.423E+00   -.254E-01 0.527E+00 -.328E+00   0.398E-05 -.612E-05 0.173E-05
   -.131E+00 0.684E+02 -.999E+00   0.140E+00 -.682E+02 0.678E+00   -.252E-01 -.525E+00 0.334E+00   0.101E-05 0.373E-04 -.467E-04
   -.108E+00 -.569E+02 -.417E+01   0.115E+00 0.566E+02 0.386E+01   -.269E-01 0.509E+00 0.318E+00   0.328E-05 -.259E-04 -.247E-04
   -.867E-01 0.688E+02 0.258E+01   0.811E-01 -.685E+02 -.228E+01   -.233E-01 -.524E+00 -.316E+00   -.137E-05 0.265E-04 0.934E-05
   0.213E-02 0.270E+02 -.109E+01   0.456E-02 -.270E+02 0.105E+01   -.126E-01 -.700E-01 0.101E+00   -.105E-05 0.706E-04 0.254E-04
   -.645E-02 -.166E+02 -.186E+01   0.106E-01 0.165E+02 0.190E+01   -.107E-01 0.635E-01 -.971E-01   0.797E-06 -.258E-04 0.562E-05
   0.321E-01 0.270E+02 -.158E+00   -.292E-01 -.269E+02 0.226E+00   -.908E-02 -.404E-01 -.111E+00   -.103E-05 0.699E-04 0.148E-05
   0.722E-02 -.159E+02 -.216E+01   -.978E-02 0.158E+02 0.210E+01   -.563E-02 0.586E-01 0.108E+00   0.185E-05 -.251E-04 0.288E-04
   -.322E+01 -.106E+03 0.899E+00   0.265E+01 0.105E+03 0.358E+01   0.520E+00 0.861E+00 -.488E+01   0.203E-04 0.111E-03 0.297E-03
   -.332E+01 0.109E+03 -.171E+02   0.275E+01 -.108E+03 0.126E+02   0.511E+00 -.809E+00 0.485E+01   0.101E-04 -.578E-03 0.267E-03
   -.328E+01 -.108E+03 -.115E+02   0.267E+01 0.107E+03 0.712E+01   0.568E+00 0.667E+00 0.476E+01   0.158E-04 0.181E-03 0.101E-03
   -.334E+01 0.105E+03 0.127E+01   0.275E+01 -.104E+03 0.311E+01   0.566E+00 -.622E+00 -.478E+01   0.253E-04 -.181E-03 0.236E-03
   0.835E-01 0.117E+03 -.448E+01   -.974E-01 -.117E+03 0.446E+01   -.508E-02 0.440E+00 -.261E+00   -.636E-05 -.670E-04 0.806E-04
   -.752E-01 -.105E+03 -.476E+01   0.521E-01 0.105E+03 0.474E+01   -.165E-02 -.479E+00 0.294E+00   0.766E-05 -.111E-03 0.435E-04
   0.201E+00 0.116E+03 0.181E+01   -.201E+00 -.117E+03 -.178E+01   -.223E-01 0.461E+00 0.297E+00   -.600E-05 -.131E-03 0.800E-04
   0.124E-01 -.101E+03 -.943E+01   -.325E-01 0.102E+03 0.943E+01   0.715E-02 -.477E+00 -.300E+00   0.687E-05 -.159E-03 0.721E-05
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   0.280E+01 0.640E+01 -.107E+02   -.268E+01 -.106E+02 0.133E+02   -.208E+00 0.452E+01 -.291E+01   -.118E-03 0.178E-03 -.192E-03
   -.391E+02 -.253E+02 0.264E+01   0.409E+02 0.276E+02 -.269E+01   -.185E+01 -.235E+01 0.591E-01   0.103E-03 0.221E-03 -.498E-03
   -.346E+02 -.859E+01 0.565E+01   0.361E+02 0.608E+01 -.586E+01   -.148E+01 0.259E+01 0.214E+00   0.589E-04 -.785E-04 -.543E-03
   0.822E+02 -.101E+03 -.122E+02   -.975E+02 0.103E+03 0.195E+01   0.152E+02 -.153E+01 0.932E+01   -.605E-04 0.631E-03 -.192E-02
   0.730E+02 -.857E+02 -.181E+01   -.852E+02 0.864E+02 0.140E+02   0.124E+02 -.608E+00 -.116E+02   -.188E-02 0.451E-03 -.816E-03
   -.156E+02 -.110E+03 -.132E+03   0.165E+02 0.113E+03 0.134E+03   -.557E+00 -.229E+01 -.220E+01   -.187E-03 0.309E-02 0.725E-03
   0.328E+01 -.391E+02 -.124E+03   -.282E+01 0.359E+02 0.126E+03   -.207E+00 0.220E+01 -.215E+01   -.474E-03 -.224E-02 0.221E-03
   0.362E+01 -.100E+03 0.122E+03   -.328E+01 0.103E+03 -.124E+03   -.741E-01 -.241E+01 0.229E+01   -.664E-03 -.106E-02 0.281E-03
   0.223E+02 -.319E+02 0.130E+03   -.223E+02 0.288E+02 -.132E+03   0.301E+00 0.236E+01 0.218E+01   -.365E-03 0.160E-02 0.524E-03
 -----------------------------------------------------------------------------------------------
   0.466E+03 -.871E+00 0.463E+01   0.476E-12 0.259E-11 -.256E-12   -.466E+03 0.107E+01 -.456E+01   -.196E-02 -.252E-01 -.574E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.006959     -0.012055      0.053883
      0.00000     12.39458      3.05075        -0.006331      0.031345     -0.060612
      1.93346     10.46111      5.78509        -0.004666     -0.020714     -0.042189
      1.93346     12.39458      1.68358        -0.005365      0.024778      0.037756
     -0.02222     18.21543      4.49276        -0.022073      0.014834     -0.315923
     -0.02167      4.65393      2.97763        -0.048640      0.187402      0.297895
      1.91813     18.19826      5.74332        -0.028025     -0.013565      0.420115
      1.91733      4.66108      1.72629        -0.016780      0.036252     -0.437930
     -0.02222      6.55142      4.42985        -0.023067      0.019478     -0.268489
     -0.02314     16.31577      3.04327        -0.023645     -0.080340      0.237568
      1.90838      6.56596      5.76156        -0.014227     -0.058125      0.312084
      1.90665     16.29396      1.70715        -0.008616      0.041637     -0.306665
      0.00000     14.32804      4.41792        -0.017900      0.355142     -0.021632
      0.00000      8.52765      3.05075        -0.014974     -0.303071      0.008613
      1.93346     14.32804      5.78509        -0.020748      0.251310      0.016740
      1.93346      8.52765      1.68358        -0.015940     -0.237214     -0.019984
      0.00000     10.46111      9.88659        -0.006517     -0.020442      0.046155
      0.00000     12.39458      8.51942        -0.006343      0.023004     -0.045486
      1.93346     10.46111     11.25376        -0.007189     -0.025072     -0.038784
      1.93346     12.39458      7.15225        -0.005957      0.022424      0.038241
     -0.02614     18.20447      9.94300        -0.032970      0.097850     -0.369516
     -0.02317      4.65399      8.46356        -0.037153     -0.065737      0.391638
      1.90907     18.20239     11.20671        -0.052504      0.068819      0.386933
      1.91144      4.65364      7.20089        -0.038822     -0.035414     -0.413890
     -0.02147      6.56182      9.90378        -0.031700     -0.030284     -0.280859
     -0.02364     16.29633      8.50419        -0.021782      0.004181      0.266405
      1.91109      6.56449     11.23150        -0.017332     -0.041423      0.303575
      1.91203     16.28556      7.17879        -0.026966      0.054244     -0.314113
      0.00000     14.32804      9.88659        -0.019722      0.276042     -0.003184
      0.00000      8.52765      8.51942        -0.016267     -0.265778      0.012541
      1.93346     14.32804     11.25376        -0.019415      0.256984      0.015443
      1.93346      8.52765      7.15225        -0.028726     -0.257441     -0.018908
      0.00000     10.46111     15.35526        -0.005740     -0.022071      0.055862
      0.00000     12.39458     13.98809        -0.006357      0.025099     -0.049496
      1.93346     10.46111      0.31642        -0.005995     -0.010676     -0.042430
      1.93346     12.39458     12.62092        -0.007995      0.021226      0.048427
     -0.02331     18.20401     15.40596        -0.052414      0.119882     -0.401430
     -0.02225      4.65282     13.93564        -0.060277     -0.086111      0.395770
      1.91011     18.20309      0.26446        -0.041497      0.069490      0.406589
      1.91066      4.65280     12.67073        -0.023182     -0.050383     -0.397186
     -0.02275      6.56326     15.37170        -0.018817     -0.022568     -0.277623
     -0.02309     16.29313     13.96898        -0.024546      0.024827      0.279469
      1.91330      6.57364      0.28686        -0.021985     -0.090630      0.328077
      1.90992     16.28983     12.64228        -0.012748      0.039022     -0.300224
      0.00000     14.32804     15.35526        -0.018257      0.265095     -0.000776
      0.00000      8.52765     13.98809        -0.018299     -0.257193     -0.008578
      1.93346     14.32804      0.31642        -0.036180      0.289520      0.024836
      1.93346      8.52765     12.62092        -0.018489     -0.266983     -0.006213
      3.86693     10.46111      4.41792        -0.006540     -0.008599      0.039470
      3.86693     12.39458      3.05075        -0.006576      0.021577     -0.040755
      5.80039     10.46111      5.78509        -0.007863     -0.020431     -0.045006
      5.80039     12.39458      1.68358        -0.008133      0.024772      0.040501
      3.84362     18.20137      4.46771        -0.056864      0.104023     -0.445048
      3.84304      4.65848      3.00215        -0.042190     -0.078823      0.407394
      5.77100     18.20263      5.73980        -0.096148      0.081999      0.468452
      5.76954      4.66343      1.72523        -0.035086      0.070423     -0.339873
      3.84410      6.56909      4.44094        -0.020610     -0.069842     -0.300054
      3.84462     16.29021      3.02733        -0.011448      0.054801      0.301802
      5.78109      6.56488      5.76007        -0.032610     -0.049033      0.314317
      5.78257     16.29464      1.70647        -0.039878      0.034766     -0.310475
      3.86693     14.32804      4.41792        -0.016515      0.282714     -0.016987
      3.86693      8.52765      3.05075        -0.018373     -0.250851      0.000003
      5.80039     14.32804      5.78509        -0.014228      0.262186      0.014096
      5.80039      8.52765      1.68358        -0.019150     -0.244480     -0.012547
      3.86693     10.46111      9.88659        -0.006346     -0.018615      0.042101
      3.86693     12.39458      8.51942        -0.006938      0.019670     -0.041753
      5.80039     10.46111     11.25376        -0.005666     -0.025951     -0.039581
      5.80039     12.39458      7.15225        -0.007371      0.023628      0.043154
      3.84021     18.20277      9.93709        -0.042358      0.131435     -0.389504
      3.84299      4.65443      8.46802        -0.025530     -0.105888      0.411770
      5.77249     18.20240     11.20516        -0.068313      0.078939      0.395306
      5.77509      4.65307      7.20001        -0.035367     -0.034259     -0.390567
      3.84517      6.56543      9.90580        -0.028615     -0.054059     -0.288874
      3.84378     16.28829      8.50413        -0.022668      0.051129      0.267432
      5.77921      6.56414     11.23118        -0.026984     -0.038101      0.300926
      5.77707     16.28842      7.17766        -0.035618      0.056097     -0.312715
      3.86693     14.32804      9.88659        -0.014936      0.243766      0.017837
      3.86693      8.52765      8.51942        -0.016498     -0.265721      0.004533
      5.80039     14.32804     11.25376        -0.015833      0.256641      0.016346
      5.80039      8.52765      7.15225        -0.004460     -0.267971     -0.020810
      3.86693     10.46111     15.35526        -0.007175     -0.020335      0.055104
      3.86693     12.39458     13.98809        -0.006460      0.020268     -0.046149
      5.80039     10.46111      0.31642        -0.006980     -0.011667     -0.047563
      5.80039     12.39458     12.62092        -0.005592      0.022472      0.049452
      3.84322     18.20279     15.40316        -0.060099      0.131047     -0.412120
      3.84432      4.65323     13.93612        -0.049058     -0.101681      0.408252
      5.77498     18.20359      0.26267        -0.037337      0.075279      0.411431
      5.77645      4.65253     12.67002        -0.015204     -0.056261     -0.387935
      3.84490      6.56889     15.36633        -0.035645     -0.053279     -0.263351
      3.84379     16.28945     13.96780        -0.025406      0.045255      0.281197
      5.77426      6.57258      0.28676        -0.021959     -0.073640      0.304263
      5.77734     16.29017     12.64242        -0.021914      0.040562     -0.302496
      3.86693     14.32804     15.35526        -0.016862      0.269715      0.013409
      3.86693      8.52765     13.98809        -0.015066     -0.222402     -0.041308
      5.80039     14.32804      0.31642         0.002143      0.291881      0.022370
      5.80039      8.52765     12.62092        -0.014283     -0.268537     -0.007045
      6.91260     24.98769      8.66573         0.045612     -0.025909      0.101832
     -0.05997      3.02196      3.46890        -1.083703     -0.562676     -0.769097
      1.88637      3.03709      1.17836        -0.260472      0.157100      0.237209
     -0.06097      3.02061      8.99428         0.300138      0.558448      0.105460
      1.87421      3.02687      6.65673        -0.012909      0.365435      0.082690
     -0.05982      3.01993     14.47191         0.555805      0.753235      0.245902
      1.87456      3.02401     12.13300         0.062688      0.412180      0.022195
      3.80729      3.02473      3.53930         0.576581      0.787349      0.230353
      5.73051      3.02866      1.20321         0.231803      0.382932     -0.026532
      3.81064      3.02183      9.00751         0.611821      0.814906      0.266063
      5.73786      3.02113      6.66759         0.164135      0.465508     -0.008023
      3.81038      3.02137     14.47865         0.675065      0.856197      0.288689
      5.73900      3.02141     12.13622         0.154207      0.466807     -0.023244
     -0.05226     19.86081      4.01405        -0.187387     -0.117233      0.177739
      1.89010     19.81799      6.29669        -0.486501      0.015607     -0.383536
     -0.05484     19.83977      9.41639         0.354324     -0.624192     -0.150065
      1.87287     19.82852     11.75129        -0.044523     -0.352517     -0.100776
     -0.05517     19.83919     14.87283         0.533411     -0.758011     -0.229011
      1.87066     19.83150      0.80745         0.054734     -0.428080     -0.037760
      3.80773     19.83534      3.92863         0.580034     -0.819926     -0.244885
      5.71020     19.83482      6.28618         0.477759     -0.681718      0.127756
      3.81468     19.83677      9.40050         0.578772     -0.812702     -0.238121
      5.73005     19.83216     11.74632         0.181462     -0.506970      0.014671
      3.81193     19.83720     14.86516         0.663574     -0.867149     -0.280711
      5.73610     19.83330      0.80255         0.165515     -0.497272      0.014525
      6.92496      2.58044      2.92377         1.136262      0.650406      1.020252
      1.15908      2.57357      1.67058         0.338274      0.206660     -0.426372
      6.94298      2.57404      8.52545        -0.210772     -0.157198      0.081794
      1.14487      2.56855      7.13329         0.092211      0.034278     -0.267696
      6.94453      2.57248     14.01873        -0.462479     -0.309725     -0.070351
      1.14050      2.56898     12.60036         0.018307     -0.012352     -0.223267
      3.07950      2.57219      3.09005        -0.477718     -0.308449     -0.069914
      4.99217      2.58427      1.66677        -0.131788     -0.095478     -0.151895
      3.07906      2.56844      8.56787        -0.520312     -0.344581     -0.090463
      5.00075      2.57214      7.13074        -0.073634     -0.070006     -0.171097
      3.07844      2.57117     14.03944        -0.578921     -0.379310     -0.126941
      5.00275      2.57095     12.59941        -0.066217     -0.066137     -0.173386
      6.94952     20.30730      4.51304         0.277321     -0.186033     -0.405711
      1.16174     20.28980      5.79726         0.562161     -0.364733      0.580959
      6.95010     20.29399      9.87523        -0.265158      0.177777     -0.045325
      1.14635     20.28990     11.27076         0.126361     -0.062509      0.289851
      6.94672     20.28991     15.31989        -0.440632      0.282595      0.049955
      1.14039     20.28697      0.33364         0.026401      0.000018      0.222476
      3.08125     20.29101      4.37610        -0.484551      0.306777      0.077029
      4.98461     20.27856      5.81518        -0.343944      0.217645      0.005738
      3.07996     20.29409      9.83281        -0.484831      0.314130      0.059655
      4.99864     20.28433     11.27768        -0.086101      0.067280      0.162465
      3.07849     20.28829     15.30114        -0.571777      0.366797      0.118928
      5.00201     20.28604      0.33853        -0.072556      0.062971      0.166646
      6.42688     27.08477     10.48866        -0.035639     -0.421472      0.250807
      5.83606     26.23101     11.94059        -0.215007     -0.024388      0.189798
      7.55087     26.09469     11.46528        -0.064640      0.080920      0.121328
      7.37751     23.62865     11.38651        -0.124231     -0.080230      0.091652
      5.65746     23.69714     11.85611        -0.184356      0.042015      0.145976
      6.13251     22.87530     10.34185         0.022499      0.423426      0.302494
      6.24303     27.19046      7.13148        -0.136795     -0.343835     -0.279272
      6.94755     26.25758      5.78251         0.005207      0.067662     -0.140963
      5.18720     26.53387      5.85434        -0.274572     -0.006577     -0.149589
      5.00441     23.86413      5.77764        -0.280704      0.052345     -0.151212
      6.78792     23.89198      5.72091        -0.091648     -0.065724     -0.082999
      5.94592     22.99229      7.01721        -0.089656      0.369737     -0.257875
      0.08723     26.18355      8.63817        -0.015769     -0.066652      0.003033
      7.63828     23.67628      8.56360         0.010447      0.078133      0.005418
      6.19453     24.98689     10.26996         0.039102      0.191302     -0.929719
      5.92787     25.09800      7.23316         0.262930      0.091234      0.566339
      6.50720     26.14213     11.07971         0.329500      0.743992     -0.131165
      6.33860     23.75620     10.99814         0.258902     -0.977159     -0.038161
      6.07228     26.31677      6.46034         0.262094      0.596367      0.285365
      5.90456     23.91887      6.39835         0.277190     -0.764479      0.091193
 -----------------------------------------------------------------------------------
    total drift:                               -0.031501      0.174615      0.070517


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -892.9928442887 eV

  energy  without entropy=     -893.0369986925  energy(sigma->0) =     -893.00756242
 
 d Force = 0.1532478E+00[ 0.916E-03, 0.306E+00]  d Energy = 0.1525789E+00 0.669E-03
 d Force =-0.2268866E+03[-0.229E+03,-0.225E+03]  d Ewald  =-0.2268938E+03 0.722E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1112395E+00  (-0.3831753E+01)
 number of electron     596.0000036 magnetization 
 augmentation part       -4.9548433 magnetization 

  free energy =  -0.893104074396E+03  energy without entropy=  -0.893148553267E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1156231E+00  (-0.1272109E+00)
 number of electron     596.0000037 magnetization 
 augmentation part       -4.9770945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  0.7885

  free energy =  -0.893219697488E+03  energy without entropy=  -0.893264056967E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.5601124E-02  (-0.2910468E-02)
 number of electron     596.0000036 magnetization 
 augmentation part       -4.9795145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9423
  0.9423  0.9423

  free energy =  -0.893214096364E+03  energy without entropy=  -0.893259009446E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   4)  ---------------------------------------



 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.5676740E-03  (-0.3937718E-02)
 number of electron     596.0000037 magnetization 
 augmentation part       -4.9787980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1059
  1.8905  1.0618  0.3654

  free energy =  -0.893214664038E+03  energy without entropy=  -0.893260895764E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.3809653E-02  (-0.1760255E-02)
 number of electron     596.0000037 magnetization 
 augmentation part       -4.9800341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1270
  2.0486  1.0415  1.0415  0.3761

  free energy =  -0.893210854385E+03  energy without entropy=  -0.893256273309E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.8987362E-03  (-0.4499758E-03)
 number of electron     596.0000036 magnetization 
 augmentation part       -4.9779987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9673
  2.0962  0.9983  0.9983  0.3719  0.3719

  free energy =  -0.893211753121E+03  energy without entropy=  -0.893255453640E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1317933E-03  (-0.4146654E-04)
 number of electron     596.0000037 magnetization 
 augmentation part       -4.9770994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9616
  2.1792  1.0247  1.0247  0.7333  0.4038  0.4038

  free energy =  -0.893211621328E+03  energy without entropy=  -0.893256461668E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.4766021E-05  (-0.1782627E-04)
 number of electron     596.0000037 magnetization 
 augmentation part       -4.9768094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0708
  2.2986  1.3853  1.3853  0.8263  0.8263  0.3867  0.3867

  free energy =  -0.893211626094E+03  energy without entropy=  -0.893256341000E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1494243E-04  (-0.5665593E-05)
 number of electron     596.0000037 magnetization 
 augmentation part       -4.9776732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0911
  2.4414  1.4111  1.4111  1.0037  1.0037  0.6765  0.3906  0.3906

  free energy =  -0.893211641036E+03  energy without entropy=  -0.893256265007E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1441607E-04  (-0.2682323E-05)
 number of electron     596.0000037 magnetization 
 augmentation part       -4.9773609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0798
  2.4367  1.1668  1.1668  1.4389  1.3032  0.7148  0.7148  0.3882  0.3882

  free energy =  -0.893211655452E+03  energy without entropy=  -0.893256220945E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(  11)  ---------------------------------------



 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1142292E-04  (-0.9045159E-06)
 number of electron     596.0000037 magnetization 
 augmentation part       -4.9772075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0804
  2.3911  1.2828  1.2828  1.3592  1.3592  0.8039  0.8039  0.7432  0.3889  0.3889

  free energy =  -0.893211666875E+03  energy without entropy=  -0.893256262108E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.9893425E-05  (-0.2420050E-06)
 number of electron     596.0000037 magnetization 
 augmentation part       -4.9772075 magnetization 

  free energy =  -0.893211676769E+03  energy without entropy=  -0.893256289284E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6146       2 -87.6141       3 -87.6062       4 -87.6053       5 -87.6363
       6 -87.6105       7 -87.6005       8 -87.6073       9 -87.4959      10 -87.5059
      11 -87.4884      12 -87.4899      13 -87.6170      14 -87.6151      15 -87.6021
      16 -87.6044      17 -87.6064      18 -87.6063      19 -87.6050      20 -87.6032
      21 -87.6236      22 -87.6265      23 -87.6136      24 -87.6211      25 -87.4909
      26 -87.4877      27 -87.4916      28 -87.4792      29 -87.6048      30 -87.6073
      31 -87.6027      32 -87.6077      33 -87.6070      34 -87.6053      35 -87.6036
      36 -87.6049      37 -87.6301      38 -87.6376      39 -87.6234      40 -87.6314
      41 -87.4917      42 -87.4872      43 -87.4841      44 -87.4843      45 -87.6045
      46 -87.6055      47 -87.6087      48 -87.6054      49 -87.6068      50 -87.6059
      51 -87.6072      52 -87.6064      53 -87.6269      54 -87.6344      55 -87.6316
      56 -87.6379      57 -87.4846      58 -87.4818      59 -87.4884      60 -87.4870
      61 -87.6055      62 -87.6068      63 -87.6048      64 -87.6098      65 -87.6075
      66 -87.6057      67 -87.6050      68 -87.6045      69 -87.6259      70 -87.6312
      71 -87.6198      72 -87.6279      73 -87.4885      74 -87.4787      75 -87.4918
      76 -87.4856      77 -87.6011      78 -87.6106      79 -87.6022      80 -87.6090
      81 -87.6077      82 -87.6087      83 -87.6059      84 -87.6047      85 -87.6332
      86 -87.6395      87 -87.6233      88 -87.6345      89 -87.4832      90 -87.4848
      91 -87.4908      92 -87.4848      93 -87.6107      94 -87.6017      95 -87.6078
      96 -87.6053      97 -86.7182      98 -74.4856      99 -74.4689     100 -74.4965
     101 -74.4796     102 -74.5098     103 -74.4895     104 -74.5077     105 -74.5668
     106 -74.5018     107 -74.4956     108 -74.5140     109 -74.4962     110 -74.5067
     111 -74.4432     112 -74.4841     113 -74.4552     114 -74.4987     115 -74.4781
     116 -74.4928     117 -74.5063     118 -74.4871     119 -74.4726     120 -74.5037
     121 -74.4795     122 -38.1471     123 -38.4373     124 -38.5828     125 -38.5035
     126 -38.6519     127 -38.5319     128 -38.6667     129 -38.6163     130 -38.6603
     131 -38.5486     132 -38.6822     133 -38.5529     134 -38.4418     135 -38.3274
     136 -38.5840     137 -38.4625     138 -38.6350     139 -38.5143     140 -38.6549
     141 -38.6099     142 -38.6309     143 -38.5247     144 -38.6726     145 -38.5375
     146 -35.2238     147 -35.2289     148 -34.9657     149 -34.9698     150 -35.2276
     151 -35.3133     152 -35.2503     153 -35.0007     154 -35.1585     155 -35.1680
     156 -34.9684     157 -35.1965     158 -33.8345     159 -33.8147     160 -66.3977
     161 -66.3565     162 -52.5148     163 -52.5710     164 -52.4977     165 -52.4950
 
 
 
 E-fermi :   1.6138     XC(G=0):  -6.8656     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0577      2.00000
      2     -19.0425      2.00000
      3     -19.0392      2.00000
      4     -19.0355      2.00000
      5     -19.0257      2.00000
      6     -19.0110      2.00000
      7     -18.8069      2.00000
      8     -18.7908      2.00000
      9     -18.7829      2.00000
     10     -18.7695      2.00000
     11     -18.7634      2.00000
     12     -18.7558      2.00000
     13     -18.7484      2.00000
     14     -18.7386      2.00000
     15     -18.7310      2.00000
     16     -18.7152      2.00000
     17     -18.7122      2.00000
     18     -18.7119      2.00000
     19     -18.5694      2.00000
     20     -18.5531      2.00000
     21     -18.5472      2.00000
     22     -18.5264      2.00000
     23     -18.4899      2.00000
     24     -18.4640      2.00000
     25     -16.0228      2.00000
     26     -15.7803      2.00000
     27     -10.9059      2.00000
     28     -10.8302      2.00000
     29     -10.1663      2.00000
     30      -9.7889      2.00000
     31      -9.6983      2.00000
     32      -9.6965      2.00000
     33      -9.3478      2.00000
     34      -9.3433      2.00000
     35      -9.2893      2.00000
     36      -9.0209      2.00000
     37      -8.9067      2.00000
     38      -8.9028      2.00000
     39      -8.6501      2.00000
     40      -8.4264      2.00000
     41      -8.4093      2.00000
     42      -8.4022      2.00000
     43      -8.3210      2.00000
     44      -8.3205      2.00000
     45      -8.1735      2.00000
     46      -8.1700      2.00000
     47      -8.1254      2.00000
     48      -8.1207      2.00000
     49      -7.9861      2.00000
     50      -7.9815      2.00000
     51      -7.9795      2.00000
     52      -7.9787      2.00000
     53      -7.9655      2.00000
     54      -7.9634      2.00000
     55      -7.9532      2.00000
     56      -7.9307      2.00000
     57      -7.9271      2.00000
     58      -7.8699      2.00000
     59      -7.8591      2.00000
     60      -7.7207      2.00000
     61      -7.7043      2.00000
     62      -7.7004      2.00000
     63      -7.6975      2.00000
     64      -7.5421      2.00000
     65      -7.5225      2.00000
     66      -7.4479      2.00000
     67      -7.4255      2.00000
     68      -7.4192      2.00000
     69      -7.4139      2.00000
     70      -7.3206      2.00000
     71      -7.1135      2.00000
     72      -7.0905      2.00000
     73      -7.0489      2.00000
     74      -7.0250      2.00000
     75      -7.0196      2.00000
     76      -7.0148      2.00000
     77      -6.7383      2.00000
     78      -6.6833      2.00000
     79      -6.6738      2.00000
     80      -6.6116      2.00000
     81      -6.5991      2.00000
     82      -6.5817      2.00000
     83      -6.5789      2.00000
     84      -6.5553      2.00000
     85      -6.5350      2.00000
     86      -6.5048      2.00000
     87      -6.4940      2.00000
     88      -6.4772      2.00000
     89      -6.4692      2.00000
     90      -6.4667      2.00000
     91      -6.3460      2.00000
     92      -6.0211      2.00000
     93      -5.8938      2.00000
     94      -5.8804      2.00000
     95      -5.8536      2.00000
     96      -5.8496      2.00000
     97      -5.8428      2.00000
     98      -5.8390      2.00000
     99      -5.7248      2.00000
    100      -5.7160      2.00000
    101      -5.6495      2.00000
    102      -5.6415      2.00000
    103      -5.4567      2.00000
    104      -5.4519      2.00000
    105      -5.4399      2.00000
    106      -5.2638      2.00000
    107      -5.2598      2.00000
    108      -5.2580      2.00000
    109      -5.2544      2.00000
    110      -5.1772      2.00000
    111      -5.1687      2.00000
    112      -5.0618      2.00000
    113      -5.0617      2.00000
    114      -5.0605      2.00000
    115      -5.0604      2.00000
    116      -5.0449      2.00000
    117      -4.9446      2.00000
    118      -4.9409      2.00000
    119      -4.9334      2.00000
    120      -4.9267      2.00000
    121      -4.8987      2.00000
    122      -4.8933      2.00000
    123      -4.8902      2.00000
    124      -4.8821      2.00000
    125      -4.8413      2.00000
    126      -4.8404      2.00000
    127      -4.7600      2.00000
    128      -4.7564      2.00000
    129      -4.7433      2.00000
    130      -4.7123      2.00000
    131      -4.7046      2.00000
    132      -4.6868      2.00000
    133      -4.5246      2.00000
    134      -4.4101      2.00000
    135      -4.3851      2.00000
    136      -4.3791      2.00000
    137      -4.3280      2.00000
    138      -4.1502      2.00000
    139      -4.1456      2.00000
    140      -4.0524      2.00000
    141      -4.0513      2.00000
    142      -3.9686      2.00000
    143      -3.9654      2.00000
    144      -3.9334      2.00000
    145      -3.6814      2.00000
    146      -3.6784      2.00000
    147      -3.4032      2.00000
    148      -3.3970      2.00000
    149      -3.3327      2.00000
    150      -3.2442      2.00000
    151      -3.2301      2.00000
    152      -3.1651      2.00000
    153      -3.0988      2.00000
    154      -3.0954      2.00000
    155      -2.9831      2.00000
    156      -2.9091      2.00000
    157      -2.8070      2.00000
    158      -2.8001      2.00000
    159      -2.7980      2.00000
    160      -2.7928      2.00000
    161      -2.7922      2.00000
    162      -2.7517      2.00000
    163      -2.7478      2.00000
    164      -2.7454      2.00000
    165      -2.7435      2.00000
    166      -2.5166      2.00000
    167      -2.5138      2.00000
    168      -2.5100      2.00000
    169      -2.4892      2.00000
    170      -2.4871      2.00000
    171      -2.3714      2.00000
    172      -2.3674      2.00000
    173      -2.3580      2.00000
    174      -2.3501      2.00000
    175      -2.3279      2.00000
    176      -2.2998      2.00000
    177      -2.2973      2.00000
    178      -2.2096      2.00000
    179      -2.2061      2.00000
    180      -2.1900      2.00000
    181      -2.0692      2.00000
    182      -2.0679      2.00000
    183      -2.0673      2.00000
    184      -2.0628      2.00000
    185      -2.0604      2.00000
    186      -2.0590      2.00000
    187      -2.0250      2.00000
    188      -2.0181      2.00000
    189      -2.0051      2.00000
    190      -1.9638      2.00000
    191      -1.9583      2.00000
    192      -1.9379      2.00000
    193      -1.9318      2.00000
    194      -1.9275      2.00000
    195      -1.9148      2.00000
    196      -1.9132      2.00000
    197      -1.9058      2.00000
    198      -1.9013      2.00000
    199      -1.8957      2.00000
    200      -1.8846      2.00000
    201      -1.8740      2.00000
    202      -1.8075      2.00000
    203      -1.8001      2.00000
    204      -1.7726      2.00000
    205      -1.7677      2.00000
    206      -1.7658      2.00000
    207      -1.7633      2.00000
    208      -1.7304      2.00000
    209      -1.7258      2.00000
    210      -1.7213      2.00000
    211      -1.7151      2.00000
    212      -1.7107      2.00000
    213      -1.7054      2.00000
    214      -1.6622      2.00000
    215      -1.6538      2.00000
    216      -1.6315      2.00000
    217      -1.6059      2.00000
    218      -1.5806      2.00000
    219      -1.5083      2.00000
    220      -1.3768      2.00000
    221      -1.3693      2.00000
    222      -1.2055      2.00000
    223      -1.2043      2.00000
    224      -1.1776      2.00000
    225      -1.1770      2.00000
    226      -1.1584      2.00000
    227      -1.1223      2.00000
    228      -1.1085      2.00000
    229      -1.0717      2.00000
    230      -1.0672      2.00000
    231      -1.0646      2.00000
    232      -1.0630      2.00000
    233      -1.0005      2.00000
    234      -0.9993      2.00000
    235      -0.9571      2.00000
    236      -0.9538      2.00000
    237      -0.8869      2.00000
    238      -0.7893      2.00000
    239      -0.7843      2.00000
    240      -0.7556      2.00000
    241      -0.7537      2.00000
    242      -0.7525      2.00000
    243      -0.7508      2.00000
    244      -0.7464      2.00000
    245      -0.7449      2.00000
    246      -0.7224      2.00000
    247      -0.4635      2.00000
    248      -0.4597      2.00000
    249      -0.3728      2.00000
    250      -0.3663      2.00000
    251      -0.3642      2.00000
    252      -0.3628      2.00000
    253      -0.3615      2.00000
    254      -0.3597      2.00000
    255      -0.3582      2.00000
    256      -0.2909      2.00000
    257      -0.2890      2.00000
    258      -0.2746      2.00000
    259      -0.2714      2.00000
    260      -0.1229      2.00000
    261      -0.0917      2.00000
    262      -0.0891      2.00000
    263      -0.0844      2.00000
    264      -0.0794      2.00000
    265      -0.0746      2.00000
    266      -0.0738      2.00000
    267      -0.0560      2.00000
    268      -0.0485      2.00000
    269       0.1673      2.00000
    270       0.1706      2.00000
    271       0.1737      2.00000
    272       0.1754      2.00000
    273       0.1970      2.00000
    274       0.2872      2.00000
    275       0.2885      2.00000
    276       0.3905      2.00000
    277       0.3922      2.00000
    278       0.3998      2.00000
    279       0.4001      2.00000
    280       0.4754      2.00000
    281       0.4759      2.00000
    282       0.5886      2.00000
    283       0.6728      2.00000
    284       0.7781      2.00000
    285       0.7814      2.00000
    286       0.8072      2.00000
    287       0.8440      2.00000
    288       0.8449      2.00000
    289       0.8957      2.00000
    290       0.9010      2.00001
    291       0.9058      2.00001
    292       0.9111      2.00001
    293       1.1991      2.01252
    294       1.2836      2.04145
    295       1.4059      2.05747
    296       1.4340      2.02241
    297       1.4502      1.98903
    298       1.4948      1.83547
    299       2.3647     -0.00000
    300       2.4204     -0.00000
    301       2.4270     -0.00000
    302       2.4317     -0.00000
    303       2.5688     -0.00000
    304       2.5788     -0.00000
    305       2.6518     -0.00000
    306       2.6790     -0.00000
    307       2.6797     -0.00000
    308       2.8932     -0.00000
    309       2.8981     -0.00000
    310       3.0744     -0.00000
    311       3.1125     -0.00000
    312       3.2374     -0.00000
    313       3.2401     -0.00000
    314       3.2753     -0.00000
    315       3.2767     -0.00000
    316       3.3733     -0.00000
    317       3.3746     -0.00000
    318       3.4415     -0.00000
    319       3.4436     -0.00000
    320       3.4637     -0.00000
    321       3.4772     -0.00000
    322       3.4950     -0.00000
    323       3.4977     -0.00000
    324       3.5025     -0.00000
    325       3.5032     -0.00000
    326       3.5518     -0.00000
    327       3.5800     -0.00000
    328       3.5830     -0.00000
    329       3.5877     -0.00000
    330       3.5908     -0.00000
    331       3.6396     -0.00000
    332       3.6403     -0.00000
    333       3.6866     -0.00000
    334       3.6903     -0.00000
    335       3.6955     -0.00000
    336       3.6964     -0.00000
    337       3.6978     -0.00000
    338       3.6992     -0.00000
    339       3.7814     -0.00000
    340       3.7855     -0.00000
    341       3.8298     -0.00000
    342       3.8340     -0.00000
    343       4.0580     -0.00000
    344       4.0859     -0.00000
    345       4.0902     -0.00000
    346       4.0976     -0.00000
    347       4.0989     -0.00000
    348       4.1011     -0.00000
    349       4.1086     -0.00000
    350       4.1907     -0.00000
    351       4.1931     -0.00000
    352       4.1941     -0.00000
    353       4.1984     -0.00000
    354       4.2388     -0.00000
    355       4.3903     -0.00000
    356       4.4348     -0.00000
    357       4.5652     -0.00000
    358       4.5665     -0.00000
    359       4.5686     -0.00000
    360       4.5697     -0.00000
    361       4.5772     -0.00000
    362       4.6789     -0.00000
    363       4.6845     -0.00000
    364       4.7147     -0.00000
    365       4.7243     -0.00000
    366       4.7270     -0.00000
    367       4.7968     -0.00000
    368       4.8020     -0.00000
    369       4.8583     -0.00000
    370       4.8637     -0.00000
    371       4.8767     -0.00000
    372       4.8784     -0.00000
    373       4.9587     -0.00000
    374       4.9607     -0.00000
    375       4.9806     -0.00000
    376       5.0129     -0.00000
    377       5.1033     -0.00000
    378       5.1120     -0.00000
    379       5.1134     -0.00000
    380       5.1179     -0.00000
    381       5.1296     -0.00000
    382       5.1325     -0.00000
    383       5.1692     -0.00000
    384       5.1702     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9954      2.00000
      2     -18.9714      2.00000
      3     -18.9671      2.00000
      4     -18.9647      2.00000
      5     -18.9594      2.00000
      6     -18.9539      2.00000
      7     -18.9474      2.00000
      8     -18.9416      2.00000
      9     -18.9348      2.00000
     10     -18.9191      2.00000
     11     -18.9018      2.00000
     12     -18.8965      2.00000
     13     -18.6266      2.00000
     14     -18.6219      2.00000
     15     -18.6161      2.00000
     16     -18.6117      2.00000
     17     -18.6090      2.00000
     18     -18.6052      2.00000
     19     -18.5989      2.00000
     20     -18.5916      2.00000
     21     -18.5881      2.00000
     22     -18.5691      2.00000
     23     -18.5146      2.00000
     24     -18.4791      2.00000
     25     -16.0227      2.00000
     26     -15.7803      2.00000
     27     -10.9058      2.00000
     28     -10.8302      2.00000
     29      -9.6380      2.00000
     30      -9.6358      2.00000
     31      -9.2700      2.00000
     32      -9.2652      2.00000
     33      -9.1954      2.00000
     34      -9.1932      2.00000
     35      -9.1928      2.00000
     36      -9.1913      2.00000
     37      -9.0208      2.00000
     38      -8.8551      2.00000
     39      -8.8510      2.00000
     40      -8.8502      2.00000
     41      -8.8449      2.00000
     42      -8.7924      2.00000
     43      -8.7868      2.00000
     44      -8.4418      2.00000
     45      -8.4391      2.00000
     46      -8.4349      2.00000
     47      -8.4303      2.00000
     48      -8.4212      2.00000
     49      -8.1922      2.00000
     50      -8.1810      2.00000
     51      -8.0068      2.00000
     52      -8.0039      2.00000
     53      -7.9977      2.00000
     54      -7.9874      2.00000
     55      -7.9126      2.00000
     56      -7.9123      2.00000
     57      -7.9088      2.00000
     58      -7.9059      2.00000
     59      -7.7570      2.00000
     60      -7.7541      2.00000
     61      -7.7456      2.00000
     62      -7.7383      2.00000
     63      -7.5432      2.00000
     64      -7.5282      2.00000
     65      -7.5146      2.00000
     66      -7.5142      2.00000
     67      -7.5117      2.00000
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     70      -7.5045      2.00000
     71      -7.5008      2.00000
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     73      -6.9222      2.00000
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     75      -6.8771      2.00000
     76      -6.8609      2.00000
     77      -6.8376      2.00000
     78      -6.8252      2.00000
     79      -6.7151      2.00000
     80      -6.7076      2.00000
     81      -6.6859      2.00000
     82      -6.6761      2.00000
     83      -6.6700      2.00000
     84      -6.6633      2.00000
     85      -6.6264      2.00000
     86      -6.5959      2.00000
     87      -6.5002      2.00000
     88      -6.4252      2.00000
     89      -6.4182      2.00000
     90      -6.2730      2.00000
     91      -6.2652      2.00000
     92      -5.8737      2.00000
     93      -5.8665      2.00000
     94      -5.7986      2.00000
     95      -5.7964      2.00000
     96      -5.7220      2.00000
     97      -5.7157      2.00000
     98      -5.7081      2.00000
     99      -5.6957      2.00000
    100      -5.6405      2.00000
    101      -5.6352      2.00000
    102      -5.6270      2.00000
    103      -5.6165      2.00000
    104      -5.3448      2.00000
    105      -5.3358      2.00000
    106      -5.3302      2.00000
    107      -5.3224      2.00000
    108      -5.1883      2.00000
    109      -5.1821      2.00000
    110      -5.0442      2.00000
    111      -4.8463      2.00000
    112      -4.8444      2.00000
    113      -4.8428      2.00000
    114      -4.8415      2.00000
    115      -4.8024      2.00000
    116      -4.8023      2.00000
    117      -4.7990      2.00000
    118      -4.7972      2.00000
    119      -4.6875      2.00000
    120      -4.5266      2.00000
    121      -4.4843      2.00000
    122      -4.4835      2.00000
    123      -4.4829      2.00000
    124      -4.4806      2.00000
    125      -4.4428      2.00000
    126      -4.4385      2.00000
    127      -4.4347      2.00000
    128      -4.4326      2.00000
    129      -4.4274      2.00000
    130      -4.4181      2.00000
    131      -4.4094      2.00000
    132      -4.3289      2.00000
    133      -4.1249      2.00000
    134      -4.1098      2.00000
    135      -4.1016      2.00000
    136      -4.0987      2.00000
    137      -3.8625      2.00000
    138      -3.8536      2.00000
    139      -3.8441      2.00000
    140      -3.8401      2.00000
    141      -3.8357      2.00000
    142      -3.8327      2.00000
    143      -3.4625      2.00000
    144      -3.4585      2.00000
    145      -3.4523      2.00000
    146      -3.4482      2.00000
    147      -3.4469      2.00000
    148      -3.4457      2.00000
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    150      -2.9778      2.00000
    151      -2.9678      2.00000
    152      -2.9382      2.00000
    153      -2.9361      2.00000
    154      -2.9345      2.00000
    155      -2.9340      2.00000
    156      -2.9300      2.00000
    157      -2.9205      2.00000
    158      -2.9072      2.00000
    159      -2.8908      2.00000
    160      -2.8892      2.00000
    161      -2.8862      2.00000
    162      -2.8857      2.00000
    163      -2.8070      2.00000
    164      -2.7868      2.00000
    165      -2.7857      2.00000
    166      -2.7791      2.00000
    167      -2.7787      2.00000
    168      -2.7100      2.00000
    169      -2.7029      2.00000
    170      -2.5534      2.00000
    171      -2.5523      2.00000
    172      -2.3460      2.00000
    173      -2.3425      2.00000
    174      -2.3422      2.00000
    175      -2.3406      2.00000
    176      -2.3385      2.00000
    177      -2.2370      2.00000
    178      -2.2349      2.00000
    179      -2.1989      2.00000
    180      -2.1846      2.00000
    181      -2.1741      2.00000
    182      -2.1403      2.00000
    183      -2.1344      2.00000
    184      -2.1310      2.00000
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    186      -2.0861      2.00000
    187      -2.0664      2.00000
    188      -2.0466      2.00000
    189      -2.0437      2.00000
    190      -2.0402      2.00000
    191      -2.0376      2.00000
    192      -1.9848      2.00000
    193      -1.9765      2.00000
    194      -1.9642      2.00000
    195      -1.9591      2.00000
    196      -1.9447      2.00000
    197      -1.9432      2.00000
    198      -1.9366      2.00000
    199      -1.9282      2.00000
    200      -1.9250      2.00000
    201      -1.9169      2.00000
    202      -1.9110      2.00000
    203      -1.9052      2.00000
    204      -1.8913      2.00000
    205      -1.8422      2.00000
    206      -1.8333      2.00000
    207      -1.8266      2.00000
    208      -1.8249      2.00000
    209      -1.8204      2.00000
    210      -1.8180      2.00000
    211      -1.7653      2.00000
    212      -1.7620      2.00000
    213      -1.7587      2.00000
    214      -1.7570      2.00000
    215      -1.7543      2.00000
    216      -1.7483      2.00000
    217      -1.7407      2.00000
    218      -1.7345      2.00000
    219      -1.7278      2.00000
    220      -1.7241      2.00000
    221      -1.6144      2.00000
    222      -1.6117      2.00000
    223      -1.5471      2.00000
    224      -1.5351      2.00000
    225      -1.5174      2.00000
    226      -1.5170      2.00000
    227      -1.5129      2.00000
    228      -1.5101      2.00000
    229      -1.5070      2.00000
    230      -1.3176      2.00000
    231      -1.3166      2.00000
    232      -1.3164      2.00000
    233      -1.3125      2.00000
    234      -1.2831      2.00000
    235      -1.2807      2.00000
    236      -1.1299      2.00000
    237      -1.1295      2.00000
    238      -1.1211      2.00000
    239      -0.9982      2.00000
    240      -0.9948      2.00000
    241      -0.9893      2.00000
    242      -0.9865      2.00000
    243      -0.9275      2.00000
    244      -0.9214      2.00000
    245      -0.9183      2.00000
    246      -0.9169      2.00000
    247      -0.8853      2.00000
    248      -0.8823      2.00000
    249      -0.8804      2.00000
    250      -0.8782      2.00000
    251      -0.7738      2.00000
    252      -0.7666      2.00000
    253      -0.5094      2.00000
    254      -0.5091      2.00000
    255      -0.5086      2.00000
    256      -0.5059      2.00000
    257      -0.4581      2.00000
    258      -0.4572      2.00000
    259      -0.4544      2.00000
    260      -0.4533      2.00000
    261      -0.3730      2.00000
    262      -0.3685      2.00000
    263      -0.3663      2.00000
    264      -0.3656      2.00000
    265      -0.3641      2.00000
    266      -0.3522      2.00000
    267      -0.2462      2.00000
    268      -0.2437      2.00000
    269      -0.0536      2.00000
    270      -0.0489      2.00000
    271      -0.0450      2.00000
    272      -0.0411      2.00000
    273       0.0353      2.00000
    274       0.0439      2.00000
    275       0.1416      2.00000
    276       0.1470      2.00000
    277       0.1494      2.00000
    278       0.1517      2.00000
    279       0.1959      2.00000
    280       0.1963      2.00000
    281       0.2019      2.00000
    282       0.2032      2.00000
    283       0.4175      2.00000
    284       0.4186      2.00000
    285       0.4205      2.00000
    286       0.4213      2.00000
    287       0.6501      2.00000
    288       0.6516      2.00000
    289       0.6702      2.00000
    290       0.6713      2.00000
    291       0.6718      2.00000
    292       0.6739      2.00000
    293       0.7949      2.00000
    294       0.7962      2.00000
    295       0.7970      2.00000
    296       0.7989      2.00000
    297       1.4113      2.05278
    298       1.4503      1.98884
    299       2.6466     -0.00000
    300       2.6544     -0.00000
    301       2.8970     -0.00000
    302       2.8997     -0.00000
    303       3.1822     -0.00000
    304       3.1882     -0.00000
    305       3.2964     -0.00000
    306       3.3045     -0.00000
    307       3.3288     -0.00000
    308       3.3381     -0.00000
    309       3.3426     -0.00000
    310       3.3445     -0.00000
    311       3.4921     -0.00000
    312       3.4936     -0.00000
    313       3.4954     -0.00000
    314       3.4959     -0.00000
    315       3.6475     -0.00000
    316       3.6525     -0.00000
    317       3.6536     -0.00000
    318       3.6541     -0.00000
    319       3.6597     -0.00000
    320       3.6605     -0.00000
    321       3.6661     -0.00000
    322       3.6672     -0.00000
    323       3.7403     -0.00000
    324       3.7421     -0.00000
    325       3.9597     -0.00000
    326       3.9679     -0.00000
    327       3.9740     -0.00000
    328       3.9759     -0.00000
    329       4.1761     -0.00000
    330       4.1782     -0.00000
    331       4.1794     -0.00000
    332       4.1834     -0.00000
    333       4.2832     -0.00000
    334       4.2866     -0.00000
    335       4.3424     -0.00000
    336       4.3484     -0.00000
    337       4.3808     -0.00000
    338       4.3927     -0.00000
    339       4.4525     -0.00000
    340       4.4543     -0.00000
    341       4.4889     -0.00000
    342       4.4899     -0.00000
    343       4.4952     -0.00000
    344       4.4962     -0.00000
    345       4.5705     -0.00000
    346       4.5731     -0.00000
    347       4.5738     -0.00000
    348       4.5772     -0.00000
    349       4.6596     -0.00000
    350       4.6638     -0.00000
    351       4.8164     -0.00000
    352       4.8175     -0.00000
    353       4.8190     -0.00000
    354       4.8213     -0.00000
    355       5.0439     -0.00000
    356       5.0442     -0.00000
    357       5.0449     -0.00000
    358       5.0473     -0.00000
    359       5.0507     -0.00000
    360       5.0531     -0.00000
    361       5.0558     -0.00000
    362       5.0604     -0.00000
    363       5.0895     -0.00000
    364       5.0945     -0.00000
    365       5.1295     -0.00000
    366       5.1323     -0.00000
    367       5.1360     -0.00000
    368       5.1367     -0.00000
    369       5.1428     -0.00000
    370       5.1496     -0.00000
    371       5.1519     -0.00000
    372       5.1554     -0.00000
    373       5.3247     -0.00000
    374       5.3282     -0.00000
    375       5.4378     -0.00000
    376       5.4396     -0.00000
    377       5.4406     -0.00000
    378       5.4434     -0.00000
    379       5.5495     -0.00000
    380       5.5508     -0.00000
    381       5.5531     -0.00000
    382       5.5552     -0.00000
    383       5.6998     -0.00000
    384       5.7031     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.927  26.410  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.410  36.855  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
 -0.000  -0.000   0.000   4.255  -0.000   0.000   7.933  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.932
 -0.000  -0.000   7.933   0.000  -0.000  14.799   0.000  -0.000
 -0.000  -0.000   0.000   7.933  -0.000   0.000  14.799  -0.000
  0.000   0.000  -0.000  -0.000   7.932  -0.000  -0.000  14.798
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.002  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.881   0.001  -0.002   0.000   0.000  -0.000  -0.000
  0.002   0.001   2.894  -0.002  -0.000  -0.648   0.000  -0.000
 -0.002  -0.002  -0.002   2.894   0.000   0.000  -0.647  -0.000
 -0.000   0.000  -0.000   0.000   2.935   0.000  -0.000  -0.653
 -0.001   0.000  -0.648   0.000   0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.647  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   19109.05745-26880.13126 17548.63968    60.21445    -1.96890   121.60335
  Hartree 26130.50681-19558.75444 25089.28457    40.06100    -9.32066    81.71550
  E(xc)   -2176.65933 -2170.48269 -2175.54448     0.06320    -0.01063     0.11287
  Local  -52702.70442 39167.14570-50184.64916   -98.56002    11.87025  -199.68857
  n-local  3010.38158  3007.83118  2945.99908     0.84614     0.50212     1.47243
  augment  -402.12917  -402.96741  -384.56440    -0.05988    -0.01856    -0.20301
  Kinetic  6790.60498  6511.42379  6900.36578    -2.64966    -0.73307    -4.99884
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       21.4089194    -63.5841228      1.8820664     -0.0847625      0.3205406      0.0137350
  in kB        9.4962768    -28.2037790      0.8348214     -0.0375978      0.1421810      0.0060924
  external PRESSURE =      -5.9575603 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.269E-03 0.271E+02 0.156E+01   0.470E-02 -.271E+02 -.157E+01   -.121E-01 -.594E-01 0.720E-01   0.107E-05 0.109E-03 -.121E-03
   -.474E-03 -.171E+02 0.172E+01   0.605E-02 0.170E+02 -.171E+01   -.125E-01 0.834E-01 -.741E-01   0.130E-05 -.217E-03 -.422E-04
   0.521E-01 0.271E+02 0.165E+01   -.414E-01 -.270E+02 -.158E+01   -.159E-01 -.651E-01 -.111E+00   0.222E-05 0.950E-04 -.102E-03
   0.646E-01 -.174E+02 0.618E+00   -.554E-01 0.173E+02 -.687E+00   -.151E-01 0.695E-01 0.106E+00   0.271E-05 -.263E-03 -.365E-04
   -.369E+01 -.948E+02 0.276E+02   0.317E+01 0.942E+02 -.230E+02   0.483E+00 0.643E+00 -.489E+01   0.539E-04 0.123E-02 -.630E-04
   -.358E+01 0.108E+03 -.485E+01   0.308E+01 -.108E+03 0.441E+00   0.454E+00 -.260E+00 0.468E+01   0.329E-04 -.116E-02 0.316E-04
   -.360E+01 -.887E+02 0.636E+01   0.296E+01 0.883E+02 -.106E+02   0.624E+00 0.380E+00 0.463E+01   0.115E-03 0.821E-03 -.121E-03
   -.373E+01 0.112E+03 0.112E+02   0.306E+01 -.112E+03 -.685E+01   0.654E+00 -.514E+00 -.472E+01   0.792E-04 -.152E-02 -.505E-04
   -.371E-01 0.115E+03 0.141E+01   -.126E-02 -.115E+03 -.142E+01   0.147E-01 0.492E+00 -.229E+00   0.125E-04 -.301E-03 0.173E-03
   -.264E-01 -.108E+03 0.826E+01   -.136E-01 0.108E+03 -.832E+01   0.213E-01 -.517E+00 0.277E+00   0.144E-04 0.509E-03 0.157E-03
   0.419E+00 0.112E+03 0.595E+01   -.413E+00 -.113E+03 -.593E+01   -.119E-01 0.444E+00 0.267E+00   0.293E-04 -.520E-03 0.225E-03
   0.567E+00 -.109E+03 0.488E+00   -.543E+00 0.109E+03 -.495E+00   -.230E-01 -.487E+00 -.276E+00   0.330E-04 0.574E-03 -.319E-06
   -.157E+00 -.596E+02 0.550E+01   0.165E+00 0.593E+02 -.511E+01   -.273E-01 0.612E+00 -.402E+00   0.791E-05 -.131E-03 0.850E-04
   -.137E+00 0.708E+02 0.215E+00   0.152E+00 -.705E+02 -.543E+00   -.306E-01 -.511E+00 0.324E+00   0.629E-05 0.303E-03 0.940E-05
   -.506E-01 -.575E+02 0.257E+01   0.506E-01 0.573E+02 -.283E+01   -.219E-01 0.459E+00 0.262E+00   0.755E-05 0.889E-05 0.114E-03
   -.679E-01 0.711E+02 0.169E+01   0.743E-01 -.708E+02 -.144E+01   -.235E-01 -.448E+00 -.254E+00   0.273E-05 0.366E-03 0.858E-05
   -.439E-02 0.271E+02 -.707E+00   0.841E-02 -.271E+02 0.659E+00   -.112E-01 -.630E-01 0.925E-01   0.844E-06 0.124E-03 0.120E-04
   -.471E-02 -.147E+02 0.394E+00   0.101E-01 0.147E+02 -.345E+00   -.124E-01 0.682E-01 -.909E-01   0.216E-05 0.672E-04 0.892E-05
   0.108E-01 0.271E+02 -.118E+01   -.983E-02 -.271E+02 0.124E+01   -.880E-02 -.617E-01 -.984E-01   0.273E-05 0.146E-03 0.968E-04
   0.329E-01 -.150E+02 0.122E+01   -.287E-01 0.149E+02 -.129E+01   -.108E-01 0.515E-01 0.104E+00   0.419E-05 0.235E-04 -.427E-04
   -.468E+01 -.805E+02 0.276E+01   0.412E+01 0.798E+02 0.168E+01   0.524E+00 0.692E+00 -.476E+01   0.806E-04 0.599E-03 -.488E-04
   -.390E+01 0.968E+02 -.780E+01   0.334E+01 -.961E+02 0.338E+01   0.524E+00 -.631E+00 0.474E+01   0.373E-04 -.147E-02 0.106E-03
   -.422E+01 -.874E+02 -.193E+02   0.360E+01 0.868E+02 0.149E+02   0.576E+00 0.531E+00 0.468E+01   0.113E-03 0.787E-03 -.345E-04
   -.347E+01 0.993E+02 0.129E+02   0.285E+01 -.987E+02 -.856E+01   0.583E+00 -.549E+00 -.470E+01   0.940E-04 -.138E-02 0.348E-03
   -.657E-01 0.110E+03 -.409E+01   0.375E-01 -.111E+03 0.406E+01   0.244E-03 0.438E+00 -.225E+00   0.126E-04 -.738E-03 -.112E-03
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   0.521E+02 -.129E+03 0.231E+02   -.579E+02 0.133E+03 -.267E+02   0.582E+01 -.399E+01 0.377E+01   -.111E-03 0.119E-02 -.130E-03
   0.550E+02 -.125E+03 -.156E+02   -.615E+02 0.129E+03 0.194E+02   0.610E+01 -.420E+01 -.375E+01   0.108E-03 0.450E-03 -.390E-03
   0.554E+02 -.116E+03 0.322E+02   -.617E+02 0.120E+03 -.360E+02   0.602E+01 -.403E+01 0.387E+01   -.974E-04 0.157E-03 -.260E-03
   0.562E+02 -.118E+03 -.252E+02   -.627E+02 0.123E+03 0.288E+02   0.617E+01 -.421E+01 -.362E+01   0.105E-03 -.516E-04 0.430E-04
   0.557E+02 -.115E+03 0.168E+02   -.616E+02 0.119E+03 -.204E+02   0.590E+01 -.400E+01 0.377E+01   -.199E-03 0.146E-03 0.150E-03
   0.551E+02 -.129E+03 -.271E+02   -.616E+02 0.133E+03 0.307E+02   0.620E+01 -.418E+01 -.369E+01   0.326E-05 0.100E-02 0.255E-03
   0.532E+02 -.129E+03 0.227E+02   -.592E+02 0.133E+03 -.263E+02   0.592E+01 -.401E+01 0.373E+01   -.235E-03 0.118E-02 -.108E-03
   0.406E+01 -.415E+02 0.776E+01   -.446E+01 0.456E+02 -.102E+02   0.363E+00 -.457E+01 0.273E+01   -.171E-03 0.935E-03 0.375E-03
   0.365E+02 -.134E+02 -.682E+02   -.401E+02 0.139E+02 0.727E+02   0.339E+01 -.499E+00 -.435E+01   -.202E-03 0.661E-03 0.781E-03
   -.597E+02 -.107E+02 -.442E+02   0.644E+02 0.106E+02 0.461E+02   -.487E+01 0.145E+00 -.182E+01   0.616E-04 0.601E-03 0.674E-03
   -.567E+02 -.217E+02 -.432E+02   0.612E+02 0.210E+02 0.451E+02   -.478E+01 0.655E+00 -.181E+01   0.342E-04 -.581E-03 0.644E-03
   0.393E+02 -.261E+02 -.673E+02   -.428E+02 0.258E+02 0.716E+02   0.341E+01 0.349E+00 -.431E+01   -.210E-03 -.553E-03 0.768E-03
   0.133E+02 0.301E+00 0.131E+02   -.143E+02 -.403E+01 -.158E+02   0.965E+00 0.419E+01 0.302E+01   -.187E-03 -.594E-03 0.317E-03
   -.627E+01 -.368E+02 -.135E+02   0.695E+01 0.407E+02 0.164E+02   -.819E+00 -.425E+01 -.312E+01   -.222E-03 0.578E-03 -.233E-03
   -.485E+02 -.759E+01 0.592E+02   0.525E+02 0.745E+01 -.625E+02   -.415E+01 0.190E+00 0.323E+01   -.182E-03 0.360E-03 -.390E-03
   0.501E+02 -.140E+02 0.521E+02   -.547E+02 0.151E+02 -.552E+02   0.447E+01 -.114E+01 0.306E+01   -.350E-04 0.440E-03 -.313E-03
   0.531E+02 -.239E+02 0.540E+02   -.578E+02 0.237E+02 -.571E+02   0.453E+01 0.304E+00 0.312E+01   -.142E-04 -.445E-03 -.444E-03
   -.460E+02 -.221E+02 0.599E+02   0.498E+02 0.219E+02 -.631E+02   -.409E+01 0.200E+00 0.317E+01   -.186E-03 -.434E-03 -.495E-03
   0.306E+01 0.633E+01 -.105E+02   -.295E+01 -.105E+02 0.131E+02   -.193E+00 0.452E+01 -.288E+01   -.203E-03 -.345E-03 -.391E-03
   -.390E+02 -.254E+02 0.258E+01   0.408E+02 0.276E+02 -.263E+01   -.183E+01 -.235E+01 0.525E-01   -.152E-03 0.423E-03 -.527E-04
   -.346E+02 -.855E+01 0.558E+01   0.360E+02 0.604E+01 -.578E+01   -.147E+01 0.259E+01 0.207E+00   -.125E-03 -.386E-03 -.113E-03
   0.800E+02 -.101E+03 -.121E+02   -.948E+02 0.103E+03 0.165E+01   0.147E+02 -.151E+01 0.950E+01   -.956E-03 -.117E-03 0.376E-03
   0.708E+02 -.857E+02 -.103E+01   -.826E+02 0.864E+02 0.131E+02   0.119E+02 -.576E+00 -.117E+02   -.126E-02 -.204E-03 -.620E-03
   -.150E+02 -.111E+03 -.133E+03   0.159E+02 0.114E+03 0.135E+03   -.505E+00 -.225E+01 -.211E+01   -.325E-03 0.282E-02 0.219E-02
   0.390E+01 -.387E+02 -.125E+03   -.343E+01 0.355E+02 0.127E+03   -.157E+00 0.213E+01 -.207E+01   -.441E-03 -.269E-02 0.215E-02
   0.448E+01 -.100E+03 0.123E+03   -.416E+01 0.103E+03 -.125E+03   -.412E-01 -.236E+01 0.220E+01   -.660E-03 0.908E-03 -.692E-03
   0.232E+02 -.320E+02 0.130E+03   -.232E+02 0.289E+02 -.133E+03   0.325E+00 0.231E+01 0.208E+01   -.559E-03 -.105E-02 -.117E-02
 -----------------------------------------------------------------------------------------------
   0.463E+03 -.507E+00 0.425E+01   0.359E-12 -.238E-11 0.114E-12   -.463E+03 0.734E+00 -.421E+01   -.624E-02 -.177E-01 0.148E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.007254     -0.011827      0.053246
      0.00000     12.39458      3.05075        -0.006510      0.030163     -0.059113
      1.93346     10.46111      5.78509        -0.004739     -0.020267     -0.040100
      1.93346     12.39458      1.68358        -0.005506      0.023905      0.035913
     -0.02313     18.20980      4.49139        -0.035133     -0.001167     -0.288051
     -0.02418      4.65919      2.97983        -0.038061      0.161137      0.270789
      1.91638     18.19344      5.74570        -0.018496     -0.048034      0.371339
      1.91480      4.66654      1.72478        -0.015342      0.053857     -0.392573
     -0.02420      6.55590      4.42846        -0.023164      0.006634     -0.237713
     -0.02503     16.31071      3.04449        -0.018338     -0.059062      0.211892
      1.90586      6.57106      5.76227        -0.006312     -0.076579      0.286531
      1.90425     16.28908      1.70661         0.001765      0.057225     -0.283824
      0.00000     14.32804      4.41792        -0.018722      0.328765     -0.009989
      0.00000      8.52765      3.05075        -0.015857     -0.279316     -0.004676
      1.93346     14.32804      5.78509        -0.021571      0.225239      0.004616
      1.93346      8.52765      1.68358        -0.016768     -0.211455     -0.007841
      0.00000     10.46111      9.88659        -0.006764     -0.020143      0.044221
      0.00000     12.39458      8.51942        -0.006688      0.021963     -0.042968
      1.93346     10.46111     11.25376        -0.007424     -0.024557     -0.036616
      1.93346     12.39458      7.15225        -0.006247      0.021364      0.036486
     -0.02754     18.20000      9.94081        -0.038173      0.040608     -0.323997
     -0.02466      4.65759      8.46669        -0.038780      0.003294      0.331310
      1.90726     18.19828     11.20907        -0.047125      0.003688      0.336853
      1.90959      4.65792      7.19855        -0.034029      0.024627     -0.355933
     -0.02333      6.56695      9.90271        -0.027611     -0.055433     -0.250783
     -0.02565     16.29089      8.50535        -0.019948      0.029065      0.238365
      1.90916      6.56971     11.23230        -0.015150     -0.063153      0.274916
      1.91005     16.28009      7.17847        -0.027487      0.072592     -0.289996
      0.00000     14.32804      9.88659        -0.020560      0.247563      0.009745
      0.00000      8.52765      8.51942        -0.016803     -0.239348      0.000188
      1.93346     14.32804     11.25376        -0.020201      0.230292      0.003447
      1.93346      8.52765      7.15225        -0.031057     -0.232012     -0.007464
      0.00000     10.46111     15.35526        -0.006001     -0.021508      0.053768
      0.00000     12.39458     13.98809        -0.006629      0.024056     -0.047130
      1.93346     10.46111      0.31642        -0.006422     -0.010006     -0.040484
      1.93346     12.39458     12.62092        -0.008295      0.020386      0.046524
     -0.02461     18.20008     15.40310        -0.046534      0.038145     -0.343548
     -0.02383      4.65652     13.93854        -0.050270     -0.007563      0.332922
      1.90870     18.19885      0.26685        -0.043041      0.005314      0.349063
      1.90928      4.65686     12.66830        -0.027541      0.015322     -0.337173
     -0.02482      6.56859     15.37042        -0.018055     -0.045314     -0.249099
     -0.02507     16.28793     13.96982        -0.022776      0.042845      0.253778
      1.91116      6.57881      0.28750        -0.022278     -0.105111      0.301731
      1.90803     16.28453     12.64159        -0.010809      0.060386     -0.275841
      0.00000     14.32804     15.35526        -0.019129      0.238397      0.010813
      0.00000      8.52765     13.98809        -0.019039     -0.229054     -0.021929
      1.93346     14.32804      0.31642        -0.037686      0.265678      0.014517
      1.93346      8.52765     12.62092        -0.019385     -0.241331      0.005901
      3.86693     10.46111      4.41792        -0.006831     -0.007938      0.036953
      3.86693     12.39458      3.05075        -0.006938      0.020517     -0.037938
      5.80039     10.46111      5.78509        -0.008258     -0.020020     -0.042530
      5.80039     12.39458      1.68358        -0.008513      0.024055      0.038406
      3.84273     18.19712      4.46521        -0.068162      0.022624     -0.386283
      3.84138      4.66290      3.00464        -0.038778     -0.012159      0.349110
      5.77007     18.19828      5.74227        -0.094643      0.009738      0.415615
      5.76856      4.66882      1.72310        -0.051346      0.091437     -0.309143
      3.84224      6.57425      4.44011        -0.022700     -0.088552     -0.270323
      3.84276     16.28505      3.02798        -0.012329      0.075695      0.278333
      5.77968      6.57006      5.76073        -0.036657     -0.069623      0.291341
      5.78130     16.28990      1.70587        -0.045211      0.047763     -0.285831
      3.86693     14.32804      4.41792        -0.016897      0.257149     -0.006304
      3.86693      8.52765      3.05075        -0.019110     -0.224978     -0.011356
      5.80039     14.32804      5.78509        -0.015230      0.237590      0.003940
      5.80039      8.52765      1.68358        -0.020252     -0.218322     -0.001214
      3.86693     10.46111      9.88659        -0.006648     -0.017951      0.039680
      3.86693     12.39458      8.51942        -0.007166      0.018661     -0.039167
      5.80039     10.46111     11.25376        -0.006038     -0.025384     -0.037293
      5.80039     12.39458      7.15225        -0.007482      0.022732      0.040825
      3.83883     18.19897      9.93485        -0.046843      0.045872     -0.343634
      3.84179      4.65809      8.47097        -0.031046     -0.019868      0.346195
      5.77086     18.19824     11.20746        -0.061786      0.012641      0.345164
      5.77373      4.65724      7.19753        -0.036680      0.024590     -0.337200
      3.84334      6.57050      9.90480        -0.030313     -0.071907     -0.261136
      3.84196     16.28299      8.50525        -0.019269      0.074364      0.244814
      5.77752      6.56937     11.23191        -0.021254     -0.062544      0.273586
      5.77519     16.28352      7.17694        -0.033267      0.067924     -0.286353
      3.86693     14.32804      9.88659        -0.015768      0.215653      0.030701
      3.86693      8.52765      8.51942        -0.017024     -0.240863     -0.007712
      5.80039     14.32804     11.25376        -0.016600      0.230280      0.004873
      5.80039      8.52765      7.15225        -0.004450     -0.242561     -0.009641
      3.86693     10.46111     15.35526        -0.007332     -0.019756      0.053047
      3.86693     12.39458     13.98809        -0.006664      0.019159     -0.043619
      5.80039     10.46111      0.31642        -0.007150     -0.010914     -0.045098
      5.80039     12.39458     12.62092        -0.005840      0.021613      0.047354
      3.84185     18.19923     15.40018        -0.056031      0.030580     -0.350279
      3.84293      4.65688     13.93875        -0.042718     -0.012348      0.342393
      5.77376     18.19943      0.26490        -0.041412      0.003364      0.357579
      5.77541      4.65650     12.66744        -0.022660      0.009920     -0.331965
      3.84305      6.57413     15.36492        -0.036436     -0.077841     -0.230547
      3.84181     16.28434     13.96861        -0.021818      0.059196      0.257501
      5.77229      6.57787      0.28733        -0.017564     -0.091666      0.279453
      5.77554     16.28501     12.64161        -0.021498      0.060059     -0.276959
      3.86693     14.32804     15.35526        -0.017851      0.244476      0.025457
      3.86693      8.52765     13.98809        -0.016071     -0.193237     -0.054932
      5.80039     14.32804      0.31642         0.002298      0.268403      0.012618
      5.80039      8.52765     12.62092        -0.014728     -0.243212      0.004835
      6.91609     24.98729      8.66320         0.181075     -0.028397      0.207474
     -0.06305      3.02831      3.47764        -0.861906     -0.429364     -0.631167
      1.88171      3.04749      1.16919        -0.098883      0.197389      0.137153
     -0.06195      3.03166      9.00656         0.247039      0.448488      0.085223
      1.87141      3.03778      6.64548         0.039154      0.319022      0.045954
     -0.05999      3.03185     14.48502         0.395836      0.569198      0.166357
      1.87245      3.03497     12.12167         0.082736      0.338347      0.005808
      3.80698      3.03708      3.55222         0.411138      0.608574      0.140771
      5.73015      3.03905      1.19246         0.212439      0.339580     -0.024409
      3.81077      3.03418      9.02059         0.421289      0.603302      0.172589
      5.73663      3.03191      6.65629         0.153299      0.387428     -0.007368
      3.81068      3.03397     14.49201         0.458074      0.628464      0.182238
      5.73762      3.03230     12.12471         0.142386      0.377814     -0.021773
     -0.05547     19.85030      4.00289        -0.093818     -0.128558      0.119080
      1.88561     19.80777      6.30627        -0.308219     -0.021049     -0.269760
     -0.05618     19.82780      9.40332         0.268555     -0.497916     -0.100202
      1.87004     19.81759     11.76269         0.011188     -0.303453     -0.064408
     -0.05568     19.82672     14.85960         0.378308     -0.568428     -0.150579
      1.86829     19.82030      0.81886         0.072137     -0.352484     -0.021876
      3.80711     19.82239      3.91584         0.408830     -0.615637     -0.156286
      5.71075     19.82276      6.29659         0.366704     -0.526700      0.082559
      3.81469     19.82432      9.38736         0.397640     -0.608874     -0.146194
      5.72865     19.82076     11.75777         0.161198     -0.409793      0.008915
      3.81202     19.82434     14.85179         0.447545     -0.628849     -0.175337
      5.73463     19.82189      0.81386         0.145751     -0.395493      0.011175
      6.93454      2.58256      2.93639         0.919914      0.540371      0.884557
      1.16627      2.57484      1.65964         0.185457      0.131295     -0.334979
      6.94879      2.57510      8.53462        -0.162147     -0.121939      0.120258
      1.15124      2.56996      7.12308         0.044046      0.015712     -0.248165
      6.94922      2.57314     14.02702        -0.308471     -0.210863      0.030629
      1.14642      2.57038     12.59039         0.000278     -0.012600     -0.222281
      3.08393      2.57291      3.09848        -0.319115     -0.203358      0.031755
      4.99744      2.58659      1.65715        -0.115906     -0.079836     -0.166509
      3.08342      2.56898      8.57616        -0.336800     -0.226662      0.024235
      5.00623      2.57367      7.12095        -0.062214     -0.055730     -0.187071
      3.08254      2.57176     14.04740        -0.368927     -0.246500      0.002973
      5.00827      2.57242     12.58967        -0.052993     -0.049184     -0.190786
      6.95583     20.30509      4.50192         0.192184     -0.148600     -0.355848
      1.17018     20.28826      5.80864         0.392777     -0.278388      0.484239
      6.95534     20.29270      9.86637        -0.178566      0.119374     -0.105995
      1.15306     20.28844     11.28091         0.073967     -0.040773      0.267373
      6.95118     20.28884     15.31140        -0.288982      0.183520     -0.047569
      1.14642     20.28558      0.34338         0.010168     -0.002524      0.223473
      3.08547     20.29036      4.36768        -0.316217      0.193446     -0.030902
      4.98897     20.27726      5.82479        -0.237956      0.148185      0.079150
      3.08425     20.29341      9.82415        -0.309755      0.200705     -0.048288
      5.00411     20.28277     11.28755        -0.065453      0.047874      0.183493
      3.08242     20.28763     15.29305        -0.361873      0.233446     -0.009844
      5.00757     20.28468      0.34822        -0.052454      0.040218      0.188664
      6.42521     27.08600     10.48982        -0.036744     -0.453748      0.252848
      5.83128     26.22832     11.94222        -0.141714     -0.047073      0.070488
      7.55302     26.10181     11.47292        -0.188629      0.068423      0.063680
      7.37868     23.62050     11.39378        -0.249904     -0.046085      0.032887
      5.65307     23.70028     11.85815        -0.109587      0.062655      0.028707
      6.13041     22.87393     10.34287         0.025994      0.458468      0.309582
      6.24024     27.19234      7.13024        -0.139483     -0.365244     -0.281126
      6.94876     26.26591      5.77469        -0.125086      0.048679     -0.024500
      5.18111     26.53040      5.85304        -0.141694     -0.061688     -0.029503
      4.99868     23.86846      5.77635        -0.138447      0.080559     -0.025479
      6.78796     23.88388      5.71247        -0.214783     -0.035262      0.031598
      5.94279     22.99053      7.01566        -0.088814      0.392419     -0.258208
      0.08731     26.18714      8.63891        -0.013167     -0.083927      0.002433
      7.63856     23.67306      8.56413         0.017157      0.088317      0.005531
      6.20498     24.98614     10.26818        -0.014916      0.192727     -0.898504
      5.94047     25.09689      7.23602         0.133325      0.104631      0.349302
      6.50668     26.14084     11.07860         0.394334      0.828065      0.047306
      6.33806     23.75752     10.99715         0.316348     -1.087067      0.131553
      6.07217     26.31525      6.46172         0.272347      0.683538      0.088544
      5.90462     23.92007      6.39973         0.267920     -0.842872     -0.110984
 -----------------------------------------------------------------------------------
    total drift:                               -0.065108      0.209461      0.050775


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -893.2116767688 eV

  energy  without entropy=     -893.2562892836  energy(sigma->0) =     -893.22654761
 
 d Force = 0.2188509E+00[ 0.197E+00, 0.241E+00]  d Energy = 0.2188325E+00 0.184E-04
 d Force =-0.1363631E+03[-0.137E+03,-0.136E+03]  d Ewald  =-0.1363632E+03 0.130E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.218832  1 .order   -0.218851   -0.240598   -0.197104
  (g-gl).g = 0.166E+01      g.g   = 0.167E+01  gl.gl    = 0.970E+00
 g(Force)  = 0.167E+01   g(Stress)= 0.000E+00 ortho     = 0.169E-02
 gamma     =   1.71466
 trial     =   0.14396
 opt step  =   0.57584  (harmonic =   0.79636) maximal distance =0.05343850
 next E    =  -893.658312   (d E  =  -0.66547)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.6267822E+00  (-0.3428608E+02)
 number of electron     595.9999955 magnetization 
 augmentation part       -4.8754765 magnetization 

  free energy =  -0.892584884708E+03  energy without entropy=  -0.892627266819E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1103247E+01  (-0.1210282E+01)
 number of electron     595.9999964 magnetization 
 augmentation part       -4.9264788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  0.7736

  free energy =  -0.893688131318E+03  energy without entropy=  -0.893732206221E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.6602335E-01  (-0.2104715E-01)
 number of electron     595.9999964 magnetization 
 augmentation part       -4.9241605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3860
  1.0939  1.6782

  free energy =  -0.893622107964E+03  energy without entropy=  -0.893663248168E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2240297E-01  (-0.2695524E-01)
 number of electron     595.9999964 magnetization 
 augmentation part       -5.0007608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1684
  1.8425  1.0477  0.6149

  free energy =  -0.893599704993E+03  energy without entropy=  -0.893633360817E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.2985691E-03  (-0.7239727E-02)
 number of electron     595.9999963 magnetization 
 augmentation part       -4.9823114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1870
  2.0892  0.9049  0.8769  0.8769

  free energy =  -0.893600003562E+03  energy without entropy=  -0.893634925134E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.2307553E-02  (-0.1937414E-02)
 number of electron     595.9999963 magnetization 
 augmentation part       -4.9640773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1599
  2.1222  1.0100  1.0100  0.8287  0.8287

  free energy =  -0.893597696009E+03  energy without entropy=  -0.893629376475E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   7)  ---------------------------------------



 eigenvalue-minimisations  :  2120
 total energy-change (2. order) : 0.4242969E-03  (-0.5894808E-03)
 number of electron     595.9999963 magnetization 
 augmentation part       -4.9561050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0970
  2.1784  1.0688  1.0688  0.7877  0.7877  0.6906

  free energy =  -0.893597271712E+03  energy without entropy=  -0.893629130370E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2363583E-03  (-0.9327839E-04)
 number of electron     595.9999963 magnetization 
 augmentation part       -4.9532772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1825
  2.2154  1.1868  1.1868  1.0663  1.0663  0.7779  0.7779

  free energy =  -0.893597035354E+03  energy without entropy=  -0.893628564803E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.3238555E-03  (-0.6287843E-04)
 number of electron     595.9999963 magnetization 
 augmentation part       -4.9569284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2547
  2.5249  1.6041  1.6041  0.9709  0.9709  0.9351  0.7138  0.7138

  free energy =  -0.893596711498E+03  energy without entropy=  -0.893628187928E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.2001625E-03  (-0.2692516E-04)
 number of electron     595.9999963 magnetization 
 augmentation part       -4.9573933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2405
  2.4959  1.9956  1.0038  1.0038  1.1323  1.1323  0.8649  0.7682  0.7682

  free energy =  -0.893596511336E+03  energy without entropy=  -0.893627584982E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1348232E-04  (-0.2566356E-04)
 number of electron     595.9999963 magnetization 
 augmentation part       -4.9559960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1799
  2.5146  2.0481  1.0177  1.0177  1.1118  1.1118  0.7727  0.7727  0.7541  0.6778

  free energy =  -0.893596497854E+03  energy without entropy=  -0.893627754211E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.6916911E-05  (-0.5332539E-05)
 number of electron     595.9999963 magnetization 
 augmentation part       -4.9559960 magnetization 

  free energy =  -0.893596504771E+03  energy without entropy=  -0.893627650161E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.5483       2 -87.5469       3 -87.5383       4 -87.5366       5 -87.5742
       6 -87.5640       7 -87.5518       8 -87.5576       9 -87.4307      10 -87.4351
      11 -87.4207      12 -87.4199      13 -87.5459      14 -87.5473      15 -87.5313
      16 -87.5335      17 -87.5377      18 -87.5372      19 -87.5365      20 -87.5352
      21 -87.5541      22 -87.5621      23 -87.5517      24 -87.5623      25 -87.4180
      26 -87.4136      27 -87.4197      28 -87.4116      29 -87.5304      30 -87.5346
      31 -87.5289      32 -87.5367      33 -87.5380      34 -87.5357      35 -87.5355
      36 -87.5358      37 -87.5593      38 -87.5681      39 -87.5611      40 -87.5679
      41 -87.4181      42 -87.4116      43 -87.4168      44 -87.4114      45 -87.5300
      46 -87.5322      47 -87.5362      48 -87.5329      49 -87.5380      50 -87.5367
      51 -87.5388      52 -87.5376      53 -87.5647      54 -87.5718      55 -87.5647
      56 -87.5747      57 -87.4123      58 -87.4097      59 -87.4188      60 -87.4163
      61 -87.5328      62 -87.5344      63 -87.5324      64 -87.5378      65 -87.5392
      66 -87.5367      67 -87.5364      68 -87.5358      69 -87.5573      70 -87.5653
      71 -87.5519      72 -87.5652      73 -87.4149      74 -87.4046      75 -87.4191
      76 -87.4112      77 -87.5266      78 -87.5389      79 -87.5281      80 -87.5374
      81 -87.5391      82 -87.5398      83 -87.5373      84 -87.5354      85 -87.5638
      86 -87.5691      87 -87.5580      88 -87.5690      89 -87.4110      90 -87.4092
      91 -87.4186      92 -87.4097      93 -87.5373      94 -87.5292      95 -87.5353
      96 -87.5327      97 -86.7785      98 -74.4660      99 -74.4714     100 -74.5119
     101 -74.5023     102 -74.5196     103 -74.5107     104 -74.5150     105 -74.5315
     106 -74.5229     107 -74.5112     108 -74.5291     109 -74.5137     110 -74.4934
     111 -74.4700     112 -74.4815     113 -74.4724     114 -74.5119     115 -74.5040
     116 -74.5187     117 -74.5237     118 -74.5023     119 -74.4832     120 -74.5269
     121 -74.5032     122 -38.4375     123 -38.6344     124 -38.5894     125 -38.6139
     126 -38.5549     127 -38.6076     128 -38.5575     129 -38.6221     130 -38.5499
     131 -38.5984     132 -38.5418     133 -38.5971     134 -38.5701     135 -38.5772
     136 -38.5323     137 -38.5665     138 -38.5451     139 -38.5952     140 -38.5590
     141 -38.5774     142 -38.5195     143 -38.5542     144 -38.5418     145 -38.5841
     146 -35.2032     147 -35.1024     148 -34.7753     149 -34.7757     150 -35.1076
     151 -35.2969     152 -35.4033     153 -35.0517     154 -35.2296     155 -35.2388
     156 -35.0254     157 -35.3537     158 -33.8822     159 -33.8717     160 -66.3382
     161 -66.6928     162 -52.5389     163 -52.6037     164 -52.7535     165 -52.7560
 
 
 
 E-fermi :   1.7073     XC(G=0):  -6.8673     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0402      2.00000
      2     -19.0304      2.00000
      3     -19.0243      2.00000
      4     -19.0212      2.00000
      5     -19.0144      2.00000
      6     -18.9898      2.00000
      7     -18.7884      2.00000
      8     -18.7869      2.00000
      9     -18.7849      2.00000
     10     -18.7776      2.00000
     11     -18.7768      2.00000
     12     -18.7719      2.00000
     13     -18.7717      2.00000
     14     -18.7633      2.00000
     15     -18.7602      2.00000
     16     -18.7539      2.00000
     17     -18.7371      2.00000
     18     -18.7353      2.00000
     19     -18.6058      2.00000
     20     -18.5943      2.00000
     21     -18.5927      2.00000
     22     -18.5747      2.00000
     23     -18.5566      2.00000
     24     -18.5488      2.00000
     25     -16.2013      2.00000
     26     -15.8996      2.00000
     27     -10.9913      2.00000
     28     -10.8296      2.00000
     29     -10.1104      2.00000
     30      -9.7418      2.00000
     31      -9.6420      2.00000
     32      -9.6407      2.00000
     33      -9.2994      2.00000
     34      -9.2970      2.00000
     35      -9.2280      2.00000
     36      -9.1551      2.00000
     37      -8.8460      2.00000
     38      -8.8435      2.00000
     39      -8.5897      2.00000
     40      -8.4606      2.00000
     41      -8.3529      2.00000
     42      -8.3482      2.00000
     43      -8.2647      2.00000
     44      -8.2641      2.00000
     45      -8.1219      2.00000
     46      -8.1199      2.00000
     47      -8.0790      2.00000
     48      -8.0746      2.00000
     49      -7.9352      2.00000
     50      -7.9330      2.00000
     51      -7.9322      2.00000
     52      -7.9306      2.00000
     53      -7.9137      2.00000
     54      -7.9117      2.00000
     55      -7.9112      2.00000
     56      -7.8730      2.00000
     57      -7.8699      2.00000
     58      -7.8343      2.00000
     59      -7.8332      2.00000
     60      -7.6856      2.00000
     61      -7.6832      2.00000
     62      -7.6805      2.00000
     63      -7.6800      2.00000
     64      -7.5078      2.00000
     65      -7.5034      2.00000
     66      -7.4131      2.00000
     67      -7.4087      2.00000
     68      -7.4083      2.00000
     69      -7.4031      2.00000
     70      -7.2716      2.00000
     71      -7.0912      2.00000
     72      -7.0862      2.00000
     73      -7.0188      2.00000
     74      -7.0170      2.00000
     75      -7.0143      2.00000
     76      -7.0065      2.00000
     77      -6.7238      2.00000
     78      -6.7209      2.00000
     79      -6.6737      2.00000
     80      -6.6529      2.00000
     81      -6.6326      2.00000
     82      -6.6307      2.00000
     83      -6.6095      2.00000
     84      -6.6028      2.00000
     85      -6.5318      2.00000
     86      -6.5301      2.00000
     87      -6.4595      2.00000
     88      -6.4540      2.00000
     89      -6.4522      2.00000
     90      -6.4496      2.00000
     91      -6.2803      2.00000
     92      -5.9709      2.00000
     93      -5.8375      2.00000
     94      -5.8324      2.00000
     95      -5.7898      2.00000
     96      -5.7862      2.00000
     97      -5.7842      2.00000
     98      -5.7814      2.00000
     99      -5.7531      2.00000
    100      -5.7411      2.00000
    101      -5.6835      2.00000
    102      -5.6708      2.00000
    103      -5.4789      2.00000
    104      -5.4729      2.00000
    105      -5.4269      2.00000
    106      -5.2031      2.00000
    107      -5.1990      2.00000
    108      -5.1957      2.00000
    109      -5.1937      2.00000
    110      -5.1568      2.00000
    111      -5.1214      2.00000
    112      -5.1111      2.00000
    113      -4.9987      2.00000
    114      -4.9984      2.00000
    115      -4.9969      2.00000
    116      -4.9968      2.00000
    117      -4.8967      2.00000
    118      -4.8933      2.00000
    119      -4.8883      2.00000
    120      -4.8843      2.00000
    121      -4.8480      2.00000
    122      -4.8459      2.00000
    123      -4.8425      2.00000
    124      -4.8403      2.00000
    125      -4.8344      2.00000
    126      -4.7743      2.00000
    127      -4.7734      2.00000
    128      -4.7251      2.00000
    129      -4.7224      2.00000
    130      -4.6936      2.00000
    131      -4.6604      2.00000
    132      -4.6503      2.00000
    133      -4.5859      2.00000
    134      -4.5095      2.00000
    135      -4.3225      2.00000
    136      -4.3194      2.00000
    137      -4.3027      2.00000
    138      -4.1229      2.00000
    139      -4.1178      2.00000
    140      -3.9862      2.00000
    141      -3.9860      2.00000
    142      -3.9011      2.00000
    143      -3.8994      2.00000
    144      -3.8556      2.00000
    145      -3.6297      2.00000
    146      -3.6258      2.00000
    147      -3.3452      2.00000
    148      -3.3386      2.00000
    149      -3.2886      2.00000
    150      -3.2806      2.00000
    151      -3.2206      2.00000
    152      -3.1585      2.00000
    153      -3.0607      2.00000
    154      -3.0561      2.00000
    155      -2.9495      2.00000
    156      -2.9180      2.00000
    157      -2.7645      2.00000
    158      -2.7629      2.00000
    159      -2.7606      2.00000
    160      -2.7590      2.00000
    161      -2.7186      2.00000
    162      -2.7158      2.00000
    163      -2.7153      2.00000
    164      -2.7120      2.00000
    165      -2.7098      2.00000
    166      -2.5002      2.00000
    167      -2.4953      2.00000
    168      -2.4758      2.00000
    169      -2.4701      2.00000
    170      -2.4531      2.00000
    171      -2.3998      2.00000
    172      -2.3283      2.00000
    173      -2.3233      2.00000
    174      -2.3092      2.00000
    175      -2.3029      2.00000
    176      -2.2692      2.00000
    177      -2.2647      2.00000
    178      -2.2429      2.00000
    179      -2.1593      2.00000
    180      -2.1541      2.00000
    181      -2.0907      2.00000
    182      -2.0900      2.00000
    183      -2.0801      2.00000
    184      -2.0770      2.00000
    185      -2.0683      2.00000
    186      -2.0460      2.00000
    187      -2.0407      2.00000
    188      -2.0373      2.00000
    189      -2.0347      2.00000
    190      -1.9830      2.00000
    191      -1.9480      2.00000
    192      -1.9456      2.00000
    193      -1.9425      2.00000
    194      -1.9419      2.00000
    195      -1.9312      2.00000
    196      -1.9305      2.00000
    197      -1.9277      2.00000
    198      -1.9149      2.00000
    199      -1.8961      2.00000
    200      -1.8837      2.00000
    201      -1.8591      2.00000
    202      -1.8354      2.00000
    203      -1.8303      2.00000
    204      -1.7488      2.00000
    205      -1.7458      2.00000
    206      -1.7419      2.00000
    207      -1.7404      2.00000
    208      -1.7398      2.00000
    209      -1.7356      2.00000
    210      -1.7041      2.00000
    211      -1.7011      2.00000
    212      -1.6994      2.00000
    213      -1.6961      2.00000
    214      -1.6649      2.00000
    215      -1.6432      2.00000
    216      -1.6213      2.00000
    217      -1.6179      2.00000
    218      -1.6116      2.00000
    219      -1.5589      2.00000
    220      -1.3222      2.00000
    221      -1.3142      2.00000
    222      -1.1949      2.00000
    223      -1.1426      2.00000
    224      -1.1408      2.00000
    225      -1.1224      2.00000
    226      -1.1217      2.00000
    227      -1.0981      2.00000
    228      -1.0595      2.00000
    229      -1.0192      2.00000
    230      -1.0139      2.00000
    231      -1.0116      2.00000
    232      -1.0105      2.00000
    233      -0.9416      2.00000
    234      -0.9403      2.00000
    235      -0.9018      2.00000
    236      -0.8979      2.00000
    237      -0.8292      2.00000
    238      -0.7223      2.00000
    239      -0.7201      2.00000
    240      -0.6973      2.00000
    241      -0.6967      2.00000
    242      -0.6946      2.00000
    243      -0.6936      2.00000
    244      -0.6847      2.00000
    245      -0.6836      2.00000
    246      -0.6768      2.00000
    247      -0.4005      2.00000
    248      -0.3976      2.00000
    249      -0.3032      2.00000
    250      -0.3008      2.00000
    251      -0.3000      2.00000
    252      -0.2987      2.00000
    253      -0.2966      2.00000
    254      -0.2947      2.00000
    255      -0.2927      2.00000
    256      -0.2283      2.00000
    257      -0.2267      2.00000
    258      -0.2194      2.00000
    259      -0.2172      2.00000
    260      -0.0765      2.00000
    261      -0.0154      2.00000
    262      -0.0134      2.00000
    263      -0.0126      2.00000
    264      -0.0075      2.00000
    265      -0.0066      2.00000
    266      -0.0025      2.00000
    267       0.0120      2.00000
    268       0.0173      2.00000
    269       0.2415      2.00000
    270       0.2444      2.00000
    271       0.2455      2.00000
    272       0.2471      2.00000
    273       0.2852      2.00000
    274       0.3659      2.00000
    275       0.3666      2.00000
    276       0.4372      2.00000
    277       0.4384      2.00000
    278       0.4649      2.00000
    279       0.4655      2.00000
    280       0.5405      2.00000
    281       0.5408      2.00000
    282       0.6631      2.00000
    283       0.7094      2.00000
    284       0.8220      2.00000
    285       0.8254      2.00000
    286       0.8869      2.00000
    287       0.8942      2.00000
    288       0.8954      2.00000
    289       1.0072      2.00001
    290       1.0121      2.00001
    291       1.0186      2.00001
    292       1.0247      2.00002
    293       1.1423      2.00048
    294       1.2925      2.01250
    295       1.3349      2.02434
    296       1.5012      2.05600
    297       1.5396      1.99847
    298       1.5842      1.85375
    299       2.4275     -0.00000
    300       2.4962     -0.00000
    301       2.5030     -0.00000
    302       2.5227     -0.00000
    303       2.6315     -0.00000
    304       2.6429     -0.00000
    305       2.7166     -0.00000
    306       2.7408     -0.00000
    307       2.7415     -0.00000
    308       2.9684     -0.00000
    309       2.9722     -0.00000
    310       3.1508     -0.00000
    311       3.1827     -0.00000
    312       3.3021     -0.00000
    313       3.3061     -0.00000
    314       3.3371     -0.00000
    315       3.3387     -0.00000
    316       3.4485     -0.00000
    317       3.4498     -0.00000
    318       3.5055     -0.00000
    319       3.5079     -0.00000
    320       3.5247     -0.00000
    321       3.5405     -0.00000
    322       3.5691     -0.00000
    323       3.5715     -0.00000
    324       3.5751     -0.00000
    325       3.5754     -0.00000
    326       3.6310     -0.00000
    327       3.6492     -0.00000
    328       3.6526     -0.00000
    329       3.6576     -0.00000
    330       3.6611     -0.00000
    331       3.7017     -0.00000
    332       3.7042     -0.00000
    333       3.7676     -0.00000
    334       3.7691     -0.00000
    335       3.7743     -0.00000
    336       3.7778     -0.00000
    337       3.7791     -0.00000
    338       3.7807     -0.00000
    339       3.8528     -0.00000
    340       3.8556     -0.00000
    341       3.9045     -0.00000
    342       3.9080     -0.00000
    343       4.0912     -0.00000
    344       4.1618     -0.00000
    345       4.1678     -0.00000
    346       4.1712     -0.00000
    347       4.1775     -0.00000
    348       4.1840     -0.00000
    349       4.1934     -0.00000
    350       4.2617     -0.00000
    351       4.2639     -0.00000
    352       4.2671     -0.00000
    353       4.2719     -0.00000
    354       4.2921     -0.00000
    355       4.4620     -0.00000
    356       4.5008     -0.00000
    357       4.6117     -0.00000
    358       4.6202     -0.00000
    359       4.6211     -0.00000
    360       4.6231     -0.00000
    361       4.6244     -0.00000
    362       4.7498     -0.00000
    363       4.7659     -0.00000
    364       4.7730     -0.00000
    365       4.8064     -0.00000
    366       4.8092     -0.00000
    367       4.8334     -0.00000
    368       4.8460     -0.00000
    369       4.9368     -0.00000
    370       4.9431     -0.00000
    371       4.9494     -0.00000
    372       4.9516     -0.00000
    373       5.0175     -0.00000
    374       5.0214     -0.00000
    375       5.0709     -0.00000
    376       5.0813     -0.00000
    377       5.1695     -0.00000
    378       5.1853     -0.00000
    379       5.1930     -0.00000
    380       5.1965     -0.00000
    381       5.1996     -0.00000
    382       5.2013     -0.00000
    383       5.2315     -0.00000
    384       5.2328     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9642      2.00000
      2     -18.9573      2.00000
      3     -18.9565      2.00000
      4     -18.9508      2.00000
      5     -18.9470      2.00000
      6     -18.9425      2.00000
      7     -18.9404      2.00000
      8     -18.9375      2.00000
      9     -18.9306      2.00000
     10     -18.9298      2.00000
     11     -18.9138      2.00000
     12     -18.9105      2.00000
     13     -18.6512      2.00000
     14     -18.6471      2.00000
     15     -18.6444      2.00000
     16     -18.6408      2.00000
     17     -18.6407      2.00000
     18     -18.6332      2.00000
     19     -18.6306      2.00000
     20     -18.6304      2.00000
     21     -18.6127      2.00000
     22     -18.6088      2.00000
     23     -18.6008      2.00000
     24     -18.5766      2.00000
     25     -16.2013      2.00000
     26     -15.8996      2.00000
     27     -10.9912      2.00000
     28     -10.8297      2.00000
     29      -9.5819      2.00000
     30      -9.5812      2.00000
     31      -9.2223      2.00000
     32      -9.2222      2.00000
     33      -9.1551      2.00000
     34      -9.1395      2.00000
     35      -9.1380      2.00000
     36      -9.1373      2.00000
     37      -9.1371      2.00000
     38      -8.8076      2.00000
     39      -8.8062      2.00000
     40      -8.8046      2.00000
     41      -8.8036      2.00000
     42      -8.7342      2.00000
     43      -8.7303      2.00000
     44      -8.4607      2.00000
     45      -8.3850      2.00000
     46      -8.3813      2.00000
     47      -8.3808      2.00000
     48      -8.3793      2.00000
     49      -8.1356      2.00000
     50      -8.1352      2.00000
     51      -7.9577      2.00000
     52      -7.9563      2.00000
     53      -7.9532      2.00000
     54      -7.9490      2.00000
     55      -7.8589      2.00000
     56      -7.8579      2.00000
     57      -7.8571      2.00000
     58      -7.8569      2.00000
     59      -7.7164      2.00000
     60      -7.7153      2.00000
     61      -7.7122      2.00000
     62      -7.7082      2.00000
     63      -7.5056      2.00000
     64      -7.5004      2.00000
     65      -7.4652      2.00000
     66      -7.4636      2.00000
     67      -7.4633      2.00000
     68      -7.4631      2.00000
     69      -7.4595      2.00000
     70      -7.4587      2.00000
     71      -7.4582      2.00000
     72      -7.4529      2.00000
     73      -6.8954      2.00000
     74      -6.8864      2.00000
     75      -6.8826      2.00000
     76      -6.8765      2.00000
     77      -6.8687      2.00000
     78      -6.8592      2.00000
     79      -6.7289      2.00000
     80      -6.7208      2.00000
     81      -6.7187      2.00000
     82      -6.6945      2.00000
     83      -6.6862      2.00000
     84      -6.6776      2.00000
     85      -6.6736      2.00000
     86      -6.6467      2.00000
     87      -6.6040      2.00000
     88      -6.3755      2.00000
     89      -6.3731      2.00000
     90      -6.2152      2.00000
     91      -6.2138      2.00000
     92      -5.8413      2.00000
     93      -5.8379      2.00000
     94      -5.7374      2.00000
     95      -5.7364      2.00000
     96      -5.7260      2.00000
     97      -5.7213      2.00000
     98      -5.7184      2.00000
     99      -5.7047      2.00000
    100      -5.6482      2.00000
    101      -5.6420      2.00000
    102      -5.6387      2.00000
    103      -5.6252      2.00000
    104      -5.3380      2.00000
    105      -5.3297      2.00000
    106      -5.3268      2.00000
    107      -5.3176      2.00000
    108      -5.1566      2.00000
    109      -5.1377      2.00000
    110      -5.1317      2.00000
    111      -4.8441      2.00000
    112      -4.7799      2.00000
    113      -4.7790      2.00000
    114      -4.7771      2.00000
    115      -4.7759      2.00000
    116      -4.7616      2.00000
    117      -4.7580      2.00000
    118      -4.7573      2.00000
    119      -4.7554      2.00000
    120      -4.5880      2.00000
    121      -4.5097      2.00000
    122      -4.4275      2.00000
    123      -4.4268      2.00000
    124      -4.4257      2.00000
    125      -4.4243      2.00000
    126      -4.3963      2.00000
    127      -4.3913      2.00000
    128      -4.3879      2.00000
    129      -4.3867      2.00000
    130      -4.3541      2.00000
    131      -4.3422      2.00000
    132      -4.3041      2.00000
    133      -4.0573      2.00000
    134      -4.0486      2.00000
    135      -4.0415      2.00000
    136      -4.0353      2.00000
    137      -3.8108      2.00000
    138      -3.8052      2.00000
    139      -3.7982      2.00000
    140      -3.7978      2.00000
    141      -3.7928      2.00000
    142      -3.7823      2.00000
    143      -3.4203      2.00000
    144      -3.4112      2.00000
    145      -3.4086      2.00000
    146      -3.4078      2.00000
    147      -3.4033      2.00000
    148      -3.4019      2.00000
    149      -3.2844      2.00000
    150      -2.9591      2.00000
    151      -2.9505      2.00000
    152      -2.9242      2.00000
    153      -2.9108      2.00000
    154      -2.9037      2.00000
    155      -2.8887      2.00000
    156      -2.8873      2.00000
    157      -2.8852      2.00000
    158      -2.8845      2.00000
    159      -2.8480      2.00000
    160      -2.8470      2.00000
    161      -2.8458      2.00000
    162      -2.8438      2.00000
    163      -2.7612      2.00000
    164      -2.7565      2.00000
    165      -2.7540      2.00000
    166      -2.7508      2.00000
    167      -2.7153      2.00000
    168      -2.6534      2.00000
    169      -2.6477      2.00000
    170      -2.4953      2.00000
    171      -2.4945      2.00000
    172      -2.4019      2.00000
    173      -2.2846      2.00000
    174      -2.2815      2.00000
    175      -2.2800      2.00000
    176      -2.2791      2.00000
    177      -2.2480      2.00000
    178      -2.1920      2.00000
    179      -2.1879      2.00000
    180      -2.1697      2.00000
    181      -2.1547      2.00000
    182      -2.1067      2.00000
    183      -2.0969      2.00000
    184      -2.0941      2.00000
    185      -2.0903      2.00000
    186      -2.0833      2.00000
    187      -2.0775      2.00000
    188      -2.0728      2.00000
    189      -2.0232      2.00000
    190      -2.0190      2.00000
    191      -2.0106      2.00000
    192      -2.0074      2.00000
    193      -2.0016      2.00000
    194      -1.9944      2.00000
    195      -1.9859      2.00000
    196      -1.9822      2.00000
    197      -1.9554      2.00000
    198      -1.9536      2.00000
    199      -1.9444      2.00000
    200      -1.9417      2.00000
    201      -1.9087      2.00000
    202      -1.8953      2.00000
    203      -1.8943      2.00000
    204      -1.8874      2.00000
    205      -1.8335      2.00000
    206      -1.8270      2.00000
    207      -1.8161      2.00000
    208      -1.8107      2.00000
    209      -1.7881      2.00000
    210      -1.7732      2.00000
    211      -1.7681      2.00000
    212      -1.7629      2.00000
    213      -1.7606      2.00000
    214      -1.7603      2.00000
    215      -1.7451      2.00000
    216      -1.7426      2.00000
    217      -1.7193      2.00000
    218      -1.7151      2.00000
    219      -1.7133      2.00000
    220      -1.7092      2.00000
    221      -1.6424      2.00000
    222      -1.5580      2.00000
    223      -1.5559      2.00000
    224      -1.5213      2.00000
    225      -1.5176      2.00000
    226      -1.4683      2.00000
    227      -1.4670      2.00000
    228      -1.4646      2.00000
    229      -1.4625      2.00000
    230      -1.2557      2.00000
    231      -1.2548      2.00000
    232      -1.2546      2.00000
    233      -1.2518      2.00000
    234      -1.2281      2.00000
    235      -1.2240      2.00000
    236      -1.1939      2.00000
    237      -1.0601      2.00000
    238      -1.0588      2.00000
    239      -0.9286      2.00000
    240      -0.9250      2.00000
    241      -0.9210      2.00000
    242      -0.9187      2.00000
    243      -0.8668      2.00000
    244      -0.8623      2.00000
    245      -0.8613      2.00000
    246      -0.8592      2.00000
    247      -0.8334      2.00000
    248      -0.8289      2.00000
    249      -0.8147      2.00000
    250      -0.8117      2.00000
    251      -0.7018      2.00000
    252      -0.6964      2.00000
    253      -0.4506      2.00000
    254      -0.4497      2.00000
    255      -0.4488      2.00000
    256      -0.4466      2.00000
    257      -0.3935      2.00000
    258      -0.3935      2.00000
    259      -0.3900      2.00000
    260      -0.3894      2.00000
    261      -0.3075      2.00000
    262      -0.3050      2.00000
    263      -0.3033      2.00000
    264      -0.3028      2.00000
    265      -0.2766      2.00000
    266      -0.2657      2.00000
    267      -0.1861      2.00000
    268      -0.1842      2.00000
    269       0.0217      2.00000
    270       0.0276      2.00000
    271       0.0311      2.00000
    272       0.0330      2.00000
    273       0.1130      2.00000
    274       0.1206      2.00000
    275       0.2093      2.00000
    276       0.2171      2.00000
    277       0.2189      2.00000
    278       0.2207      2.00000
    279       0.2412      2.00000
    280       0.2437      2.00000
    281       0.2498      2.00000
    282       0.2533      2.00000
    283       0.4675      2.00000
    284       0.4694      2.00000
    285       0.4709      2.00000
    286       0.4729      2.00000
    287       0.7157      2.00000
    288       0.7198      2.00000
    289       0.7413      2.00000
    290       0.7427      2.00000
    291       0.7442      2.00000
    292       0.7464      2.00000
    293       0.8544      2.00000
    294       0.8560      2.00000
    295       0.8584      2.00000
    296       0.8610      2.00000
    297       1.1434      2.00049
    298       1.5036      2.05392
    299       2.7139     -0.00000
    300       2.7218     -0.00000
    301       2.9610     -0.00000
    302       2.9642     -0.00000
    303       3.2537     -0.00000
    304       3.2607     -0.00000
    305       3.3645     -0.00000
    306       3.3711     -0.00000
    307       3.3977     -0.00000
    308       3.4100     -0.00000
    309       3.4131     -0.00000
    310       3.4146     -0.00000
    311       3.5589     -0.00000
    312       3.5603     -0.00000
    313       3.5617     -0.00000
    314       3.5624     -0.00000
    315       3.7190     -0.00000
    316       3.7244     -0.00000
    317       3.7249     -0.00000
    318       3.7252     -0.00000
    319       3.7460     -0.00000
    320       3.7503     -0.00000
    321       3.7552     -0.00000
    322       3.7568     -0.00000
    323       3.8181     -0.00000
    324       3.8199     -0.00000
    325       4.0250     -0.00000
    326       4.0343     -0.00000
    327       4.0382     -0.00000
    328       4.0404     -0.00000
    329       4.2518     -0.00000
    330       4.2545     -0.00000
    331       4.2546     -0.00000
    332       4.2595     -0.00000
    333       4.3480     -0.00000
    334       4.3520     -0.00000
    335       4.4155     -0.00000
    336       4.4190     -0.00000
    337       4.4454     -0.00000
    338       4.4566     -0.00000
    339       4.5465     -0.00000
    340       4.5527     -0.00000
    341       4.5736     -0.00000
    342       4.5758     -0.00000
    343       4.5809     -0.00000
    344       4.5825     -0.00000
    345       4.6476     -0.00000
    346       4.6502     -0.00000
    347       4.6511     -0.00000
    348       4.6542     -0.00000
    349       4.6957     -0.00000
    350       4.7056     -0.00000
    351       4.8921     -0.00000
    352       4.8946     -0.00000
    353       4.8966     -0.00000
    354       4.8984     -0.00000
    355       5.1014     -0.00000
    356       5.1032     -0.00000
    357       5.1051     -0.00000
    358       5.1083     -0.00000
    359       5.1242     -0.00000
    360       5.1276     -0.00000
    361       5.1556     -0.00000
    362       5.1620     -0.00000
    363       5.1643     -0.00000
    364       5.1706     -0.00000
    365       5.1736     -0.00000
    366       5.1763     -0.00000
    367       5.1777     -0.00000
    368       5.1818     -0.00000
    369       5.2178     -0.00000
    370       5.2238     -0.00000
    371       5.2263     -0.00000
    372       5.2301     -0.00000
    373       5.3925     -0.00000
    374       5.3954     -0.00000
    375       5.5018     -0.00000
    376       5.5055     -0.00000
    377       5.5069     -0.00000
    378       5.5084     -0.00000
    379       5.5898     -0.00000
    380       5.6001     -0.00000
    381       5.6016     -0.00000
    382       5.6051     -0.00000
    383       5.6083     -0.00000
    384       5.7657     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.920  26.399  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.399  36.840  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.254   0.000  -0.000   7.930   0.000  -0.000
 -0.000  -0.000   0.000   4.254  -0.000   0.000   7.930  -0.000
  0.000   0.000  -0.000  -0.000   4.254  -0.000  -0.000   7.930
 -0.000  -0.000   7.930   0.000  -0.000  14.795   0.000  -0.000
 -0.000  -0.000   0.000   7.930  -0.000   0.000  14.795  -0.000
  0.000   0.000  -0.000  -0.000   7.930  -0.000  -0.000  14.794
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.002   0.001   0.000  -0.000  -0.000
  0.001   0.002   2.894  -0.003  -0.000  -0.648   0.000  -0.000
 -0.002  -0.002  -0.003   2.893   0.001   0.000  -0.647  -0.000
 -0.000   0.001  -0.000   0.001   2.935   0.000  -0.000  -0.653
 -0.001   0.000  -0.648   0.000   0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.647  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   19360.13547-27340.06795 18171.22819    60.76926   -11.39613   125.77688
  Hartree 26513.60411-20079.40399 25659.07879    39.66177   -11.92392    81.97035
  E(xc)   -2177.21944 -2170.96091 -2175.84619     0.06504    -0.00510     0.09922
  Local  -53363.47176 40164.75263-51371.96619   -98.16531    22.25298  -203.44285
  n-local  3006.19462  3014.46346  2948.97137     0.70230     0.35994     1.66755
  augment  -400.13894  -403.66889  -384.78402    -0.05529     0.05861    -0.20821
  Kinetic  6812.28666  6501.53189  6891.69960    -2.55842    -0.38631    -4.89386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       13.7417252    -51.0027432      0.7325603      0.4193459     -1.0399339      0.9690803
  in kB        6.0953673    -22.6231020      0.3249391      0.1860077     -0.4612797      0.4298515
  external PRESSURE =      -5.4009319 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.350E-02 0.271E+02 0.157E+01   0.885E-02 -.271E+02 -.158E+01   -.146E-01 -.653E-01 0.672E-01   -.371E-05 0.855E-03 0.174E-03
   -.994E-03 -.170E+02 0.171E+01   0.801E-02 0.169E+02 -.170E+01   -.152E-01 0.781E-01 -.699E-01   0.835E-07 -.126E-02 0.476E-03
   0.501E-01 0.271E+02 0.163E+01   -.359E-01 -.271E+02 -.155E+01   -.203E-01 -.624E-01 -.113E+00   0.810E-06 0.914E-03 -.398E-03
   0.584E-01 -.173E+02 0.636E+00   -.464E-01 0.173E+02 -.711E+00   -.190E-01 0.645E-01 0.108E+00   0.252E-05 -.815E-03 0.687E-03
   -.416E+01 -.981E+02 0.248E+02   0.361E+01 0.974E+02 -.203E+02   0.481E+00 0.620E+00 -.473E+01   -.202E-03 0.836E-02 0.278E-03
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   -.172E+02 -.433E+03 0.830E+02   0.435E+02 0.441E+03 -.111E+03   -.265E+02 -.868E+01 0.277E+02   -.800E-03 0.203E-01 -.392E-02
   -.234E+02 -.437E+03 -.134E+03   0.492E+02 0.446E+03 0.163E+03   -.257E+02 -.900E+01 -.287E+02   -.144E-02 0.456E-02 -.444E-02
   -.260E+02 -.492E+03 0.636E+02   0.522E+02 0.501E+03 -.915E+02   -.263E+02 -.889E+01 0.280E+02   -.161E-02 0.130E-01 0.924E-02
   -.297E+02 -.501E+03 -.910E+02   0.556E+02 0.510E+03 0.119E+03   -.258E+02 -.889E+01 -.285E+02   -.475E-03 0.248E-01 -.131E-03
   0.489E+02 0.127E+03 0.314E+02   -.541E+02 -.131E+03 -.351E+02   0.544E+01 0.380E+01 0.406E+01   -.445E-03 -.578E-02 0.584E-03
   0.498E+02 0.133E+03 -.244E+02   -.557E+02 -.138E+03 0.283E+02   0.569E+01 0.442E+01 -.398E+01   0.151E-03 -.449E-02 0.293E-03
   0.508E+02 0.121E+03 0.258E+02   -.565E+02 -.125E+03 -.294E+02   0.568E+01 0.417E+01 0.382E+01   -.433E-03 -.487E-02 -.133E-02
   0.501E+02 0.124E+03 -.230E+02   -.559E+02 -.129E+03 0.266E+02   0.567E+01 0.430E+01 -.385E+01   -.251E-03 -.630E-02 -.271E-03
   0.514E+02 0.129E+03 0.204E+02   -.569E+02 -.133E+03 -.237E+02   0.564E+01 0.414E+01 0.367E+01   0.539E-04 -.152E-02 0.184E-03
   0.510E+02 0.127E+03 -.298E+02   -.567E+02 -.132E+03 0.334E+02   0.571E+01 0.425E+01 -.377E+01   0.227E-03 -.135E-02 0.930E-04
   0.519E+02 0.130E+03 0.281E+02   -.573E+02 -.134E+03 -.313E+02   0.563E+01 0.420E+01 0.363E+01   -.119E-03 -.594E-02 0.622E-03
   0.532E+02 0.131E+03 -.227E+02   -.591E+02 -.135E+03 0.262E+02   0.584E+01 0.412E+01 -.375E+01   0.112E-03 -.443E-02 0.258E-03
   0.525E+02 0.124E+03 0.239E+02   -.580E+02 -.128E+03 -.270E+02   0.565E+01 0.419E+01 0.355E+01   -.441E-04 -.492E-02 -.113E-02
   0.532E+02 0.122E+03 -.220E+02   -.590E+02 -.126E+03 0.255E+02   0.576E+01 0.418E+01 -.373E+01   -.222E-03 -.655E-02 -.344E-03
   0.520E+02 0.130E+03 0.198E+02   -.574E+02 -.134E+03 -.230E+02   0.563E+01 0.414E+01 0.354E+01   0.768E-04 -.170E-02 0.152E-03
   0.527E+02 0.126E+03 -.298E+02   -.584E+02 -.131E+03 0.332E+02   0.574E+01 0.419E+01 -.373E+01   -.139E-03 -.132E-02 0.563E-04
   0.493E+02 -.124E+03 -.178E+02   -.550E+02 0.128E+03 0.216E+02   0.563E+01 -.413E+01 -.398E+01   -.573E-03 0.800E-02 0.782E-03
   0.475E+02 -.124E+03 0.333E+02   -.531E+02 0.129E+03 -.371E+02   0.554E+01 -.438E+01 0.395E+01   -.583E-03 0.788E-02 -.772E-03
   0.494E+02 -.114E+03 -.279E+02   -.549E+02 0.118E+03 0.313E+02   0.561E+01 -.421E+01 -.373E+01   -.134E-03 0.254E-02 -.202E-02
   0.480E+02 -.122E+03 0.198E+02   -.537E+02 0.126E+03 -.235E+02   0.561E+01 -.431E+01 0.388E+01   0.178E-03 0.993E-03 -.910E-03
   0.515E+02 -.130E+03 -.293E+02   -.569E+02 0.135E+03 0.325E+02   0.564E+01 -.417E+01 -.362E+01   -.511E-04 0.213E-02 0.154E-02
   0.510E+02 -.132E+03 0.248E+02   -.566E+02 0.137E+03 -.284E+02   0.565E+01 -.424E+01 0.382E+01   -.193E-04 0.394E-02 0.107E-02
   0.524E+02 -.127E+03 -.165E+02   -.578E+02 0.131E+03 0.197E+02   0.559E+01 -.423E+01 -.360E+01   -.127E-03 0.791E-02 0.800E-03
   0.540E+02 -.119E+03 0.326E+02   -.596E+02 0.123E+03 -.361E+02   0.569E+01 -.413E+01 0.372E+01   -.308E-03 0.840E-02 -.467E-03
   0.537E+02 -.121E+03 -.260E+02   -.591E+02 0.125E+03 0.291E+02   0.566E+01 -.422E+01 -.348E+01   -.487E-04 0.290E-02 -.183E-02
   0.544E+02 -.118E+03 0.181E+02   -.601E+02 0.122E+03 -.216E+02   0.569E+01 -.421E+01 0.376E+01   -.241E-03 0.810E-03 -.833E-03
   0.523E+02 -.131E+03 -.280E+02   -.577E+02 0.135E+03 0.311E+02   0.564E+01 -.416E+01 -.351E+01   -.143E-04 0.227E-02 0.143E-02
   0.519E+02 -.132E+03 0.242E+02   -.576E+02 0.136E+03 -.276E+02   0.570E+01 -.421E+01 0.372E+01   -.168E-03 0.397E-02 0.117E-02
   0.446E+01 -.413E+02 0.732E+01   -.487E+01 0.453E+02 -.971E+01   0.370E+00 -.455E+01 0.266E+01   -.159E-03 -.109E-02 -.615E-02
   0.366E+02 -.131E+02 -.674E+02   -.398E+02 0.135E+02 0.713E+02   0.326E+01 -.460E+00 -.417E+01   0.222E-03 0.441E-03 -.339E-02
   -.583E+02 -.110E+02 -.447E+02   0.623E+02 0.110E+02 0.464E+02   -.462E+01 0.249E-01 -.182E+01   -.838E-03 0.449E-03 -.463E-02
   -.551E+02 -.216E+02 -.435E+02   0.589E+02 0.209E+02 0.452E+02   -.450E+01 0.735E+00 -.181E+01   -.802E-03 0.103E-02 -.428E-02
   0.392E+02 -.264E+02 -.664E+02   -.424E+02 0.262E+02 0.702E+02   0.328E+01 0.314E+00 -.415E+01   0.337E-03 0.740E-03 -.320E-02
   0.137E+02 0.190E+00 0.126E+02   -.146E+02 -.380E+01 -.152E+02   0.968E+00 0.417E+01 0.294E+01   0.341E-04 0.311E-02 -.562E-02
   -.553E+01 -.368E+02 -.131E+02   0.616E+01 0.406E+02 0.158E+02   -.778E+00 -.428E+01 -.306E+01   -.829E-03 -.438E-02 -.538E-02
   -.468E+02 -.796E+01 0.590E+02   0.502E+02 0.790E+01 -.619E+02   -.389E+01 0.238E-01 0.315E+01   -.118E-02 -.223E-02 -.120E-02
   0.497E+02 -.133E+02 0.513E+02   -.537E+02 0.141E+02 -.539E+02   0.426E+01 -.106E+01 0.292E+01   0.409E-03 -.312E-02 -.997E-03
   0.526E+02 -.244E+02 0.531E+02   -.566E+02 0.243E+02 -.558E+02   0.432E+01 0.265E+00 0.297E+01   0.473E-03 0.447E-02 -.107E-02
   -.441E+02 -.220E+02 0.598E+02   0.474E+02 0.217E+02 -.625E+02   -.382E+01 0.327E+00 0.309E+01   -.120E-02 0.443E-02 -.128E-02
   0.383E+01 0.606E+01 -.983E+01   -.376E+01 -.101E+02 0.124E+02   -.148E+00 0.454E+01 -.282E+01   -.684E-03 0.651E-02 -.508E-02
   -.389E+02 -.256E+02 0.239E+01   0.407E+02 0.278E+02 -.244E+01   -.179E+01 -.236E+01 0.853E-02   -.570E-03 -.948E-03 -.794E-02
   -.344E+02 -.840E+01 0.536E+01   0.359E+02 0.593E+01 -.557E+01   -.144E+01 0.260E+01 0.165E+00   -.625E-03 0.348E-02 -.738E-02
   0.728E+02 -.101E+03 -.115E+02   -.865E+02 0.102E+03 0.915E+00   0.135E+02 -.145E+01 0.967E+01   -.473E-02 0.404E-02 -.377E-01
   0.645E+02 -.857E+02 0.153E+01   -.749E+02 0.863E+02 0.984E+01   0.100E+02 -.447E+00 -.120E+02   -.843E-02 0.548E-02 -.323E-01
   -.133E+02 -.111E+03 -.134E+03   0.143E+02 0.115E+03 0.136E+03   -.324E+00 -.207E+01 -.188E+01   -.830E-03 -.192E-02 -.229E-01
   0.585E+01 -.375E+02 -.126E+03   -.533E+01 0.342E+02 0.128E+03   0.563E-02 0.189E+01 -.186E+01   -.153E-03 0.769E-02 -.216E-01
   0.708E+01 -.999E+02 0.124E+03   -.682E+01 0.103E+03 -.126E+03   0.354E-01 -.238E+01 0.201E+01   -.325E-02 -.444E-02 -.156E-01
   0.258E+02 -.327E+02 0.132E+03   -.259E+02 0.292E+02 -.134E+03   0.396E+00 0.232E+01 0.189E+01   -.374E-02 0.128E-01 -.155E-01
 -----------------------------------------------------------------------------------------------
   0.452E+03 0.257E+00 0.413E+01   -.199E-12 -.247E-11 -.199E-12   -.452E+03 -.599E-01 -.380E+01   -.340E-01 0.642E-01 -.238E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.008820     -0.010598      0.054678
      0.00000     12.39458      3.05075        -0.007745      0.026470     -0.059420
      1.93346     10.46111      5.78509        -0.005609     -0.018292     -0.038417
      1.93346     12.39458      1.68358        -0.006594      0.021500      0.033401
     -0.02589     18.19290      4.48729        -0.071969     -0.056791     -0.196150
     -0.03169      4.67497      2.98645        -0.013164      0.069878      0.193401
      1.91111     18.17898      5.75284         0.018777     -0.185132      0.219866
      1.90721      4.68290      1.72026        -0.010625      0.112482     -0.251748
     -0.03017      6.56935      4.42427        -0.023551     -0.018514     -0.126347
     -0.03072     16.29554      3.04816        -0.014636     -0.015262      0.134036
      1.89831      6.58633      5.76439         0.015802     -0.139644      0.200224
      1.89706     16.27442      1.70499         0.023293      0.108633     -0.206993
      0.00000     14.32804      4.41792        -0.021355      0.246825      0.032311
      0.00000      8.52765      3.05075        -0.018708     -0.204498     -0.051769
      1.93346     14.32804      5.78509        -0.024199      0.144365     -0.040174
      1.93346      8.52765      1.68358        -0.019422     -0.131522      0.034598
      0.00000     10.46111      9.88659        -0.008184     -0.018574      0.041616
      0.00000     12.39458      8.51942        -0.008372      0.019058     -0.039947
      1.93346     10.46111     11.25376        -0.008804     -0.022535     -0.034046
      1.93346     12.39458      7.15225        -0.007824      0.018085      0.034742
     -0.03173     18.18658      9.93425        -0.052564     -0.149383     -0.177148
     -0.02913      4.66839      8.47605        -0.039948      0.232206      0.141738
      1.90182     18.18595     11.21616        -0.025340     -0.194774      0.179451
      1.90404      4.67077      7.19155        -0.016956      0.206093     -0.173923
     -0.02891      6.58234      9.89949        -0.020006     -0.117945     -0.162173
     -0.03168     16.27457      8.50883        -0.016926      0.098716      0.155077
      1.90335      6.58538     11.23469        -0.002572     -0.135213      0.197250
      1.90409     16.26370      7.17751        -0.013644      0.146922     -0.205592
      0.00000     14.32804      9.88659        -0.023312      0.157968      0.055681
      0.00000      8.52765      8.51942        -0.018633     -0.156739     -0.044733
      1.93346     14.32804     11.25376        -0.022734      0.148202     -0.040313
      1.93346      8.52765      7.15225        -0.038158     -0.152281      0.033277
      0.00000     10.46111     15.35526        -0.007432     -0.019379      0.050154
      0.00000     12.39458     13.98809        -0.008083      0.021021     -0.044005
      1.93346     10.46111      0.31642        -0.008366     -0.007404     -0.038690
      1.93346     12.39458     12.62092        -0.009913      0.017802      0.043639
     -0.02851     18.18830     15.39452        -0.039390     -0.228893     -0.160329
     -0.02856      4.66763     13.94724        -0.020747      0.239786      0.142212
      1.90446     18.18612      0.27400        -0.038732     -0.198089      0.168641
      1.90514      4.66907     12.66103        -0.042391      0.217421     -0.161455
     -0.03105      6.58457     15.36656        -0.016682     -0.114499     -0.152414
     -0.03103     16.27236     13.97235        -0.008945      0.105155      0.175198
      1.90477      6.59433      0.28941        -0.016784     -0.158999      0.214017
      1.90236     16.26863     12.63950        -0.012217      0.132000     -0.200296
      0.00000     14.32804     15.35526        -0.021934      0.155846      0.051969
      0.00000      8.52765     13.98809        -0.021458     -0.140745     -0.069504
      1.93346     14.32804      0.31642        -0.042381      0.191257     -0.023542
      1.93346      8.52765     12.62092        -0.022232     -0.160725      0.048170
      3.86693     10.46111      4.41792        -0.008378     -0.005449      0.032658
      3.86693     12.39458      3.05075        -0.008695      0.017200     -0.034168
      5.80039     10.46111      5.78509        -0.010096     -0.018136     -0.039792
      5.80039     12.39458      1.68358        -0.010316      0.022112      0.035181
      3.84006     18.18439      4.45769        -0.073893     -0.248431     -0.188908
      3.83641      4.67614      3.01210        -0.031200      0.199231      0.172981
      5.76728     18.18522      5.74967        -0.104373     -0.233701      0.237095
      5.76563      4.68497      1.71671        -0.107455      0.131700     -0.191352
      3.83667      6.58972      4.43763        -0.029032     -0.145776     -0.186185
      3.83720     16.26956      3.02990        -0.010988      0.139171      0.197142
      5.77544      6.58558      5.76269        -0.045195     -0.134745      0.211343
      5.77749     16.27568      1.70406        -0.057521      0.104467     -0.210321
      3.86693     14.32804      4.41792        -0.018265      0.177921      0.032917
      3.86693      8.52765      3.05075        -0.021556     -0.143383     -0.053008
      5.80039     14.32804      5.78509        -0.018513      0.161260     -0.034973
      5.80039      8.52765      1.68358        -0.023760     -0.137098      0.039093
      3.86693     10.46111      9.88659        -0.008265     -0.015364      0.035573
      3.86693     12.39458      8.51942        -0.008524      0.015882     -0.035890
      5.80039     10.46111     11.25376        -0.007765     -0.023248     -0.034360
      5.80039     12.39458      7.15225        -0.008482      0.019976      0.037521
      3.83468     18.18755      9.92812        -0.054270     -0.216340     -0.164133
      3.83821      4.66905      8.47982        -0.042836      0.261054      0.135932
      5.76597     18.18575     11.21436        -0.038792     -0.204838      0.193599
      5.76965      4.66977      7.19007        -0.023888      0.211812     -0.162217
      3.83786      6.58570      9.90182        -0.019611     -0.137958     -0.173881
      3.83649     16.26711      8.50859        -0.008899      0.151916      0.162098
      5.77244      6.58507     11.23410        -0.023493     -0.131322      0.199221
      5.76953     16.26880      7.17477        -0.023717      0.124669     -0.201384
      3.86693     14.32804      9.88659        -0.018385      0.127280      0.076350
      3.86693      8.52765      8.51942        -0.018783     -0.163041     -0.052214
      5.80039     14.32804     11.25376        -0.019134      0.149113     -0.037247
      5.80039      8.52765      7.15225        -0.004804     -0.162846      0.030562
      3.86693     10.46111     15.35526        -0.008499     -0.017604      0.049509
      3.86693     12.39458     13.98809        -0.007957      0.015960     -0.039950
      5.80039     10.46111      0.31642        -0.008321     -0.008078     -0.041859
      5.80039     12.39458     12.62092        -0.007239      0.019025      0.043898
      3.83773     18.18858     15.39123        -0.040877     -0.283501     -0.142691
      3.83877      4.66783     13.94665        -0.014009      0.262089      0.140788
      5.77009     18.18697      0.27162        -0.040953     -0.217726      0.178630
      5.77231      4.66843     12.65973        -0.044869      0.216612     -0.157109
      3.83749      6.58986     15.36072        -0.044199     -0.154375     -0.132918
      3.83588     16.26900     13.97101        -0.007513      0.130766      0.181679
      5.76636      6.59375      0.28904        -0.012293     -0.135127      0.197958
      5.77014     16.26954     12.63917        -0.025698      0.126250     -0.198152
      3.86693     14.32804     15.35526        -0.020934      0.166453      0.067950
      3.86693      8.52765     13.98809        -0.019235     -0.101763     -0.103444
      5.80039     14.32804      0.31642         0.002429      0.195142     -0.023821
      5.80039      8.52765     12.62092        -0.016361     -0.163608      0.046408
      6.92656     24.98610      8.65563         0.704159     -0.063524      1.045060
     -0.07229      3.04737      3.50384        -0.120722      0.045933     -0.142118
      1.86771      3.07870      1.14168         0.367038      0.339886     -0.171652
     -0.06487      3.06481      9.04342         0.068912      0.070759      0.020285
      1.86304      3.07049      6.61172         0.159633      0.149099     -0.060604
     -0.06052      3.06763     14.52434        -0.072165     -0.026366     -0.073675
      1.86611      3.06787     12.08768         0.113325      0.089767     -0.039610
      3.80606      3.07412      3.59098        -0.070946      0.027878     -0.122732
      5.72909      3.07021      1.16019         0.144154      0.185053     -0.009170
      3.81118      3.07122      9.05983        -0.120478     -0.076427     -0.100043
      5.73294      3.06423      6.62241         0.098018      0.112775     -0.007410
      3.81161      3.07175     14.53209        -0.158683     -0.095270     -0.128757
      5.73348      3.06497     12.09020         0.079911      0.078487     -0.011052
     -0.06509     19.81875      3.96939         0.165489     -0.146281     -0.064135
      1.87216     19.77710      6.33504         0.209987     -0.153860      0.092727
     -0.06020     19.79190      9.36411        -0.007601     -0.068499      0.055116
      1.86155     19.78481     11.79691         0.139090     -0.138468      0.036132
     -0.05722     19.78931     14.81990        -0.077008      0.042949      0.075483
      1.86120     19.78669      0.85311         0.099994     -0.092516      0.016323
      3.80525     19.78353      3.87745        -0.093708      0.056479      0.102846
      5.71241     19.78657      6.32781         0.029966     -0.010065     -0.050165
      3.81473     19.78696      9.34793        -0.125229      0.047065      0.117415
      5.72445     19.78657     11.79212         0.072820     -0.090536     -0.014589
      3.81230     19.78576     14.81169        -0.163223      0.124133      0.122731
      5.73025     19.78766      0.84779         0.066394     -0.055722     -0.006817
      6.96328      2.58893      2.97425         0.192151      0.129902      0.391093
      1.18786      2.57865      1.62682        -0.254819     -0.118137     -0.054668
      6.96622      2.57829      8.56212         0.004420      0.014857      0.255058
      1.17034      2.57417      7.09243        -0.069698     -0.023736     -0.201021
      6.96326      2.57511     14.05187         0.139916      0.112395      0.341694
      1.16418      2.57458     12.56048        -0.025408      0.005460     -0.234827
      3.09722      2.57507      3.12377         0.142937      0.141944      0.344325
      5.01325      2.59356      1.62828        -0.054468     -0.017623     -0.218744
      3.09650      2.57061      8.60100         0.187809      0.155148      0.371707
      5.02266      2.57827      7.09158        -0.007952      0.010637     -0.247109
      3.09485      2.57353     14.07126         0.221532      0.173589      0.391534
      5.02483      2.57684     12.56047         0.009572      0.022547     -0.258004
      6.97475     20.29845      4.46857        -0.043981     -0.039970     -0.210064
      1.19549     20.28361      5.84280        -0.105814      0.011361      0.171861
      6.97106     20.28886      9.83980         0.093967     -0.089091     -0.302625
      1.17320     20.28409     11.31138        -0.050883      0.011944      0.215227
      6.96457     20.28564     15.28593         0.154355     -0.140633     -0.351336
      1.16452     20.28140      0.37261        -0.008600     -0.029081      0.239874
      3.09811     20.28841      4.34240         0.171002     -0.180402     -0.363000
      5.00205     20.27337      5.85360         0.080427     -0.095130      0.302048
      3.09710     20.29137      9.79819         0.195278     -0.168658     -0.375477
      5.02054     20.27811     11.31716         0.020154     -0.032497      0.262858
      3.09422     20.28563     15.26876         0.229184     -0.189438     -0.397001
      5.02425     20.28060      0.37729         0.031163     -0.051012      0.267527
      6.42019     27.08968     10.49328        -0.044711     -0.544078      0.263053
      5.81694     26.22024     11.94709         0.062477     -0.107880     -0.276706
      7.55948     26.12320     11.49586        -0.548699      0.030696     -0.101179
      7.38219     23.59603     11.41561        -0.611513      0.053629     -0.134265
      5.63990     23.70970     11.86426         0.097750      0.119387     -0.313181
      6.12409     22.86981     10.34590         0.031464      0.557780      0.334457
      6.23189     27.19797      7.12651        -0.145122     -0.445247     -0.287639
      6.95240     26.29091      5.75124        -0.512835     -0.036780      0.339786
      5.16285     26.51999      5.84912         0.243068     -0.238288      0.306730
      4.98151     23.88145      5.77250         0.277446      0.179882      0.328524
      6.78809     23.85957      5.68713        -0.579523      0.083761      0.394018
      5.93341     22.98523      7.01101        -0.081370      0.474326     -0.259057
      0.08755     26.19791      8.64111        -0.020271     -0.141018     -0.051786
      7.63941     23.66342      8.56571         0.022819      0.131206     -0.046152
      6.23634     24.98390     10.26286        -0.207424      0.205777     -0.972839
      5.97827     25.09356      7.24457        -0.341806      0.161472     -0.672298
      6.50513     26.13699     11.07527         0.633018      1.086407      0.570411
      6.33645     23.76148     10.99420         0.529348     -1.434368      0.635569
      6.07184     26.31069      6.46584         0.290234      0.994316     -0.445542
      5.90480     23.92368      6.40389         0.219878     -1.122951     -0.666750
 -----------------------------------------------------------------------------------
    total drift:                               -0.073842      0.261611      0.090870


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -893.5965047705 eV

  energy  without entropy=     -893.6276501606  energy(sigma->0) =     -893.60688657
 
 d Force = 0.3817763E+00[ 0.172E+00, 0.591E+00]  d Energy = 0.3848280E+00-0.305E-02
 d Force =-0.4137280E+03[-0.417E+03,-0.410E+03]  d Ewald  =-0.4137305E+03 0.250E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.1284216E+00  (-0.5799172E+01)
 number of electron     595.9999845 magnetization 
 augmentation part       -4.9214235 magnetization 

  free energy =  -0.893468076287E+03  energy without entropy=  -0.893498324827E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1751335E+00  (-0.1934505E+00)
 number of electron     595.9999848 magnetization 
 augmentation part       -4.9497092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  0.7986

  free energy =  -0.893643209761E+03  energy without entropy=  -0.893673823118E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.9768382E-02  (-0.3273046E-02)
 number of electron     595.9999848 magnetization 
 augmentation part       -4.9478112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4593
  1.0895  1.8292

  free energy =  -0.893633441379E+03  energy without entropy=  -0.893664549240E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.3488438E-02  (-0.3062581E-02)
 number of electron     595.9999848 magnetization 
 augmentation part       -4.9622579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3244
  1.9663  1.1004  0.9065

  free energy =  -0.893629952940E+03  energy without entropy=  -0.893661251013E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1229440E-02  (-0.1255205E-02)
 number of electron     595.9999848 magnetization 
 augmentation part       -4.9516564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2715
  2.1523  1.0913  1.0913  0.7510

  free energy =  -0.893631182380E+03  energy without entropy=  -0.893662466267E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.4937920E-04  (-0.5828458E-04)
 number of electron     595.9999848 magnetization 
 augmentation part       -4.9477151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2589
  2.2320  1.1155  1.1155  0.9156  0.9156

  free energy =  -0.893631231760E+03  energy without entropy=  -0.893662494153E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.1843822E-05  (-0.1078044E-04)
 number of electron     595.9999848 magnetization 
 augmentation part       -4.9492925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3467
  2.4525  1.4292  1.4292  0.8057  0.9817  0.9817

  free energy =  -0.893631229916E+03  energy without entropy=  -0.893662452145E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.2860025E-04  (-0.7672900E-05)
 number of electron     595.9999848 magnetization 
 augmentation part       -4.9499668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3032
  2.5265  1.4830  1.4830  0.8931  0.8931  0.9218  0.9218

  free energy =  -0.893631258516E+03  energy without entropy=  -0.893662482960E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.2051471E-04  (-0.1678230E-05)
 number of electron     595.9999848 magnetization 
 augmentation part       -4.9498697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2861
  2.5509  1.6889  0.9796  0.9796  1.1919  1.0352  1.0352  0.8277

  free energy =  -0.893631279031E+03  energy without entropy=  -0.893662476722E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2261477E-04  (-0.1211469E-05)
 number of electron     595.9999848 magnetization 
 augmentation part       -4.9499394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2762
  2.4992  1.8958  1.2465  1.2465  0.9575  0.9575  0.7960  0.9436  0.9436

  free energy =  -0.893631301645E+03  energy without entropy=  -0.893662505628E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.2039706E-04  (-0.5086632E-06)
 number of electron     595.9999848 magnetization 
 augmentation part       -4.9498014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3518
  2.5199  2.5199  1.4595  1.4595  0.9611  0.9611  0.9810  0.9810  0.8288  0.8459

  free energy =  -0.893631322043E+03  energy without entropy=  -0.893662520155E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.1931513E-04  (-0.3442126E-06)
 number of electron     595.9999848 magnetization 
 augmentation part       -4.9496596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4663
  3.6039  2.5236  1.5997  1.5997  1.1080  1.1080  0.9609  0.9609  0.9385  0.9385
  0.7875

  free energy =  -0.893631341358E+03  energy without entropy=  -0.893662537684E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.1520171E-04  (-0.6566078E-06)
 number of electron     595.9999848 magnetization 
 augmentation part       -4.9496352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4199
  3.7442  2.5412  1.5460  1.5460  1.0887  1.0887  0.9742  0.9742  0.9823  0.9823
  0.7852  0.7852

  free energy =  -0.893631356559E+03  energy without entropy=  -0.893662552049E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.3300702E-05  (-0.1871192E-06)
 number of electron     595.9999848 magnetization 
 augmentation part       -4.9496352 magnetization 

  free energy =  -0.893631359860E+03  energy without entropy=  -0.893662555244E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.5220       2 -87.5200       3 -87.5112       4 -87.5093       5 -87.5475
       6 -87.5440       7 -87.5303       8 -87.5365       9 -87.4039      10 -87.4060
      11 -87.3929      12 -87.3914      13 -87.5172      14 -87.5200      15 -87.5026
      16 -87.5050      17 -87.5102      18 -87.5097      19 -87.5090      20 -87.5080
      21 -87.5253      22 -87.5352      23 -87.5261      24 -87.5374      25 -87.3885
      26 -87.3832      27 -87.3908      28 -87.3838      29 -87.5004      30 -87.5053
      31 -87.4992      32 -87.5080      33 -87.5104      34 -87.5077      35 -87.5083
      36 -87.5080      37 -87.5307      38 -87.5403      39 -87.5358      40 -87.5425
      41 -87.3885      42 -87.3813      43 -87.3897      44 -87.3822      45 -87.5000
      46 -87.5028      47 -87.5070      48 -87.5037      49 -87.5106      50 -87.5091
      51 -87.5116      52 -87.5101      53 -87.5380      54 -87.5455      55 -87.5360
      56 -87.5486      57 -87.3826      58 -87.3801      59 -87.3902      60 -87.3875
      61 -87.5033      62 -87.5052      63 -87.5030      64 -87.5089      65 -87.5118
      66 -87.5091      67 -87.5088      68 -87.5083      69 -87.5290      70 -87.5378
      71 -87.5239      72 -87.5389      73 -87.3851      74 -87.3742      75 -87.3899
      76 -87.3805      77 -87.4966      78 -87.5101      79 -87.4982      80 -87.5085
      81 -87.5116      82 -87.5121      83 -87.5099      84 -87.5075      85 -87.5358
      86 -87.5411      87 -87.5314      88 -87.5428      89 -87.3819      90 -87.3789
      91 -87.3895      92 -87.3796      93 -87.5078      94 -87.5001      95 -87.5061
      96 -87.5036      97 -86.7912      98 -74.4542      99 -74.4693     100 -74.5153
     101 -74.5075     102 -74.5230     103 -74.5168     104 -74.5156     105 -74.5170
     106 -74.5295     107 -74.5140     108 -74.5348     109 -74.5184     110 -74.4849
     111 -74.4752     112 -74.4772     113 -74.4750     114 -74.5159     115 -74.5120
     116 -74.5262     117 -74.5275     118 -74.5055     119 -74.4840     120 -74.5353
     121 -74.5105     122 -38.5637     123 -38.7093     124 -38.5842     125 -38.6488
     126 -38.5126     127 -38.6311     128 -38.5086     129 -38.6182     130 -38.5019
     131 -38.6101     132 -38.4851     133 -38.6084     134 -38.6151     135 -38.6736
     136 -38.5028     137 -38.5990     138 -38.5051     139 -38.6200     140 -38.5152
     141 -38.5572     142 -38.4701     143 -38.5574     144 -38.4883     145 -38.5955
     146 -35.1939     147 -35.0540     148 -34.7039     149 -34.7035     150 -35.0622
     151 -35.2891     152 -35.4580     153 -35.0572     154 -35.2487     155 -35.2567
     156 -35.0319     157 -35.4089     158 -33.8899     159 -33.8829     160 -66.3320
     161 -66.7815     162 -52.5547     163 -52.6230     164 -52.8425     165 -52.8461
 
 
 
 E-fermi :   1.7436     XC(G=0):  -6.8630     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0347      2.00000
      2     -19.0288      2.00000
      3     -19.0192      2.00000
      4     -19.0119      2.00000
      5     -19.0066      2.00000
      6     -18.9782      2.00000
      7     -18.7999      2.00000
      8     -18.7970      2.00000
      9     -18.7944      2.00000
     10     -18.7902      2.00000
     11     -18.7886      2.00000
     12     -18.7729      2.00000
     13     -18.7633      2.00000
     14     -18.7585      2.00000
     15     -18.7564      2.00000
     16     -18.7517      2.00000
     17     -18.7406      2.00000
     18     -18.7208      2.00000
     19     -18.6166      2.00000
     20     -18.6048      2.00000
     21     -18.6033      2.00000
     22     -18.5910      2.00000
     23     -18.5713      2.00000
     24     -18.5653      2.00000
     25     -16.2783      2.00000
     26     -15.9195      2.00000
     27     -11.0294      2.00000
     28     -10.8106      2.00000
     29     -10.0880      2.00000
     30      -9.7228      2.00000
     31      -9.6195      2.00000
     32      -9.6184      2.00000
     33      -9.2798      2.00000
     34      -9.2782      2.00000
     35      -9.2092      2.00000
     36      -9.2021      2.00000
     37      -8.8218      2.00000
     38      -8.8183      2.00000
     39      -8.5649      2.00000
     40      -8.4616      2.00000
     41      -8.3299      2.00000
     42      -8.3251      2.00000
     43      -8.2423      2.00000
     44      -8.2416      2.00000
     45      -8.1014      2.00000
     46      -8.1001      2.00000
     47      -8.0598      2.00000
     48      -8.0555      2.00000
     49      -7.9152      2.00000
     50      -7.9140      2.00000
     51      -7.9137      2.00000
     52      -7.9119      2.00000
     53      -7.8954      2.00000
     54      -7.8910      2.00000
     55      -7.8907      2.00000
     56      -7.8493      2.00000
     57      -7.8463      2.00000
     58      -7.8232      2.00000
     59      -7.8190      2.00000
     60      -7.6775      2.00000
     61      -7.6732      2.00000
     62      -7.6702      2.00000
     63      -7.6682      2.00000
     64      -7.5011      2.00000
     65      -7.4868      2.00000
     66      -7.4099      2.00000
     67      -7.4041      2.00000
     68      -7.3923      2.00000
     69      -7.3899      2.00000
     70      -7.2510      2.00000
     71      -7.0900      2.00000
     72      -7.0737      2.00000
     73      -7.0157      2.00000
     74      -7.0111      2.00000
     75      -7.0036      2.00000
     76      -6.9969      2.00000
     77      -6.7387      2.00000
     78      -6.7353      2.00000
     79      -6.6672      2.00000
     80      -6.6516      2.00000
     81      -6.6477      2.00000
     82      -6.6432      2.00000
     83      -6.6325      2.00000
     84      -6.6200      2.00000
     85      -6.5255      2.00000
     86      -6.5169      2.00000
     87      -6.4436      2.00000
     88      -6.4419      2.00000
     89      -6.4405      2.00000
     90      -6.4357      2.00000
     91      -6.2537      2.00000
     92      -5.9508      2.00000
     93      -5.8142      2.00000
     94      -5.8094      2.00000
     95      -5.7635      2.00000
     96      -5.7615      2.00000
     97      -5.7593      2.00000
     98      -5.7575      2.00000
     99      -5.7558      2.00000
    100      -5.7465      2.00000
    101      -5.6921      2.00000
    102      -5.6774      2.00000
    103      -5.4852      2.00000
    104      -5.4808      2.00000
    105      -5.4152      2.00000
    106      -5.1959      2.00000
    107      -5.1777      2.00000
    108      -5.1734      2.00000
    109      -5.1698      2.00000
    110      -5.1671      2.00000
    111      -5.0977      2.00000
    112      -5.0862      2.00000
    113      -4.9735      2.00000
    114      -4.9730      2.00000
    115      -4.9714      2.00000
    116      -4.9713      2.00000
    117      -4.9090      2.00000
    118      -4.8759      2.00000
    119      -4.8729      2.00000
    120      -4.8688      2.00000
    121      -4.8656      2.00000
    122      -4.8249      2.00000
    123      -4.8236      2.00000
    124      -4.8191      2.00000
    125      -4.8134      2.00000
    126      -4.7470      2.00000
    127      -4.7462      2.00000
    128      -4.7105      2.00000
    129      -4.7072      2.00000
    130      -4.6733      2.00000
    131      -4.6388      2.00000
    132      -4.6265      2.00000
    133      -4.6105      2.00000
    134      -4.5296      2.00000
    135      -4.2970      2.00000
    136      -4.2933      2.00000
    137      -4.2777      2.00000
    138      -4.1115      2.00000
    139      -4.1047      2.00000
    140      -3.9597      2.00000
    141      -3.9594      2.00000
    142      -3.8736      2.00000
    143      -3.8723      2.00000
    144      -3.8235      2.00000
    145      -3.6079      2.00000
    146      -3.6037      2.00000
    147      -3.3228      2.00000
    148      -3.3125      2.00000
    149      -3.2973      2.00000
    150      -3.2603      2.00000
    151      -3.2152      2.00000
    152      -3.1539      2.00000
    153      -3.0444      2.00000
    154      -3.0378      2.00000
    155      -2.9336      2.00000
    156      -2.9209      2.00000
    157      -2.7498      2.00000
    158      -2.7473      2.00000
    159      -2.7451      2.00000
    160      -2.7433      2.00000
    161      -2.7040      2.00000
    162      -2.7008      2.00000
    163      -2.6972      2.00000
    164      -2.6942      2.00000
    165      -2.6678      2.00000
    166      -2.4935      2.00000
    167      -2.4876      2.00000
    168      -2.4700      2.00000
    169      -2.4621      2.00000
    170      -2.4302      2.00000
    171      -2.4261      2.00000
    172      -2.3116      2.00000
    173      -2.3040      2.00000
    174      -2.2924      2.00000
    175      -2.2849      2.00000
    176      -2.2571      2.00000
    177      -2.2503      2.00000
    178      -2.2402      2.00000
    179      -2.1399      2.00000
    180      -2.1371      2.00000
    181      -2.1293      2.00000
    182      -2.1063      2.00000
    183      -2.1034      2.00000
    184      -2.0966      2.00000
    185      -2.0890      2.00000
    186      -2.0422      2.00000
    187      -2.0365      2.00000
    188      -2.0318      2.00000
    189      -2.0286      2.00000
    190      -1.9744      2.00000
    191      -1.9573      2.00000
    192      -1.9526      2.00000
    193      -1.9439      2.00000
    194      -1.9373      2.00000
    195      -1.9322      2.00000
    196      -1.9260      2.00000
    197      -1.9211      2.00000
    198      -1.9151      2.00000
    199      -1.8903      2.00000
    200      -1.8795      2.00000
    201      -1.8503      2.00000
    202      -1.8446      2.00000
    203      -1.8375      2.00000
    204      -1.7506      2.00000
    205      -1.7424      2.00000
    206      -1.7380      2.00000
    207      -1.7332      2.00000
    208      -1.7311      2.00000
    209      -1.7295      2.00000
    210      -1.6857      2.00000
    211      -1.6832      2.00000
    212      -1.6823      2.00000
    213      -1.6790      2.00000
    214      -1.6767      2.00000
    215      -1.6738      2.00000
    216      -1.6303      2.00000
    217      -1.6043      2.00000
    218      -1.5942      2.00000
    219      -1.5384      2.00000
    220      -1.2999      2.00000
    221      -1.2918      2.00000
    222      -1.2147      2.00000
    223      -1.1170      2.00000
    224      -1.1150      2.00000
    225      -1.1001      2.00000
    226      -1.0994      2.00000
    227      -1.0738      2.00000
    228      -1.0393      2.00000
    229      -0.9972      2.00000
    230      -0.9916      2.00000
    231      -0.9895      2.00000
    232      -0.9883      2.00000
    233      -0.9176      2.00000
    234      -0.9162      2.00000
    235      -0.8781      2.00000
    236      -0.8741      2.00000
    237      -0.8058      2.00000
    238      -0.6949      2.00000
    239      -0.6932      2.00000
    240      -0.6737      2.00000
    241      -0.6731      2.00000
    242      -0.6709      2.00000
    243      -0.6695      2.00000
    244      -0.6604      2.00000
    245      -0.6594      2.00000
    246      -0.6567      2.00000
    247      -0.3753      2.00000
    248      -0.3727      2.00000
    249      -0.2781      2.00000
    250      -0.2756      2.00000
    251      -0.2745      2.00000
    252      -0.2736      2.00000
    253      -0.2681      2.00000
    254      -0.2652      2.00000
    255      -0.2639      2.00000
    256      -0.2040      2.00000
    257      -0.2021      2.00000
    258      -0.1953      2.00000
    259      -0.1944      2.00000
    260      -0.0575      2.00000
    261       0.0152      2.00000
    262       0.0169      2.00000
    263       0.0172      2.00000
    264       0.0214      2.00000
    265       0.0230      2.00000
    266       0.0272      2.00000
    267       0.0403      2.00000
    268       0.0447      2.00000
    269       0.2719      2.00000
    270       0.2744      2.00000
    271       0.2757      2.00000
    272       0.2767      2.00000
    273       0.3210      2.00000
    274       0.3975      2.00000
    275       0.3983      2.00000
    276       0.4558      2.00000
    277       0.4568      2.00000
    278       0.4909      2.00000
    279       0.4916      2.00000
    280       0.5666      2.00000
    281       0.5669      2.00000
    282       0.6934      2.00000
    283       0.7246      2.00000
    284       0.8397      2.00000
    285       0.8433      2.00000
    286       0.9128      2.00000
    287       0.9139      2.00000
    288       0.9201      2.00000
    289       1.0519      2.00001
    290       1.0584      2.00001
    291       1.0619      2.00002
    292       1.0682      2.00002
    293       1.0736      2.00002
    294       1.3296      2.01267
    295       1.3558      2.01938
    296       1.5149      2.06865
    297       1.5830      1.98168
    298       1.6215      1.84949
    299       2.4527     -0.00001
    300       2.5271     -0.00000
    301       2.5340     -0.00000
    302       2.5599     -0.00000
    303       2.6567     -0.00000
    304       2.6686     -0.00000
    305       2.7430     -0.00000
    306       2.7657     -0.00000
    307       2.7664     -0.00000
    308       2.9992     -0.00000
    309       3.0024     -0.00000
    310       3.1822     -0.00000
    311       3.2102     -0.00000
    312       3.3281     -0.00000
    313       3.3325     -0.00000
    314       3.3616     -0.00000
    315       3.3635     -0.00000
    316       3.4790     -0.00000
    317       3.4804     -0.00000
    318       3.5316     -0.00000
    319       3.5341     -0.00000
    320       3.5494     -0.00000
    321       3.5661     -0.00000
    322       3.5981     -0.00000
    323       3.6002     -0.00000
    324       3.6033     -0.00000
    325       3.6038     -0.00000
    326       3.6637     -0.00000
    327       3.6771     -0.00000
    328       3.6806     -0.00000
    329       3.6857     -0.00000
    330       3.6893     -0.00000
    331       3.7270     -0.00000
    332       3.7302     -0.00000
    333       3.7996     -0.00000
    334       3.8027     -0.00000
    335       3.8065     -0.00000
    336       3.8115     -0.00000
    337       3.8127     -0.00000
    338       3.8152     -0.00000
    339       3.8819     -0.00000
    340       3.8840     -0.00000
    341       3.9349     -0.00000
    342       3.9380     -0.00000
    343       4.1027     -0.00000
    344       4.1921     -0.00000
    345       4.1954     -0.00000
    346       4.1997     -0.00000
    347       4.2111     -0.00000
    348       4.2192     -0.00000
    349       4.2280     -0.00000
    350       4.2900     -0.00000
    351       4.2922     -0.00000
    352       4.2959     -0.00000
    353       4.3013     -0.00000
    354       4.3133     -0.00000
    355       4.4912     -0.00000
    356       4.5274     -0.00000
    357       4.6257     -0.00000
    358       4.6421     -0.00000
    359       4.6433     -0.00000
    360       4.6454     -0.00000
    361       4.6471     -0.00000
    362       4.7638     -0.00000
    363       4.8009     -0.00000
    364       4.8090     -0.00000
    365       4.8363     -0.00000
    366       4.8416     -0.00000
    367       4.8437     -0.00000
    368       4.8569     -0.00000
    369       4.9690     -0.00000
    370       4.9756     -0.00000
    371       4.9818     -0.00000
    372       4.9838     -0.00000
    373       5.0425     -0.00000
    374       5.0444     -0.00000
    375       5.0749     -0.00000
    376       5.1081     -0.00000
    377       5.1120     -0.00000
    378       5.2138     -0.00000
    379       5.2241     -0.00000
    380       5.2255     -0.00000
    381       5.2310     -0.00000
    382       5.2354     -0.00000
    383       5.2528     -0.00000
    384       5.2582     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9642      2.00000
      2     -18.9613      2.00000
      3     -18.9543      2.00000
      4     -18.9463      2.00000
      5     -18.9415      2.00000
      6     -18.9383      2.00000
      7     -18.9331      2.00000
      8     -18.9328      2.00000
      9     -18.9282      2.00000
     10     -18.9267      2.00000
     11     -18.9064      2.00000
     12     -18.9010      2.00000
     13     -18.6649      2.00000
     14     -18.6519      2.00000
     15     -18.6498      2.00000
     16     -18.6494      2.00000
     17     -18.6444      2.00000
     18     -18.6418      2.00000
     19     -18.6388      2.00000
     20     -18.6324      2.00000
     21     -18.6279      2.00000
     22     -18.6151      2.00000
     23     -18.6075      2.00000
     24     -18.6047      2.00000
     25     -16.2783      2.00000
     26     -15.9195      2.00000
     27     -11.0293      2.00000
     28     -10.8106      2.00000
     29      -9.5597      2.00000
     30      -9.5592      2.00000
     31      -9.2090      2.00000
     32      -9.2048      2.00000
     33      -9.2026      2.00000
     34      -9.1174      2.00000
     35      -9.1163      2.00000
     36      -9.1154      2.00000
     37      -9.1148      2.00000
     38      -8.7899      2.00000
     39      -8.7880      2.00000
     40      -8.7870      2.00000
     41      -8.7845      2.00000
     42      -8.7122      2.00000
     43      -8.7050      2.00000
     44      -8.4616      2.00000
     45      -8.3655      2.00000
     46      -8.3596      2.00000
     47      -8.3567      2.00000
     48      -8.3552      2.00000
     49      -8.1169      2.00000
     50      -8.1119      2.00000
     51      -7.9414      2.00000
     52      -7.9354      2.00000
     53      -7.9344      2.00000
     54      -7.9305      2.00000
     55      -7.8378      2.00000
     56      -7.8369      2.00000
     57      -7.8366      2.00000
     58      -7.8356      2.00000
     59      -7.7028      2.00000
     60      -7.6991      2.00000
     61      -7.6970      2.00000
     62      -7.6931      2.00000
     63      -7.4919      2.00000
     64      -7.4872      2.00000
     65      -7.4487      2.00000
     66      -7.4478      2.00000
     67      -7.4452      2.00000
     68      -7.4439      2.00000
     69      -7.4378      2.00000
     70      -7.4373      2.00000
     71      -7.4360      2.00000
     72      -7.4351      2.00000
     73      -6.9014      2.00000
     74      -6.8947      2.00000
     75      -6.8917      2.00000
     76      -6.8869      2.00000
     77      -6.8489      2.00000
     78      -6.8468      2.00000
     79      -6.7324      2.00000
     80      -6.7316      2.00000
     81      -6.7202      2.00000
     82      -6.7037      2.00000
     83      -6.6871      2.00000
     84      -6.6858      2.00000
     85      -6.6738      2.00000
     86      -6.6591      2.00000
     87      -6.6384      2.00000
     88      -6.3554      2.00000
     89      -6.3539      2.00000
     90      -6.1920      2.00000
     91      -6.1906      2.00000
     92      -5.8283      2.00000
     93      -5.8261      2.00000
     94      -5.7256      2.00000
     95      -5.7204      2.00000
     96      -5.7171      2.00000
     97      -5.7123      2.00000
     98      -5.7120      2.00000
     99      -5.7034      2.00000
    100      -5.6480      2.00000
    101      -5.6409      2.00000
    102      -5.6374      2.00000
    103      -5.6233      2.00000
    104      -5.3318      2.00000
    105      -5.3254      2.00000
    106      -5.3193      2.00000
    107      -5.3113      2.00000
    108      -5.1936      2.00000
    109      -5.1171      2.00000
    110      -5.1106      2.00000
    111      -4.9086      2.00000
    112      -4.7531      2.00000
    113      -4.7525      2.00000
    114      -4.7506      2.00000
    115      -4.7495      2.00000
    116      -4.7446      2.00000
    117      -4.7407      2.00000
    118      -4.7394      2.00000
    119      -4.7370      2.00000
    120      -4.6128      2.00000
    121      -4.5298      2.00000
    122      -4.4045      2.00000
    123      -4.4037      2.00000
    124      -4.4025      2.00000
    125      -4.4013      2.00000
    126      -4.3779      2.00000
    127      -4.3717      2.00000
    128      -4.3679      2.00000
    129      -4.3670      2.00000
    130      -4.3229      2.00000
    131      -4.3105      2.00000
    132      -4.2791      2.00000
    133      -4.0294      2.00000
    134      -4.0231      2.00000
    135      -4.0161      2.00000
    136      -4.0078      2.00000
    137      -3.7903      2.00000
    138      -3.7864      2.00000
    139      -3.7796      2.00000
    140      -3.7747      2.00000
    141      -3.7734      2.00000
    142      -3.7581      2.00000
    143      -3.4018      2.00000
    144      -3.3931      2.00000
    145      -3.3892      2.00000
    146      -3.3882      2.00000
    147      -3.3845      2.00000
    148      -3.3820      2.00000
    149      -3.2958      2.00000
    150      -2.9509      2.00000
    151      -2.9421      2.00000
    152      -2.9247      2.00000
    153      -2.9050      2.00000
    154      -2.8963      2.00000
    155      -2.8725      2.00000
    156      -2.8703      2.00000
    157      -2.8678      2.00000
    158      -2.8658      2.00000
    159      -2.8280      2.00000
    160      -2.8267      2.00000
    161      -2.8258      2.00000
    162      -2.8239      2.00000
    163      -2.7496      2.00000
    164      -2.7439      2.00000
    165      -2.7421      2.00000
    166      -2.7371      2.00000
    167      -2.6683      2.00000
    168      -2.6295      2.00000
    169      -2.6241      2.00000
    170      -2.4722      2.00000
    171      -2.4714      2.00000
    172      -2.4335      2.00000
    173      -2.2605      2.00000
    174      -2.2575      2.00000
    175      -2.2553      2.00000
    176      -2.2546      2.00000
    177      -2.2462      2.00000
    178      -2.1770      2.00000
    179      -2.1714      2.00000
    180      -2.1629      2.00000
    181      -2.1475      2.00000
    182      -2.1370      2.00000
    183      -2.1096      2.00000
    184      -2.0913      2.00000
    185      -2.0822      2.00000
    186      -2.0749      2.00000
    187      -2.0679      2.00000
    188      -2.0591      2.00000
    189      -2.0242      2.00000
    190      -2.0183      2.00000
    191      -2.0115      2.00000
    192      -2.0091      2.00000
    193      -2.0043      2.00000
    194      -1.9944      2.00000
    195      -1.9909      2.00000
    196      -1.9876      2.00000
    197      -1.9480      2.00000
    198      -1.9465      2.00000
    199      -1.9409      2.00000
    200      -1.9406      2.00000
    201      -1.9131      2.00000
    202      -1.8976      2.00000
    203      -1.8817      2.00000
    204      -1.8740      2.00000
    205      -1.8314      2.00000
    206      -1.8249      2.00000
    207      -1.8137      2.00000
    208      -1.8066      2.00000
    209      -1.7987      2.00000
    210      -1.7826      2.00000
    211      -1.7711      2.00000
    212      -1.7639      2.00000
    213      -1.7476      2.00000
    214      -1.7447      2.00000
    215      -1.7373      2.00000
    216      -1.7355      2.00000
    217      -1.6966      2.00000
    218      -1.6925      2.00000
    219      -1.6898      2.00000
    220      -1.6863      2.00000
    221      -1.6747      2.00000
    222      -1.5341      2.00000
    223      -1.5320      2.00000
    224      -1.5056      2.00000
    225      -1.5039      2.00000
    226      -1.4468      2.00000
    227      -1.4452      2.00000
    228      -1.4433      2.00000
    229      -1.4414      2.00000
    230      -1.2307      2.00000
    231      -1.2296      2.00000
    232      -1.2293      2.00000
    233      -1.2273      2.00000
    234      -1.2133      2.00000
    235      -1.2056      2.00000
    236      -1.2004      2.00000
    237      -1.0309      2.00000
    238      -1.0292      2.00000
    239      -0.8995      2.00000
    240      -0.8958      2.00000
    241      -0.8923      2.00000
    242      -0.8901      2.00000
    243      -0.8413      2.00000
    244      -0.8376      2.00000
    245      -0.8365      2.00000
    246      -0.8342      2.00000
    247      -0.8122      2.00000
    248      -0.8081      2.00000
    249      -0.7871      2.00000
    250      -0.7841      2.00000
    251      -0.6722      2.00000
    252      -0.6674      2.00000
    253      -0.4270      2.00000
    254      -0.4259      2.00000
    255      -0.4248      2.00000
    256      -0.4229      2.00000
    257      -0.3677      2.00000
    258      -0.3672      2.00000
    259      -0.3638      2.00000
    260      -0.3633      2.00000
    261      -0.2813      2.00000
    262      -0.2792      2.00000
    263      -0.2776      2.00000
    264      -0.2770      2.00000
    265      -0.2396      2.00000
    266      -0.2293      2.00000
    267      -0.1619      2.00000
    268      -0.1601      2.00000
    269       0.0528      2.00000
    270       0.0593      2.00000
    271       0.0621      2.00000
    272       0.0642      2.00000
    273       0.1454      2.00000
    274       0.1529      2.00000
    275       0.2374      2.00000
    276       0.2461      2.00000
    277       0.2478      2.00000
    278       0.2499      2.00000
    279       0.2599      2.00000
    280       0.2635      2.00000
    281       0.2699      2.00000
    282       0.2744      2.00000
    283       0.4879      2.00000
    284       0.4897      2.00000
    285       0.4926      2.00000
    286       0.4943      2.00000
    287       0.7427      2.00000
    288       0.7479      2.00000
    289       0.7702      2.00000
    290       0.7717      2.00000
    291       0.7736      2.00000
    292       0.7762      2.00000
    293       0.8788      2.00000
    294       0.8807      2.00000
    295       0.8836      2.00000
    296       0.8866      2.00000
    297       1.0620      2.00002
    298       1.5169      2.06803
    299       2.7409     -0.00000
    300       2.7487     -0.00000
    301       2.9864     -0.00000
    302       2.9898     -0.00000
    303       3.2828     -0.00000
    304       3.2903     -0.00000
    305       3.3922     -0.00000
    306       3.3978     -0.00000
    307       3.4252     -0.00000
    308       3.4384     -0.00000
    309       3.4410     -0.00000
    310       3.4424     -0.00000
    311       3.5859     -0.00000
    312       3.5874     -0.00000
    313       3.5884     -0.00000
    314       3.5894     -0.00000
    315       3.7479     -0.00000
    316       3.7539     -0.00000
    317       3.7543     -0.00000
    318       3.7544     -0.00000
    319       3.7812     -0.00000
    320       3.7865     -0.00000
    321       3.7912     -0.00000
    322       3.7931     -0.00000
    323       3.8501     -0.00000
    324       3.8519     -0.00000
    325       4.0511     -0.00000
    326       4.0599     -0.00000
    327       4.0635     -0.00000
    328       4.0656     -0.00000
    329       4.2820     -0.00000
    330       4.2849     -0.00000
    331       4.2854     -0.00000
    332       4.2902     -0.00000
    333       4.3742     -0.00000
    334       4.3784     -0.00000
    335       4.4424     -0.00000
    336       4.4451     -0.00000
    337       4.4711     -0.00000
    338       4.4816     -0.00000
    339       4.5872     -0.00000
    340       4.5951     -0.00000
    341       4.6075     -0.00000
    342       4.6102     -0.00000
    343       4.6153     -0.00000
    344       4.6172     -0.00000
    345       4.6787     -0.00000
    346       4.6808     -0.00000
    347       4.6822     -0.00000
    348       4.6850     -0.00000
    349       4.7082     -0.00000
    350       4.7214     -0.00000
    351       4.9224     -0.00000
    352       4.9257     -0.00000
    353       4.9277     -0.00000
    354       4.9294     -0.00000
    355       5.1185     -0.00000
    356       5.1223     -0.00000
    357       5.1238     -0.00000
    358       5.1310     -0.00000
    359       5.1532     -0.00000
    360       5.1570     -0.00000
    361       5.1840     -0.00000
    362       5.1898     -0.00000
    363       5.1938     -0.00000
    364       5.1945     -0.00000
    365       5.1964     -0.00000
    366       5.2006     -0.00000
    367       5.2083     -0.00000
    368       5.2178     -0.00000
    369       5.2482     -0.00000
    370       5.2534     -0.00000
    371       5.2557     -0.00000
    372       5.2599     -0.00000
    373       5.4202     -0.00000
    374       5.4232     -0.00000
    375       5.5219     -0.00000
    376       5.5284     -0.00000
    377       5.5313     -0.00000
    378       5.5341     -0.00000
    379       5.5398     -0.00000
    380       5.6109     -0.00000
    381       5.6208     -0.00000
    382       5.6220     -0.00000
    383       5.6247     -0.00000
    384       5.6269     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.916  26.395  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.395  36.834  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.253   0.000  -0.000   7.929   0.000  -0.000
 -0.000  -0.000   0.000   4.253  -0.000   0.000   7.930  -0.000
  0.000   0.000  -0.000  -0.000   4.253  -0.000  -0.000   7.929
 -0.000  -0.000   7.929   0.000  -0.000  14.793   0.000  -0.000
 -0.000  -0.000   0.000   7.930  -0.000   0.000  14.793  -0.000
  0.000   0.000  -0.000  -0.000   7.929  -0.000  -0.000  14.792
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.002   0.001   0.000  -0.000  -0.000
  0.001   0.002   2.895  -0.003  -0.000  -0.648   0.000  -0.000
 -0.002  -0.002  -0.003   2.893   0.001   0.000  -0.647  -0.000
 -0.000   0.001  -0.000   0.001   2.936  -0.000  -0.000  -0.653
 -0.001   0.000  -0.648   0.000  -0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.647  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   19467.77308-27531.76095 18427.34212    61.06713   -15.42959   127.51538
  Hartree 26672.34634-20291.71144 25890.01756    39.49782   -13.02769    82.07212
  E(xc)   -2177.41758 -2171.13462 -2175.94482     0.06610    -0.00233     0.09174
  Local  -53640.71035 40575.57336-51856.89676   -98.03117    26.67042  -204.95819
  n-local  3004.53421  3017.31164  2950.39449     0.61495     0.31288     1.80348
  augment  -399.32155  -404.00570  -384.91259    -0.05839     0.09008    -0.21540
  Kinetic  6821.10920  6497.18183  6887.94467    -2.53907    -0.24119    -4.95380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       10.6643531    -46.1948745      0.2956775      0.6173731     -1.6274162      1.3553308
  in kB        4.7303485    -20.4904931      0.1311526      0.2738460     -0.7218671      0.6011792
  external PRESSURE =      -5.2096640 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.499E-02 0.272E+02 0.157E+01   0.106E-01 -.271E+02 -.158E+01   -.156E-01 -.675E-01 0.660E-01   -.871E-06 0.905E-05 -.221E-04
   -.134E-02 -.170E+02 0.170E+01   0.888E-02 0.169E+02 -.169E+01   -.162E-01 0.752E-01 -.691E-01   -.215E-05 -.351E-04 0.134E-04
   0.492E-01 0.271E+02 0.162E+01   -.336E-01 -.271E+02 -.154E+01   -.220E-01 -.610E-01 -.114E+00   0.133E-05 0.661E-05 -.443E-04
   0.557E-01 -.173E+02 0.644E+00   -.427E-01 0.173E+02 -.721E+00   -.205E-01 0.622E-01 0.109E+00   0.669E-06 -.290E-04 0.337E-04
   -.436E+01 -.994E+02 0.237E+02   0.379E+01 0.987E+02 -.192E+02   0.475E+00 0.614E+00 -.466E+01   0.125E-04 -.244E-03 0.104E-03
   -.393E+01 0.115E+03 -.264E+01   0.340E+01 -.114E+03 -.180E+01   0.522E+00 -.714E+00 0.461E+01   0.435E-04 -.132E-03 0.139E-03
   -.497E+01 -.933E+02 0.101E+02   0.425E+01 0.928E+02 -.143E+02   0.752E+00 0.273E+00 0.437E+01   0.989E-05 0.227E-03 0.166E-03
   -.477E+01 0.117E+03 0.704E+01   0.406E+01 -.116E+03 -.281E+01   0.695E+00 -.476E+00 -.443E+01   -.145E-04 0.405E-03 0.209E-03
   -.853E-01 0.117E+03 0.784E+00   0.336E-01 -.117E+03 -.885E+00   0.266E-01 0.390E+00 0.222E-01   0.896E-05 0.157E-03 -.294E-04
   0.241E-02 -.109E+03 0.880E+01   -.412E-01 0.110E+03 -.874E+01   0.238E-01 -.401E+00 0.396E-01   -.698E-05 -.185E-03 0.138E-04
   0.417E+00 0.114E+03 0.625E+01   -.402E+00 -.115E+03 -.612E+01   0.144E-01 0.289E+00 0.349E-01   -.632E-05 0.171E-03 0.311E-05
   0.545E+00 -.111E+03 0.186E+00   -.518E+00 0.111E+03 -.305E+00   0.997E-03 -.349E+00 -.588E-01   -.113E-04 -.169E-03 -.382E-04
   -.224E+00 -.595E+02 0.498E+01   0.228E+00 0.593E+02 -.468E+01   -.266E-01 0.396E+00 -.248E+00   -.620E-05 -.736E-04 0.158E-04
   -.217E+00 0.708E+02 0.662E+00   0.229E+00 -.707E+02 -.919E+00   -.327E-01 -.328E+00 0.186E+00   -.150E-05 0.585E-04 -.285E-05
   -.166E+00 -.576E+02 0.318E+01   0.164E+00 0.574E+02 -.333E+01   -.240E-01 0.254E+00 0.994E-01   -.127E-05 -.479E-04 0.226E-04
   -.175E+00 0.712E+02 0.110E+01   0.180E+00 -.711E+02 -.956E+00   -.267E-01 -.242E+00 -.923E-01   0.377E-05 0.425E-04 0.770E-05
   -.605E-02 0.271E+02 -.675E+00   0.121E-01 -.271E+02 0.619E+00   -.153E-01 -.609E-01 0.965E-01   -.127E-05 -.362E-04 -.262E-04
   -.410E-02 -.146E+02 0.382E+00   0.994E-02 0.146E+02 -.323E+00   -.153E-01 0.593E-01 -.960E-01   -.208E-05 0.496E-04 -.339E-04
   0.471E-02 0.271E+02 -.119E+01   -.309E-02 -.271E+02 0.126E+01   -.114E-01 -.599E-01 -.103E+00   0.796E-06 -.478E-04 -.768E-05
   0.220E-01 -.148E+02 0.126E+01   -.163E-01 0.148E+02 -.133E+01   -.146E-01 0.485E-01 0.103E+00   -.565E-06 0.200E-04 -.333E-04
   -.476E+01 -.847E+02 -.211E+01   0.419E+01 0.842E+02 0.636E+01   0.516E+00 0.309E+00 -.437E+01   -.138E-04 -.439E-03 0.133E-03
   -.391E+01 0.101E+03 -.312E+01   0.335E+01 -.100E+03 -.114E+01   0.525E+00 -.214E+00 0.433E+01   0.154E-04 -.108E-03 0.157E-03
   -.481E+01 -.917E+02 -.146E+02   0.414E+01 0.913E+02 0.104E+02   0.652E+00 0.226E+00 0.434E+01   -.150E-04 -.164E-03 0.111E-03
   -.402E+01 0.104E+03 0.850E+01   0.335E+01 -.103E+03 -.426E+01   0.658E+00 -.283E+00 -.434E+01   -.147E-04 0.131E-04 0.412E-04
   -.482E-01 0.112E+03 -.440E+01   0.122E-01 -.113E+03 0.426E+01   0.201E-01 0.291E+00 0.135E-01   0.313E-05 0.865E-04 0.507E-04
   -.251E+00 -.973E+02 0.364E+01   0.215E+00 0.977E+02 -.347E+01   0.186E-01 -.287E+00 -.534E-01   -.750E-05 -.144E-03 0.770E-04
   0.125E+00 0.114E+03 -.623E+00   -.140E+00 -.114E+03 0.743E+00   0.170E-01 0.253E+00 0.408E-01   -.285E-05 0.837E-04 -.452E-07
   0.202E+00 -.984E+02 0.157E+01   -.180E+00 0.988E+02 -.171E+01   -.316E-01 -.270E+00 -.364E-01   -.132E-05 -.138E-03 0.790E-04
   -.275E+00 -.557E+02 -.893E+00   0.276E+00 0.556E+02 0.108E+01   -.255E-01 0.231E+00 -.109E+00   -.499E-05 0.949E-04 0.679E-05
   -.210E+00 0.686E+02 -.233E+00   0.218E+00 -.685E+02 0.407E-01   -.281E-01 -.255E+00 0.130E+00   0.101E-05 -.252E-04 0.104E-04
   -.206E+00 -.569E+02 -.346E+01   0.211E+00 0.568E+02 0.329E+01   -.291E-01 0.239E+00 0.113E+00   -.295E-05 0.108E-03 -.912E-05
   -.224E+00 0.691E+02 0.191E+01   0.202E+00 -.689E+02 -.173E+01   -.196E-01 -.277E+00 -.128E+00   -.182E-06 0.183E-04 -.493E-06
   -.454E-02 0.270E+02 -.108E+01   0.127E-01 -.270E+02 0.102E+01   -.167E-01 -.670E-01 0.109E+00   -.216E-05 -.326E-04 0.438E-04
   -.715E-02 -.164E+02 -.189E+01   0.132E-01 0.164E+02 0.196E+01   -.152E-01 0.520E-01 -.104E+00   -.294E-05 0.464E-04 0.232E-04
   0.183E-01 0.269E+02 -.197E+00   -.151E-01 -.269E+02 0.272E+00   -.129E-01 -.393E-01 -.111E+00   0.997E-06 -.183E-04 0.397E-04
   -.162E-02 -.157E+02 -.215E+01   -.101E-02 0.157E+02 0.208E+01   -.841E-02 0.503E-01 0.113E+00   0.278E-06 0.659E-04 0.107E-04
   -.320E+01 -.110E+03 -.561E+01   0.262E+01 0.109E+03 0.983E+01   0.549E+00 0.200E+00 -.430E+01   -.761E-05 -.968E-04 -.562E-04
   -.321E+01 0.113E+03 -.107E+02   0.263E+01 -.113E+03 0.649E+01   0.568E+00 -.185E+00 0.429E+01   -.624E-06 0.233E-03 -.692E-04
   -.386E+01 -.113E+03 -.589E+01   0.319E+01 0.112E+03 0.168E+01   0.620E+00 0.279E+00 0.431E+01   -.770E-05 -.142E-04 -.454E-04
   -.379E+01 0.110E+03 -.425E+01   0.316E+01 -.109E+03 0.850E+01   0.581E+00 -.218E+00 -.433E+01   -.656E-05 0.264E-03 -.711E-04
   0.998E-01 0.119E+03 -.489E+01   -.123E+00 -.119E+03 0.471E+01   0.521E-02 0.260E+00 0.667E-01   -.214E-05 0.185E-03 -.460E-04
   -.102E-01 -.107E+03 -.427E+01   -.161E-01 0.107E+03 0.442E+01   0.217E-01 -.314E+00 -.477E-02   -.656E-05 -.928E-04 -.812E-04
   0.278E-02 0.119E+03 0.244E+01   -.173E-01 -.119E+03 -.227E+01   0.181E-02 0.263E+00 0.221E-02   0.274E-05 0.189E-03 -.165E-04
   0.418E-01 -.104E+03 -.976E+01   -.532E-01 0.104E+03 0.963E+01   -.958E-03 -.259E+00 -.358E-01   -.459E-05 -.780E-04 -.354E-04
   -.235E+00 -.615E+02 -.193E+01   0.234E+00 0.613E+02 0.211E+01   -.226E-01 0.255E+00 -.118E+00   -.275E-05 0.215E-04 -.336E-04
   -.236E+00 0.705E+02 -.226E+01   0.236E+00 -.704E+02 0.209E+01   -.227E-01 -.206E+00 0.836E-01   -.420E-06 -.529E-04 0.520E-05
   -.205E+00 -.625E+02 -.138E+01   0.184E+00 0.623E+02 0.118E+01   -.243E-01 0.345E+00 0.164E+00   -.218E-05 -.362E-04 -.225E-04
   -.161E+00 0.700E+02 -.141E+01   0.167E+00 -.699E+02 0.160E+01   -.294E-01 -.270E+00 -.115E+00   0.959E-06 -.776E-04 0.714E-05
   0.513E-02 0.270E+02 0.152E+01   0.830E-03 -.270E+02 -.159E+01   -.154E-01 -.540E-01 0.101E+00   0.570E-06 0.747E-05 -.234E-04
   0.301E-02 -.168E+02 0.176E+01   0.269E-02 0.168E+02 -.169E+01   -.156E-01 0.589E-01 -.101E+00   0.175E-05 -.368E-04 0.143E-04
   -.475E-01 0.271E+02 0.162E+01   0.459E-01 -.271E+02 -.154E+01   -.969E-02 -.611E-01 -.112E+00   -.186E-05 0.776E-05 -.438E-04
   -.557E-01 -.173E+02 0.645E+00   0.543E-01 0.173E+02 -.720E+00   -.101E-01 0.596E-01 0.108E+00   -.109E-05 -.293E-04 0.329E-04
   -.171E+01 -.996E+02 0.187E+02   0.113E+01 0.990E+02 -.145E+02   0.502E+00 0.239E+00 -.427E+01   -.180E-04 -.179E-03 0.119E-03
   -.228E+01 0.115E+03 0.267E+01   0.164E+01 -.114E+03 -.681E+01   0.608E+00 -.364E+00 0.425E+01   -.363E-04 0.360E-03 -.101E-03
   -.287E+01 -.902E+02 0.105E+02   0.230E+01 0.896E+02 -.148E+02   0.463E+00 0.277E+00 0.439E+01   -.179E-05 -.370E-03 -.737E-04
   -.173E+01 0.116E+03 0.887E+01   0.121E+01 -.115E+03 -.459E+01   0.393E+00 -.578E+00 -.442E+01   0.159E-05 0.643E-03 0.251E-03
   0.316E+00 0.116E+03 0.702E+00   -.330E+00 -.116E+03 -.893E+00   -.142E-01 0.280E+00 0.409E-01   -.102E-04 0.192E-03 -.388E-04
   0.292E+00 -.108E+03 0.890E+01   -.312E+00 0.109E+03 -.873E+01   0.106E-01 -.301E+00 -.912E-02   0.349E-05 -.193E-03 0.172E-04
   -.132E+00 0.114E+03 0.617E+01   0.888E-01 -.114E+03 -.606E+01   -.105E-01 0.297E+00 0.632E-01   0.525E-05 0.182E-03 0.102E-04
   -.250E+00 -.110E+03 0.259E+00   0.193E+00 0.111E+03 -.378E+00   -.572E-02 -.358E+00 -.594E-01   0.107E-04 -.169E-03 -.372E-04
   -.157E+00 -.593E+02 0.437E+01   0.169E+00 0.592E+02 -.420E+01   -.306E-01 0.275E+00 -.111E+00   0.498E-05 -.796E-04 0.178E-04
   -.169E+00 0.707E+02 0.117E+01   0.172E+00 -.706E+02 -.131E+01   -.260E-01 -.219E+00 0.729E-01   0.819E-06 0.552E-04 -.344E-05
   -.234E+00 -.575E+02 0.307E+01   0.241E+00 0.574E+02 -.324E+01   -.278E-01 0.279E+00 0.124E+00   0.485E-06 -.373E-04 0.252E-04
   -.254E+00 0.712E+02 0.113E+01   0.252E+00 -.710E+02 -.967E+00   -.229E-01 -.263E+00 -.104E+00   -.519E-05 0.397E-04 0.129E-05
   0.746E-02 0.271E+02 -.673E+00   -.807E-03 -.271E+02 0.620E+00   -.161E-01 -.787E-01 0.869E-01   0.545E-06 -.366E-04 -.248E-04
   0.372E-02 -.146E+02 0.380E+00   0.264E-02 0.145E+02 -.316E+00   -.159E-01 0.584E-01 -.973E-01   0.158E-05 0.478E-04 -.348E-04
   -.357E-02 0.271E+02 -.119E+01   0.146E-01 -.271E+02 0.126E+01   -.200E-01 -.593E-01 -.104E+00   -.928E-06 -.452E-04 -.650E-05
   -.208E-01 -.148E+02 0.126E+01   0.280E-01 0.148E+02 -.133E+01   -.166E-01 0.499E-01 0.104E+00   -.818E-07 0.237E-04 -.344E-04
   0.908E-01 -.867E+02 -.293E+01   -.646E+00 0.861E+02 0.716E+01   0.504E+00 0.198E+00 -.432E+01   -.204E-05 -.374E-03 0.948E-04
   -.162E+01 0.101E+03 -.211E+01   0.105E+01 -.101E+03 -.206E+01   0.532E+00 -.150E+00 0.422E+01   -.177E-04 0.179E-03 0.377E-04
   -.269E+01 -.879E+02 -.156E+02   0.205E+01 0.873E+02 0.114E+02   0.608E+00 0.227E+00 0.435E+01   0.180E-04 -.264E-03 0.675E-04
   -.312E+01 0.102E+03 0.966E+01   0.251E+01 -.101E+03 -.539E+01   0.587E+00 -.300E+00 -.436E+01   0.141E-04 0.968E-04 0.672E-04
   0.324E+00 0.112E+03 -.444E+01   -.348E+00 -.113E+03 0.428E+01   0.518E-02 0.287E+00 0.283E-01   -.366E-05 0.964E-04 0.446E-04
   0.470E+00 -.975E+02 0.347E+01   -.504E+00 0.979E+02 -.331E+01   0.236E-01 -.218E+00 -.371E-01   0.474E-05 -.146E-03 0.663E-04
   0.151E+00 0.113E+03 -.713E+00   -.167E+00 -.114E+03 0.830E+00   -.636E-02 0.262E+00 0.484E-01   0.226E-05 0.834E-04 0.318E-05
   0.187E+00 -.977E+02 0.177E+01   -.221E+00 0.982E+02 -.192E+01   0.110E-01 -.327E+00 -.240E-01   0.846E-06 -.156E-03 0.646E-04
   -.140E+00 -.555E+02 -.111E+01   0.146E+00 0.555E+02 0.126E+01   -.256E-01 0.160E+00 -.500E-01   0.407E-05 0.901E-04 0.785E-05
   -.159E+00 0.686E+02 -.144E+00   0.168E+00 -.685E+02 -.691E-02   -.287E-01 -.241E+00 0.806E-01   -.181E-05 -.274E-04 0.107E-04
   -.195E+00 -.568E+02 -.350E+01   0.202E+00 0.566E+02 0.333E+01   -.270E-01 0.243E+00 0.119E+00   0.224E-05 0.114E-03 -.678E-05
   -.182E+00 0.691E+02 0.194E+01   0.206E+00 -.689E+02 -.175E+01   -.297E-01 -.290E+00 -.134E+00   -.682E-06 0.221E-04 -.113E-05
   0.698E-02 0.270E+02 -.107E+01   -.212E-02 -.269E+02 0.102E+01   -.143E-01 -.703E-01 0.105E+00   0.137E-05 -.341E-04 0.433E-04
   0.867E-02 -.165E+02 -.190E+01   -.745E-03 0.164E+02 0.195E+01   -.169E-01 0.753E-01 -.856E-01   0.179E-05 0.456E-04 0.232E-04
   -.205E-01 0.269E+02 -.205E+00   0.292E-01 -.269E+02 0.273E+00   -.179E-01 -.449E-01 -.108E+00   -.138E-05 -.207E-04 0.420E-04
   0.104E-02 -.157E+02 -.216E+01   0.129E-01 0.157E+02 0.208E+01   -.222E-01 0.477E-01 0.115E+00   -.320E-06 0.675E-04 0.919E-05
   -.187E+01 -.110E+03 -.579E+01   0.132E+01 0.109E+03 0.996E+01   0.517E+00 0.975E-01 -.422E+01   0.420E-05 0.656E-05 -.102E-03
   -.230E+01 0.114E+03 -.998E+01   0.172E+01 -.113E+03 0.578E+01   0.576E+00 -.129E+00 0.426E+01   -.682E-05 0.271E-03 -.793E-04
   -.364E+01 -.112E+03 -.616E+01   0.302E+01 0.112E+03 0.195E+01   0.575E+00 0.217E+00 0.431E+01   0.120E-04 -.168E-04 -.539E-04
   -.324E+01 0.109E+03 -.414E+01   0.261E+01 -.108E+03 0.840E+01   0.574E+00 -.242E+00 -.435E+01   0.977E-05 0.215E-03 -.944E-04
   0.369E+00 0.119E+03 -.495E+01   -.373E+00 -.119E+03 0.477E+01   -.458E-01 0.181E+00 0.907E-01   0.272E-05 0.187E-03 -.406E-04
   0.338E+00 -.107E+03 -.422E+01   -.363E+00 0.107E+03 0.436E+01   0.221E-01 -.286E+00 0.588E-02   0.563E-05 -.965E-04 -.837E-04
   0.173E+00 0.119E+03 0.243E+01   -.209E+00 -.119E+03 -.227E+01   0.261E-01 0.311E+00 0.406E-02   -.929E-05 0.202E-03 -.105E-04
   0.209E+00 -.103E+03 -.997E+01   -.235E+00 0.103E+03 0.982E+01   -.191E-02 -.286E+00 -.146E-01   0.419E-05 -.744E-04 -.434E-04
   -.184E+00 -.614E+02 -.201E+01   0.186E+00 0.613E+02 0.216E+01   -.248E-01 0.237E+00 -.607E-01   0.158E-05 0.181E-04 -.346E-04
   -.172E+00 0.702E+02 -.205E+01   0.176E+00 -.701E+02 0.191E+01   -.244E-01 -.112E+00 0.166E-01   -.395E-06 -.524E-04 0.638E-05
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 -----------------------------------------------------------------------------------------------
   0.447E+03 0.671E+00 0.364E+01   0.107E-13 -.254E-11 0.227E-12   -.447E+03 -.371E+00 -.354E+01   -.219E-02 0.252E-02 -.883E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.009342     -0.010206      0.054470
      0.00000     12.39458      3.05075        -0.008108      0.024903     -0.058580
      1.93346     10.46111      5.78509        -0.005824     -0.017596     -0.036698
      1.93346     12.39458      1.68358        -0.006918      0.020275      0.031665
     -0.02702     18.18596      4.48561        -0.089957     -0.077197     -0.157061
     -0.03478      4.68146      2.98917        -0.006384      0.019563      0.164108
      1.90895     18.17303      5.75577         0.035213     -0.238006      0.158093
      1.90409      4.68962      1.71840        -0.007065      0.133208     -0.198348
     -0.03262      6.57488      4.42255        -0.024503     -0.026311     -0.079437
     -0.03306     16.28931      3.04966        -0.014413      0.006376      0.098119
      1.89520      6.59261      5.76526         0.030308     -0.169422      0.167691
      1.89410     16.26840      1.70433         0.028358      0.134438     -0.178576
      0.00000     14.32804      4.41792        -0.022198      0.211529      0.049848
      0.00000      8.52765      3.05075        -0.019630     -0.172867     -0.070923
      1.93346     14.32804      5.78509        -0.025009      0.109742     -0.058504
      1.93346      8.52765      1.68358        -0.020249     -0.097326      0.052193
      0.00000     10.46111      9.88659        -0.008638     -0.018097      0.039879
      0.00000     12.39458      8.51942        -0.008917      0.017611     -0.037784
      1.93346     10.46111     11.25376        -0.009239     -0.021749     -0.032224
      1.93346     12.39458      7.15225        -0.008351      0.016681      0.033196
     -0.03345     18.18106      9.93155        -0.054222     -0.225279     -0.115438
     -0.03097      4.67283      8.47990        -0.043111      0.330735      0.063468
      1.89958     18.18088     11.21908        -0.020437     -0.268606      0.117037
      1.90176      4.67606      7.18867        -0.011590      0.273668     -0.095343
     -0.03120      6.58867      9.89816        -0.015303     -0.146104     -0.124887
     -0.03416     16.26786      8.51026        -0.016718      0.132694      0.117161
      1.90097      6.59182     11.23568         0.002410     -0.165571      0.160999
      1.90164     16.25696      7.17712        -0.009338      0.176724     -0.169492
      0.00000     14.32804      9.88659        -0.024196      0.119598      0.074953
      0.00000      8.52765      8.51942        -0.019135     -0.121244     -0.063282
      1.93346     14.32804     11.25376        -0.023512      0.112745     -0.058326
      1.93346      8.52765      7.15225        -0.040775     -0.118553      0.050102
      0.00000     10.46111     15.35526        -0.007892     -0.018575      0.048105
      0.00000     12.39458     13.98809        -0.008529      0.019666     -0.041983
      1.93346     10.46111      0.31642        -0.009017     -0.006498     -0.037099
      1.93346     12.39458     12.62092        -0.010455      0.016581      0.041855
     -0.03011     18.18346     15.39100        -0.035273     -0.332294     -0.081541
     -0.03051      4.67219     13.95082        -0.009722      0.342975      0.066750
      1.90272     18.18089      0.27695        -0.043924     -0.283408      0.100048
      1.90344      4.67408     12.65804        -0.049291      0.303113     -0.088330
     -0.03360      6.59114     15.36497        -0.017446     -0.140941     -0.115463
     -0.03348     16.26596     13.97339        -0.003903      0.135755      0.141263
      1.90214      6.60070      0.29020        -0.012103     -0.181185      0.171700
      1.90002     16.26210     12.63865        -0.011728      0.167257     -0.168958
      0.00000     14.32804     15.35526        -0.022839      0.120219      0.069217
      0.00000      8.52765     13.98809        -0.022199     -0.102957     -0.089411
      1.93346     14.32804      0.31642        -0.044023      0.159637     -0.039086
      1.93346      8.52765     12.62092        -0.023123     -0.126350      0.065891
      3.86693     10.46111      4.41792        -0.008887     -0.004526      0.030080
      3.86693     12.39458      3.05075        -0.009270      0.015776     -0.031640
      5.80039     10.46111      5.78509        -0.010713     -0.017480     -0.037653
      5.80039     12.39458      1.68358        -0.010938      0.021074      0.033170
      3.83896     18.17916      4.45460        -0.076860     -0.358224     -0.106490
      3.83437      4.68158      3.01516        -0.024889      0.284080      0.103103
      5.76613     18.17985      5.75271        -0.105710     -0.335629      0.163774
      5.76443      4.69162      1.71409        -0.127922      0.153468     -0.145102
      3.83438      6.59608      4.43660        -0.027493     -0.167837     -0.150732
      3.83491     16.26319      3.03069        -0.009097      0.163527      0.162121
      5.77370      6.59196      5.76350        -0.053294     -0.164091      0.179043
      5.77593     16.26983      1.70332        -0.062016      0.127233     -0.178954
      3.86693     14.32804      4.41792        -0.018590      0.143840      0.049126
      3.86693      8.52765      3.05075        -0.022314     -0.108766     -0.070100
      5.80039     14.32804      5.78509        -0.019615      0.128554     -0.050810
      5.80039      8.52765      1.68358        -0.024940     -0.102330      0.055927
      3.86693     10.46111      9.88659        -0.008814     -0.014475      0.033231
      3.86693     12.39458      8.51942        -0.008940      0.014492     -0.033624
      5.80039     10.46111     11.25376        -0.008327     -0.022421     -0.032393
      5.80039     12.39458      7.15225        -0.008768      0.018788      0.035354
      3.83298     18.18286      9.92536        -0.050946     -0.326802     -0.093747
      3.83674      4.67356      8.48345        -0.044270      0.371544      0.043895
      5.76396     18.18062     11.21720        -0.034828     -0.288661      0.126134
      5.76797      4.67491      7.18700        -0.022271      0.284844     -0.087817
      3.83561      6.59195      9.90059        -0.018092     -0.162745     -0.134457
      3.83424     16.26059      8.50997        -0.009215      0.183667      0.128028
      5.77036      6.59152     11.23500        -0.021893     -0.161471      0.164339
      5.76721     16.26276      7.17388        -0.022434      0.151105     -0.169547
      3.86693     14.32804      9.88659        -0.019201      0.089471      0.095464
      3.86693      8.52765      8.51942        -0.019243     -0.129514     -0.070559
      5.80039     14.32804     11.25376        -0.019918      0.114040     -0.054572
      5.80039      8.52765      7.15225        -0.004779     -0.129110      0.047255
      3.86693     10.46111     15.35526        -0.008860     -0.016786      0.047482
      3.86693     12.39458     13.98809        -0.008351      0.014529     -0.037709
      5.80039     10.46111      0.31642        -0.008664     -0.007081     -0.039712
      5.80039     12.39458     12.62092        -0.007692      0.017813      0.041885
      3.83604     18.18419     15.38755        -0.037069     -0.411445     -0.052246
      3.83706      4.67233     13.94990        -0.004151      0.379673      0.060332
      5.76859     18.18185      0.27438        -0.047601     -0.311111      0.106658
      5.77103      4.67333     12.65656        -0.053945      0.304324     -0.087216
      3.83521      6.59632     15.35899        -0.049278     -0.190064     -0.089693
      3.83344     16.26270     13.97200        -0.002786      0.161013      0.149988
      5.76393      6.60028      0.28974        -0.009424     -0.159190      0.158938
      5.76792     16.26318     12.63817        -0.027194      0.159803     -0.166056
      3.86693     14.32804     15.35526        -0.021943      0.132723      0.085720
      3.86693      8.52765     13.98809        -0.020268     -0.062632     -0.123780
      5.80039     14.32804      0.31642         0.002666      0.164012     -0.038718
      5.80039      8.52765     12.62092        -0.016799     -0.129655      0.063841
      6.93087     24.98561      8.65251         0.923182     -0.080195      1.351213
     -0.07609      3.05520      3.51462         0.217299      0.286074      0.087922
      1.86196      3.09153      1.13038         0.545146      0.412443     -0.297198
     -0.06607      3.07844      9.05857        -0.007992     -0.096095     -0.010500
      1.85960      3.08393      6.59784         0.195057      0.075264     -0.097816
     -0.06074      3.08233     14.54049        -0.255849     -0.281214     -0.173802
      1.86350      3.08139     12.07371         0.114818     -0.016906     -0.051479
      3.80568      3.08935      3.60691        -0.259559     -0.221710     -0.228236
      5.72866      3.08302      1.14692         0.109689      0.117585      0.002544
      3.81134      3.08645      9.07596        -0.327618     -0.365901     -0.210631
      5.73142      3.07751      6.60848         0.066466     -0.007116     -0.003400
      3.81199      3.08728     14.54856        -0.390785     -0.400915     -0.252686
      5.73178      3.07840     12.07601         0.046682     -0.050445     -0.001876
     -0.06905     19.80579      3.95562         0.262598     -0.158555     -0.134408
      1.86663     19.76450      6.34686         0.415983     -0.229389      0.248210
     -0.06185     19.77714      9.34799        -0.125406      0.115387      0.121407
      1.85806     19.77134     11.81098         0.177009     -0.071040      0.074334
     -0.05786     19.77393     14.80359        -0.255844      0.304635      0.171071
      1.85828     19.77288      0.86719         0.098102      0.020243      0.025231
      3.80449     19.76756      3.86167        -0.288655      0.341121      0.206573
      5.71309     19.77169      6.34064        -0.107571      0.211401     -0.104642
      3.81475     19.77160      9.33172        -0.326664      0.320316      0.223195
      5.72272     19.77251     11.80624         0.027858      0.044387     -0.028216
      3.81241     19.76991     14.79521        -0.396573      0.443795      0.238593
      5.72845     19.77359      0.86173         0.023282      0.092361     -0.021393
      6.97509      2.59154      2.98981        -0.138809     -0.079069      0.151238
      1.19673      2.58022      1.61333        -0.423431     -0.229850      0.061455
      6.97338      2.57960      8.57343         0.079876      0.081303      0.317275
      1.17819      2.57590      7.07984        -0.102424     -0.033674     -0.187926
      6.96903      2.57593     14.06209         0.316599      0.254108      0.471754
      1.17148      2.57630     12.54819        -0.023173      0.020391     -0.246848
      3.10268      2.57596      3.13416         0.324123      0.293267      0.474129
      5.01975      2.59642      1.61642        -0.022906      0.013963     -0.243560
      3.10188      2.57128      8.61121         0.390092      0.319828      0.514073
      5.02942      2.58017      7.07951         0.022762      0.045841     -0.276667
      3.09991      2.57425     14.08107         0.445778      0.352097      0.549275
      5.03164      2.57866     12.54847         0.045268      0.060226     -0.292040
      6.98253     20.29573      4.45486        -0.130909      0.005550     -0.151416
      1.20590     20.28171      5.85684        -0.302603      0.145501      0.038034
      6.97752     20.28728      9.82888         0.210075     -0.186630     -0.390448
      1.18148     20.28230     11.32391        -0.087047      0.027775      0.200849
      6.97008     20.28432     15.27546         0.329320     -0.283389     -0.479074
      1.17196     20.27968      0.38462        -0.003225     -0.049162      0.253766
      3.10330     20.28760      4.33201         0.360890     -0.344593     -0.499824
      5.00743     20.27177      5.86544         0.210133     -0.203991      0.394857
      3.10238     20.29053      9.78752         0.391096     -0.328138     -0.509953
      5.02729     20.27620     11.32934         0.065050     -0.074682      0.302729
      3.09907     20.28481     15.25878         0.453452     -0.369451     -0.554465
      5.03110     20.27892      0.38923         0.075593     -0.098843      0.306515
      6.41812     27.09120     10.49470        -0.046683     -0.583325      0.266235
      5.81105     26.21692     11.94909         0.144664     -0.132583     -0.412134
      7.56214     26.13199     11.50529        -0.691329      0.007324     -0.173383
      7.38363     23.58597     11.42459        -0.752820      0.101803     -0.206646
      5.63449     23.71357     11.86677         0.181243      0.141922     -0.446710
      6.12149     22.86811     10.34715         0.035404      0.600332      0.343760
      6.22845     27.20029      7.12498        -0.147776     -0.478066     -0.291544
      6.95389     26.30119      5.74160        -0.659237     -0.075024      0.482864
      5.15534     26.51571      5.84751         0.392484     -0.301257      0.436671
      4.97446     23.88679      5.77091         0.436959      0.212312      0.464638
      6.78814     23.84958      5.67672        -0.715683      0.133471      0.536166
      5.92955     22.98305      7.00909        -0.078658      0.508461     -0.260774
      0.08764     26.20233      8.64202        -0.020312     -0.163027     -0.066288
      7.63976     23.65946      8.56636         0.027745      0.146424     -0.059824
      6.24923     24.98298     10.26067        -0.270942      0.209331     -0.969109
      5.99380     25.09219      7.24808        -0.558979      0.186215     -1.080518
      6.50449     26.13541     11.07390         0.715568      1.196791      0.775581
      6.33578     23.76310     10.99298         0.598524     -1.575737      0.829857
      6.07170     26.30882      6.46754         0.301079      1.113125     -0.651741
      5.90487     23.92516      6.40560         0.206625     -1.229095     -0.877441
 -----------------------------------------------------------------------------------
    total drift:                               -0.097092      0.302537      0.091942


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -893.6313598601 eV

  energy  without entropy=     -893.6625552436  energy(sigma->0) =     -893.64175832
 
 d Force = 0.3489930E-01[-0.993E-03, 0.708E-01]  d Energy = 0.3485509E-01 0.442E-04
 d Force =-0.1720587E+03[-0.173E+03,-0.171E+03]  d Ewald  =-0.1720588E+03 0.917E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3972436E-01  (-0.9327511E+01)
 number of electron     595.9999815 magnetization 
 augmentation part       -4.8785354 magnetization 

  free energy =  -0.893671080919E+03  energy without entropy=  -0.893698038118E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.2788328E+00  (-0.3070097E+00)
 number of electron     595.9999816 magnetization 
 augmentation part       -4.9220258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  0.7978

  free energy =  -0.893949913741E+03  energy without entropy=  -0.893973400774E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1816739E-01  (-0.5171882E-02)
 number of electron     595.9999816 magnetization 
 augmentation part       -4.9326621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4641
  1.0648  1.8634

  free energy =  -0.893931746351E+03  energy without entropy=  -0.893948964871E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1256191E-01  (-0.7151629E-02)
 number of electron     595.9999816 magnetization 
 augmentation part       -4.9464337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3046
  1.8832  1.1207  0.9098

  free energy =  -0.893919184444E+03  energy without entropy=  -0.893933330398E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1137741E-02  (-0.3138734E-02)
 number of electron     595.9999815 magnetization 
 augmentation part       -4.9236591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1848
  2.0050  0.9963  0.9963  0.7415

  free energy =  -0.893920322186E+03  energy without entropy=  -0.893934385797E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.8405234E-03  (-0.1784187E-03)
 number of electron     595.9999815 magnetization 
 augmentation part       -4.9250060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2534
  2.1935  1.0896  1.0896  0.9472  0.9472

  free energy =  -0.893919481662E+03  energy without entropy=  -0.893933524841E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.1064989E-02  (-0.6217889E-04)
 number of electron     595.9999815 magnetization 
 augmentation part       -4.9289425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3221
  2.3970  1.4512  1.4512  0.8239  0.9047  0.9047

  free energy =  -0.893918416673E+03  energy without entropy=  -0.893932444648E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.8832999E-03  (-0.3193091E-04)
 number of electron     595.9999815 magnetization 
 augmentation part       -4.9292064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3174
  2.4197  1.5141  1.5141  0.9323  0.9323  0.9546  0.9546

  free energy =  -0.893917533374E+03  energy without entropy=  -0.893931552184E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.3722548E-03  (-0.2494762E-04)
 number of electron     595.9999815 magnetization 
 augmentation part       -4.9289933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4021
  2.6047  2.3829  1.2866  1.2866  0.9373  0.9373  0.8909  0.8909

  free energy =  -0.893917161119E+03  energy without entropy=  -0.893931177345E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.3877181E-03  (-0.2171315E-04)
 number of electron     595.9999815 magnetization 
 augmentation part       -4.9287871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5147
  3.6538  2.3753  1.4032  1.4032  0.9315  0.9315  0.8475  1.0432  1.0432

  free energy =  -0.893916773401E+03  energy without entropy=  -0.893930786101E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3280317E-04  (-0.1969866E-04)
 number of electron     595.9999815 magnetization 
 augmentation part       -4.9289280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5034
  4.0336  2.4816  1.3528  1.3528  1.2384  1.2384  0.9271  0.9271  0.8185  0.6637

  free energy =  -0.893916740598E+03  energy without entropy=  -0.893930752363E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.4501434E-04  (-0.6361006E-05)
 number of electron     595.9999815 magnetization 
 augmentation part       -4.9289103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5490
  4.7227  2.4410  1.6057  1.6057  1.0260  1.0260  0.9418  0.9641  0.9641  0.8712
  0.8712

  free energy =  -0.893916785612E+03  energy without entropy=  -0.893930797347E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.2934355E-04  (-0.1121680E-05)
 number of electron     595.9999815 magnetization 
 augmentation part       -4.9289076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6925
  6.2797  2.6098  1.3326  1.3326  1.6063  1.6063  0.9442  0.9442  0.9917  0.9179
  0.8726  0.8726

  free energy =  -0.893916814956E+03  energy without entropy=  -0.893930825878E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.4188806E-04  (-0.7606297E-06)
 number of electron     595.9999815 magnetization 
 augmentation part       -4.9288724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7745
  7.2921  2.8873  2.1463  1.4859  1.4859  1.0398  1.0398  0.9544  0.9544  0.9970
  0.9970  0.9041  0.8849

  free energy =  -0.893916856844E+03  energy without entropy=  -0.893930867785E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.2843991E-04  (-0.4329339E-06)
 number of electron     595.9999815 magnetization 
 augmentation part       -4.9288405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7797
  7.4946  3.0993  2.4352  1.5837  1.5837  1.1446  1.1446  0.9405  0.9405  0.9959
  0.9959  0.8688  0.8441  0.8441

  free energy =  -0.893916885283E+03  energy without entropy=  -0.893930896577E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(  16)  ---------------------------------------



 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.1115644E-04  (-0.2060488E-06)
 number of electron     595.9999815 magnetization 
 augmentation part       -4.9289125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7504
  7.4430  3.2241  2.4151  1.6289  1.6289  1.2459  1.2459  0.9674  0.9674  0.8572
  0.8572  0.9274  0.9274  0.9602  0.9602

  free energy =  -0.893916896440E+03  energy without entropy=  -0.893930907770E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(  17)  ---------------------------------------



 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4679518E-05  (-0.1025726E-06)
 number of electron     595.9999815 magnetization 
 augmentation part       -4.9289125 magnetization 

  free energy =  -0.893916901119E+03  energy without entropy=  -0.893930912415E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.4402       2 -87.4383       3 -87.4292       4 -87.4275       5 -87.4654
       6 -87.4642       7 -87.4514       8 -87.4503       9 -87.3163      10 -87.3178
      11 -87.3045      12 -87.3047      13 -87.4330      14 -87.4359      15 -87.4196
      16 -87.4199      17 -87.4285      18 -87.4286      19 -87.4273      20 -87.4265
      21 -87.4574      22 -87.4572      23 -87.4578      24 -87.4578      25 -87.3020
      26 -87.3000      27 -87.3045      28 -87.2984      29 -87.4177      30 -87.4209
      31 -87.4168      32 -87.4231      33 -87.4287      34 -87.4263      35 -87.4260
      36 -87.4268      37 -87.4550      38 -87.4640      39 -87.4583      40 -87.4660
      41 -87.3014      42 -87.2972      43 -87.3006      44 -87.2991      45 -87.4169
      46 -87.4185      47 -87.4231      48 -87.4196      49 -87.4286      50 -87.4275
      51 -87.4299      52 -87.4284      53 -87.4605      54 -87.4624      55 -87.4589
      56 -87.4642      57 -87.2937      58 -87.2938      59 -87.3022      60 -87.3008
      61 -87.4199      62 -87.4204      63 -87.4205      64 -87.4239      65 -87.4303
      66 -87.4282      67 -87.4273      68 -87.4271      69 -87.4619      70 -87.4617
      71 -87.4568      72 -87.4610      73 -87.2994      74 -87.2913      75 -87.3038
      76 -87.2961      77 -87.4140      78 -87.4261      79 -87.4158      80 -87.4236
      81 -87.4301      82 -87.4308      83 -87.4277      84 -87.4264      85 -87.4617
      86 -87.4652      87 -87.4545      88 -87.4672      89 -87.2956      90 -87.2953
      91 -87.3013      92 -87.2970      93 -87.4249      94 -87.4161      95 -87.4221
      96 -87.4195      97 -87.0199      98 -74.4105      99 -74.4212     100 -74.4738
     101 -74.4601     102 -74.4753     103 -74.4733     104 -74.4635     105 -74.4595
     106 -74.4834     107 -74.4681     108 -74.4846     109 -74.4767     110 -74.4394
     111 -74.4368     112 -74.4580     113 -74.4544     114 -74.4749     115 -74.4642
     116 -74.4748     117 -74.4892     118 -74.4794     119 -74.4674     120 -74.4909
     121 -74.4626     122 -38.6589     123 -38.6039     124 -38.5695     125 -38.6114
     126 -38.5230     127 -38.6126     128 -38.5126     129 -38.5689     130 -38.5256
     131 -38.5885     132 -38.5115     133 -38.5987     134 -38.5913     135 -38.6495
     136 -38.5382     137 -38.6044     138 -38.5266     139 -38.6016     140 -38.5317
     141 -38.5651     142 -38.5203     143 -38.5812     144 -38.5242     145 -38.5859
     146 -35.6074     147 -35.4210     148 -35.1972     149 -35.2152     150 -35.4425
     151 -35.7072     152 -35.6861     153 -35.2225     154 -35.3753     155 -35.3891
     156 -35.2222     157 -35.6375     158 -34.1509     159 -34.1452     160 -66.7912
     161 -66.8768     162 -52.8996     163 -52.9601     164 -52.9506     165 -52.9526
 
 
 
 E-fermi :   1.8753     XC(G=0):  -6.8581     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9834      2.00000
      2     -18.9826      2.00000
      3     -18.9648      2.00000
      4     -18.9624      2.00000
      5     -18.9620      2.00000
      6     -18.9523      2.00000
      7     -18.7609      2.00000
      8     -18.7574      2.00000
      9     -18.7505      2.00000
     10     -18.7504      2.00000
     11     -18.7479      2.00000
     12     -18.7406      2.00000
     13     -18.7307      2.00000
     14     -18.7272      2.00000
     15     -18.7270      2.00000
     16     -18.7232      2.00000
     17     -18.7226      2.00000
     18     -18.7173      2.00000
     19     -18.5941      2.00000
     20     -18.5883      2.00000
     21     -18.5826      2.00000
     22     -18.5805      2.00000
     23     -18.5593      2.00000
     24     -18.5469      2.00000
     25     -16.3386      2.00000
     26     -16.0922      2.00000
     27     -11.1928      2.00000
     28     -11.1333      2.00000
     29     -10.0133      2.00000
     30      -9.6547      2.00000
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    228      -1.3679      2.00000
    229      -1.3668      2.00000
    230      -1.3644      2.00000
    231      -1.1510      2.00000
    232      -1.1500      2.00000
    233      -1.1497      2.00000
    234      -1.1473      2.00000
    235      -1.1333      2.00000
    236      -1.1278      2.00000
    237      -0.9445      2.00000
    238      -0.9430      2.00000
    239      -0.8179      2.00000
    240      -0.8137      2.00000
    241      -0.8103      2.00000
    242      -0.8088      2.00000
    243      -0.7668      2.00000
    244      -0.7622      2.00000
    245      -0.7615      2.00000
    246      -0.7599      2.00000
    247      -0.7379      2.00000
    248      -0.7343      2.00000
    249      -0.7041      2.00000
    250      -0.7012      2.00000
    251      -0.5895      2.00000
    252      -0.5847      2.00000
    253      -0.3498      2.00000
    254      -0.3486      2.00000
    255      -0.3474      2.00000
    256      -0.3458      2.00000
    257      -0.2886      2.00000
    258      -0.2879      2.00000
    259      -0.2845      2.00000
    260      -0.2839      2.00000
    261      -0.2035      2.00000
    262      -0.2019      2.00000
    263      -0.2000      2.00000
    264      -0.1993      2.00000
    265      -0.1494      2.00000
    266      -0.1379      2.00000
    267      -0.0849      2.00000
    268      -0.0832      2.00000
    269       0.1358      2.00000
    270       0.1427      2.00000
    271       0.1457      2.00000
    272       0.1478      2.00000
    273       0.2282      2.00000
    274       0.2365      2.00000
    275       0.3132      2.00000
    276       0.3218      2.00000
    277       0.3233      2.00000
    278       0.3241      2.00000
    279       0.3273      2.00000
    280       0.3296      2.00000
    281       0.3345      2.00000
    282       0.3381      2.00000
    283       0.5541      2.00000
    284       0.5553      2.00000
    285       0.5583      2.00000
    286       0.5595      2.00000
    287       0.8195      2.00000
    288       0.8244      2.00000
    289       0.8538      2.00000
    290       0.8553      2.00000
    291       0.8570      2.00000
    292       0.8598      2.00000
    293       0.9535      2.00000
    294       0.9553      2.00000
    295       0.9576      2.00000
    296       0.9594      2.00000
    297       0.9615      2.00000
    298       1.0573      2.00000
    299       2.8134     -0.00000
    300       2.8208     -0.00000
    301       3.0621     -0.00000
    302       3.0654     -0.00000
    303       3.3645     -0.00000
    304       3.3720     -0.00000
    305       3.4635     -0.00000
    306       3.4684     -0.00000
    307       3.4994     -0.00000
    308       3.5119     -0.00000
    309       3.5146     -0.00000
    310       3.5164     -0.00000
    311       3.6679     -0.00000
    312       3.6693     -0.00000
    313       3.6702     -0.00000
    314       3.6712     -0.00000
    315       3.8301     -0.00000
    316       3.8361     -0.00000
    317       3.8365     -0.00000
    318       3.8365     -0.00000
    319       3.8685     -0.00000
    320       3.8739     -0.00000
    321       3.8792     -0.00000
    322       3.8806     -0.00000
    323       3.9312     -0.00000
    324       3.9326     -0.00000
    325       4.1204     -0.00000
    326       4.1279     -0.00000
    327       4.1317     -0.00000
    328       4.1348     -0.00000
    329       4.3688     -0.00000
    330       4.3714     -0.00000
    331       4.3724     -0.00000
    332       4.3771     -0.00000
    333       4.4556     -0.00000
    334       4.4598     -0.00000
    335       4.5204     -0.00000
    336       4.5227     -0.00000
    337       4.5456     -0.00000
    338       4.5568     -0.00000
    339       4.6856     -0.00000
    340       4.6911     -0.00000
    341       4.6944     -0.00000
    342       4.6958     -0.00000
    343       4.6990     -0.00000
    344       4.7032     -0.00000
    345       4.7611     -0.00000
    346       4.7625     -0.00000
    347       4.7645     -0.00000
    348       4.7661     -0.00000
    349       4.7675     -0.00000
    350       4.7795     -0.00000
    351       5.0089     -0.00000
    352       5.0126     -0.00000
    353       5.0146     -0.00000
    354       5.0168     -0.00000
    355       5.1813     -0.00000
    356       5.1859     -0.00000
    357       5.1863     -0.00000
    358       5.1976     -0.00000
    359       5.2363     -0.00000
    360       5.2406     -0.00000
    361       5.2565     -0.00000
    362       5.2626     -0.00000
    363       5.2670     -0.00000
    364       5.2676     -0.00000
    365       5.2683     -0.00000
    366       5.2702     -0.00000
    367       5.3101     -0.00000
    368       5.3228     -0.00000
    369       5.3276     -0.00000
    370       5.3336     -0.00000
    371       5.3383     -0.00000
    372       5.3415     -0.00000
    373       5.4299     -0.00000
    374       5.5010     -0.00000
    375       5.5036     -0.00000
    376       5.5396     -0.00000
    377       5.5998     -0.00000
    378       5.6029     -0.00000
    379       5.6055     -0.00000
    380       5.6099     -0.00000
    381       5.6697     -0.00000
    382       5.6830     -0.00000
    383       5.6852     -0.00000
    384       5.6883     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.907  26.381  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.381  36.815  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.252   0.000  -0.000   7.927   0.000  -0.000
 -0.000  -0.000   0.000   4.252  -0.000   0.000   7.927  -0.000
  0.000   0.000  -0.000  -0.000   4.252  -0.000  -0.000   7.926
 -0.000  -0.000   7.927   0.000  -0.000  14.788   0.000  -0.000
 -0.000  -0.000   0.000   7.927  -0.000   0.000  14.788  -0.000
  0.000   0.000  -0.000  -0.000   7.926  -0.000  -0.000  14.787
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.002   0.001   0.000  -0.000  -0.000
  0.001   0.002   2.895  -0.003  -0.000  -0.648   0.000  -0.000
 -0.002  -0.002  -0.003   2.893   0.001   0.000  -0.647  -0.000
 -0.000   0.001  -0.000   0.001   2.937  -0.000  -0.000  -0.653
 -0.001   0.000  -0.648   0.000  -0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.647  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   19624.57615-27793.09717 18757.48969    59.67936   -14.79181   124.33762
  Hartree 26904.11689-20596.21622 26212.92255    39.38521   -14.65500    81.58077
  E(xc)   -2177.95796 -2171.71750 -2176.43872     0.06227    -0.00406     0.10183
  Local  -54039.42556 41149.93982-52508.36533   -96.86325    28.53910  -201.38464
  n-local  3000.40728  3020.24671  2951.07826     0.63990     0.28039     1.43050
  augment  -398.37175  -404.34321  -384.81276    -0.04703     0.06461    -0.20406
  Kinetic  6833.74984  6492.08335  6886.77617    -2.30348    -0.19535    -5.05248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total        9.4459037    -40.7532144      1.0008783      0.5529718     -0.7621143      0.8095400
  in kB        4.1898853    -18.0767557      0.4439560      0.2452797     -0.3380483      0.3590847
  external PRESSURE =      -4.4809715 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.453E-02 0.272E+02 0.158E+01   0.119E-01 -.271E+02 -.158E+01   -.184E-01 -.686E-01 0.628E-01   0.357E-06 -.146E-04 -.244E-04
   -.213E-03 -.169E+02 0.170E+01   0.947E-02 0.169E+02 -.169E+01   -.190E-01 0.750E-01 -.659E-01   0.138E-06 -.481E-04 -.150E-04
   0.474E-01 0.271E+02 0.161E+01   -.298E-01 -.271E+02 -.153E+01   -.250E-01 -.592E-01 -.111E+00   0.553E-06 -.164E-04 -.293E-04
   0.516E-01 -.173E+02 0.659E+00   -.368E-01 0.173E+02 -.730E+00   -.234E-01 0.643E-01 0.106E+00   -.860E-06 -.492E-04 -.666E-05
   -.438E+01 -.101E+03 0.219E+02   0.381E+01 0.101E+03 -.174E+02   0.479E+00 0.616E+00 -.450E+01   0.395E-05 0.141E-03 0.177E-04
   -.389E+01 0.117E+03 -.150E+01   0.335E+01 -.116E+03 -.295E+01   0.539E+00 -.829E+00 0.450E+01   0.104E-04 -.308E-03 0.211E-03
   -.507E+01 -.953E+02 0.117E+02   0.434E+01 0.948E+02 -.159E+02   0.768E+00 0.309E+00 0.418E+01   0.142E-04 0.273E-04 0.150E-04
   -.474E+01 0.119E+03 0.504E+01   0.403E+01 -.118E+03 -.895E+00   0.708E+00 -.412E+00 -.419E+01   -.592E-05 0.142E-03 0.321E-04
   -.723E-01 0.117E+03 0.474E+00   0.197E-01 -.118E+03 -.606E+00   0.317E-01 0.380E+00 0.153E+00   0.419E-05 0.592E-04 0.449E-04
   0.366E-01 -.110E+03 0.909E+01   -.726E-01 0.110E+03 -.899E+01   0.281E-01 -.381E+00 -.101E+00   -.469E-06 -.138E-04 0.268E-04
   0.437E+00 0.115E+03 0.654E+01   -.422E+00 -.115E+03 -.637E+01   0.202E-01 0.287E+00 -.110E+00   0.197E-05 0.155E-04 0.345E-04
   0.548E+00 -.111E+03 -.112E+00   -.524E+00 0.112E+03 -.453E-01   0.883E-02 -.342E+00 0.803E-01   0.149E-05 -.332E-04 -.593E-05
   -.249E+00 -.594E+02 0.479E+01   0.252E+00 0.593E+02 -.452E+01   -.275E-01 0.311E+00 -.187E+00   0.106E-05 -.481E-04 0.876E-05
   -.244E+00 0.708E+02 0.806E+00   0.256E+00 -.707E+02 -.104E+01   -.338E-01 -.255E+00 0.136E+00   0.638E-06 0.656E-04 -.241E-05
   -.200E+00 -.575E+02 0.333E+01   0.199E+00 0.574E+02 -.347E+01   -.250E-01 0.187E+00 0.506E-01   -.925E-06 -.183E-04 0.265E-04
   -.206E+00 0.712E+02 0.942E+00   0.213E+00 -.711E+02 -.819E+00   -.281E-01 -.168E+00 -.419E-01   0.860E-06 0.669E-04 0.243E-05
   -.504E-02 0.271E+02 -.662E+00   0.129E-01 -.271E+02 0.613E+00   -.181E-01 -.584E-01 0.932E-01   0.675E-06 -.613E-05 -.770E-05
   -.202E-02 -.146E+02 0.366E+00   0.971E-02 0.145E+02 -.316E+00   -.182E-01 0.618E-01 -.912E-01   0.736E-06 0.198E-04 -.540E-05
   0.340E-02 0.271E+02 -.120E+01   -.503E-03 -.271E+02 0.126E+01   -.139E-01 -.582E-01 -.987E-01   0.838E-07 0.970E-06 0.194E-04
   0.196E-01 -.148E+02 0.127E+01   -.122E-01 0.148E+02 -.133E+01   -.174E-01 0.495E-01 0.101E+00   0.320E-06 -.112E-05 -.196E-04
   -.479E+01 -.870E+02 -.380E+01   0.422E+01 0.864E+02 0.800E+01   0.516E+00 0.375E+00 -.421E+01   0.162E-04 -.178E-03 -.429E-04
   -.385E+01 0.103E+03 -.145E+01   0.328E+01 -.102E+03 -.278E+01   0.523E+00 -.298E+00 0.416E+01   0.217E-04 -.109E-03 0.394E-04
   -.483E+01 -.940E+02 -.128E+02   0.415E+01 0.934E+02 0.859E+01   0.665E+00 0.269E+00 0.415E+01   0.302E-04 -.240E-03 -.781E-04
   -.402E+01 0.106E+03 0.669E+01   0.334E+01 -.105E+03 -.251E+01   0.669E+00 -.325E+00 -.414E+01   0.137E-04 -.907E-04 0.447E-04
   -.250E-01 0.113E+03 -.468E+01   -.106E-01 -.113E+03 0.450E+01   0.206E-01 0.290E+00 0.159E+00   0.618E-05 -.374E-04 -.111E-04
   -.206E+00 -.978E+02 0.390E+01   0.175E+00 0.982E+02 -.370E+01   0.186E-01 -.261E+00 -.192E+00   0.201E-05 0.292E-05 0.239E-04
   0.143E+00 0.114E+03 -.299E+00   -.158E+00 -.115E+03 0.460E+00   0.156E-01 0.255E+00 -.101E+00   0.375E-05 -.399E-04 -.467E-05
   0.212E+00 -.989E+02 0.123E+01   -.188E+00 0.993E+02 -.141E+01   -.324E-01 -.276E+00 0.113E+00   0.389E-05 0.117E-04 0.342E-04
   -.301E+00 -.556E+02 -.107E+01   0.300E+00 0.555E+02 0.123E+01   -.259E-01 0.153E+00 -.542E-01   0.509E-06 0.291E-04 0.656E-05
   -.234E+00 0.686E+02 -.788E-01   0.242E+00 -.685E+02 -.977E-01   -.289E-01 -.181E+00 0.822E-01   0.389E-06 -.128E-04 -.161E-04
   -.234E+00 -.569E+02 -.331E+01   0.240E+00 0.568E+02 0.315E+01   -.305E-01 0.168E+00 0.626E-01   0.636E-06 0.253E-04 0.108E-04
   -.261E+00 0.691E+02 0.175E+01   0.238E+00 -.690E+02 -.159E+01   -.195E-01 -.202E+00 -.771E-01   -.312E-06 0.161E-05 -.288E-04
   -.429E-02 0.270E+02 -.106E+01   0.143E-01 -.270E+02 0.101E+01   -.195E-01 -.664E-01 0.105E+00   -.574E-06 0.131E-05 0.318E-04
   -.594E-02 -.164E+02 -.190E+01   0.136E-01 0.164E+02 0.196E+01   -.178E-01 0.526E-01 -.101E+00   0.595E-06 0.968E-06 0.186E-04
   0.159E-01 0.269E+02 -.205E+00   -.111E-01 -.269E+02 0.275E+00   -.155E-01 -.367E-01 -.110E+00   -.158E-05 -.172E-05 0.237E-04
   -.292E-02 -.157E+02 -.214E+01   0.167E-02 0.157E+02 0.207E+01   -.110E-01 0.532E-01 0.108E+00   -.376E-06 0.226E-04 0.133E-04
   -.327E+01 -.112E+03 -.727E+01   0.268E+01 0.112E+03 0.115E+02   0.552E+00 0.297E+00 -.414E+01   0.140E-04 0.849E-04 -.653E-04
   -.325E+01 0.116E+03 -.903E+01   0.266E+01 -.115E+03 0.485E+01   0.572E+00 -.295E+00 0.413E+01   0.170E-04 -.228E-03 0.346E-04
   -.389E+01 -.115E+03 -.411E+01   0.321E+01 0.114E+03 -.447E-01   0.630E+00 0.334E+00 0.412E+01   0.124E-04 0.110E-03 0.137E-04
   -.379E+01 0.112E+03 -.597E+01   0.315E+01 -.111E+03 0.102E+02   0.593E+00 -.285E+00 -.415E+01   0.195E-04 -.578E-04 0.317E-05
   0.133E+00 0.119E+03 -.515E+01   -.153E+00 -.120E+03 0.494E+01   0.573E-02 0.240E+00 0.210E+00   0.301E-05 0.256E-04 -.320E-04
   0.276E-01 -.107E+03 -.395E+01   -.500E-01 0.108E+03 0.414E+01   0.191E-01 -.310E+00 -.157E+00   0.376E-05 -.419E-04 -.437E-04
   0.304E-02 0.119E+03 0.279E+01   -.201E-01 -.120E+03 -.257E+01   0.764E-02 0.275E+00 -.160E+00   0.220E-06 0.833E-04 -.222E-04
   0.580E-01 -.104E+03 -.100E+02   -.689E-01 0.104E+03 0.987E+01   0.190E-02 -.241E+00 0.102E+00   0.387E-05 -.286E-04 -.376E-04
   -.259E+00 -.614E+02 -.208E+01   0.257E+00 0.613E+02 0.225E+01   -.229E-01 0.186E+00 -.710E-01   -.112E-05 -.411E-04 -.227E-04
   -.265E+00 0.704E+02 -.208E+01   0.263E+00 -.704E+02 0.193E+01   -.224E-01 -.125E+00 0.281E-01   0.802E-06 0.227E-04 0.228E-04
   -.241E+00 -.624E+02 -.123E+01   0.221E+00 0.623E+02 0.105E+01   -.250E-01 0.274E+00 0.113E+00   -.575E-06 -.644E-04 -.133E-04
   -.188E+00 0.700E+02 -.155E+01   0.194E+00 -.699E+02 0.172E+01   -.310E-01 -.196E+00 -.663E-01   -.131E-05 -.268E-05 0.533E-05
   0.637E-02 0.271E+02 0.152E+01   0.100E-02 -.270E+02 -.159E+01   -.180E-01 -.520E-01 0.982E-01   -.435E-06 -.155E-04 -.255E-04
   0.401E-02 -.168E+02 0.175E+01   0.346E-02 0.168E+02 -.168E+01   -.184E-01 0.608E-01 -.979E-01   -.552E-07 -.498E-04 -.142E-04
   -.435E-01 0.271E+02 0.160E+01   0.434E-01 -.271E+02 -.153E+01   -.123E-01 -.589E-01 -.108E+00   -.231E-06 -.178E-04 -.300E-04
   -.493E-01 -.173E+02 0.660E+00   0.497E-01 0.173E+02 -.729E+00   -.129E-01 0.617E-01 0.105E+00   0.643E-06 -.480E-04 -.694E-05
   -.185E+01 -.102E+03 0.170E+02   0.126E+01 0.101E+03 -.129E+02   0.506E+00 0.352E+00 -.410E+01   -.459E-05 0.292E-03 -.403E-04
   -.235E+01 0.117E+03 0.431E+01   0.171E+01 -.116E+03 -.840E+01   0.617E+00 -.443E+00 0.407E+01   -.372E-05 -.107E-03 0.156E-03
   -.270E+01 -.923E+02 0.120E+02   0.214E+01 0.917E+02 -.162E+02   0.457E+00 0.344E+00 0.420E+01   -.144E-04 0.896E-04 0.358E-04
   -.150E+01 0.118E+03 0.717E+01   0.977E+00 -.117E+03 -.296E+01   0.394E+00 -.588E+00 -.424E+01   -.320E-05 0.698E-04 -.644E-05
   0.339E+00 0.116E+03 0.315E+00   -.352E+00 -.117E+03 -.554E+00   -.108E-01 0.292E+00 0.197E+00   -.177E-05 0.580E-04 0.374E-04
   0.317E+00 -.109E+03 0.925E+01   -.335E+00 0.109E+03 -.904E+01   0.116E-01 -.304E+00 -.160E+00   0.763E-06 -.731E-05 0.204E-04
   -.813E-01 0.114E+03 0.644E+01   0.439E-01 -.115E+03 -.629E+01   -.211E-01 0.293E+00 -.702E-01   -.295E-05 0.249E-04 0.336E-04
   -.201E+00 -.111E+03 -.405E-01   0.148E+00 0.112E+03 -.115E+00   -.132E-01 -.360E+00 0.806E-01   -.196E-05 -.372E-04 -.641E-05
   -.179E+00 -.593E+02 0.422E+01   0.190E+00 0.592E+02 -.408E+01   -.315E-01 0.206E+00 -.614E-01   -.151E-05 -.498E-04 0.915E-05
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   -.249E+00 -.575E+02 0.321E+01   0.255E+00 0.574E+02 -.337E+01   -.284E-01 0.216E+00 0.797E-01   0.111E-05 -.202E-04 0.248E-04
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 -----------------------------------------------------------------------------------------------
   0.443E+03 -.270E+00 0.405E+01   -.213E-13 -.266E-11 -.853E-13   -.443E+03 0.519E+00 -.399E+01   0.649E-03 -.183E-03 -.181E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.010592     -0.009066      0.058251
      0.00000     12.39458      3.05075        -0.009332      0.023218     -0.061342
      1.93346     10.46111      5.78509        -0.006922     -0.016231     -0.039454
      1.93346     12.39458      1.68358        -0.008173      0.019501      0.034829
     -0.02949     18.17606      4.48168        -0.086558     -0.118328     -0.048608
     -0.03887      4.69013      2.99452         0.004731      0.019603      0.049691
      1.90652     18.16266      5.76133         0.030114     -0.263765      0.016538
      1.89995      4.69985      1.71379        -0.004782      0.189899     -0.042802
     -0.03609      6.58179      4.41944        -0.020476     -0.035623      0.020962
     -0.03627     16.28125      3.05271        -0.007492      0.026850     -0.000427
      1.89148      6.59894      5.76824         0.035735     -0.173113      0.062737
      1.89056     16.26202      1.70150         0.033192      0.139894     -0.076917
      0.00000     14.32804      4.41792        -0.023487      0.163662      0.082346
      0.00000      8.52765      3.05075        -0.021180     -0.129641     -0.102840
      1.93346     14.32804      5.78509        -0.025785      0.067053     -0.088754
      1.93346      8.52765      1.68358        -0.021281     -0.055059      0.080705
      0.00000     10.46111      9.88659        -0.009833     -0.016908      0.044009
      0.00000     12.39458      8.51942        -0.010120      0.016282     -0.041601
      1.93346     10.46111     11.25376        -0.010535     -0.019871     -0.035713
      1.93346     12.39458      7.15225        -0.009614      0.015818      0.036478
     -0.03629     18.17139      9.92677        -0.055810     -0.257460      0.003487
     -0.03384      4.68225      8.48562        -0.043429      0.331399     -0.065545
      1.89644     18.17132     11.22416        -0.015406     -0.306272     -0.017964
      1.89866      4.68595      7.18387        -0.012690      0.284818      0.035951
     -0.03436      6.59531      9.89507        -0.014610     -0.148028     -0.018922
     -0.03758     16.26057      8.51341        -0.011420      0.141627      0.009574
      1.89788      6.59839     11.23873         0.001431     -0.163355      0.060037
      1.89834     16.25012      7.17474        -0.008866      0.179424     -0.066664
      0.00000     14.32804      9.88659        -0.026024      0.072641      0.110122
      0.00000      8.52765      8.51942        -0.020302     -0.076253     -0.094740
      1.93346     14.32804     11.25376        -0.024270      0.069474     -0.090915
      1.93346      8.52765      7.15225        -0.042319     -0.077388      0.079549
      0.00000     10.46111     15.35526        -0.009031     -0.016866      0.052123
      0.00000     12.39458     13.98809        -0.009691      0.018849     -0.045772
      1.93346     10.46111      0.31642        -0.010323     -0.004934     -0.039317
      1.93346     12.39458     12.62092        -0.011820      0.015263      0.046013
     -0.03259     18.17350     15.38550        -0.036506     -0.334788      0.044128
     -0.03315      4.68191     13.95621        -0.011029      0.324997     -0.053099
      1.89997     18.17096      0.28188        -0.045074     -0.285618     -0.028617
      1.90068      4.68396     12.65318        -0.042127      0.307603      0.038026
     -0.03713      6.59816     15.36164        -0.013917     -0.154044     -0.006412
     -0.03671     16.25911     13.97630        -0.002932      0.141733      0.031842
      1.89858      6.60703      0.29311        -0.008974     -0.183439      0.062630
      1.89685     16.25542     12.63568        -0.008618      0.173337     -0.062763
      0.00000     14.32804     15.35526        -0.024336      0.075192      0.101702
      0.00000      8.52765     13.98809        -0.023707     -0.056289     -0.123446
      1.93346     14.32804      0.31642        -0.044550      0.120679     -0.068419
      1.93346      8.52765     12.62092        -0.023975     -0.082427      0.096775
      3.86693     10.46111      4.41792        -0.010178     -0.003158      0.033463
      3.86693     12.39458      3.05075        -0.010476      0.014933     -0.035011
      5.80039     10.46111      5.78509        -0.011885     -0.015961     -0.041030
      5.80039     12.39458      1.68358        -0.012094      0.020427      0.036553
      3.83668     18.16840      4.44940        -0.087562     -0.333115      0.021925
      3.83143      4.69180      3.02029        -0.031880      0.283039     -0.023521
      5.76347     18.16916      5.75847        -0.097185     -0.345975      0.015865
      5.76145      4.70196      1.70907        -0.124205      0.164957     -0.021457
      3.83109      6.60253      4.43362        -0.022864     -0.166371     -0.042113
      3.83183     16.25668      3.03351        -0.005696      0.163391      0.052248
      5.77084      6.59847      5.76651        -0.058069     -0.162135      0.078738
      5.77321     16.26361      1.70038        -0.065349      0.122015     -0.075572
      3.86693     14.32804      4.41792        -0.019558      0.102903      0.079957
      3.86693      8.52765      3.05075        -0.023423     -0.066086     -0.100136
      5.80039     14.32804      5.78509        -0.021546      0.087013     -0.081639
      5.80039      8.52765      1.68358        -0.026689     -0.058593      0.085505
      3.86693     10.46111      9.88659        -0.010112     -0.013241      0.037627
      3.86693     12.39458      8.51942        -0.010215      0.013529     -0.037948
      5.80039     10.46111     11.25376        -0.009510     -0.020557     -0.036114
      5.80039     12.39458      7.15225        -0.009880      0.018279      0.039585
      3.83020     18.17315      9.92072        -0.055776     -0.330583      0.019586
      3.83433      4.68351      8.48868        -0.052009      0.339853     -0.078271
      5.76096     18.17076     11.22228        -0.027746     -0.318905     -0.005040
      5.76554      4.68475      7.18204        -0.022371      0.292898      0.041093
      3.83247      6.59831      9.89752        -0.012549     -0.160978     -0.026133
      3.83121     16.25410      8.51317        -0.009912      0.190122      0.020987
      5.76740      6.59816     11.23798        -0.019131     -0.161014      0.062425
      5.76393     16.25653      7.17085        -0.026558      0.139760     -0.053600
      3.86693     14.32804      9.88659        -0.019669      0.045470      0.129706
      3.86693      8.52765      8.51942        -0.020274     -0.086204     -0.101793
      5.80039     14.32804     11.25376        -0.021572      0.070267     -0.087197
      5.80039      8.52765      7.15225        -0.006286     -0.087216      0.078312
      3.86693     10.46111     15.35526        -0.010130     -0.015338      0.051790
      3.86693     12.39458     13.98809        -0.009499      0.014122     -0.041793
      5.80039     10.46111      0.31642        -0.009741     -0.005396     -0.042223
      5.80039     12.39458     12.62092        -0.008828      0.016775      0.046469
      3.83343     18.17396     15.38218        -0.040248     -0.388780      0.069615
      3.83479      4.68236     13.95480        -0.011402      0.345055     -0.053743
      5.76610     18.17175      0.27915        -0.049376     -0.305537     -0.021816
      5.76878      4.68307     12.65146        -0.049089      0.307177      0.039099
      3.83169      6.60266     15.35575        -0.040695     -0.192517      0.021378
      3.83023     16.25624     13.97494        -0.002833      0.162170      0.039406
      5.76065      6.60704      0.29241        -0.004512     -0.163562      0.050382
      5.76473     16.25664     12.63504        -0.021511      0.163896     -0.053716
      3.86693     14.32804     15.35526        -0.023050      0.089400      0.117817
      3.86693      8.52765     13.98809        -0.021736     -0.017902     -0.156211
      5.80039     14.32804      0.31642         0.000873      0.125230     -0.068176
      5.80039      8.52765     12.62092        -0.018070     -0.085884      0.095131
      6.94662     24.98408      8.66330         0.753194     -0.034996      0.251750
     -0.07865      3.06855      3.52963         0.530693      0.456686      0.320111
      1.86044      3.11279      1.11237         0.314087      0.093117     -0.172659
     -0.06772      3.09515      9.07820        -0.006171     -0.176699     -0.003357
      1.85725      3.10229      6.57868         0.146005     -0.050037     -0.080406
     -0.06383      3.09841     14.55966        -0.160498     -0.277215     -0.119700
      1.86137      3.09884     12.05493         0.110958     -0.103946     -0.058455
      3.80233      3.10676      3.62517        -0.162956     -0.232720     -0.161913
      5.72929      3.10101      1.12966         0.049262     -0.003533      0.021644
      3.80796      3.10228      9.09468        -0.193275     -0.329206     -0.135081
      5.73017      3.09475      6.59028         0.064321     -0.090413     -0.011556
      3.80819      3.10312     14.56726        -0.235202     -0.343145     -0.167634
      5.73007      3.09536     12.05750         0.066267     -0.121576     -0.021079
     -0.07132     19.78714      3.93619         0.247263     -0.053534     -0.136198
      1.86399     19.74554      6.36501         0.374054     -0.093016      0.247749
     -0.06538     19.75916      9.32831        -0.066444      0.189125      0.074405
      1.85545     19.75299     11.83013         0.149781      0.066265      0.081907
     -0.06149     19.75723     14.78419        -0.147870      0.298570      0.099400
      1.85556     19.75509      0.88582         0.105831      0.092422      0.039529
      3.80032     19.75048      3.84337        -0.159443      0.308242      0.132262
      5.71280     19.75462      6.35622        -0.051650      0.263604     -0.045179
      3.81118     19.75509      9.31304        -0.186399      0.309472      0.140464
      5.72077     19.75468     11.82434         0.051048      0.151222      0.007452
      3.80820     19.75411     14.77634        -0.232224      0.377393      0.140564
      5.72635     19.75626      0.87968         0.061632      0.139529      0.009253
      6.98896      2.59408      3.01176        -0.449531     -0.274475     -0.077227
      1.20365      2.57974      1.59641        -0.192546     -0.017962     -0.102442
      6.98360      2.58220      8.59165         0.075936      0.115749      0.321068
      1.18731      2.57779      7.06135        -0.054900      0.035183     -0.225036
      6.98004      2.57978     14.08059         0.221404      0.225485      0.421942
      1.18075      2.57878     12.52945        -0.017219      0.061321     -0.252642
      3.11336      2.58034      3.15292         0.230493      0.261780      0.423336
      5.02797      2.60030      1.59827         0.029886      0.077468     -0.282709
      3.11318      2.57566      8.63017         0.257892      0.264718      0.438654
      5.03848      2.58314      7.06074         0.022697      0.080684     -0.284535
      3.11140      2.57907     14.09989         0.294897      0.284189      0.466087
      5.04102      2.58169     12.52961         0.026808      0.084992     -0.283934
      6.99123     20.29223      4.43533        -0.117041     -0.032807     -0.167504
      1.21614     20.28082      5.87556        -0.257711      0.079582      0.066870
      6.98826     20.28316      9.81036         0.150951     -0.192588     -0.361878
      1.19131     20.28027     11.34244        -0.059439     -0.035228      0.223219
      6.98087     20.27949     15.25655         0.219450     -0.242082     -0.414059
      1.18162     20.27690      0.40307        -0.013063     -0.073641      0.253771
      3.11404     20.28277      4.31297         0.236662     -0.291469     -0.428823
      5.01674     20.26744      5.88522         0.147286     -0.196589      0.357665
      3.11357     20.28584      9.76800         0.253411     -0.273782     -0.435905
      5.03680     20.27288     11.34853         0.038017     -0.104279      0.293800
      3.11037     20.27968     15.23968         0.290633     -0.290989     -0.459115
      5.04087     20.27564      0.40818         0.036374     -0.103811      0.288138
      6.41492     27.08677     10.49949        -0.030662     -0.295201      0.151109
      5.80495     26.21114     11.94717         0.196505     -0.125467     -0.439348
      7.55801     26.14353     11.51568        -0.559975     -0.012522     -0.160404
      7.37724     23.57398     11.43401        -0.604324      0.098376     -0.184755
      5.62942     23.72017     11.86514         0.216150      0.123623     -0.449204
      6.11850     22.87250     10.35255         0.010580      0.308136      0.200389
      6.22235     27.19806      7.11978        -0.097981     -0.227230     -0.131086
      6.94860     26.31376      5.73434        -0.574963     -0.045236      0.418638
      5.14986     26.50682      5.85021         0.413549     -0.234636      0.416965
      4.97005     23.89609      5.77395         0.450025      0.140916      0.435102
      6.78035     23.83802      5.66904        -0.600459      0.093924      0.442078
      5.92365     22.98580      7.00373        -0.062603      0.244148     -0.117838
      0.08755     26.20631      8.64247         0.051732     -0.124975     -0.024442
      7.64052     23.65590      8.56654         0.085877      0.101286     -0.019771
      6.26307     24.98408     10.24716        -0.189160      0.013090      0.371065
      6.00791     25.09245      7.24080        -0.326744      0.064460     -0.773940
      6.51151     26.14649     11.08063         0.345331      0.569791      0.543449
      6.34149     23.74791     11.00052         0.311717     -0.713573      0.532822
      6.07483     26.31860      6.46259         0.145322      0.569715     -0.685745
      5.90724     23.91359      6.39818         0.091266     -0.567406     -0.774960
 -----------------------------------------------------------------------------------
    total drift:                               -0.071316      0.248518      0.059848


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -893.9169011194 eV

  energy  without entropy=     -893.9309124147  energy(sigma->0) =     -893.92157155
 
 d Force = 0.2967858E+00[ 0.224E+00, 0.369E+00]  d Energy = 0.2855413E+00 0.112E-01
 d Force =-0.2256126E+03[-0.227E+03,-0.224E+03]  d Ewald  =-0.2256147E+03 0.210E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.285541  1 .order   -0.296786   -0.369475   -0.224096
  (g-gl).g = 0.170E+01      g.g   = 0.163E+01  gl.gl    = 0.167E+01
 g(Force)  = 0.163E+01   g(Stress)= 0.000E+00 ortho     =-0.559E-02
 gamma     =   1.01650
 trial     =   0.22770
 opt step  =   0.57869  (harmonic =   0.57869) maximal distance =0.05578557
 next E    =  -894.100864   (d E  =  -0.46950)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.4506261E+00  (-0.2208304E+02)
 number of electron     596.0000123 magnetization 
 augmentation part       -4.8148527 magnetization 

  free energy =  -0.893466270381E+03  energy without entropy=  -0.893479045231E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6845096E+00  (-0.7508684E+00)
 number of electron     596.0000125 magnetization 
 augmentation part       -4.8760048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  0.7874

  free energy =  -0.894150779980E+03  energy without entropy=  -0.894163530367E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.3924769E-01  (-0.1226047E-01)
 number of electron     596.0000125 magnetization 
 augmentation part       -4.8889269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4549
  1.0502  1.8595

  free energy =  -0.894111532293E+03  energy without entropy=  -0.894124313467E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1097092E-01  (-0.1482347E-01)
 number of electron     596.0000124 magnetization 
 augmentation part       -4.9335360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3223
  1.8976  1.0346  1.0346

  free energy =  -0.894100561378E+03  energy without entropy=  -0.894113436053E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3096987E-02  (-0.4891322E-02)
 number of electron     596.0000124 magnetization 
 augmentation part       -4.9091137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2778
  2.1990  1.0424  1.0424  0.8275

  free energy =  -0.894103658365E+03  energy without entropy=  -0.894116494606E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.4198849E-03  (-0.2825511E-03)
 number of electron     596.0000124 magnetization 
 augmentation part       -4.9025729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2824
  2.2526  0.9525  0.9525  1.1271  1.1271

  free energy =  -0.894104078250E+03  energy without entropy=  -0.894116901475E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1019988E-03  (-0.3506944E-04)
 number of electron     596.0000124 magnetization 
 augmentation part       -4.9041679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3689
  2.5196  1.4107  1.4107  0.8141  1.0291  1.0291

  free energy =  -0.894103976251E+03  energy without entropy=  -0.894116794402E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5809052E-05  (-0.3291036E-04)
 number of electron     596.0000124 magnetization 
 augmentation part       -4.9059915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3164
  2.5393  1.4549  1.4549  0.9978  0.9978  0.8849  0.8849

  free energy =  -0.894103970442E+03  energy without entropy=  -0.894116786755E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2384201E-04  (-0.8884294E-05)
 number of electron     596.0000124 magnetization 
 augmentation part       -4.9053756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3302
  2.5549  1.8779  1.0778  1.0778  0.8413  1.0158  1.0980  1.0980

  free energy =  -0.894103994284E+03  energy without entropy=  -0.894116809839E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3679936E-04  (-0.4027953E-05)
 number of electron     596.0000124 magnetization 
 augmentation part       -4.9045271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3245
  2.4961  2.0422  1.3206  1.3206  0.8388  0.9765  0.9765  0.9744  0.9744

  free energy =  -0.894104031084E+03  energy without entropy=  -0.894116845977E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.3121226E-04  (-0.8226473E-06)
 number of electron     596.0000124 magnetization 
 augmentation part       -4.9045714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4582
  3.1964  2.5562  1.4299  1.4299  1.0305  1.0305  0.8627  0.9641  1.0409  1.0409

  free energy =  -0.894104062296E+03  energy without entropy=  -0.894116877320E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.4707453E-04  (-0.2530632E-05)
 number of electron     596.0000124 magnetization 
 augmentation part       -4.9046917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4142
  3.3293  2.5415  1.5076  1.5076  0.9975  0.9975  1.0119  1.0119  0.9371  0.9207
  0.7934

  free energy =  -0.894104109370E+03  energy without entropy=  -0.894116923935E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1488416E-04  (-0.1142151E-05)
 number of electron     596.0000124 magnetization 
 augmentation part       -4.9046835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3684
  3.4821  2.5311  1.5049  1.5049  1.0515  1.0515  0.8926  0.8926  0.9478  0.8315
  0.8651  0.8651

  free energy =  -0.894104124255E+03  energy without entropy=  -0.894116938728E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1094573E-04  (-0.1765038E-06)
 number of electron     596.0000124 magnetization 
 augmentation part       -4.9048278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5031
  4.4797  2.5403  1.5358  1.5358  1.2533  1.2533  1.0023  1.0023  1.2657  1.0282
  0.8264  0.9089  0.9089

  free energy =  -0.894104135200E+03  energy without entropy=  -0.894116949632E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.2701340E-04  (-0.5808844E-06)
 number of electron     596.0000124 magnetization 
 augmentation part       -4.9048226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5255
  5.0570  2.5648  2.0613  1.5368  1.5368  1.0063  1.0063  1.0748  1.0748  0.8871
  0.8871  0.9874  0.8382  0.8382

  free energy =  -0.894104162214E+03  energy without entropy=  -0.894116976483E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(  16)  ---------------------------------------



 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.9261275E-05  (-0.2021282E-06)
 number of electron     596.0000124 magnetization 
 augmentation part       -4.9048226 magnetization 

  free energy =  -0.894104171475E+03  energy without entropy=  -0.894116985716E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.4004       2 -87.3981       3 -87.3889       4 -87.3874       5 -87.4127
       6 -87.4213       7 -87.4021       8 -87.3981       9 -87.2669      10 -87.2653
      11 -87.2530      12 -87.2547      13 -87.3881      14 -87.3929      15 -87.3757
      16 -87.3755      17 -87.3884      18 -87.3889      19 -87.3873      20 -87.3865
      21 -87.4141      22 -87.4114      23 -87.4159      24 -87.4111      25 -87.2524
      26 -87.2502      27 -87.2554      28 -87.2473      29 -87.3737      30 -87.3766
      31 -87.3735      32 -87.3783      33 -87.3890      34 -87.3865      35 -87.3858
      36 -87.3869      37 -87.4131      38 -87.4228      39 -87.4156      40 -87.4233
      41 -87.2522      42 -87.2491      43 -87.2491      44 -87.2506      45 -87.3733
      46 -87.3749      47 -87.3790      48 -87.3760      49 -87.3885      50 -87.3875
      51 -87.3900      52 -87.3884      53 -87.4150      54 -87.4146      55 -87.4114
      56 -87.4150      57 -87.2425      58 -87.2443      59 -87.2513      60 -87.2510
      61 -87.3765      62 -87.3763      63 -87.3775      64 -87.3797      65 -87.3905
      66 -87.3886      67 -87.3874      68 -87.3876      69 -87.4215      70 -87.4192
      71 -87.4151      72 -87.4166      73 -87.2510      74 -87.2423      75 -87.2550
      76 -87.2464      77 -87.3702      78 -87.3825      79 -87.3722      80 -87.3789
      81 -87.3906      82 -87.3911      83 -87.3876      84 -87.3864      85 -87.4224
      86 -87.4245      87 -87.4125      88 -87.4256      89 -87.2476      90 -87.2480
      91 -87.2512      92 -87.2488      93 -87.3815      94 -87.3730      95 -87.3780
      96 -87.3760      97 -86.9913      98 -74.4034      99 -74.4080     100 -74.4540
     101 -74.4377     102 -74.4552     103 -74.4526     104 -74.4436     105 -74.4331
     106 -74.4584     107 -74.4466     108 -74.4610     109 -74.4572     110 -74.4180
     111 -74.4179     112 -74.4457     113 -74.4466     114 -74.4574     115 -74.4448
     116 -74.4469     117 -74.4680     118 -74.4627     119 -74.4588     120 -74.4691
     121 -74.4423     122 -38.8642     123 -38.4922     124 -38.5710     125 -38.5845
     126 -38.5746     127 -38.6112     128 -38.5635     129 -38.5418     130 -38.5923
     131 -38.5874     132 -38.5911     133 -38.6105     134 -38.5839     135 -38.6304
     136 -38.5788     137 -38.6077     138 -38.5896     139 -38.6097     140 -38.5920
     141 -38.5994     142 -38.6001     143 -38.6091     144 -38.6130     145 -38.6081
     146 -35.8542     147 -35.5427     148 -35.4660     149 -35.5273     150 -35.5955
     151 -35.9833     152 -35.8347     153 -35.2749     154 -35.3667     155 -35.3957
     156 -35.3247     157 -35.7996     158 -34.2026     159 -34.2093     160 -66.8513
     161 -66.7540     162 -52.9974     163 -53.0636     164 -52.9099     165 -52.9193
 
 
 
 E-fermi :   1.9609     XC(G=0):  -6.8554     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9649      2.00000
      2     -18.9571      2.00000
      3     -18.9415      2.00000
      4     -18.9356      2.00000
      5     -18.9317      2.00000
      6     -18.9281      2.00000
      7     -18.7498      2.00000
      8     -18.7448      2.00000
      9     -18.7423      2.00000
     10     -18.7417      2.00000
     11     -18.7409      2.00000
     12     -18.7326      2.00000
     13     -18.7317      2.00000
     14     -18.7303      2.00000
     15     -18.7262      2.00000
     16     -18.7221      2.00000
     17     -18.7125      2.00000
     18     -18.6813      2.00000
     19     -18.6066      2.00000
     20     -18.6032      2.00000
     21     -18.5955      2.00000
     22     -18.5868      2.00000
     23     -18.5674      2.00000
     24     -18.5531      2.00000
     25     -16.1422      2.00000
     26     -15.8779      2.00000
     27     -11.2587      2.00000
     28     -11.1632      2.00000
     29      -9.9828      2.00000
     30      -9.6314      2.00000
     31      -9.5699      2.00000
     32      -9.5144      2.00000
     33      -9.5130      2.00000
     34      -9.1880      2.00000
     35      -9.1860      2.00000
     36      -9.0977      2.00000
     37      -8.8946      2.00000
     38      -8.7176      2.00000
     39      -8.7134      2.00000
     40      -8.4592      2.00000
     41      -8.2281      2.00000
     42      -8.2229      2.00000
     43      -8.1370      2.00000
     44      -8.1362      2.00000
     45      -8.0078      2.00000
     46      -8.0046      2.00000
     47      -7.9633      2.00000
     48      -7.9627      2.00000
     49      -7.8268      2.00000
     50      -7.8252      2.00000
     51      -7.8231      2.00000
     52      -7.8213      2.00000
     53      -7.7991      2.00000
     54      -7.7931      2.00000
     55      -7.7892      2.00000
     56      -7.7580      2.00000
     57      -7.7563      2.00000
     58      -7.7395      2.00000
     59      -7.7387      2.00000
     60      -7.6201      2.00000
     61      -7.6192      2.00000
     62      -7.6176      2.00000
     63      -7.6142      2.00000
     64      -7.4334      2.00000
     65      -7.4296      2.00000
     66      -7.3475      2.00000
     67      -7.3406      2.00000
     68      -7.3393      2.00000
     69      -7.3371      2.00000
     70      -7.1397      2.00000
     71      -7.0250      2.00000
     72      -7.0213      2.00000
     73      -6.9486      2.00000
     74      -6.9446      2.00000
     75      -6.9413      2.00000
     76      -6.9390      2.00000
     77      -6.8004      2.00000
     78      -6.7595      2.00000
     79      -6.7394      2.00000
     80      -6.6647      2.00000
     81      -6.6615      2.00000
     82      -6.6338      2.00000
     83      -6.6216      2.00000
     84      -6.5214      2.00000
     85      -6.4473      2.00000
     86      -6.4454      2.00000
     87      -6.3594      2.00000
     88      -6.3573      2.00000
     89      -6.3555      2.00000
     90      -6.3505      2.00000
     91      -6.1319      2.00000
     92      -5.8554      2.00000
     93      -5.7270      2.00000
     94      -5.7239      2.00000
     95      -5.7028      2.00000
     96      -5.6976      2.00000
     97      -5.6556      2.00000
     98      -5.6508      2.00000
     99      -5.6431      2.00000
    100      -5.6398      2.00000
    101      -5.6377      2.00000
    102      -5.6356      2.00000
    103      -5.4347      2.00000
    104      -5.4256      2.00000
    105      -5.3778      2.00000
    106      -5.3538      2.00000
    107      -5.0509      2.00000
    108      -5.0488      2.00000
    109      -5.0454      2.00000
    110      -5.0436      2.00000
    111      -5.0079      2.00000
    112      -4.9709      2.00000
    113      -4.9612      2.00000
    114      -4.8537      2.00000
    115      -4.8533      2.00000
    116      -4.8525      2.00000
    117      -4.8522      2.00000
    118      -4.8209      2.00000
    119      -4.7440      2.00000
    120      -4.7425      2.00000
    121      -4.7408      2.00000
    122      -4.7377      2.00000
    123      -4.6951      2.00000
    124      -4.6948      2.00000
    125      -4.6900      2.00000
    126      -4.6881      2.00000
    127      -4.6700      2.00000
    128      -4.6288      2.00000
    129      -4.6278      2.00000
    130      -4.6129      2.00000
    131      -4.6114      2.00000
    132      -4.5968      2.00000
    133      -4.5854      2.00000
    134      -4.4939      2.00000
    135      -4.4849      2.00000
    136      -4.1505      2.00000
    137      -4.1487      2.00000
    138      -4.0237      2.00000
    139      -4.0202      2.00000
    140      -3.8340      2.00000
    141      -3.8339      2.00000
    142      -3.7548      2.00000
    143      -3.7527      2.00000
    144      -3.7020      2.00000
    145      -3.6631      2.00000
    146      -3.4970      2.00000
    147      -3.4933      2.00000
    148      -3.2777      2.00000
    149      -3.1754      2.00000
    150      -3.1725      2.00000
    151      -3.1392      2.00000
    152      -3.1260      2.00000
    153      -3.0960      2.00000
    154      -3.0777      2.00000
    155      -2.9236      2.00000
    156      -2.9199      2.00000
    157      -2.8239      2.00000
    158      -2.8102      2.00000
    159      -2.7199      2.00000
    160      -2.6581      2.00000
    161      -2.6557      2.00000
    162      -2.6511      2.00000
    163      -2.6495      2.00000
    164      -2.6109      2.00000
    165      -2.6060      2.00000
    166      -2.6039      2.00000
    167      -2.6004      2.00000
    168      -2.4145      2.00000
    169      -2.4086      2.00000
    170      -2.3993      2.00000
    171      -2.3827      2.00000
    172      -2.3799      2.00000
    173      -2.3223      2.00000
    174      -2.2158      2.00000
    175      -2.2088      2.00000
    176      -2.2020      2.00000
    177      -2.1941      2.00000
    178      -2.1599      2.00000
    179      -2.1574      2.00000
    180      -2.1062      2.00000
    181      -2.0808      2.00000
    182      -2.0749      2.00000
    183      -2.0701      2.00000
    184      -2.0655      2.00000
    185      -2.0497      2.00000
    186      -2.0202      2.00000
    187      -1.9846      2.00000
    188      -1.9798      2.00000
    189      -1.9662      2.00000
    190      -1.9640      2.00000
    191      -1.9228      2.00000
    192      -1.9172      2.00000
    193      -1.9038      2.00000
    194      -1.9012      2.00000
    195      -1.8793      2.00000
    196      -1.8503      2.00000
    197      -1.8458      2.00000
    198      -1.8242      2.00000
    199      -1.8236      2.00000
    200      -1.8194      2.00000
    201      -1.8097      2.00000
    202      -1.7953      2.00000
    203      -1.7922      2.00000
    204      -1.7675      2.00000
    205      -1.6998      2.00000
    206      -1.6957      2.00000
    207      -1.6488      2.00000
    208      -1.6457      2.00000
    209      -1.6443      2.00000
    210      -1.6401      2.00000
    211      -1.6315      2.00000
    212      -1.5941      2.00000
    213      -1.5844      2.00000
    214      -1.5787      2.00000
    215      -1.5752      2.00000
    216      -1.5728      2.00000
    217      -1.5710      2.00000
    218      -1.5112      2.00000
    219      -1.5011      2.00000
    220      -1.4348      2.00000
    221      -1.1921      2.00000
    222      -1.1846      2.00000
    223      -1.0022      2.00000
    224      -0.9988      2.00000
    225      -0.9972      2.00000
    226      -0.9963      2.00000
    227      -0.9582      2.00000
    228      -0.9303      2.00000
    229      -0.8868      2.00000
    230      -0.8828      2.00000
    231      -0.8819      2.00000
    232      -0.8802      2.00000
    233      -0.8122      2.00000
    234      -0.8108      2.00000
    235      -0.7687      2.00000
    236      -0.7655      2.00000
    237      -0.7021      2.00000
    238      -0.5743      2.00000
    239      -0.5731      2.00000
    240      -0.5623      2.00000
    241      -0.5577      2.00000
    242      -0.5576      2.00000
    243      -0.5554      2.00000
    244      -0.5523      2.00000
    245      -0.5427      2.00000
    246      -0.5416      2.00000
    247      -0.2518      2.00000
    248      -0.2490      2.00000
    249      -0.1644      2.00000
    250      -0.1623      2.00000
    251      -0.1614      2.00000
    252      -0.1603      2.00000
    253      -0.1564      2.00000
    254      -0.1532      2.00000
    255      -0.1240      2.00000
    256      -0.1068      2.00000
    257      -0.1047      2.00000
    258      -0.0810      2.00000
    259      -0.0800      2.00000
    260       0.0423      2.00000
    261       0.1425      2.00000
    262       0.1461      2.00000
    263       0.1484      2.00000
    264       0.1527      2.00000
    265       0.1532      2.00000
    266       0.1550      2.00000
    267       0.1592      2.00000
    268       0.1614      2.00000
    269       0.3967      2.00000
    270       0.3987      2.00000
    271       0.4007      2.00000
    272       0.4029      2.00000
    273       0.4732      2.00000
    274       0.5436      2.00000
    275       0.5448      2.00000
    276       0.5472      2.00000
    277       0.5483      2.00000
    278       0.6092      2.00000
    279       0.6099      2.00000
    280       0.6911      2.00000
    281       0.6913      2.00000
    282       0.8038      2.00000
    283       0.8197      2.00000
    284       0.8710      2.00000
    285       0.9193      2.00000
    286       0.9249      2.00000
    287       0.9963      2.00000
    288       0.9982      2.00000
    289       1.0602      2.00000
    290       1.0784      2.00000
    291       1.2539      2.00001
    292       1.2563      2.00001
    293       1.2620      2.00001
    294       1.2651      2.00001
    295       1.4536      2.00196
    296       1.4850      2.00390
    297       1.7841      2.01703
    298       1.8020      1.97722
    299       2.5735     -0.00013
    300       2.6566     -0.00001
    301       2.6624     -0.00001
    302       2.7014     -0.00000
    303       2.7765     -0.00000
    304       2.7876     -0.00000
    305       2.8737     -0.00000
    306       2.8788     -0.00000
    307       2.8792     -0.00000
    308       3.1390     -0.00000
    309       3.1417     -0.00000
    310       3.3236     -0.00000
    311       3.3294     -0.00000
    312       3.4443     -0.00000
    313       3.4483     -0.00000
    314       3.4706     -0.00000
    315       3.4720     -0.00000
    316       3.6203     -0.00000
    317       3.6212     -0.00000
    318       3.6551     -0.00000
    319       3.6581     -0.00000
    320       3.6696     -0.00000
    321       3.6832     -0.00000
    322       3.7155     -0.00000
    323       3.7168     -0.00000
    324       3.7188     -0.00000
    325       3.7221     -0.00000
    326       3.7996     -0.00000
    327       3.8029     -0.00000
    328       3.8077     -0.00000
    329       3.8105     -0.00000
    330       3.8186     -0.00000
    331       3.8332     -0.00000
    332       3.8351     -0.00000
    333       3.9423     -0.00000
    334       3.9464     -0.00000
    335       3.9495     -0.00000
    336       3.9566     -0.00000
    337       3.9585     -0.00000
    338       3.9595     -0.00000
    339       4.0118     -0.00000
    340       4.0126     -0.00000
    341       4.0801     -0.00000
    342       4.0833     -0.00000
    343       4.1744     -0.00000
    344       4.3181     -0.00000
    345       4.3237     -0.00000
    346       4.3517     -0.00000
    347       4.3563     -0.00000
    348       4.3636     -0.00000
    349       4.3743     -0.00000
    350       4.4098     -0.00000
    351       4.4134     -0.00000
    352       4.4154     -0.00000
    353       4.4203     -0.00000
    354       4.4251     -0.00000
    355       4.6282     -0.00000
    356       4.6514     -0.00000
    357       4.7023     -0.00000
    358       4.7466     -0.00000
    359       4.7492     -0.00000
    360       4.7507     -0.00000
    361       4.7523     -0.00000
    362       4.8284     -0.00000
    363       4.8913     -0.00000
    364       4.9040     -0.00000
    365       4.9279     -0.00000
    366       4.9350     -0.00000
    367       4.9427     -0.00000
    368       4.9973     -0.00000
    369       4.9992     -0.00000
    370       5.1049     -0.00000
    371       5.1091     -0.00000
    372       5.1341     -0.00000
    373       5.1347     -0.00000
    374       5.1674     -0.00000
    375       5.1731     -0.00000
    376       5.2439     -0.00000
    377       5.2678     -0.00000
    378       5.2719     -0.00000
    379       5.3418     -0.00000
    380       5.3518     -0.00000
    381       5.3559     -0.00000
    382       5.3623     -0.00000
    383       5.3677     -0.00000
    384       5.3741     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9250      2.00000
      2     -18.8896      2.00000
      3     -18.8840      2.00000
      4     -18.8800      2.00000
      5     -18.8765      2.00000
      6     -18.8735      2.00000
      7     -18.8707      2.00000
      8     -18.8665      2.00000
      9     -18.8654      2.00000
     10     -18.8618      2.00000
     11     -18.8602      2.00000
     12     -18.8324      2.00000
     13     -18.6421      2.00000
     14     -18.6363      2.00000
     15     -18.6361      2.00000
     16     -18.6318      2.00000
     17     -18.6316      2.00000
     18     -18.6221      2.00000
     19     -18.6219      2.00000
     20     -18.6186      2.00000
     21     -18.6171      2.00000
     22     -18.6014      2.00000
     23     -18.5970      2.00000
     24     -18.5832      2.00000
     25     -16.1422      2.00000
     26     -15.8779      2.00000
     27     -11.2587      2.00000
     28     -11.1631      2.00000
     29      -9.5698      2.00000
     30      -9.4557      2.00000
     31      -9.4553      2.00000
     32      -9.1168      2.00000
     33      -9.1146      2.00000
     34      -9.0138      2.00000
     35      -9.0135      2.00000
     36      -9.0120      2.00000
     37      -9.0111      2.00000
     38      -8.8945      2.00000
     39      -8.7031      2.00000
     40      -8.7011      2.00000
     41      -8.6999      2.00000
     42      -8.6971      2.00000
     43      -8.6122      2.00000
     44      -8.6065      2.00000
     45      -8.2704      2.00000
     46      -8.2627      2.00000
     47      -8.2622      2.00000
     48      -8.2598      2.00000
     49      -8.0212      2.00000
     50      -8.0183      2.00000
     51      -7.8502      2.00000
     52      -7.8468      2.00000
     53      -7.8450      2.00000
     54      -7.8432      2.00000
     55      -7.7390      2.00000
     56      -7.7388      2.00000
     57      -7.7372      2.00000
     58      -7.7365      2.00000
     59      -7.6209      2.00000
     60      -7.6208      2.00000
     61      -7.6194      2.00000
     62      -7.6172      2.00000
     63      -7.4077      2.00000
     64      -7.4058      2.00000
     65      -7.3563      2.00000
     66      -7.3544      2.00000
     67      -7.3515      2.00000
     68      -7.3498      2.00000
     69      -7.3470      2.00000
     70      -7.3457      2.00000
     71      -7.3448      2.00000
     72      -7.3444      2.00000
     73      -6.9088      2.00000
     74      -6.8947      2.00000
     75      -6.8876      2.00000
     76      -6.8769      2.00000
     77      -6.8021      2.00000
     78      -6.7488      2.00000
     79      -6.7475      2.00000
     80      -6.7102      2.00000
     81      -6.7048      2.00000
     82      -6.6996      2.00000
     83      -6.6948      2.00000
     84      -6.6488      2.00000
     85      -6.6410      2.00000
     86      -6.6385      2.00000
     87      -6.6348      2.00000
     88      -6.2585      2.00000
     89      -6.2574      2.00000
     90      -6.0783      2.00000
     91      -6.0765      2.00000
     92      -5.7595      2.00000
     93      -5.7573      2.00000
     94      -5.6714      2.00000
     95      -5.6668      2.00000
     96      -5.6612      2.00000
     97      -5.6589      2.00000
     98      -5.5984      2.00000
     99      -5.5973      2.00000
    100      -5.5863      2.00000
    101      -5.5815      2.00000
    102      -5.5753      2.00000
    103      -5.5713      2.00000
    104      -5.3778      2.00000
    105      -5.2344      2.00000
    106      -5.2285      2.00000
    107      -5.2216      2.00000
    108      -5.2173      2.00000
    109      -5.0312      2.00000
    110      -5.0247      2.00000
    111      -5.0076      2.00000
    112      -4.8222      2.00000
    113      -4.6707      2.00000
    114      -4.6401      2.00000
    115      -4.6367      2.00000
    116      -4.6353      2.00000
    117      -4.6346      2.00000
    118      -4.6337      2.00000
    119      -4.6326      2.00000
    120      -4.6299      2.00000
    121      -4.6295      2.00000
    122      -4.5868      2.00000
    123      -4.2920      2.00000
    124      -4.2913      2.00000
    125      -4.2898      2.00000
    126      -4.2891      2.00000
    127      -4.2713      2.00000
    128      -4.2682      2.00000
    129      -4.2630      2.00000
    130      -4.2625      2.00000
    131      -4.1956      2.00000
    132      -4.1814      2.00000
    133      -3.8935      2.00000
    134      -3.8847      2.00000
    135      -3.8737      2.00000
    136      -3.8717      2.00000
    137      -3.6660      2.00000
    138      -3.6582      2.00000
    139      -3.6517      2.00000
    140      -3.6445      2.00000
    141      -3.6428      2.00000
    142      -3.6339      2.00000
    143      -3.6188      2.00000
    144      -3.2857      2.00000
    145      -3.2818      2.00000
    146      -3.2801      2.00000
    147      -3.2787      2.00000
    148      -3.2778      2.00000
    149      -3.2748      2.00000
    150      -3.2656      2.00000
    151      -3.0970      2.00000
    152      -2.8677      2.00000
    153      -2.8601      2.00000
    154      -2.8308      2.00000
    155      -2.8152      2.00000
    156      -2.8034      2.00000
    157      -2.7734      2.00000
    158      -2.7711      2.00000
    159      -2.7705      2.00000
    160      -2.7693      2.00000
    161      -2.7230      2.00000
    162      -2.7197      2.00000
    163      -2.7189      2.00000
    164      -2.7176      2.00000
    165      -2.7121      2.00000
    166      -2.6497      2.00000
    167      -2.6496      2.00000
    168      -2.6483      2.00000
    169      -2.6462      2.00000
    170      -2.5267      2.00000
    171      -2.5227      2.00000
    172      -2.4012      2.00000
    173      -2.3593      2.00000
    174      -2.3585      2.00000
    175      -2.1470      2.00000
    176      -2.1444      2.00000
    177      -2.1399      2.00000
    178      -2.1391      2.00000
    179      -2.1067      2.00000
    180      -2.0986      2.00000
    181      -2.0889      2.00000
    182      -2.0730      2.00000
    183      -2.0680      2.00000
    184      -2.0538      2.00000
    185      -2.0353      2.00000
    186      -1.9999      2.00000
    187      -1.9956      2.00000
    188      -1.9804      2.00000
    189      -1.9797      2.00000
    190      -1.9736      2.00000
    191      -1.9642      2.00000
    192      -1.9626      2.00000
    193      -1.9564      2.00000
    194      -1.9471      2.00000
    195      -1.9441      2.00000
    196      -1.9384      2.00000
    197      -1.9248      2.00000
    198      -1.8755      2.00000
    199      -1.8636      2.00000
    200      -1.8622      2.00000
    201      -1.8613      2.00000
    202      -1.8560      2.00000
    203      -1.8483      2.00000
    204      -1.7850      2.00000
    205      -1.7811      2.00000
    206      -1.7614      2.00000
    207      -1.7564      2.00000
    208      -1.7518      2.00000
    209      -1.7505      2.00000
    210      -1.7352      2.00000
    211      -1.7288      2.00000
    212      -1.7068      2.00000
    213      -1.7022      2.00000
    214      -1.6835      2.00000
    215      -1.6827      2.00000
    216      -1.6186      2.00000
    217      -1.6179      2.00000
    218      -1.5854      2.00000
    219      -1.5843      2.00000
    220      -1.5810      2.00000
    221      -1.5803      2.00000
    222      -1.5758      2.00000
    223      -1.4284      2.00000
    224      -1.4270      2.00000
    225      -1.3961      2.00000
    226      -1.3947      2.00000
    227      -1.3281      2.00000
    228      -1.3266      2.00000
    229      -1.3254      2.00000
    230      -1.3231      2.00000
    231      -1.1093      2.00000
    232      -1.1083      2.00000
    233      -1.1079      2.00000
    234      -1.1057      2.00000
    235      -1.1027      2.00000
    236      -1.0965      2.00000
    237      -0.8921      2.00000
    238      -0.8909      2.00000
    239      -0.7680      2.00000
    240      -0.7636      2.00000
    241      -0.7605      2.00000
    242      -0.7593      2.00000
    243      -0.7266      2.00000
    244      -0.7223      2.00000
    245      -0.7212      2.00000
    246      -0.7199      2.00000
    247      -0.7028      2.00000
    248      -0.6997      2.00000
    249      -0.6574      2.00000
    250      -0.6546      2.00000
    251      -0.5397      2.00000
    252      -0.5350      2.00000
    253      -0.3156      2.00000
    254      -0.3142      2.00000
    255      -0.3128      2.00000
    256      -0.3116      2.00000
    257      -0.2487      2.00000
    258      -0.2477      2.00000
    259      -0.2443      2.00000
    260      -0.2436      2.00000
    261      -0.1629      2.00000
    262      -0.1617      2.00000
    263      -0.1592      2.00000
    264      -0.1585      2.00000
    265      -0.0809      2.00000
    266      -0.0677      2.00000
    267      -0.0484      2.00000
    268      -0.0468      2.00000
    269       0.1886      2.00000
    270       0.1955      2.00000
    271       0.1996      2.00000
    272       0.2013      2.00000
    273       0.2842      2.00000
    274       0.2940      2.00000
    275       0.3480      2.00000
    276       0.3519      2.00000
    277       0.3555      2.00000
    278       0.3592      2.00000
    279       0.3641      2.00000
    280       0.3666      2.00000
    281       0.3692      2.00000
    282       0.3699      2.00000
    283       0.5807      2.00000
    284       0.5811      2.00000
    285       0.5845      2.00000
    286       0.5850      2.00000
    287       0.8585      2.00000
    288       0.8628      2.00000
    289       0.8741      2.00000
    290       0.9023      2.00000
    291       0.9037      2.00000
    292       0.9053      2.00000
    293       0.9085      2.00000
    294       0.9919      2.00000
    295       0.9950      2.00000
    296       0.9964      2.00000
    297       1.0007      2.00000
    298       1.0782      2.00000
    299       2.8480     -0.00000
    300       2.8546     -0.00000
    301       3.0951     -0.00000
    302       3.0982     -0.00000
    303       3.4091     -0.00000
    304       3.4167     -0.00000
    305       3.5034     -0.00000
    306       3.5074     -0.00000
    307       3.5373     -0.00000
    308       3.5482     -0.00000
    309       3.5513     -0.00000
    310       3.5534     -0.00000
    311       3.7112     -0.00000
    312       3.7124     -0.00000
    313       3.7134     -0.00000
    314       3.7141     -0.00000
    315       3.8749     -0.00000
    316       3.8810     -0.00000
    317       3.8816     -0.00000
    318       3.8817     -0.00000
    319       3.9225     -0.00000
    320       3.9279     -0.00000
    321       3.9335     -0.00000
    322       3.9346     -0.00000
    323       3.9758     -0.00000
    324       3.9765     -0.00000
    325       4.1593     -0.00000
    326       4.1649     -0.00000
    327       4.1692     -0.00000
    328       4.1726     -0.00000
    329       4.4222     -0.00000
    330       4.4244     -0.00000
    331       4.4260     -0.00000
    332       4.4301     -0.00000
    333       4.4975     -0.00000
    334       4.5018     -0.00000
    335       4.5544     -0.00000
    336       4.5564     -0.00000
    337       4.5852     -0.00000
    338       4.5971     -0.00000
    339       4.7406     -0.00000
    340       4.7452     -0.00000
    341       4.7463     -0.00000
    342       4.7489     -0.00000
    343       4.7699     -0.00000
    344       4.7796     -0.00000
    345       4.7859     -0.00000
    346       4.8003     -0.00000
    347       4.8084     -0.00000
    348       4.8105     -0.00000
    349       4.8111     -0.00000
    350       4.8142     -0.00000
    351       5.0603     -0.00000
    352       5.0653     -0.00000
    353       5.0668     -0.00000
    354       5.0698     -0.00000
    355       5.2009     -0.00000
    356       5.2044     -0.00000
    357       5.2054     -0.00000
    358       5.2199     -0.00000
    359       5.2821     -0.00000
    360       5.2856     -0.00000
    361       5.2877     -0.00000
    362       5.2945     -0.00000
    363       5.3049     -0.00000
    364       5.3054     -0.00000
    365       5.3062     -0.00000
    366       5.3065     -0.00000
    367       5.3570     -0.00000
    368       5.3711     -0.00000
    369       5.3856     -0.00000
    370       5.3874     -0.00000
    371       5.3964     -0.00000
    372       5.4039     -0.00000
    373       5.4205     -0.00000
    374       5.4909     -0.00000
    375       5.5515     -0.00000
    376       5.5548     -0.00000
    377       5.5661     -0.00000
    378       5.6245     -0.00000
    379       5.6398     -0.00000
    380       5.6443     -0.00000
    381       5.6524     -0.00000
    382       5.6737     -0.00000
    383       5.6993     -0.00000
    384       5.7025     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.902  26.374  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.374  36.806  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.251   0.000  -0.000   7.925   0.000  -0.000
 -0.000  -0.000   0.000   4.251  -0.000   0.000   7.925  -0.000
  0.000   0.000  -0.000  -0.000   4.251  -0.000  -0.000   7.925
 -0.000  -0.000   7.925   0.000  -0.000  14.785   0.000  -0.000
 -0.000  -0.000   0.000   7.925  -0.000   0.000  14.785  -0.000
  0.000   0.000  -0.000  -0.000   7.925  -0.000  -0.000  14.784
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.002   0.001   0.000  -0.000  -0.000
  0.001   0.002   2.895  -0.003  -0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.893   0.001   0.000  -0.647  -0.000
 -0.000   0.001  -0.000   0.001   2.937  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.647  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   19874.64697-28198.71807 19265.95076    57.49316   -13.07375   119.36377
  Hartree 27244.30770-21037.56630 26682.45639    39.14565   -16.93867    80.98662
  E(xc)   -2178.63702 -2172.54749 -2177.11358     0.05578    -0.00632     0.12226
  Local  -54644.60857 42009.16501-53483.72261   -94.78683    30.65082  -195.96466
  n-local  2993.33889  3025.56917  2952.78039     0.64659     0.18945     0.70992
  augment  -396.74194  -405.15842  -384.85147    -0.04041     0.01518    -0.17516
  Kinetic  6852.78005  6483.68967  6884.61740    -2.11223    -0.21052    -4.82827
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total        7.4370826    -33.2154182      2.4682816      0.4017039      0.6261879      0.2144968
  in kB        3.2988398    -14.7332427      1.0948467      0.1781823      0.2777559      0.0951436
  external PRESSURE =      -3.4465187 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.524E-02 0.272E+02 0.158E+01   0.141E-01 -.271E+02 -.158E+01   -.213E-01 -.707E-01 0.628E-01   -.211E-06 0.293E-05 -.179E-04
   -.282E-06 -.169E+02 0.170E+01   0.105E-01 0.168E+02 -.169E+01   -.216E-01 0.698E-01 -.672E-01   -.180E-06 -.341E-05 -.241E-04
   0.430E-01 0.272E+02 0.160E+01   -.237E-01 -.271E+02 -.152E+01   -.279E-01 -.564E-01 -.113E+00   -.227E-05 -.636E-05 0.798E-05
   0.436E-01 -.173E+02 0.669E+00   -.275E-01 0.172E+02 -.744E+00   -.262E-01 0.632E-01 0.107E+00   -.515E-06 -.636E-05 -.391E-04
   -.440E+01 -.105E+03 0.190E+02   0.383E+01 0.104E+03 -.147E+02   0.481E+00 0.607E+00 -.424E+01   -.202E-04 0.190E-03 -.437E-04
   -.381E+01 0.120E+03 0.318E+00   0.327E+01 -.119E+03 -.476E+01   0.557E+00 -.991E+00 0.433E+01   -.335E-04 0.549E-03 -.357E-03
   -.524E+01 -.985E+02 0.143E+02   0.446E+01 0.979E+02 -.184E+02   0.795E+00 0.341E+00 0.388E+01   -.103E-04 0.215E-03 0.106E-03
   -.469E+01 0.121E+03 0.188E+01   0.397E+01 -.121E+03 0.211E+01   0.733E+00 -.301E+00 -.381E+01   0.305E-04 -.759E-03 -.533E-03
   -.508E-01 0.118E+03 -.265E-01   -.357E-02 -.119E+03 -.176E+00   0.422E-01 0.367E+00 0.386E+00   -.501E-05 0.140E-03 0.745E-04
   0.914E-01 -.111E+03 0.958E+01   -.124E+00 0.111E+03 -.938E+01   0.311E-01 -.366E+00 -.340E+00   0.308E-05 0.105E-05 -.309E-04
   0.469E+00 0.115E+03 0.701E+01   -.455E+00 -.116E+03 -.674E+01   0.331E-01 0.311E+00 -.347E+00   -.838E-06 0.860E-04 0.460E-04
   0.555E+00 -.112E+03 -.596E+00   -.537E+00 0.112E+03 0.353E+00   0.228E-01 -.360E+00 0.312E+00   -.227E-05 -.196E-05 0.200E-04
   -.290E+00 -.593E+02 0.448E+01   0.291E+00 0.592E+02 -.427E+01   -.272E-01 0.166E+00 -.856E-01   -.182E-06 -.268E-04 -.337E-05
   -.289E+00 0.708E+02 0.105E+01   0.299E+00 -.707E+02 -.124E+01   -.336E-01 -.135E+00 0.498E-01   -.942E-06 0.845E-04 0.310E-05
   -.256E+00 -.575E+02 0.359E+01   0.254E+00 0.574E+02 -.368E+01   -.246E-01 0.659E-01 -.386E-01   0.204E-05 -.156E-04 0.341E-05
   -.259E+00 0.711E+02 0.675E+00   0.264E+00 -.711E+02 -.604E+00   -.283E-01 -.458E-01 0.453E-01   -.252E-05 0.102E-03 -.783E-05
   -.485E-02 0.272E+02 -.655E+00   0.141E-01 -.271E+02 0.603E+00   -.209E-01 -.552E-01 0.947E-01   -.249E-06 0.144E-04 0.132E-04
   -.260E-03 -.145E+02 0.358E+00   0.942E-02 0.145E+02 -.305E+00   -.210E-01 0.597E-01 -.917E-01   -.101E-05 0.586E-05 0.277E-04
   -.131E-04 0.272E+02 -.119E+01   0.358E-02 -.271E+02 0.126E+01   -.161E-01 -.563E-01 -.989E-01   -.631E-06 0.264E-04 0.252E-04
   0.142E-01 -.147E+02 0.127E+01   -.566E-02 0.147E+02 -.133E+01   -.200E-01 0.472E-01 0.103E+00   -.152E-05 0.664E-05 0.584E-05
   -.485E+01 -.905E+02 -.646E+01   0.427E+01 0.898E+02 0.106E+02   0.525E+00 0.429E+00 -.394E+01   -.297E-04 -.429E-03 0.810E-04
   -.375E+01 0.107E+03 0.120E+01   0.318E+01 -.106E+03 -.533E+01   0.531E+00 -.394E+00 0.389E+01   -.650E-05 0.349E-03 -.118E-03
   -.485E+01 -.974E+02 -.984E+01   0.415E+01 0.968E+02 0.578E+01   0.684E+00 0.310E+00 0.385E+01   0.373E-05 -.945E-04 -.110E-04
   -.402E+01 0.109E+03 0.383E+01   0.332E+01 -.109E+03 0.223E+00   0.689E+00 -.377E+00 -.383E+01   0.207E-05 0.108E-03 -.239E-05
   0.128E-01 0.113E+03 -.514E+01   -.481E-01 -.114E+03 0.488E+01   0.305E-01 0.311E+00 0.406E+00   0.127E-05 0.743E-04 -.378E-05
   -.135E+00 -.987E+02 0.434E+01   0.112E+00 0.991E+02 -.405E+01   0.246E-01 -.244E+00 -.428E+00   -.725E-05 -.346E-04 -.339E-04
   0.173E+00 0.115E+03 0.227E+00   -.187E+00 -.115E+03 0.236E-01   0.166E-01 0.266E+00 -.341E+00   0.426E-05 0.453E-04 -.374E-04
   0.227E+00 -.996E+02 0.675E+00   -.203E+00 0.100E+03 -.951E+00   -.292E-01 -.302E+00 0.356E+00   -.949E-06 -.958E-05 0.192E-04
   -.345E+00 -.555E+02 -.137E+01   0.340E+00 0.555E+02 0.148E+01   -.244E-01 0.154E-01 0.435E-01   -.702E-06 -.373E-04 0.514E-05
   -.274E+00 0.686E+02 0.184E+00   0.280E+00 -.686E+02 -.315E+00   -.284E-01 -.565E-01 -.333E-02   -.187E-06 0.333E-04 -.331E-05
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   0.524E+02 -.124E+03 0.200E+02   -.578E+02 0.128E+03 -.234E+02   0.539E+01 -.460E+01 0.374E+01   0.102E-03 -.528E-05 0.113E-03
   0.505E+02 -.136E+03 -.310E+02   -.559E+02 0.140E+03 0.343E+02   0.544E+01 -.460E+01 -.363E+01   -.204E-03 0.337E-03 0.178E-03
   0.500E+02 -.137E+03 0.264E+02   -.555E+02 0.142E+03 -.299E+02   0.543E+01 -.463E+01 0.372E+01   0.251E-03 -.425E-04 0.166E-03
   0.633E+01 -.417E+02 0.838E+01   -.694E+01 0.467E+02 -.114E+02   0.583E+00 -.483E+01 0.300E+01   0.225E-04 -.373E-03 0.301E-03
   0.381E+02 -.111E+02 -.658E+02   -.412E+02 0.113E+02 0.693E+02   0.338E+01 -.237E+00 -.399E+01   0.772E-04 -.864E-04 0.151E-03
   -.575E+02 -.103E+02 -.460E+02   0.620E+02 0.103E+02 0.479E+02   -.480E+01 -.343E-01 -.205E+01   -.121E-03 -.695E-04 0.193E-03
   -.545E+02 -.224E+02 -.446E+02   0.589E+02 0.217E+02 0.466E+02   -.474E+01 0.820E+00 -.205E+01   -.118E-03 0.341E-03 0.116E-03
   0.406E+02 -.289E+02 -.648E+02   -.438E+02 0.289E+02 0.684E+02   0.342E+01 0.281E-01 -.401E+01   0.633E-04 0.331E-03 0.106E-03
   0.157E+02 0.419E+00 0.139E+02   -.170E+02 -.500E+01 -.173E+02   0.124E+01 0.440E+01 0.335E+01   0.374E-04 0.387E-03 0.175E-03
   -.417E+01 -.374E+02 -.144E+02   0.485E+01 0.422E+02 0.179E+02   -.706E+00 -.456E+01 -.336E+01   0.257E-04 -.914E-04 0.907E-04
   -.456E+02 -.753E+01 0.595E+02   0.490E+02 0.757E+01 -.625E+02   -.386E+01 -.351E-01 0.328E+01   0.523E-04 -.807E-04 -.101E-03
   0.509E+02 -.115E+02 0.500E+02   -.548E+02 0.122E+02 -.524E+02   0.430E+01 -.776E+00 0.277E+01   -.409E-04 -.876E-04 -.882E-04
   0.535E+02 -.263E+02 0.516E+02   -.574E+02 0.264E+02 -.540E+02   0.434E+01 -.385E-01 0.278E+01   -.377E-04 0.106E-03 -.892E-04
   -.431E+02 -.225E+02 0.605E+02   0.466E+02 0.222E+02 -.636E+02   -.386E+01 0.363E+00 0.328E+01   0.463E-04 0.101E-03 -.902E-04
   0.536E+01 0.620E+01 -.111E+02   -.538E+01 -.112E+02 0.144E+02   -.214E-01 0.482E+01 -.314E+01   0.243E-04 0.390E-04 0.509E-04
   -.383E+02 -.261E+02 0.274E+01   0.402E+02 0.286E+02 -.283E+01   -.172E+01 -.246E+01 0.811E-01   0.142E-04 -.109E-03 0.124E-03
   -.337E+02 -.810E+01 0.566E+01   0.353E+02 0.543E+01 -.591E+01   -.137E+01 0.269E+01 0.245E+00   -.129E-04 0.204E-03 0.647E-04
   0.658E+02 -.980E+02 -.207E+02   -.782E+02 0.991E+02 0.129E+02   0.121E+02 -.127E+01 0.997E+01   0.141E-03 0.679E-03 0.108E-02
   0.524E+02 -.838E+02 0.660E+01   -.607E+02 0.840E+02 0.446E+01   0.825E+01 -.269E+00 -.115E+02   0.775E-04 0.227E-03 0.675E-03
   -.104E+02 -.996E+02 -.133E+03   0.109E+02 0.102E+03 0.135E+03   -.606E+00 -.286E+01 -.199E+01   0.437E-04 -.160E-03 0.105E-02
   0.746E+01 -.518E+02 -.123E+03   -.734E+01 0.495E+02 0.125E+03   -.178E+00 0.285E+01 -.197E+01   0.289E-05 0.105E-02 0.682E-03
   0.911E+01 -.942E+02 0.122E+03   -.914E+01 0.968E+02 -.124E+03   -.794E-01 -.293E+01 0.168E+01   0.838E-04 0.223E-03 -.253E-03
   0.270E+02 -.400E+02 0.129E+03   -.274E+02 0.375E+02 -.131E+03   0.285E+00 0.295E+01 0.168E+01   0.399E-04 -.106E-03 -.296E-03
 -----------------------------------------------------------------------------------------------
   0.435E+03 -.739E+00 0.572E+01   0.746E-13 -.264E-11 -.540E-12   -.435E+03 0.919E+00 -.570E+01   0.123E-03 0.395E-02 0.148E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.012033     -0.007595      0.056869
      0.00000     12.39458      3.05075        -0.010736      0.020791     -0.058164
      1.93346     10.46111      5.78509        -0.008196     -0.014552     -0.036328
      1.93346     12.39458      1.68358        -0.009642      0.018470      0.032325
     -0.03329     18.16080      4.47564        -0.088139     -0.149707      0.118346
     -0.04519      4.70349      3.00276         0.012350     -0.005302     -0.106710
      1.90277     18.14668      5.76991         0.021463     -0.267799     -0.179408
      1.89356      4.71563      1.70670         0.006483      0.256717      0.180085
     -0.04144      6.59245      4.41464        -0.011790     -0.058928      0.183052
     -0.04121     16.26882      3.05740        -0.000606      0.062481     -0.142486
      1.88576      6.60870      5.77282         0.047521     -0.170288     -0.083240
      1.88510     16.25219      1.69714         0.041909      0.134996      0.068557
      0.00000     14.32804      4.41792        -0.025124      0.085918      0.123221
      0.00000      8.52765      3.05075        -0.023200     -0.060975     -0.144064
      1.93346     14.32804      5.78509        -0.026587      0.000440     -0.125747
      1.93346      8.52765      1.68358        -0.022402      0.012078      0.116389
      0.00000     10.46111      9.88659        -0.011159     -0.015545      0.042274
      0.00000     12.39458      8.51942        -0.011451      0.014522     -0.038947
      1.93346     10.46111     11.25376        -0.012142     -0.017375     -0.033374
      1.93346     12.39458      7.15225        -0.011089      0.014451      0.033586
     -0.04067     18.15649      9.91940        -0.055679     -0.262277      0.165547
     -0.03827      4.69676      8.49443        -0.037546      0.307308     -0.240631
      1.89160     18.15658     11.23200        -0.012122     -0.310121     -0.204635
      1.89388      4.70120      7.17647        -0.013175      0.271184      0.219391
     -0.03922      6.60556      9.89029        -0.004366     -0.146610      0.138292
     -0.04285     16.24934      8.51826         0.002528      0.167370     -0.138617
      1.89313      6.60853     11.24344         0.002539     -0.169006     -0.090664
      1.89326     16.23957      7.17108        -0.004479      0.183831      0.079447
      0.00000     14.32804      9.88659        -0.028464     -0.002157      0.153292
      0.00000      8.52765      8.51942        -0.021781     -0.005242     -0.134268
      1.93346     14.32804     11.25376        -0.025040      0.000311     -0.130242
      1.93346      8.52765      7.15225        -0.044103     -0.011675      0.116005
      0.00000     10.46111     15.35526        -0.010254     -0.014586      0.050832
      0.00000     12.39458     13.98809        -0.011047      0.017528     -0.044057
      1.93346     10.46111      0.31642        -0.011919     -0.002764     -0.035825
      1.93346     12.39458     12.62092        -0.013349      0.013584      0.044019
     -0.03641     18.15814     15.37704        -0.043264     -0.290167      0.211761
     -0.03723      4.69689     13.96453        -0.018214      0.273652     -0.215955
      1.89572     18.15564      0.28949        -0.043689     -0.268491     -0.206447
      1.89642      4.69917     12.64567        -0.046251      0.278034      0.210179
     -0.04256      6.60898     15.35650         0.004013     -0.167174      0.148170
     -0.04170     16.24855     13.98078        -0.003968      0.150060     -0.115703
      1.89309      6.61677      0.29759        -0.002282     -0.183717     -0.087016
      1.89196     16.24512     12.63109        -0.003284      0.175172      0.082869
      0.00000     14.32804     15.35526        -0.026238      0.004567      0.142337
      0.00000      8.52765     13.98809        -0.025674      0.018470     -0.167508
      1.93346     14.32804      0.31642        -0.044900      0.057890     -0.104301
      1.93346      8.52765     12.62092        -0.024757     -0.013092      0.135224
      3.86693     10.46111      4.41792        -0.011649     -0.001244      0.031534
      3.86693     12.39458      3.05075        -0.011843      0.013784     -0.032883
      5.80039     10.46111      5.78509        -0.013297     -0.014037     -0.038790
      5.80039     12.39458      1.68358        -0.013396      0.019536      0.034383
      3.83318     18.15182      4.44139        -0.095487     -0.278728      0.197250
      3.82690      4.70754      3.02819        -0.056382      0.259980     -0.200538
      5.75937     18.15269      5.76736        -0.090988     -0.310245     -0.182597
      5.75686      4.71791      1.70134        -0.123077      0.152468      0.163535
      3.82601      6.61247      4.42902        -0.013810     -0.174217      0.116371
      3.82708     16.24665      3.03785        -0.002352      0.163911     -0.096497
      5.76644      6.60852      5.77117        -0.063081     -0.163001     -0.075345
      5.76901     16.25401      1.69586        -0.068576      0.114620      0.066460
      3.86693     14.32804      4.41792        -0.020787      0.036769      0.117565
      3.86693      8.52765      3.05075        -0.024820      0.001586     -0.138289
      5.80039     14.32804      5.78509        -0.024037      0.022212     -0.119179
      5.80039      8.52765      1.68358        -0.028820      0.010874      0.122976
      3.86693     10.46111      9.88659        -0.011566     -0.011717      0.036483
      3.86693     12.39458      8.51942        -0.011691      0.012308     -0.036258
      5.80039     10.46111     11.25376        -0.010970     -0.018099     -0.034028
      5.80039     12.39458      7.15225        -0.011127      0.017465      0.038078
      3.82591     18.15818      9.91358        -0.057484     -0.287790      0.174344
      3.83063      4.69886      8.49673        -0.063675      0.273103     -0.242220
      5.75633     18.15556     11.23011        -0.020017     -0.310505     -0.194665
      5.76179      4.69992      7.17439        -0.029081      0.263772      0.220581
      3.82763      6.60812      9.89278        -0.003481     -0.159235      0.127742
      3.82654     16.24409      8.51810        -0.004997      0.195172     -0.129932
      5.76284      6.60840     11.24257        -0.017837     -0.167122     -0.086353
      5.75888     16.24694      7.16618        -0.021538      0.133875      0.109535
      3.86693     14.32804      9.88659        -0.020078     -0.024362      0.171393
      3.86693      8.52765      8.51942        -0.021592     -0.017830     -0.140931
      5.80039     14.32804     11.25376        -0.023596      0.000352     -0.126218
      5.80039      8.52765      7.15225        -0.008135     -0.020262      0.117276
      3.86693     10.46111     15.35526        -0.011550     -0.013399      0.050978
      3.86693     12.39458     13.98809        -0.010784      0.013355     -0.040635
      5.80039     10.46111      0.31642        -0.011035     -0.003039     -0.039207
      5.80039     12.39458     12.62092        -0.010152      0.015493      0.044937
      3.82940     18.15819     15.37391        -0.044530     -0.304694      0.233104
      3.83128      4.69783     13.96235        -0.028828      0.268753     -0.208480
      5.76227     18.15619      0.28650        -0.047017     -0.275380     -0.199800
      5.76530      4.69807     12.64361        -0.057921      0.273959      0.210693
      3.82627      6.61244     15.35076        -0.033267     -0.198650      0.179214
      3.82529     16.24630     13.97947         0.001367      0.161805     -0.112794
      5.75560      6.61746      0.29652        -0.001986     -0.167703     -0.099256
      5.75981     16.24656     12.63022        -0.019952      0.161649      0.095618
      3.86693     14.32804     15.35526        -0.024510      0.021504      0.157714
      3.86693      8.52765     13.98809        -0.023685      0.053518     -0.197511
      5.80039     14.32804      0.31642        -0.001573      0.062755     -0.104211
      5.80039      8.52765     12.62092        -0.019497     -0.016783      0.134065
      6.97090     24.98174      8.67992         0.489969      0.038120     -1.079697
     -0.08261      3.08914      3.55276         1.019547      0.806824      0.690655
      1.85811      3.14556      1.08462        -0.035303     -0.402316      0.019437
     -0.07027      3.12091      9.10847        -0.023910     -0.266083     -0.018495
      1.85364      3.13058      6.54913         0.055283     -0.219608     -0.028516
     -0.06860      3.12321     14.58919        -0.029180     -0.229558     -0.053711
      1.85807      3.12573     12.02598         0.081148     -0.206743     -0.043449
      3.79717      3.13361      3.65332        -0.038399     -0.218795     -0.078049
      5.73027      3.12874      1.10304        -0.053001     -0.175965      0.061649
      3.80274      3.12669      9.12353        -0.000982     -0.220074     -0.033065
      5.72825      3.12133      6.56223         0.044680     -0.190291     -0.004158
      3.80234      3.12755     14.59610        -0.011856     -0.207398     -0.050517
      5.72744      3.12149     12.02895         0.073276     -0.193758     -0.029911
     -0.07482     19.75840      3.90624         0.200513      0.077990     -0.121228
      1.85992     19.71633      6.39297         0.289546      0.097578      0.214352
     -0.07082     19.73146      9.29798         0.000938      0.229424      0.023788
      1.85143     19.72471     11.85966         0.088072      0.235477      0.064823
     -0.06710     19.73149     14.75430         0.001684      0.241079      0.010498
      1.85136     19.72767      0.91454         0.098177      0.184240      0.041349
      3.79390     19.72416      3.81515         0.019584      0.217849      0.028723
      5.71235     19.72830      6.38024         0.023768      0.291324      0.022191
      3.80568     19.72965      9.28424         0.009812      0.215951      0.023308
      5.71777     19.72718     11.85223         0.066193      0.248191      0.041582
      3.80171     19.72976     14.74726         0.009074      0.220275      0.008131
      5.72312     19.72955      0.90734         0.100074      0.185662      0.038203
      7.01035      2.59800      3.04560        -0.936987     -0.632926     -0.450518
      1.21431      2.57899      1.57034         0.155382      0.326602     -0.357833
      6.99935      2.58621      8.61974         0.089947      0.164778      0.342514
      1.20136      2.58071      7.03285         0.037681      0.147678     -0.295613
      6.99701      2.58571     14.10912         0.094558      0.169930      0.348020
      1.19503      2.58259     12.50056         0.011978      0.123726     -0.278092
      3.12982      2.58710      3.18184         0.108223      0.207774      0.354209
      5.04065      2.60629      1.57031         0.122168      0.178555     -0.350584
      3.13059      2.58242      8.65940         0.071998      0.160611      0.327139
      5.05244      2.58772      7.03179         0.042486      0.132870     -0.306518
      3.12911      2.58649     14.12890         0.078272      0.159343      0.334571
      5.05547      2.58636     12.50054         0.019049      0.118446     -0.285883
      7.00465     20.28685      4.40521        -0.074994     -0.093447     -0.202983
      1.23193     20.27944      5.90442        -0.164156     -0.032847      0.135434
      7.00481     20.27683      9.78180         0.084073     -0.178814     -0.329548
      1.20647     20.27714     11.37102         0.003469     -0.126013      0.273546
      6.99751     20.27204     15.22739         0.069208     -0.164857     -0.322506
      1.19652     20.27262      0.43151        -0.005423     -0.115803      0.265360
      3.13059     20.27532      4.28362         0.066320     -0.196639     -0.321742
      5.03111     20.26077      5.91571         0.066695     -0.172600      0.311958
      3.13081     20.27860      9.73792         0.061050     -0.164295     -0.325268
      5.05147     20.26777     11.37813         0.022008     -0.132915      0.291010
      3.12780     20.27178     15.21022         0.054141     -0.148397     -0.313700
      5.05593     20.27059      0.43738        -0.002469     -0.110714      0.268651
      6.40998     27.07994     10.50686        -0.029486      0.183351     -0.050856
      5.79555     26.20222     11.94421         0.270202     -0.092482     -0.488013
      7.55164     26.16133     11.53169        -0.301672     -0.017037     -0.094626
      7.36739     23.55549     11.44855        -0.301803      0.051026     -0.098421
      5.62161     23.73035     11.86262         0.262443      0.075805     -0.463744
      6.11388     22.87926     10.36088        -0.059961     -0.180834     -0.058979
      6.21294     27.19463      7.11177        -0.020443      0.179188      0.151234
      6.94044     26.33314      5.72314        -0.435122      0.008306      0.306014
      5.14142     26.49312      5.85437         0.452658     -0.134262      0.387099
      4.96327     23.91042      5.77864         0.479795      0.031728      0.390988
      6.76833     23.82020      5.65719        -0.403918      0.023445      0.272902
      5.91457     22.99003      6.99547        -0.041167     -0.182170      0.137740
      0.08740     26.21245      8.64317         0.176456     -0.048486     -0.010669
      7.64169     23.65042      8.56683         0.187229      0.010274     -0.009063
      6.28439     24.98577     10.22635        -0.248661     -0.213645      2.116587
      6.02967     25.09285      7.22957        -0.045700     -0.105289     -0.450220
      6.52234     26.16357     11.09101        -0.143123     -0.419846      0.261990
      6.35029     23.72450     11.01213        -0.064071      0.576420      0.181602
      6.07966     26.33368      6.45496        -0.113313     -0.325611     -0.758684
      5.91089     23.89576      6.38676        -0.108205      0.489463     -0.645346
 -----------------------------------------------------------------------------------
    total drift:                               -0.067597      0.183918      0.025868


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -894.1041714749 eV

  energy  without entropy=     -894.1169857159  energy(sigma->0) =     -894.10844289
 
 d Force = 0.1877625E+00[ 0.301E-01, 0.345E+00]  d Energy = 0.1872704E+00 0.492E-03
 d Force =-0.3529042E+03[-0.356E+03,-0.350E+03]  d Ewald  =-0.3529108E+03 0.663E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.9762866E-01  (-0.4367271E+01)
 number of electron     596.0000207 magnetization 
 augmentation part       -4.8362303 magnetization 

  free energy =  -0.894201790877E+03  energy without entropy=  -0.894214495446E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1275436E+00  (-0.1472512E+00)
 number of electron     596.0000208 magnetization 
 augmentation part       -4.8768420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8426
  0.8426

  free energy =  -0.894329334450E+03  energy without entropy=  -0.894342005227E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.5879222E-02  (-0.4260015E-02)
 number of electron     596.0000207 magnetization 
 augmentation part       -4.9010632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3003
  1.1162  1.4843

  free energy =  -0.894323455228E+03  energy without entropy=  -0.894336142797E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.8273029E-03  (-0.1622516E-02)
 number of electron     596.0000207 magnetization 
 augmentation part       -4.8998633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3646
  2.1186  0.9876  0.9876

  free energy =  -0.894322627925E+03  energy without entropy=  -0.894335348255E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.8623309E-03  (-0.6711982E-03)
 number of electron     596.0000207 magnetization 
 augmentation part       -4.8913631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3411
  2.3793  0.8695  1.0577  1.0577

  free energy =  -0.894323490256E+03  energy without entropy=  -0.894336196873E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.2635740E-04  (-0.1184057E-03)
 number of electron     596.0000207 magnetization 
 augmentation part       -4.8975737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2969
  2.4182  1.1621  1.1621  0.8711  0.8711

  free energy =  -0.894323516613E+03  energy without entropy=  -0.894336224113E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1252143E-04  (-0.2849993E-04)
 number of electron     596.0000207 magnetization 
 augmentation part       -4.8980658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2673
  2.4655  1.3237  1.3237  0.9004  0.9004  0.6899

  free energy =  -0.894323504092E+03  energy without entropy=  -0.894336211182E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.1320086E-04  (-0.7255486E-05)
 number of electron     596.0000207 magnetization 
 augmentation part       -4.8973690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2798
  2.5052  1.4097  1.4097  0.9328  0.9328  0.8840  0.8840

  free energy =  -0.894323490891E+03  energy without entropy=  -0.894336196696E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.6049377E-05  (-0.4765561E-05)
 number of electron     596.0000207 magnetization 
 augmentation part       -4.8973690 magnetization 

  free energy =  -0.894323496940E+03  energy without entropy=  -0.894336203131E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.4070       2 -87.4054       3 -87.3972       4 -87.3960       5 -87.4177
       6 -87.4111       7 -87.4054       8 -87.3994       9 -87.2652      10 -87.2691
      11 -87.2574      12 -87.2598      13 -87.3949      14 -87.3980      15 -87.3840
      16 -87.3837      17 -87.3970      18 -87.3977      19 -87.3958      20 -87.3949
      21 -87.4221      22 -87.4217      23 -87.4227      24 -87.4202      25 -87.2595
      26 -87.2567      27 -87.2617      28 -87.2517      29 -87.3826      30 -87.3853
      31 -87.3823      32 -87.3859      33 -87.3980      34 -87.3953      35 -87.3944
      36 -87.3956      37 -87.4219      38 -87.4330      39 -87.4238      40 -87.4314
      41 -87.2592      42 -87.2557      43 -87.2533      44 -87.2565      45 -87.3821
      46 -87.3840      47 -87.3870      48 -87.3847      49 -87.3973      50 -87.3964
      51 -87.3985      52 -87.3969      53 -87.4241      54 -87.4235      55 -87.4211
      56 -87.4229      57 -87.2495      58 -87.2510      59 -87.2555      60 -87.2561
      61 -87.3855      62 -87.3854      63 -87.3869      64 -87.3882      65 -87.3987
      66 -87.3973      67 -87.3959      68 -87.3965      69 -87.4299      70 -87.4293
      71 -87.4219      72 -87.4265      73 -87.2581      74 -87.2487      75 -87.2614
      76 -87.2538      77 -87.3791      78 -87.3899      79 -87.3809      80 -87.3865
      81 -87.3992      82 -87.3995      83 -87.3963      84 -87.3950      85 -87.4314
      86 -87.4342      87 -87.4210      88 -87.4339      89 -87.2534      90 -87.2546
      91 -87.2586      92 -87.2548      93 -87.3895      94 -87.3815      95 -87.3859
      96 -87.3846      97 -87.0301      98 -74.4078      99 -74.3816     100 -74.4182
     101 -74.4064     102 -74.4228     103 -74.4165     104 -74.4204     105 -74.4356
     106 -74.4227     107 -74.4186     108 -74.4280     109 -74.4218     110 -74.4032
     111 -74.3885     112 -74.4142     113 -74.4075     114 -74.4192     115 -74.4121
     116 -74.4155     117 -74.4371     118 -74.4270     119 -74.4180     120 -74.4282
     121 -74.4092     122 -38.4818     123 -38.5346     124 -38.6168     125 -38.5951
     126 -38.6469     127 -38.6143     128 -38.6530     129 -38.6123     130 -38.6619
     131 -38.6116     132 -38.6696     133 -38.6213     134 -38.5571     135 -38.5506
     136 -38.6341     137 -38.6034     138 -38.6494     139 -38.6128     140 -38.6639
     141 -38.6535     142 -38.6663     143 -38.6226     144 -38.6782     145 -38.6170
     146 -35.8022     147 -35.5752     148 -35.4998     149 -35.5608     150 -35.6150
     151 -35.9216     152 -35.7786     153 -35.4251     154 -35.4942     155 -35.5185
     156 -35.4672     157 -35.7341     158 -34.2822     159 -34.2754     160 -66.7647
     161 -66.7342     162 -52.9215     163 -52.9830     164 -52.8858     165 -52.8909
 
 
 
 E-fermi :   1.9562     XC(G=0):  -6.8533     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9224      2.00000
      2     -18.9222      2.00000
      3     -18.8991      2.00000
      4     -18.8983      2.00000
      5     -18.8960      2.00000
      6     -18.8953      2.00000
      7     -18.7241      2.00000
      8     -18.7239      2.00000
      9     -18.7158      2.00000
     10     -18.7149      2.00000
     11     -18.7042      2.00000
     12     -18.7016      2.00000
     13     -18.6999      2.00000
     14     -18.6972      2.00000
     15     -18.6965      2.00000
     16     -18.6939      2.00000
     17     -18.6938      2.00000
     18     -18.6814      2.00000
     19     -18.5890      2.00000
     20     -18.5886      2.00000
     21     -18.5751      2.00000
     22     -18.5702      2.00000
     23     -18.5420      2.00000
     24     -18.5273      2.00000
     25     -16.0808      2.00000
     26     -15.8398      2.00000
     27     -11.2657      2.00000
     28     -11.1924      2.00000
     29      -9.9959      2.00000
     30      -9.6502      2.00000
     31      -9.5276      2.00000
     32      -9.5259      2.00000
     33      -9.5140      2.00000
     34      -9.2069      2.00000
     35      -9.2038      2.00000
     36      -9.1146      2.00000
     37      -8.8946      2.00000
     38      -8.7318      2.00000
     39      -8.7295      2.00000
     40      -8.4687      2.00000
     41      -8.2347      2.00000
     42      -8.2311      2.00000
     43      -8.1492      2.00000
     44      -8.1487      2.00000
     45      -8.0214      2.00000
     46      -8.0184      2.00000
     47      -7.9766      2.00000
     48      -7.9745      2.00000
     49      -7.8414      2.00000
     50      -7.8375      2.00000
     51      -7.8363      2.00000
     52      -7.8353      2.00000
     53      -7.8016      2.00000
     54      -7.7986      2.00000
     55      -7.7959      2.00000
     56      -7.7740      2.00000
     57      -7.7712      2.00000
     58      -7.7496      2.00000
     59      -7.7473      2.00000
     60      -7.6357      2.00000
     61      -7.6304      2.00000
     62      -7.6283      2.00000
     63      -7.6278      2.00000
     64      -7.4349      2.00000
     65      -7.4337      2.00000
     66      -7.3434      2.00000
     67      -7.3428      2.00000
     68      -7.3399      2.00000
     69      -7.3372      2.00000
     70      -7.1369      2.00000
     71      -7.0177      2.00000
     72      -7.0175      2.00000
     73      -6.9439      2.00000
     74      -6.9400      2.00000
     75      -6.9366      2.00000
     76      -6.9354      2.00000
     77      -6.7890      2.00000
     78      -6.7444      2.00000
     79      -6.7279      2.00000
     80      -6.6465      2.00000
     81      -6.6428      2.00000
     82      -6.6169      2.00000
     83      -6.6033      2.00000
     84      -6.5221      2.00000
     85      -6.4446      2.00000
     86      -6.4421      2.00000
     87      -6.3614      2.00000
     88      -6.3553      2.00000
     89      -6.3543      2.00000
     90      -6.3525      2.00000
     91      -6.1390      2.00000
     92      -5.8661      2.00000
     93      -5.7169      2.00000
     94      -5.7119      2.00000
     95      -5.7015      2.00000
     96      -5.6965      2.00000
     97      -5.6452      2.00000
     98      -5.6438      2.00000
     99      -5.6420      2.00000
    100      -5.6390      2.00000
    101      -5.6379      2.00000
    102      -5.6341      2.00000
    103      -5.4179      2.00000
    104      -5.4135      2.00000
    105      -5.3701      2.00000
    106      -5.3492      2.00000
    107      -5.0495      2.00000
    108      -5.0480      2.00000
    109      -5.0450      2.00000
    110      -5.0444      2.00000
    111      -4.9797      2.00000
    112      -4.9627      2.00000
    113      -4.9538      2.00000
    114      -4.8626      2.00000
    115      -4.8621      2.00000
    116      -4.8611      2.00000
    117      -4.8611      2.00000
    118      -4.8215      2.00000
    119      -4.7342      2.00000
    120      -4.7317      2.00000
    121      -4.7289      2.00000
    122      -4.7277      2.00000
    123      -4.6871      2.00000
    124      -4.6863      2.00000
    125      -4.6817      2.00000
    126      -4.6798      2.00000
    127      -4.6560      2.00000
    128      -4.6365      2.00000
    129      -4.6350      2.00000
    130      -4.6328      2.00000
    131      -4.6142      2.00000
    132      -4.6130      2.00000
    133      -4.6117      2.00000
    134      -4.4753      2.00000
    135      -4.4664      2.00000
    136      -4.1400      2.00000
    137      -4.1381      2.00000
    138      -4.0207      2.00000
    139      -4.0180      2.00000
    140      -3.8395      2.00000
    141      -3.8394      2.00000
    142      -3.7575      2.00000
    143      -3.7546      2.00000
    144      -3.7049      2.00000
    145      -3.7025      2.00000
    146      -3.4901      2.00000
    147      -3.4868      2.00000
    148      -3.3205      2.00000
    149      -3.2159      2.00000
    150      -3.1381      2.00000
    151      -3.1351      2.00000
    152      -3.1259      2.00000
    153      -3.0901      2.00000
    154      -3.0619      2.00000
    155      -2.8924      2.00000
    156      -2.8880      2.00000
    157      -2.8043      2.00000
    158      -2.7876      2.00000
    159      -2.6983      2.00000
    160      -2.6492      2.00000
    161      -2.6477      2.00000
    162      -2.6459      2.00000
    163      -2.6420      2.00000
    164      -2.5999      2.00000
    165      -2.5972      2.00000
    166      -2.5959      2.00000
    167      -2.5930      2.00000
    168      -2.4011      2.00000
    169      -2.3985      2.00000
    170      -2.3710      2.00000
    171      -2.3682      2.00000
    172      -2.3315      2.00000
    173      -2.3118      2.00000
    174      -2.2086      2.00000
    175      -2.2014      2.00000
    176      -2.1934      2.00000
    177      -2.1851      2.00000
    178      -2.1482      2.00000
    179      -2.1455      2.00000
    180      -2.0675      2.00000
    181      -2.0627      2.00000
    182      -2.0582      2.00000
    183      -2.0524      2.00000
    184      -2.0487      2.00000
    185      -2.0472      2.00000
    186      -2.0241      2.00000
    187      -1.9679      2.00000
    188      -1.9645      2.00000
    189      -1.9583      2.00000
    190      -1.9538      2.00000
    191      -1.8953      2.00000
    192      -1.8922      2.00000
    193      -1.8863      2.00000
    194      -1.8812      2.00000
    195      -1.8500      2.00000
    196      -1.8293      2.00000
    197      -1.8267      2.00000
    198      -1.8090      2.00000
    199      -1.8019      2.00000
    200      -1.7901      2.00000
    201      -1.7816      2.00000
    202      -1.7673      2.00000
    203      -1.7643      2.00000
    204      -1.7397      2.00000
    205      -1.6839      2.00000
    206      -1.6783      2.00000
    207      -1.6578      2.00000
    208      -1.6445      2.00000
    209      -1.6416      2.00000
    210      -1.6407      2.00000
    211      -1.6372      2.00000
    212      -1.5982      2.00000
    213      -1.5760      2.00000
    214      -1.5734      2.00000
    215      -1.5718      2.00000
    216      -1.5701      2.00000
    217      -1.5657      2.00000
    218      -1.5219      2.00000
    219      -1.5125      2.00000
    220      -1.4317      2.00000
    221      -1.2033      2.00000
    222      -1.1963      2.00000
    223      -1.0111      2.00000
    224      -1.0079      2.00000
    225      -1.0072      2.00000
    226      -1.0066      2.00000
    227      -0.9682      2.00000
    228      -0.9358      2.00000
    229      -0.8934      2.00000
    230      -0.8891      2.00000
    231      -0.8885      2.00000
    232      -0.8869      2.00000
    233      -0.8253      2.00000
    234      -0.8240      2.00000
    235      -0.7715      2.00000
    236      -0.7688      2.00000
    237      -0.7134      2.00000
    238      -0.5806      2.00000
    239      -0.5791      2.00000
    240      -0.5719      2.00000
    241      -0.5631      2.00000
    242      -0.5624      2.00000
    243      -0.5606      2.00000
    244      -0.5577      2.00000
    245      -0.5528      2.00000
    246      -0.5517      2.00000
    247      -0.2644      2.00000
    248      -0.2609      2.00000
    249      -0.1727      2.00000
    250      -0.1712      2.00000
    251      -0.1702      2.00000
    252      -0.1691      2.00000
    253      -0.1664      2.00000
    254      -0.1631      2.00000
    255      -0.1352      2.00000
    256      -0.1221      2.00000
    257      -0.1205      2.00000
    258      -0.0891      2.00000
    259      -0.0874      2.00000
    260       0.0313      2.00000
    261       0.1335      2.00000
    262       0.1368      2.00000
    263       0.1389      2.00000
    264       0.1419      2.00000
    265       0.1435      2.00000
    266       0.1447      2.00000
    267       0.1483      2.00000
    268       0.1508      2.00000
    269       0.3874      2.00000
    270       0.3894      2.00000
    271       0.3911      2.00000
    272       0.3931      2.00000
    273       0.4636      2.00000
    274       0.5333      2.00000
    275       0.5344      2.00000
    276       0.5351      2.00000
    277       0.5354      2.00000
    278       0.5997      2.00000
    279       0.6002      2.00000
    280       0.6805      2.00000
    281       0.6807      2.00000
    282       0.7853      2.00000
    283       0.8167      2.00000
    284       0.9016      2.00000
    285       0.9078      2.00000
    286       0.9801      2.00000
    287       0.9831      2.00000
    288       0.9849      2.00000
    289       1.0509      2.00000
    290       1.0873      2.00000
    291       1.2486      2.00001
    292       1.2494      2.00001
    293       1.2523      2.00001
    294       1.2544      2.00001
    295       1.4378      2.00152
    296       1.4778      2.00370
    297       1.7798      2.01619
    298       1.7967      1.97874
    299       2.5622     -0.00016
    300       2.6506     -0.00001
    301       2.6559     -0.00001
    302       2.7053     -0.00000
    303       2.7669     -0.00000
    304       2.7770     -0.00000
    305       2.8601     -0.00000
    306       2.8680     -0.00000
    307       2.8685     -0.00000
    308       3.1330     -0.00000
    309       3.1362     -0.00000
    310       3.3179     -0.00000
    311       3.3321     -0.00000
    312       3.4348     -0.00000
    313       3.4379     -0.00000
    314       3.4605     -0.00000
    315       3.4620     -0.00000
    316       3.6153     -0.00000
    317       3.6161     -0.00000
    318       3.6486     -0.00000
    319       3.6511     -0.00000
    320       3.6596     -0.00000
    321       3.6718     -0.00000
    322       3.7047     -0.00000
    323       3.7072     -0.00000
    324       3.7084     -0.00000
    325       3.7118     -0.00000
    326       3.7896     -0.00000
    327       3.7928     -0.00000
    328       3.7972     -0.00000
    329       3.7999     -0.00000
    330       3.8142     -0.00000
    331       3.8175     -0.00000
    332       3.8209     -0.00000
    333       3.9368     -0.00000
    334       3.9415     -0.00000
    335       3.9462     -0.00000
    336       3.9564     -0.00000
    337       3.9574     -0.00000
    338       3.9592     -0.00000
    339       4.0070     -0.00000
    340       4.0083     -0.00000
    341       4.0742     -0.00000
    342       4.0780     -0.00000
    343       4.1718     -0.00000
    344       4.3171     -0.00000
    345       4.3217     -0.00000
    346       4.3517     -0.00000
    347       4.3539     -0.00000
    348       4.3656     -0.00000
    349       4.3775     -0.00000
    350       4.3968     -0.00000
    351       4.4059     -0.00000
    352       4.4079     -0.00000
    353       4.4141     -0.00000
    354       4.4172     -0.00000
    355       4.6240     -0.00000
    356       4.6413     -0.00000
    357       4.6982     -0.00000
    358       4.7351     -0.00000
    359       4.7377     -0.00000
    360       4.7393     -0.00000
    361       4.7405     -0.00000
    362       4.8074     -0.00000
    363       4.8953     -0.00000
    364       4.9081     -0.00000
    365       4.9187     -0.00000
    366       4.9232     -0.00000
    367       4.9432     -0.00000
    368       4.9969     -0.00000
    369       4.9995     -0.00000
    370       5.0997     -0.00000
    371       5.1032     -0.00000
    372       5.1313     -0.00000
    373       5.1326     -0.00000
    374       5.1666     -0.00000
    375       5.1718     -0.00000
    376       5.2406     -0.00000
    377       5.2681     -0.00000
    378       5.2717     -0.00000
    379       5.3333     -0.00000
    380       5.3534     -0.00000
    381       5.3552     -0.00000
    382       5.3611     -0.00000
    383       5.3644     -0.00000
    384       5.3656     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8624      2.00000
      2     -18.8603      2.00000
      3     -18.8491      2.00000
      4     -18.8490      2.00000
      5     -18.8445      2.00000
      6     -18.8433      2.00000
      7     -18.8393      2.00000
      8     -18.8387      2.00000
      9     -18.8314      2.00000
     10     -18.8306      2.00000
     11     -18.8162      2.00000
     12     -18.8128      2.00000
     13     -18.6211      2.00000
     14     -18.6210      2.00000
     15     -18.6176      2.00000
     16     -18.6137      2.00000
     17     -18.6118      2.00000
     18     -18.6110      2.00000
     19     -18.6010      2.00000
     20     -18.5984      2.00000
     21     -18.5966      2.00000
     22     -18.5933      2.00000
     23     -18.5618      2.00000
     24     -18.5448      2.00000
     25     -16.0808      2.00000
     26     -15.8398      2.00000
     27     -11.2657      2.00000
     28     -11.1923      2.00000
     29      -9.5140      2.00000
     30      -9.4691      2.00000
     31      -9.4685      2.00000
     32      -9.1354      2.00000
     33      -9.1340      2.00000
     34      -9.0273      2.00000
     35      -9.0262      2.00000
     36      -9.0253      2.00000
     37      -9.0247      2.00000
     38      -8.8944      2.00000
     39      -8.7211      2.00000
     40      -8.7194      2.00000
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     42      -8.7163      2.00000
     43      -8.6263      2.00000
     44      -8.6240      2.00000
     45      -8.2795      2.00000
     46      -8.2771      2.00000
     47      -8.2769      2.00000
     48      -8.2744      2.00000
     49      -8.0281      2.00000
     50      -8.0243      2.00000
     51      -7.8556      2.00000
     52      -7.8530      2.00000
     53      -7.8523      2.00000
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     55      -7.7502      2.00000
     56      -7.7488      2.00000
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     80      -6.6966      2.00000
     81      -6.6906      2.00000
     82      -6.6775      2.00000
     83      -6.6692      2.00000
     84      -6.6356      2.00000
     85      -6.6308      2.00000
     86      -6.6198      2.00000
     87      -6.6035      2.00000
     88      -6.2676      2.00000
     89      -6.2653      2.00000
     90      -6.0778      2.00000
     91      -6.0747      2.00000
     92      -5.7733      2.00000
     93      -5.7694      2.00000
     94      -5.6633      2.00000
     95      -5.6569      2.00000
     96      -5.6494      2.00000
     97      -5.6462      2.00000
     98      -5.6030      2.00000
     99      -5.6013      2.00000
    100      -5.5746      2.00000
    101      -5.5686      2.00000
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    103      -5.5556      2.00000
    104      -5.3491      2.00000
    105      -5.2196      2.00000
    106      -5.2159      2.00000
    107      -5.2079      2.00000
    108      -5.2041      2.00000
    109      -5.0444      2.00000
    110      -5.0382      2.00000
    111      -4.9795      2.00000
    112      -4.8229      2.00000
    113      -4.6565      2.00000
    114      -4.6427      2.00000
    115      -4.6406      2.00000
    116      -4.6400      2.00000
    117      -4.6386      2.00000
    118      -4.6373      2.00000
    119      -4.6369      2.00000
    120      -4.6356      2.00000
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    122      -4.6312      2.00000
    123      -4.3008      2.00000
    124      -4.3001      2.00000
    125      -4.2988      2.00000
    126      -4.2979      2.00000
    127      -4.2702      2.00000
    128      -4.2679      2.00000
    129      -4.2643      2.00000
    130      -4.2623      2.00000
    131      -4.1958      2.00000
    132      -4.1817      2.00000
    133      -3.8770      2.00000
    134      -3.8647      2.00000
    135      -3.8524      2.00000
    136      -3.8518      2.00000
    137      -3.7031      2.00000
    138      -3.6355      2.00000
    139      -3.6221      2.00000
    140      -3.6128      2.00000
    141      -3.6120      2.00000
    142      -3.6054      2.00000
    143      -3.5873      2.00000
    144      -3.3217      2.00000
    145      -3.2792      2.00000
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    160      -2.7671      2.00000
    161      -2.7260      2.00000
    162      -2.7249      2.00000
    163      -2.7243      2.00000
    164      -2.7233      2.00000
    165      -2.6935      2.00000
    166      -2.6402      2.00000
    167      -2.6375      2.00000
    168      -2.6367      2.00000
    169      -2.6354      2.00000
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    171      -2.5258      2.00000
    172      -2.3676      2.00000
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    175      -2.1526      2.00000
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    180      -2.0844      2.00000
    181      -2.0756      2.00000
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    189      -1.9578      2.00000
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    193      -1.9436      2.00000
    194      -1.9302      2.00000
    195      -1.9264      2.00000
    196      -1.9233      2.00000
    197      -1.9129      2.00000
    198      -1.8632      2.00000
    199      -1.8596      2.00000
    200      -1.8585      2.00000
    201      -1.8554      2.00000
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    203      -1.8399      2.00000
    204      -1.7805      2.00000
    205      -1.7770      2.00000
    206      -1.7429      2.00000
    207      -1.7332      2.00000
    208      -1.7294      2.00000
    209      -1.7289      2.00000
    210      -1.7157      2.00000
    211      -1.7121      2.00000
    212      -1.6849      2.00000
    213      -1.6799      2.00000
    214      -1.6639      2.00000
    215      -1.6628      2.00000
    216      -1.6554      2.00000
    217      -1.6223      2.00000
    218      -1.6214      2.00000
    219      -1.5900      2.00000
    220      -1.5882      2.00000
    221      -1.5862      2.00000
    222      -1.5851      2.00000
    223      -1.4352      2.00000
    224      -1.4343      2.00000
    225      -1.3990      2.00000
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    227      -1.3318      2.00000
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    231      -1.1179      2.00000
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    233      -1.1168      2.00000
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    236      -1.1059      2.00000
    237      -0.8999      2.00000
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    240      -0.7670      2.00000
    241      -0.7635      2.00000
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    245      -0.7265      2.00000
    246      -0.7250      2.00000
    247      -0.7108      2.00000
    248      -0.7076      2.00000
    249      -0.6648      2.00000
    250      -0.6624      2.00000
    251      -0.5439      2.00000
    252      -0.5386      2.00000
    253      -0.3267      2.00000
    254      -0.3253      2.00000
    255      -0.3241      2.00000
    256      -0.3228      2.00000
    257      -0.2566      2.00000
    258      -0.2557      2.00000
    259      -0.2528      2.00000
    260      -0.2521      2.00000
    261      -0.1701      2.00000
    262      -0.1691      2.00000
    263      -0.1659      2.00000
    264      -0.1653      2.00000
    265      -0.0831      2.00000
    266      -0.0681      2.00000
    267      -0.0574      2.00000
    268      -0.0556      2.00000
    269       0.1810      2.00000
    270       0.1871      2.00000
    271       0.1928      2.00000
    272       0.1943      2.00000
    273       0.2774      2.00000
    274       0.2889      2.00000
    275       0.3297      2.00000
    276       0.3340      2.00000
    277       0.3411      2.00000
    278       0.3443      2.00000
    279       0.3488      2.00000
    280       0.3560      2.00000
    281       0.3579      2.00000
    282       0.3596      2.00000
    283       0.5660      2.00000
    284       0.5677      2.00000
    285       0.5697      2.00000
    286       0.5710      2.00000
    287       0.8520      2.00000
    288       0.8551      2.00000
    289       0.8941      2.00000
    290       0.8952      2.00000
    291       0.8965      2.00000
    292       0.8991      2.00000
    293       0.9795      2.00000
    294       0.9826      2.00000
    295       0.9831      2.00000
    296       0.9869      2.00000
    297       0.9884      2.00000
    298       1.0871      2.00000
    299       2.8384     -0.00000
    300       2.8439     -0.00000
    301       3.0817     -0.00000
    302       3.0844     -0.00000
    303       3.4055     -0.00000
    304       3.4125     -0.00000
    305       3.4961     -0.00000
    306       3.4997     -0.00000
    307       3.5325     -0.00000
    308       3.5405     -0.00000
    309       3.5439     -0.00000
    310       3.5458     -0.00000
    311       3.7035     -0.00000
    312       3.7043     -0.00000
    313       3.7058     -0.00000
    314       3.7060     -0.00000
    315       3.8699     -0.00000
    316       3.8756     -0.00000
    317       3.8761     -0.00000
    318       3.8763     -0.00000
    319       3.9208     -0.00000
    320       3.9244     -0.00000
    321       3.9298     -0.00000
    322       3.9311     -0.00000
    323       3.9642     -0.00000
    324       3.9646     -0.00000
    325       4.1563     -0.00000
    326       4.1602     -0.00000
    327       4.1654     -0.00000
    328       4.1683     -0.00000
    329       4.4191     -0.00000
    330       4.4209     -0.00000
    331       4.4224     -0.00000
    332       4.4255     -0.00000
    333       4.4887     -0.00000
    334       4.4927     -0.00000
    335       4.5426     -0.00000
    336       4.5446     -0.00000
    337       4.5854     -0.00000
    338       4.5986     -0.00000
    339       4.7376     -0.00000
    340       4.7418     -0.00000
    341       4.7428     -0.00000
    342       4.7449     -0.00000
    343       4.7803     -0.00000
    344       4.7843     -0.00000
    345       4.7909     -0.00000
    346       4.7969     -0.00000
    347       4.8026     -0.00000
    348       4.8054     -0.00000
    349       4.8061     -0.00000
    350       4.8090     -0.00000
    351       5.0596     -0.00000
    352       5.0646     -0.00000
    353       5.0655     -0.00000
    354       5.0688     -0.00000
    355       5.1945     -0.00000
    356       5.1963     -0.00000
    357       5.1988     -0.00000
    358       5.2090     -0.00000
    359       5.2729     -0.00000
    360       5.2775     -0.00000
    361       5.2787     -0.00000
    362       5.2854     -0.00000
    363       5.2960     -0.00000
    364       5.2969     -0.00000
    365       5.2975     -0.00000
    366       5.2981     -0.00000
    367       5.3499     -0.00000
    368       5.3694     -0.00000
    369       5.3831     -0.00000
    370       5.3849     -0.00000
    371       5.4021     -0.00000
    372       5.4089     -0.00000
    373       5.4164     -0.00000
    374       5.4923     -0.00000
    375       5.5479     -0.00000
    376       5.5518     -0.00000
    377       5.5753     -0.00000
    378       5.6111     -0.00000
    379       5.6416     -0.00000
    380       5.6447     -0.00000
    381       5.6490     -0.00000
    382       5.6559     -0.00000
    383       5.6820     -0.00000
    384       5.6844     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.903  26.376  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.376  36.807  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.251   0.000  -0.000   7.926   0.000  -0.000
 -0.000  -0.000   0.000   4.251  -0.000   0.000   7.926  -0.000
  0.000   0.000  -0.000  -0.000   4.251  -0.000  -0.000   7.925
 -0.000  -0.000   7.926   0.000  -0.000  14.786   0.000  -0.000
 -0.000  -0.000   0.000   7.926  -0.000   0.000  14.786  -0.000
  0.000   0.000  -0.000  -0.000   7.925  -0.000  -0.000  14.785
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.002   0.001   0.000  -0.000  -0.000
  0.001   0.002   2.896  -0.003  -0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.893   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.937  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   19994.58814-28379.14314 19463.57517    56.83975   -14.06742   117.72778
  Hartree 27374.98296-21210.22145 26864.10220    39.49060   -17.37077    80.33395
  E(xc)   -2178.98860 -2172.79918 -2177.43668     0.05498     0.00305     0.11730
  Local  -54895.36603 42364.29776-53863.17837   -94.91690    32.25213  -194.37485
  n-local  2991.18258  3024.84210  2952.64004     0.74735     0.00259     1.05798
  augment  -396.34814  -405.45539  -384.90206    -0.03834     0.01809    -0.17176
  Kinetic  6857.95796  6481.84055  6886.08924    -2.19947    -0.23997    -4.99380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       10.3598829    -34.2877382      3.2405368     -0.0220229      0.5976935     -0.3034051
  in kB        4.5952957    -15.2088878      1.4373931     -0.0097686      0.2651168     -0.1345803
  external PRESSURE =      -3.0587330 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.316E-02 0.272E+02 0.157E+01   0.126E-01 -.271E+02 -.159E+01   -.225E-01 -.655E-01 0.688E-01   -.104E-04 0.229E-03 0.149E-03
   0.754E-04 -.169E+02 0.170E+01   0.107E-01 0.168E+02 -.169E+01   -.227E-01 0.713E-01 -.718E-01   -.135E-04 -.122E-03 0.115E-03
   0.382E-01 0.271E+02 0.159E+01   -.203E-01 -.271E+02 -.151E+01   -.277E-01 -.565E-01 -.113E+00   0.243E-04 0.116E-03 0.560E-04
   0.399E-01 -.173E+02 0.676E+00   -.243E-01 0.172E+02 -.754E+00   -.266E-01 0.630E-01 0.108E+00   0.169E-04 0.230E-04 0.144E-03
   -.419E+01 -.107E+03 0.176E+02   0.363E+01 0.106E+03 -.133E+02   0.493E+00 0.731E+00 -.413E+01   0.139E-03 0.193E-02 -.346E-03
   -.275E+01 0.121E+03 0.263E+01   0.224E+01 -.120E+03 -.686E+01   0.532E+00 -.692E+00 0.406E+01   0.198E-03 -.437E-02 0.937E-03
   -.486E+01 -.101E+03 0.154E+02   0.409E+01 0.100E+03 -.194E+02   0.758E+00 0.582E+00 0.378E+01   -.963E-05 0.171E-02 -.109E-03
   -.467E+01 0.123E+03 0.129E+01   0.389E+01 -.123E+03 0.265E+01   0.764E+00 -.613E+00 -.379E+01   -.285E-03 -.200E-02 0.966E-03
   0.478E-01 0.118E+03 -.185E+00   -.102E+00 -.119E+03 -.931E-01   0.462E-01 0.425E+00 0.472E+00   0.576E-04 -.792E-03 -.160E-03
   0.127E+00 -.111E+03 0.978E+01   -.156E+00 0.111E+03 -.952E+01   0.271E-01 -.392E+00 -.434E+00   0.236E-04 0.169E-05 -.254E-03
   0.460E+00 0.116E+03 0.721E+01   -.454E+00 -.116E+03 -.689E+01   0.327E-01 0.382E+00 -.443E+00   -.707E-04 -.248E-04 -.165E-03
   0.582E+00 -.112E+03 -.875E+00   -.566E+00 0.113E+03 0.572E+00   0.238E-01 -.433E+00 0.417E+00   -.236E-04 -.120E-03 -.224E-03
   -.304E+00 -.592E+02 0.435E+01   0.306E+00 0.592E+02 -.417E+01   -.285E-01 0.123E+00 -.477E-01   -.788E-05 -.483E-03 -.689E-04
   -.293E+00 0.708E+02 0.118E+01   0.302E+00 -.707E+02 -.134E+01   -.334E-01 -.931E-01 0.157E-01   -.100E-04 0.296E-03 0.602E-04
   -.268E+00 -.575E+02 0.363E+01   0.265E+00 0.574E+02 -.370E+01   -.239E-01 0.416E-01 -.583E-01   0.148E-04 -.515E-03 -.100E-03
   -.274E+00 0.711E+02 0.661E+00   0.277E+00 -.711E+02 -.602E+00   -.264E-01 -.247E-01 0.618E-01   0.284E-04 0.172E-03 0.100E-03
   -.470E-02 0.272E+02 -.666E+00   0.144E-01 -.271E+02 0.613E+00   -.219E-01 -.551E-01 0.944E-01   0.407E-05 -.180E-03 -.255E-03
   -.102E-03 -.145E+02 0.349E+00   0.101E-01 0.145E+02 -.294E+00   -.224E-01 0.596E-01 -.920E-01   -.585E-05 -.231E-03 -.159E-03
   -.289E-03 0.272E+02 -.120E+01   0.515E-02 -.271E+02 0.127E+01   -.182E-01 -.560E-01 -.988E-01   0.216E-06 -.206E-03 -.216E-03
   0.136E-01 -.147E+02 0.125E+01   -.417E-02 0.147E+02 -.132E+01   -.213E-01 0.468E-01 0.104E+00   0.171E-05 -.315E-03 -.138E-03
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   0.509E+02 0.132E+03 -.322E+02   -.565E+02 -.137E+03 0.358E+02   0.549E+01 0.468E+01 -.376E+01   0.409E-04 0.437E-03 0.249E-03
   0.472E+02 -.130E+03 -.200E+02   -.525E+02 0.134E+03 0.237E+02   0.529E+01 -.459E+01 -.396E+01   0.461E-03 0.140E-02 -.221E-03
   0.444E+02 -.131E+03 0.351E+02   -.495E+02 0.135E+03 -.388E+02   0.507E+01 -.488E+01 0.386E+01   0.172E-03 0.156E-02 -.181E-03
   0.472E+02 -.121E+03 -.309E+02   -.527E+02 0.125E+03 0.346E+02   0.537E+01 -.478E+01 -.388E+01   0.439E-03 -.178E-03 -.828E-03
   0.454E+02 -.128E+03 0.224E+02   -.508E+02 0.133E+03 -.261E+02   0.524E+01 -.481E+01 0.389E+01   0.245E-03 -.492E-03 -.345E-03
   0.498E+02 -.136E+03 -.330E+02   -.555E+02 0.141E+03 0.366E+02   0.550E+01 -.476E+01 -.381E+01   0.228E-03 -.305E-03 0.517E-03
   0.487E+02 -.138E+03 0.277E+02   -.541E+02 0.143E+03 -.313E+02   0.534E+01 -.476E+01 0.385E+01   0.167E-03 0.370E-03 0.735E-03
   0.507E+02 -.134E+03 -.199E+02   -.564E+02 0.139E+03 0.235E+02   0.546E+01 -.487E+01 -.377E+01   -.123E-03 0.157E-02 0.191E-03
   0.534E+02 -.124E+03 0.342E+02   -.592E+02 0.129E+03 -.377E+02   0.561E+01 -.468E+01 0.371E+01   -.676E-05 0.141E-02 -.233E-03
   0.523E+02 -.127E+03 -.290E+02   -.581E+02 0.132E+03 0.326E+02   0.557E+01 -.486E+01 -.365E+01   -.138E-03 0.798E-04 -.702E-03
   0.526E+02 -.125E+03 0.205E+02   -.581E+02 0.129E+03 -.240E+02   0.545E+01 -.473E+01 0.378E+01   -.747E-04 -.689E-03 -.279E-03
   0.509E+02 -.137E+03 -.318E+02   -.567E+02 0.142E+03 0.354E+02   0.557E+01 -.480E+01 -.375E+01   0.238E-04 -.221E-03 0.504E-03
   0.501E+02 -.138E+03 0.269E+02   -.557E+02 0.143E+03 -.304E+02   0.546E+01 -.475E+01 0.375E+01   0.139E-03 0.359E-03 0.695E-03
   0.661E+01 -.414E+02 0.879E+01   -.724E+01 0.463E+02 -.118E+02   0.609E+00 -.477E+01 0.300E+01   0.194E-03 0.240E-03 -.187E-02
   0.391E+02 -.113E+02 -.659E+02   -.425E+02 0.114E+02 0.698E+02   0.354E+01 -.198E+00 -.405E+01   -.195E-03 0.214E-03 -.309E-03
   -.579E+02 -.105E+02 -.462E+02   0.628E+02 0.106E+02 0.483E+02   -.493E+01 -.567E-01 -.211E+01   0.650E-03 0.149E-03 -.926E-03
   -.548E+02 -.221E+02 -.448E+02   0.597E+02 0.212E+02 0.470E+02   -.487E+01 0.871E+00 -.211E+01   0.623E-03 -.429E-04 -.976E-03
   0.415E+02 -.288E+02 -.649E+02   -.450E+02 0.289E+02 0.688E+02   0.356E+01 -.242E-01 -.407E+01   -.204E-03 -.527E-05 -.434E-03
   0.160E+02 0.206E+00 0.142E+02   -.173E+02 -.467E+01 -.176E+02   0.126E+01 0.434E+01 0.334E+01   0.127E-03 -.807E-05 -.185E-02
   -.378E+01 -.369E+02 -.149E+02   0.440E+01 0.414E+02 0.182E+02   -.659E+00 -.444E+01 -.336E+01   0.170E-03 -.808E-03 -.232E-02
   -.462E+02 -.778E+01 0.599E+02   0.501E+02 0.786E+01 -.633E+02   -.406E+01 -.666E-01 0.341E+01   0.269E-03 -.262E-03 -.130E-02
   0.521E+02 -.116E+02 0.498E+02   -.565E+02 0.124E+02 -.524E+02   0.453E+01 -.766E+00 0.280E+01   -.391E-04 -.431E-03 -.133E-02
   0.547E+02 -.263E+02 0.514E+02   -.591E+02 0.264E+02 -.541E+02   0.456E+01 -.802E-01 0.282E+01   -.140E-03 0.138E-02 -.887E-03
   -.436E+02 -.222E+02 0.610E+02   0.476E+02 0.217E+02 -.644E+02   -.405E+01 0.417E+00 0.341E+01   0.291E-03 0.143E-02 -.873E-03
   0.566E+01 0.563E+01 -.115E+02   -.570E+01 -.103E+02 0.146E+02   0.625E-02 0.468E+01 -.313E+01   0.101E-03 0.142E-02 -.162E-02
   -.379E+02 -.262E+02 0.259E+01   0.399E+02 0.287E+02 -.266E+01   -.172E+01 -.252E+01 0.609E-01   0.686E-03 -.191E-03 -.277E-02
   -.333E+02 -.815E+01 0.550E+01   0.349E+02 0.537E+01 -.575E+01   -.135E+01 0.273E+01 0.227E+00   0.641E-03 0.627E-03 -.250E-02
   0.637E+02 -.984E+02 -.172E+02   -.759E+02 0.995E+02 0.832E+01   0.123E+02 -.127E+01 0.983E+01   0.820E-03 0.548E-03 -.948E-02
   0.499E+02 -.839E+02 0.498E+01   -.579E+02 0.841E+02 0.619E+01   0.816E+01 -.256E+00 -.115E+02   0.228E-03 0.183E-02 -.119E-01
   -.109E+02 -.101E+03 -.131E+03   0.113E+02 0.103E+03 0.133E+03   -.652E+00 -.281E+01 -.208E+01   0.798E-03 -.826E-03 -.557E-02
   0.713E+01 -.505E+02 -.122E+03   -.707E+01 0.482E+02 0.124E+03   -.261E+00 0.281E+01 -.205E+01   0.959E-03 0.156E-02 -.565E-02
   0.914E+01 -.936E+02 0.120E+03   -.920E+01 0.961E+02 -.122E+03   -.427E-01 -.285E+01 0.204E+01   0.362E-03 -.105E-02 -.837E-02
   0.270E+02 -.402E+02 0.128E+03   -.274E+02 0.377E+02 -.130E+03   0.314E+00 0.283E+01 0.204E+01   0.185E-03 0.483E-02 -.653E-02
 -----------------------------------------------------------------------------------------------
   0.435E+03 -.123E+01 0.441E+01   -.959E-13 -.711E-13 0.000E+00   -.435E+03 0.140E+01 -.433E+01   0.120E-01 -.256E-01 -.749E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.012405     -0.005776      0.051373
      0.00000     12.39458      3.05075        -0.011322      0.019680     -0.053159
      1.93346     10.46111      5.78509        -0.009105     -0.013769     -0.034417
      1.93346     12.39458      1.68358        -0.010339      0.018102      0.030830
     -0.03623     18.15192      4.47468        -0.071834     -0.058590      0.115063
     -0.04779      4.70930      3.00486         0.016884      0.124921     -0.168793
      1.90142     18.13580      5.77110        -0.014276     -0.095863     -0.170800
      1.89084      4.72626      1.70616        -0.010415      0.066246      0.151932
     -0.04396      6.59630      4.41516        -0.007270     -0.059960      0.193911
     -0.04340     16.26425      3.05741        -0.001265      0.066653     -0.172355
      1.88392      6.61054      5.77365         0.039545     -0.131153     -0.122546
      1.88329     16.24980      1.69621         0.039997      0.094666      0.113786
      0.00000     14.32804      4.41792        -0.025618      0.060934      0.130807
      0.00000      8.52765      3.05075        -0.024076     -0.040230     -0.144802
      1.93346     14.32804      5.78509        -0.026934     -0.014236     -0.128901
      1.93346      8.52765      1.68358        -0.023452      0.025857      0.120809
      0.00000     10.46111      9.88659        -0.011545     -0.014502      0.040565
      0.00000     12.39458      8.51942        -0.011720      0.013774     -0.036881
      1.93346     10.46111     11.25376        -0.012636     -0.015948     -0.031498
      1.93346     12.39458      7.15225        -0.011249      0.013817      0.031476
     -0.04340     18.14616      9.91853        -0.054221     -0.061222      0.131545
     -0.04076      4.70757      8.49485        -0.039096      0.068412     -0.187492
      1.88930     18.14563     11.23251        -0.026337     -0.084276     -0.166136
      1.89159      4.71181      7.17636        -0.026961      0.070035      0.176640
     -0.04143      6.60796      9.89017        -0.004425     -0.118281      0.175045
     -0.04513     16.24679      8.51841         0.001626      0.132859     -0.172497
      1.89108      6.61056     11.24420         0.004756     -0.132389     -0.134310
      1.89095     16.23756      7.17062         0.001889      0.143103      0.117709
      0.00000     14.32804      9.88659        -0.029431     -0.018545      0.158221
      0.00000      8.52765      8.51942        -0.022631      0.010648     -0.139084
      1.93346     14.32804     11.25376        -0.025197     -0.015474     -0.135166
      1.93346      8.52765      7.15225        -0.041871      0.002695      0.121463
      0.00000     10.46111     15.35526        -0.010545     -0.013509      0.049403
      0.00000     12.39458     13.98809        -0.011473      0.017031     -0.042076
      1.93346     10.46111      0.31642        -0.011971     -0.002193     -0.033827
      1.93346     12.39458     12.62092        -0.013770      0.012678      0.042424
     -0.03872     18.14721     15.37635        -0.053958     -0.057066      0.165732
     -0.03928      4.70741     13.96509        -0.033854      0.050186     -0.173160
      1.89323     18.14504      0.28987        -0.045129     -0.070423     -0.170955
      1.89389      4.70986     12.64539        -0.046167      0.059729      0.173269
     -0.04490      6.61134     15.35636         0.008717     -0.133733      0.185288
     -0.04395     16.24605     13.98109        -0.000568      0.119978     -0.158691
      1.89064      6.61843      0.29832         0.003160     -0.147435     -0.124564
      1.88977     16.24310     12.63027         0.000529      0.137985      0.128347
      0.00000     14.32804     15.35526        -0.026939     -0.011797      0.147960
      0.00000      8.52765     13.98809        -0.026637      0.034408     -0.172146
      1.93346     14.32804      0.31642        -0.043438      0.040697     -0.110814
      1.93346      8.52765     12.62092        -0.024800      0.003545      0.140386
      3.86693     10.46111      4.41792        -0.011958     -0.000292      0.030779
      3.86693     12.39458      3.05075        -0.012087      0.013257     -0.031720
      5.80039     10.46111      5.78509        -0.013164     -0.013017     -0.037476
      5.80039     12.39458      1.68358        -0.013339      0.019001      0.032983
      3.83026     18.14052      4.44070        -0.094952     -0.045248      0.156920
      3.82410      4.71821      3.02879        -0.062778      0.058175     -0.177159
      5.75626     18.14098      5.76865        -0.088725     -0.069389     -0.161825
      5.75308      4.72712      1.70028        -0.094455      0.028319      0.175343
      3.82358      6.61434      4.42866        -0.009854     -0.138240      0.156292
      3.82496     16.24459      3.03837        -0.000477      0.126854     -0.140586
      5.76359      6.61059      5.77213        -0.050461     -0.127440     -0.116176
      5.76618     16.25143      1.69482        -0.055669      0.083060      0.112841
      3.86693     14.32804      4.41792        -0.021892      0.021446      0.122547
      3.86693      8.52765      3.05075        -0.025907      0.015895     -0.142326
      5.80039     14.32804      5.78509        -0.025520      0.006088     -0.125174
      5.80039      8.52765      1.68358        -0.029096      0.026109      0.128801
      3.86693     10.46111      9.88659        -0.011975     -0.011419      0.035484
      3.86693     12.39458      8.51942        -0.012149      0.012123     -0.034441
      5.80039     10.46111     11.25376        -0.011270     -0.016773     -0.032239
      5.80039     12.39458      7.15225        -0.011706      0.016833      0.037081
      3.82320     18.14746      9.91294        -0.058360     -0.057248      0.139146
      3.82808      4.70955      8.49680        -0.065151      0.034704     -0.187803
      5.75401     18.14440     11.23076        -0.034093     -0.073359     -0.155702
      5.75972      4.71039      7.17419        -0.040063      0.072229      0.189037
      3.82546      6.61014      9.89253        -0.005877     -0.126827      0.164211
      3.82441     16.24249      8.51840        -0.006146      0.155134     -0.164292
      5.76058      6.61050     11.24335        -0.015910     -0.130282     -0.128028
      5.75635     16.24463      7.16570        -0.012513      0.089673      0.150980
      3.86693     14.32804      9.88659        -0.020295     -0.036768      0.174313
      3.86693      8.52765      8.51942        -0.022539     -0.000373     -0.143483
      5.80039     14.32804     11.25376        -0.024884     -0.016226     -0.131144
      5.80039      8.52765      7.15225        -0.012012     -0.004546      0.124498
      3.86693     10.46111     15.35526        -0.011958     -0.012409      0.049234
      3.86693     12.39458     13.98809        -0.011175      0.013276     -0.039090
      5.80039     10.46111      0.31642        -0.011870     -0.002242     -0.037523
      5.80039     12.39458     12.62092        -0.010357      0.014697      0.043456
      3.82699     18.14687     15.37361        -0.054587     -0.052613      0.179334
      3.82932      4.70851     13.96267        -0.042451      0.040063     -0.168198
      5.75991     18.14538      0.28686        -0.049077     -0.067704     -0.166285
      5.76293      4.70862     12.64318        -0.052796      0.059352      0.174683
      3.82340      6.61388     15.35114        -0.023904     -0.153562      0.208910
      3.82313     16.24425     13.97984        -0.001062      0.123951     -0.154602
      5.75334      6.61963      0.29690        -0.002604     -0.140750     -0.133379
      5.75735     16.24445     12.62947        -0.011508      0.122702      0.140167
      3.86693     14.32804     15.35526        -0.025194      0.004943      0.161020
      3.86693      8.52765     13.98809        -0.024386      0.062862     -0.197727
      5.80039     14.32804      0.31642        -0.004762      0.044206     -0.111807
      5.80039      8.52765     12.62092        -0.020930      0.000249      0.139622
      6.98863     24.98126      8.67172        -0.110796      0.032156     -0.458545
     -0.06969      3.10979      3.57288        -0.085240     -0.188276     -0.107581
      1.85657      3.15420      1.07268         0.121144     -0.135221     -0.036083
     -0.07173      3.12843      9.12153         0.186900      0.081267      0.049955
      1.85284      3.13988      6.53571         0.157122      0.008816     -0.037820
     -0.07112      3.13082     14.60142         0.252790      0.160877      0.067961
      1.85779      3.13459     12.01261         0.178281      0.029852     -0.041965
      3.79435      3.14228      3.66460         0.268426      0.157048      0.068331
      5.72994      3.13842      1.09221         0.139694      0.021752     -0.014635
      3.80044      3.13427      9.13576         0.281554      0.180020      0.077022
      5.72804      3.13030      6.54982         0.181059      0.050926     -0.036112
      3.79959      3.13532     14.60806         0.294444      0.200289      0.080750
      5.72734      3.13021     12.01596         0.190729      0.052189     -0.042857
     -0.07348     19.74686      3.89132         0.149744      0.048763     -0.047609
      1.86229     19.70487      6.40837         0.138567      0.127731      0.045180
     -0.07321     19.72256      9.28496         0.231599     -0.103968     -0.079719
      1.85093     19.71564     11.87359         0.170807      0.005533      0.051460
     -0.06955     19.72362     14.74129         0.266231     -0.145565     -0.090300
      1.85092     19.71824      0.92778         0.186274     -0.030114      0.040796
      3.79135     19.71570      3.80314         0.293830     -0.168741     -0.088225
      5.71250     19.72090      6.39113         0.255378     -0.056307      0.098339
      3.80340     19.72156      9.27190         0.284317     -0.172043     -0.087396
      5.71740     19.71864     11.86511         0.208699     -0.035568      0.065314
      3.79898     19.72220     14.73457         0.299631     -0.198309     -0.096775
      5.72314     19.72046      0.92007         0.208776     -0.050187      0.048587
      7.00630      2.59063      3.05402         0.135462      0.210862      0.377733
      1.22124      2.58336      1.55371         0.012276      0.207014     -0.245473
      7.00758      2.59034      8.63703        -0.117295      0.007714      0.189298
      1.20808      2.58411      7.01605        -0.060993      0.076835     -0.215515
      7.00583      2.59077     14.12668        -0.181027     -0.043611      0.147234
      1.20149      2.58605     12.48385        -0.083646      0.055462     -0.205252
      3.13863      2.59306      3.19966        -0.186388     -0.023914      0.146270
      5.04798      2.61149      1.55296        -0.075165      0.041687     -0.228847
      3.13929      2.58771      8.67697        -0.205424     -0.055725      0.134852
      5.05920      2.59164      7.01464        -0.090296      0.039387     -0.209092
      3.13803      2.59205     14.14649        -0.218848     -0.071931      0.126679
      5.06210      2.59011     12.48364        -0.097372      0.035297     -0.200695
      7.00948     20.28313      4.38904        -0.033694     -0.133357     -0.232814
      1.23652     20.27837      5.91908        -0.008851     -0.185241      0.246936
      7.01330     20.27147      9.76449        -0.142271      0.002940     -0.160980
      1.21320     20.27396     11.38753        -0.075084     -0.068788      0.210476
      7.00583     20.26639     15.20993        -0.189327      0.037320     -0.139023
      1.20300     20.26907      0.44784        -0.090197     -0.054738      0.197301
      3.13883     20.26922      4.26608        -0.199809      0.017714     -0.130565
      5.03839     20.25536      5.93361        -0.163392     -0.003037      0.157054
      3.13927     20.27305      9.72000        -0.208946      0.048513     -0.140151
      5.05824     20.26361     11.39534        -0.116340     -0.028626      0.189437
      3.13624     20.26617     15.19275        -0.227431      0.070662     -0.118488
      5.06252     20.26678      0.45409        -0.108492     -0.034727      0.188924
      6.40739     27.07957     10.50937        -0.022188      0.123176     -0.024895
      5.79530     26.19697     11.93590         0.109842     -0.019770     -0.201540
      7.54450     26.16891     11.53738        -0.039426      0.005908      0.045934
      7.35872     23.54808     11.45353        -0.023621     -0.018284      0.046801
      5.62194     23.73593     11.85485         0.106554      0.009454     -0.197753
      6.11098     22.87964     10.36370        -0.040401     -0.123029     -0.025178
      6.20851     27.19569      7.11042        -0.038507      0.045226      0.005812
      6.93060     26.34180      5.72261        -0.127447      0.015255      0.003961
      5.14421     26.48516      5.86177         0.148222     -0.054667      0.136462
      4.96718     23.91718      5.78632         0.165055      0.014076      0.135088
      6.75724     23.81269      5.65589        -0.099962     -0.006716     -0.027137
      5.90998     22.98927      6.99381        -0.039221     -0.028042     -0.010336
      0.08987     26.21445      8.64332         0.247542      0.021930     -0.018910
      7.64490     23.64815      8.56683         0.244049     -0.051058     -0.021178
      6.29020     24.98345     10.24761         0.062038     -0.150546      0.950284
      6.03859     25.09151      7.21815         0.091262     -0.066801     -0.305311
      6.52506     26.16506     11.09934        -0.236359     -0.407228     -0.016082
      6.35324     23.72248     11.01985        -0.197703      0.548768     -0.069732
      6.08015     26.33564      6.44070        -0.095822     -0.279347     -0.014570
      5.91094     23.89495      6.37245        -0.099641      0.340315      0.076502
 -----------------------------------------------------------------------------------
    total drift:                               -0.107916      0.144730     -0.001882


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -894.3234969401 eV

  energy  without entropy=     -894.3362031308  energy(sigma->0) =     -894.32773234
 
 d Force = 0.2208151E+00[ 0.109E+00, 0.332E+00]  d Energy = 0.2193255E+00 0.149E-02
 d Force =-0.1371383E+03[-0.138E+03,-0.136E+03]  d Ewald  =-0.1371407E+03 0.238E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.219325  1 .order   -0.220815   -0.332222   -0.109408
  (g-gl).g = 0.845E+00      g.g   = 0.107E+01  gl.gl    = 0.163E+01
 g(Force)  = 0.107E+01   g(Stress)= 0.000E+00 ortho     = 0.857E-01
 gamma     =   0.51869
 trial     =   0.29790
 opt step  =   0.45369  (harmonic =   0.44417) maximal distance =0.03237278
 next E    =  -894.351893   (d E  =  -0.24772)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.5654981E-02  (-0.1194871E+01)
 number of electron     596.0000228 magnetization 
 augmentation part       -4.8620680 magnetization 

  free energy =  -0.894317835910E+03  energy without entropy=  -0.894330493233E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3452668E-01  (-0.4004534E-01)
 number of electron     596.0000229 magnetization 
 augmentation part       -4.8833036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8453
  0.8453

  free energy =  -0.894352362588E+03  energy without entropy=  -0.894365001795E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.1557491E-02  (-0.1162859E-02)
 number of electron     596.0000228 magnetization 
 augmentation part       -4.8964558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3020
  1.1139  1.4901

  free energy =  -0.894350805097E+03  energy without entropy=  -0.894363453594E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1634134E-03  (-0.4918217E-03)
 number of electron     596.0000228 magnetization 
 augmentation part       -4.8940414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3390
  2.0588  0.9791  0.9791

  free energy =  -0.894350641684E+03  energy without entropy=  -0.894363306360E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2102068E-03  (-0.1774605E-03)
 number of electron     596.0000229 magnetization 
 augmentation part       -4.8895428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3401
  2.3825  0.8692  1.0544  1.0544

  free energy =  -0.894350851891E+03  energy without entropy=  -0.894363509097E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2128775E-04  (-0.3841469E-04)
 number of electron     596.0000228 magnetization 
 augmentation part       -4.8933962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2771
  2.3960  0.8701  0.8701  1.1247  1.1247

  free energy =  -0.894350873178E+03  energy without entropy=  -0.894363531466E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.1767919E-05  (-0.6644294E-05)
 number of electron     596.0000228 magnetization 
 augmentation part       -4.8933962 magnetization 

  free energy =  -0.894350871411E+03  energy without entropy=  -0.894363529428E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.4101       2 -87.4088       3 -87.4011       4 -87.4000       5 -87.4201
       6 -87.4058       7 -87.4069       8 -87.3998       9 -87.2639      10 -87.2706
      11 -87.2592      12 -87.2620      13 -87.3980      14 -87.4002      15 -87.3879
      16 -87.3875      17 -87.4011      18 -87.4018      19 -87.3999      20 -87.3989
      21 -87.4260      22 -87.4268      23 -87.4259      24 -87.4246      25 -87.2627
      26 -87.2596      27 -87.2646      28 -87.2535      29 -87.3868      30 -87.3894
      31 -87.3864      32 -87.3894      33 -87.4022      34 -87.3995      35 -87.3985
      36 -87.3997      37 -87.4262      38 -87.4380      39 -87.4279      40 -87.4353
      41 -87.2624      42 -87.2586      43 -87.2549      44 -87.2591      45 -87.3863
      46 -87.3883      47 -87.3907      48 -87.3888      49 -87.4015      50 -87.4007
      51 -87.4025      52 -87.4010      53 -87.4285      54 -87.4280      55 -87.4258
      56 -87.4268      57 -87.2527      58 -87.2539      59 -87.2572      60 -87.2583
      61 -87.3898      62 -87.3897      63 -87.3913      64 -87.3923      65 -87.4025
      66 -87.4015      67 -87.3999      68 -87.4008      69 -87.4339      70 -87.4341
      71 -87.4251      72 -87.4314      73 -87.2613      74 -87.2515      75 -87.2643
      76 -87.2572      77 -87.3832      78 -87.3933      79 -87.3850      80 -87.3901
      81 -87.4032      82 -87.4034      83 -87.4005      84 -87.3991      85 -87.4357
      86 -87.4389      87 -87.4253      88 -87.4380      89 -87.2561      90 -87.2576
      91 -87.2621      92 -87.2575      93 -87.3932      94 -87.3856      95 -87.3896
      96 -87.3887      97 -87.0511      98 -74.4176      99 -74.3657     100 -74.3994
     101 -74.3907     102 -74.4047     103 -74.3978     104 -74.4065     105 -74.4346
     106 -74.4032     107 -74.4039     108 -74.4093     109 -74.4034     110 -74.3964
     111 -74.3748     112 -74.3972     113 -74.3876     114 -74.3986     115 -74.3953
     116 -74.3975     117 -74.4195     118 -74.4075     119 -74.3967     120 -74.4058
     121 -74.3918     122 -38.3170     123 -38.5574     124 -38.6419     125 -38.6011
     126 -38.6870     127 -38.6161     128 -38.7026     129 -38.6500     130 -38.7005
     131 -38.6249     132 -38.7135     133 -38.6273     134 -38.5433     135 -38.5100
     136 -38.6647     137 -38.6013     138 -38.6827     139 -38.6147     140 -38.7038
     141 -38.6834     142 -38.7031     143 -38.6301     144 -38.7147     145 -38.6220
     146 -35.7745     147 -35.5929     148 -35.5183     149 -35.5794     150 -35.6257
     151 -35.8890     152 -35.7520     153 -35.5094     154 -35.5650     155 -35.5867
     156 -35.5470     157 -35.7025     158 -34.3245     159 -34.3106     160 -66.7210
     161 -66.7271     162 -52.8811     163 -52.9401     164 -52.8753     165 -52.8778
 
 
 
 E-fermi :   1.9540     XC(G=0):  -6.8514     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9078      2.00000
      2     -18.9051      2.00000
      3     -18.8829      2.00000
      4     -18.8814      2.00000
      5     -18.8804      2.00000
      6     -18.8781      2.00000
      7     -18.7204      2.00000
      8     -18.7145      2.00000
      9     -18.7093      2.00000
     10     -18.7059      2.00000
     11     -18.6911      2.00000
     12     -18.6893      2.00000
     13     -18.6849      2.00000
     14     -18.6804      2.00000
     15     -18.6794      2.00000
     16     -18.6790      2.00000
     17     -18.6747      2.00000
     18     -18.6640      2.00000
     19     -18.5809      2.00000
     20     -18.5787      2.00000
     21     -18.5637      2.00000
     22     -18.5605      2.00000
     23     -18.5263      2.00000
     24     -18.5011      2.00000
     25     -16.0518      2.00000
     26     -15.8216      2.00000
     27     -11.2705      2.00000
     28     -11.2094      2.00000
     29     -10.0024      2.00000
     30      -9.6598      2.00000
     31      -9.5341      2.00000
     32      -9.5323      2.00000
     33      -9.4912      2.00000
     34      -9.2166      2.00000
     35      -9.2127      2.00000
     36      -9.1231      2.00000
     37      -8.8905      2.00000
     38      -8.7398      2.00000
     39      -8.7369      2.00000
     40      -8.4735      2.00000
     41      -8.2384      2.00000
     42      -8.2349      2.00000
     43      -8.1552      2.00000
     44      -8.1548      2.00000
     45      -8.0283      2.00000
     46      -8.0253      2.00000
     47      -7.9834      2.00000
     48      -7.9807      2.00000
     49      -7.8488      2.00000
     50      -7.8439      2.00000
     51      -7.8430      2.00000
     52      -7.8423      2.00000
     53      -7.8036      2.00000
     54      -7.8008      2.00000
     55      -7.7986      2.00000
     56      -7.7821      2.00000
     57      -7.7789      2.00000
     58      -7.7545      2.00000
     59      -7.7514      2.00000
     60      -7.6442      2.00000
     61      -7.6363      2.00000
     62      -7.6351      2.00000
     63      -7.6328      2.00000
     64      -7.4364      2.00000
     65      -7.4353      2.00000
     66      -7.3456      2.00000
     67      -7.3416      2.00000
     68      -7.3395      2.00000
     69      -7.3353      2.00000
     70      -7.1354      2.00000
     71      -7.0156      2.00000
     72      -7.0135      2.00000
     73      -6.9430      2.00000
     74      -6.9356      2.00000
     75      -6.9342      2.00000
     76      -6.9323      2.00000
     77      -6.7844      2.00000
     78      -6.7363      2.00000
     79      -6.7213      2.00000
     80      -6.6368      2.00000
     81      -6.6325      2.00000
     82      -6.6077      2.00000
     83      -6.5931      2.00000
     84      -6.5218      2.00000
     85      -6.4423      2.00000
     86      -6.4394      2.00000
     87      -6.3619      2.00000
     88      -6.3534      2.00000
     89      -6.3528      2.00000
     90      -6.3522      2.00000
     91      -6.1423      2.00000
     92      -5.8713      2.00000
     93      -5.7118      2.00000
     94      -5.7056      2.00000
     95      -5.7000      2.00000
     96      -5.6950      2.00000
     97      -5.6448      2.00000
     98      -5.6434      2.00000
     99      -5.6422      2.00000
    100      -5.6391      2.00000
    101      -5.6311      2.00000
    102      -5.6272      2.00000
    103      -5.4088      2.00000
    104      -5.4066      2.00000
    105      -5.3780      2.00000
    106      -5.3366      2.00000
    107      -5.0491      2.00000
    108      -5.0476      2.00000
    109      -5.0450      2.00000
    110      -5.0447      2.00000
    111      -4.9672      2.00000
    112      -4.9583      2.00000
    113      -4.9497      2.00000
    114      -4.8670      2.00000
    115      -4.8664      2.00000
    116      -4.8655      2.00000
    117      -4.8654      2.00000
    118      -4.8269      2.00000
    119      -4.7297      2.00000
    120      -4.7258      2.00000
    121      -4.7232      2.00000
    122      -4.7212      2.00000
    123      -4.6829      2.00000
    124      -4.6814      2.00000
    125      -4.6771      2.00000
    126      -4.6745      2.00000
    127      -4.6580      2.00000
    128      -4.6440      2.00000
    129      -4.6398      2.00000
    130      -4.6383      2.00000
    131      -4.6216      2.00000
    132      -4.6136      2.00000
    133      -4.6117      2.00000
    134      -4.4655      2.00000
    135      -4.4567      2.00000
    136      -4.1341      2.00000
    137      -4.1321      2.00000
    138      -4.0193      2.00000
    139      -4.0160      2.00000
    140      -3.8420      2.00000
    141      -3.8419      2.00000
    142      -3.7588      2.00000
    143      -3.7555      2.00000
    144      -3.7260      2.00000
    145      -3.7050      2.00000
    146      -3.4866      2.00000
    147      -3.4833      2.00000
    148      -3.3482      2.00000
    149      -3.2779      2.00000
    150      -3.1212      2.00000
    151      -3.1186      2.00000
    152      -3.1142      2.00000
    153      -3.0715      2.00000
    154      -3.0528      2.00000
    155      -2.8761      2.00000
    156      -2.8700      2.00000
    157      -2.7977      2.00000
    158      -2.7708      2.00000
    159      -2.6864      2.00000
    160      -2.6451      2.00000
    161      -2.6430      2.00000
    162      -2.6421      2.00000
    163      -2.6372      2.00000
    164      -2.5941      2.00000
    165      -2.5925      2.00000
    166      -2.5904      2.00000
    167      -2.5883      2.00000
    168      -2.3955      2.00000
    169      -2.3929      2.00000
    170      -2.3635      2.00000
    171      -2.3611      2.00000
    172      -2.3360      2.00000
    173      -2.2743      2.00000
    174      -2.2048      2.00000
    175      -2.1972      2.00000
    176      -2.1884      2.00000
    177      -2.1800      2.00000
    178      -2.1422      2.00000
    179      -2.1389      2.00000
    180      -2.0557      2.00000
    181      -2.0504      2.00000
    182      -2.0491      2.00000
    183      -2.0423      2.00000
    184      -2.0387      2.00000
    185      -2.0328      2.00000
    186      -2.0255      2.00000
    187      -1.9600      2.00000
    188      -1.9571      2.00000
    189      -1.9542      2.00000
    190      -1.9490      2.00000
    191      -1.8816      2.00000
    192      -1.8800      2.00000
    193      -1.8753      2.00000
    194      -1.8702      2.00000
    195      -1.8382      2.00000
    196      -1.8303      2.00000
    197      -1.8290      2.00000
    198      -1.7879      2.00000
    199      -1.7807      2.00000
    200      -1.7748      2.00000
    201      -1.7636      2.00000
    202      -1.7534      2.00000
    203      -1.7470      2.00000
    204      -1.7225      2.00000
    205      -1.6956      2.00000
    206      -1.6753      2.00000
    207      -1.6679      2.00000
    208      -1.6418      2.00000
    209      -1.6396      2.00000
    210      -1.6377      2.00000
    211      -1.6351      2.00000
    212      -1.5804      2.00000
    213      -1.5731      2.00000
    214      -1.5713      2.00000
    215      -1.5689      2.00000
    216      -1.5678      2.00000
    217      -1.5505      2.00000
    218      -1.5269      2.00000
    219      -1.5179      2.00000
    220      -1.4286      2.00000
    221      -1.2087      2.00000
    222      -1.2019      2.00000
    223      -1.0153      2.00000
    224      -1.0124      2.00000
    225      -1.0118      2.00000
    226      -1.0114      2.00000
    227      -0.9729      2.00000
    228      -0.9381      2.00000
    229      -0.8964      2.00000
    230      -0.8919      2.00000
    231      -0.8915      2.00000
    232      -0.8900      2.00000
    233      -0.8318      2.00000
    234      -0.8307      2.00000
    235      -0.7723      2.00000
    236      -0.7696      2.00000
    237      -0.7189      2.00000
    238      -0.5832      2.00000
    239      -0.5817      2.00000
    240      -0.5764      2.00000
    241      -0.5656      2.00000
    242      -0.5645      2.00000
    243      -0.5629      2.00000
    244      -0.5602      2.00000
    245      -0.5574      2.00000
    246      -0.5566      2.00000
    247      -0.2706      2.00000
    248      -0.2668      2.00000
    249      -0.1767      2.00000
    250      -0.1755      2.00000
    251      -0.1744      2.00000
    252      -0.1733      2.00000
    253      -0.1712      2.00000
    254      -0.1678      2.00000
    255      -0.1407      2.00000
    256      -0.1297      2.00000
    257      -0.1283      2.00000
    258      -0.0929      2.00000
    259      -0.0909      2.00000
    260       0.0259      2.00000
    261       0.1289      2.00000
    262       0.1322      2.00000
    263       0.1344      2.00000
    264       0.1368      2.00000
    265       0.1385      2.00000
    266       0.1400      2.00000
    267       0.1432      2.00000
    268       0.1458      2.00000
    269       0.3826      2.00000
    270       0.3852      2.00000
    271       0.3865      2.00000
    272       0.3884      2.00000
    273       0.4590      2.00000
    274       0.5276      2.00000
    275       0.5286      2.00000
    276       0.5290      2.00000
    277       0.5308      2.00000
    278       0.5951      2.00000
    279       0.5955      2.00000
    280       0.6753      2.00000
    281       0.6756      2.00000
    282       0.7759      2.00000
    283       0.8156      2.00000
    284       0.8927      2.00000
    285       0.8993      2.00000
    286       0.9722      2.00000
    287       0.9757      2.00000
    288       1.0414      2.00000
    289       1.0464      2.00000
    290       1.0919      2.00000
    291       1.2442      2.00001
    292       1.2460      2.00001
    293       1.2476      2.00001
    294       1.2508      2.00001
    295       1.4299      2.00133
    296       1.4744      2.00360
    297       1.7779      2.01577
    298       1.7943      1.97946
    299       2.5567     -0.00017
    300       2.6478     -0.00001
    301       2.6528     -0.00001
    302       2.7076     -0.00000
    303       2.7622     -0.00000
    304       2.7718     -0.00000
    305       2.8533     -0.00000
    306       2.8626     -0.00000
    307       2.8632     -0.00000
    308       3.1300     -0.00000
    309       3.1335     -0.00000
    310       3.3127     -0.00000
    311       3.3360     -0.00000
    312       3.4299     -0.00000
    313       3.4326     -0.00000
    314       3.4556     -0.00000
    315       3.4571     -0.00000
    316       3.6130     -0.00000
    317       3.6138     -0.00000
    318       3.6457     -0.00000
    319       3.6480     -0.00000
    320       3.6547     -0.00000
    321       3.6661     -0.00000
    322       3.6994     -0.00000
    323       3.7020     -0.00000
    324       3.7034     -0.00000
    325       3.7067     -0.00000
    326       3.7847     -0.00000
    327       3.7879     -0.00000
    328       3.7920     -0.00000
    329       3.7946     -0.00000
    330       3.8086     -0.00000
    331       3.8104     -0.00000
    332       3.8167     -0.00000
    333       3.9339     -0.00000
    334       3.9375     -0.00000
    335       3.9463     -0.00000
    336       3.9564     -0.00000
    337       3.9573     -0.00000
    338       3.9594     -0.00000
    339       4.0047     -0.00000
    340       4.0065     -0.00000
    341       4.0715     -0.00000
    342       4.0757     -0.00000
    343       4.1704     -0.00000
    344       4.3165     -0.00000
    345       4.3208     -0.00000
    346       4.3513     -0.00000
    347       4.3528     -0.00000
    348       4.3676     -0.00000
    349       4.3794     -0.00000
    350       4.3901     -0.00000
    351       4.4024     -0.00000
    352       4.4041     -0.00000
    353       4.4110     -0.00000
    354       4.4132     -0.00000
    355       4.6223     -0.00000
    356       4.6363     -0.00000
    357       4.6961     -0.00000
    358       4.7294     -0.00000
    359       4.7320     -0.00000
    360       4.7337     -0.00000
    361       4.7348     -0.00000
    362       4.7968     -0.00000
    363       4.8969     -0.00000
    364       4.9100     -0.00000
    365       4.9134     -0.00000
    366       4.9173     -0.00000
    367       4.9442     -0.00000
    368       4.9972     -0.00000
    369       5.0000     -0.00000
    370       5.0974     -0.00000
    371       5.1004     -0.00000
    372       5.1300     -0.00000
    373       5.1315     -0.00000
    374       5.1668     -0.00000
    375       5.1716     -0.00000
    376       5.2392     -0.00000
    377       5.2687     -0.00000
    378       5.2718     -0.00000
    379       5.3295     -0.00000
    380       5.3540     -0.00000
    381       5.3551     -0.00000
    382       5.3594     -0.00000
    383       5.3610     -0.00000
    384       5.3646     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8525      2.00000
      2     -18.8493      2.00000
      3     -18.8342      2.00000
      4     -18.8338      2.00000
      5     -18.8325      2.00000
      6     -18.8296      2.00000
      7     -18.8262      2.00000
      8     -18.8227      2.00000
      9     -18.8149      2.00000
     10     -18.8148      2.00000
     11     -18.7934      2.00000
     12     -18.7878      2.00000
     13     -18.6127      2.00000
     14     -18.6096      2.00000
     15     -18.6084      2.00000
     16     -18.6078      2.00000
     17     -18.6032      2.00000
     18     -18.6010      2.00000
     19     -18.5902      2.00000
     20     -18.5897      2.00000
     21     -18.5873      2.00000
     22     -18.5852      2.00000
     23     -18.5409      2.00000
     24     -18.5092      2.00000
     25     -16.0517      2.00000
     26     -15.8216      2.00000
     27     -11.2705      2.00000
     28     -11.2094      2.00000
     29      -9.4912      2.00000
     30      -9.4758      2.00000
     31      -9.4749      2.00000
     32      -9.1455      2.00000
     33      -9.1431      2.00000
     34      -9.0341      2.00000
     35      -9.0328      2.00000
     36      -9.0319      2.00000
     37      -9.0312      2.00000
     38      -8.8904      2.00000
     39      -8.7313      2.00000
     40      -8.7287      2.00000
     41      -8.7276      2.00000
     42      -8.7242      2.00000
     43      -8.6349      2.00000
     44      -8.6314      2.00000
     45      -8.2873      2.00000
     46      -8.2852      2.00000
     47      -8.2831      2.00000
     48      -8.2791      2.00000
     49      -8.0330      2.00000
     50      -8.0260      2.00000
     51      -7.8602      2.00000
     52      -7.8576      2.00000
     53      -7.8543      2.00000
     54      -7.8484      2.00000
     55      -7.7557      2.00000
     56      -7.7545      2.00000
     57      -7.7525      2.00000
     58      -7.7513      2.00000
     59      -7.6413      2.00000
     60      -7.6398      2.00000
     61      -7.6364      2.00000
     62      -7.6274      2.00000
     63      -7.4084      2.00000
     64      -7.3998      2.00000
     65      -7.3657      2.00000
     66      -7.3639      2.00000
     67      -7.3622      2.00000
     68      -7.3611      2.00000
     69      -7.3610      2.00000
     70      -7.3587      2.00000
     71      -7.3573      2.00000
     72      -7.3465      2.00000
     73      -6.8942      2.00000
     74      -6.8865      2.00000
     75      -6.8707      2.00000
     76      -6.8507      2.00000
     77      -6.7863      2.00000
     78      -6.7442      2.00000
     79      -6.7370      2.00000
     80      -6.6900      2.00000
     81      -6.6825      2.00000
     82      -6.6658      2.00000
     83      -6.6554      2.00000
     84      -6.6299      2.00000
     85      -6.6228      2.00000
     86      -6.6081      2.00000
     87      -6.5850      2.00000
     88      -6.2718      2.00000
     89      -6.2688      2.00000
     90      -6.0776      2.00000
     91      -6.0728      2.00000
     92      -5.7799      2.00000
     93      -5.7751      2.00000
     94      -5.6590      2.00000
     95      -5.6514      2.00000
     96      -5.6430      2.00000
     97      -5.6387      2.00000
     98      -5.6052      2.00000
     99      -5.6032      2.00000
    100      -5.5683      2.00000
    101      -5.5611      2.00000
    102      -5.5515      2.00000
    103      -5.5465      2.00000
    104      -5.3366      2.00000
    105      -5.2123      2.00000
    106      -5.2083      2.00000
    107      -5.2006      2.00000
    108      -5.1963      2.00000
    109      -5.0510      2.00000
    110      -5.0447      2.00000
    111      -4.9668      2.00000
    112      -4.8284      2.00000
    113      -4.6599      2.00000
    114      -4.6466      2.00000
    115      -4.6458      2.00000
    116      -4.6437      2.00000
    117      -4.6416      2.00000
    118      -4.6405      2.00000
    119      -4.6389      2.00000
    120      -4.6349      2.00000
    121      -4.6340      2.00000
    122      -4.6326      2.00000
    123      -4.3051      2.00000
    124      -4.3043      2.00000
    125      -4.3032      2.00000
    126      -4.3022      2.00000
    127      -4.2706      2.00000
    128      -4.2668      2.00000
    129      -4.2646      2.00000
    130      -4.2619      2.00000
    131      -4.1961      2.00000
    132      -4.1820      2.00000
    133      -3.8690      2.00000
    134      -3.8548      2.00000
    135      -3.8418      2.00000
    136      -3.8417      2.00000
    137      -3.7252      2.00000
    138      -3.6235      2.00000
    139      -3.6057      2.00000
    140      -3.5966      2.00000
    141      -3.5954      2.00000
    142      -3.5899      2.00000
    143      -3.5708      2.00000
    144      -3.3494      2.00000
    145      -3.2791      2.00000
    146      -3.2758      2.00000
    147      -3.2701      2.00000
    148      -3.2673      2.00000
    149      -3.2652      2.00000
    150      -3.2360      2.00000
    151      -3.2212      2.00000
    152      -2.8446      2.00000
    153      -2.8375      2.00000
    154      -2.8101      2.00000
    155      -2.7885      2.00000
    156      -2.7834      2.00000
    157      -2.7675      2.00000
    158      -2.7673      2.00000
    159      -2.7667      2.00000
    160      -2.7657      2.00000
    161      -2.7276      2.00000
    162      -2.7270      2.00000
    163      -2.7256      2.00000
    164      -2.7252      2.00000
    165      -2.6817      2.00000
    166      -2.6350      2.00000
    167      -2.6313      2.00000
    168      -2.6299      2.00000
    169      -2.6285      2.00000
    170      -2.5303      2.00000
    171      -2.5267      2.00000
    172      -2.3715      2.00000
    173      -2.3705      2.00000
    174      -2.2766      2.00000
    175      -2.1555      2.00000
    176      -2.1529      2.00000
    177      -2.1490      2.00000
    178      -2.1473      2.00000
    179      -2.0942      2.00000
    180      -2.0874      2.00000
    181      -2.0690      2.00000
    182      -2.0512      2.00000
    183      -2.0343      2.00000
    184      -2.0080      2.00000
    185      -1.9904      2.00000
    186      -1.9742      2.00000
    187      -1.9711      2.00000
    188      -1.9589      2.00000
    189      -1.9516      2.00000
    190      -1.9428      2.00000
    191      -1.9382      2.00000
    192      -1.9348      2.00000
    193      -1.9334      2.00000
    194      -1.9228      2.00000
    195      -1.9166      2.00000
    196      -1.9111      2.00000
    197      -1.9054      2.00000
    198      -1.8591      2.00000
    199      -1.8572      2.00000
    200      -1.8557      2.00000
    201      -1.8491      2.00000
    202      -1.8469      2.00000
    203      -1.8339      2.00000
    204      -1.7770      2.00000
    205      -1.7732      2.00000
    206      -1.7339      2.00000
    207      -1.7209      2.00000
    208      -1.7171      2.00000
    209      -1.7163      2.00000
    210      -1.7050      2.00000
    211      -1.7015      2.00000
    212      -1.6950      2.00000
    213      -1.6717      2.00000
    214      -1.6666      2.00000
    215      -1.6508      2.00000
    216      -1.6491      2.00000
    217      -1.6236      2.00000
    218      -1.6226      2.00000
    219      -1.5923      2.00000
    220      -1.5913      2.00000
    221      -1.5884      2.00000
    222      -1.5880      2.00000
    223      -1.4383      2.00000
    224      -1.4376      2.00000
    225      -1.3998      2.00000
    226      -1.3959      2.00000
    227      -1.3332      2.00000
    228      -1.3313      2.00000
    229      -1.3310      2.00000
    230      -1.3273      2.00000
    231      -1.1221      2.00000
    232      -1.1217      2.00000
    233      -1.1210      2.00000
    234      -1.1183      2.00000
    235      -1.1149      2.00000
    236      -1.1103      2.00000
    237      -0.9035      2.00000
    238      -0.9027      2.00000
    239      -0.7724      2.00000
    240      -0.7682      2.00000
    241      -0.7646      2.00000
    242      -0.7625      2.00000
    243      -0.7347      2.00000
    244      -0.7291      2.00000
    245      -0.7288      2.00000
    246      -0.7272      2.00000
    247      -0.7144      2.00000
    248      -0.7112      2.00000
    249      -0.6683      2.00000
    250      -0.6660      2.00000
    251      -0.5456      2.00000
    252      -0.5401      2.00000
    253      -0.3320      2.00000
    254      -0.3306      2.00000
    255      -0.3296      2.00000
    256      -0.3283      2.00000
    257      -0.2605      2.00000
    258      -0.2594      2.00000
    259      -0.2568      2.00000
    260      -0.2561      2.00000
    261      -0.1735      2.00000
    262      -0.1725      2.00000
    263      -0.1692      2.00000
    264      -0.1681      2.00000
    265      -0.0838      2.00000
    266      -0.0680      2.00000
    267      -0.0616      2.00000
    268      -0.0598      2.00000
    269       0.1773      2.00000
    270       0.1831      2.00000
    271       0.1889      2.00000
    272       0.1917      2.00000
    273       0.2742      2.00000
    274       0.2864      2.00000
    275       0.3204      2.00000
    276       0.3250      2.00000
    277       0.3326      2.00000
    278       0.3362      2.00000
    279       0.3430      2.00000
    280       0.3507      2.00000
    281       0.3522      2.00000
    282       0.3556      2.00000
    283       0.5586      2.00000
    284       0.5607      2.00000
    285       0.5624      2.00000
    286       0.5648      2.00000
    287       0.8490      2.00000
    288       0.8514      2.00000
    289       0.8901      2.00000
    290       0.8910      2.00000
    291       0.8922      2.00000
    292       0.8948      2.00000
    293       0.9733      2.00000
    294       0.9762      2.00000
    295       0.9767      2.00000
    296       0.9810      2.00000
    297       1.0452      2.00000
    298       1.0913      2.00000
    299       2.8335     -0.00000
    300       2.8385     -0.00000
    301       3.0751     -0.00000
    302       3.0775     -0.00000
    303       3.4039     -0.00000
    304       3.4107     -0.00000
    305       3.4924     -0.00000
    306       3.4960     -0.00000
    307       3.5298     -0.00000
    308       3.5366     -0.00000
    309       3.5402     -0.00000
    310       3.5420     -0.00000
    311       3.6997     -0.00000
    312       3.7003     -0.00000
    313       3.7017     -0.00000
    314       3.7023     -0.00000
    315       3.8677     -0.00000
    316       3.8732     -0.00000
    317       3.8736     -0.00000
    318       3.8739     -0.00000
    319       3.9200     -0.00000
    320       3.9227     -0.00000
    321       3.9281     -0.00000
    322       3.9296     -0.00000
    323       3.9586     -0.00000
    324       3.9589     -0.00000
    325       4.1545     -0.00000
    326       4.1577     -0.00000
    327       4.1637     -0.00000
    328       4.1664     -0.00000
    329       4.4174     -0.00000
    330       4.4193     -0.00000
    331       4.4208     -0.00000
    332       4.4232     -0.00000
    333       4.4845     -0.00000
    334       4.4882     -0.00000
    335       4.5367     -0.00000
    336       4.5388     -0.00000
    337       4.5856     -0.00000
    338       4.5996     -0.00000
    339       4.7361     -0.00000
    340       4.7395     -0.00000
    341       4.7414     -0.00000
    342       4.7430     -0.00000
    343       4.7798     -0.00000
    344       4.7876     -0.00000
    345       4.7920     -0.00000
    346       4.7998     -0.00000
    347       4.8011     -0.00000
    348       4.8031     -0.00000
    349       4.8055     -0.00000
    350       4.8069     -0.00000
    351       5.0594     -0.00000
    352       5.0645     -0.00000
    353       5.0652     -0.00000
    354       5.0685     -0.00000
    355       5.1911     -0.00000
    356       5.1919     -0.00000
    357       5.1952     -0.00000
    358       5.2029     -0.00000
    359       5.2685     -0.00000
    360       5.2733     -0.00000
    361       5.2746     -0.00000
    362       5.2810     -0.00000
    363       5.2916     -0.00000
    364       5.2928     -0.00000
    365       5.2936     -0.00000
    366       5.2941     -0.00000
    367       5.3454     -0.00000
    368       5.3682     -0.00000
    369       5.3820     -0.00000
    370       5.3837     -0.00000
    371       5.4040     -0.00000
    372       5.4085     -0.00000
    373       5.4158     -0.00000
    374       5.4927     -0.00000
    375       5.5477     -0.00000
    376       5.5522     -0.00000
    377       5.5806     -0.00000
    378       5.6091     -0.00000
    379       5.6419     -0.00000
    380       5.6452     -0.00000
    381       5.6472     -0.00000
    382       5.6552     -0.00000
    383       5.6733     -0.00000
    384       5.6755     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.903  26.376  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.376  36.808  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.251   0.000  -0.000   7.926   0.000  -0.000
 -0.000  -0.000   0.000   4.251  -0.000   0.000   7.926  -0.000
  0.000   0.000  -0.000  -0.000   4.251  -0.000  -0.000   7.925
 -0.000  -0.000   7.926   0.000  -0.000  14.786   0.000  -0.000
 -0.000  -0.000   0.000   7.926  -0.000   0.000  14.786  -0.000
  0.000   0.000  -0.000  -0.000   7.925  -0.000  -0.000  14.785
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.003   0.001   0.000  -0.000  -0.000
  0.001   0.002   2.896  -0.003  -0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.003   2.893   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.937  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   20058.28192-28473.56231 19566.82410    56.47015   -14.56610   116.92860
  Hartree 27444.00138-21300.46249 26958.82143    39.65471   -17.61563    80.02272
  E(xc)   -2179.18250 -2172.94136 -2177.61666     0.05441     0.00783     0.11497
  Local  -55028.14219 42550.10725-54061.22311   -94.92259    33.12630  -193.60604
  n-local  2990.07004  3024.50225  2952.62421     0.79739    -0.08771     1.23626
  augment  -396.14862  -405.61585  -384.93603    -0.03862     0.01635    -0.17192
  Kinetic  6860.72460  6480.92391  6886.88294    -2.23645    -0.24702    -5.07928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       11.9556314    -34.6975997      3.7278973     -0.2209928      0.6340126     -0.5546886
  in kB        5.3031161    -15.3906886      1.6535699     -0.0980250      0.2812267     -0.2460412
  external PRESSURE =      -2.8113342 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.206E-02 0.271E+02 0.157E+01   0.118E-01 -.271E+02 -.159E+01   -.231E-01 -.628E-01 0.719E-01   0.231E-06 -.114E-04 0.869E-05
   0.978E-04 -.169E+02 0.171E+01   0.108E-01 0.168E+02 -.168E+01   -.233E-01 0.720E-01 -.742E-01   -.960E-05 0.115E-03 0.127E-03
   0.358E-01 0.271E+02 0.158E+01   -.185E-01 -.271E+02 -.151E+01   -.276E-01 -.565E-01 -.113E+00   -.564E-04 0.316E-04 -.899E-05
   0.380E-01 -.172E+02 0.680E+00   -.226E-01 0.172E+02 -.759E+00   -.268E-01 0.630E-01 0.108E+00   -.406E-04 0.243E-03 0.155E-03
   -.408E+01 -.108E+03 0.168E+02   0.352E+01 0.107E+03 -.126E+02   0.501E+00 0.798E+00 -.407E+01   0.123E-03 -.200E-02 -.331E-03
   -.218E+01 0.121E+03 0.385E+01   0.169E+01 -.120E+03 -.797E+01   0.522E+00 -.541E+00 0.392E+01   0.125E-03 0.241E-02 -.101E-02
   -.467E+01 -.102E+03 0.160E+02   0.389E+01 0.101E+03 -.199E+02   0.740E+00 0.714E+00 0.373E+01   0.271E-03 -.180E-02 0.778E-03
   -.465E+01 0.125E+03 0.983E+00   0.385E+01 -.124E+03 0.293E+01   0.780E+00 -.779E+00 -.378E+01   -.255E-04 0.308E-03 -.873E-03
   0.101E+00 0.118E+03 -.266E+00   -.155E+00 -.119E+03 -.508E-01   0.445E-01 0.456E+00 0.519E+00   -.581E-04 0.817E-03 -.776E-03
   0.147E+00 -.111E+03 0.988E+01   -.174E+00 0.112E+03 -.958E+01   0.269E-01 -.405E+00 -.482E+00   -.246E-04 -.127E-02 0.209E-03
   0.455E+00 0.116E+03 0.731E+01   -.453E+00 -.116E+03 -.696E+01   0.325E-01 0.421E+00 -.492E+00   -.973E-04 0.124E-02 0.248E-03
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   0.475E+02 0.131E+03 -.255E+02   -.529E+02 -.136E+03 0.292E+02   0.530E+01 0.485E+01 -.385E+01   -.297E-03 -.135E-02 -.118E-02
   0.499E+02 0.136E+03 0.244E+02   -.558E+02 -.141E+03 -.283E+02   0.555E+01 0.484E+01 0.392E+01   0.240E-03 0.642E-03 0.165E-02
   0.488E+02 0.134E+03 -.325E+02   -.543E+02 -.138E+03 0.361E+02   0.541E+01 0.480E+01 -.379E+01   -.129E-05 0.647E-03 -.699E-04
   0.502E+02 0.137E+03 0.316E+02   -.561E+02 -.142E+03 -.354E+02   0.555E+01 0.494E+01 0.383E+01   0.323E-03 -.144E-02 0.553E-03
   0.520E+02 0.137E+03 -.249E+02   -.578E+02 -.141E+03 0.285E+02   0.565E+01 0.464E+01 -.371E+01   0.148E-03 -.120E-02 0.102E-03
   0.513E+02 0.131E+03 0.276E+02   -.572E+02 -.136E+03 -.314E+02   0.561E+01 0.492E+01 0.379E+01   0.294E-03 -.198E-04 0.133E-03
   0.515E+02 0.129E+03 -.244E+02   -.571E+02 -.133E+03 0.280E+02   0.554E+01 0.473E+01 -.374E+01   -.276E-04 -.989E-03 -.145E-02
   0.509E+02 0.137E+03 0.240E+02   -.569E+02 -.142E+03 -.278E+02   0.563E+01 0.490E+01 0.383E+01   0.525E-03 0.772E-03 0.168E-02
   0.509E+02 0.133E+03 -.325E+02   -.566E+02 -.137E+03 0.361E+02   0.551E+01 0.475E+01 -.377E+01   -.694E-04 0.813E-03 -.417E-04
   0.471E+02 -.130E+03 -.201E+02   -.523E+02 0.135E+03 0.238E+02   0.526E+01 -.461E+01 -.394E+01   -.828E-03 0.202E-02 0.304E-03
   0.441E+02 -.131E+03 0.351E+02   -.490E+02 0.135E+03 -.386E+02   0.500E+01 -.486E+01 0.381E+01   -.503E-03 0.183E-02 -.171E-03
   0.473E+02 -.121E+03 -.312E+02   -.530E+02 0.126E+03 0.351E+02   0.542E+01 -.488E+01 -.393E+01   0.274E-03 -.559E-03 -.131E-02
   0.454E+02 -.129E+03 0.226E+02   -.507E+02 0.134E+03 -.264E+02   0.524E+01 -.487E+01 0.390E+01   0.479E-04 -.808E-03 0.699E-05
   0.500E+02 -.137E+03 -.334E+02   -.559E+02 0.142E+03 0.372E+02   0.556E+01 -.486E+01 -.387E+01   0.249E-03 -.744E-03 -.481E-04
   0.486E+02 -.139E+03 0.279E+02   -.541E+02 0.144E+03 -.316E+02   0.534E+01 -.482E+01 0.386E+01   -.164E-03 0.267E-03 0.103E-02
   0.509E+02 -.134E+03 -.203E+02   -.568E+02 0.139E+03 0.241E+02   0.553E+01 -.498E+01 -.382E+01   0.140E-03 0.114E-02 -.563E-03
   0.537E+02 -.125E+03 0.344E+02   -.596E+02 0.130E+03 -.381E+02   0.568E+01 -.476E+01 0.374E+01   0.246E-03 0.975E-03 0.366E-03
   0.525E+02 -.128E+03 -.294E+02   -.585E+02 0.133E+03 0.330E+02   0.564E+01 -.497E+01 -.370E+01   0.372E-04 -.530E-03 -.146E-02
   0.526E+02 -.125E+03 0.207E+02   -.583E+02 0.130E+03 -.244E+02   0.548E+01 -.480E+01 0.380E+01   -.614E-04 -.125E-02 0.270E-03
   0.511E+02 -.138E+03 -.323E+02   -.572E+02 0.143E+03 0.361E+02   0.564E+01 -.491E+01 -.380E+01   0.370E-03 -.889E-03 -.310E-03
   0.501E+02 -.138E+03 0.271E+02   -.558E+02 0.143E+03 -.307E+02   0.548E+01 -.481E+01 0.376E+01   -.159E-04 0.112E-03 0.116E-02
   0.676E+01 -.413E+02 0.901E+01   -.740E+01 0.461E+02 -.120E+02   0.622E+00 -.474E+01 0.300E+01   0.319E-03 -.193E-03 -.123E-02
   0.396E+02 -.113E+02 -.660E+02   -.432E+02 0.115E+02 0.700E+02   0.362E+01 -.177E+00 -.408E+01   0.612E-03 -.741E-04 -.105E-02
   -.581E+02 -.106E+02 -.463E+02   0.632E+02 0.107E+02 0.485E+02   -.500E+01 -.693E-01 -.214E+01   -.263E-03 -.410E-04 -.113E-02
   -.550E+02 -.219E+02 -.449E+02   0.601E+02 0.210E+02 0.472E+02   -.494E+01 0.899E+00 -.214E+01   -.319E-03 0.310E-03 -.119E-02
   0.420E+02 -.288E+02 -.649E+02   -.456E+02 0.288E+02 0.690E+02   0.363E+01 -.531E-01 -.409E+01   0.682E-03 0.216E-03 -.118E-02
   0.161E+02 0.906E-01 0.144E+02   -.174E+02 -.450E+01 -.177E+02   0.127E+01 0.431E+01 0.333E+01   0.338E-03 0.497E-03 -.118E-02
   -.358E+01 -.366E+02 -.151E+02   0.416E+01 0.410E+02 0.184E+02   -.635E+00 -.438E+01 -.335E+01   0.194E-03 -.792E-03 -.304E-02
   -.465E+02 -.791E+01 0.601E+02   0.507E+02 0.802E+01 -.637E+02   -.417E+01 -.846E-01 0.348E+01   -.266E-03 -.451E-03 -.135E-02
   0.527E+02 -.117E+02 0.496E+02   -.574E+02 0.125E+02 -.525E+02   0.466E+01 -.758E+00 0.281E+01   0.588E-03 -.585E-03 -.154E-02
   0.553E+02 -.263E+02 0.513E+02   -.600E+02 0.264E+02 -.541E+02   0.469E+01 -.104E+00 0.284E+01   0.586E-03 0.148E-02 -.975E-03
   -.439E+02 -.220E+02 0.612E+02   0.481E+02 0.215E+02 -.648E+02   -.415E+01 0.448E+00 0.348E+01   -.285E-03 0.174E-02 -.819E-03
   0.581E+01 0.533E+01 -.117E+02   -.587E+01 -.989E+01 0.147E+02   0.201E-01 0.462E+01 -.312E+01   0.117E-03 0.149E-02 -.229E-02
   -.377E+02 -.262E+02 0.251E+01   0.397E+02 0.288E+02 -.258E+01   -.171E+01 -.254E+01 0.499E-01   0.113E-02 -.158E-03 -.311E-02
   -.331E+02 -.818E+01 0.541E+01   0.348E+02 0.534E+01 -.566E+01   -.134E+01 0.276E+01 0.217E+00   0.104E-02 0.522E-03 -.284E-02
   0.627E+02 -.986E+02 -.154E+02   -.748E+02 0.997E+02 0.605E+01   0.123E+02 -.127E+01 0.975E+01   -.154E-02 -.632E-03 0.487E-02
   0.486E+02 -.839E+02 0.416E+01   -.565E+02 0.841E+02 0.708E+01   0.811E+01 -.249E+00 -.114E+02   0.218E-02 0.114E-02 -.198E-01
   -.111E+02 -.101E+03 -.130E+03   0.115E+02 0.104E+03 0.132E+03   -.678E+00 -.279E+01 -.213E+01   0.764E-03 -.204E-02 -.239E-02
   0.697E+01 -.498E+02 -.121E+03   -.693E+01 0.475E+02 0.123E+03   -.307E+00 0.279E+01 -.210E+01   0.119E-02 0.269E-02 -.258E-02
   0.916E+01 -.932E+02 0.120E+03   -.923E+01 0.958E+02 -.121E+03   -.268E-01 -.281E+01 0.223E+01   0.319E-03 -.568E-03 -.137E-01
   0.270E+02 -.404E+02 0.127E+03   -.274E+02 0.379E+02 -.129E+03   0.328E+00 0.277E+01 0.224E+01   0.465E-04 0.474E-02 -.116E-01
 -----------------------------------------------------------------------------------------------
   0.435E+03 -.153E+01 0.373E+01   -.423E-12 -.142E-13 0.000E+00   -.435E+03 0.168E+01 -.364E+01   0.112E-01 -.254E-01 -.746E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.012690     -0.004838      0.048316
      0.00000     12.39458      3.05075        -0.011716      0.019060     -0.050740
      1.93346     10.46111      5.78509        -0.009670     -0.013358     -0.033602
      1.93346     12.39458      1.68358        -0.010792      0.017877      0.029832
     -0.03776     18.14729      4.47417        -0.061171     -0.011028      0.110747
     -0.04915      4.71234      3.00595         0.024882      0.194241     -0.203341
      1.90072     18.13011      5.77173        -0.031974     -0.000716     -0.163409
      1.88942      4.73182      1.70588        -0.018874     -0.038353      0.136503
     -0.04528      6.59831      4.41543        -0.008417     -0.059787      0.201241
     -0.04454     16.26186      3.05742         0.000457      0.069886     -0.188060
      1.88295      6.61151      5.77408         0.035562     -0.109476     -0.143084
      1.88235     16.24855      1.69572         0.038107      0.077489      0.136139
      0.00000     14.32804      4.41792        -0.025945      0.047623      0.134729
      0.00000      8.52765      3.05075        -0.024614     -0.029263     -0.145551
      1.93346     14.32804      5.78509        -0.027196     -0.022032     -0.130803
      1.93346      8.52765      1.68358        -0.024077      0.033168      0.122945
      0.00000     10.46111      9.88659        -0.011837     -0.013971      0.039456
      0.00000     12.39458      8.51942        -0.011948      0.013344     -0.035980
      1.93346     10.46111     11.25376        -0.012968     -0.015197     -0.030709
      1.93346     12.39458      7.15225        -0.011419      0.013452      0.030172
     -0.04483     18.14076      9.91808        -0.051922      0.041793      0.119083
     -0.04206      4.71323      8.49507        -0.042059     -0.051761     -0.159739
      1.88809     18.13991     11.23278        -0.036967      0.033518     -0.144719
      1.89039      4.71736      7.17630        -0.031362     -0.044020      0.153798
     -0.04258      6.60922      9.89011        -0.005140     -0.102950      0.196766
     -0.04633     16.24547      8.51848         0.004534      0.119342     -0.190601
      1.89000      6.61163     11.24461         0.006431     -0.114788     -0.156706
      1.88975     16.23652      7.17037         0.005003      0.121848      0.138560
      0.00000     14.32804      9.88659        -0.030004     -0.027241      0.160643
      0.00000      8.52765      8.51942        -0.023154      0.019070     -0.141823
      1.93346     14.32804     11.25376        -0.025361     -0.023870     -0.137983
      1.93346      8.52765      7.15225        -0.040806      0.010325      0.124158
      0.00000     10.46111     15.35526        -0.010785     -0.012934      0.048438
      0.00000     12.39458     13.98809        -0.011785      0.016731     -0.041228
      1.93346     10.46111      0.31642        -0.012086     -0.001888     -0.032968
      1.93346     12.39458     12.62092        -0.014076      0.012185      0.041395
     -0.03992     18.14149     15.37600        -0.054323      0.061333      0.141795
     -0.04036      4.71292     13.96538        -0.045571     -0.066975     -0.148942
      1.89192     18.13950      0.29007        -0.049822      0.039833     -0.152421
      1.89256      4.71546     12.64524        -0.041707     -0.056984      0.152690
     -0.04612      6.61257     15.35629         0.009746     -0.118984      0.202154
     -0.04513     16.24475     13.98126         0.001994      0.102787     -0.183511
      1.88936      6.61929      0.29870         0.003189     -0.129401     -0.145627
      1.88862     16.24205     12.62984        -0.000017      0.117290      0.150707
      0.00000     14.32804     15.35526        -0.027371     -0.020502      0.150735
      0.00000      8.52765     13.98809        -0.027221      0.042846     -0.174800
      1.93346     14.32804      0.31642        -0.042762      0.031563     -0.114483
      1.93346      8.52765     12.62092        -0.024916      0.012311      0.142936
      3.86693     10.46111      4.41792        -0.012201      0.000199      0.030163
      3.86693     12.39458      3.05075        -0.012299      0.012955     -0.031286
      5.80039     10.46111      5.78509        -0.013180     -0.012483     -0.036964
      5.80039     12.39458      1.68358        -0.013398      0.018684      0.032038
      3.82873     18.13460      4.44034        -0.093719      0.075005      0.138363
      3.82263      4.72379      3.02910        -0.067729     -0.040896     -0.166827
      5.75464     18.13486      5.76932        -0.085337      0.058488     -0.150606
      5.75110      4.73194      1.69973        -0.076252     -0.032072      0.182950
      3.82231      6.61532      4.42848        -0.007056     -0.119603      0.177695
      3.82385     16.24352      3.03864        -0.000311      0.107285     -0.164466
      5.76210      6.61168      5.77264        -0.048467     -0.107030     -0.135437
      5.76469     16.25008      1.69428        -0.048891      0.065988      0.134802
      3.86693     14.32804      4.41792        -0.022544      0.013283      0.124982
      3.86693      8.52765      3.05075        -0.026552      0.023469     -0.144668
      5.80039     14.32804      5.78509        -0.026366     -0.002491     -0.128535
      5.80039      8.52765      1.68358        -0.029314      0.034198      0.131684
      3.86693     10.46111      9.88659        -0.012275     -0.011260      0.034738
      3.86693     12.39458      8.51942        -0.012475      0.011987     -0.033668
      5.80039     10.46111     11.25376        -0.011526     -0.016073     -0.031499
      5.80039     12.39458      7.15225        -0.012100      0.016462      0.036344
      3.82178     18.14185      9.91261        -0.053331      0.060411      0.120965
      3.82675      4.71513      8.49683        -0.067882     -0.088208     -0.161019
      5.75279     18.13857     11.23111        -0.040843      0.042341     -0.135448
      5.75864      4.71586      7.17409        -0.046576     -0.036701      0.171559
      3.82432      6.61120      9.89240        -0.004692     -0.110238      0.184759
      3.82329     16.24165      8.51856        -0.005094      0.132711     -0.183866
      5.75939      6.61160     11.24376        -0.014114     -0.112696     -0.150989
      5.75502     16.24343      7.16545        -0.010547      0.068847      0.176302
      3.86693     14.32804      9.88659        -0.020492     -0.043360      0.175648
      3.86693      8.52765      8.51942        -0.023116      0.008845     -0.145023
      5.80039     14.32804     11.25376        -0.025624     -0.025033     -0.133953
      5.80039      8.52765      7.15225        -0.014087      0.003804      0.128115
      3.86693     10.46111     15.35526        -0.012257     -0.011877      0.048111
      3.86693     12.39458     13.98809        -0.011462      0.013197     -0.038467
      5.80039     10.46111      0.31642        -0.012397     -0.001816     -0.036828
      5.80039     12.39458     12.62092        -0.010555      0.014255      0.042483
      3.82572     18.14095     15.37346        -0.057158      0.075345      0.150081
      3.82829      4.71409     13.96284        -0.053005     -0.077942     -0.144476
      5.75868     18.13972      0.28706        -0.050932      0.047493     -0.147896
      5.76170      4.71413     12.64296        -0.055105     -0.053009      0.159162
      3.82190      6.61464     15.35134        -0.017811     -0.127363      0.224374
      3.82200     16.24317     13.98003        -0.003972      0.099960     -0.179263
      5.75217      6.62077      0.29710        -0.004284     -0.124966     -0.152380
      5.75607     16.24334     12.62908        -0.008047      0.102121      0.163349
      3.86693     14.32804     15.35526        -0.025639     -0.003841      0.162567
      3.86693      8.52765     13.98809        -0.024815      0.067830     -0.197997
      5.80039     14.32804      0.31642        -0.006485      0.034343     -0.116024
      5.80039      8.52765     12.62092        -0.021742      0.009237      0.142364
      6.99791     24.98100      8.66743        -0.393564      0.028001     -0.175330
     -0.06294      3.12060      3.58339        -0.569672     -0.653612     -0.448442
      1.85577      3.15872      1.06643         0.201943      0.005328     -0.065043
     -0.07250      3.13236      9.12836         0.300279      0.263299      0.087790
      1.85242      3.14475      6.52870         0.210437      0.126446     -0.041917
     -0.07244      3.13481     14.60782         0.404934      0.370015      0.136460
      1.85764      3.13923     12.00562         0.229782      0.150800     -0.042088
      3.79288      3.14682      3.67049         0.431605      0.360525      0.147582
      5.72977      3.14348      1.08655         0.239147      0.128647     -0.052775
      3.79923      3.13824      9.14215         0.435163      0.393090      0.140565
      5.72793      3.13499      6.54333         0.252953      0.176474     -0.054426
      3.79815      3.13938     14.61432         0.460393      0.420436      0.154473
      5.72728      3.13477     12.00916         0.252886      0.179400     -0.051251
     -0.07278     19.74083      3.88351         0.121175      0.035398     -0.007400
      1.86353     19.69887      6.41642         0.061803      0.147101     -0.041436
     -0.07445     19.71790      9.27816         0.352539     -0.281204     -0.135522
      1.85067     19.71090     11.88088         0.214388     -0.112232      0.045529
     -0.07082     19.71950     14.73448         0.410025     -0.352062     -0.146214
      1.85069     19.71331      0.93470         0.231918     -0.139658      0.040797
      3.79002     19.71128      3.79686         0.441614     -0.376322     -0.151707
      5.71257     19.71703      6.39682         0.380908     -0.240273      0.139802
      3.80221     19.71732      9.26545         0.433723     -0.378585     -0.148045
      5.71720     19.71417     11.87185         0.284805     -0.181964      0.079605
      3.79756     19.71825     14.72793         0.457266     -0.421585     -0.156024
      5.72315     19.71570      0.92673         0.265962     -0.172459      0.054896
      7.00418      2.58677      3.05842         0.602098      0.595419      0.734769
      1.22486      2.58564      1.54502        -0.063761      0.142111     -0.185867
      7.01188      2.59250      8.64607        -0.228542     -0.078857      0.105964
      1.21160      2.58589      7.00727        -0.111927      0.039141     -0.173616
      7.01045      2.59341     14.13586        -0.329827     -0.162487      0.037360
      1.20487      2.58785     12.47511        -0.134246      0.018428     -0.166630
      3.14323      2.59617      3.20898        -0.346100     -0.153214      0.032279
      5.05182      2.61421      1.54388        -0.179256     -0.032444     -0.164748
      3.14384      2.59047      8.68616        -0.355735     -0.176654      0.029577
      5.06273      2.59369      7.00568        -0.160471     -0.011120     -0.157697
      3.14270      2.59496     14.15568        -0.380505     -0.201702      0.011864
      5.06557      2.59208     12.47479        -0.158878     -0.010235     -0.155509
      7.01200     20.28119      4.38058        -0.011135     -0.156090     -0.249216
      1.23892     20.27780      5.92674         0.069655     -0.264908      0.303427
      7.01774     20.26866      9.75543        -0.262977      0.102851     -0.069999
      1.21671     20.27229     11.39616        -0.116383     -0.037913      0.176605
      7.01018     20.26344     15.20079        -0.328468      0.149413     -0.039222
      1.20639     20.26721      0.45638        -0.133963     -0.022379      0.161066
      3.14314     20.26603      4.25690        -0.343261      0.136509     -0.026455
      5.04220     20.25253      5.94297        -0.287861      0.090274      0.073167
      3.14370     20.27015      9.71063        -0.355338      0.166998     -0.039093
      5.06179     20.26143     11.40434        -0.190124      0.028456      0.134660
      3.14066     20.26323     15.18361        -0.380327      0.192944     -0.011756
      5.06597     20.26478      0.46284        -0.164372      0.006288      0.146339
      6.40603     27.07937     10.51068        -0.018282      0.092152     -0.012055
      5.79517     26.19422     11.93155         0.019332      0.018337     -0.047326
      7.54077     26.17288     11.54035         0.103669      0.019054      0.122189
      7.35418     23.54421     11.45614         0.128115     -0.057224      0.125817
      5.62212     23.73884     11.85079         0.019378     -0.024987     -0.054923
      6.10947     22.87984     10.36518        -0.030166     -0.093545     -0.008492
      6.20619     27.19624      7.10971        -0.047095     -0.023055     -0.070176
      6.92545     26.34632      5.72233         0.046931      0.020722     -0.165177
      5.14567     26.48099      5.86563        -0.022387     -0.013395      0.002293
      4.96922     23.92072      5.79033        -0.011132      0.006717     -0.002338
      6.75144     23.80876      5.65522         0.071725     -0.025679     -0.194938
      5.90757     22.98888      6.99294        -0.037690      0.049801     -0.087287
      0.09116     26.21550      8.64340         0.284626      0.059720     -0.023462
      7.64658     23.64696      8.56683         0.273439     -0.083754     -0.027843
      6.29324     24.98223     10.25873         0.207182     -0.114510      0.385116
      6.04326     25.09081      7.21218         0.162862     -0.046692     -0.235511
      6.52647     26.16584     11.10370        -0.285578     -0.401048     -0.166528
      6.35478     23.72142     11.02389        -0.269567      0.534811     -0.204153
      6.08041     26.33667      6.43324        -0.091380     -0.259012      0.388996
      5.91096     23.89452      6.36497        -0.096018      0.267371      0.469529
 -----------------------------------------------------------------------------------
    total drift:                               -0.114381      0.126792      0.016401


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -894.3508714105 eV

  energy  without entropy=     -894.3635294276  energy(sigma->0) =     -894.35509075
 
 d Force = 0.2768865E-01[-0.184E-02, 0.572E-01]  d Energy = 0.2737447E-01 0.314E-03
 d Force =-0.7252337E+02[-0.728E+02,-0.722E+02]  d Ewald  =-0.7252370E+02 0.330E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.5050738E-01  (-0.3158951E+01)
 number of electron     596.0000143 magnetization 
 augmentation part       -4.8690011 magnetization 

  free energy =  -0.894401380560E+03  energy without entropy=  -0.894414218698E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.9729560E-01  (-0.1112826E+00)
 number of electron     596.0000144 magnetization 
 augmentation part       -4.9189496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8369
  0.8369

  free energy =  -0.894498676164E+03  energy without entropy=  -0.894511556722E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.4617664E-02  (-0.2214741E-02)
 number of electron     596.0000144 magnetization 
 augmentation part       -4.9149518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4422
  1.1337  1.7507

  free energy =  -0.894494058500E+03  energy without entropy=  -0.894506944548E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.9444867E-03  (-0.1486158E-02)
 number of electron     596.0000144 magnetization 
 augmentation part       -4.9222786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4146
  2.1759  1.0339  1.0339

  free energy =  -0.894493114014E+03  energy without entropy=  -0.894506006390E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.7864028E-03  (-0.6031181E-03)
 number of electron     596.0000144 magnetization 
 augmentation part       -4.9163492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3348
  2.2945  1.1431  1.1431  0.7584

  free energy =  -0.894493900416E+03  energy without entropy=  -0.894506791310E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.8119736E-05  (-0.3287023E-04)
 number of electron     596.0000144 magnetization 
 augmentation part       -4.9136338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3011
  2.3237  1.1665  1.1665  0.9245  0.9245

  free energy =  -0.894493892297E+03  energy without entropy=  -0.894506780920E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.1323607E-04  (-0.6564306E-05)
 number of electron     596.0000144 magnetization 
 augmentation part       -4.9144292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3705
  2.5182  1.4354  1.4354  0.8181  1.0081  1.0081

  free energy =  -0.894493879061E+03  energy without entropy=  -0.894506767322E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8944000E-05  (-0.5078745E-05)
 number of electron     596.0000144 magnetization 
 augmentation part       -4.9144292 magnetization 

  free energy =  -0.894493888005E+03  energy without entropy=  -0.894506776899E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.4005       2 -87.3993       3 -87.3918       4 -87.3908       5 -87.4174
       6 -87.4065       7 -87.4065       8 -87.3987       9 -87.2590      10 -87.2633
      11 -87.2524      12 -87.2543      13 -87.3900      14 -87.3927      15 -87.3812
      16 -87.3808      17 -87.3911      18 -87.3920      19 -87.3898      20 -87.3899
      21 -87.4183      22 -87.4218      23 -87.4201      24 -87.4210      25 -87.2549
      26 -87.2526      27 -87.2563      28 -87.2485      29 -87.3789      30 -87.3812
      31 -87.3783      32 -87.3812      33 -87.3921      34 -87.3895      35 -87.3894
      36 -87.3899      37 -87.4181      38 -87.4288      39 -87.4223      40 -87.4281
      41 -87.2542      42 -87.2503      43 -87.2492      44 -87.2516      45 -87.3782
      46 -87.3797      47 -87.3822      48 -87.3799      49 -87.3917      50 -87.3911
      51 -87.3930      52 -87.3915      53 -87.4225      54 -87.4195      55 -87.4191
      56 -87.4182      57 -87.2455      58 -87.2470      59 -87.2505      60 -87.2509
      61 -87.3821      62 -87.3818      63 -87.3837      64 -87.3843      65 -87.3921
      66 -87.3915      67 -87.3902      68 -87.3912      69 -87.4254      70 -87.4264
      71 -87.4175      72 -87.4257      73 -87.2527      74 -87.2439      75 -87.2561
      76 -87.2498      77 -87.3751      78 -87.3840      79 -87.3771      80 -87.3820
      81 -87.3928      82 -87.3929      83 -87.3908      84 -87.3894      85 -87.4262
      86 -87.4287      87 -87.4189      88 -87.4302      89 -87.2473      90 -87.2489
      91 -87.2529      92 -87.2493      93 -87.3839      94 -87.3767      95 -87.3812
      96 -87.3805      97 -87.1298      98 -74.3882      99 -74.3456     100 -74.3828
     101 -74.3755     102 -74.3915     103 -74.3813     104 -74.3951     105 -74.4142
     106 -74.3933     107 -74.3884     108 -74.3982     109 -74.3872     110 -74.3757
     111 -74.3506     112 -74.3802     113 -74.3658     114 -74.3826     115 -74.3798
     116 -74.3897     117 -74.4028     118 -74.3948     119 -74.3757     120 -74.3917
     121 -74.3762     122 -38.3991     123 -38.5735     124 -38.5815     125 -38.5778
     126 -38.5879     127 -38.5782     128 -38.6027     129 -38.6206     130 -38.5901
     131 -38.5835     132 -38.5923     133 -38.5808     134 -38.5418     135 -38.5243
     136 -38.5852     137 -38.5662     138 -38.5774     139 -38.5773     140 -38.5986
     141 -38.5989     142 -38.5898     143 -38.5693     144 -38.5863     145 -38.5710
     146 -35.7142     147 -35.6442     148 -35.4765     149 -35.5131     150 -35.6603
     151 -35.8151     152 -35.7620     153 -35.5746     154 -35.6589     155 -35.6755
     156 -35.5849     157 -35.7096     158 -34.3717     159 -34.3455     160 -66.7133
     161 -66.7920     162 -52.8560     163 -52.9094     164 -52.9030     165 -52.9008
 
 
 
 E-fermi :   1.9451     XC(G=0):  -6.8481     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8659      2.00000
      2     -18.8549      2.00000
      3     -18.8408      2.00000
      4     -18.8327      2.00000
      5     -18.8302      2.00000
      6     -18.8242      2.00000
      7     -18.6628      2.00000
      8     -18.6605      2.00000
      9     -18.6557      2.00000
     10     -18.6555      2.00000
     11     -18.6514      2.00000
     12     -18.6486      2.00000
     13     -18.6482      2.00000
     14     -18.6470      2.00000
     15     -18.6423      2.00000
     16     -18.6402      2.00000
     17     -18.6372      2.00000
     18     -18.6362      2.00000
     19     -18.5424      2.00000
     20     -18.5363      2.00000
     21     -18.5267      2.00000
     22     -18.5244      2.00000
     23     -18.4961      2.00000
     24     -18.4926      2.00000
     25     -16.1452      2.00000
     26     -15.9335      2.00000
     27     -11.3187      2.00000
     28     -11.2699      2.00000
     29      -9.9960      2.00000
     30      -9.6591      2.00000
     31      -9.5277      2.00000
     32      -9.5260      2.00000
     33      -9.4757      2.00000
     34      -9.2156      2.00000
     35      -9.2118      2.00000
     36      -9.1231      2.00000
     37      -8.8831      2.00000
     38      -8.7383      2.00000
     39      -8.7360      2.00000
     40      -8.4669      2.00000
     41      -8.2297      2.00000
     42      -8.2271      2.00000
     43      -8.1487      2.00000
     44      -8.1482      2.00000
     45      -8.0206      2.00000
     46      -8.0192      2.00000
     47      -7.9809      2.00000
     48      -7.9791      2.00000
     49      -7.8394      2.00000
     50      -7.8369      2.00000
     51      -7.8364      2.00000
     52      -7.8355      2.00000
     53      -7.7897      2.00000
     54      -7.7885      2.00000
     55      -7.7864      2.00000
     56      -7.7759      2.00000
     57      -7.7749      2.00000
     58      -7.7489      2.00000
     59      -7.7467      2.00000
     60      -7.6324      2.00000
     61      -7.6314      2.00000
     62      -7.6289      2.00000
     63      -7.6258      2.00000
     64      -7.4248      2.00000
     65      -7.4204      2.00000
     66      -7.3289      2.00000
     67      -7.3250      2.00000
     68      -7.3239      2.00000
     69      -7.3207      2.00000
     70      -7.1224      2.00000
     71      -6.9940      2.00000
     72      -6.9912      2.00000
     73      -6.9171      2.00000
     74      -6.9166      2.00000
     75      -6.9140      2.00000
     76      -6.9125      2.00000
     77      -6.8411      2.00000
     78      -6.7024      2.00000
     79      -6.6948      2.00000
     80      -6.6031      2.00000
     81      -6.5974      2.00000
     82      -6.5738      2.00000
     83      -6.5668      2.00000
     84      -6.5130      2.00000
     85      -6.4227      2.00000
     86      -6.4222      2.00000
     87      -6.3429      2.00000
     88      -6.3401      2.00000
     89      -6.3389      2.00000
     90      -6.3382      2.00000
     91      -6.1340      2.00000
     92      -5.8597      2.00000
     93      -5.6905      2.00000
     94      -5.6874      2.00000
     95      -5.6831      2.00000
     96      -5.6821      2.00000
     97      -5.6353      2.00000
     98      -5.6339      2.00000
     99      -5.6329      2.00000
    100      -5.6309      2.00000
    101      -5.6097      2.00000
    102      -5.6059      2.00000
    103      -5.4002      2.00000
    104      -5.3934      2.00000
    105      -5.3887      2.00000
    106      -5.3660      2.00000
    107      -5.0410      2.00000
    108      -5.0396      2.00000
    109      -5.0381      2.00000
    110      -5.0370      2.00000
    111      -5.0199      2.00000
    112      -4.9456      2.00000
    113      -4.9380      2.00000
    114      -4.8665      2.00000
    115      -4.8601      2.00000
    116      -4.8594      2.00000
    117      -4.8583      2.00000
    118      -4.8582      2.00000
    119      -4.7242      2.00000
    120      -4.7230      2.00000
    121      -4.7188      2.00000
    122      -4.7176      2.00000
    123      -4.7151      2.00000
    124      -4.6931      2.00000
    125      -4.6761      2.00000
    126      -4.6728      2.00000
    127      -4.6698      2.00000
    128      -4.6672      2.00000
    129      -4.6302      2.00000
    130      -4.6284      2.00000
    131      -4.6121      2.00000
    132      -4.6025      2.00000
    133      -4.6012      2.00000
    134      -4.4551      2.00000
    135      -4.4459      2.00000
    136      -4.1289      2.00000
    137      -4.1262      2.00000
    138      -4.0095      2.00000
    139      -4.0069      2.00000
    140      -3.8352      2.00000
    141      -3.8351      2.00000
    142      -3.7679      2.00000
    143      -3.7468      2.00000
    144      -3.7433      2.00000
    145      -3.6955      2.00000
    146      -3.4756      2.00000
    147      -3.4731      2.00000
    148      -3.3790      2.00000
    149      -3.3085      2.00000
    150      -3.1094      2.00000
    151      -3.1010      2.00000
    152      -3.0968      2.00000
    153      -3.0526      2.00000
    154      -3.0426      2.00000
    155      -2.8589      2.00000
    156      -2.8530      2.00000
    157      -2.8228      2.00000
    158      -2.7517      2.00000
    159      -2.7119      2.00000
    160      -2.6358      2.00000
    161      -2.6338      2.00000
    162      -2.6325      2.00000
    163      -2.6287      2.00000
    164      -2.5858      2.00000
    165      -2.5847      2.00000
    166      -2.5809      2.00000
    167      -2.5794      2.00000
    168      -2.3845      2.00000
    169      -2.3821      2.00000
    170      -2.3519      2.00000
    171      -2.3495      2.00000
    172      -2.3276      2.00000
    173      -2.2471      2.00000
    174      -2.2013      2.00000
    175      -2.1910      2.00000
    176      -2.1855      2.00000
    177      -2.1731      2.00000
    178      -2.1264      2.00000
    179      -2.1236      2.00000
    180      -2.0473      2.00000
    181      -2.0394      2.00000
    182      -2.0347      2.00000
    183      -2.0330      2.00000
    184      -2.0271      2.00000
    185      -2.0192      2.00000
    186      -1.9989      2.00000
    187      -1.9516      2.00000
    188      -1.9485      2.00000
    189      -1.9458      2.00000
    190      -1.9408      2.00000
    191      -1.8689      2.00000
    192      -1.8664      2.00000
    193      -1.8635      2.00000
    194      -1.8565      2.00000
    195      -1.8266      2.00000
    196      -1.8199      2.00000
    197      -1.8164      2.00000
    198      -1.7737      2.00000
    199      -1.7647      2.00000
    200      -1.7580      2.00000
    201      -1.7470      2.00000
    202      -1.7408      2.00000
    203      -1.7323      2.00000
    204      -1.7275      2.00000
    205      -1.7050      2.00000
    206      -1.6560      2.00000
    207      -1.6499      2.00000
    208      -1.6296      2.00000
    209      -1.6271      2.00000
    210      -1.6256      2.00000
    211      -1.6230      2.00000
    212      -1.5599      2.00000
    213      -1.5596      2.00000
    214      -1.5581      2.00000
    215      -1.5555      2.00000
    216      -1.5552      2.00000
    217      -1.5293      2.00000
    218      -1.5189      2.00000
    219      -1.5105      2.00000
    220      -1.4138      2.00000
    221      -1.2023      2.00000
    222      -1.1960      2.00000
    223      -1.0064      2.00000
    224      -1.0038      2.00000
    225      -1.0016      2.00000
    226      -1.0009      2.00000
    227      -0.9660      2.00000
    228      -0.9313      2.00000
    229      -0.8876      2.00000
    230      -0.8823      2.00000
    231      -0.8818      2.00000
    232      -0.8810      2.00000
    233      -0.8248      2.00000
    234      -0.8239      2.00000
    235      -0.7592      2.00000
    236      -0.7561      2.00000
    237      -0.7085      2.00000
    238      -0.5762      2.00000
    239      -0.5752      2.00000
    240      -0.5668      2.00000
    241      -0.5565      2.00000
    242      -0.5555      2.00000
    243      -0.5541      2.00000
    244      -0.5524      2.00000
    245      -0.5504      2.00000
    246      -0.5499      2.00000
    247      -0.2708      2.00000
    248      -0.2665      2.00000
    249      -0.1678      2.00000
    250      -0.1660      2.00000
    251      -0.1651      2.00000
    252      -0.1642      2.00000
    253      -0.1633      2.00000
    254      -0.1620      2.00000
    255      -0.1434      2.00000
    256      -0.1232      2.00000
    257      -0.1220      2.00000
    258      -0.0859      2.00000
    259      -0.0835      2.00000
    260       0.0291      2.00000
    261       0.1324      2.00000
    262       0.1344      2.00000
    263       0.1361      2.00000
    264       0.1377      2.00000
    265       0.1409      2.00000
    266       0.1420      2.00000
    267       0.1430      2.00000
    268       0.1462      2.00000
    269       0.3873      2.00000
    270       0.3894      2.00000
    271       0.3900      2.00000
    272       0.3921      2.00000
    273       0.4568      2.00000
    274       0.5253      2.00000
    275       0.5286      2.00000
    276       0.5362      2.00000
    277       0.5368      2.00000
    278       0.6038      2.00000
    279       0.6042      2.00000
    280       0.6786      2.00000
    281       0.6793      2.00000
    282       0.7738      2.00000
    283       0.8334      2.00000
    284       0.8977      2.00000
    285       0.9040      2.00000
    286       0.9783      2.00000
    287       0.9820      2.00000
    288       1.0419      2.00000
    289       1.0484      2.00000
    290       1.1261      2.00000
    291       1.2341      2.00001
    292       1.2367      2.00001
    293       1.2383      2.00001
    294       1.2391      2.00001
    295       1.4304      2.00166
    296       1.4778      2.00466
    297       1.7672      2.01901
    298       1.7871      1.97478
    299       2.5602     -0.00012
    300       2.6557     -0.00001
    301       2.6610     -0.00001
    302       2.7229     -0.00000
    303       2.7680     -0.00000
    304       2.7766     -0.00000
    305       2.8476     -0.00000
    306       2.8706     -0.00000
    307       2.8710     -0.00000
    308       3.1299     -0.00000
    309       3.1340     -0.00000
    310       3.3061     -0.00000
    311       3.3457     -0.00000
    312       3.4346     -0.00000
    313       3.4373     -0.00000
    314       3.4600     -0.00000
    315       3.4622     -0.00000
    316       3.6187     -0.00000
    317       3.6196     -0.00000
    318       3.6550     -0.00000
    319       3.6571     -0.00000
    320       3.6579     -0.00000
    321       3.6684     -0.00000
    322       3.7078     -0.00000
    323       3.7098     -0.00000
    324       3.7117     -0.00000
    325       3.7144     -0.00000
    326       3.7908     -0.00000
    327       3.7939     -0.00000
    328       3.7975     -0.00000
    329       3.7997     -0.00000
    330       3.8116     -0.00000
    331       3.8135     -0.00000
    332       3.8187     -0.00000
    333       3.9311     -0.00000
    334       3.9329     -0.00000
    335       3.9605     -0.00000
    336       3.9705     -0.00000
    337       3.9716     -0.00000
    338       3.9731     -0.00000
    339       4.0084     -0.00000
    340       4.0095     -0.00000
    341       4.0727     -0.00000
    342       4.0776     -0.00000
    343       4.1706     -0.00000
    344       4.3120     -0.00000
    345       4.3170     -0.00000
    346       4.3530     -0.00000
    347       4.3594     -0.00000
    348       4.3887     -0.00000
    349       4.3981     -0.00000
    350       4.3993     -0.00000
    351       4.4099     -0.00000
    352       4.4119     -0.00000
    353       4.4188     -0.00000
    354       4.4204     -0.00000
    355       4.6293     -0.00000
    356       4.6398     -0.00000
    357       4.6964     -0.00000
    358       4.7354     -0.00000
    359       4.7379     -0.00000
    360       4.7397     -0.00000
    361       4.7407     -0.00000
    362       4.8042     -0.00000
    363       4.8913     -0.00000
    364       4.9026     -0.00000
    365       4.9172     -0.00000
    366       4.9219     -0.00000
    367       4.9377     -0.00000
    368       5.0024     -0.00000
    369       5.0057     -0.00000
    370       5.1042     -0.00000
    371       5.1070     -0.00000
    372       5.1355     -0.00000
    373       5.1370     -0.00000
    374       5.1767     -0.00000
    375       5.1825     -0.00000
    376       5.2496     -0.00000
    377       5.2672     -0.00000
    378       5.2808     -0.00000
    379       5.3291     -0.00000
    380       5.3664     -0.00000
    381       5.3693     -0.00000
    382       5.3701     -0.00000
    383       5.3755     -0.00000
    384       5.3793     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8127      2.00000
      2     -18.7979      2.00000
      3     -18.7882      2.00000
      4     -18.7862      2.00000
      5     -18.7819      2.00000
      6     -18.7770      2.00000
      7     -18.7760      2.00000
      8     -18.7695      2.00000
      9     -18.7667      2.00000
     10     -18.7638      2.00000
     11     -18.7620      2.00000
     12     -18.7555      2.00000
     13     -18.5744      2.00000
     14     -18.5699      2.00000
     15     -18.5647      2.00000
     16     -18.5642      2.00000
     17     -18.5633      2.00000
     18     -18.5586      2.00000
     19     -18.5514      2.00000
     20     -18.5506      2.00000
     21     -18.5479      2.00000
     22     -18.5417      2.00000
     23     -18.5183      2.00000
     24     -18.5075      2.00000
     25     -16.1451      2.00000
     26     -15.9334      2.00000
     27     -11.3187      2.00000
     28     -11.2699      2.00000
     29      -9.4758      2.00000
     30      -9.4692      2.00000
     31      -9.4687      2.00000
     32      -9.1442      2.00000
     33      -9.1425      2.00000
     34      -9.0274      2.00000
     35      -9.0265      2.00000
     36      -9.0254      2.00000
     37      -9.0250      2.00000
     38      -8.8830      2.00000
     39      -8.7292      2.00000
     40      -8.7276      2.00000
     41      -8.7259      2.00000
     42      -8.7234      2.00000
     43      -8.6327      2.00000
     44      -8.6309      2.00000
     45      -8.2824      2.00000
     46      -8.2811      2.00000
     47      -8.2803      2.00000
     48      -8.2773      2.00000
     49      -8.0219      2.00000
     50      -8.0179      2.00000
     51      -7.8483      2.00000
     52      -7.8463      2.00000
     53      -7.8452      2.00000
     54      -7.8409      2.00000
     55      -7.7461      2.00000
     56      -7.7451      2.00000
     57      -7.7441      2.00000
     58      -7.7430      2.00000
     59      -7.6360      2.00000
     60      -7.6332      2.00000
     61      -7.6321      2.00000
     62      -7.6249      2.00000
     63      -7.3895      2.00000
     64      -7.3845      2.00000
     65      -7.3542      2.00000
     66      -7.3525      2.00000
     67      -7.3520      2.00000
     68      -7.3514      2.00000
     69      -7.3493      2.00000
     70      -7.3462      2.00000
     71      -7.3441      2.00000
     72      -7.3400      2.00000
     73      -6.8631      2.00000
     74      -6.8570      2.00000
     75      -6.8432      2.00000
     76      -6.8401      2.00000
     77      -6.8298      2.00000
     78      -6.7281      2.00000
     79      -6.7235      2.00000
     80      -6.6550      2.00000
     81      -6.6478      2.00000
     82      -6.6356      2.00000
     83      -6.6258      2.00000
     84      -6.5971      2.00000
     85      -6.5897      2.00000
     86      -6.5795      2.00000
     87      -6.5668      2.00000
     88      -6.2588      2.00000
     89      -6.2568      2.00000
     90      -6.0650      2.00000
     91      -6.0616      2.00000
     92      -5.7667      2.00000
     93      -5.7633      2.00000
     94      -5.6382      2.00000
     95      -5.6312      2.00000
     96      -5.6231      2.00000
     97      -5.6197      2.00000
     98      -5.5942      2.00000
     99      -5.5927      2.00000
    100      -5.5480      2.00000
    101      -5.5413      2.00000
    102      -5.5318      2.00000
    103      -5.5284      2.00000
    104      -5.3944      2.00000
    105      -5.2042      2.00000
    106      -5.2000      2.00000
    107      -5.1914      2.00000
    108      -5.1860      2.00000
    109      -5.0421      2.00000
    110      -5.0358      2.00000
    111      -5.0197      2.00000
    112      -4.8682      2.00000
    113      -4.7188      2.00000
    114      -4.6939      2.00000
    115      -4.6382      2.00000
    116      -4.6355      2.00000
    117      -4.6335      2.00000
    118      -4.6329      2.00000
    119      -4.6296      2.00000
    120      -4.6262      2.00000
    121      -4.6243      2.00000
    122      -4.6233      2.00000
    123      -4.2977      2.00000
    124      -4.2972      2.00000
    125      -4.2964      2.00000
    126      -4.2956      2.00000
    127      -4.2635      2.00000
    128      -4.2612      2.00000
    129      -4.2578      2.00000
    130      -4.2552      2.00000
    131      -4.1879      2.00000
    132      -4.1737      2.00000
    133      -3.8555      2.00000
    134      -3.8430      2.00000
    135      -3.8294      2.00000
    136      -3.8280      2.00000
    137      -3.7669      2.00000
    138      -3.6069      2.00000
    139      -3.5926      2.00000
    140      -3.5814      2.00000
    141      -3.5803      2.00000
    142      -3.5749      2.00000
    143      -3.5544      2.00000
    144      -3.3803      2.00000
    145      -3.3092      2.00000
    146      -3.2636      2.00000
    147      -3.2596      2.00000
    148      -3.2567      2.00000
    149      -3.2542      2.00000
    150      -3.2184      2.00000
    151      -3.2036      2.00000
    152      -2.8393      2.00000
    153      -2.8264      2.00000
    154      -2.8239      2.00000
    155      -2.7808      2.00000
    156      -2.7768      2.00000
    157      -2.7600      2.00000
    158      -2.7597      2.00000
    159      -2.7581      2.00000
    160      -2.7577      2.00000
    161      -2.7206      2.00000
    162      -2.7176      2.00000
    163      -2.7167      2.00000
    164      -2.7160      2.00000
    165      -2.7055      2.00000
    166      -2.6251      2.00000
    167      -2.6233      2.00000
    168      -2.6204      2.00000
    169      -2.6198      2.00000
    170      -2.5167      2.00000
    171      -2.5145      2.00000
    172      -2.3643      2.00000
    173      -2.3633      2.00000
    174      -2.2495      2.00000
    175      -2.1496      2.00000
    176      -2.1476      2.00000
    177      -2.1434      2.00000
    178      -2.1416      2.00000
    179      -2.0928      2.00000
    180      -2.0868      2.00000
    181      -2.0607      2.00000
    182      -2.0418      2.00000
    183      -1.9996      2.00000
    184      -1.9987      2.00000
    185      -1.9793      2.00000
    186      -1.9680      2.00000
    187      -1.9658      2.00000
    188      -1.9528      2.00000
    189      -1.9447      2.00000
    190      -1.9350      2.00000
    191      -1.9301      2.00000
    192      -1.9230      2.00000
    193      -1.9214      2.00000
    194      -1.9145      2.00000
    195      -1.9060      2.00000
    196      -1.8995      2.00000
    197      -1.8959      2.00000
    198      -1.8489      2.00000
    199      -1.8451      2.00000
    200      -1.8432      2.00000
    201      -1.8389      2.00000
    202      -1.8343      2.00000
    203      -1.8257      2.00000
    204      -1.7647      2.00000
    205      -1.7591      2.00000
    206      -1.7411      2.00000
    207      -1.7203      2.00000
    208      -1.7071      2.00000
    209      -1.7022      2.00000
    210      -1.6993      2.00000
    211      -1.6866      2.00000
    212      -1.6824      2.00000
    213      -1.6571      2.00000
    214      -1.6515      2.00000
    215      -1.6343      2.00000
    216      -1.6328      2.00000
    217      -1.6140      2.00000
    218      -1.6129      2.00000
    219      -1.5834      2.00000
    220      -1.5824      2.00000
    221      -1.5805      2.00000
    222      -1.5794      2.00000
    223      -1.4248      2.00000
    224      -1.4242      2.00000
    225      -1.3959      2.00000
    226      -1.3923      2.00000
    227      -1.3275      2.00000
    228      -1.3254      2.00000
    229      -1.3252      2.00000
    230      -1.3217      2.00000
    231      -1.1182      2.00000
    232      -1.1178      2.00000
    233      -1.1171      2.00000
    234      -1.1148      2.00000
    235      -1.1036      2.00000
    236      -1.0996      2.00000
    237      -0.9040      2.00000
    238      -0.9029      2.00000
    239      -0.7650      2.00000
    240      -0.7610      2.00000
    241      -0.7577      2.00000
    242      -0.7556      2.00000
    243      -0.7263      2.00000
    244      -0.7212      2.00000
    245      -0.7206      2.00000
    246      -0.7190      2.00000
    247      -0.7075      2.00000
    248      -0.7045      2.00000
    249      -0.6631      2.00000
    250      -0.6612      2.00000
    251      -0.5374      2.00000
    252      -0.5325      2.00000
    253      -0.3249      2.00000
    254      -0.3233      2.00000
    255      -0.3224      2.00000
    256      -0.3212      2.00000
    257      -0.2522      2.00000
    258      -0.2511      2.00000
    259      -0.2492      2.00000
    260      -0.2483      2.00000
    261      -0.1654      2.00000
    262      -0.1648      2.00000
    263      -0.1623      2.00000
    264      -0.1605      2.00000
    265      -0.0826      2.00000
    266      -0.0676      2.00000
    267      -0.0537      2.00000
    268      -0.0518      2.00000
    269       0.1803      2.00000
    270       0.1847      2.00000
    271       0.1911      2.00000
    272       0.1937      2.00000
    273       0.2765      2.00000
    274       0.2881      2.00000
    275       0.3188      2.00000
    276       0.3253      2.00000
    277       0.3319      2.00000
    278       0.3377      2.00000
    279       0.3475      2.00000
    280       0.3536      2.00000
    281       0.3573      2.00000
    282       0.3594      2.00000
    283       0.5629      2.00000
    284       0.5647      2.00000
    285       0.5681      2.00000
    286       0.5709      2.00000
    287       0.8612      2.00000
    288       0.8645      2.00000
    289       0.8931      2.00000
    290       0.8947      2.00000
    291       0.8956      2.00000
    292       0.8977      2.00000
    293       0.9735      2.00000
    294       0.9763      2.00000
    295       0.9777      2.00000
    296       0.9821      2.00000
    297       1.0436      2.00000
    298       1.1271      2.00000
    299       2.8424     -0.00000
    300       2.8450     -0.00000
    301       3.0806     -0.00000
    302       3.0826     -0.00000
    303       3.4174     -0.00000
    304       3.4241     -0.00000
    305       3.4960     -0.00000
    306       3.4979     -0.00000
    307       3.5423     -0.00000
    308       3.5485     -0.00000
    309       3.5514     -0.00000
    310       3.5527     -0.00000
    311       3.7075     -0.00000
    312       3.7077     -0.00000
    313       3.7088     -0.00000
    314       3.7095     -0.00000
    315       3.8788     -0.00000
    316       3.8846     -0.00000
    317       3.8850     -0.00000
    318       3.8855     -0.00000
    319       3.9316     -0.00000
    320       3.9353     -0.00000
    321       3.9395     -0.00000
    322       3.9409     -0.00000
    323       3.9625     -0.00000
    324       3.9627     -0.00000
    325       4.1634     -0.00000
    326       4.1654     -0.00000
    327       4.1701     -0.00000
    328       4.1722     -0.00000
    329       4.4262     -0.00000
    330       4.4280     -0.00000
    331       4.4283     -0.00000
    332       4.4306     -0.00000
    333       4.4904     -0.00000
    334       4.4936     -0.00000
    335       4.5455     -0.00000
    336       4.5471     -0.00000
    337       4.5981     -0.00000
    338       4.6102     -0.00000
    339       4.7448     -0.00000
    340       4.7482     -0.00000
    341       4.7500     -0.00000
    342       4.7512     -0.00000
    343       4.7779     -0.00000
    344       4.7908     -0.00000
    345       4.8066     -0.00000
    346       4.8088     -0.00000
    347       4.8100     -0.00000
    348       4.8120     -0.00000
    349       4.8182     -0.00000
    350       4.8256     -0.00000
    351       5.0722     -0.00000
    352       5.0774     -0.00000
    353       5.0780     -0.00000
    354       5.0809     -0.00000
    355       5.1867     -0.00000
    356       5.1891     -0.00000
    357       5.1922     -0.00000
    358       5.2043     -0.00000
    359       5.2707     -0.00000
    360       5.2727     -0.00000
    361       5.2756     -0.00000
    362       5.2906     -0.00000
    363       5.2987     -0.00000
    364       5.3000     -0.00000
    365       5.3005     -0.00000
    366       5.3009     -0.00000
    367       5.3333     -0.00000
    368       5.3769     -0.00000
    369       5.3884     -0.00000
    370       5.3899     -0.00000
    371       5.4106     -0.00000
    372       5.4187     -0.00000
    373       5.4256     -0.00000
    374       5.4893     -0.00000
    375       5.5568     -0.00000
    376       5.5615     -0.00000
    377       5.5666     -0.00000
    378       5.6002     -0.00000
    379       5.6529     -0.00000
    380       5.6548     -0.00000
    381       5.6577     -0.00000
    382       5.6644     -0.00000
    383       5.6792     -0.00000
    384       5.6820     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.902  26.375  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.375  36.806  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.251   0.000  -0.000   7.925   0.000  -0.000
 -0.000  -0.000   0.000   4.251  -0.000   0.000   7.925  -0.000
  0.000   0.000  -0.000  -0.000   4.251  -0.000  -0.000   7.925
 -0.000  -0.000   7.925   0.000  -0.000  14.785   0.000  -0.000
 -0.000  -0.000   0.000   7.925  -0.000   0.000  14.786  -0.000
  0.000   0.000  -0.000  -0.000   7.925  -0.000  -0.000  14.784
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.003   0.001   0.000  -0.000  -0.000
  0.001   0.002   2.897  -0.003  -0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.003   2.893   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.937  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   20171.98716-28631.22456 19725.24851    59.06807   -18.30372   117.25872
  Hartree 27561.68778-21448.85205 27109.73586    40.07146   -17.98311    79.52505
  E(xc)   -2179.12050 -2172.70938 -2177.51690     0.05964     0.01989     0.10905
  Local  -55260.47463 42856.84951-54373.35389   -97.38298    36.43534  -193.42089
  n-local  2992.34819  3024.04766  2954.34935     0.78833    -0.22202     1.35282
  augment  -396.26607  -405.85257  -385.08328    -0.05899     0.04337    -0.17632
  Kinetic  6859.05135  6479.99536  6887.73246    -2.52845    -0.36124    -5.00044
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       11.5643046    -35.3950402      3.4631244      0.0170723     -0.3714943     -0.3519913
  in kB        5.1295367    -15.7000497      1.5361256      0.0075727     -0.1647824     -0.1561315
  external PRESSURE =      -3.0114625 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.314E-02 0.272E+02 0.156E+01   0.131E-01 -.271E+02 -.159E+01   -.237E-01 -.633E-01 0.734E-01   -.180E-04 0.339E-03 0.693E-04
   -.133E-02 -.168E+02 0.170E+01   0.122E-01 0.168E+02 -.167E+01   -.238E-01 0.719E-01 -.755E-01   -.102E-04 -.425E-03 0.268E-03
   0.365E-01 0.271E+02 0.158E+01   -.189E-01 -.271E+02 -.150E+01   -.284E-01 -.559E-01 -.113E+00   0.202E-04 0.399E-03 -.702E-04
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   0.468E+02 0.141E+03 -.261E+02   -.522E+02 -.146E+03 0.298E+02   0.523E+01 0.500E+01 -.383E+01   0.306E-03 -.106E-02 -.228E-03
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   0.497E+02 0.137E+03 0.310E+02   -.552E+02 -.142E+03 -.345E+02   0.540E+01 0.485E+01 0.367E+01   -.790E-03 -.247E-02 -.332E-03
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   0.494E+02 -.137E+03 -.329E+02   -.549E+02 0.142E+03 0.364E+02   0.540E+01 -.478E+01 -.371E+01   -.169E-03 0.176E-03 0.771E-03
   0.485E+02 -.139E+03 0.277E+02   -.539E+02 0.144E+03 -.313E+02   0.530E+01 -.482E+01 0.378E+01   0.650E-03 0.305E-03 0.106E-02
   0.503E+02 -.134E+03 -.197E+02   -.557E+02 0.139E+03 0.231E+02   0.536E+01 -.487E+01 -.365E+01   -.155E-03 0.226E-02 0.618E-04
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   0.600E+02 -.994E+02 -.113E+02   -.716E+02 0.101E+03 0.941E+00   0.119E+02 -.126E+01 0.965E+01   -.237E-02 0.188E-02 -.803E-02
   0.460E+02 -.842E+02 0.263E+01   -.534E+02 0.845E+02 0.867E+01   0.766E+01 -.234E+00 -.112E+02   -.268E-02 0.310E-02 -.140E-01
   -.113E+02 -.104E+03 -.129E+03   0.118E+02 0.107E+03 0.131E+03   -.563E+00 -.265E+01 -.218E+01   -.210E-02 -.400E-03 -.859E-02
   0.711E+01 -.460E+02 -.121E+03   -.696E+01 0.435E+02 0.123E+03   -.213E+00 0.261E+01 -.214E+01   -.189E-02 0.470E-02 -.800E-02
   0.940E+01 -.944E+02 0.119E+03   -.943E+01 0.971E+02 -.121E+03   0.413E-01 -.277E+01 0.233E+01   -.218E-02 -.416E-02 -.387E-02
   0.275E+02 -.388E+02 0.127E+03   -.279E+02 0.361E+02 -.128E+03   0.423E+00 0.271E+01 0.231E+01   -.228E-02 0.950E-02 -.295E-02
 -----------------------------------------------------------------------------------------------
   0.438E+03 -.126E+01 0.264E+01   0.782E-13 -.782E-13 0.568E-13   -.438E+03 0.135E+01 -.253E+01   0.304E-01 0.881E-02 -.869E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.013176     -0.003571      0.045386
      0.00000     12.39458      3.05075        -0.012352      0.017787     -0.047337
      1.93346     10.46111      5.78509        -0.010161     -0.012650     -0.031945
      1.93346     12.39458      1.68358        -0.011218      0.017395      0.027963
     -0.04076     18.14100      4.47527        -0.050311      0.056506      0.049887
     -0.05055      4.71942      3.00417         0.001422      0.053824     -0.114678
      1.89929     18.12260      5.76996        -0.057322      0.146662     -0.085632
      1.88725      4.73853      1.70768        -0.023001     -0.162515      0.056452
     -0.04715      6.60001      4.41898        -0.003956     -0.048104      0.160544
     -0.04604     16.25982      3.05445         0.004912      0.058455     -0.155759
      1.88225      6.61104      5.77237         0.029607     -0.072269     -0.105665
      1.88172     16.24814      1.69723         0.032462      0.048734      0.105073
      0.00000     14.32804      4.41792        -0.026948      0.044702      0.129163
      0.00000      8.52765      3.05075        -0.025884     -0.028528     -0.138241
      1.93346     14.32804      5.78509        -0.027795     -0.016252     -0.121889
      1.93346      8.52765      1.68358        -0.024749      0.025391      0.113824
      0.00000     10.46111      9.88659        -0.012311     -0.012962      0.036059
      0.00000     12.39458      8.51942        -0.012727      0.012861     -0.032653
      1.93346     10.46111     11.25376        -0.013632     -0.014634     -0.028575
      1.93346     12.39458      7.15225        -0.011960      0.013098      0.028729
     -0.04753     18.13431      9.91937        -0.040158      0.084042      0.070518
     -0.04444      4.71985      8.49283        -0.032279     -0.118256     -0.087867
      1.88592     18.13290     11.23083        -0.041524      0.132774     -0.077706
      1.88831      4.72397      7.17867        -0.038865     -0.125869      0.081540
     -0.04418      6.60924      9.89316         0.001813     -0.072309      0.145886
     -0.04783     16.24561      8.51556         0.009245      0.087439     -0.144059
      1.88869      6.61121     11.24265         0.006794     -0.080003     -0.117223
      1.88824     16.23707      7.17225         0.007187      0.081166      0.106392
      0.00000     14.32804      9.88659        -0.030286     -0.020373      0.147718
      0.00000      8.52765      8.51942        -0.024294      0.011945     -0.129783
      1.93346     14.32804     11.25376        -0.026283     -0.018534     -0.128589
      1.93346      8.52765      7.15225        -0.039929      0.005745      0.116479
      0.00000     10.46111     15.35526        -0.011540     -0.012210      0.044819
      0.00000     12.39458     13.98809        -0.012374      0.016059     -0.037383
      1.93346     10.46111      0.31642        -0.012769     -0.001233     -0.031532
      1.93346     12.39458     12.62092        -0.014543      0.011859      0.039259
     -0.04237     18.13494     15.37778        -0.047512      0.108792      0.080074
     -0.04250      4.71910     13.96340        -0.044343     -0.093153     -0.095676
      1.88941     18.13283      0.28792        -0.042303      0.112965     -0.082470
      1.89015      4.72191     12.64747        -0.037836     -0.127402      0.083621
     -0.04757      6.61231     15.35941         0.011898     -0.085748      0.154605
     -0.04665     16.24466     13.97856         0.001689      0.066413     -0.140687
      1.88772      6.61837      0.29688        -0.001653     -0.086961     -0.104416
      1.88710     16.24252     12.63166         0.003860      0.078150      0.119435
      0.00000     14.32804     15.35526        -0.028089     -0.014511      0.139010
      0.00000      8.52765     13.98809        -0.027679      0.034924     -0.160598
      1.93346     14.32804      0.31642        -0.041813      0.031325     -0.109355
      1.93346      8.52765     12.62092        -0.025717      0.007576      0.133585
      3.86693     10.46111      4.41792        -0.012746      0.001031      0.027151
      3.86693     12.39458      3.05075        -0.012769      0.012453     -0.028306
      5.80039     10.46111      5.78509        -0.013716     -0.011908     -0.034645
      5.80039     12.39458      1.68358        -0.013880      0.018119      0.029430
      3.82524     18.12801      4.44206        -0.069188      0.102494      0.090445
      3.81963      4.73049      3.02687        -0.055734     -0.079831     -0.112209
      5.75114     18.12773      5.76781        -0.062919      0.130709     -0.090149
      5.74728      4.73777      1.70191        -0.048265     -0.084422      0.125461
      3.82053      6.61471      4.43105        -0.000411     -0.077752      0.127586
      3.82238     16.24380      3.03639         0.002166      0.067628     -0.123187
      5.75937      6.61141      5.77115        -0.032049     -0.076015     -0.099567
      5.76197     16.24936      1.69571        -0.030578      0.041548      0.100903
      3.86693     14.32804      4.41792        -0.023901      0.018055      0.113554
      3.86693      8.52765      3.05075        -0.027876      0.016769     -0.130730
      5.80039     14.32804      5.78509        -0.028803     -0.000485     -0.119645
      5.80039      8.52765      1.68358        -0.031286      0.026958      0.120935
      3.86693     10.46111      9.88659        -0.012757     -0.010668      0.031561
      3.86693     12.39458      8.51942        -0.012780      0.011905     -0.030369
      5.80039     10.46111     11.25376        -0.012162     -0.015026     -0.029055
      5.80039     12.39458      7.15225        -0.012501      0.015684      0.033595
      3.81906     18.13543      9.91409        -0.040824      0.091783      0.082665
      3.82391      4.72109      8.49432        -0.047362     -0.108077     -0.099164
      5.75054     18.13156     11.22940        -0.040453      0.128141     -0.076762
      5.75647      4.72249      7.17668        -0.046925     -0.108068      0.102775
      3.82274      6.61085      9.89516        -0.001563     -0.075247      0.134731
      3.82175     16.24265      8.51585        -0.002515      0.086855     -0.137091
      5.75761      6.61126     11.24190        -0.006888     -0.080369     -0.111222
      5.75311     16.24294      7.16792        -0.004718      0.038764      0.134790
      3.86693     14.32804      9.88659        -0.022735     -0.032780      0.160334
      3.86693      8.52765      8.51942        -0.024709      0.003415     -0.130642
      5.80039     14.32804     11.25376        -0.027453     -0.019719     -0.124843
      5.80039      8.52765      7.15225        -0.017419      0.001426      0.120616
      3.86693     10.46111     15.35526        -0.012577     -0.011496      0.044170
      3.86693     12.39458     13.98809        -0.012009      0.013202     -0.034779
      5.80039     10.46111      0.31642        -0.012742     -0.000867     -0.034060
      5.80039     12.39458     12.62092        -0.010999      0.013448      0.040032
      3.82316     18.13435     15.37564        -0.046306      0.112651      0.093056
      3.82611      4.72020     13.96078        -0.051088     -0.091328     -0.097475
      5.75624     18.13304      0.28496        -0.043529      0.111131     -0.079894
      5.75920      4.72055     12.64519        -0.043557     -0.114765      0.094791
      3.81965      6.61362     15.35516        -0.002301     -0.085796      0.162563
      3.82045     16.24335     13.97744        -0.000924      0.064831     -0.130803
      5.75055      6.62029      0.29494        -0.001810     -0.092163     -0.104215
      5.75426     16.24351     12.63116        -0.004886      0.069229      0.128852
      3.86693     14.32804     15.35526        -0.027193      0.000014      0.148424
      3.86693      8.52765     13.98809        -0.028236      0.053551     -0.178305
      5.80039     14.32804      0.31642        -0.010461      0.032235     -0.111517
      5.80039      8.52765     12.62092        -0.023600      0.003809      0.134078
      7.00387     24.98111      8.65900        -0.548123      0.003387      0.277362
     -0.06309      3.12444      3.59012        -0.289048     -0.309497     -0.285936
      1.85792      3.16476      1.05718         0.289882      0.182032     -0.074265
     -0.06874      3.14172      9.13875         0.165971      0.191354     -0.038210
      1.85522      3.15316      6.51879         0.173861      0.146419      0.024382
     -0.06775      3.14592     14.61841         0.155650      0.164548     -0.053155
      1.86109      3.14773     11.99574         0.156469      0.134287      0.046598
      3.79778      3.15851      3.68060         0.174680      0.147014     -0.036054
      5.73334      3.15219      1.07825         0.181695      0.125527     -0.005503
      3.80455      3.14970      9.15280         0.139563      0.144726     -0.068683
      5.73181      3.14396      6.53392         0.162582      0.143475      0.037799
      3.80357      3.15141     14.62501         0.139929      0.140432     -0.071336
      5.73123      3.14363     11.99940         0.150419      0.136595      0.050757
     -0.06993     19.73345      3.87312         0.145721     -0.059633      0.006398
      1.86614     19.69332      6.42636         0.150386     -0.053686     -0.043673
     -0.07050     19.70731      9.26705         0.165625     -0.146649      0.016915
      1.85373     19.70287     11.89119         0.168502     -0.145272     -0.037646
     -0.06600     19.70850     14.72321         0.149956     -0.153864      0.054397
      1.85407     19.70461      0.94446         0.158858     -0.124960     -0.045909
      3.79528     19.69948      3.78619         0.161307     -0.138303      0.050557
      5.71872     19.70812      6.40654         0.167930     -0.124585     -0.027005
      3.80752     19.70574      9.25460         0.136323     -0.133199      0.057466
      5.72147     19.70541     11.88198         0.160393     -0.139031     -0.043190
      3.80294     19.70636     14.71672         0.126649     -0.150924      0.082037
      5.72738     19.70670      0.93636         0.152036     -0.120964     -0.053972
      7.01095      2.59115      3.07588         0.328139      0.380625      0.517230
      1.22862      2.59090      1.53063        -0.158142      0.053618     -0.116470
      7.01391      2.59410      8.65966        -0.099894      0.031249      0.197368
      1.21445      2.58886      6.99295        -0.080800      0.069551     -0.195995
      7.01129      2.59431     14.14854        -0.088083      0.042272      0.207200
      1.20718      2.59053     12.46096        -0.067364      0.076253     -0.213824
      3.14380      2.59784      3.22176        -0.102725      0.055618      0.199759
      5.05402      2.61728      1.52932        -0.134754     -0.001054     -0.191855
      3.14418      2.59131      8.69872        -0.072416      0.062799      0.222188
      5.06484      2.59622      6.99137        -0.074927      0.061833     -0.214254
      3.14280      2.59558     14.16797        -0.070269      0.059925      0.223182
      5.06762      2.59450     12.46069        -0.064516      0.068537     -0.220136
      7.01515     20.27616      4.36549        -0.046087     -0.118986     -0.220295
      1.24319     20.27286      5.94164        -0.020742     -0.180205      0.232901
      7.01941     20.26661      9.74240        -0.086883     -0.047542     -0.196021
      1.21949     20.26949     11.41033        -0.074549     -0.075636      0.207955
      7.01069     20.26192     15.18814        -0.077803     -0.060922     -0.213969
      1.20872     20.26441      0.47019        -0.066324     -0.081961      0.210049
      3.14336     20.26399      4.24440        -0.078454     -0.090968     -0.210884
      5.04264     20.25023      5.95646        -0.089190     -0.068118      0.204186
      3.14389     20.26898      9.69767        -0.071402     -0.074173     -0.225117
      5.06343     20.25902     11.41832        -0.073283     -0.068915      0.214971
      3.14044     20.26243     15.17140        -0.059836     -0.076209     -0.228861
      5.06790     20.26226      0.47667        -0.057460     -0.084690      0.219122
      6.40395     27.08058     10.51222        -0.014450     -0.089062      0.051916
      5.79530     26.19090     11.92507        -0.159599      0.049873      0.195030
      7.53750     26.17841     11.54621         0.111858      0.025445      0.151373
      7.35024     23.53820     11.46157         0.111116     -0.060863      0.143819
      5.62265     23.74228     11.84456        -0.152188     -0.044069      0.169659
      6.10700     22.87861     10.36698        -0.000195      0.081290      0.071522
      6.20239     27.19661      7.10766        -0.053069     -0.105438     -0.109534
      6.91941     26.35261      5.71934         0.140069      0.020900     -0.256019
      5.14723     26.47530      5.87076        -0.212024      0.016948     -0.122736
      4.97173     23.92548      5.79559        -0.213127      0.013220     -0.129032
      6.74494     23.80318      5.65123         0.123521     -0.030724     -0.251114
      5.90381     22.98915      6.99042        -0.034289      0.122452     -0.113190
      0.09738     26.21783      8.64314         0.245945      0.028303     -0.027571
      7.65312     23.64407      8.56639         0.242231     -0.040355     -0.031354
      6.30053     24.97881     10.27947         0.295368      0.042831     -0.715632
      6.05199     25.08915      7.20058         0.220945      0.015533      0.091000
      6.52381     26.16050     11.10680        -0.054050     -0.056966     -0.239809
      6.35254     23.72852     11.02596        -0.068767      0.037309     -0.212523
      6.07930     26.33390      6.42960         0.007505     -0.083499      0.540908
      5.90948     23.89820      6.36258         0.030095      0.015141      0.524561
 -----------------------------------------------------------------------------------
    total drift:                               -0.099878      0.100516      0.016012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -894.4938880046 eV

  energy  without entropy=     -894.5067768986  energy(sigma->0) =     -894.49818430
 
 d Force = 0.1438156E+00[ 0.912E-01, 0.196E+00]  d Energy = 0.1430166E+00 0.799E-03
 d Force =-0.1144678E+03[-0.115E+03,-0.114E+03]  d Ewald  =-0.1144676E+03-0.169E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.143017  1 .order   -0.143816   -0.196471   -0.091160
  (g-gl).g = 0.667E+00      g.g   = 0.604E+00  gl.gl    = 0.107E+01
 g(Force)  = 0.604E+00   g(Stress)= 0.000E+00 ortho     =-0.118E-01
 gamma     =   0.62333
 trial     =   0.32905
 opt step  =   0.64164  (harmonic =   0.61389) maximal distance =0.04045964
 next E    =  -894.536502   (d E  =  -0.18563)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.4472769E-01  (-0.2852815E+01)
 number of electron     596.0000026 magnetization 
 augmentation part       -4.8930057 magnetization 

  free energy =  -0.894449151372E+03  energy without entropy=  -0.894462251574E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.8750298E-01  (-0.1000707E+00)
 number of electron     596.0000028 magnetization 
 augmentation part       -4.9397987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8343
  0.8343

  free energy =  -0.894536654356E+03  energy without entropy=  -0.894549802022E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.4166608E-02  (-0.1974727E-02)
 number of electron     596.0000028 magnetization 
 augmentation part       -4.9358261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4409
  1.1355  1.7463

  free energy =  -0.894532487748E+03  energy without entropy=  -0.894545641636E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.8747648E-03  (-0.1352970E-02)
 number of electron     596.0000028 magnetization 
 augmentation part       -4.9428946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4148
  2.1691  1.0376  1.0376

  free energy =  -0.894531612984E+03  energy without entropy=  -0.894544771554E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.7017300E-03  (-0.5361111E-03)
 number of electron     596.0000028 magnetization 
 augmentation part       -4.9373081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3479
  2.2983  1.1648  1.1648  0.7637

  free energy =  -0.894532314714E+03  energy without entropy=  -0.894545472087E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.6740447E-07  (-0.3363471E-04)
 number of electron     596.0000028 magnetization 
 augmentation part       -4.9345328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2921
  2.3204  1.1507  1.1507  0.9193  0.9193

  free energy =  -0.894532314781E+03  energy without entropy=  -0.894545469907E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.9618401E-05  (-0.5720338E-05)
 number of electron     596.0000028 magnetization 
 augmentation part       -4.9345328 magnetization 

  free energy =  -0.894532305163E+03  energy without entropy=  -0.894545460005E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.3914       2 -87.3903       3 -87.3830       4 -87.3821       5 -87.4148
       6 -87.4068       7 -87.4059       8 -87.3974       9 -87.2542      10 -87.2562
      11 -87.2457      12 -87.2467      13 -87.3822      14 -87.3856      15 -87.3749
      16 -87.3744      17 -87.3817      18 -87.3827      19 -87.3803      20 -87.3813
      21 -87.4109      22 -87.4172      23 -87.4144      24 -87.4176      25 -87.2474
      26 -87.2457      27 -87.2482      28 -87.2435      29 -87.3712      30 -87.3735
      31 -87.3705      32 -87.3734      33 -87.3825      34 -87.3800      35 -87.3807
      36 -87.3806      37 -87.4103      38 -87.4203      39 -87.4170      40 -87.4212
      41 -87.2464      42 -87.2422      43 -87.2435      44 -87.2442      45 -87.3705
      46 -87.3714      47 -87.3741      48 -87.3714      49 -87.3824      50 -87.3820
      51 -87.3840      52 -87.3825      53 -87.4168      54 -87.4114      55 -87.4128
      56 -87.4101      57 -87.2384      58 -87.2401      59 -87.2438      60 -87.2435
      61 -87.3747      62 -87.3743      63 -87.3764      64 -87.3767      65 -87.3821
      66 -87.3821      67 -87.3809      68 -87.3821      69 -87.4173      70 -87.4192
      71 -87.4101      72 -87.4203      73 -87.2444      74 -87.2365      75 -87.2481
      76 -87.2425      77 -87.3673      78 -87.3751      79 -87.3696      80 -87.3742
      81 -87.3830      82 -87.3828      83 -87.3816      84 -87.3801      85 -87.4172
      86 -87.4191      87 -87.4128      88 -87.4228      89 -87.2388      90 -87.2404
      91 -87.2441      92 -87.2413      93 -87.3750      94 -87.3683      95 -87.3732
      96 -87.3728      97 -87.2049      98 -74.3614      99 -74.3262     100 -74.3665
     101 -74.3623     102 -74.3779     103 -74.3669     104 -74.3797     105 -74.3935
     106 -74.3833     107 -74.3732     108 -74.3876     109 -74.3735     110 -74.3602
     111 -74.3292     112 -74.3661     113 -74.3458     114 -74.3675     115 -74.3666
     116 -74.3812     117 -74.3834     118 -74.3834     119 -74.3556     120 -74.3775
     121 -74.3625     122 -38.4853     123 -38.5895     124 -38.5257     125 -38.5563
     126 -38.4981     127 -38.5433     128 -38.5109     129 -38.5921     130 -38.4912
     131 -38.5448     132 -38.4839     133 -38.5380     134 -38.5418     135 -38.5396
     136 -38.5127     137 -38.5335     138 -38.4823     139 -38.5427     140 -38.5038
     141 -38.5208     142 -38.4881     143 -38.5130     144 -38.4716     145 -38.5240
     146 -35.6620     147 -35.6993     148 -35.4387     149 -35.4506     150 -35.6985
     151 -35.7494     152 -35.7726     153 -35.6361     154 -35.7494     155 -35.7615
     156 -35.6197     157 -35.7174     158 -34.4178     159 -34.3798     160 -66.7094
     161 -66.8569     162 -52.8350     163 -52.8827     164 -52.9293     165 -52.9226
 
 
 
 E-fermi :   1.9368     XC(G=0):  -6.8463     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8331      2.00000
      2     -18.8108      2.00000
      3     -18.8000      2.00000
      4     -18.7866      2.00000
      5     -18.7832      2.00000
      6     -18.7738      2.00000
      7     -18.6361      2.00000
      8     -18.6173      2.00000
      9     -18.6153      2.00000
     10     -18.6133      2.00000
     11     -18.6131      2.00000
     12     -18.6091      2.00000
     13     -18.6081      2.00000
     14     -18.6071      2.00000
     15     -18.6060      2.00000
     16     -18.5987      2.00000
     17     -18.5948      2.00000
     18     -18.5909      2.00000
     19     -18.5059      2.00000
     20     -18.5007      2.00000
     21     -18.4961      2.00000
     22     -18.4901      2.00000
     23     -18.4726      2.00000
     24     -18.4616      2.00000
     25     -16.2397      2.00000
     26     -16.0424      2.00000
     27     -11.3815      2.00000
     28     -11.3163      2.00000
     29      -9.9900      2.00000
     30      -9.6583      2.00000
     31      -9.5217      2.00000
     32      -9.5200      2.00000
     33      -9.4755      2.00000
     34      -9.2147      2.00000
     35      -9.2110      2.00000
     36      -9.1231      2.00000
     37      -8.8668      2.00000
     38      -8.7371      2.00000
     39      -8.7351      2.00000
     40      -8.4608      2.00000
     41      -8.2219      2.00000
     42      -8.2196      2.00000
     43      -8.1427      2.00000
     44      -8.1418      2.00000
     45      -8.0135      2.00000
     46      -8.0133      2.00000
     47      -7.9788      2.00000
     48      -7.9776      2.00000
     49      -7.8313      2.00000
     50      -7.8305      2.00000
     51      -7.8294      2.00000
     52      -7.8290      2.00000
     53      -7.7784      2.00000
     54      -7.7761      2.00000
     55      -7.7740      2.00000
     56      -7.7726      2.00000
     57      -7.7687      2.00000
     58      -7.7436      2.00000
     59      -7.7420      2.00000
     60      -7.6273      2.00000
     61      -7.6233      2.00000
     62      -7.6212      2.00000
     63      -7.6192      2.00000
     64      -7.4148      2.00000
     65      -7.4063      2.00000
     66      -7.3169      2.00000
     67      -7.3112      2.00000
     68      -7.3070      2.00000
     69      -7.3037      2.00000
     70      -7.1102      2.00000
     71      -6.9755      2.00000
     72      -6.9684      2.00000
     73      -6.9014      2.00000
     74      -6.8968      2.00000
     75      -6.8946      2.00000
     76      -6.8922      2.00000
     77      -6.8881      2.00000
     78      -6.6713      2.00000
     79      -6.6688      2.00000
     80      -6.5712      2.00000
     81      -6.5664      2.00000
     82      -6.5418      2.00000
     83      -6.5365      2.00000
     84      -6.5045      2.00000
     85      -6.4061      2.00000
     86      -6.4027      2.00000
     87      -6.3272      2.00000
     88      -6.3252      2.00000
     89      -6.3241      2.00000
     90      -6.3236      2.00000
     91      -6.1261      2.00000
     92      -5.8485      2.00000
     93      -5.6753      2.00000
     94      -5.6748      2.00000
     95      -5.6644      2.00000
     96      -5.6606      2.00000
     97      -5.6272      2.00000
     98      -5.6255      2.00000
     99      -5.6231      2.00000
    100      -5.6228      2.00000
    101      -5.5879      2.00000
    102      -5.5838      2.00000
    103      -5.4519      2.00000
    104      -5.3800      2.00000
    105      -5.3781      2.00000
    106      -5.3542      2.00000
    107      -5.0770      2.00000
    108      -5.0334      2.00000
    109      -5.0323      2.00000
    110      -5.0315      2.00000
    111      -5.0297      2.00000
    112      -4.9335      2.00000
    113      -4.9273      2.00000
    114      -4.9158      2.00000
    115      -4.8537      2.00000
    116      -4.8530      2.00000
    117      -4.8516      2.00000
    118      -4.8515      2.00000
    119      -4.7872      2.00000
    120      -4.7269      2.00000
    121      -4.7187      2.00000
    122      -4.7139      2.00000
    123      -4.7113      2.00000
    124      -4.7095      2.00000
    125      -4.6696      2.00000
    126      -4.6670      2.00000
    127      -4.6635      2.00000
    128      -4.6599      2.00000
    129      -4.6208      2.00000
    130      -4.6188      2.00000
    131      -4.6029      2.00000
    132      -4.5923      2.00000
    133      -4.5905      2.00000
    134      -4.4453      2.00000
    135      -4.4356      2.00000
    136      -4.1242      2.00000
    137      -4.1207      2.00000
    138      -4.0004      2.00000
    139      -3.9977      2.00000
    140      -3.8289      2.00000
    141      -3.8286      2.00000
    142      -3.8094      2.00000
    143      -3.7354      2.00000
    144      -3.7317      2.00000
    145      -3.6864      2.00000
    146      -3.4650      2.00000
    147      -3.4633      2.00000
    148      -3.4303      2.00000
    149      -3.3195      2.00000
    150      -3.1002      2.00000
    151      -3.0829      2.00000
    152      -3.0801      2.00000
    153      -3.0359      2.00000
    154      -3.0317      2.00000
    155      -2.8604      2.00000
    156      -2.8377      2.00000
    157      -2.8339      2.00000
    158      -2.7374      2.00000
    159      -2.7277      2.00000
    160      -2.6269      2.00000
    161      -2.6256      2.00000
    162      -2.6225      2.00000
    163      -2.6192      2.00000
    164      -2.5780      2.00000
    165      -2.5769      2.00000
    166      -2.5718      2.00000
    167      -2.5704      2.00000
    168      -2.3743      2.00000
    169      -2.3716      2.00000
    170      -2.3411      2.00000
    171      -2.3383      2.00000
    172      -2.3195      2.00000
    173      -2.2445      2.00000
    174      -2.1981      2.00000
    175      -2.1852      2.00000
    176      -2.1828      2.00000
    177      -2.1666      2.00000
    178      -2.1115      2.00000
    179      -2.1087      2.00000
    180      -2.0398      2.00000
    181      -2.0297      2.00000
    182      -2.0254      2.00000
    183      -2.0198      2.00000
    184      -2.0156      2.00000
    185      -2.0123      2.00000
    186      -1.9439      2.00000
    187      -1.9410      2.00000
    188      -1.9399      2.00000
    189      -1.9373      2.00000
    190      -1.9327      2.00000
    191      -1.8567      2.00000
    192      -1.8540      2.00000
    193      -1.8512      2.00000
    194      -1.8430      2.00000
    195      -1.8162      2.00000
    196      -1.8099      2.00000
    197      -1.8034      2.00000
    198      -1.7833      2.00000
    199      -1.7604      2.00000
    200      -1.7491      2.00000
    201      -1.7422      2.00000
    202      -1.7305      2.00000
    203      -1.7120      2.00000
    204      -1.7087      2.00000
    205      -1.6887      2.00000
    206      -1.6375      2.00000
    207      -1.6330      2.00000
    208      -1.6179      2.00000
    209      -1.6150      2.00000
    210      -1.6138      2.00000
    211      -1.6111      2.00000
    212      -1.5472      2.00000
    213      -1.5454      2.00000
    214      -1.5450      2.00000
    215      -1.5431      2.00000
    216      -1.5369      2.00000
    217      -1.5112      2.00000
    218      -1.5090      2.00000
    219      -1.5033      2.00000
    220      -1.3995      2.00000
    221      -1.1961      2.00000
    222      -1.1903      2.00000
    223      -0.9978      2.00000
    224      -0.9959      2.00000
    225      -0.9915      2.00000
    226      -0.9907      2.00000
    227      -0.9593      2.00000
    228      -0.9245      2.00000
    229      -0.8789      2.00000
    230      -0.8731      2.00000
    231      -0.8725      2.00000
    232      -0.8720      2.00000
    233      -0.8181      2.00000
    234      -0.8173      2.00000
    235      -0.7467      2.00000
    236      -0.7428      2.00000
    237      -0.6996      2.00000
    238      -0.5697      2.00000
    239      -0.5689      2.00000
    240      -0.5564      2.00000
    241      -0.5481      2.00000
    242      -0.5469      2.00000
    243      -0.5460      2.00000
    244      -0.5455      2.00000
    245      -0.5437      2.00000
    246      -0.5428      2.00000
    247      -0.2711      2.00000
    248      -0.2663      2.00000
    249      -0.1622      2.00000
    250      -0.1585      2.00000
    251      -0.1567      2.00000
    252      -0.1546      2.00000
    253      -0.1544      2.00000
    254      -0.1536      2.00000
    255      -0.1458      2.00000
    256      -0.1168      2.00000
    257      -0.1158      2.00000
    258      -0.0792      2.00000
    259      -0.0764      2.00000
    260       0.0322      2.00000
    261       0.1315      2.00000
    262       0.1339      2.00000
    263       0.1346      2.00000
    264       0.1380      2.00000
    265       0.1388      2.00000
    266       0.1424      2.00000
    267       0.1523      2.00000
    268       0.1551      2.00000
    269       0.3916      2.00000
    270       0.3934      2.00000
    271       0.3938      2.00000
    272       0.3962      2.00000
    273       0.4550      2.00000
    274       0.5226      2.00000
    275       0.5268      2.00000
    276       0.5442      2.00000
    277       0.5447      2.00000
    278       0.6121      2.00000
    279       0.6124      2.00000
    280       0.6819      2.00000
    281       0.6831      2.00000
    282       0.7718      2.00000
    283       0.8505      2.00000
    284       0.9025      2.00000
    285       0.9088      2.00000
    286       0.9842      2.00000
    287       0.9882      2.00000
    288       1.0064      2.00000
    289       1.0503      2.00000
    290       1.1922      2.00000
    291       1.2241      2.00001
    292       1.2269      2.00001
    293       1.2275      2.00001
    294       1.2312      2.00001
    295       1.4310      2.00203
    296       1.4806      2.00582
    297       1.7570      2.02256
    298       1.7808      1.96965
    299       2.5634     -0.00009
    300       2.6631     -0.00000
    301       2.6685     -0.00000
    302       2.7371     -0.00000
    303       2.7736     -0.00000
    304       2.7812     -0.00000
    305       2.8421     -0.00000
    306       2.8779     -0.00000
    307       2.8785     -0.00000
    308       3.1294     -0.00000
    309       3.1342     -0.00000
    310       3.3000     -0.00000
    311       3.3541     -0.00000
    312       3.4388     -0.00000
    313       3.4414     -0.00000
    314       3.4639     -0.00000
    315       3.4671     -0.00000
    316       3.6238     -0.00000
    317       3.6249     -0.00000
    318       3.6608     -0.00000
    319       3.6639     -0.00000
    320       3.6656     -0.00000
    321       3.6707     -0.00000
    322       3.7156     -0.00000
    323       3.7169     -0.00000
    324       3.7195     -0.00000
    325       3.7216     -0.00000
    326       3.7966     -0.00000
    327       3.7996     -0.00000
    328       3.8027     -0.00000
    329       3.8046     -0.00000
    330       3.8125     -0.00000
    331       3.8168     -0.00000
    332       3.8219     -0.00000
    333       3.9278     -0.00000
    334       3.9287     -0.00000
    335       3.9736     -0.00000
    336       3.9835     -0.00000
    337       3.9852     -0.00000
    338       3.9859     -0.00000
    339       4.0118     -0.00000
    340       4.0124     -0.00000
    341       4.0742     -0.00000
    342       4.0796     -0.00000
    343       4.1704     -0.00000
    344       4.3074     -0.00000
    345       4.3132     -0.00000
    346       4.3538     -0.00000
    347       4.3662     -0.00000
    348       4.4077     -0.00000
    349       4.4086     -0.00000
    350       4.4153     -0.00000
    351       4.4170     -0.00000
    352       4.4192     -0.00000
    353       4.4262     -0.00000
    354       4.4276     -0.00000
    355       4.6358     -0.00000
    356       4.6434     -0.00000
    357       4.6963     -0.00000
    358       4.7409     -0.00000
    359       4.7433     -0.00000
    360       4.7453     -0.00000
    361       4.7462     -0.00000
    362       4.8114     -0.00000
    363       4.8850     -0.00000
    364       4.8939     -0.00000
    365       4.9200     -0.00000
    366       4.9247     -0.00000
    367       4.9316     -0.00000
    368       5.0071     -0.00000
    369       5.0108     -0.00000
    370       5.1106     -0.00000
    371       5.1134     -0.00000
    372       5.1405     -0.00000
    373       5.1420     -0.00000
    374       5.1857     -0.00000
    375       5.1925     -0.00000
    376       5.2570     -0.00000
    377       5.2634     -0.00000
    378       5.2923     -0.00000
    379       5.3263     -0.00000
    380       5.3746     -0.00000
    381       5.3817     -0.00000
    382       5.3827     -0.00000
    383       5.3881     -0.00000
    384       5.3931     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7829      2.00000
      2     -18.7550      2.00000
      3     -18.7497      2.00000
      4     -18.7441      2.00000
      5     -18.7366      2.00000
      6     -18.7317      2.00000
      7     -18.7296      2.00000
      8     -18.7282      2.00000
      9     -18.7251      2.00000
     10     -18.7186      2.00000
     11     -18.7144      2.00000
     12     -18.7136      2.00000
     13     -18.5406      2.00000
     14     -18.5295      2.00000
     15     -18.5288      2.00000
     16     -18.5213      2.00000
     17     -18.5209      2.00000
     18     -18.5209      2.00000
     19     -18.5165      2.00000
     20     -18.5122      2.00000
     21     -18.5110      2.00000
     22     -18.5007      2.00000
     23     -18.4962      2.00000
     24     -18.4936      2.00000
     25     -16.2397      2.00000
     26     -16.0424      2.00000
     27     -11.3815      2.00000
     28     -11.3163      2.00000
     29      -9.4755      2.00000
     30      -9.4631      2.00000
     31      -9.4628      2.00000
     32      -9.1431      2.00000
     33      -9.1416      2.00000
     34      -9.0212      2.00000
     35      -9.0205      2.00000
     36      -9.0193      2.00000
     37      -9.0191      2.00000
     38      -8.8667      2.00000
     39      -8.7276      2.00000
     40      -8.7263      2.00000
     41      -8.7245      2.00000
     42      -8.7224      2.00000
     43      -8.6312      2.00000
     44      -8.6300      2.00000
     45      -8.2785      2.00000
     46      -8.2778      2.00000
     47      -8.2772      2.00000
     48      -8.2752      2.00000
     49      -8.0120      2.00000
     50      -8.0101      2.00000
     51      -7.8382      2.00000
     52      -7.8365      2.00000
     53      -7.8359      2.00000
     54      -7.8336      2.00000
     55      -7.7370      2.00000
     56      -7.7361      2.00000
     57      -7.7358      2.00000
     58      -7.7351      2.00000
     59      -7.6312      2.00000
     60      -7.6283      2.00000
     61      -7.6268      2.00000
     62      -7.6225      2.00000
     63      -7.3718      2.00000
     64      -7.3703      2.00000
     65      -7.3463      2.00000
     66      -7.3445      2.00000
     67      -7.3433      2.00000
     68      -7.3421      2.00000
     69      -7.3354      2.00000
     70      -7.3323      2.00000
     71      -7.3322      2.00000
     72      -7.3313      2.00000
     73      -6.8963      2.00000
     74      -6.8345      2.00000
     75      -6.8248      2.00000
     76      -6.8174      2.00000
     77      -6.8094      2.00000
     78      -6.7124      2.00000
     79      -6.7105      2.00000
     80      -6.6213      2.00000
     81      -6.6143      2.00000
     82      -6.6072      2.00000
     83      -6.5996      2.00000
     84      -6.5645      2.00000
     85      -6.5572      2.00000
     86      -6.5524      2.00000
     87      -6.5451      2.00000
     88      -6.2462      2.00000
     89      -6.2450      2.00000
     90      -6.0528      2.00000
     91      -6.0509      2.00000
     92      -5.7541      2.00000
     93      -5.7514      2.00000
     94      -5.6174      2.00000
     95      -5.6111      2.00000
     96      -5.6038      2.00000
     97      -5.6012      2.00000
     98      -5.5836      2.00000
     99      -5.5828      2.00000
    100      -5.5278      2.00000
    101      -5.5216      2.00000
    102      -5.5137      2.00000
    103      -5.5104      2.00000
    104      -5.4485      2.00000
    105      -5.1960      2.00000
    106      -5.1916      2.00000
    107      -5.1819      2.00000
    108      -5.1756      2.00000
    109      -5.0767      2.00000
    110      -5.0334      2.00000
    111      -5.0270      2.00000
    112      -4.9187      2.00000
    113      -4.7869      2.00000
    114      -4.7231      2.00000
    115      -4.6303      2.00000
    116      -4.6277      2.00000
    117      -4.6259      2.00000
    118      -4.6255      2.00000
    119      -4.6207      2.00000
    120      -4.6178      2.00000
    121      -4.6146      2.00000
    122      -4.6137      2.00000
    123      -4.2908      2.00000
    124      -4.2904      2.00000
    125      -4.2899      2.00000
    126      -4.2893      2.00000
    127      -4.2570      2.00000
    128      -4.2556      2.00000
    129      -4.2510      2.00000
    130      -4.2488      2.00000
    131      -4.1800      2.00000
    132      -4.1656      2.00000
    133      -3.8429      2.00000
    134      -3.8320      2.00000
    135      -3.8178      2.00000
    136      -3.8157      2.00000
    137      -3.8073      2.00000
    138      -3.5915      2.00000
    139      -3.5803      2.00000
    140      -3.5674      2.00000
    141      -3.5660      2.00000
    142      -3.5607      2.00000
    143      -3.5386      2.00000
    144      -3.4314      2.00000
    145      -3.3202      2.00000
    146      -3.2522      2.00000
    147      -3.2494      2.00000
    148      -3.2465      2.00000
    149      -3.2437      2.00000
    150      -3.2018      2.00000
    151      -3.1869      2.00000
    152      -2.8607      2.00000
    153      -2.8217      2.00000
    154      -2.8156      2.00000
    155      -2.7730      2.00000
    156      -2.7657      2.00000
    157      -2.7531      2.00000
    158      -2.7525      2.00000
    159      -2.7503      2.00000
    160      -2.7496      2.00000
    161      -2.7307      2.00000
    162      -2.7087      2.00000
    163      -2.7084      2.00000
    164      -2.7070      2.00000
    165      -2.7056      2.00000
    166      -2.6163      2.00000
    167      -2.6153      2.00000
    168      -2.6112      2.00000
    169      -2.6100      2.00000
    170      -2.5037      2.00000
    171      -2.5028      2.00000
    172      -2.3575      2.00000
    173      -2.3564      2.00000
    174      -2.2469      2.00000
    175      -2.1438      2.00000
    176      -2.1424      2.00000
    177      -2.1381      2.00000
    178      -2.1361      2.00000
    179      -2.0917      2.00000
    180      -2.0861      2.00000
    181      -2.0526      2.00000
    182      -2.0328      2.00000
    183      -1.9899      2.00000
    184      -1.9698      2.00000
    185      -1.9626      2.00000
    186      -1.9605      2.00000
    187      -1.9472      2.00000
    188      -1.9423      2.00000
    189      -1.9378      2.00000
    190      -1.9267      2.00000
    191      -1.9227      2.00000
    192      -1.9119      2.00000
    193      -1.9102      2.00000
    194      -1.9071      2.00000
    195      -1.8958      2.00000
    196      -1.8888      2.00000
    197      -1.8864      2.00000
    198      -1.8411      2.00000
    199      -1.8335      2.00000
    200      -1.8305      2.00000
    201      -1.8286      2.00000
    202      -1.8222      2.00000
    203      -1.8168      2.00000
    204      -1.7825      2.00000
    205      -1.7527      2.00000
    206      -1.7453      2.00000
    207      -1.7079      2.00000
    208      -1.6948      2.00000
    209      -1.6871      2.00000
    210      -1.6830      2.00000
    211      -1.6694      2.00000
    212      -1.6642      2.00000
    213      -1.6427      2.00000
    214      -1.6369      2.00000
    215      -1.6184      2.00000
    216      -1.6172      2.00000
    217      -1.6049      2.00000
    218      -1.6032      2.00000
    219      -1.5748      2.00000
    220      -1.5738      2.00000
    221      -1.5725      2.00000
    222      -1.5708      2.00000
    223      -1.4122      2.00000
    224      -1.4110      2.00000
    225      -1.3919      2.00000
    226      -1.3886      2.00000
    227      -1.3217      2.00000
    228      -1.3196      2.00000
    229      -1.3193      2.00000
    230      -1.3161      2.00000
    231      -1.1146      2.00000
    232      -1.1139      2.00000
    233      -1.1133      2.00000
    234      -1.1113      2.00000
    235      -1.0926      2.00000
    236      -1.0890      2.00000
    237      -0.9042      2.00000
    238      -0.9029      2.00000
    239      -0.7578      2.00000
    240      -0.7540      2.00000
    241      -0.7511      2.00000
    242      -0.7489      2.00000
    243      -0.7181      2.00000
    244      -0.7135      2.00000
    245      -0.7125      2.00000
    246      -0.7110      2.00000
    247      -0.7007      2.00000
    248      -0.6979      2.00000
    249      -0.6581      2.00000
    250      -0.6564      2.00000
    251      -0.5296      2.00000
    252      -0.5253      2.00000
    253      -0.3180      2.00000
    254      -0.3162      2.00000
    255      -0.3155      2.00000
    256      -0.3144      2.00000
    257      -0.2443      2.00000
    258      -0.2433      2.00000
    259      -0.2420      2.00000
    260      -0.2408      2.00000
    261      -0.1580      2.00000
    262      -0.1568      2.00000
    263      -0.1556      2.00000
    264      -0.1530      2.00000
    265      -0.0813      2.00000
    266      -0.0673      2.00000
    267      -0.0461      2.00000
    268      -0.0439      2.00000
    269       0.1833      2.00000
    270       0.1863      2.00000
    271       0.1932      2.00000
    272       0.1958      2.00000
    273       0.2789      2.00000
    274       0.2899      2.00000
    275       0.3176      2.00000
    276       0.3258      2.00000
    277       0.3314      2.00000
    278       0.3389      2.00000
    279       0.3523      2.00000
    280       0.3565      2.00000
    281       0.3623      2.00000
    282       0.3635      2.00000
    283       0.5669      2.00000
    284       0.5685      2.00000
    285       0.5736      2.00000
    286       0.5771      2.00000
    287       0.8731      2.00000
    288       0.8772      2.00000
    289       0.8961      2.00000
    290       0.8980      2.00000
    291       0.8994      2.00000
    292       0.9007      2.00000
    293       0.9736      2.00000
    294       0.9761      2.00000
    295       0.9793      2.00000
    296       0.9836      2.00000
    297       1.0073      2.00000
    298       1.1936      2.00000
    299       2.8504     -0.00000
    300       2.8508     -0.00000
    301       3.0858     -0.00000
    302       3.0874     -0.00000
    303       3.4303     -0.00000
    304       3.4368     -0.00000
    305       3.4965     -0.00000
    306       3.5017     -0.00000
    307       3.5536     -0.00000
    308       3.5591     -0.00000
    309       3.5617     -0.00000
    310       3.5625     -0.00000
    311       3.7146     -0.00000
    312       3.7148     -0.00000
    313       3.7154     -0.00000
    314       3.7163     -0.00000
    315       3.8895     -0.00000
    316       3.8954     -0.00000
    317       3.8958     -0.00000
    318       3.8965     -0.00000
    319       3.9423     -0.00000
    320       3.9469     -0.00000
    321       3.9500     -0.00000
    322       3.9512     -0.00000
    323       3.9663     -0.00000
    324       3.9666     -0.00000
    325       4.1696     -0.00000
    326       4.1725     -0.00000
    327       4.1760     -0.00000
    328       4.1782     -0.00000
    329       4.4344     -0.00000
    330       4.4352     -0.00000
    331       4.4361     -0.00000
    332       4.4375     -0.00000
    333       4.4961     -0.00000
    334       4.4986     -0.00000
    335       4.5536     -0.00000
    336       4.5549     -0.00000
    337       4.6094     -0.00000
    338       4.6196     -0.00000
    339       4.7527     -0.00000
    340       4.7557     -0.00000
    341       4.7579     -0.00000
    342       4.7585     -0.00000
    343       4.7757     -0.00000
    344       4.7923     -0.00000
    345       4.8142     -0.00000
    346       4.8158     -0.00000
    347       4.8164     -0.00000
    348       4.8188     -0.00000
    349       4.8381     -0.00000
    350       4.8471     -0.00000
    351       5.0844     -0.00000
    352       5.0895     -0.00000
    353       5.0904     -0.00000
    354       5.0925     -0.00000
    355       5.1820     -0.00000
    356       5.1854     -0.00000
    357       5.1893     -0.00000
    358       5.2054     -0.00000
    359       5.2565     -0.00000
    360       5.2740     -0.00000
    361       5.2773     -0.00000
    362       5.2991     -0.00000
    363       5.3055     -0.00000
    364       5.3069     -0.00000
    365       5.3072     -0.00000
    366       5.3075     -0.00000
    367       5.3279     -0.00000
    368       5.3848     -0.00000
    369       5.3941     -0.00000
    370       5.3953     -0.00000
    371       5.4145     -0.00000
    372       5.4303     -0.00000
    373       5.4355     -0.00000
    374       5.4844     -0.00000
    375       5.5516     -0.00000
    376       5.5665     -0.00000
    377       5.5710     -0.00000
    378       5.5922     -0.00000
    379       5.6609     -0.00000
    380       5.6631     -0.00000
    381       5.6675     -0.00000
    382       5.6731     -0.00000
    383       5.6847     -0.00000
    384       5.6879     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.901  26.373  -0.000  -0.000   0.000  -0.000   0.000   0.000
 26.373  36.804  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.251   0.000  -0.000   7.925   0.000  -0.000
 -0.000  -0.000   0.000   4.251  -0.000   0.000   7.925  -0.000
  0.000   0.000  -0.000  -0.000   4.251  -0.000  -0.000   7.925
 -0.000  -0.000   7.925   0.000  -0.000  14.785   0.000  -0.000
  0.000   0.000   0.000   7.925  -0.000   0.000  14.785  -0.000
  0.000   0.000  -0.000  -0.000   7.925  -0.000  -0.000  14.784
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.003   0.001   0.000  -0.000  -0.000
  0.001   0.002   2.897  -0.003  -0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.003   2.893   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.937  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   20281.56372-28781.85570 19875.89730    61.55616   -21.88679   117.48844
  Hartree 27674.31867-21589.70850 27252.62249    40.46557   -18.38104    79.07093
  E(xc)   -2179.06362 -2172.48743 -2177.42455     0.06480     0.03113     0.10464
  Local  -55483.49424 43148.96989-54669.35114   -99.73018    39.68605  -193.20708
  n-local  2994.52026  3023.57818  2955.98884     0.78040    -0.36655     1.43607
  augment  -396.38156  -406.06117  -385.22879    -0.07748     0.06582    -0.17952
  Kinetic  6857.49889  6479.26815  6888.52890    -2.80213    -0.46647    -4.92636
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       11.3131329    -35.9455741      3.3840562      0.2571470     -1.3178452     -0.2128747
  in kB        5.0181254    -15.9442481      1.5010536      0.1140618     -0.5845518     -0.0944240
  external PRESSURE =      -3.1416897 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.421E-02 0.272E+02 0.155E+01   0.143E-01 -.271E+02 -.159E+01   -.242E-01 -.637E-01 0.750E-01   -.111E-04 -.141E-04 0.310E-03
   -.272E-02 -.168E+02 0.170E+01   0.135E-01 0.167E+02 -.166E+01   -.243E-01 0.717E-01 -.769E-01   -.695E-05 -.417E-04 0.305E-03
   0.372E-01 0.272E+02 0.157E+01   -.192E-01 -.271E+02 -.149E+01   -.292E-01 -.553E-01 -.114E+00   0.390E-04 0.430E-04 -.338E-04
   0.393E-01 -.172E+02 0.674E+00   -.230E-01 0.171E+02 -.759E+00   -.285E-01 0.614E-01 0.111E+00   0.303E-04 0.269E-03 0.359E-03
   -.375E+01 -.111E+03 0.150E+02   0.316E+01 0.110E+03 -.110E+02   0.543E+00 0.989E+00 -.398E+01   -.593E-04 -.277E-02 -.695E-03
   -.216E+01 0.125E+03 0.464E+01   0.163E+01 -.124E+03 -.865E+01   0.503E+00 -.985E+00 0.397E+01   -.512E-04 0.245E-02 -.267E-03
   -.403E+01 -.106E+03 0.173E+02   0.329E+01 0.105E+03 -.210E+02   0.658E+00 0.119E+01 0.374E+01   0.682E-03 -.275E-02 0.229E-03
   -.410E+01 0.128E+03 -.584E+00   0.334E+01 -.127E+03 0.434E+01   0.738E+00 -.115E+01 -.377E+01   0.476E-03 0.358E-02 -.137E-02
   0.116E+00 0.119E+03 -.312E+00   -.162E+00 -.119E+03 -.814E-01   0.509E-01 0.501E+00 0.514E+00   -.192E-04 0.188E-02 -.639E-04
   0.156E+00 -.111E+03 0.988E+01   -.178E+00 0.112E+03 -.949E+01   0.284E-01 -.459E+00 -.507E+00   -.251E-04 -.117E-02 -.755E-03
   0.620E+00 0.116E+03 0.742E+01   -.610E+00 -.116E+03 -.698E+01   0.114E-01 0.541E+00 -.506E+00   0.252E-03 0.142E-02 0.472E-03
   0.716E+00 -.112E+03 -.116E+01   -.700E+00 0.113E+03 0.741E+00   0.103E-01 -.567E+00 0.499E+00   0.211E-03 -.444E-03 -.126E-02
   -.337E+00 -.593E+02 0.415E+01   0.339E+00 0.592E+02 -.402E+01   -.305E-01 0.978E-01 -.700E-02   -.329E-04 -.442E-03 -.119E-03
   -.320E+00 0.709E+02 0.129E+01   0.324E+00 -.708E+02 -.142E+01   -.316E-01 -.926E-01 -.525E-02   -.267E-04 0.460E-03 0.850E-04
   -.281E+00 -.576E+02 0.362E+01   0.276E+00 0.575E+02 -.368E+01   -.242E-01 0.653E-01 -.536E-01   0.395E-04 -.572E-03 0.220E-03
   -.285E+00 0.713E+02 0.659E+00   0.287E+00 -.712E+02 -.608E+00   -.283E-01 -.546E-01 0.537E-01   0.518E-04 -.122E-03 -.540E-04
   -.524E-02 0.272E+02 -.671E+00   0.169E-01 -.271E+02 0.609E+00   -.250E-01 -.551E-01 0.957E-01   0.514E-06 -.815E-04 -.474E-03
   -.723E-02 -.145E+02 0.348E+00   0.170E-01 0.144E+02 -.279E+00   -.238E-01 0.594E-01 -.979E-01   -.152E-04 0.223E-03 -.291E-03
   0.572E-03 0.272E+02 -.120E+01   0.645E-02 -.271E+02 0.127E+01   -.218E-01 -.536E-01 -.102E+00   0.190E-04 -.248E-03 -.427E-03
   0.133E-01 -.147E+02 0.124E+01   -.274E-02 0.147E+02 -.131E+01   -.236E-01 0.502E-01 0.104E+00   0.226E-04 -.922E-04 -.329E-04
   -.427E+01 -.973E+02 -.100E+02   0.368E+01 0.965E+02 0.138E+02   0.563E+00 0.954E+00 -.372E+01   0.187E-03 -.551E-02 0.197E-03
   -.315E+01 0.114E+03 0.438E+01   0.257E+01 -.113E+03 -.817E+01   0.549E+00 -.109E+01 0.377E+01   0.187E-03 0.179E-02 0.125E-02
   -.407E+01 -.105E+03 -.634E+01   0.338E+01 0.104E+03 0.261E+01   0.637E+00 0.108E+01 0.372E+01   0.397E-03 -.567E-02 0.974E-03
   -.328E+01 0.117E+03 0.294E+00   0.260E+01 -.116E+03 0.343E+01   0.633E+00 -.108E+01 -.371E+01   0.477E-03 0.196E-02 0.441E-03
   0.488E-01 0.114E+03 -.557E+01   -.778E-01 -.114E+03 0.513E+01   0.335E-01 0.524E+00 0.540E+00   -.558E-05 0.439E-03 0.565E-03
   -.113E+00 -.990E+02 0.478E+01   0.918E-01 0.996E+02 -.431E+01   0.344E-01 -.488E+00 -.578E+00   -.866E-04 -.127E-02 0.878E-03
   0.238E+00 0.115E+03 0.692E+00   -.244E+00 -.116E+03 -.260E+00   0.954E-02 0.508E+00 -.515E+00   0.793E-04 -.755E-04 0.747E-03
   0.383E+00 -.999E+02 0.158E+00   -.345E+00 0.100E+03 -.620E+00   -.292E-01 -.579E+00 0.540E+00   0.133E-03 -.126E-02 0.398E-03
   -.398E+00 -.556E+02 -.145E+01   0.394E+00 0.556E+02 0.152E+01   -.271E-01 0.163E-01 0.602E-01   -.250E-04 0.377E-03 0.169E-03
   -.319E+00 0.688E+02 0.226E+00   0.324E+00 -.687E+02 -.321E+00   -.312E-01 -.561E-01 -.239E-01   -.139E-04 0.126E-03 0.260E-04
   -.321E+00 -.569E+02 -.292E+01   0.326E+00 0.568E+02 0.285E+01   -.328E-01 0.342E-01 -.469E-01   -.199E-05 0.969E-03 0.208E-03
   -.325E+00 0.692E+02 0.135E+01   0.308E+00 -.691E+02 -.128E+01   -.228E-01 -.596E-01 0.337E-01   0.693E-04 0.452E-03 -.900E-04
   -.503E-02 0.271E+02 -.103E+01   0.168E-01 -.270E+02 0.963E+00   -.246E-01 -.636E-01 0.110E+00   -.104E-05 -.468E-03 0.228E-03
   -.848E-02 -.163E+02 -.188E+01   0.181E-01 0.163E+02 0.195E+01   -.231E-01 0.511E-01 -.103E+00   0.110E-05 0.908E-03 -.740E-04
   0.981E-02 0.270E+02 -.178E+00   -.173E-02 -.270E+02 0.258E+00   -.220E-01 -.369E-01 -.111E+00   0.182E-04 -.360E-03 0.345E-03
   -.427E-02 -.156E+02 -.211E+01   0.806E-02 0.156E+02 0.204E+01   -.193E-01 0.538E-01 0.111E+00   0.176E-04 0.887E-03 -.217E-03
   -.272E+01 -.122E+03 -.134E+02   0.212E+01 0.121E+03 0.171E+02   0.559E+00 0.103E+01 -.370E+01   0.263E-03 -.441E-02 -.201E-03
   -.266E+01 0.126E+03 -.279E+01   0.206E+01 -.125E+03 -.955E+00   0.554E+00 -.985E+00 0.370E+01   0.222E-03 0.297E-02 0.328E-03
   -.313E+01 -.125E+03 0.196E+01   0.244E+01 0.124E+03 -.568E+01   0.643E+00 0.105E+01 0.370E+01   0.401E-03 -.333E-02 -.325E-03
   -.306E+01 0.123E+03 -.118E+02   0.242E+01 -.122E+03 0.156E+02   0.604E+00 -.106E+01 -.373E+01   0.288E-03 0.313E-02 0.136E-03
   0.278E+00 0.120E+03 -.591E+01   -.286E+00 -.121E+03 0.544E+01   0.219E-01 0.472E+00 0.578E+00   0.277E-05 -.140E-03 -.666E-03
   0.125E+00 -.108E+03 -.295E+01   -.138E+00 0.109E+03 0.341E+01   0.180E-01 -.560E+00 -.559E+00   -.106E-04 -.137E-03 0.189E-03
   0.188E+00 0.120E+03 0.382E+01   -.193E+00 -.121E+03 -.333E+01   0.185E-02 0.576E+00 -.557E+00   0.120E-03 0.441E-03 -.793E-03
   0.138E+00 -.105E+03 -.109E+02   -.144E+00 0.106E+03 0.105E+02   0.118E-01 -.516E+00 0.526E+00   0.511E-04 -.439E-03 0.351E-03
   -.348E+00 -.614E+02 -.241E+01   0.344E+00 0.614E+02 0.249E+01   -.253E-01 0.518E-01 0.438E-01   -.821E-05 0.135E-02 -.344E-03
   -.347E+00 0.706E+02 -.170E+01   0.341E+00 -.705E+02 0.163E+01   -.230E-01 0.395E-02 -.785E-01   -.170E-05 -.114E-02 0.109E-03
   -.304E+00 -.623E+02 -.786E+00   0.290E+00 0.623E+02 0.697E+00   -.273E-01 0.112E+00 -.153E-01   0.484E-04 0.102E-02 -.197E-03
   -.273E+00 0.701E+02 -.190E+01   0.284E+00 -.701E+02 0.198E+01   -.383E-01 -.618E-01 0.393E-01   0.621E-05 -.110E-02 -.657E-04
   0.497E-02 0.271E+02 0.151E+01   0.441E-02 -.270E+02 -.159E+01   -.232E-01 -.468E-01 0.102E+00   0.591E-05 -.317E-04 0.285E-03
   0.633E-02 -.167E+02 0.173E+01   0.377E-02 0.167E+02 -.166E+01   -.238E-01 0.597E-01 -.102E+00   0.441E-05 -.477E-04 0.327E-03
   -.331E-01 0.271E+02 0.157E+01   0.373E-01 -.271E+02 -.149E+01   -.189E-01 -.556E-01 -.110E+00   -.440E-04 0.559E-04 -.303E-04
   -.367E-01 -.172E+02 0.674E+00   0.411E-01 0.171E+02 -.758E+00   -.192E-01 0.616E-01 0.110E+00   -.360E-04 0.260E-03 0.359E-03
   -.141E+01 -.112E+03 0.105E+02   0.785E+00 0.111E+03 -.679E+01   0.583E+00 0.105E+01 -.364E+01   0.327E-03 -.179E-02 -.123E-02
   -.189E+01 0.126E+03 0.103E+02   0.124E+01 -.125E+03 -.140E+02   0.593E+00 -.102E+01 0.361E+01   0.380E-03 0.160E-02 0.683E-03
   -.150E+01 -.103E+03 0.171E+02   0.986E+00 0.102E+03 -.209E+02   0.473E+00 0.115E+01 0.374E+01   -.290E-03 -.115E-02 0.978E-03
   -.727E+00 0.127E+03 0.916E+00   0.207E+00 -.126E+03 0.287E+01   0.506E+00 -.101E+01 -.372E+01   -.364E-03 0.221E-02 -.189E-02
   0.300E+00 0.117E+03 -.638E+00   -.313E+00 -.118E+03 0.144E+00   0.118E-01 0.574E+00 0.577E+00   -.268E-04 0.135E-02 -.104E-03
   0.385E+00 -.110E+03 0.101E+02   -.397E+00 0.110E+03 -.966E+01   0.138E-01 -.577E+00 -.553E+00   -.217E-04 -.686E-03 -.770E-03
   -.965E-03 0.116E+03 0.738E+01   -.388E-02 -.116E+03 -.697E+01   -.120E-01 0.525E+00 -.480E+00   -.260E-03 0.140E-02 0.492E-03
   -.238E+00 -.112E+03 -.113E+01   0.201E+00 0.113E+03 0.697E+00   0.192E-01 -.573E+00 0.506E+00   -.248E-03 -.444E-03 -.128E-02
   -.254E+00 -.593E+02 0.385E+01   0.261E+00 0.592E+02 -.378E+01   -.331E-01 0.824E-01 0.390E-01   0.351E-07 -.395E-03 -.877E-04
   -.307E+00 0.708E+02 0.161E+01   0.303E+00 -.707E+02 -.166E+01   -.266E-01 -.348E-01 -.663E-01   -.104E-04 0.356E-03 0.912E-04
   -.352E+00 -.575E+02 0.353E+01   0.349E+00 0.574E+02 -.361E+01   -.284E-01 0.880E-01 -.295E-01   -.794E-04 -.538E-03 0.293E-03
   -.372E+00 0.713E+02 0.630E+00   0.364E+00 -.712E+02 -.575E+00   -.256E-01 -.614E-01 0.557E-01   -.878E-04 -.128E-03 -.714E-04
   0.950E-02 0.272E+02 -.675E+00   0.755E-03 -.271E+02 0.610E+00   -.240E-01 -.614E-01 0.942E-01   -.414E-05 -.113E-03 -.505E-03
   0.914E-02 -.145E+02 0.344E+00   0.924E-03 0.144E+02 -.271E+00   -.237E-01 0.594E-01 -.100E+00   0.122E-04 0.203E-03 -.290E-03
   0.261E-02 0.272E+02 -.120E+01   0.105E-01 -.271E+02 0.127E+01   -.264E-01 -.572E-01 -.101E+00   -.244E-04 -.237E-03 -.436E-03
   -.106E-01 -.147E+02 0.124E+01   0.216E-01 0.147E+02 -.132E+01   -.245E-01 0.537E-01 0.103E+00   -.279E-04 -.546E-04 -.529E-04
   0.536E+00 -.998E+02 -.107E+02   -.112E+01 0.990E+02 0.144E+02   0.551E+00 0.990E+00 -.368E+01   0.206E-03 -.476E-02 -.984E-04
   -.116E+01 0.115E+03 0.558E+01   0.562E+00 -.114E+03 -.927E+01   0.559E+00 -.986E+00 0.365E+01   0.198E-03 0.181E-02 0.113E-02
   -.172E+01 -.101E+03 -.756E+01   0.108E+01 0.100E+03 0.382E+01   0.591E+00 0.107E+01 0.372E+01   -.103E-03 -.572E-02 0.101E-02
   -.231E+01 0.115E+03 0.174E+01   0.169E+01 -.114E+03 0.203E+01   0.571E+00 -.106E+01 -.374E+01   -.200E-03 0.149E-02 0.174E-03
   0.399E+00 0.114E+03 -.560E+01   -.416E+00 -.114E+03 0.514E+01   0.195E-01 0.539E+00 0.548E+00   -.452E-04 0.323E-03 0.527E-03
   0.599E+00 -.992E+02 0.456E+01   -.624E+00 0.997E+02 -.410E+01   0.248E-01 -.492E+00 -.549E+00   0.589E-04 -.102E-02 0.808E-03
   0.304E+00 0.115E+03 0.579E+00   -.305E+00 -.116E+03 -.157E+00   -.405E-02 0.507E+00 -.501E+00   -.998E-04 -.564E-04 0.770E-03
   0.227E+00 -.993E+02 0.360E+00   -.258E+00 0.999E+02 -.827E+00   0.387E-01 -.637E+00 0.563E+00   -.163E-03 -.122E-02 0.407E-03
   -.230E+00 -.556E+02 -.154E+01   0.232E+00 0.556E+02 0.160E+01   -.277E-01 -.214E-01 0.887E-01   -.506E-05 0.379E-03 0.178E-03
   -.262E+00 0.688E+02 0.257E+00   0.267E+00 -.687E+02 -.325E+00   -.310E-01 -.509E-01 -.490E-01   -.246E-04 0.744E-04 0.870E-05
   -.306E+00 -.567E+02 -.297E+01   0.300E+00 0.567E+02 0.289E+01   -.239E-01 0.380E-01 -.391E-01   -.360E-04 0.974E-03 0.214E-03
   -.307E+00 0.691E+02 0.136E+01   0.315E+00 -.691E+02 -.128E+01   -.288E-01 -.602E-01 0.356E-01   -.103E-03 0.457E-03 -.102E-03
   0.886E-02 0.270E+02 -.103E+01   0.126E-02 -.270E+02 0.959E+00   -.235E-01 -.625E-01 0.109E+00   -.573E-05 -.453E-03 0.218E-03
   0.117E-01 -.163E+02 -.188E+01   0.315E-03 0.163E+02 0.194E+01   -.250E-01 0.658E-01 -.947E-01   -.105E-04 0.923E-03 -.478E-04
   -.104E-01 0.270E+02 -.184E+00   0.218E-01 -.269E+02 0.262E+00   -.250E-01 -.393E-01 -.109E+00   -.221E-04 -.370E-03 0.365E-03
   0.587E-02 -.156E+02 -.212E+01   0.103E-01 0.156E+02 0.205E+01   -.281E-01 0.501E-01 0.113E+00   -.198E-04 0.893E-03 -.222E-03
   -.147E+01 -.123E+03 -.134E+02   0.896E+00 0.122E+03 0.171E+02   0.538E+00 0.103E+01 -.365E+01   0.238E-03 -.380E-02 -.351E-03
   -.195E+01 0.126E+03 -.191E+01   0.134E+01 -.126E+03 -.178E+01   0.555E+00 -.952E+00 0.365E+01   0.288E-03 0.312E-02 0.231E-03
   -.280E+01 -.124E+03 0.157E+01   0.218E+01 0.124E+03 -.528E+01   0.590E+00 0.102E+01 0.370E+01   -.164E-03 -.340E-02 -.302E-03
   -.243E+01 0.122E+03 -.117E+02   0.180E+01 -.121E+03 0.154E+02   0.593E+00 -.105E+01 -.375E+01   -.766E-04 0.332E-02 0.264E-03
   0.431E+00 0.120E+03 -.592E+01   -.418E+00 -.121E+03 0.545E+01   -.429E-02 0.474E+00 0.573E+00   -.222E-04 -.330E-03 -.564E-03
   0.470E+00 -.108E+03 -.289E+01   -.482E+00 0.109E+03 0.335E+01   0.140E-01 -.561E+00 -.541E+00   -.541E-05 -.223E-04 0.195E-03
   0.246E+00 0.120E+03 0.373E+01   -.283E+00 -.121E+03 -.325E+01   0.388E-01 0.557E+00 -.531E+00   -.174E-03 0.393E-03 -.742E-03
   0.312E+00 -.105E+03 -.112E+02   -.331E+00 0.105E+03 0.107E+02   0.226E-01 -.550E+00 0.555E+00   -.840E-04 -.461E-03 0.354E-03
   -.284E+00 -.614E+02 -.243E+01   0.282E+00 0.614E+02 0.249E+01   -.270E-01 0.486E-01 0.736E-01   -.214E-04 0.137E-02 -.311E-03
   -.320E+00 0.704E+02 -.163E+01   0.309E+00 -.704E+02 0.157E+01   -.214E-01 0.513E-01 -.109E+00   -.429E-04 -.111E-02 0.866E-04
   -.291E+00 -.623E+02 -.799E+00   0.312E+00 0.622E+02 0.713E+00   -.352E-01 0.100E+00 -.214E-01   -.931E-04 0.102E-02 -.181E-03
   -.287E+00 0.701E+02 -.191E+01   0.293E+00 -.700E+02 0.199E+01   -.319E-01 -.682E-01 0.399E-01   -.345E-04 -.111E-02 -.799E-04
   -.943E+02 -.685E+02 0.574E+01   0.973E+02 0.682E+02 -.641E+01   -.364E+01 0.255E+00 0.134E+01   -.536E-03 0.369E-02 -.169E-01
   -.290E+02 0.501E+03 -.646E+02   0.535E+02 -.508E+03 0.947E+02   -.245E+02 0.700E+01 -.303E+02   -.222E-02 -.178E-02 0.885E-02
   -.302E+02 0.508E+03 0.854E+02   0.545E+02 -.512E+03 -.116E+03   -.240E+02 0.435E+01 0.307E+02   0.281E-02 0.808E-02 -.136E-01
   -.316E+02 0.464E+03 -.832E+02   0.562E+02 -.469E+03 0.114E+03   -.246E+02 0.555E+01 -.306E+02   0.714E-02 0.105E-01 0.141E-01
   -.280E+02 0.474E+03 0.962E+02   0.524E+02 -.479E+03 -.127E+03   -.242E+02 0.478E+01 0.307E+02   0.604E-02 0.488E-02 -.118E-01
   -.283E+02 0.503E+03 -.954E+02   0.530E+02 -.509E+03 0.126E+03   -.247E+02 0.546E+01 -.304E+02   0.889E-02 0.205E-01 0.145E-01
   -.296E+02 0.484E+03 0.575E+02   0.545E+02 -.489E+03 -.876E+02   -.248E+02 0.516E+01 0.302E+02   0.653E-02 0.142E-01 -.136E-01
   -.259E+02 0.496E+03 -.588E+02   0.507E+02 -.501E+03 0.887E+02   -.249E+02 0.514E+01 -.301E+02   0.109E-01 0.151E-01 0.180E-01
   -.264E+02 0.511E+03 0.857E+02   0.526E+02 -.517E+03 -.115E+03   -.261E+02 0.605E+01 0.292E+02   0.542E-02 0.129E-01 -.143E-01
   -.237E+02 0.468E+03 -.817E+02   0.487E+02 -.473E+03 0.111E+03   -.251E+02 0.520E+01 -.299E+02   0.967E-02 0.142E-01 0.149E-01
   -.277E+02 0.469E+03 0.973E+02   0.531E+02 -.474E+03 -.127E+03   -.253E+02 0.555E+01 0.297E+02   0.547E-02 0.596E-02 -.122E-01
   -.267E+02 0.504E+03 -.943E+02   0.515E+02 -.509E+03 0.124E+03   -.249E+02 0.527E+01 -.301E+02   0.105E-01 0.217E-01 0.146E-01
   -.265E+02 0.480E+03 0.559E+02   0.516E+02 -.485E+03 -.857E+02   -.251E+02 0.553E+01 0.300E+02   0.572E-02 0.155E-01 -.133E-01
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   0.483E+02 0.128E+03 0.283E+02   -.535E+02 -.133E+03 -.318E+02   0.528E+01 0.471E+01 0.374E+01   -.661E-03 -.217E-02 -.400E-03
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   0.484E+02 -.140E+03 0.275E+02   -.537E+02 0.144E+03 -.310E+02   0.526E+01 -.482E+01 0.371E+01   -.678E-03 0.110E-02 0.244E-03
   0.497E+02 -.134E+03 -.191E+02   -.548E+02 0.139E+03 0.223E+02   0.521E+01 -.478E+01 -.350E+01   -.781E-03 0.294E-02 0.316E-03
   0.531E+02 -.125E+03 0.332E+02   -.585E+02 0.129E+03 -.364E+02   0.547E+01 -.462E+01 0.347E+01   -.316E-03 0.271E-02 0.152E-03
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   0.435E+02 -.845E+02 0.123E+01   -.504E+02 0.848E+02 0.101E+02   0.723E+01 -.219E+00 -.109E+02   -.110E-02 0.310E-02 -.212E-01
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   0.280E+02 -.373E+02 0.126E+03   -.284E+02 0.344E+02 -.128E+03   0.515E+00 0.265E+01 0.237E+01   -.359E-02 0.128E-01 -.423E-02
 -----------------------------------------------------------------------------------------------
   0.441E+03 -.938E+00 0.166E+01   0.679E-12 0.263E-12 0.284E-12   -.441E+03 0.102E+01 -.156E+01   0.125E+00 -.195E-01 -.897E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.013061     -0.002217      0.042515
      0.00000     12.39458      3.05075        -0.012383      0.016641     -0.044000
      1.93346     10.46111      5.78509        -0.010047     -0.011849     -0.030273
      1.93346     12.39458      1.68358        -0.011046      0.016995      0.026105
     -0.04360     18.13503      4.47631        -0.046577      0.115001     -0.006642
     -0.05187      4.72615      3.00247        -0.028702     -0.078554     -0.036072
      1.89793     18.11547      5.76827        -0.080455      0.290659     -0.006332
      1.88519      4.74491      1.70939        -0.022330     -0.276768     -0.016334
     -0.04892      6.60163      4.42235         0.005823     -0.044485      0.120109
     -0.04746     16.25789      3.05163         0.007307      0.054707     -0.121867
      1.88159      6.61060      5.77076         0.022935     -0.034263     -0.071329
      1.88111     16.24775      1.69868         0.028036      0.022933      0.074237
      0.00000     14.32804      4.41792        -0.027331      0.041867      0.123917
      0.00000      8.52765      3.05075        -0.026530     -0.027621     -0.131230
      1.93346     14.32804      5.78509        -0.027798     -0.010874     -0.113437
      1.93346      8.52765      1.68358        -0.024825      0.018329      0.105193
      0.00000     10.46111      9.88659        -0.012187     -0.011863      0.032785
      0.00000     12.39458      8.51942        -0.012887      0.012448     -0.029400
      1.93346     10.46111     11.25376        -0.013676     -0.013957     -0.026465
      1.93346     12.39458      7.15225        -0.011897      0.012814      0.027272
     -0.05010     18.12819      9.92060        -0.032032      0.123798      0.021267
     -0.04670      4.72613      8.49069        -0.027440     -0.177007     -0.020917
      1.88385     18.12625     11.22898        -0.046969      0.219157     -0.013167
      1.88634      4.73025      7.18092        -0.044842     -0.206175      0.009638
     -0.04570      6.60926      9.89605         0.005571     -0.042154      0.104020
     -0.04925     16.24575      8.51278         0.013978      0.056832     -0.100629
      1.88744      6.61081     11.24079         0.004424     -0.047496     -0.081926
      1.88681     16.23760      7.17403         0.009477      0.037700      0.078010
      0.00000     14.32804      9.88659        -0.030001     -0.013974      0.135510
      0.00000      8.52765      8.51942        -0.024811      0.005532     -0.118380
      1.93346     14.32804     11.25376        -0.026594     -0.013612     -0.119688
      1.93346      8.52765      7.15225        -0.038510      0.001656      0.109272
      0.00000     10.46111     15.35526        -0.011685     -0.011375      0.041311
      0.00000     12.39458     13.98809        -0.012355      0.015462     -0.033633
      1.93346     10.46111      0.31642        -0.012830     -0.000474     -0.030072
      1.93346     12.39458     12.62092        -0.014412      0.011574      0.037166
     -0.04469     18.12871     15.37947        -0.040835      0.148011      0.025518
     -0.04453      4.72498     13.96152        -0.044268     -0.121458     -0.043145
      1.88703     18.12650      0.28587        -0.038569      0.180637     -0.018649
      1.88786      4.72805     12.64959        -0.031513     -0.198599      0.019375
     -0.04895      6.61206     15.36237         0.014893     -0.056584      0.105116
     -0.04809     16.24458     13.97599         0.006268      0.035144     -0.096180
      1.88617      6.61750      0.29516        -0.001407     -0.045559     -0.064847
      1.88566     16.24297     12.63339         0.006947      0.040333      0.086687
      0.00000     14.32804     15.35526        -0.028207     -0.008978      0.127936
      0.00000      8.52765     13.98809        -0.027558      0.027712     -0.147164
      1.93346     14.32804      0.31642        -0.040339      0.031010     -0.104527
      1.93346      8.52765     12.62092        -0.025910      0.003394      0.124793
      3.86693     10.46111      4.41792        -0.012684      0.001972      0.024192
      3.86693     12.39458      3.05075        -0.012628      0.012039     -0.025359
      5.80039     10.46111      5.78509        -0.013638     -0.011238     -0.032330
      5.80039     12.39458      1.68358        -0.013757      0.017638      0.026873
      3.82192     18.12175      4.44369        -0.043493      0.134068      0.044622
      3.81677      4.73685      3.02474        -0.048759     -0.106124     -0.057276
      5.74782     18.12095      5.76639        -0.044258      0.199087     -0.040085
      5.74365      4.74331      1.70398        -0.013873     -0.131400      0.067309
      3.81883      6.61413      4.43350         0.000304     -0.037585      0.083091
      3.82098     16.24407      3.03425         0.002552      0.029781     -0.086929
      5.75678      6.61116      5.76974        -0.015965     -0.044225     -0.067898
      5.75938     16.24867      1.69706        -0.017388      0.018238      0.074788
      3.86693     14.32804      4.41792        -0.024620      0.022442      0.102725
      3.86693      8.52765      3.05075        -0.028564      0.010753     -0.117470
      5.80039     14.32804      5.78509        -0.030556      0.001297     -0.111174
      5.80039      8.52765      1.68358        -0.032600      0.020405      0.110744
      3.86693     10.46111      9.88659        -0.012635     -0.009969      0.028498
      3.86693     12.39458      8.51942        -0.012486      0.011868     -0.027138
      5.80039     10.46111     11.25376        -0.012188     -0.013889     -0.026653
      5.80039     12.39458      7.15225        -0.012308      0.014984      0.030882
      3.81649     18.12932      9.91549        -0.026842      0.117657      0.043323
      3.82122      4.72674      8.49194        -0.034591     -0.120482     -0.042953
      5.74841     18.12490     11.22779        -0.041492      0.200602     -0.018102
      5.75442      4.72878      7.17914        -0.051787     -0.174953      0.033615
      3.82125      6.61051      9.89778         0.003332     -0.043395      0.087108
      3.82028     16.24361      8.51328         0.000613      0.043346     -0.088994
      5.75592      6.61093     11.24013        -0.004403     -0.049195     -0.078180
      5.75129     16.24247      7.17027         0.008066      0.009038      0.096214
      3.86693     14.32804      9.88659        -0.024304     -0.022929      0.145885
      3.86693      8.52765      8.51942        -0.025653     -0.001369     -0.117028
      5.80039     14.32804     11.25376        -0.028626     -0.014834     -0.116208
      5.80039      8.52765      7.15225        -0.020051     -0.000579      0.113548
      3.86693     10.46111     15.35526        -0.012297     -0.010992      0.040363
      3.86693     12.39458     13.98809        -0.011943      0.013239     -0.031183
      5.80039     10.46111      0.31642        -0.012490      0.000177     -0.031334
      5.80039     12.39458     12.62092        -0.010848      0.012703      0.037643
      3.82072     18.12808     15.37771        -0.038470      0.140965      0.038202
      3.82402      4.72601     13.95881        -0.050875     -0.104885     -0.047359
      5.75393     18.12668      0.28297        -0.035247      0.174025     -0.013508
      5.75682      4.72664     12.64731        -0.035930     -0.177083      0.026324
      3.81750      6.61264     15.35879         0.009405     -0.043823      0.103933
      3.81898     16.24351     13.97498         0.003385      0.032081     -0.085786
      5.74901      6.61983      0.29289         0.002867     -0.063005     -0.059193
      5.75253     16.24367     12.63313         0.004252      0.033765      0.093293
      3.86693     14.32804     15.35526        -0.028109      0.003512      0.135048
      3.86693      8.52765     13.98809        -0.030936      0.040420     -0.159724
      5.80039     14.32804      0.31642        -0.013667      0.030138     -0.107254
      5.80039      8.52765     12.62092        -0.024808     -0.001009      0.126294
      7.00953     24.98122      8.65100        -0.669189     -0.025729      0.654713
     -0.06324      3.12810      3.59651        -0.004952      0.035081     -0.125391
      1.85996      3.17049      1.04839         0.372560      0.349601     -0.080146
     -0.06517      3.15060      9.14862         0.039646      0.118839     -0.156231
      1.85787      3.16115      6.50938         0.136431      0.162026      0.091515
     -0.06329      3.15648     14.62846        -0.072657     -0.028911     -0.227449
      1.86437      3.15580     11.98636         0.084509      0.117455      0.134963
      3.80245      3.16962      3.69020        -0.059954     -0.052750     -0.204066
      5.73673      3.16046      1.07037         0.125146      0.118742      0.045297
      3.80960      3.16059      9.16292        -0.126809     -0.087970     -0.257630
      5.73549      3.15249      6.52498         0.074197      0.106981      0.129543
      3.80872      3.16283     14.63517        -0.147564     -0.119283     -0.273324
      5.73497      3.15204     11.99012         0.050909      0.089977      0.150032
     -0.06723     19.72644      3.86324         0.164844     -0.146145      0.031996
      1.86862     19.68804      6.43580         0.233382     -0.241735     -0.047868
     -0.06674     19.69725      9.25649        -0.007516     -0.017342      0.161496
      1.85663     19.69525     11.90099         0.121513     -0.168644     -0.120655
     -0.06141     19.69804     14.71249        -0.085433      0.031437      0.237300
      1.85728     19.69634      0.95373         0.085514     -0.106406     -0.132560
      3.80027     19.68827      3.77604        -0.093484      0.082280      0.234097
      5.72456     19.69965      6.41577        -0.030063     -0.014328     -0.181601
      3.81257     19.69473      9.24429        -0.132210      0.094595      0.241594
      5.72552     19.69708     11.89160         0.042244     -0.092375     -0.160398
      3.80805     19.69506     14.70607        -0.167473      0.098042      0.295480
      5.73140     19.69816      0.94552         0.041105     -0.067856     -0.159245
      7.01738      2.59531      3.09247         0.050551      0.159672      0.299889
      1.23219      2.59590      1.51695        -0.247936     -0.031283     -0.050508
      7.01585      2.59561      8.67257         0.020849      0.137279      0.280783
      1.21717      2.59167      6.97935        -0.048368      0.101561     -0.218279
      7.01209      2.59517     14.16059         0.131933      0.233096      0.357797
      1.20938      2.59306     12.44751        -0.002101      0.133724     -0.258197
      3.14434      2.59943      3.23391         0.118176      0.249053      0.347152
      5.05611      2.62019      1.51549        -0.089938      0.031400     -0.218072
      3.14451      2.59210      8.71066         0.182557      0.283153      0.390942
      5.06684      2.59862      6.97777         0.008045      0.133603     -0.267319
      3.14290      2.59617     14.17965         0.207285      0.299545      0.407093
      5.06956      2.59681     12.44728         0.026782      0.145802     -0.280442
      7.01814     20.27137      4.35115        -0.075046     -0.087008     -0.196041
      1.24724     20.26816      5.95580        -0.106646     -0.099047      0.165755
      7.02100     20.26465      9.73003         0.076121     -0.189774     -0.310410
      1.22214     20.26684     11.42379        -0.033407     -0.113378      0.237652
      7.01118     20.26048     15.17612         0.149656     -0.254805     -0.368625
      1.21094     20.26175      0.48330         0.000295     -0.141390      0.256725
      3.14357     20.26206      4.23253         0.161333     -0.300447     -0.373308
      5.04307     20.24805      5.96928         0.094208     -0.215018      0.320424
      3.14407     20.26787      9.68536         0.184697     -0.295941     -0.388098
      5.06500     20.25672     11.43161         0.036798     -0.161931      0.287978
      3.14023     20.26167     15.15979         0.225458     -0.320744     -0.417177
      5.06974     20.25986      0.48981         0.045195     -0.173336      0.287031
      6.40198     27.08172     10.51369        -0.011181     -0.255388      0.107500
      5.79542     26.18774     11.91892        -0.339763      0.082895      0.435029
      7.53439     26.18366     11.55177         0.119397      0.032288      0.178580
      7.34650     23.53249     11.46673         0.095915     -0.065203      0.160934
      5.62316     23.74555     11.83865        -0.323985     -0.065243      0.391840
      6.10465     22.87745     10.36870         0.026689      0.242048      0.140800
      6.19878     27.19696      7.10572        -0.057477     -0.183175     -0.146098
      6.91368     26.35858      5.71651         0.228024      0.022709     -0.342556
      5.14872     26.46989      5.87563        -0.398719      0.045794     -0.243055
      4.97412     23.93001      5.80058        -0.411972      0.020603     -0.251628
      6.73876     23.79788      5.64744         0.170524     -0.035825     -0.303230
      5.90024     22.98940      6.98802        -0.030313      0.191645     -0.136960
      0.10329     26.22004      8.64288         0.210178     -0.001261     -0.032105
      7.65934     23.64133      8.56596         0.213393      0.000781     -0.034883
      6.30746     24.97557     10.29919         0.352287      0.218627     -1.730578
      6.06028     25.08757      7.18957         0.282177      0.079394      0.401731
      6.52127     26.15542     11.10974         0.176114      0.279529     -0.304059
      6.35040     23.73526     11.02793         0.130616     -0.468035     -0.200334
      6.07825     26.33128      6.42614         0.109914      0.081675      0.684078
      5.90806     23.90170      6.36030         0.155142     -0.230954      0.573944
 -----------------------------------------------------------------------------------
    total drift:                               -0.181254      0.060403      0.013427


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -894.5323051626 eV

  energy  without entropy=     -894.5454600049  energy(sigma->0) =     -894.53669011
 
 d Force = 0.3897633E-01[-0.864E-02, 0.866E-01]  d Energy = 0.3841716E-01 0.559E-03
 d Force =-0.1095942E+03[-0.110E+03,-0.109E+03]  d Ewald  =-0.1095940E+03-0.131E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.8983243E-01  (-0.2286687E+01)
 number of electron     595.9999902 magnetization 
 augmentation part       -4.9022960 magnetization 

  free energy =  -0.894622147208E+03  energy without entropy=  -0.894635694871E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6421207E-01  (-0.7255207E-01)
 number of electron     595.9999904 magnetization 
 augmentation part       -4.9231208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8850
  0.8850

  free energy =  -0.894686359278E+03  energy without entropy=  -0.894699978153E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.2998426E-02  (-0.1408474E-02)
 number of electron     595.9999904 magnetization 
 augmentation part       -4.9260189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5325
  1.0448  2.0201

  free energy =  -0.894683360851E+03  energy without entropy=  -0.894696985626E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.7489501E-04  (-0.1274345E-02)
 number of electron     595.9999904 magnetization 
 augmentation part       -4.9355533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4224
  2.1248  1.0711  1.0711

  free energy =  -0.894683435747E+03  energy without entropy=  -0.894697070122E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4875024E-03  (-0.4819301E-03)
 number of electron     595.9999904 magnetization 
 augmentation part       -4.9262334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2961
  2.2343  1.0782  1.0782  0.7938

  free energy =  -0.894683923249E+03  energy without entropy=  -0.894697548840E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2806482E-06  (-0.1663101E-04)
 number of electron     595.9999904 magnetization 
 augmentation part       -4.9253627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3265
  2.3085  0.9268  0.9268  1.2351  1.2351

  free energy =  -0.894683923530E+03  energy without entropy=  -0.894697546058E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4068563E-05  (-0.1024515E-04)
 number of electron     595.9999904 magnetization 
 augmentation part       -4.9269918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3553
  2.4541  1.4422  1.4422  0.8101  0.9915  0.9915

  free energy =  -0.894683927598E+03  energy without entropy=  -0.894697550387E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.6365764E-05  (-0.2887944E-05)
 number of electron     595.9999904 magnetization 
 augmentation part       -4.9269918 magnetization 

  free energy =  -0.894683933964E+03  energy without entropy=  -0.894697556532E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.3723       2 -87.3713       3 -87.3641       4 -87.3634       5 -87.4024
       6 -87.4002       7 -87.3928       8 -87.3838       9 -87.2420      10 -87.2415
      11 -87.2301      12 -87.2317      13 -87.3651      14 -87.3689      15 -87.3585
      16 -87.3579      17 -87.3623      18 -87.3636      19 -87.3610      20 -87.3626
      21 -87.3980      22 -87.4036      23 -87.4015      24 -87.4038      25 -87.2320
      26 -87.2316      27 -87.2323      28 -87.2292      29 -87.3545      30 -87.3563
      31 -87.3535      32 -87.3559      33 -87.3631      34 -87.3610      35 -87.3619
      36 -87.3614      37 -87.3982      38 -87.4065      39 -87.4042      40 -87.4072
      41 -87.2316      42 -87.2280      43 -87.2282      44 -87.2295      45 -87.3542
      46 -87.3542      47 -87.3570      48 -87.3537      49 -87.3634      50 -87.3632
      51 -87.3650      52 -87.3637      53 -87.4037      54 -87.3962      55 -87.4005
      56 -87.3940      57 -87.2236      58 -87.2262      59 -87.2295      60 -87.2291
      61 -87.3582      62 -87.3574      63 -87.3600      64 -87.3596      65 -87.3626
      66 -87.3631      67 -87.3618      68 -87.3633      69 -87.4050      70 -87.4059
      71 -87.3981      72 -87.4067      73 -87.2294      74 -87.2224      75 -87.2327
      76 -87.2284      77 -87.3506      78 -87.3574      79 -87.3529      80 -87.3571
      81 -87.3634      82 -87.3633      83 -87.3624      84 -87.3611      85 -87.4041
      86 -87.4054      87 -87.4007      88 -87.4095      89 -87.2239      90 -87.2261
      91 -87.2275      92 -87.2270      93 -87.3576      94 -87.3508      95 -87.3563
      96 -87.3557      97 -87.2266      98 -74.3476      99 -74.3291     100 -74.3663
     101 -74.3614     102 -74.3742     103 -74.3655     104 -74.3733     105 -74.3841
     106 -74.3796     107 -74.3712     108 -74.3817     109 -74.3722     110 -74.3554
     111 -74.3271     112 -74.3619     113 -74.3453     114 -74.3647     115 -74.3643
     116 -74.3768     117 -74.3806     118 -74.3786     119 -74.3553     120 -74.3732
     121 -74.3601     122 -38.6384     123 -38.5197     124 -38.5179     125 -38.5451
     126 -38.5069     127 -38.5429     128 -38.5128     129 -38.5576     130 -38.5116
     131 -38.5406     132 -38.5052     133 -38.5412     134 -38.5381     135 -38.5398
     136 -38.5129     137 -38.5266     138 -38.4956     139 -38.5429     140 -38.5196
     141 -38.5222     142 -38.5078     143 -38.5149     144 -38.4971     145 -38.5305
     146 -35.7166     147 -35.6972     148 -35.4467     149 -35.4617     150 -35.7091
     151 -35.8095     152 -35.8655     153 -35.5918     154 -35.7185     155 -35.7304
     156 -35.5831     157 -35.8168     158 -34.3695     159 -34.3409     160 -66.7713
     161 -66.9112     162 -52.8764     163 -52.9230     164 -52.9632     165 -52.9568
 
 
 
 E-fermi :   1.9323     XC(G=0):  -6.8455     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8330      2.00000
      2     -18.8094      2.00000
      3     -18.7990      2.00000
      4     -18.7851      2.00000
      5     -18.7818      2.00000
      6     -18.7730      2.00000
      7     -18.6337      2.00000
      8     -18.6185      2.00000
      9     -18.6169      2.00000
     10     -18.6163      2.00000
     11     -18.6158      2.00000
     12     -18.6137      2.00000
     13     -18.6117      2.00000
     14     -18.6113      2.00000
     15     -18.6093      2.00000
     16     -18.6000      2.00000
     17     -18.5998      2.00000
     18     -18.5962      2.00000
     19     -18.5139      2.00000
     20     -18.5070      2.00000
     21     -18.5047      2.00000
     22     -18.4979      2.00000
     23     -18.4784      2.00000
     24     -18.4684      2.00000
     25     -16.3162      2.00000
     26     -16.1084      2.00000
     27     -11.4321      2.00000
     28     -11.3509      2.00000
     29      -9.9741      2.00000
     30      -9.6486      2.00000
     31      -9.5112      2.00000
     32      -9.5059      2.00000
     33      -9.5043      2.00000
     34      -9.2055      2.00000
     35      -9.2017      2.00000
     36      -9.1170      2.00000
     37      -8.9141      2.00000
     38      -8.7318      2.00000
     39      -8.7296      2.00000
     40      -8.4540      2.00000
     41      -8.2158      2.00000
     42      -8.2144      2.00000
     43      -8.1279      2.00000
     44      -8.1267      2.00000
     45      -7.9987      2.00000
     46      -7.9985      2.00000
     47      -7.9769      2.00000
     48      -7.9752      2.00000
     49      -7.8169      2.00000
     50      -7.8160      2.00000
     51      -7.8155      2.00000
     52      -7.8145      2.00000
     53      -7.7679      2.00000
     54      -7.7654      2.00000
     55      -7.7634      2.00000
     56      -7.7629      2.00000
     57      -7.7614      2.00000
     58      -7.7366      2.00000
     59      -7.7356      2.00000
     60      -7.6205      2.00000
     61      -7.6175      2.00000
     62      -7.6168      2.00000
     63      -7.6156      2.00000
     64      -7.4098      2.00000
     65      -7.4061      2.00000
     66      -7.3105      2.00000
     67      -7.3079      2.00000
     68      -7.3065      2.00000
     69      -7.3041      2.00000
     70      -7.1071      2.00000
     71      -6.9670      2.00000
     72      -6.9656      2.00000
     73      -6.9351      2.00000
     74      -6.8889      2.00000
     75      -6.8886      2.00000
     76      -6.8862      2.00000
     77      -6.8852      2.00000
     78      -6.6773      2.00000
     79      -6.6744      2.00000
     80      -6.5745      2.00000
     81      -6.5725      2.00000
     82      -6.5450      2.00000
     83      -6.5428      2.00000
     84      -6.4993      2.00000
     85      -6.3968      2.00000
     86      -6.3955      2.00000
     87      -6.3177      2.00000
     88      -6.3164      2.00000
     89      -6.3159      2.00000
     90      -6.3140      2.00000
     91      -6.1116      2.00000
     92      -5.8284      2.00000
     93      -5.6668      2.00000
     94      -5.6654      2.00000
     95      -5.6558      2.00000
     96      -5.6539      2.00000
     97      -5.6182      2.00000
     98      -5.6171      2.00000
     99      -5.6151      2.00000
    100      -5.6139      2.00000
    101      -5.5810      2.00000
    102      -5.5781      2.00000
    103      -5.5099      2.00000
    104      -5.3746      2.00000
    105      -5.3734      2.00000
    106      -5.3324      2.00000
    107      -5.1300      2.00000
    108      -5.0215      2.00000
    109      -5.0209      2.00000
    110      -5.0205      2.00000
    111      -5.0183      2.00000
    112      -4.9404      2.00000
    113      -4.9191      2.00000
    114      -4.9139      2.00000
    115      -4.8448      2.00000
    116      -4.8385      2.00000
    117      -4.8378      2.00000
    118      -4.8362      2.00000
    119      -4.8361      2.00000
    120      -4.7503      2.00000
    121      -4.7153      2.00000
    122      -4.7116      2.00000
    123      -4.7096      2.00000
    124      -4.7062      2.00000
    125      -4.6631      2.00000
    126      -4.6610      2.00000
    127      -4.6576      2.00000
    128      -4.6544      2.00000
    129      -4.6038      2.00000
    130      -4.6017      2.00000
    131      -4.5831      2.00000
    132      -4.5749      2.00000
    133      -4.5726      2.00000
    134      -4.4359      2.00000
    135      -4.4293      2.00000
    136      -4.1195      2.00000
    137      -4.1174      2.00000
    138      -3.9862      2.00000
    139      -3.9833      2.00000
    140      -3.8168      2.00000
    141      -3.8154      2.00000
    142      -3.8137      2.00000
    143      -3.7172      2.00000
    144      -3.7136      2.00000
    145      -3.6707      2.00000
    146      -3.4521      2.00000
    147      -3.4512      2.00000
    148      -3.3960      2.00000
    149      -3.3143      2.00000
    150      -3.0964      2.00000
    151      -3.0770      2.00000
    152      -3.0739      2.00000
    153      -3.0325      2.00000
    154      -3.0258      2.00000
    155      -2.9253      2.00000
    156      -2.8329      2.00000
    157      -2.8305      2.00000
    158      -2.7891      2.00000
    159      -2.7250      2.00000
    160      -2.6196      2.00000
    161      -2.6192      2.00000
    162      -2.6170      2.00000
    163      -2.6139      2.00000
    164      -2.5726      2.00000
    165      -2.5720      2.00000
    166      -2.5680      2.00000
    167      -2.5665      2.00000
    168      -2.3687      2.00000
    169      -2.3653      2.00000
    170      -2.3366      2.00000
    171      -2.3328      2.00000
    172      -2.3027      2.00000
    173      -2.2570      2.00000
    174      -2.1975      2.00000
    175      -2.1881      2.00000
    176      -2.1834      2.00000
    177      -2.1707      2.00000
    178      -2.0986      2.00000
    179      -2.0961      2.00000
    180      -2.0388      2.00000
    181      -2.0306      2.00000
    182      -2.0254      2.00000
    183      -2.0205      2.00000
    184      -2.0154      2.00000
    185      -2.0039      2.00000
    186      -1.9989      2.00000
    187      -1.9410      2.00000
    188      -1.9379      2.00000
    189      -1.9343      2.00000
    190      -1.9296      2.00000
    191      -1.8572      2.00000
    192      -1.8545      2.00000
    193      -1.8513      2.00000
    194      -1.8438      2.00000
    195      -1.8084      2.00000
    196      -1.7949      2.00000
    197      -1.7930      2.00000
    198      -1.7685      2.00000
    199      -1.7601      2.00000
    200      -1.7548      2.00000
    201      -1.7486      2.00000
    202      -1.7375      2.00000
    203      -1.7063      2.00000
    204      -1.7041      2.00000
    205      -1.6931      2.00000
    206      -1.6263      2.00000
    207      -1.6231      2.00000
    208      -1.6052      2.00000
    209      -1.6034      2.00000
    210      -1.6010      2.00000
    211      -1.5997      2.00000
    212      -1.5339      2.00000
    213      -1.5332      2.00000
    214      -1.5317      2.00000
    215      -1.5305      2.00000
    216      -1.5293      2.00000
    217      -1.5022      2.00000
    218      -1.4949      2.00000
    219      -1.4883      2.00000
    220      -1.3849      2.00000
    221      -1.1807      2.00000
    222      -1.1757      2.00000
    223      -0.9805      2.00000
    224      -0.9789      2.00000
    225      -0.9712      2.00000
    226      -0.9702      2.00000
    227      -0.9441      2.00000
    228      -0.9123      2.00000
    229      -0.8623      2.00000
    230      -0.8569      2.00000
    231      -0.8564      2.00000
    232      -0.8555      2.00000
    233      -0.8004      2.00000
    234      -0.7998      2.00000
    235      -0.7280      2.00000
    236      -0.7237      2.00000
    237      -0.6823      2.00000
    238      -0.5563      2.00000
    239      -0.5558      2.00000
    240      -0.5365      2.00000
    241      -0.5329      2.00000
    242      -0.5317      2.00000
    243      -0.5307      2.00000
    244      -0.5304      2.00000
    245      -0.5286      2.00000
    246      -0.5283      2.00000
    247      -0.2648      2.00000
    248      -0.2593      2.00000
    249      -0.1471      2.00000
    250      -0.1443      2.00000
    251      -0.1427      2.00000
    252      -0.1380      2.00000
    253      -0.1357      2.00000
    254      -0.1354      2.00000
    255      -0.1345      2.00000
    256      -0.0992      2.00000
    257      -0.0981      2.00000
    258      -0.0643      2.00000
    259      -0.0615      2.00000
    260       0.0432      2.00000
    261       0.1337      2.00000
    262       0.1397      2.00000
    263       0.1416      2.00000
    264       0.1435      2.00000
    265       0.1452      2.00000
    266       0.1484      2.00000
    267       0.1736      2.00000
    268       0.1762      2.00000
    269       0.4048      2.00000
    270       0.4063      2.00000
    271       0.4071      2.00000
    272       0.4092      2.00000
    273       0.4597      2.00000
    274       0.5260      2.00000
    275       0.5309      2.00000
    276       0.5630      2.00000
    277       0.5631      2.00000
    278       0.6303      2.00000
    279       0.6305      2.00000
    280       0.6938      2.00000
    281       0.6953      2.00000
    282       0.7798      2.00000
    283       0.8774      2.00000
    284       0.9197      2.00000
    285       0.9255      2.00000
    286       0.9815      2.00000
    287       1.0019      2.00000
    288       1.0058      2.00000
    289       1.0607      2.00000
    290       1.1372      2.00000
    291       1.2194      2.00001
    292       1.2218      2.00001
    293       1.2249      2.00001
    294       1.2284      2.00001
    295       1.4416      2.00285
    296       1.4905      2.00769
    297       1.7494      2.02766
    298       1.7790      1.96184
    299       2.5750     -0.00005
    300       2.6794     -0.00000
    301       2.6851     -0.00000
    302       2.7606     -0.00000
    303       2.7878     -0.00000
    304       2.7943     -0.00000
    305       2.8433     -0.00000
    306       2.8953     -0.00000
    307       2.8962     -0.00000
    308       3.1355     -0.00000
    309       3.1411     -0.00000
    310       3.3004     -0.00000
    311       3.3721     -0.00000
    312       3.4533     -0.00000
    313       3.4559     -0.00000
    314       3.4785     -0.00000
    315       3.4819     -0.00000
    316       3.6360     -0.00000
    317       3.6374     -0.00000
    318       3.6720     -0.00000
    319       3.6792     -0.00000
    320       3.6815     -0.00000
    321       3.6843     -0.00000
    322       3.7336     -0.00000
    323       3.7348     -0.00000
    324       3.7377     -0.00000
    325       3.7400     -0.00000
    326       3.8119     -0.00000
    327       3.8146     -0.00000
    328       3.8170     -0.00000
    329       3.8186     -0.00000
    330       3.8196     -0.00000
    331       3.8324     -0.00000
    332       3.8358     -0.00000
    333       3.9324     -0.00000
    334       3.9333     -0.00000
    335       3.9954     -0.00000
    336       4.0055     -0.00000
    337       4.0074     -0.00000
    338       4.0078     -0.00000
    339       4.0231     -0.00000
    340       4.0236     -0.00000
    341       4.0810     -0.00000
    342       4.0871     -0.00000
    343       4.1785     -0.00000
    344       4.3107     -0.00000
    345       4.3168     -0.00000
    346       4.3593     -0.00000
    347       4.3802     -0.00000
    348       4.4280     -0.00000
    349       4.4330     -0.00000
    350       4.4353     -0.00000
    351       4.4385     -0.00000
    352       4.4394     -0.00000
    353       4.4431     -0.00000
    354       4.4482     -0.00000
    355       4.6500     -0.00000
    356       4.6556     -0.00000
    357       4.7044     -0.00000
    358       4.7572     -0.00000
    359       4.7588     -0.00000
    360       4.7610     -0.00000
    361       4.7614     -0.00000
    362       4.8325     -0.00000
    363       4.8858     -0.00000
    364       4.8886     -0.00000
    365       4.9211     -0.00000
    366       4.9365     -0.00000
    367       4.9410     -0.00000
    368       5.0164     -0.00000
    369       5.0205     -0.00000
    370       5.1246     -0.00000
    371       5.1265     -0.00000
    372       5.1525     -0.00000
    373       5.1536     -0.00000
    374       5.2032     -0.00000
    375       5.2090     -0.00000
    376       5.2516     -0.00000
    377       5.2785     -0.00000
    378       5.3114     -0.00000
    379       5.3303     -0.00000
    380       5.3919     -0.00000
    381       5.4058     -0.00000
    382       5.4071     -0.00000
    383       5.4121     -0.00000
    384       5.4181     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7883      2.00000
      2     -18.7518      2.00000
      3     -18.7481      2.00000
      4     -18.7426      2.00000
      5     -18.7387      2.00000
      6     -18.7309      2.00000
      7     -18.7276      2.00000
      8     -18.7265      2.00000
      9     -18.7241      2.00000
     10     -18.7181      2.00000
     11     -18.7168      2.00000
     12     -18.7143      2.00000
     13     -18.5450      2.00000
     14     -18.5372      2.00000
     15     -18.5337      2.00000
     16     -18.5286      2.00000
     17     -18.5281      2.00000
     18     -18.5268      2.00000
     19     -18.5241      2.00000
     20     -18.5173      2.00000
     21     -18.5161      2.00000
     22     -18.5055      2.00000
     23     -18.5040      2.00000
     24     -18.4978      2.00000
     25     -16.3162      2.00000
     26     -16.1084      2.00000
     27     -11.4320      2.00000
     28     -11.3509      2.00000
     29      -9.5111      2.00000
     30      -9.4473      2.00000
     31      -9.4469      2.00000
     32      -9.1340      2.00000
     33      -9.1316      2.00000
     34      -9.0056      2.00000
     35      -9.0047      2.00000
     36      -9.0036      2.00000
     37      -9.0034      2.00000
     38      -8.9140      2.00000
     39      -8.7193      2.00000
     40      -8.7170      2.00000
     41      -8.7160      2.00000
     42      -8.7130      2.00000
     43      -8.6263      2.00000
     44      -8.6238      2.00000
     45      -8.2746      2.00000
     46      -8.2732      2.00000
     47      -8.2722      2.00000
     48      -8.2701      2.00000
     49      -8.0061      2.00000
     50      -8.0036      2.00000
     51      -7.8325      2.00000
     52      -7.8313      2.00000
     53      -7.8302      2.00000
     54      -7.8285      2.00000
     55      -7.7228      2.00000
     56      -7.7225      2.00000
     57      -7.7218      2.00000
     58      -7.7210      2.00000
     59      -7.6305      2.00000
     60      -7.6257      2.00000
     61      -7.6234      2.00000
     62      -7.6215      2.00000
     63      -7.3658      2.00000
     64      -7.3637      2.00000
     65      -7.3392      2.00000
     66      -7.3361      2.00000
     67      -7.3345      2.00000
     68      -7.3336      2.00000
     69      -7.3195      2.00000
     70      -7.3185      2.00000
     71      -7.3178      2.00000
     72      -7.3169      2.00000
     73      -6.9361      2.00000
     74      -6.8375      2.00000
     75      -6.8305      2.00000
     76      -6.8209      2.00000
     77      -6.8139      2.00000
     78      -6.7092      2.00000
     79      -6.7066      2.00000
     80      -6.6230      2.00000
     81      -6.6195      2.00000
     82      -6.6078      2.00000
     83      -6.6051      2.00000
     84      -6.5667      2.00000
     85      -6.5623      2.00000
     86      -6.5523      2.00000
     87      -6.5497      2.00000
     88      -6.2280      2.00000
     89      -6.2266      2.00000
     90      -6.0451      2.00000
     91      -6.0424      2.00000
     92      -5.7352      2.00000
     93      -5.7319      2.00000
     94      -5.6087      2.00000
     95      -5.6038      2.00000
     96      -5.5951      2.00000
     97      -5.5938      2.00000
     98      -5.5677      2.00000
     99      -5.5666      2.00000
    100      -5.5236      2.00000
    101      -5.5187      2.00000
    102      -5.5152      2.00000
    103      -5.5037      2.00000
    104      -5.4901      2.00000
    105      -5.1923      2.00000
    106      -5.1881      2.00000
    107      -5.1774      2.00000
    108      -5.1718      2.00000
    109      -5.1291      2.00000
    110      -5.0166      2.00000
    111      -5.0098      2.00000
    112      -4.9412      2.00000
    113      -4.8445      2.00000
    114      -4.7497      2.00000
    115      -4.6148      2.00000
    116      -4.6122      2.00000
    117      -4.6104      2.00000
    118      -4.6099      2.00000
    119      -4.6055      2.00000
    120      -4.6032      2.00000
    121      -4.6002      2.00000
    122      -4.5980      2.00000
    123      -4.2755      2.00000
    124      -4.2750      2.00000
    125      -4.2749      2.00000
    126      -4.2743      2.00000
    127      -4.2459      2.00000
    128      -4.2454      2.00000
    129      -4.2404      2.00000
    130      -4.2384      2.00000
    131      -4.1668      2.00000
    132      -4.1523      2.00000
    133      -3.8323      2.00000
    134      -3.8226      2.00000
    135      -3.8142      2.00000
    136      -3.8074      2.00000
    137      -3.8035      2.00000
    138      -3.5845      2.00000
    139      -3.5751      2.00000
    140      -3.5621      2.00000
    141      -3.5603      2.00000
    142      -3.5525      2.00000
    143      -3.5301      2.00000
    144      -3.3972      2.00000
    145      -3.3151      2.00000
    146      -3.2416      2.00000
    147      -3.2399      2.00000
    148      -3.2370      2.00000
    149      -3.2345      2.00000
    150      -3.1939      2.00000
    151      -3.1794      2.00000
    152      -2.9271      2.00000
    153      -2.8187      2.00000
    154      -2.8117      2.00000
    155      -2.7899      2.00000
    156      -2.7694      2.00000
    157      -2.7626      2.00000
    158      -2.7444      2.00000
    159      -2.7431      2.00000
    160      -2.7408      2.00000
    161      -2.7399      2.00000
    162      -2.6936      2.00000
    163      -2.6935      2.00000
    164      -2.6925      2.00000
    165      -2.6917      2.00000
    166      -2.6117      2.00000
    167      -2.6113      2.00000
    168      -2.6073      2.00000
    169      -2.6047      2.00000
    170      -2.4865      2.00000
    171      -2.4858      2.00000
    172      -2.3434      2.00000
    173      -2.3422      2.00000
    174      -2.2598      2.00000
    175      -2.1323      2.00000
    176      -2.1312      2.00000
    177      -2.1264      2.00000
    178      -2.1244      2.00000
    179      -2.0862      2.00000
    180      -2.0802      2.00000
    181      -2.0528      2.00000
    182      -2.0322      2.00000
    183      -2.0189      2.00000
    184      -1.9971      2.00000
    185      -1.9752      2.00000
    186      -1.9626      2.00000
    187      -1.9610      2.00000
    188      -1.9456      2.00000
    189      -1.9373      2.00000
    190      -1.9322      2.00000
    191      -1.9254      2.00000
    192      -1.9121      2.00000
    193      -1.9110      2.00000
    194      -1.9081      2.00000
    195      -1.8964      2.00000
    196      -1.8905      2.00000
    197      -1.8860      2.00000
    198      -1.8407      2.00000
    199      -1.8249      2.00000
    200      -1.8229      2.00000
    201      -1.8196      2.00000
    202      -1.8137      2.00000
    203      -1.8115      2.00000
    204      -1.7579      2.00000
    205      -1.7405      2.00000
    206      -1.7339      2.00000
    207      -1.7055      2.00000
    208      -1.6917      2.00000
    209      -1.6827      2.00000
    210      -1.6780      2.00000
    211      -1.6638      2.00000
    212      -1.6590      2.00000
    213      -1.6412      2.00000
    214      -1.6360      2.00000
    215      -1.6165      2.00000
    216      -1.6155      2.00000
    217      -1.5901      2.00000
    218      -1.5886      2.00000
    219      -1.5608      2.00000
    220      -1.5603      2.00000
    221      -1.5591      2.00000
    222      -1.5578      2.00000
    223      -1.3906      2.00000
    224      -1.3898      2.00000
    225      -1.3877      2.00000
    226      -1.3848      2.00000
    227      -1.3122      2.00000
    228      -1.3103      2.00000
    229      -1.3096      2.00000
    230      -1.3070      2.00000
    231      -1.1044      2.00000
    232      -1.1032      2.00000
    233      -1.1031      2.00000
    234      -1.1009      2.00000
    235      -1.0722      2.00000
    236      -1.0691      2.00000
    237      -0.8994      2.00000
    238      -0.8979      2.00000
    239      -0.7460      2.00000
    240      -0.7425      2.00000
    241      -0.7392      2.00000
    242      -0.7372      2.00000
    243      -0.7038      2.00000
    244      -0.6996      2.00000
    245      -0.6982      2.00000
    246      -0.6972      2.00000
    247      -0.6864      2.00000
    248      -0.6837      2.00000
    249      -0.6465      2.00000
    250      -0.6451      2.00000
    251      -0.5168      2.00000
    252      -0.5122      2.00000
    253      -0.3012      2.00000
    254      -0.2993      2.00000
    255      -0.2988      2.00000
    256      -0.2976      2.00000
    257      -0.2281      2.00000
    258      -0.2270      2.00000
    259      -0.2260      2.00000
    260      -0.2247      2.00000
    261      -0.1429      2.00000
    262      -0.1415      2.00000
    263      -0.1408      2.00000
    264      -0.1378      2.00000
    265      -0.0770      2.00000
    266      -0.0627      2.00000
    267      -0.0293      2.00000
    268      -0.0271      2.00000
    269       0.1933      2.00000
    270       0.1953      2.00000
    271       0.2029      2.00000
    272       0.2054      2.00000
    273       0.2884      2.00000
    274       0.2993      2.00000
    275       0.3271      2.00000
    276       0.3358      2.00000
    277       0.3419      2.00000
    278       0.3497      2.00000
    279       0.3665      2.00000
    280       0.3697      2.00000
    281       0.3764      2.00000
    282       0.3772      2.00000
    283       0.5822      2.00000
    284       0.5832      2.00000
    285       0.5892      2.00000
    286       0.5931      2.00000
    287       0.8959      2.00000
    288       0.9001      2.00000
    289       0.9077      2.00000
    290       0.9095      2.00000
    291       0.9114      2.00000
    292       0.9120      2.00000
    293       0.9816      2.00000
    294       0.9838      2.00000
    295       0.9855      2.00000
    296       0.9896      2.00000
    297       0.9940      2.00000
    298       1.1381      2.00000
    299       2.8682     -0.00000
    300       2.8694     -0.00000
    301       3.1017     -0.00000
    302       3.1029     -0.00000
    303       3.4530     -0.00000
    304       3.4595     -0.00000
    305       3.5077     -0.00000
    306       3.5147     -0.00000
    307       3.5762     -0.00000
    308       3.5812     -0.00000
    309       3.5834     -0.00000
    310       3.5847     -0.00000
    311       3.7300     -0.00000
    312       3.7303     -0.00000
    313       3.7308     -0.00000
    314       3.7318     -0.00000
    315       3.9097     -0.00000
    316       3.9157     -0.00000
    317       3.9163     -0.00000
    318       3.9171     -0.00000
    319       3.9628     -0.00000
    320       3.9678     -0.00000
    321       3.9702     -0.00000
    322       3.9715     -0.00000
    323       3.9791     -0.00000
    324       3.9797     -0.00000
    325       4.1870     -0.00000
    326       4.1902     -0.00000
    327       4.1933     -0.00000
    328       4.1959     -0.00000
    329       4.4496     -0.00000
    330       4.4500     -0.00000
    331       4.4514     -0.00000
    332       4.4524     -0.00000
    333       4.5099     -0.00000
    334       4.5118     -0.00000
    335       4.5727     -0.00000
    336       4.5737     -0.00000
    337       4.6290     -0.00000
    338       4.6391     -0.00000
    339       4.7698     -0.00000
    340       4.7719     -0.00000
    341       4.7741     -0.00000
    342       4.7754     -0.00000
    343       4.7840     -0.00000
    344       4.8009     -0.00000
    345       4.8301     -0.00000
    346       4.8310     -0.00000
    347       4.8318     -0.00000
    348       4.8345     -0.00000
    349       4.8662     -0.00000
    350       4.8752     -0.00000
    351       5.1052     -0.00000
    352       5.1100     -0.00000
    353       5.1114     -0.00000
    354       5.1130     -0.00000
    355       5.1896     -0.00000
    356       5.1917     -0.00000
    357       5.1967     -0.00000
    358       5.2140     -0.00000
    359       5.2523     -0.00000
    360       5.2836     -0.00000
    361       5.2858     -0.00000
    362       5.3159     -0.00000
    363       5.3216     -0.00000
    364       5.3229     -0.00000
    365       5.3232     -0.00000
    366       5.3236     -0.00000
    367       5.3431     -0.00000
    368       5.3992     -0.00000
    369       5.4077     -0.00000
    370       5.4092     -0.00000
    371       5.4284     -0.00000
    372       5.4490     -0.00000
    373       5.4538     -0.00000
    374       5.4787     -0.00000
    375       5.5434     -0.00000
    376       5.5823     -0.00000
    377       5.5855     -0.00000
    378       5.5893     -0.00000
    379       5.6779     -0.00000
    380       5.6811     -0.00000
    381       5.6858     -0.00000
    382       5.6911     -0.00000
    383       5.7030     -0.00000
    384       5.7059     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.899  26.370  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.370  36.799  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.251   0.000  -0.000   7.924   0.000  -0.000
  0.000   0.000   0.000   4.251  -0.000   0.000   7.924  -0.000
  0.000   0.000  -0.000  -0.000   4.250  -0.000  -0.000   7.924
 -0.000  -0.000   7.924   0.000  -0.000  14.784   0.000  -0.000
  0.000   0.000   0.000   7.924  -0.000   0.000  14.784  -0.000
  0.000   0.000  -0.000  -0.000   7.924  -0.000  -0.000  14.783
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.059   0.001  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.003   0.001   0.000  -0.000  -0.000
  0.001   0.002   2.897  -0.003  -0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.003   2.893   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.937  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   20406.50082-28930.38405 20025.23116    62.75575   -19.74772   117.91460
  Hartree 27798.61880-21731.50968 27399.10804    40.68667   -18.84360    79.05819
  E(xc)   -2179.46287 -2172.74930 -2177.84251     0.07001     0.02809     0.10730
  Local  -55731.84443 43441.77494-54969.54696  -100.88486    38.75550  -193.21954
  n-local  2996.40971  3021.95818  2957.23260     0.73964    -0.29405     1.23405
  augment  -396.47002  -406.08212  -385.01988    -0.08564     0.03111    -0.17677
  Kinetic  6856.05807  6481.06903  6892.76068    -2.99496    -0.71900    -4.76917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       12.1611021    -33.5719818      4.2741301      0.2866227     -0.7896739      0.1486467
  in kB        5.3942560    -14.8914024      1.8958604      0.1271362     -0.3502728      0.0659347
  external PRESSURE =      -2.5337620 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.450E-02 0.272E+02 0.155E+01   0.148E-01 -.271E+02 -.159E+01   -.249E-01 -.637E-01 0.772E-01   -.157E-04 0.267E-03 0.433E-04
   -.339E-02 -.168E+02 0.169E+01   0.142E-01 0.167E+02 -.165E+01   -.249E-01 0.712E-01 -.793E-01   -.697E-05 -.227E-03 0.710E-04
   0.393E-01 0.272E+02 0.157E+01   -.210E-01 -.271E+02 -.148E+01   -.298E-01 -.550E-01 -.115E+00   0.927E-05 0.294E-03 0.568E-04
   0.414E-01 -.172E+02 0.672E+00   -.248E-01 0.171E+02 -.761E+00   -.291E-01 0.619E-01 0.113E+00   0.338E-05 -.251E-03 0.198E-04
   -.341E+01 -.111E+03 0.139E+02   0.282E+01 0.111E+03 -.101E+02   0.565E+00 0.939E+00 -.392E+01   -.145E-03 0.230E-03 -.228E-03
   -.218E+01 0.126E+03 0.500E+01   0.163E+01 -.125E+03 -.897E+01   0.508E+00 -.112E+01 0.402E+01   -.679E-04 -.176E-02 0.767E-03
   -.351E+01 -.107E+03 0.183E+02   0.279E+01 0.106E+03 -.219E+02   0.637E+00 0.114E+01 0.369E+01   0.253E-03 0.653E-03 0.152E-03
   -.352E+01 0.129E+03 -.188E+01   0.279E+01 -.128E+03 0.550E+01   0.718E+00 -.103E+01 -.368E+01   0.374E-03 0.555E-03 0.226E-03
   0.125E+00 0.119E+03 -.222E+00   -.164E+00 -.119E+03 -.199E+00   0.547E-01 0.512E+00 0.466E+00   -.467E-05 0.530E-03 0.620E-04
   0.173E+00 -.111E+03 0.977E+01   -.191E+00 0.112E+03 -.934E+01   0.236E-01 -.482E+00 -.481E+00   -.594E-05 -.374E-03 0.229E-04
   0.702E+00 0.116E+03 0.737E+01   -.689E+00 -.116E+03 -.690E+01   0.448E-03 0.589E+00 -.474E+00   0.875E-04 0.344E-03 0.678E-04
   0.768E+00 -.112E+03 -.112E+01   -.750E+00 0.113E+03 0.654E+00   0.146E-02 -.599E+00 0.473E+00   0.237E-04 -.233E-03 -.528E-04
   -.344E+00 -.594E+02 0.410E+01   0.346E+00 0.593E+02 -.398E+01   -.322E-01 0.114E+00 -.614E-02   -.212E-04 -.586E-03 0.675E-04
   -.331E+00 0.710E+02 0.130E+01   0.333E+00 -.709E+02 -.143E+01   -.317E-01 -.119E+00 0.259E-02   -.618E-05 0.685E-03 -.510E-04
   -.279E+00 -.577E+02 0.360E+01   0.274E+00 0.576E+02 -.366E+01   -.249E-01 0.933E-01 -.416E-01   0.127E-04 -.649E-03 -.309E-04
   -.281E+00 0.713E+02 0.663E+00   0.284E+00 -.712E+02 -.612E+00   -.302E-01 -.835E-01 0.407E-01   0.367E-04 0.599E-03 0.389E-04
   -.508E-02 0.272E+02 -.671E+00   0.173E-01 -.271E+02 0.603E+00   -.260E-01 -.547E-01 0.971E-01   -.109E-04 0.358E-03 -.250E-04
   -.100E-01 -.145E+02 0.347E+00   0.199E-01 0.144E+02 -.272E+00   -.243E-01 0.601E-01 -.101E+00   -.213E-04 -.278E-03 0.268E-04
   0.114E-02 0.272E+02 -.119E+01   0.641E-02 -.271E+02 0.127E+01   -.228E-01 -.525E-01 -.104E+00   0.367E-06 0.345E-03 -.300E-04
   0.142E-01 -.147E+02 0.123E+01   -.343E-02 0.147E+02 -.131E+01   -.243E-01 0.513E-01 0.105E+00   0.474E-05 -.255E-03 0.578E-04
   -.399E+01 -.981E+02 -.111E+02   0.339E+01 0.973E+02 0.147E+02   0.578E+00 0.900E+00 -.365E+01   -.158E-03 0.130E-02 0.116E-03
   -.288E+01 0.115E+03 0.545E+01   0.229E+01 -.114E+03 -.913E+01   0.561E+00 -.996E+00 0.372E+01   -.906E-04 -.166E-02 0.305E-03
   -.372E+01 -.106E+03 -.528E+01   0.304E+01 0.105E+03 0.164E+01   0.642E+00 0.103E+01 0.366E+01   0.156E-03 0.156E-02 0.355E-03
   -.290E+01 0.117E+03 -.702E+00   0.223E+01 -.116E+03 0.432E+01   0.634E+00 -.100E+01 -.366E+01   0.148E-03 -.133E-02 0.662E-04
   0.635E-01 0.114E+03 -.544E+01   -.888E-01 -.114E+03 0.498E+01   0.344E-01 0.568E+00 0.491E+00   -.216E-04 0.246E-03 -.135E-03
   -.115E+00 -.990E+02 0.472E+01   0.939E-01 0.995E+02 -.420E+01   0.306E-01 -.545E+00 -.536E+00   -.539E-04 -.406E-03 0.782E-04
   0.244E+00 0.115E+03 0.610E+00   -.250E+00 -.116E+03 -.143E+00   0.126E-01 0.561E+00 -.473E+00   -.485E-05 0.294E-03 0.228E-04
   0.410E+00 -.998E+02 0.268E+00   -.371E+00 0.100E+03 -.766E+00   -.249E-01 -.630E+00 0.505E+00   0.551E-04 -.517E-03 -.160E-04
   -.406E+00 -.557E+02 -.143E+01   0.403E+00 0.557E+02 0.150E+01   -.289E-01 0.503E-01 0.450E-01   -.194E-04 -.747E-03 -.200E-04
   -.326E+00 0.689E+02 0.221E+00   0.331E+00 -.688E+02 -.310E+00   -.328E-01 -.866E-01 -.125E-01   -.323E-05 0.754E-03 -.363E-04
   -.326E+00 -.569E+02 -.291E+01   0.331E+00 0.569E+02 0.284E+01   -.339E-01 0.612E-01 -.347E-01   0.536E-05 -.716E-03 -.949E-04
   -.308E+00 0.692E+02 0.134E+01   0.294E+00 -.691E+02 -.127E+01   -.247E-01 -.808E-01 0.253E-01   0.173E-04 0.698E-03 0.327E-04
   -.397E-02 0.271E+02 -.103E+01   0.156E-01 -.270E+02 0.953E+00   -.250E-01 -.625E-01 0.113E+00   -.555E-05 0.221E-03 -.617E-04
   -.899E-02 -.163E+02 -.187E+01   0.189E-01 0.163E+02 0.194E+01   -.238E-01 0.530E-01 -.104E+00   -.996E-05 -.339E-03 -.613E-04
   0.110E-01 0.270E+02 -.174E+00   -.252E-02 -.270E+02 0.257E+00   -.230E-01 -.378E-01 -.111E+00   -.235E-05 0.213E-03 -.315E-04
   -.289E-02 -.156E+02 -.211E+01   0.780E-02 0.156E+02 0.203E+01   -.207E-01 0.540E-01 0.113E+00   0.194E-05 -.333E-03 -.822E-04
   -.246E+01 -.123E+03 -.143E+02   0.186E+01 0.122E+03 0.180E+02   0.569E+00 0.963E+00 -.365E+01   -.325E-04 0.165E-02 -.450E-03
   -.238E+01 0.127E+03 -.180E+01   0.178E+01 -.126E+03 -.185E+01   0.563E+00 -.918E+00 0.365E+01   -.116E-04 -.145E-02 0.122E-03
   -.277E+01 -.126E+03 0.290E+01   0.209E+01 0.125E+03 -.652E+01   0.644E+00 0.990E+00 0.365E+01   0.879E-04 0.112E-02 -.144E-04
   -.274E+01 0.123E+03 -.128E+02   0.210E+01 -.122E+03 0.165E+02   0.614E+00 -.989E+00 -.368E+01   0.623E-04 -.162E-02 -.321E-03
   0.314E+00 0.120E+03 -.579E+01   -.319E+00 -.121E+03 0.528E+01   0.206E-01 0.527E+00 0.526E+00   0.250E-04 0.401E-03 -.511E-04
   0.129E+00 -.108E+03 -.304E+01   -.141E+00 0.109E+03 0.353E+01   0.197E-01 -.604E+00 -.515E+00   -.266E-04 -.102E-03 0.823E-04
   0.244E+00 0.120E+03 0.370E+01   -.246E+00 -.121E+03 -.317E+01   -.454E-03 0.637E+00 -.512E+00   0.611E-04 0.428E-03 0.380E-04
   0.145E+00 -.105E+03 -.108E+02   -.150E+00 0.106E+03 0.104E+02   0.109E-01 -.569E+00 0.495E+00   0.602E-05 -.146E-03 -.405E-04
   -.355E+00 -.615E+02 -.240E+01   0.351E+00 0.614E+02 0.247E+01   -.271E-01 0.800E-01 0.352E-01   0.140E-04 -.594E-03 0.254E-04
   -.346E+00 0.707E+02 -.172E+01   0.341E+00 -.706E+02 0.165E+01   -.250E-01 -.322E-01 -.607E-01   0.146E-06 0.728E-03 -.661E-06
   -.289E+00 -.624E+02 -.751E+00   0.278E+00 0.623E+02 0.669E+00   -.294E-01 0.124E+00 -.143E-01   0.159E-05 -.540E-03 0.129E-04
   -.278E+00 0.702E+02 -.190E+01   0.291E+00 -.701E+02 0.198E+01   -.403E-01 -.880E-01 0.273E-01   -.251E-04 0.768E-03 0.616E-04
   0.483E-02 0.271E+02 0.151E+01   0.461E-02 -.270E+02 -.159E+01   -.237E-01 -.456E-01 0.105E+00   0.168E-04 0.255E-03 0.295E-04
   0.694E-02 -.167E+02 0.172E+01   0.345E-02 0.167E+02 -.164E+01   -.244E-01 0.606E-01 -.104E+00   0.750E-05 -.238E-03 0.805E-04
   -.352E-01 0.271E+02 0.157E+01   0.394E-01 -.271E+02 -.148E+01   -.194E-01 -.560E-01 -.112E+00   -.928E-05 0.308E-03 0.678E-04
   -.390E-01 -.172E+02 0.671E+00   0.436E-01 0.171E+02 -.759E+00   -.198E-01 0.631E-01 0.112E+00   -.298E-05 -.273E-03 0.283E-04
   -.116E+01 -.113E+03 0.950E+01   0.525E+00 0.112E+03 -.591E+01   0.610E+00 0.984E+00 -.359E+01   0.159E-03 0.118E-02 -.488E-03
   -.155E+01 0.127E+03 0.112E+02   0.905E+00 -.126E+03 -.148E+02   0.602E+00 -.975E+00 0.358E+01   0.214E-04 -.580E-03 0.290E-03
   -.122E+01 -.104E+03 0.180E+02   0.700E+00 0.103E+03 -.217E+02   0.503E+00 0.111E+01 0.369E+01   -.224E-03 0.943E-03 0.258E-03
   -.494E+00 0.128E+03 -.195E+00   -.394E-01 -.127E+03 0.386E+01   0.552E+00 -.940E+00 -.364E+01   -.283E-03 0.198E-04 0.892E-04
   0.292E+00 0.117E+03 -.513E+00   -.307E+00 -.118E+03 -.117E-01   0.215E-01 0.636E+00 0.528E+00   -.529E-05 0.322E-03 -.108E-03
   0.374E+00 -.110E+03 0.996E+01   -.387E+00 0.110E+03 -.947E+01   0.151E-01 -.626E+00 -.505E+00   -.414E-05 -.267E-03 0.329E-04
   -.579E-01 0.116E+03 0.735E+01   0.500E-01 -.116E+03 -.689E+01   0.611E-02 0.574E+00 -.453E+00   -.992E-04 0.319E-03 0.100E-03
   -.292E+00 -.112E+03 -.109E+01   0.254E+00 0.113E+03 0.620E+00   0.408E-01 -.602E+00 0.486E+00   -.339E-04 -.198E-03 -.290E-04
   -.262E+00 -.593E+02 0.383E+01   0.268E+00 0.593E+02 -.377E+01   -.337E-01 0.109E+00 0.283E-01   0.181E-04 -.578E-03 0.862E-04
   -.317E+00 0.709E+02 0.159E+01   0.314E+00 -.708E+02 -.164E+01   -.281E-01 -.663E-01 -.504E-01   0.482E-05 0.569E-03 -.392E-04
   -.372E+00 -.576E+02 0.355E+01   0.367E+00 0.575E+02 -.362E+01   -.292E-01 0.110E+00 -.241E-01   -.150E-04 -.626E-03 -.401E-05
   -.391E+00 0.714E+02 0.636E+00   0.381E+00 -.713E+02 -.585E+00   -.262E-01 -.884E-01 0.444E-01   -.400E-04 0.622E-03 0.487E-04
   0.948E-02 0.272E+02 -.678E+00   0.801E-03 -.271E+02 0.606E+00   -.243E-01 -.588E-01 0.972E-01   0.128E-04 0.361E-03 -.321E-04
   0.120E-01 -.145E+02 0.342E+00   -.170E-02 0.144E+02 -.263E+00   -.242E-01 0.600E-01 -.103E+00   0.230E-04 -.279E-03 0.300E-04
   0.174E-02 0.272E+02 -.120E+01   0.110E-01 -.271E+02 0.128E+01   -.265E-01 -.576E-01 -.101E+00   -.456E-06 0.358E-03 -.259E-04
   -.117E-01 -.147E+02 0.124E+01   0.230E-01 0.147E+02 -.131E+01   -.250E-01 0.539E-01 0.104E+00   -.485E-05 -.246E-03 0.415E-04
   0.733E+00 -.101E+03 -.116E+02   -.132E+01 0.998E+02 0.153E+02   0.569E+00 0.963E+00 -.362E+01   0.178E-03 0.204E-02 -.203E-03
   -.924E+00 0.115E+03 0.651E+01   0.324E+00 -.115E+03 -.101E+02   0.576E+00 -.928E+00 0.362E+01   0.110E-03 -.224E-02 0.454E-03
   -.141E+01 -.102E+03 -.655E+01   0.781E+00 0.101E+03 0.291E+01   0.597E+00 0.102E+01 0.366E+01   -.109E-03 0.197E-02 0.403E-03
   -.205E+01 0.115E+03 0.738E+00   0.143E+01 -.115E+03 0.293E+01   0.580E+00 -.994E+00 -.369E+01   -.973E-04 -.153E-02 0.842E-04
   0.390E+00 0.114E+03 -.549E+01   -.407E+00 -.114E+03 0.500E+01   0.221E-01 0.586E+00 0.502E+00   0.126E-04 0.206E-03 -.134E-03
   0.612E+00 -.991E+02 0.447E+01   -.634E+00 0.997E+02 -.397E+01   0.223E-01 -.556E+00 -.506E+00   0.470E-04 -.276E-03 0.589E-04
   0.305E+00 0.115E+03 0.508E+00   -.305E+00 -.116E+03 -.491E-01   0.137E-02 0.560E+00 -.466E+00   -.717E-05 0.253E-03 0.252E-04
   0.194E+00 -.993E+02 0.478E+00   -.226E+00 0.100E+03 -.978E+00   0.466E-01 -.668E+00 0.517E+00   -.675E-04 -.419E-03 -.804E-04
   -.234E+00 -.557E+02 -.151E+01   0.235E+00 0.557E+02 0.157E+01   -.288E-01 0.154E-01 0.699E-01   0.181E-04 -.735E-03 -.211E-04
   -.271E+00 0.689E+02 0.231E+00   0.274E+00 -.688E+02 -.298E+00   -.311E-01 -.810E-01 -.327E-01   0.751E-06 0.757E-03 -.591E-04
   -.319E+00 -.568E+02 -.295E+01   0.311E+00 0.567E+02 0.288E+01   -.241E-01 0.645E-01 -.286E-01   -.748E-05 -.712E-03 -.887E-04
   -.341E+00 0.692E+02 0.135E+01   0.345E+00 -.691E+02 -.127E+01   -.285E-01 -.823E-01 0.263E-01   -.212E-04 0.714E-03 0.248E-04
   0.776E-02 0.271E+02 -.102E+01   0.301E-02 -.270E+02 0.948E+00   -.244E-01 -.603E-01 0.113E+00   0.486E-05 0.238E-03 -.535E-04
   0.120E-01 -.163E+02 -.187E+01   -.952E-04 0.163E+02 0.194E+01   -.254E-01 0.646E-01 -.982E-01   0.932E-05 -.332E-03 -.615E-04
   -.116E-01 0.270E+02 -.178E+00   0.230E-01 -.270E+02 0.260E+00   -.253E-01 -.393E-01 -.110E+00   0.402E-05 0.211E-03 -.215E-04
   0.452E-02 -.156E+02 -.211E+01   0.111E-01 0.156E+02 0.203E+01   -.279E-01 0.508E-01 0.115E+00   -.610E-06 -.333E-03 -.954E-04
   -.128E+01 -.124E+03 -.144E+02   0.695E+00 0.123E+03 0.180E+02   0.555E+00 0.978E+00 -.361E+01   0.522E-04 0.192E-02 -.531E-03
   -.176E+01 0.127E+03 -.951E+00   0.114E+01 -.126E+03 -.265E+01   0.567E+00 -.901E+00 0.361E+01   0.246E-04 -.165E-02 0.208E-03
   -.252E+01 -.125E+03 0.247E+01   0.190E+01 0.124E+03 -.609E+01   0.598E+00 0.961E+00 0.365E+01   -.510E-04 0.129E-02 0.607E-05
   -.213E+01 0.122E+03 -.126E+02   0.150E+01 -.122E+03 0.163E+02   0.606E+00 -.993E+00 -.369E+01   -.172E-04 -.167E-02 -.357E-03
   0.402E+00 0.120E+03 -.575E+01   -.385E+00 -.121E+03 0.525E+01   0.824E-03 0.538E+00 0.509E+00   -.352E-04 0.316E-03 0.355E-04
   0.476E+00 -.108E+03 -.298E+01   -.486E+00 0.109E+03 0.347E+01   0.135E-01 -.607E+00 -.496E+00   0.166E-04 -.718E-04 0.760E-04
   0.202E+00 0.120E+03 0.366E+01   -.243E+00 -.121E+03 -.314E+01   0.505E-01 0.620E+00 -.499E+00   -.727E-04 0.444E-03 0.819E-04
   0.307E+00 -.105E+03 -.111E+02   -.327E+00 0.105E+03 0.106E+02   0.262E-01 -.601E+00 0.521E+00   -.164E-04 -.906E-04 -.640E-04
   -.290E+00 -.615E+02 -.240E+01   0.287E+00 0.614E+02 0.246E+01   -.281E-01 0.760E-01 0.603E-01   -.167E-04 -.595E-03 0.323E-04
   -.338E+00 0.706E+02 -.167E+01   0.324E+00 -.706E+02 0.161E+01   -.219E-01 0.645E-02 -.843E-01   -.508E-05 0.753E-03 -.940E-05
   -.327E+00 -.623E+02 -.757E+00   0.342E+00 0.622E+02 0.679E+00   -.340E-01 0.111E+00 -.222E-01   -.445E-05 -.566E-03 0.373E-05
   -.297E+00 0.702E+02 -.191E+01   0.302E+00 -.701E+02 0.200E+01   -.328E-01 -.942E-01 0.293E-01   0.231E-04 0.775E-03 0.526E-04
   -.937E+02 -.685E+02 0.620E+01   0.967E+02 0.682E+02 -.679E+01   -.339E+01 0.258E+00 0.114E+01   -.313E-02 0.148E-02 0.242E-02
   -.304E+02 0.501E+03 -.639E+02   0.558E+02 -.507E+03 0.943E+02   -.249E+02 0.632E+01 -.303E+02   -.105E-02 -.540E-02 0.223E-02
   -.300E+02 0.510E+03 0.837E+02   0.543E+02 -.514E+03 -.114E+03   -.241E+02 0.433E+01 0.306E+02   0.282E-02 -.642E-03 -.371E-02
   -.318E+02 0.465E+03 -.819E+02   0.565E+02 -.470E+03 0.112E+03   -.248E+02 0.524E+01 -.304E+02   0.103E-02 -.542E-02 0.327E-02
   -.281E+02 0.475E+03 0.951E+02   0.526E+02 -.480E+03 -.126E+03   -.244E+02 0.452E+01 0.306E+02   0.201E-02 -.403E-02 -.157E-02
   -.286E+02 0.504E+03 -.940E+02   0.534E+02 -.509E+03 0.124E+03   -.249E+02 0.511E+01 -.303E+02   0.125E-02 -.401E-02 0.184E-02
   -.299E+02 0.485E+03 0.564E+02   0.549E+02 -.489E+03 -.863E+02   -.250E+02 0.489E+01 0.301E+02   0.156E-02 -.540E-02 -.336E-02
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   0.649E+01 0.572E+01 -.116E+02   -.658E+01 -.104E+02 0.147E+02   0.710E-01 0.469E+01 -.307E+01   -.549E-03 0.131E-02 0.772E-03
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   0.406E+02 -.843E+02 0.207E+01   -.469E+02 0.845E+02 0.915E+01   0.647E+01 -.170E+00 -.106E+02   -.323E-02 0.195E-02 0.415E-02
   -.108E+02 -.107E+03 -.129E+03   0.114E+02 0.110E+03 0.131E+03   -.440E+00 -.254E+01 -.216E+01   -.229E-02 -.534E-04 -.123E-02
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   0.102E+02 -.966E+02 0.118E+03   -.102E+02 0.995E+02 -.120E+03   0.971E-01 -.283E+01 0.216E+01   -.234E-02 -.383E-03 0.461E-02
   0.287E+02 -.366E+02 0.127E+03   -.291E+02 0.337E+02 -.129E+03   0.509E+00 0.277E+01 0.212E+01   -.208E-02 0.306E-02 0.469E-02
 -----------------------------------------------------------------------------------------------
   0.447E+03 -.882E+00 0.163E+01   0.266E-12 -.344E-11 0.227E-12   -.447E+03 0.918E+00 -.161E+01   0.547E-02 0.119E-01 0.209E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.013576     -0.001321      0.038979
      0.00000     12.39458      3.05075        -0.013041      0.015551     -0.040097
      1.93346     10.46111      5.78509        -0.010507     -0.011288     -0.027816
      1.93346     12.39458      1.68358        -0.011551      0.016398      0.023401
     -0.04701     18.13081      4.47724        -0.025098      0.095145     -0.053873
     -0.05356      4.73162      3.00033        -0.042255     -0.158463      0.048272
      1.89550     18.11254      5.76655        -0.086023      0.257860      0.043727
      1.88287      4.74730      1.71082        -0.011717     -0.210955     -0.058020
     -0.05057      6.60259      4.42729         0.016998     -0.038433      0.044379
     -0.04874     16.25675      3.04720         0.005939      0.045425     -0.056596
      1.88125      6.60969      5.76820         0.015101     -0.007046     -0.002747
      1.88091     16.24768      1.70110         0.020009      0.007184      0.010458
      0.00000     14.32804      4.41792        -0.028675      0.048247      0.111682
      0.00000      8.52765      3.05075        -0.028420     -0.035345     -0.118359
      1.93346     14.32804      5.78509        -0.028880      0.000661     -0.099791
      1.93346      8.52765      1.68358        -0.025998      0.005098      0.091265
      0.00000     10.46111      9.88659        -0.012719     -0.010978      0.028920
      0.00000     12.39458      8.51942        -0.013509      0.012138     -0.026069
      1.93346     10.46111     11.25376        -0.014288     -0.013556     -0.024040
      1.93346     12.39458      7.15225        -0.012450      0.012447      0.024547
     -0.05304     18.12393      9.92209        -0.019247      0.101487     -0.015408
     -0.04928      4.72982      8.48833        -0.019632     -0.126077      0.037725
      1.88119     18.12279     11.22700        -0.039056      0.185068      0.027643
      1.88380      4.73352      7.18325        -0.040544     -0.161196     -0.042959
     -0.04711      6.60869      9.90030         0.010083     -0.021138      0.023468
     -0.05045     16.24666      8.50869         0.010163      0.025054     -0.022994
      1.88629      6.60976     11.23785         0.007305     -0.020568     -0.005768
      1.88555     16.23863      7.17684         0.014882      0.015170      0.007451
      0.00000     14.32804      9.88659        -0.030913      0.001304      0.118128
      0.00000      8.52765      8.51942        -0.026431     -0.008816     -0.101693
      1.93346     14.32804     11.25376        -0.027911     -0.002178     -0.106218
      1.93346      8.52765      7.15225        -0.037943     -0.008405      0.097615
      0.00000     10.46111     15.35526        -0.012340     -0.010816      0.037830
      0.00000     12.39458     13.98809        -0.012902      0.014672     -0.030163
      1.93346     10.46111      0.31642        -0.013500      0.000081     -0.027704
      1.93346     12.39458     12.62092        -0.014814      0.011362      0.034425
     -0.04752     18.12469     15.38146        -0.033298      0.112963     -0.023556
     -0.04712      4.72902     13.95909        -0.038417     -0.091523      0.008482
      1.88418     18.12283      0.28362        -0.032518      0.147864      0.031103
      1.88520      4.73129     12.65192        -0.020725     -0.158840     -0.032022
     -0.05009      6.61103     15.36670         0.016342     -0.028281      0.020866
     -0.04941     16.24498     13.97217         0.009273      0.012825     -0.019724
      1.88464      6.61602      0.29259        -0.001312     -0.013894      0.012478
      1.88436     16.24397     12.63627         0.006449      0.012875      0.018262
      0.00000     14.32804     15.35526        -0.029515      0.003535      0.112869
      0.00000      8.52765     13.98809        -0.028790      0.011358     -0.128558
      1.93346     14.32804      0.31642        -0.039658      0.035756     -0.096121
      1.93346      8.52765     12.62092        -0.026790     -0.008493      0.111301
      3.86693     10.46111      4.41792        -0.013237      0.002523      0.020957
      3.86693     12.39458      3.05075        -0.012974      0.011609     -0.022416
      5.80039     10.46111      5.78509        -0.014164     -0.010751     -0.029813
      5.80039     12.39458      1.68358        -0.014193      0.016810      0.023889
      3.81808     18.11750      4.44590        -0.024206      0.107637     -0.001067
      3.81332      4.74158      3.02189        -0.040970     -0.094218      0.002720
      5.74397     18.11709      5.76444        -0.019010      0.174574      0.005820
      5.73993      4.74689      1.70692         0.019315     -0.103112      0.019809
      3.81718      6.61305      4.43703         0.007389     -0.002224      0.002642
      3.81966     16.24475      3.03097         0.003308     -0.002000     -0.013394
      5.75404      6.61030      5.76743        -0.000875     -0.017990      0.000496
      5.75662     16.24824      1.69941         0.003590      0.003796      0.016065
      3.86693     14.32804      4.41792        -0.026602      0.032748      0.088353
      3.86693      8.52765      3.05075        -0.030208     -0.001772     -0.100641
      5.80039     14.32804      5.78509        -0.032872      0.008098     -0.099513
      5.80039      8.52765      1.68358        -0.034749      0.007175      0.095682
      3.86693     10.46111      9.88659        -0.013021     -0.009560      0.025512
      3.86693     12.39458      8.51942        -0.012860      0.011788     -0.024283
      5.80039     10.46111     11.25376        -0.012737     -0.013135     -0.024206
      5.80039     12.39458      7.15225        -0.012757      0.014078      0.027697
      3.81361     18.12500      9.91746        -0.015752      0.111094     -0.001524
      3.81813      4.73059      8.48902        -0.023375     -0.091677      0.022301
      5.74576     18.12119     11.22596        -0.034636      0.169490      0.020337
      5.75170      4.73249      7.18199        -0.043302     -0.142607     -0.017627
      3.81984      6.60959      9.90153         0.005734     -0.017627      0.011678
      3.81885     16.24513      8.50954         0.000906      0.004183     -0.013553
      5.75421      6.60994     11.23734         0.002005     -0.022500     -0.007062
      5.74964     16.24214      7.17388         0.014988     -0.001993      0.017209
      3.86693     14.32804      9.88659        -0.026682     -0.005785      0.127875
      3.86693      8.52765      8.51942        -0.027572     -0.013252     -0.099740
      5.80039     14.32804     11.25376        -0.030654     -0.003769     -0.103494
      5.80039      8.52765      7.15225        -0.023368     -0.008946      0.102128
      3.86693     10.46111     15.35526        -0.012654     -0.010806      0.036816
      3.86693     12.39458     13.98809        -0.012475      0.013113     -0.028063
      5.80039     10.46111      0.31642        -0.012871      0.000887     -0.028453
      5.80039     12.39458     12.62092        -0.011343      0.012067      0.034931
      3.81781     18.12392     15.38025        -0.028849      0.117715     -0.012863
      3.82130      4.73021     13.95625        -0.046696     -0.084397      0.012158
      5.75119     18.12289      0.28084        -0.029579      0.146039      0.028377
      5.75401      4.73014     12.64974        -0.021587     -0.145192     -0.021760
      3.81555      6.61109     15.36376         0.018715     -0.008148      0.012188
      3.81759     16.24412     13.97141         0.004927      0.007562     -0.007641
      5.74755      6.61851      0.29008         0.010535     -0.035067      0.017208
      5.75091     16.24429     12.63634         0.007894      0.006348      0.024322
      3.86693     14.32804     15.35526        -0.029980      0.013127      0.118465
      3.86693      8.52765     13.98809        -0.034059      0.019597     -0.136993
      5.80039     14.32804      0.31642        -0.017665      0.032958     -0.099995
      5.80039      8.52765     12.62092        -0.027084     -0.013009      0.113925
      7.00582     24.98097      8.65222        -0.321761     -0.019906      0.545222
     -0.06345      3.13214      3.60101         0.435019      0.458398      0.164044
      1.86708      3.18089      1.03873         0.157107      0.110393      0.059101
     -0.06115      3.16089      9.15607        -0.003914      0.030500     -0.174322
      1.86233      3.17116      6.50149         0.083189      0.076505      0.117544
     -0.05995      3.16637     14.63512        -0.063547     -0.059917     -0.209896
      1.86873      3.16528     11.97909         0.061845      0.062384      0.136990
      3.80616      3.17971      3.69673        -0.062363     -0.080026     -0.197788
      5.74175      3.17015      1.06333         0.025276      0.017384      0.092614
      3.81277      3.16997      9.16921        -0.086195     -0.085245     -0.221099
      5.74009      3.16226      6.51807         0.044451      0.045343      0.140751
      3.81169      3.17231     14.64129        -0.096236     -0.108938     -0.232260
      5.73932      3.16146     11.98316         0.039672      0.044257      0.147056
     -0.06232     19.71761      3.85407         0.142554     -0.124322      0.049949
      1.87425     19.67957      6.44433         0.214456     -0.217573     -0.062822
     -0.06318     19.68721      9.24844        -0.021500      0.024874      0.163301
      1.86113     19.68551     11.90887         0.078922     -0.100244     -0.141033
     -0.05813     19.68829     14.70533        -0.066798      0.046188      0.215187
      1.86159     19.68682      0.96093         0.067837     -0.063609     -0.134745
      3.80384     19.67849      3.76939        -0.063246      0.083130      0.200860
      5.72983     19.69122      6.42226        -0.045476      0.007541     -0.185914
      3.81567     19.68532      9.23759        -0.086219      0.083509      0.206689
      5.73005     19.68770     11.89876         0.022962     -0.046864     -0.164129
      3.81072     19.68541     14.69977        -0.109761      0.080906      0.246659
      5.73589     19.68890      0.95223         0.042813     -0.041522     -0.148198
      7.02434      2.60155      3.11275        -0.384548     -0.198763     -0.025121
      1.23225      2.60034      1.50294        -0.057311      0.127629     -0.193475
      7.01802      2.59898      8.68900         0.055033      0.164319      0.303298
      1.21914      2.59581      6.96310        -0.007957      0.130593     -0.248395
      7.01469      2.59921     14.17725         0.113987      0.216902      0.342367
      1.21150      2.59738     12.43087         0.008976      0.136628     -0.265397
      3.14649      2.60441      3.25051         0.109321      0.236675      0.338705
      5.05691      2.62346      1.49902        -0.005111      0.091541     -0.269091
      3.14734      2.59677      8.72767         0.133043      0.238125      0.355422
      5.06890      2.60280      6.96086         0.026525      0.145141     -0.279703
      3.14585      2.60088     14.19663         0.150044      0.249232      0.364743
      5.07182      2.60106     12.43037         0.026833      0.141069     -0.279599
      7.02002     20.26552      4.33449        -0.069279     -0.076479     -0.202513
      1.24972     20.26222      5.97187        -0.104921     -0.083818      0.170635
      7.02360     20.26013      9.71370         0.079413     -0.187739     -0.311996
      1.22425     20.26269     11.44017        -0.003529     -0.133224      0.258622
      7.01372     20.25557     15.15934         0.120996     -0.226048     -0.346673
      1.21310     20.25722      0.49960         0.006520     -0.140102      0.261073
      3.14600     20.25603      4.21583         0.119188     -0.255274     -0.343389
      5.04478     20.24296      5.98617         0.091461     -0.204838      0.318069
      3.14679     20.26271      9.66803         0.132057     -0.248730     -0.351846
      5.06703     20.25226     11.44851         0.043355     -0.163637      0.291434
      3.14313     20.25651     15.14274         0.159973     -0.262915     -0.370526
      5.07215     20.25513      0.50655         0.033173     -0.157683      0.278520
      6.39990     27.07932     10.51659        -0.011064     -0.179648      0.047481
      5.79087     26.18580     11.91893        -0.271804      0.047945      0.322634
      7.53301     26.18921     11.55965         0.051630      0.012648      0.127109
      7.34418     23.52604     11.47396         0.030354     -0.031719      0.111834
      5.61919     23.74783     11.83830        -0.274067     -0.030910      0.307936
      6.10273     22.87965     10.37231         0.010834      0.159154      0.062985
      6.19447     27.19477      7.10181        -0.022036     -0.047563      0.015885
      6.91124     26.36470      5.70902         0.099909      0.020342     -0.201797
      5.14467     26.46525      5.87702        -0.268951      0.018767     -0.139972
      4.97077     23.93470      5.80197        -0.279292      0.021920     -0.145096
      6.73510     23.79223      5.63958         0.061856     -0.024769     -0.175615
      5.89635     22.99230      6.98379        -0.014953      0.030824      0.027242
      0.11194     26.22217      8.64220         0.107872     -0.104413     -0.031438
      7.66834     23.63867      8.56507         0.129898      0.101266     -0.028218
      6.31905     24.97542     10.29453         0.260966      0.165191     -1.476071
      6.07224     25.08713      7.18438         0.236532      0.048990      0.601929
      6.52123     26.15433     11.10841         0.175599      0.271545     -0.124286
      6.35012     23.73537     11.02709         0.159278     -0.413922     -0.062295
      6.07873     26.32985      6.43219         0.066676      0.053881      0.151627
      5.90882     23.90192      6.36599         0.103163     -0.126681      0.058769
 -----------------------------------------------------------------------------------
    total drift:                               -0.166483      0.048038      0.035027


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -894.6839339638 eV

  energy  without entropy=     -894.6975565318  energy(sigma->0) =     -894.68847482
 
 d Force = 0.1516679E+00[ 0.126E+00, 0.177E+00]  d Energy = 0.1516288E+00 0.391E-04
 d Force =-0.1257424E+03[-0.126E+03,-0.126E+03]  d Ewald  =-0.1257426E+03 0.203E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.151629  1 .order   -0.151668   -0.177367   -0.125969
  (g-gl).g = 0.644E+00      g.g   = 0.651E+00  gl.gl    = 0.604E+00
 g(Force)  = 0.651E+00   g(Stress)= 0.000E+00 ortho     =-0.277E-01
 gamma     =   1.06562
 trial     =   0.28556
 opt step  =   0.98542  (harmonic =   0.98542) maximal distance =0.06998200
 next E    =  -894.838336   (d E  =  -0.30603)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2334499E+00  (-0.1374997E+02)
 number of electron     595.9999835 magnetization 
 augmentation part       -4.8441286 magnetization 

  free energy =  -0.894450477701E+03  energy without entropy=  -0.894465329378E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4038339E+00  (-0.4538495E+00)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.8884763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8610
  0.8610

  free energy =  -0.894854311650E+03  energy without entropy=  -0.894869366623E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2161664E-01  (-0.9047484E-02)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.8934738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5049
  1.0369  1.9730

  free energy =  -0.894832695015E+03  energy without entropy=  -0.894847753159E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.7474072E-03  (-0.9940331E-02)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.9356863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3361
  2.0841  0.9621  0.9621

  free energy =  -0.894831947608E+03  energy without entropy=  -0.894847030557E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1736790E-02  (-0.2928580E-02)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.9174813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2863
  2.2380  1.0296  1.0296  0.8479

  free energy =  -0.894833684397E+03  energy without entropy=  -0.894848744908E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2435317E-03  (-0.3088487E-03)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.9055053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2764
  2.2768  1.0091  1.0091  1.0435  1.0435

  free energy =  -0.894833927929E+03  energy without entropy=  -0.894848969612E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1698355E-04  (-0.3744441E-04)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.9070184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3477
  2.4378  1.3988  1.3988  0.8271  1.0118  1.0118

  free energy =  -0.894833944913E+03  energy without entropy=  -0.894848984647E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.6781013E-04  (-0.2711532E-04)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.9080803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3150
  2.5381  1.4329  1.4329  1.0262  0.8776  0.9485  0.9485

  free energy =  -0.894834012723E+03  energy without entropy=  -0.894849052557E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3604383E-04  (-0.5327088E-05)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.9081632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3296
  2.5649  1.8732  1.0079  1.0079  1.0921  0.8791  1.1060  1.1060

  free energy =  -0.894834048767E+03  energy without entropy=  -0.894849088473E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.2861353E-04  (-0.2498747E-05)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.9080225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3190
  2.5942  2.0396  1.2346  1.2346  0.9785  0.9785  0.8747  0.9682  0.9682

  free energy =  -0.894834077380E+03  energy without entropy=  -0.894849116345E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.2173281E-04  (-0.1102759E-05)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.9078225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3905
  2.7530  2.5446  1.4250  1.4250  0.9029  0.9029  1.0129  1.0129  0.9627  0.9627

  free energy =  -0.894834099113E+03  energy without entropy=  -0.894849137318E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.1801102E-04  (-0.7662857E-06)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.9074336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4625
  3.3717  2.5359  1.5501  1.5501  1.1417  1.1417  0.9855  0.9855  0.9804  0.9804
  0.8639

  free energy =  -0.894834117124E+03  energy without entropy=  -0.894849154642E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1265293E-04  (-0.1193693E-05)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.9076062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4133
  3.4928  2.5326  1.4202  1.4202  1.1148  1.1148  0.9893  0.9893  1.1296  1.0271
  0.8643  0.8643

  free energy =  -0.894834129777E+03  energy without entropy=  -0.894849167515E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.2539469E-05  (-0.3349532E-06)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.9076062 magnetization 

  free energy =  -0.894834132316E+03  energy without entropy=  -0.894849169994E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.3262       2 -87.3254       3 -87.3185       4 -87.3185       5 -87.3726
       6 -87.3846       7 -87.3610       8 -87.3519       9 -87.2129      10 -87.2057
      11 -87.1927      12 -87.1946      13 -87.3235      14 -87.3288      15 -87.3190
      16 -87.3183      17 -87.3159      18 -87.3174      19 -87.3146      20 -87.3174
      21 -87.3667      22 -87.3716      23 -87.3702      24 -87.3709      25 -87.1946
      26 -87.1971      27 -87.1935      28 -87.1940      29 -87.3138      30 -87.3149
      31 -87.3121      32 -87.3136      33 -87.3166      34 -87.3154      35 -87.3166
      36 -87.3155      37 -87.3683      38 -87.3733      39 -87.3726      40 -87.3732
      41 -87.1958      42 -87.1929      43 -87.1911      44 -87.1932      45 -87.3147
      46 -87.3126      47 -87.3153      48 -87.3109      49 -87.3174      50 -87.3180
      51 -87.3194      52 -87.3185      53 -87.3715      54 -87.3601      55 -87.3707
      56 -87.3561      57 -87.1881      58 -87.1920      59 -87.1949      60 -87.1936
      61 -87.3182      62 -87.3166      63 -87.3202      64 -87.3184      65 -87.3157
      66 -87.3172      67 -87.3159      68 -87.3178      69 -87.3749      70 -87.3742
      71 -87.3691      72 -87.3740      73 -87.1928      74 -87.1880      75 -87.1951
      76 -87.1941      77 -87.3100      78 -87.3144      79 -87.3125      80 -87.3158
      81 -87.3165      82 -87.3163      83 -87.3164      84 -87.3155      85 -87.3720
      86 -87.3723      87 -87.3706      88 -87.3771      89 -87.1877      90 -87.1906
      91 -87.1874      92 -87.1916      93 -87.3153      94 -87.3088      95 -87.3152
      96 -87.3144      97 -87.2795      98 -74.3142      99 -74.3322     100 -74.3635
     101 -74.3566     102 -74.3640     103 -74.3612     104 -74.3542     105 -74.3582
     106 -74.3708     107 -74.3628     108 -74.3678     109 -74.3683     110 -74.3387
     111 -74.3186     112 -74.3516     113 -74.3436     114 -74.3586     115 -74.3560
     116 -74.3652     117 -74.3699     118 -74.3681     119 -74.3552     120 -74.3636
     121 -74.3521     122 -39.0862     123 -38.3580     124 -38.4932     125 -38.5113
     126 -38.5221     127 -38.5368     128 -38.5119     129 -38.4699     130 -38.5563
     131 -38.5224     132 -38.5533     133 -38.5440     134 -38.5241     135 -38.5344
     136 -38.5097     137 -38.5073     138 -38.5240     139 -38.5367     140 -38.5530
     141 -38.5188     142 -38.5529     143 -38.5171     144 -38.5562     145 -38.5393
     146 -35.8646     147 -35.7081     148 -35.4791     149 -35.5031     150 -35.7509
     151 -35.9727     152 -36.0840     153 -35.4648     154 -35.6285     155 -35.6416
     156 -35.4762     157 -36.0551     158 -34.2513     159 -34.2454     160 -66.9309
     161 -67.0389     162 -52.9886     163 -53.0325     164 -53.0341     165 -53.0291
 
 
 
 E-fermi :   1.9243     XC(G=0):  -6.8432     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8702      2.00000
      2     -18.8045      2.00000
      3     -18.7995      2.00000
      4     -18.7766      2.00000
      5     -18.7758      2.00000
      6     -18.7675      2.00000
      7     -18.6655      2.00000
      8     -18.6245      2.00000
      9     -18.6211      2.00000
     10     -18.6199      2.00000
     11     -18.6189      2.00000
     12     -18.6183      2.00000
     13     -18.6152      2.00000
     14     -18.6120      2.00000
     15     -18.6068      2.00000
     16     -18.5976      2.00000
     17     -18.5968      2.00000
     18     -18.5704      2.00000
     19     -18.5280      2.00000
     20     -18.5223      2.00000
     21     -18.5104      2.00000
     22     -18.5079      2.00000
     23     -18.4792      2.00000
     24     -18.4757      2.00000
     25     -16.5053      2.00000
     26     -16.2593      2.00000
     27     -11.5466      2.00000
     28     -11.4413      2.00000
     29      -9.9362      2.00000
     30      -9.6256      2.00000
     31      -9.6025      2.00000
     32      -9.4685      2.00000
     33      -9.4668      2.00000
     34      -9.1840      2.00000
     35      -9.1800      2.00000
     36      -9.1024      2.00000
     37      -9.0252      2.00000
     38      -8.7189      2.00000
     39      -8.7163      2.00000
     40      -8.4369      2.00000
     41      -8.2029      2.00000
     42      -8.2015      2.00000
     43      -8.0924      2.00000
     44      -8.0899      2.00000
     45      -7.9756      2.00000
     46      -7.9700      2.00000
     47      -7.9631      2.00000
     48      -7.9629      2.00000
     49      -7.7848      2.00000
     50      -7.7828      2.00000
     51      -7.7824      2.00000
     52      -7.7801      2.00000
     53      -7.7546      2.00000
     54      -7.7482      2.00000
     55      -7.7477      2.00000
     56      -7.7258      2.00000
     57      -7.7254      2.00000
     58      -7.7196      2.00000
     59      -7.7162      2.00000
     60      -7.6087      2.00000
     61      -7.6083      2.00000
     62      -7.6053      2.00000
     63      -7.6008      2.00000
     64      -7.4050      2.00000
     65      -7.3955      2.00000
     66      -7.3061      2.00000
     67      -7.3029      2.00000
     68      -7.2967      2.00000
     69      -7.2907      2.00000
     70      -7.0997      2.00000
     71      -7.0390      2.00000
     72      -6.9551      2.00000
     73      -6.9427      2.00000
     74      -6.8753      2.00000
     75      -6.8708      2.00000
     76      -6.8644      2.00000
     77      -6.8591      2.00000
     78      -6.6891      2.00000
     79      -6.6847      2.00000
     80      -6.5842      2.00000
     81      -6.5790      2.00000
     82      -6.5545      2.00000
     83      -6.5463      2.00000
     84      -6.4842      2.00000
     85      -6.3785      2.00000
     86      -6.3696      2.00000
     87      -6.2973      2.00000
     88      -6.2947      2.00000
     89      -6.2909      2.00000
     90      -6.2868      2.00000
     91      -6.0758      2.00000
     92      -5.7793      2.00000
     93      -5.6741      2.00000
     94      -5.6465      2.00000
     95      -5.6401      2.00000
     96      -5.6342      2.00000
     97      -5.6271      2.00000
     98      -5.5964      2.00000
     99      -5.5954      2.00000
    100      -5.5945      2.00000
    101      -5.5915      2.00000
    102      -5.5609      2.00000
    103      -5.5539      2.00000
    104      -5.3596      2.00000
    105      -5.3587      2.00000
    106      -5.2785      2.00000
    107      -5.2549      2.00000
    108      -4.9951      2.00000
    109      -4.9934      2.00000
    110      -4.9933      2.00000
    111      -4.9904      2.00000
    112      -4.9866      2.00000
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    313       3.7683     -0.00000
    314       3.7689     -0.00000
    315       3.9586     -0.00000
    316       3.9649     -0.00000
    317       3.9660     -0.00000
    318       3.9669     -0.00000
    319       4.0099     -0.00000
    320       4.0109     -0.00000
    321       4.0117     -0.00000
    322       4.0173     -0.00000
    323       4.0186     -0.00000
    324       4.0198     -0.00000
    325       4.2265     -0.00000
    326       4.2293     -0.00000
    327       4.2333     -0.00000
    328       4.2371     -0.00000
    329       4.4840     -0.00000
    330       4.4867     -0.00000
    331       4.4872     -0.00000
    332       4.4886     -0.00000
    333       4.5430     -0.00000
    334       4.5432     -0.00000
    335       4.6182     -0.00000
    336       4.6187     -0.00000
    337       4.6741     -0.00000
    338       4.6842     -0.00000
    339       4.7967     -0.00000
    340       4.8068     -0.00000
    341       4.8105     -0.00000
    342       4.8157     -0.00000
    343       4.8161     -0.00000
    344       4.8241     -0.00000
    345       4.8660     -0.00000
    346       4.8669     -0.00000
    347       4.8676     -0.00000
    348       4.8708     -0.00000
    349       4.9339     -0.00000
    350       4.9426     -0.00000
    351       5.1550     -0.00000
    352       5.1592     -0.00000
    353       5.1621     -0.00000
    354       5.1623     -0.00000
    355       5.1993     -0.00000
    356       5.2076     -0.00000
    357       5.2136     -0.00000
    358       5.2331     -0.00000
    359       5.2384     -0.00000
    360       5.3061     -0.00000
    361       5.3075     -0.00000
    362       5.3453     -0.00000
    363       5.3596     -0.00000
    364       5.3609     -0.00000
    365       5.3615     -0.00000
    366       5.3623     -0.00000
    367       5.3865     -0.00000
    368       5.4304     -0.00000
    369       5.4386     -0.00000
    370       5.4415     -0.00000
    371       5.4612     -0.00000
    372       5.4800     -0.00000
    373       5.4919     -0.00000
    374       5.4949     -0.00000
    375       5.5231     -0.00000
    376       5.5679     -0.00000
    377       5.6237     -0.00000
    378       5.6304     -0.00000
    379       5.7064     -0.00000
    380       5.7194     -0.00000
    381       5.7230     -0.00000
    382       5.7320     -0.00000
    383       5.7444     -0.00000
    384       5.7474     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.893  26.362  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.362  36.788  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.250   0.000  -0.000   7.923   0.000  -0.000
  0.000   0.000   0.000   4.250  -0.000   0.000   7.923  -0.000
  0.000   0.000  -0.000  -0.000   4.250  -0.000  -0.000   7.922
 -0.000  -0.000   7.923   0.000  -0.000  14.781   0.000  -0.000
  0.000   0.000   0.000   7.923  -0.000   0.000  14.781  -0.000
  0.000   0.000  -0.000  -0.000   7.922  -0.000  -0.000  14.780
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.880   0.002  -0.003   0.001   0.000   0.000  -0.000
  0.001   0.002   2.898  -0.003  -0.000  -0.649   0.000  -0.000
 -0.001  -0.003  -0.003   2.893   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.937  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   20716.93641-29299.43031 20392.88245    65.58746   -14.73630   118.59476
  Hartree 28105.94283-22080.53138 27757.63832    41.16088   -19.99438    78.87717
  E(xc)   -2180.37847 -2173.31916 -2178.79291     0.08179     0.01923     0.11423
  Local  -56347.31574 44165.71603-55705.92879  -103.47569    36.67879  -192.79755
  n-local  3001.21697  3017.94391  2960.30523     0.65543    -0.08404     0.73934
  augment  -396.68168  -406.13774  -384.52982    -0.11235    -0.04965    -0.17309
  Kinetic  6852.34695  6485.61710  6902.52027    -3.42420    -1.27239    -4.32367
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       14.4182753    -27.7905356      6.4457619      0.4733206      0.5612666      1.0311905
  in kB        6.3954621    -12.3269472      2.8591233      0.2099491      0.2489590      0.4574014
  external PRESSURE =      -1.0241206 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.536E-02 0.272E+02 0.154E+01   0.161E-01 -.271E+02 -.159E+01   -.264E-01 -.639E-01 0.837E-01   -.352E-05 -.484E-04 0.589E-05
   -.504E-02 -.167E+02 0.167E+01   0.158E-01 0.167E+02 -.161E+01   -.262E-01 0.692E-01 -.862E-01   -.196E-05 0.415E-04 -.290E-04
   0.444E-01 0.272E+02 0.156E+01   -.254E-01 -.271E+02 -.146E+01   -.313E-01 -.541E-01 -.120E+00   0.270E-06 -.288E-04 0.397E-04
   0.463E-01 -.171E+02 0.662E+00   -.294E-01 0.170E+02 -.763E+00   -.305E-01 0.624E-01 0.118E+00   0.388E-06 0.212E-04 -.543E-04
   -.255E+01 -.113E+03 0.114E+02   0.196E+01 0.113E+03 -.783E+01   0.617E+00 0.824E+00 -.377E+01   0.523E-05 -.122E-04 -.145E-03
   -.223E+01 0.129E+03 0.587E+01   0.164E+01 -.128E+03 -.974E+01   0.514E+00 -.144E+01 0.412E+01   -.342E-04 0.114E-02 -.312E-03
   -.224E+01 -.109E+03 0.207E+02   0.156E+01 0.109E+03 -.241E+02   0.576E+00 0.105E+01 0.356E+01   0.559E-04 0.452E-03 0.307E-03
   -.205E+01 0.131E+03 -.504E+01   0.141E+01 -.130E+03 0.833E+01   0.657E+00 -.758E+00 -.344E+01   0.935E-04 -.477E-03 -.415E-03
   0.146E+00 0.119E+03 -.314E-03   -.166E+00 -.119E+03 -.488E+00   0.567E-01 0.540E+00 0.353E+00   -.320E-04 0.148E-03 -.649E-04
   0.216E+00 -.111E+03 0.949E+01   -.225E+00 0.112E+03 -.897E+01   0.247E-01 -.534E+00 -.408E+00   -.962E-05 -.109E-03 -.707E-05
   0.911E+00 0.116E+03 0.726E+01   -.889E+00 -.117E+03 -.670E+01   -.351E-01 0.703E+00 -.398E+00   0.142E-04 0.151E-03 -.875E-04
   0.897E+00 -.112E+03 -.996E+00   -.877E+00 0.113E+03 0.443E+00   -.253E-01 -.675E+00 0.414E+00   0.134E-04 -.108E-03 0.522E-04
   -.361E+00 -.596E+02 0.396E+01   0.364E+00 0.595E+02 -.388E+01   -.364E-01 0.153E+00 -.436E-02   -.101E-04 0.321E-04 -.153E-04
   -.355E+00 0.713E+02 0.133E+01   0.354E+00 -.712E+02 -.144E+01   -.324E-01 -.184E+00 0.224E-01   -.194E-04 -.664E-04 0.560E-05
   -.273E+00 -.579E+02 0.356E+01   0.267E+00 0.577E+02 -.362E+01   -.268E-01 0.160E+00 -.128E-01   0.423E-05 -.394E-05 0.149E-04
   -.270E+00 0.715E+02 0.671E+00   0.276E+00 -.714E+02 -.623E+00   -.351E-01 -.152E+00 0.975E-02   0.442E-05 -.277E-05 -.868E-05
   -.478E-02 0.272E+02 -.672E+00   0.183E-01 -.271E+02 0.590E+00   -.284E-01 -.537E-01 0.102E+00   -.265E-05 0.640E-04 0.609E-04
   -.169E-01 -.145E+02 0.348E+00   0.268E-01 0.144E+02 -.256E+00   -.257E-01 0.613E-01 -.109E+00   -.340E-05 -.136E-04 0.704E-04
   0.250E-02 0.272E+02 -.119E+01   0.630E-02 -.271E+02 0.128E+01   -.254E-01 -.498E-01 -.111E+00   -.346E-06 0.770E-04 0.230E-04
   0.164E-01 -.147E+02 0.122E+01   -.521E-02 0.147E+02 -.131E+01   -.258E-01 0.535E-01 0.109E+00   0.330E-07 0.148E-04 0.754E-04
   -.327E+01 -.100E+03 -.136E+02   0.267E+01 0.993E+02 0.169E+02   0.607E+00 0.777E+00 -.349E+01   0.292E-04 0.204E-03 -.832E-04
   -.218E+01 0.116E+03 0.808E+01   0.160E+01 -.115E+03 -.115E+02   0.590E+00 -.789E+00 0.359E+01   -.104E-04 0.245E-03 -.160E-03
   -.285E+01 -.108E+03 -.267E+01   0.218E+01 0.107E+03 -.699E+00   0.642E+00 0.896E+00 0.350E+01   0.236E-04 0.354E-03 0.516E-04
   -.194E+01 0.119E+03 -.313E+01   0.128E+01 -.118E+03 0.649E+01   0.630E+00 -.817E+00 -.353E+01   0.617E-04 -.106E-03 -.232E-03
   0.101E+00 0.114E+03 -.514E+01   -.117E+00 -.114E+03 0.460E+01   0.281E-01 0.675E+00 0.381E+00   -.752E-05 0.289E-03 -.644E-04
   -.119E+00 -.988E+02 0.455E+01   0.980E-01 0.995E+02 -.395E+01   0.403E-01 -.685E+00 -.430E+00   -.790E-05 -.173E-03 -.787E-04
   0.259E+00 0.115E+03 0.409E+00   -.266E+00 -.116E+03 0.144E+00   0.145E-01 0.683E+00 -.379E+00   0.114E-04 0.285E-03 -.280E-04
   0.478E+00 -.997E+02 0.535E+00   -.436E+00 0.100E+03 -.112E+01   -.109E-01 -.761E+00 0.421E+00   0.172E-04 -.120E-03 -.264E-04
   -.425E+00 -.560E+02 -.139E+01   0.425E+00 0.559E+02 0.145E+01   -.336E-01 0.132E+00 0.826E-02   -.543E-05 -.162E-03 -.244E-04
   -.342E+00 0.691E+02 0.209E+00   0.348E+00 -.690E+02 -.284E+00   -.369E-01 -.159E+00 0.146E-01   -.774E-05 0.133E-03 0.182E-05
   -.337E+00 -.571E+02 -.289E+01   0.342E+00 0.570E+02 0.282E+01   -.368E-01 0.125E+00 -.549E-02   0.183E-05 -.204E-03 0.982E-06
   -.269E+00 0.694E+02 0.133E+01   0.261E+00 -.693E+02 -.126E+01   -.295E-01 -.131E+00 0.500E-02   0.291E-05 0.486E-04 -.326E-04
   -.148E-02 0.271E+02 -.102E+01   0.126E-01 -.270E+02 0.931E+00   -.259E-01 -.598E-01 0.121E+00   -.291E-05 0.292E-04 -.565E-04
   -.102E-01 -.163E+02 -.185E+01   0.208E-01 0.162E+02 0.194E+01   -.256E-01 0.571E-01 -.107E+00   -.238E-05 -.631E-04 -.526E-04
   0.138E-01 0.270E+02 -.163E+00   -.450E-02 -.270E+02 0.255E+00   -.252E-01 -.403E-01 -.112E+00   0.147E-05 -.351E-05 -.684E-04
   0.427E-03 -.156E+02 -.209E+01   0.711E-02 0.156E+02 0.200E+01   -.242E-01 0.542E-01 0.120E+00   0.496E-06 -.725E-04 -.128E-04
   -.180E+01 -.125E+03 -.167E+02   0.119E+01 0.124E+03 0.201E+02   0.594E+00 0.825E+00 -.352E+01   0.155E-04 0.624E-04 0.858E-04
   -.170E+01 0.128E+03 0.626E+00   0.109E+01 -.128E+03 -.402E+01   0.580E+00 -.762E+00 0.353E+01   0.197E-04 0.189E-03 -.949E-04
   -.186E+01 -.128E+03 0.517E+01   0.120E+01 0.127E+03 -.856E+01   0.647E+00 0.844E+00 0.354E+01   0.151E-04 0.384E-04 0.112E-03
   -.194E+01 0.125E+03 -.152E+02   0.132E+01 -.124E+03 0.186E+02   0.626E+00 -.815E+00 -.355E+01   0.507E-04 -.304E-03 -.128E-03
   0.403E+00 0.120E+03 -.548E+01   -.401E+00 -.121E+03 0.490E+01   0.125E-01 0.656E+00 0.400E+00   -.554E-05 0.281E-03 0.135E-03
   0.140E+00 -.108E+03 -.326E+01   -.148E+00 0.109E+03 0.384E+01   0.302E-01 -.708E+00 -.410E+00   0.192E-05 -.222E-03 0.481E-04
   0.384E+00 0.120E+03 0.339E+01   -.379E+00 -.121E+03 -.278E+01   -.505E-02 0.787E+00 -.399E+00   0.229E-04 0.160E-03 0.122E-03
   0.162E+00 -.105E+03 -.106E+02   -.166E+00 0.106E+03 0.100E+02   0.177E-01 -.694E+00 0.416E+00   0.857E-05 -.220E-03 0.708E-05
   -.372E+00 -.617E+02 -.237E+01   0.370E+00 0.616E+02 0.243E+01   -.318E-01 0.147E+00 0.143E-01   -.141E-06 -.131E-03 -.475E-05
   -.341E+00 0.709E+02 -.178E+01   0.339E+00 -.708E+02 0.171E+01   -.304E-01 -.119E+00 -.176E-01   -.552E-05 0.213E-03 0.272E-04
   -.253E+00 -.624E+02 -.665E+00   0.248E+00 0.623E+02 0.602E+00   -.345E-01 0.154E+00 -.117E-01   0.499E-05 -.486E-04 0.297E-04
   -.291E+00 0.704E+02 -.190E+01   0.307E+00 -.703E+02 0.198E+01   -.454E-01 -.151E+00 -.157E-02   0.436E-05 0.243E-03 -.633E-05
   0.453E-02 0.271E+02 0.150E+01   0.507E-02 -.271E+02 -.160E+01   -.250E-01 -.427E-01 0.111E+00   0.355E-05 -.506E-04 0.678E-05
   0.846E-02 -.167E+02 0.170E+01   0.267E-02 0.166E+02 -.160E+01   -.257E-01 0.623E-01 -.110E+00   0.133E-05 0.420E-04 -.301E-04
   -.402E-01 0.272E+02 0.156E+01   0.446E-01 -.271E+02 -.147E+01   -.206E-01 -.568E-01 -.117E+00   -.172E-05 -.327E-04 0.400E-04
   -.444E-01 -.171E+02 0.661E+00   0.497E-01 0.170E+02 -.762E+00   -.214E-01 0.659E-01 0.118E+00   -.150E-05 0.190E-04 -.531E-04
   -.519E+00 -.115E+03 0.713E+01   -.128E+00 0.114E+03 -.377E+01   0.669E+00 0.836E+00 -.348E+01   0.135E-04 -.107E-03 -.609E-04
   -.708E+00 0.129E+03 0.133E+02   0.641E-01 -.128E+03 -.166E+02   0.630E+00 -.869E+00 0.349E+01   0.332E-05 0.712E-03 -.232E-03
   -.521E+00 -.106E+03 0.202E+02   -.118E-01 0.105E+03 -.236E+02   0.580E+00 0.996E+00 0.357E+01   -.437E-04 -.553E-03 -.215E-03
   0.101E+00 0.129E+03 -.289E+01   -.658E+00 -.129E+03 0.625E+01   0.655E+00 -.783E+00 -.346E+01   -.648E-04 0.977E-03 0.345E-03
   0.272E+00 0.117E+03 -.201E+00   -.294E+00 -.118E+03 -.397E+00   0.404E-01 0.773E+00 0.414E+00   0.215E-04 0.139E-03 -.423E-04
   0.347E+00 -.110E+03 0.955E+01   -.360E+00 0.110E+03 -.900E+01   0.168E-01 -.741E+00 -.391E+00   0.910E-05 -.969E-04 -.565E-05
   -.201E+00 0.116E+03 0.726E+01   0.186E+00 -.116E+03 -.671E+01   0.428E-01 0.686E+00 -.399E+00   -.130E-04 0.156E-03 -.893E-04
   -.428E+00 -.112E+03 -.993E+00   0.388E+00 0.113E+03 0.431E+00   0.952E-01 -.663E+00 0.433E+00   -.174E-04 -.101E-03 0.638E-04
   -.281E+00 -.595E+02 0.378E+01   0.284E+00 0.594E+02 -.373E+01   -.354E-01 0.171E+00 0.285E-02   0.933E-05 0.421E-04 -.124E-04
   -.341E+00 0.711E+02 0.154E+01   0.338E+00 -.710E+02 -.159E+01   -.320E-01 -.142E+00 -.121E-01   0.162E-04 -.664E-04 0.144E-05
   -.421E+00 -.578E+02 0.358E+01   0.413E+00 0.576E+02 -.364E+01   -.316E-01 0.162E+00 -.105E-01   -.753E-05 0.216E-04 0.231E-04
   -.438E+00 0.715E+02 0.652E+00   0.425E+00 -.714E+02 -.610E+00   -.279E-01 -.153E+00 0.174E-01   -.749E-05 -.400E-04 -.944E-05
   0.942E-02 0.272E+02 -.684E+00   0.917E-03 -.271E+02 0.596E+00   -.251E-01 -.523E-01 0.106E+00   0.188E-05 0.622E-04 0.616E-04
   0.191E-01 -.145E+02 0.340E+00   -.817E-02 0.144E+02 -.245E+00   -.255E-01 0.613E-01 -.110E+00   0.231E-05 -.120E-04 0.686E-04
   -.254E-03 0.272E+02 -.120E+01   0.122E-01 -.271E+02 0.128E+01   -.267E-01 -.585E-01 -.104E+00   -.436E-06 0.765E-04 0.231E-04
   -.146E-01 -.147E+02 0.122E+01   0.264E-01 0.147E+02 -.131E+01   -.264E-01 0.539E-01 0.107E+00   -.973E-06 0.224E-04 0.732E-04
   0.123E+01 -.103E+03 -.140E+02   -.183E+01 0.102E+03 0.174E+02   0.607E+00 0.895E+00 -.349E+01   -.260E-04 -.159E-04 0.337E-04
   -.341E+00 0.117E+03 0.878E+01   -.269E+00 -.117E+03 -.121E+02   0.618E+00 -.803E+00 0.355E+01   0.364E-05 0.221E-03 -.186E-03
   -.652E+00 -.104E+03 -.408E+01   0.276E-01 0.103E+03 0.683E+00   0.614E+00 0.902E+00 0.352E+01   -.146E-05 0.126E-03 -.488E-04
   -.140E+01 0.117E+03 -.172E+01   0.780E+00 -.116E+03 0.513E+01   0.601E+00 -.841E+00 -.357E+01   -.351E-04 0.308E-03 -.205E-04
   0.368E+00 0.114E+03 -.520E+01   -.386E+00 -.114E+03 0.464E+01   0.262E-01 0.699E+00 0.388E+00   0.224E-05 0.267E-03 -.672E-04
   0.643E+00 -.990E+02 0.424E+01   -.658E+00 0.996E+02 -.367E+01   0.117E-01 -.712E+00 -.397E+00   0.430E-05 -.169E-03 -.853E-04
   0.306E+00 0.115E+03 0.334E+00   -.304E+00 -.116E+03 0.213E+00   0.147E-01 0.682E+00 -.382E+00   -.121E-04 0.290E-03 -.238E-04
   0.114E+00 -.993E+02 0.765E+00   -.148E+00 0.100E+03 -.135E+01   0.673E-01 -.741E+00 0.410E+00   -.187E-04 -.172E-03 -.598E-04
   -.244E+00 -.560E+02 -.144E+01   0.242E+00 0.559E+02 0.150E+01   -.318E-01 0.103E+00 0.248E-01   0.331E-05 -.154E-03 -.245E-04
   -.292E+00 0.691E+02 0.167E+00   0.291E+00 -.690E+02 -.230E+00   -.317E-01 -.153E+00 0.663E-02   0.531E-05 0.126E-03 0.557E-06
   -.350E+00 -.570E+02 -.291E+01   0.338E+00 0.569E+02 0.285E+01   -.249E-01 0.128E+00 -.325E-02   -.486E-05 -.202E-03 0.939E-06
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 -----------------------------------------------------------------------------------------------
   0.461E+03 -.714E+00 0.165E+01   -.242E-12 0.267E-11 0.341E-12   -.461E+03 0.751E+00 -.153E+01   0.557E-02 0.112E-01 0.128E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.014691      0.000753      0.029229
      0.00000     12.39458      3.05075        -0.014490      0.012571     -0.029969
      1.93346     10.46111      5.78509        -0.011462     -0.010058     -0.021351
      1.93346     12.39458      1.68358        -0.012660      0.014802      0.015599
     -0.05537     18.12045      4.47950         0.027938      0.048904     -0.166582
     -0.05769      4.74502      2.99506        -0.082934     -0.343923      0.247600
      1.88954     18.10534      5.76232        -0.104210      0.189078      0.161361
      1.87720      4.75317      1.71435         0.013220     -0.053983     -0.151750
     -0.05462      6.60494      4.43940         0.037251     -0.023709     -0.135346
     -0.05189     16.25398      3.03634         0.016222      0.026469      0.110658
      1.88044      6.60748      5.76193        -0.012360      0.059008      0.162927
      1.88042     16.24752      1.70705        -0.004179     -0.031935     -0.139649
      0.00000     14.32804      4.41792        -0.031875      0.063161      0.080963
      0.00000      8.52765      3.05075        -0.032980     -0.053603     -0.086802
      1.93346     14.32804      5.78509        -0.031436      0.027703     -0.066688
      1.93346      8.52765      1.68358        -0.028830     -0.026476      0.057085
      0.00000     10.46111      9.88659        -0.013894     -0.008873      0.018258
      0.00000     12.39458      8.51942        -0.014866      0.011198     -0.017388
      1.93346     10.46111     11.25376        -0.015622     -0.012764     -0.017514
      1.93346     12.39458      7.15225        -0.013683      0.011294      0.016746
     -0.06025     18.11349      9.92574         0.009443      0.049643     -0.114259
     -0.05560      4.73885      8.48253         0.004780     -0.015780      0.175666
      1.87468     18.11432     11.22215        -0.026046      0.102001      0.126065
      1.87758      4.74153      7.18894        -0.028473     -0.060329     -0.174437
     -0.05055      6.60732      9.91071         0.013020      0.032139     -0.163403
     -0.05338     16.24891      8.49866         0.020276     -0.056492      0.167925
      1.88346      6.60720     11.23064         0.009199      0.042898      0.172923
      1.88246     16.24117      7.18372         0.032068     -0.049021     -0.166643
      0.00000     14.32804      9.88659        -0.033046      0.036886      0.075460
      0.00000      8.52765      8.51942        -0.030316     -0.042939     -0.061158
      1.93346     14.32804     11.25376        -0.031049      0.024626     -0.073606
      1.93346      8.52765      7.15225        -0.036326     -0.032192      0.068711
      0.00000     10.46111     15.35526        -0.013818     -0.009598      0.028075
      0.00000     12.39458     13.98809        -0.014062      0.012481     -0.020992
      1.93346     10.46111      0.31642        -0.014961      0.001298     -0.021410
      1.93346     12.39458     12.62092        -0.015670      0.010609      0.026498
     -0.05445     18.11484     15.38636        -0.011106      0.038052     -0.141875
     -0.05346      4.73894     13.95315        -0.026064     -0.019509      0.135402
      1.87719     18.11382      0.27810        -0.010910      0.066976      0.156381
      1.87868      4.73922     12.65762         0.000528     -0.045965     -0.153068
     -0.05288      6.60852     15.37731         0.015448      0.039099     -0.183569
     -0.05264     16.24598     13.96280         0.023421     -0.038911      0.165729
      1.88088      6.61241      0.28629         0.000387      0.065904      0.204940
      1.88116     16.24640     12.64333         0.014432     -0.051503     -0.151026
      0.00000     14.32804     15.35526        -0.032637      0.032886      0.075606
      0.00000      8.52765     13.98809        -0.031680     -0.027174     -0.083481
      1.93346     14.32804      0.31642        -0.037818      0.046498     -0.075539
      1.93346      8.52765     12.62092        -0.028854     -0.036633      0.077944
      3.86693     10.46111      4.41792        -0.014439      0.003734      0.011957
      3.86693     12.39458      3.05075        -0.013640      0.010289     -0.014653
      5.80039     10.46111      5.78509        -0.015265     -0.009708     -0.023181
      5.80039     12.39458      1.68358        -0.015104      0.014635      0.015398
      3.80869     18.10708      4.45130         0.023138      0.051205     -0.119375
      3.80486      4.75318      3.01488        -0.012425     -0.071506      0.154432
      5.73455     18.10765      5.75968         0.048480      0.114986      0.118227
      5.73080      4.75568      1.71413         0.099427     -0.026946     -0.102747
      3.81314      6.61040      4.44567         0.019666      0.073812     -0.185169
      3.81642     16.24640      3.02294         0.003748     -0.075921      0.163377
      5.74732      6.60820      5.76178         0.028942      0.040331      0.156735
      5.74985     16.24721      1.70517         0.056303     -0.023240     -0.130535
      3.86693     14.32804      4.41792        -0.031378      0.056831      0.052794
      3.86693      8.52765      3.05075        -0.034177     -0.031173     -0.059916
      5.80039     14.32804      5.78509        -0.038484      0.023811     -0.070934
      5.80039      8.52765      1.68358        -0.039951     -0.024325      0.058703
      3.86693     10.46111      9.88659        -0.013819     -0.008674      0.017021
      3.86693     12.39458      8.51942        -0.013578      0.011441     -0.016775
      5.80039     10.46111     11.25376        -0.013880     -0.011462     -0.017641
      5.80039     12.39458      7.15225        -0.013709      0.011581      0.018723
      3.80655     18.11441      9.92227         0.009269      0.086436     -0.103955
      3.81054      4.74002      8.48188         0.008217     -0.030163      0.180966
      5.73926     18.11208     11.22150        -0.008908      0.094832      0.122136
      5.74505      4.74160      7.18899        -0.018556     -0.071600     -0.153771
      3.81638      6.60732      9.91073         0.009638      0.045371     -0.172840
      3.81537     16.24888      8.50040        -0.002436     -0.093363      0.174961
      5.75002      6.60751     11.23048         0.017879      0.038744      0.165098
      5.74558     16.24134      7.18272         0.033632     -0.028658     -0.171344
      3.86693     14.32804      9.88659        -0.032504      0.034160      0.083893
      3.86693      8.52765      8.51942        -0.032211     -0.041326     -0.057825
      5.80039     14.32804     11.25376        -0.035552      0.022185     -0.072705
      5.80039      8.52765      7.15225        -0.031589     -0.028631      0.073715
      3.86693     10.46111     15.35526        -0.013371     -0.010514      0.026892
      3.86693     12.39458     13.98809        -0.013595      0.012567     -0.019745
      5.80039     10.46111      0.31642        -0.013629      0.002495     -0.020872
      5.80039     12.39458     12.62092        -0.012428      0.010259      0.027074
      3.81069     18.11372     15.38648        -0.003031      0.060789     -0.139602
      3.81462      4.74052     13.94996        -0.035269     -0.036952      0.155714
      5.74448     18.11361      0.27564        -0.006497      0.073697      0.150793
      5.74713      4.73871     12.65568         0.005084     -0.047545     -0.140467
      3.81075      6.60729     15.37593         0.045371      0.076521     -0.213055
      3.81420     16.24559     13.96264         0.014722     -0.051935      0.176416
      5.74398      6.61528      0.28320         0.017118      0.033886      0.196082
      5.74693     16.24580     12.64420         0.024421     -0.050484     -0.151016
      3.86693     14.32804     15.35526        -0.034527      0.035398      0.077509
      3.86693      8.52765     13.98809        -0.041782     -0.029245     -0.082219
      5.80039     14.32804      0.31642        -0.027455      0.039082     -0.082105
      5.80039      8.52765     12.62092        -0.032628     -0.041441      0.083283
      6.99674     24.98035      8.65522         0.519755     -0.018228      0.223542
     -0.06396      3.14205      3.61203         1.719455      1.685956      0.958158
      1.88453      3.20637      1.01505        -0.348932     -0.453355      0.360995
     -0.05129      3.18611      9.17433        -0.129360     -0.193892     -0.224715
      1.87326      3.19569      6.48213        -0.062995     -0.145728      0.186321
     -0.05176      3.19059     14.65144        -0.057249     -0.150025     -0.181057
      1.87941      3.18851     11.96127        -0.011047     -0.089984      0.157616
      3.81526      3.20444      3.71274        -0.085347     -0.154076     -0.192022
      5.75407      3.19389      1.04606        -0.231943     -0.244606      0.209796
      3.82054      3.19298      9.18465        -0.002312     -0.085148     -0.149796
      5.75138      3.18621      6.50112        -0.047789     -0.119406      0.182094
      3.81899      3.19553     14.65629         0.013484     -0.089807     -0.147457
      5.74997      3.18456     11.96610        -0.007241     -0.081577      0.152555
     -0.05031     19.69595      3.83159         0.075476     -0.067775      0.109340
      1.88805     19.65882      6.46525         0.158343     -0.153178     -0.109831
     -0.05447     19.66262      9.22871        -0.070013      0.136510      0.181865
      1.87216     19.66163     11.92817        -0.036900      0.082550     -0.200679
     -0.05007     19.66441     14.68778        -0.036395      0.093160      0.173490
      1.87213     19.66350      0.97858         0.004980      0.053792     -0.155708
      3.81260     19.65453      3.75310        -0.003704      0.093632      0.137211
      5.74274     19.67054      6.43816        -0.099668      0.075337     -0.208764
      3.82325     19.66226      9.22116         0.010824      0.060674      0.139048
      5.74114     19.66471     11.91631        -0.038974      0.083606     -0.185278
      3.81726     19.66176     14.68433         0.019798      0.041989      0.145229
      5.74687     19.66622      0.96869         0.024227      0.035608     -0.139200
      7.04139      2.61686      3.16245        -1.658311     -1.265372     -0.912564
      1.23239      2.61121      1.46861         0.388607      0.497248     -0.505903
      7.02334      2.60722      8.72927         0.156259      0.249061      0.364351
      1.22397      2.60596      6.92327         0.105685      0.217412     -0.326556
      7.02105      2.60913     14.21807         0.088342      0.194550      0.317857
      1.21668      2.60795     12.39007         0.052857      0.162205     -0.292703
      3.15176      2.61660      3.29120         0.103033      0.221533      0.328454
      5.05887      2.63147      1.45865         0.215730      0.255909     -0.390785
      3.15428      2.60822      8.76935         0.026309      0.140665      0.281776
      5.07394      2.61303      6.91940         0.091514      0.191844     -0.318929
      3.15309      2.61241     14.23824         0.024144      0.138856      0.276697
      5.07736      2.61148     12.38893         0.045316      0.148330     -0.289321
      7.02462     20.25117      4.29367        -0.044000     -0.061607     -0.225681
      1.25579     20.24767      6.01125        -0.090964     -0.055456      0.188848
      7.02996     20.24906      9.67369         0.102768     -0.198667     -0.326669
      1.22943     20.25252     11.48032         0.083099     -0.199142      0.314579
      7.01994     20.24353     15.11823         0.065501     -0.170352     -0.304948
      1.21840     20.24610      0.53955         0.037183     -0.153396      0.281338
      3.15196     20.24128      4.17489         0.028995     -0.156058     -0.283791
      5.04896     20.23050      6.02756         0.102595     -0.195734      0.322007
      3.15345     20.25007      9.62556         0.017173     -0.146773     -0.278890
      5.07200     20.24132     11.48994         0.076666     -0.186554      0.308797
      3.15025     20.24386     15.10097         0.011332     -0.131224     -0.270388
      5.07805     20.24355      0.54760         0.021859     -0.136462      0.270094
      6.39481     27.07343     10.52371        -0.012298      0.009915     -0.101457
      5.77969     26.18106     11.91893        -0.109584     -0.035786      0.058861
      7.52963     26.20283     11.57896        -0.117545     -0.039340     -0.007035
      7.33850     23.51022     11.49170        -0.131026      0.053912     -0.014948
      5.60947     23.75342     11.83742        -0.152170      0.050092      0.109353
      6.09803     22.88505     10.38115        -0.031266     -0.051543     -0.132407
      6.18392     27.18941      7.09224         0.064693      0.316152      0.428089
      6.90527     26.37972      5.69069        -0.192996      0.006057      0.141177
      5.13476     26.45389      5.88044         0.027530     -0.043058      0.100652
      4.96256     23.94619      5.80537         0.024871      0.023301      0.103455
      6.72613     23.77838      5.62031        -0.189680      0.006838      0.139335
      5.88680     22.99938      6.97344         0.016624     -0.401647      0.446859
      0.13313     26.22740      8.64051        -0.134408     -0.336007     -0.026102
      7.69039     23.63214      8.56289        -0.072537      0.330352     -0.008887
      6.34747     24.97505     10.28313         0.007160      0.036197     -0.786641
      6.10155     25.08604      7.17165         0.136287     -0.039428      1.099787
      6.52114     26.15166     11.10516         0.186312      0.244535      0.308477
      6.34944     23.73565     11.02503         0.239331     -0.270229      0.281041
      6.07993     26.32635      6.44703        -0.042203     -0.029692     -1.165157
      5.91068     23.90247      6.37994        -0.019126      0.162704     -1.204576
 -----------------------------------------------------------------------------------
    total drift:                               -0.156983      0.048188      0.138855


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -894.8341323164 eV

  energy  without entropy=     -894.8491699943  energy(sigma->0) =     -894.83914488
 
 d Force = 0.1495032E+00[-0.972E-02, 0.309E+00]  d Energy = 0.1501984E+00-0.695E-03
 d Force =-0.3090381E+03[-0.310E+03,-0.308E+03]  d Ewald  =-0.3090405E+03 0.244E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.9029656E-01  (-0.1369342E+01)
 number of electron     595.9999873 magnetization 
 augmentation part       -4.8790523 magnetization 

  free energy =  -0.894924426334E+03  energy without entropy=  -0.894939698002E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3872458E-01  (-0.4406621E-01)
 number of electron     595.9999873 magnetization 
 augmentation part       -4.8887409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9067
  0.9067

  free energy =  -0.894963150913E+03  energy without entropy=  -0.894978465426E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.2051438E-02  (-0.1245436E-02)
 number of electron     595.9999873 magnetization 
 augmentation part       -4.8937870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3841
  1.0580  1.7103

  free energy =  -0.894961099475E+03  energy without entropy=  -0.894976421180E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1873122E-04  (-0.5704637E-03)
 number of electron     595.9999873 magnetization 
 augmentation part       -4.8996950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4342
  2.1573  1.0726  1.0726

  free energy =  -0.894961118206E+03  energy without entropy=  -0.894976446052E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.3549887E-03  (-0.2645345E-03)
 number of electron     595.9999873 magnetization 
 augmentation part       -4.8932438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2914
  2.2554  1.0447  1.0447  0.8209

  free energy =  -0.894961473194E+03  energy without entropy=  -0.894976788632E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1030350E-04  (-0.1554846E-04)
 number of electron     595.9999873 magnetization 
 augmentation part       -4.8927761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2959
  2.3368  0.9199  0.9199  1.1515  1.1515

  free energy =  -0.894961462891E+03  energy without entropy=  -0.894976777323E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.5759983E-05  (-0.1096998E-04)
 number of electron     595.9999873 magnetization 
 augmentation part       -4.8943032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3330
  2.4124  1.3922  1.3922  0.8008  1.0002  1.0002

  free energy =  -0.894961468651E+03  energy without entropy=  -0.894976784053E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.1091510E-05  (-0.2315343E-05)
 number of electron     595.9999873 magnetization 
 augmentation part       -4.8943032 magnetization 

  free energy =  -0.894961467559E+03  energy without entropy=  -0.894976781862E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.3102       2 -87.3100       3 -87.3037       4 -87.3041       5 -87.3613
       6 -87.3658       7 -87.3482       8 -87.3397       9 -87.1969      10 -87.1929
      11 -87.1792      12 -87.1816      13 -87.3094      14 -87.3133      15 -87.3053
      16 -87.3048      17 -87.3012      18 -87.3027      19 -87.3000      20 -87.3027
      21 -87.3560      22 -87.3611      23 -87.3595      24 -87.3598      25 -87.1821
      26 -87.1845      27 -87.1804      28 -87.1804      29 -87.3001      30 -87.3016
      31 -87.2983      32 -87.2996      33 -87.3019      34 -87.3008      35 -87.3022
      36 -87.3009      37 -87.3581      38 -87.3629      39 -87.3617      40 -87.3622
      41 -87.1836      42 -87.1805      43 -87.1773      44 -87.1804      45 -87.3016
      46 -87.2993      47 -87.3016      48 -87.2973      49 -87.3027      50 -87.3034
      51 -87.3046      52 -87.3040      53 -87.3593      54 -87.3500      55 -87.3600
      56 -87.3461      57 -87.1759      58 -87.1795      59 -87.1816      60 -87.1809
      61 -87.3046      62 -87.3031      63 -87.3067      64 -87.3049      65 -87.3007
      66 -87.3024      67 -87.3013      68 -87.3031      69 -87.3638      70 -87.3626
      71 -87.3587      72 -87.3625      73 -87.1801      74 -87.1752      75 -87.1821
      76 -87.1816      77 -87.2962      78 -87.3001      79 -87.2989      80 -87.3019
      81 -87.3015      82 -87.3014      83 -87.3018      84 -87.3009      85 -87.3606
      86 -87.3614      87 -87.3598      88 -87.3662      89 -87.1748      90 -87.1780
      91 -87.1752      92 -87.1790      93 -87.3014      94 -87.2949      95 -87.3017
      96 -87.3007      97 -87.2656      98 -74.3215      99 -74.3345     100 -74.3614
     101 -74.3568     102 -74.3616     103 -74.3618     104 -74.3520     105 -74.3625
     106 -74.3677     107 -74.3622     108 -74.3655     109 -74.3679     110 -74.3392
     111 -74.3254     112 -74.3490     113 -74.3466     114 -74.3586     115 -74.3572
     116 -74.3630     117 -74.3695     118 -74.3663     119 -74.3570     120 -74.3634
     121 -74.3533     122 -38.8090     123 -38.4080     124 -38.5318     125 -38.5393
     126 -38.5627     127 -38.5617     128 -38.5538     129 -38.5100     130 -38.5923
     131 -38.5503     132 -38.5920     133 -38.5689     134 -38.5291     135 -38.5349
     136 -38.5459     137 -38.5367     138 -38.5645     139 -38.5604     140 -38.5893
     141 -38.5552     142 -38.5882     143 -38.5491     144 -38.5963     145 -38.5632
     146 -35.9035     147 -35.7150     148 -35.5174     149 -35.5492     150 -35.7593
     151 -36.0109     152 -36.0673     153 -35.4852     154 -35.6441     155 -35.6576
     156 -35.5034     157 -36.0361     158 -34.2173     159 -34.2163     160 -66.9652
     161 -67.0480     162 -53.0205     163 -53.0643     164 -53.0476     165 -53.0429
 
 
 
 E-fermi :   1.9291     XC(G=0):  -6.8434     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8310      2.00000
      2     -18.8181      2.00000
      3     -18.8035      2.00000
      4     -18.7893      2.00000
      5     -18.7884      2.00000
      6     -18.7811      2.00000
      7     -18.6541      2.00000
      8     -18.6419      2.00000
      9     -18.6398      2.00000
     10     -18.6354      2.00000
     11     -18.6352      2.00000
     12     -18.6320      2.00000
     13     -18.6314      2.00000
     14     -18.6268      2.00000
     15     -18.6224      2.00000
     16     -18.6162      2.00000
     17     -18.6124      2.00000
     18     -18.5927      2.00000
     19     -18.5470      2.00000
     20     -18.5427      2.00000
     21     -18.5290      2.00000
     22     -18.5274      2.00000
     23     -18.4967      2.00000
     24     -18.4925      2.00000
     25     -16.4983      2.00000
     26     -16.2492      2.00000
     27     -11.5363      2.00000
     28     -11.4468      2.00000
     29      -9.9237      2.00000
     30      -9.6541      2.00000
     31      -9.6171      2.00000
     32      -9.4563      2.00000
     33      -9.4543      2.00000
     34      -9.1766      2.00000
     35      -9.1718      2.00000
     36      -9.0967      2.00000
     37      -9.0686      2.00000
     38      -8.7148      2.00000
     39      -8.7107      2.00000
     40      -8.4322      2.00000
     41      -8.2006      2.00000
     42      -8.1985      2.00000
     43      -8.0806      2.00000
     44      -8.0780      2.00000
     45      -7.9738      2.00000
     46      -7.9685      2.00000
     47      -7.9531      2.00000
     48      -7.9528      2.00000
     49      -7.7745      2.00000
     50      -7.7741      2.00000
     51      -7.7733      2.00000
     52      -7.7716      2.00000
     53      -7.7503      2.00000
     54      -7.7462      2.00000
     55      -7.7459      2.00000
     56      -7.7165      2.00000
     57      -7.7147      2.00000
     58      -7.7120      2.00000
     59      -7.7094      2.00000
     60      -7.6109      2.00000
     61      -7.6057      2.00000
     62      -7.6043      2.00000
     63      -7.6017      2.00000
     64      -7.4061      2.00000
     65      -7.3979      2.00000
     66      -7.3082      2.00000
     67      -7.3032      2.00000
     68      -7.2993      2.00000
     69      -7.2942      2.00000
     70      -7.0985      2.00000
     71      -7.0327      2.00000
     72      -6.9543      2.00000
     73      -6.9442      2.00000
     74      -6.8721      2.00000
     75      -6.8696      2.00000
     76      -6.8640      2.00000
     77      -6.8597      2.00000
     78      -6.7047      2.00000
     79      -6.7023      2.00000
     80      -6.6011      2.00000
     81      -6.5925      2.00000
     82      -6.5670      2.00000
     83      -6.5581      2.00000
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    282       0.4245      2.00000
    283       0.6312      2.00000
    284       0.6318      2.00000
    285       0.6399      2.00000
    286       0.6445      2.00000
    287       0.8884      2.00000
    288       0.9484      2.00000
    289       0.9494      2.00000
    290       0.9514      2.00000
    291       0.9532      2.00000
    292       0.9561      2.00000
    293       0.9703      2.00000
    294       0.9743      2.00000
    295       1.0178      2.00000
    296       1.0184      2.00000
    297       1.0259      2.00000
    298       1.0310      2.00000
    299       2.9224     -0.00000
    300       2.9273     -0.00000
    301       3.1526     -0.00000
    302       3.1527     -0.00000
    303       3.5259     -0.00000
    304       3.5322     -0.00000
    305       3.5424     -0.00000
    306       3.5541     -0.00000
    307       3.6460     -0.00000
    308       3.6490     -0.00000
    309       3.6498     -0.00000
    310       3.6530     -0.00000
    311       3.7792     -0.00000
    312       3.7800     -0.00000
    313       3.7811     -0.00000
    314       3.7818     -0.00000
    315       3.9748     -0.00000
    316       3.9809     -0.00000
    317       3.9819     -0.00000
    318       3.9829     -0.00000
    319       4.0209     -0.00000
    320       4.0222     -0.00000
    321       4.0281     -0.00000
    322       4.0327     -0.00000
    323       4.0342     -0.00000
    324       4.0355     -0.00000
    325       4.2407     -0.00000
    326       4.2438     -0.00000
    327       4.2474     -0.00000
    328       4.2505     -0.00000
    329       4.4972     -0.00000
    330       4.4996     -0.00000
    331       4.5004     -0.00000
    332       4.5017     -0.00000
    333       4.5548     -0.00000
    334       4.5550     -0.00000
    335       4.6325     -0.00000
    336       4.6330     -0.00000
    337       4.6883     -0.00000
    338       4.6995     -0.00000
    339       4.8049     -0.00000
    340       4.8177     -0.00000
    341       4.8246     -0.00000
    342       4.8290     -0.00000
    343       4.8296     -0.00000
    344       4.8338     -0.00000
    345       4.8787     -0.00000
    346       4.8790     -0.00000
    347       4.8803     -0.00000
    348       4.8836     -0.00000
    349       4.9560     -0.00000
    350       4.9640     -0.00000
    351       5.1717     -0.00000
    352       5.1758     -0.00000
    353       5.1786     -0.00000
    354       5.1788     -0.00000
    355       5.2040     -0.00000
    356       5.2166     -0.00000
    357       5.2224     -0.00000
    358       5.2397     -0.00000
    359       5.2421     -0.00000
    360       5.3153     -0.00000
    361       5.3174     -0.00000
    362       5.3498     -0.00000
    363       5.3725     -0.00000
    364       5.3736     -0.00000
    365       5.3744     -0.00000
    366       5.3754     -0.00000
    367       5.4012     -0.00000
    368       5.4412     -0.00000
    369       5.4498     -0.00000
    370       5.4532     -0.00000
    371       5.4727     -0.00000
    372       5.4833     -0.00000
    373       5.5052     -0.00000
    374       5.5083     -0.00000
    375       5.5206     -0.00000
    376       5.5660     -0.00000
    377       5.6391     -0.00000
    378       5.6458     -0.00000
    379       5.7079     -0.00000
    380       5.7302     -0.00000
    381       5.7328     -0.00000
    382       5.7455     -0.00000
    383       5.7528     -0.00000
    384       5.7592     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.891  26.360  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.360  36.785  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.250   0.000  -0.000   7.922   0.000  -0.000
  0.000   0.000   0.000   4.250  -0.000   0.000   7.922  -0.000
  0.000   0.000  -0.000  -0.000   4.249  -0.000  -0.000   7.922
 -0.000  -0.000   7.922   0.000  -0.000  14.779   0.000  -0.000
  0.000   0.000   0.000   7.922  -0.000   0.000  14.780  -0.000
  0.000   0.000  -0.000  -0.000   7.922  -0.000  -0.000  14.779
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.880   0.002  -0.003   0.001   0.000   0.000  -0.000
  0.001   0.002   2.898  -0.003  -0.000  -0.649   0.000  -0.000
 -0.001  -0.003  -0.003   2.894   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.936  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   20819.21088-29416.16365 20505.98074    64.67544   -15.20778   117.79241
  Hartree 28204.94784-22191.40087 27870.91741    41.10960   -20.15301    78.97986
  E(xc)   -2180.73174 -2173.67560 -2179.23040     0.08301     0.01675     0.11722
  Local  -56546.01042 44394.76694-55936.50239  -102.84714    37.11647  -192.50901
  n-local  3001.55752  3017.28820  2961.10503     0.67963     0.03011     0.79219
  augment  -396.71758  -406.13707  -384.22507    -0.10226    -0.04834    -0.16049
  Kinetic  6850.96393  6487.68492  6906.61393    -3.45672    -1.40320    -4.43191
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       15.5714409    -25.2861259      7.0102589      0.1415716      0.3510071      0.5802770
  in kB        6.9069676    -11.2160753      3.1095151      0.0627964      0.1556949      0.2573914
  external PRESSURE =      -0.3998642 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.368E-02 0.272E+02 0.153E+01   0.146E-01 -.271E+02 -.160E+01   -.269E-01 -.599E-01 0.884E-01   -.903E-05 0.178E-03 -.846E-04
   -.486E-02 -.167E+02 0.167E+01   0.157E-01 0.167E+02 -.161E+01   -.267E-01 0.705E-01 -.901E-01   -.947E-05 -.890E-04 -.473E-04
   0.440E-01 0.271E+02 0.156E+01   -.259E-01 -.271E+02 -.146E+01   -.311E-01 -.546E-01 -.121E+00   -.683E-05 0.182E-03 -.914E-05
   0.473E-01 -.171E+02 0.664E+00   -.308E-01 0.170E+02 -.768E+00   -.305E-01 0.623E-01 0.119E+00   -.503E-05 -.214E-03 -.360E-04
   -.224E+01 -.114E+03 0.106E+02   0.166E+01 0.113E+03 -.710E+01   0.627E+00 0.765E+00 -.370E+01   -.963E-05 0.640E-04 -.131E-04
   -.154E+01 0.129E+03 0.729E+01   0.956E+00 -.128E+03 -.110E+02   0.515E+00 -.116E+01 0.396E+01   0.418E-04 -.733E-04 -.173E-03
   -.178E+01 -.110E+03 0.215E+02   0.112E+01 0.109E+03 -.248E+02   0.570E+00 0.945E+00 0.347E+01   0.135E-03 -.460E-04 -.368E-04
   -.179E+01 0.131E+03 -.550E+01   0.114E+01 -.131E+03 0.875E+01   0.667E+00 -.742E+00 -.341E+01   -.236E-03 -.203E-02 0.286E-03
   0.206E+00 0.119E+03 0.545E-01   -.222E+00 -.119E+03 -.578E+00   0.542E-01 0.575E+00 0.341E+00   -.299E-06 -.747E-03 -.345E-03
   0.228E+00 -.111E+03 0.943E+01   -.235E+00 0.112E+03 -.888E+01   0.265E-01 -.555E+00 -.395E+00   0.445E-05 -.912E-04 0.361E-03
   0.906E+00 0.116E+03 0.722E+01   -.887E+00 -.116E+03 -.663E+01   -.374E-01 0.734E+00 -.391E+00   -.108E-03 -.380E-03 -.218E-03
   0.914E+00 -.112E+03 -.991E+00   -.894E+00 0.113E+03 0.413E+00   -.312E-01 -.698E+00 0.410E+00   -.238E-05 -.104E-03 0.249E-03
   -.365E+00 -.597E+02 0.393E+01   0.369E+00 0.596E+02 -.385E+01   -.377E-01 0.164E+00 -.407E-02   0.234E-05 -.173E-03 0.679E-04
   -.352E+00 0.713E+02 0.136E+01   0.350E+00 -.712E+02 -.146E+01   -.334E-01 -.191E+00 0.226E-01   -.288E-04 0.280E-04 -.543E-04
   -.269E+00 -.579E+02 0.355E+01   0.263E+00 0.578E+02 -.360E+01   -.275E-01 0.171E+00 -.862E-02   -.739E-05 -.106E-03 -.545E-04
   -.272E+00 0.715E+02 0.697E+00   0.276E+00 -.714E+02 -.648E+00   -.346E-01 -.164E+00 0.407E-02   -.519E-04 0.270E-03 0.255E-04
   -.493E-02 0.272E+02 -.681E+00   0.183E-01 -.271E+02 0.595E+00   -.287E-01 -.541E-01 0.102E+00   -.653E-05 0.139E-03 0.146E-03
   -.181E-01 -.145E+02 0.344E+00   0.283E-01 0.144E+02 -.248E+00   -.263E-01 0.614E-01 -.110E+00   -.378E-05 -.154E-03 0.351E-04
   0.344E-02 0.272E+02 -.119E+01   0.626E-02 -.272E+02 0.129E+01   -.265E-01 -.502E-01 -.111E+00   0.262E-05 0.147E-03 0.108E-03
   0.178E-01 -.147E+02 0.121E+01   -.619E-02 0.147E+02 -.130E+01   -.264E-01 0.539E-01 0.110E+00   -.182E-05 -.425E-04 0.645E-05
   -.306E+01 -.101E+03 -.142E+02   0.246E+01 0.998E+02 0.175E+02   0.617E+00 0.746E+00 -.343E+01   -.149E-04 0.100E-02 0.512E-05
   -.200E+01 0.117E+03 0.871E+01   0.141E+01 -.116E+03 -.121E+02   0.595E+00 -.749E+00 0.354E+01   -.540E-04 -.632E-03 -.212E-03
   -.258E+01 -.108E+03 -.191E+01   0.192E+01 0.107E+03 -.140E+01   0.646E+00 0.839E+00 0.344E+01   0.122E-03 0.168E-02 0.348E-03
   -.170E+01 0.120E+03 -.392E+01   0.105E+01 -.119E+03 0.722E+01   0.636E+00 -.774E+00 -.348E+01   0.123E-04 -.707E-03 -.671E-03
   0.107E+00 0.114E+03 -.513E+01   -.121E+00 -.114E+03 0.456E+01   0.288E-01 0.707E+00 0.369E+00   -.671E-05 0.186E-03 -.184E-03
   -.117E+00 -.988E+02 0.454E+01   0.971E-01 0.995E+02 -.391E+01   0.418E-01 -.721E+00 -.416E+00   0.100E-04 0.394E-05 -.181E-03
   0.262E+00 0.115E+03 0.376E+00   -.269E+00 -.116E+03 0.201E+00   0.151E-01 0.718E+00 -.372E+00   0.623E-05 0.289E-03 -.578E-04
   0.498E+00 -.997E+02 0.584E+00   -.456E+00 0.100E+03 -.120E+01   -.116E-01 -.796E+00 0.412E+00   0.356E-04 -.284E-05 -.197E-03
   -.430E+00 -.560E+02 -.138E+01   0.430E+00 0.559E+02 0.145E+01   -.348E-01 0.147E+00 0.169E-02   -.146E-05 -.386E-03 -.114E-03
   -.346E+00 0.692E+02 0.185E+00   0.352E+00 -.691E+02 -.257E+00   -.383E-01 -.176E+00 0.209E-01   0.872E-05 0.328E-03 0.333E-04
   -.341E+00 -.571E+02 -.288E+01   0.346E+00 0.570E+02 0.282E+01   -.378E-01 0.137E+00 0.205E-03   0.103E-04 -.507E-03 -.127E-03
   -.264E+00 0.694E+02 0.130E+01   0.258E+00 -.693E+02 -.124E+01   -.312E-01 -.139E+00 0.347E-02   -.169E-04 0.200E-03 0.548E-04
   -.195E-03 0.271E+02 -.102E+01   0.114E-01 -.271E+02 0.923E+00   -.263E-01 -.597E-01 0.123E+00   -.187E-04 0.198E-03 -.691E-04
   -.104E-01 -.163E+02 -.184E+01   0.213E-01 0.162E+02 0.193E+01   -.262E-01 0.581E-01 -.108E+00   -.862E-05 -.458E-03 0.165E-04
   0.150E-01 0.271E+02 -.152E+00   -.501E-02 -.270E+02 0.245E+00   -.260E-01 -.413E-01 -.113E+00   -.105E-04 0.214E-03 -.120E-03
   0.134E-02 -.156E+02 -.209E+01   0.693E-02 0.156E+02 0.199E+01   -.252E-01 0.540E-01 0.121E+00   0.189E-05 -.433E-03 0.515E-04
   -.160E+01 -.125E+03 -.173E+02   0.993E+00 0.124E+03 0.206E+02   0.607E+00 0.792E+00 -.348E+01   0.540E-05 0.180E-02 -.496E-03
   -.152E+01 0.129E+03 0.125E+01   0.903E+00 -.128E+03 -.458E+01   0.592E+00 -.737E+00 0.349E+01   -.510E-04 -.111E-02 0.402E-03
   -.158E+01 -.128E+03 0.587E+01   0.931E+00 0.127E+03 -.920E+01   0.648E+00 0.787E+00 0.349E+01   0.403E-04 0.114E-02 0.474E-04
   -.168E+01 0.126E+03 -.159E+02   0.106E+01 -.125E+03 0.192E+02   0.630E+00 -.774E+00 -.350E+01   0.432E-04 -.829E-03 -.150E-03
   0.427E+00 0.120E+03 -.545E+01   -.422E+00 -.121E+03 0.484E+01   0.640E-02 0.695E+00 0.384E+00   -.592E-04 0.173E-03 0.199E-03
   0.142E+00 -.108E+03 -.327E+01   -.149E+00 0.109E+03 0.387E+01   0.307E-01 -.740E+00 -.401E+00   -.753E-05 0.656E-04 0.433E-05
   0.412E+00 0.120E+03 0.339E+01   -.403E+00 -.121E+03 -.276E+01   -.432E-02 0.829E+00 -.398E+00   -.761E-04 -.927E-04 0.430E-03
   0.159E+00 -.105E+03 -.106E+02   -.164E+00 0.106E+03 0.996E+01   0.224E-01 -.728E+00 0.407E+00   0.114E-04 0.119E-03 -.212E-03
   -.377E+00 -.617E+02 -.236E+01   0.375E+00 0.616E+02 0.241E+01   -.330E-01 0.160E+00 0.109E-01   0.231E-05 -.667E-03 0.931E-04
   -.342E+00 0.710E+02 -.180E+01   0.340E+00 -.709E+02 0.174E+01   -.316E-01 -.138E+00 -.775E-02   -.144E-04 0.642E-03 -.409E-04
   -.245E+00 -.624E+02 -.634E+00   0.243E+00 0.623E+02 0.576E+00   -.359E-01 0.157E+00 -.135E-01   -.305E-05 -.567E-03 0.113E-03
   -.296E+00 0.704E+02 -.192E+01   0.311E+00 -.703E+02 0.199E+01   -.463E-01 -.163E+00 -.612E-02   -.973E-05 0.614E-03 0.247E-04
   0.277E-02 0.271E+02 0.150E+01   0.703E-02 -.270E+02 -.160E+01   -.255E-01 -.428E-01 0.112E+00   0.942E-05 0.203E-03 -.905E-04
   0.827E-02 -.166E+02 0.169E+01   0.311E-02 0.166E+02 -.159E+01   -.262E-01 0.622E-01 -.111E+00   0.102E-04 -.108E-03 -.465E-04
   -.398E-01 0.271E+02 0.156E+01   0.455E-01 -.271E+02 -.146E+01   -.219E-01 -.575E-01 -.118E+00   0.656E-05 0.194E-03 -.138E-04
   -.453E-01 -.171E+02 0.663E+00   0.515E-01 0.170E+02 -.767E+00   -.223E-01 0.662E-01 0.118E+00   0.493E-05 -.236E-03 -.418E-04
   -.316E+00 -.115E+03 0.645E+01   -.337E+00 0.114E+03 -.314E+01   0.685E+00 0.794E+00 -.344E+01   0.279E-04 0.655E-03 -.181E-03
   -.608E+00 0.129E+03 0.139E+02   -.370E-01 -.129E+03 -.172E+02   0.640E+00 -.842E+00 0.345E+01   0.110E-03 -.196E-02 0.475E-03
   -.349E+00 -.106E+03 0.208E+02   -.190E+00 0.105E+03 -.242E+02   0.606E+00 0.947E+00 0.352E+01   -.935E-04 0.384E-03 0.125E-03
   0.209E+00 0.130E+03 -.355E+01   -.760E+00 -.129E+03 0.686E+01   0.663E+00 -.781E+00 -.343E+01   0.193E-03 -.166E-02 0.414E-03
   0.229E+00 0.117E+03 -.134E+00   -.252E+00 -.118E+03 -.483E+00   0.439E-01 0.809E+00 0.400E+00   -.433E-05 -.539E-03 -.175E-03
   0.333E+00 -.110E+03 0.947E+01   -.348E+00 0.110E+03 -.890E+01   0.175E-01 -.768E+00 -.380E+00   -.121E-04 -.315E-04 0.355E-03
   -.194E+00 0.116E+03 0.727E+01   0.184E+00 -.116E+03 -.668E+01   0.518E-01 0.720E+00 -.398E+00   0.992E-04 -.438E-03 -.195E-03
   -.444E+00 -.112E+03 -.999E+00   0.404E+00 0.113E+03 0.410E+00   0.105E+00 -.682E+00 0.432E+00   -.855E-05 -.931E-04 0.244E-03
   -.289E+00 -.596E+02 0.376E+01   0.291E+00 0.594E+02 -.371E+01   -.354E-01 0.180E+00 -.210E-03   -.490E-05 -.177E-03 0.846E-04
   -.357E+00 0.711E+02 0.155E+01   0.353E+00 -.710E+02 -.160E+01   -.327E-01 -.155E+00 -.517E-02   0.223E-04 0.173E-03 -.702E-04
   -.435E+00 -.578E+02 0.359E+01   0.427E+00 0.577E+02 -.365E+01   -.325E-01 0.170E+00 -.977E-02   0.417E-05 -.125E-03 -.578E-04
   -.449E+00 0.716E+02 0.680E+00   0.437E+00 -.715E+02 -.637E+00   -.301E-01 -.166E+00 0.106E-01   0.507E-04 0.236E-03 0.134E-05
   0.923E-02 0.272E+02 -.696E+00   0.124E-02 -.271E+02 0.603E+00   -.256E-01 -.503E-01 0.109E+00   0.615E-05 0.144E-03 0.146E-03
   0.204E-01 -.145E+02 0.335E+00   -.932E-02 0.144E+02 -.237E+00   -.259E-01 0.613E-01 -.112E+00   0.493E-05 -.147E-03 0.474E-04
   -.915E-03 0.272E+02 -.120E+01   0.125E-01 -.271E+02 0.129E+01   -.267E-01 -.588E-01 -.105E+00   -.395E-06 0.155E-03 0.114E-03
   -.160E-01 -.147E+02 0.122E+01   0.277E-01 0.147E+02 -.131E+01   -.267E-01 0.542E-01 0.109E+00   0.158E-05 -.482E-04 0.231E-05
   0.140E+01 -.103E+03 -.147E+02   -.200E+01 0.102E+03 0.180E+02   0.619E+00 0.862E+00 -.344E+01   0.356E-04 0.114E-02 -.492E-04
   -.141E+00 0.118E+03 0.940E+01   -.471E+00 -.117E+03 -.127E+02   0.625E+00 -.766E+00 0.351E+01   0.671E-04 -.627E-03 -.208E-03
   -.427E+00 -.104E+03 -.337E+01   -.199E+00 0.103E+03 0.308E-01   0.625E+00 0.846E+00 0.346E+01   -.787E-04 0.172E-02 0.330E-03
   -.117E+01 0.118E+03 -.244E+01   0.543E+00 -.117E+03 0.579E+01   0.616E+00 -.803E+00 -.352E+01   0.200E-04 -.770E-03 -.663E-03
   0.364E+00 0.114E+03 -.518E+01   -.381E+00 -.114E+03 0.460E+01   0.284E-01 0.732E+00 0.378E+00   -.510E-06 0.164E-03 -.180E-03
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 -----------------------------------------------------------------------------------------------
   0.466E+03 -.606E+00 0.171E+01   -.291E-12 0.198E-11 -.313E-12   -.467E+03 0.644E+00 -.162E+01   0.151E-01 -.533E-03 0.260E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.015287      0.001673      0.024974
      0.00000     12.39458      3.05075        -0.015124      0.012192     -0.025963
      1.93346     10.46111      5.78509        -0.012283     -0.009689     -0.019648
      1.93346     12.39458      1.68358        -0.013353      0.014430      0.014294
     -0.05785     18.11747      4.47918         0.042559      0.020225     -0.171388
     -0.05952      4.74713      2.99494        -0.066309     -0.204244      0.232000
      1.88700     18.10424      5.76198        -0.097527      0.116049      0.156097
      1.87548      4.75469      1.71452         0.011502     -0.018147     -0.167732
     -0.05567      6.60553      4.44239         0.038182     -0.014360     -0.183420
     -0.05278     16.25327      3.03359         0.020242      0.016040      0.149288
      1.88010      6.60714      5.76095        -0.017981      0.077045      0.193796
      1.88023     16.24727      1.70807        -0.010554     -0.044158     -0.168783
      0.00000     14.32804      4.41792        -0.032951      0.066751      0.072787
      0.00000      8.52765      3.05075        -0.034522     -0.057111     -0.074456
      1.93346     14.32804      5.78509        -0.032561      0.032142     -0.059877
      1.93346      8.52765      1.68358        -0.030609     -0.031127      0.052412
      0.00000     10.46111      9.88659        -0.014561     -0.008285      0.016027
      0.00000     12.39458      8.51942        -0.015372      0.011043     -0.015064
      1.93346     10.46111     11.25376        -0.016072     -0.012383     -0.015657
      1.93346     12.39458      7.15225        -0.014104      0.011031      0.015055
     -0.06247     18.11049      9.92618         0.016570      0.032656     -0.125174
     -0.05757      4.74161      8.48179         0.005033      0.008158      0.190107
      1.87245     18.11227     11.22139        -0.018702      0.060400      0.135937
      1.87543      4.74370      7.18966        -0.018193     -0.032361     -0.186944
     -0.05155      6.60708      9.91299         0.015555      0.048096     -0.196442
     -0.05418     16.24927      8.49653         0.022290     -0.078484      0.204045
      1.88262      6.60666     11.22943         0.009293      0.060463      0.203689
      1.88168     16.24166      7.18487         0.031335     -0.063049     -0.201335
      0.00000     14.32804      9.88659        -0.033961      0.043664      0.066858
      0.00000      8.52765      8.51942        -0.031602     -0.049832     -0.052076
      1.93346     14.32804     11.25376        -0.032226      0.028888     -0.066891
      1.93346      8.52765      7.15225        -0.035784     -0.035419      0.064220
      0.00000     10.46111     15.35526        -0.014392     -0.009247      0.026125
      0.00000     12.39458     13.98809        -0.014603      0.012050     -0.018557
      1.93346     10.46111      0.31642        -0.015336      0.001271     -0.019979
      1.93346     12.39458     12.62092        -0.016176      0.010566      0.025013
     -0.05672     18.11195     15.38703        -0.002217      0.017891     -0.155592
     -0.05563      4.74196     13.95210        -0.019095     -0.006781      0.154952
      1.87490     18.11138      0.27732        -0.003352      0.028421      0.165162
      1.87661      4.74145     12.65848         0.007607     -0.018749     -0.166148
     -0.05367      6.60797     15.37954         0.012629      0.060678     -0.220216
     -0.05352     16.24605     13.96087         0.024659     -0.056504      0.197218
      1.87970      6.61167      0.28557         0.005262      0.084521      0.230215
      1.88024     16.24685     12.64463         0.018208     -0.069230     -0.184661
      0.00000     14.32804     15.35526        -0.033693      0.037942      0.068278
      0.00000      8.52765     13.98809        -0.033028     -0.034610     -0.073134
      1.93346     14.32804      0.31642        -0.037662      0.046558     -0.072092
      1.93346      8.52765     12.62092        -0.029617     -0.041532      0.071968
      3.86693     10.46111      4.41792        -0.014920      0.004073      0.010255
      3.86693     12.39458      3.05075        -0.014031      0.009958     -0.012464
      5.80039     10.46111      5.78509        -0.015507     -0.009354     -0.021405
      5.80039     12.39458      1.68358        -0.015416      0.014037      0.013920
      3.80586     18.10410      4.45227         0.032189      0.031725     -0.131281
      3.80211      4.75641      3.01362        -0.004046     -0.061337      0.169738
      5.73187     18.10537      5.75890         0.067723      0.082024      0.124226
      5.72853      4.75829      1.71578         0.112913     -0.014015     -0.120302
      3.81199      6.61002      4.44726         0.021438      0.095316     -0.217230
      3.81542     16.24645      3.02141         0.003867     -0.089470      0.195105
      5.74536      6.60779      5.76096         0.042611      0.057828      0.185308
      5.74805     16.24674      1.70619         0.065460     -0.030092     -0.157245
      3.86693     14.32804      4.41792        -0.033066      0.059357      0.046462
      3.86693      8.52765      3.05075        -0.035668     -0.035210     -0.052102
      5.80039     14.32804      5.78509        -0.039885      0.025430     -0.065603
      5.80039      8.52765      1.68358        -0.040816     -0.029473      0.052718
      3.86693     10.46111      9.88659        -0.014342     -0.008624      0.015213
      3.86693     12.39458      8.51942        -0.014100      0.011459     -0.014449
      5.80039     10.46111     11.25376        -0.014318     -0.011108     -0.015785
      5.80039     12.39458      7.15225        -0.014347      0.010871      0.016899
      3.80437     18.11159      9.92315         0.017185      0.070200     -0.115427
      3.80819      4.74282      8.48074         0.013815     -0.011387      0.198880
      5.73714     18.10978     11.22084         0.000615      0.053241      0.124466
      5.74283      4.74405      7.19025        -0.006857     -0.047103     -0.168698
      3.81534      6.60689      9.91257         0.011657      0.062893     -0.205294
      3.81425     16.24948      8.49859         0.001159     -0.118675      0.211200
      5.74880      6.60698     11.22933         0.021102      0.055944      0.194356
      5.74450     16.24090      7.18446         0.039600     -0.033849     -0.208389
      3.86693     14.32804      9.88659        -0.034329      0.040815      0.075288
      3.86693      8.52765      8.51942        -0.033625     -0.045392     -0.048212
      5.80039     14.32804     11.25376        -0.037034      0.026187     -0.066373
      5.80039      8.52765      7.15225        -0.035008     -0.031630      0.068934
      3.86693     10.46111     15.35526        -0.013804     -0.010184      0.024612
      3.86693     12.39458     13.98809        -0.014119      0.012315     -0.017396
      5.80039     10.46111      0.31642        -0.014421      0.002604     -0.019248
      5.80039     12.39458     12.62092        -0.012960      0.009931      0.025444
      3.80841     18.11086     15.38759         0.005722      0.037748     -0.154762
      3.81228      4.74356     13.94893        -0.026218     -0.026259      0.175007
      5.74232     18.11113      0.27492         0.000119      0.030432      0.157190
      5.74498      4.74113     12.65670         0.013741     -0.020247     -0.151153
      3.80951      6.60656     15.37846         0.047218      0.102165     -0.251602
      3.81321     16.24574     13.96096         0.016041     -0.065994      0.208928
      5.74295      6.61447      0.28223         0.019498      0.054502      0.225581
      5.74583     16.24597     12.64575         0.028924     -0.063436     -0.184110
      3.86693     14.32804     15.35526        -0.036078      0.038284      0.069535
      3.86693      8.52765     13.98809        -0.042750     -0.038414     -0.070196
      5.80039     14.32804      0.31642        -0.030020      0.038190     -0.079194
      5.80039      8.52765     12.62092        -0.034519     -0.045766      0.077334
      6.99709     24.98004      8.65756         0.767614     -0.020190      0.055092
     -0.05344      3.15567      3.62148         0.906360      0.876521      0.431869
      1.88790      3.21164      1.00979        -0.255217     -0.376673      0.286679
     -0.04897      3.19290      9.17873        -0.038771     -0.143146     -0.151080
      1.87634      3.20256      6.47715        -0.009314     -0.125269      0.135126
     -0.04952      3.19733     14.65549         0.041283     -0.086868     -0.105570
      1.88272      3.19531     11.95660         0.035244     -0.078619      0.111520
      3.81761      3.21132      3.71662         0.017706     -0.087049     -0.117847
      5.75653      3.19990      1.04188        -0.141975     -0.196426      0.157386
      3.82299      3.19974      9.18862         0.086657     -0.032762     -0.082176
      5.75466      3.19307      6.49687         0.012231     -0.097900      0.130587
      3.82139      3.20234     14.66013         0.107648     -0.033295     -0.078461
      5.75331      3.19138     11.96164         0.042042     -0.069150      0.107349
     -0.04603     19.68866      3.82514         0.063193     -0.035055      0.105464
      1.89341     19.65128      6.47119         0.115216     -0.066271     -0.115934
     -0.05214     19.65567      9.22358         0.013048      0.081949      0.117108
      1.87543     19.65457     11.93304         0.010237      0.075306     -0.150377
     -0.04775     19.65741     14.68329         0.053915      0.043684      0.104304
      1.87551     19.65644      0.98321         0.044524      0.050058     -0.111276
      3.81536     19.64752      3.74879         0.081851      0.043040      0.070845
      5.74622     19.66446      6.44190        -0.015440      0.029972     -0.149673
      3.82572     19.65532      9.21681         0.096593      0.014729      0.078467
      5.74442     19.65794     11.92072         0.023271      0.064235     -0.129806
      3.81946     19.65453     14.68034         0.112224     -0.001488      0.074248
      5.75050     19.65924      0.97305         0.066443      0.032201     -0.096034
      7.03649      2.61385      3.17254        -0.868578     -0.609077     -0.343022
      1.23486      2.61775      1.45458         0.284548      0.385234     -0.433063
      7.02599      2.61139      8.74430         0.059107      0.162631      0.297378
      1.22617      2.61053      6.90862         0.042394      0.154743     -0.282895
      7.02362      2.61348     14.23299        -0.014916      0.103255      0.249355
      1.21865      2.61231     12.37532        -0.003429      0.109295     -0.256155
      3.15408      2.62185      3.30615        -0.005108      0.123012      0.260104
      5.06084      2.63561      1.44342         0.119520      0.179622     -0.335537
      3.15664      2.61273      8.78431        -0.069204      0.055718      0.223358
      5.07611      2.61747      6.90427         0.022569      0.130056     -0.275336
      3.15553      2.61693     14.25315        -0.075785      0.050937      0.214720
      5.07940      2.61570     12.37399        -0.013626      0.095535     -0.251655
      7.02580     20.24624      4.27932        -0.045908     -0.050025     -0.226291
      1.25715     20.24271      6.02491        -0.065425     -0.063929      0.211019
      7.03262     20.24432      9.65898         0.012179     -0.113020     -0.265555
      1.23159     20.24806     11.49500         0.026341     -0.142069      0.274353
      7.02231     20.23865     15.10329        -0.031968     -0.083002     -0.242207
      1.22032     20.24162      0.55397        -0.012391     -0.104802      0.248970
      3.15403     20.23563      4.16015        -0.063457     -0.067369     -0.226867
      5.05093     20.22533      6.04268         0.008217     -0.112841      0.267621
      3.15567     20.24515      9.61036        -0.074386     -0.064174     -0.225119
      5.07405     20.23670     11.50499         0.005811     -0.122026      0.263623
      3.15257     20.23904     15.08604        -0.086253     -0.045017     -0.210092
      5.08005     20.23903      0.56229        -0.029581     -0.087942      0.238938
      6.39312     27.07163     10.52534        -0.006601      0.077230     -0.126897
      5.77547     26.17934     11.91930        -0.050816     -0.066006     -0.030215
      7.52783     26.20690     11.58503        -0.120742     -0.055769     -0.027762
      7.33588     23.50554     11.49723        -0.118380      0.071352     -0.028648
      5.60544     23.75551     11.83782        -0.087020      0.078199      0.022608
      6.09635     22.88644     10.38314        -0.034054     -0.114584     -0.164210
      6.18097     27.18968      7.09187         0.065939      0.269970      0.372714
      6.90217     26.38452      5.68575        -0.187465     -0.013152      0.147553
      5.13178     26.45002      5.88215         0.032528     -0.066913      0.109693
      4.96011     23.94998      5.80710         0.033776      0.047019      0.113452
      6.72210     23.77403      5.61506        -0.168916      0.025535      0.136124
      5.88388     22.99913      6.97294         0.025596     -0.338938      0.385501
      0.13901     26.22697      8.63981        -0.166576     -0.358986     -0.021334
      7.69693     23.63213      8.56214        -0.102147      0.353597     -0.002120
      6.35653     24.97516     10.27462        -0.079973     -0.014394     -0.240713
      6.11169     25.08546      7.17446         0.014449     -0.043876      0.788063
      6.52226     26.15233     11.10605         0.109562      0.149000      0.299890
      6.35072     23.73406     11.02613         0.156964     -0.130957      0.254435
      6.08005     26.32505      6.44449        -0.033388      0.032768     -1.020335
      5.91116     23.90366      6.37688        -0.032501      0.096573     -1.029217
 -----------------------------------------------------------------------------------
    total drift:                               -0.121357      0.036998      0.114891


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -894.9614675595 eV

  energy  without entropy=     -894.9767818621  energy(sigma->0) =     -894.96657233
 
 d Force = 0.1276585E+00[ 0.103E+00, 0.153E+00]  d Energy = 0.1273352E+00 0.323E-03
 d Force =-0.9863908E+02[-0.987E+02,-0.986E+02]  d Ewald  =-0.9863965E+02 0.570E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.127335  1 .order   -0.127659   -0.152731   -0.102586
  (g-gl).g = 0.112E+01      g.g   = 0.121E+01  gl.gl    = 0.651E+00
 g(Force)  = 0.121E+01   g(Stress)= 0.000E+00 ortho     =-0.139E-01
 gamma     =   1.72182
 trial     =   0.12887
 opt step  =   0.43178  (harmonic =   0.39252) maximal distance =0.05067660
 next E    =  -895.077830   (d E  =  -0.24370)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.9815622E-01  (-0.7582986E+01)
 number of electron     596.0000000 magnetization 
 augmentation part       -4.8258235 magnetization 

  free energy =  -0.894863312428E+03  energy without entropy=  -0.894879175337E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2216860E+00  (-0.2500775E+00)
 number of electron     595.9999997 magnetization 
 augmentation part       -4.8459015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8906
  0.8906

  free energy =  -0.895084998378E+03  energy without entropy=  -0.895100943493E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1249192E-01  (-0.6518013E-02)
 number of electron     595.9999997 magnetization 
 augmentation part       -4.8565448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3976
  1.0449  1.7503

  free energy =  -0.895072506461E+03  energy without entropy=  -0.895088463201E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.2582390E-03  (-0.3829634E-02)
 number of electron     595.9999997 magnetization 
 augmentation part       -4.8796988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3914
  2.1091  1.0326  1.0326

  free energy =  -0.895072248222E+03  energy without entropy=  -0.895088208255E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1568514E-02  (-0.1443431E-02)
 number of electron     595.9999997 magnetization 
 augmentation part       -4.8655010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2918
  2.2595  1.0351  1.0351  0.8373

  free energy =  -0.895073816736E+03  energy without entropy=  -0.895089747982E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.7540675E-04  (-0.1236894E-03)
 number of electron     595.9999997 magnetization 
 augmentation part       -4.8609949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2809
  2.3264  0.9431  0.9431  1.0959  1.0959

  free energy =  -0.895073892143E+03  energy without entropy=  -0.895089818836E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1674212E-04  (-0.3468506E-04)
 number of electron     595.9999997 magnetization 
 augmentation part       -4.8635707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3398
  2.4290  1.4012  1.4012  0.8083  0.9996  0.9996

  free energy =  -0.895073908885E+03  energy without entropy=  -0.895089837108E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8204108E-05  (-0.1195544E-04)
 number of electron     595.9999997 magnetization 
 augmentation part       -4.8633327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3313
  2.5510  1.6815  1.2159  0.9919  0.9919  0.9433  0.9433

  free energy =  -0.895073917089E+03  energy without entropy=  -0.895089844005E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2034191E-04  (-0.5375254E-05)
 number of electron     595.9999997 magnetization 
 augmentation part       -4.8631864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3004
  2.5874  1.8636  1.0426  0.9032  1.0418  1.0418  0.9615  0.9615

  free energy =  -0.895073937431E+03  energy without entropy=  -0.895089863535E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1153810E-04  (-0.8572557E-06)
 number of electron     595.9999997 magnetization 
 augmentation part       -4.8632478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3212
  2.5765  1.9411  0.8817  1.1272  1.1272  1.1462  1.1462  0.9726  0.9726

  free energy =  -0.895073948969E+03  energy without entropy=  -0.895089874668E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1466453E-04  (-0.6193969E-06)
 number of electron     595.9999997 magnetization 
 augmentation part       -4.8631867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4128
  2.7958  2.5837  1.5042  1.5042  0.9078  0.9078  1.0042  1.0042  0.9581  0.9581

  free energy =  -0.895073963634E+03  energy without entropy=  -0.895089888506E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.1361888E-04  (-0.3501062E-06)
 number of electron     595.9999997 magnetization 
 augmentation part       -4.8630634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4803
  3.5374  2.5247  1.5343  1.5343  0.9966  0.9966  1.1284  1.1284  1.0204  1.0204
  0.8617

  free energy =  -0.895073977253E+03  energy without entropy=  -0.895089901429E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.9983531E-05  (-0.4268746E-06)
 number of electron     595.9999997 magnetization 
 augmentation part       -4.8630634 magnetization 

  free energy =  -0.895073987236E+03  energy without entropy=  -0.895089911455E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.2714       2 -87.2725       3 -87.2676       4 -87.2687       5 -87.3339
       6 -87.3222       7 -87.3170       8 -87.3105       9 -87.1583      10 -87.1615
      11 -87.1460      12 -87.1493      13 -87.2746      14 -87.2756      15 -87.2716
      16 -87.2717      17 -87.2654      18 -87.2667      19 -87.2644      20 -87.2668
      21 -87.3299      22 -87.3353      23 -87.3334      24 -87.3327      25 -87.1510
      26 -87.1531      27 -87.1481      28 -87.1469      29 -87.2662      30 -87.2686
      31 -87.2643      32 -87.2652      33 -87.2662      34 -87.2653      35 -87.2670
      36 -87.2651      37 -87.3330      38 -87.3374      39 -87.3349      40 -87.3355
      41 -87.1535      42 -87.1497      43 -87.1435      44 -87.1488      45 -87.2691
      46 -87.2665      47 -87.2678      48 -87.2639      49 -87.2668      50 -87.2678
      51 -87.2684      52 -87.2685      53 -87.3298      54 -87.3258      55 -87.3337
      56 -87.3222      57 -87.1460      58 -87.1483      59 -87.1489      60 -87.1495
      61 -87.2711      62 -87.2701      63 -87.2734      64 -87.2717      65 -87.2640
      66 -87.2661      67 -87.2655      68 -87.2672      69 -87.3368      70 -87.3344
      71 -87.3334      72 -87.3346      73 -87.1487      74 -87.1437      75 -87.1501
      76 -87.1506      77 -87.2622      78 -87.2650      79 -87.2653      80 -87.2678
      81 -87.2649      82 -87.2649      83 -87.2663      84 -87.2652      85 -87.3329
      86 -87.3347      87 -87.3334      88 -87.3393      89 -87.1431      90 -87.1467
      91 -87.1454      92 -87.1476      93 -87.2672      94 -87.2610      95 -87.2682
      96 -87.2673      97 -87.2308      98 -74.3420      99 -74.3402     100 -74.3546
     101 -74.3546     102 -74.3544     103 -74.3602     104 -74.3469     105 -74.3717
     106 -74.3581     107 -74.3586     108 -74.3580     109 -74.3645     110 -74.3364
     111 -74.3369     112 -74.3404     113 -74.3523     114 -74.3577     115 -74.3572
     116 -74.3559     117 -74.3669     118 -74.3599     119 -74.3606     120 -74.3619
     121 -74.3532     122 -38.2953     123 -38.5263     124 -38.6179     125 -38.6001
     126 -38.6544     127 -38.6136     128 -38.6500     129 -38.5992     130 -38.6719
     131 -38.6099     132 -38.6777     133 -38.6204     134 -38.5338     135 -38.5284
     136 -38.6266     137 -38.5997     138 -38.6564     139 -38.6098     140 -38.6705
     141 -38.6336     142 -38.6660     143 -38.6194     144 -38.6859     145 -38.6126
     146 -35.9982     147 -35.7358     148 -35.6100     149 -35.6605     150 -35.7837
     151 -36.1041     152 -36.0257     153 -35.5304     154 -35.6779     155 -35.6920
     156 -35.5642     157 -35.9894     158 -34.1342     159 -34.1447     160 -67.0484
     161 -67.0668     162 -53.1012     163 -53.1446     164 -53.0788     165 -53.0744
 
 
 
 E-fermi :   1.9432     XC(G=0):  -6.8411     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8473      2.00000
      2     -18.8460      2.00000
      3     -18.8157      2.00000
      4     -18.8151      2.00000
      5     -18.8080      2.00000
      6     -18.7968      2.00000
      7     -18.6835      2.00000
      8     -18.6787      2.00000
      9     -18.6706      2.00000
     10     -18.6661      2.00000
     11     -18.6635      2.00000
     12     -18.6592      2.00000
     13     -18.6569      2.00000
     14     -18.6560      2.00000
     15     -18.6544      2.00000
     16     -18.6450      2.00000
     17     -18.6413      2.00000
     18     -18.6168      2.00000
     19     -18.5857      2.00000
     20     -18.5856      2.00000
     21     -18.5686      2.00000
     22     -18.5603      2.00000
     23     -18.5299      2.00000
     24     -18.4711      2.00000
     25     -16.4799      2.00000
     26     -16.2264      2.00000
     27     -11.5132      2.00000
     28     -11.4588      2.00000
     29      -9.8930      2.00000
     30      -9.7804      2.00000
     31      -9.5963      2.00000
     32      -9.4265      2.00000
     33      -9.4238      2.00000
     34      -9.1686      2.00000
     35      -9.1583      2.00000
     36      -9.1511      2.00000
     37      -9.0820      2.00000
     38      -8.7039      2.00000
     39      -8.6962      2.00000
     40      -8.4199      2.00000
     41      -8.1959      2.00000
     42      -8.1896      2.00000
     43      -8.0517      2.00000
     44      -8.0487      2.00000
     45      -7.9702      2.00000
     46      -7.9649      2.00000
     47      -7.9288      2.00000
     48      -7.9277      2.00000
     49      -7.7558      2.00000
     50      -7.7529      2.00000
     51      -7.7520      2.00000
     52      -7.7503      2.00000
     53      -7.7424      2.00000
     54      -7.7413      2.00000
     55      -7.7387      2.00000
     56      -7.6967      2.00000
     57      -7.6948      2.00000
     58      -7.6865      2.00000
     59      -7.6831      2.00000
     60      -7.6169      2.00000
     61      -7.6059      2.00000
     62      -7.6036      2.00000
     63      -7.5923      2.00000
     64      -7.4079      2.00000
     65      -7.4013      2.00000
     66      -7.3170      2.00000
     67      -7.3030      2.00000
     68      -7.2983      2.00000
     69      -7.2916      2.00000
     70      -7.0942      2.00000
     71      -7.0177      2.00000
     72      -6.9509      2.00000
     73      -6.9444      2.00000
     74      -6.8700      2.00000
     75      -6.8597      2.00000
     76      -6.8571      2.00000
     77      -6.8541      2.00000
     78      -6.7413      2.00000
     79      -6.7371      2.00000
     80      -6.6379      2.00000
     81      -6.6257      2.00000
     82      -6.5891      2.00000
     83      -6.5728      2.00000
     84      -6.4658      2.00000
     85      -6.3634      2.00000
     86      -6.3610      2.00000
     87      -6.2816      2.00000
     88      -6.2753      2.00000
     89      -6.2748      2.00000
     90      -6.2682      2.00000
     91      -6.0337      2.00000
     92      -5.7288      2.00000
     93      -5.6834      2.00000
     94      -5.6321      2.00000
     95      -5.6267      2.00000
     96      -5.6196      2.00000
     97      -5.6180      2.00000
     98      -5.5741      2.00000
     99      -5.5721      2.00000
    100      -5.5697      2.00000
    101      -5.5687      2.00000
    102      -5.5529      2.00000
    103      -5.5462      2.00000
    104      -5.3448      2.00000
    105      -5.3409      2.00000
    106      -5.2887      2.00000
    107      -5.2286      2.00000
    108      -5.0167      2.00000
    109      -5.0126      2.00000
    110      -4.9629      2.00000
    111      -4.9601      2.00000
    112      -4.9589      2.00000
    113      -4.9577      2.00000
    114      -4.8533      2.00000
    115      -4.8483      2.00000
    116      -4.8395      2.00000
    117      -4.7631      2.00000
    118      -4.7622      2.00000
    119      -4.7610      2.00000
    120      -4.7597      2.00000
    121      -4.6834      2.00000
    122      -4.6814      2.00000
    123      -4.6778      2.00000
    124      -4.6764      2.00000
    125      -4.6164      2.00000
    126      -4.6148      2.00000
    127      -4.6113      2.00000
    128      -4.6106      2.00000
    129      -4.5174      2.00000
    130      -4.5149      2.00000
    131      -4.4903      2.00000
    132      -4.4821      2.00000
    133      -4.4804      2.00000
    134      -4.3902      2.00000
    135      -4.3843      2.00000
    136      -4.0876      2.00000
    137      -4.0851      2.00000
    138      -3.9114      2.00000
    139      -3.9102      2.00000
    140      -3.8355      2.00000
    141      -3.7419      2.00000
    142      -3.7413      2.00000
    143      -3.6289      2.00000
    144      -3.6251      2.00000
    145      -3.5987      2.00000
    146      -3.4199      2.00000
    147      -3.3919      2.00000
    148      -3.3908      2.00000
    149      -3.3096      2.00000
    150      -3.0810      2.00000
    151      -3.0576      2.00000
    152      -3.0491      2.00000
    153      -3.0283      2.00000
    154      -3.0084      2.00000
    155      -2.9978      2.00000
    156      -2.8930      2.00000
    157      -2.8079      2.00000
    158      -2.8047      2.00000
    159      -2.6977      2.00000
    160      -2.5968      2.00000
    161      -2.5931      2.00000
    162      -2.5916      2.00000
    163      -2.5888      2.00000
    164      -2.5549      2.00000
    165      -2.5518      2.00000
    166      -2.5508      2.00000
    167      -2.5480      2.00000
    168      -2.4629      2.00000
    169      -2.3580      2.00000
    170      -2.3414      2.00000
    171      -2.3399      2.00000
    172      -2.3161      2.00000
    173      -2.3120      2.00000
    174      -2.2247      2.00000
    175      -2.2119      2.00000
    176      -2.2064      2.00000
    177      -2.2004      2.00000
    178      -2.1951      2.00000
    179      -2.0413      2.00000
    180      -2.0392      2.00000
    181      -2.0316      2.00000
    182      -2.0302      2.00000
    183      -2.0173      2.00000
    184      -2.0166      2.00000
    185      -1.9551      2.00000
    186      -1.9329      2.00000
    187      -1.9294      2.00000
    188      -1.9262      2.00000
    189      -1.9240      2.00000
    190      -1.9178      2.00000
    191      -1.8683      2.00000
    192      -1.8645      2.00000
    193      -1.8614      2.00000
    194      -1.8576      2.00000
    195      -1.8209      2.00000
    196      -1.8193      2.00000
    197      -1.8076      2.00000
    198      -1.8026      2.00000
    199      -1.7940      2.00000
    200      -1.7322      2.00000
    201      -1.7090      2.00000
    202      -1.7081      2.00000
    203      -1.6773      2.00000
    204      -1.6750      2.00000
    205      -1.6106      2.00000
    206      -1.5687      2.00000
    207      -1.5665      2.00000
    208      -1.5421      2.00000
    209      -1.5403      2.00000
    210      -1.5398      2.00000
    211      -1.5375      2.00000
    212      -1.5090      2.00000
    213      -1.4652      2.00000
    214      -1.4582      2.00000
    215      -1.4564      2.00000
    216      -1.4557      2.00000
    217      -1.4552      2.00000
    218      -1.4131      2.00000
    219      -1.4115      2.00000
    220      -1.3068      2.00000
    221      -1.1002      2.00000
    222      -1.0991      2.00000
    223      -0.8930      2.00000
    224      -0.8920      2.00000
    225      -0.8694      2.00000
    226      -0.8683      2.00000
    227      -0.8657      2.00000
    228      -0.8435      2.00000
    229      -0.7752      2.00000
    230      -0.7714      2.00000
    231      -0.7703      2.00000
    232      -0.7684      2.00000
    233      -0.7099      2.00000
    234      -0.7094      2.00000
    235      -0.6308      2.00000
    236      -0.6268      2.00000
    237      -0.6093      2.00000
    238      -0.4873      2.00000
    239      -0.4853      2.00000
    240      -0.4575      2.00000
    241      -0.4562      2.00000
    242      -0.4546      2.00000
    243      -0.4544      2.00000
    244      -0.4535      2.00000
    245      -0.4517      2.00000
    246      -0.4184      2.00000
    247      -0.2266      2.00000
    248      -0.2183      2.00000
    249      -0.1130      2.00000
    250      -0.0665      2.00000
    251      -0.0651      2.00000
    252      -0.0435      2.00000
    253      -0.0408      2.00000
    254      -0.0401      2.00000
    255      -0.0383      2.00000
    256      -0.0079      2.00000
    257      -0.0065      2.00000
    258       0.0167      2.00000
    259       0.0187      2.00000
    260       0.1066      2.00000
    261       0.1554      2.00000
    262       0.1646      2.00000
    263       0.1907      2.00000
    264       0.1933      2.00000
    265       0.1950      2.00000
    266       0.1962      2.00000
    267       0.2834      2.00000
    268       0.2856      2.00000
    269       0.4798      2.00000
    270       0.4835      2.00000
    271       0.4840      2.00000
    272       0.4847      2.00000
    273       0.4981      2.00000
    274       0.5630      2.00000
    275       0.5699      2.00000
    276       0.6583      2.00000
    277       0.6601      2.00000
    278       0.7224      2.00000
    279       0.7225      2.00000
    280       0.7642      2.00000
    281       0.7665      2.00000
    282       0.7770      2.00000
    283       0.8262      2.00000
    284       0.8799      2.00000
    285       1.0080      2.00000
    286       1.0108      2.00000
    287       1.0123      2.00000
    288       1.0933      2.00000
    289       1.0968      2.00000
    290       1.1209      2.00000
    291       1.2145      2.00000
    292       1.2209      2.00000
    293       1.2290      2.00001
    294       1.2352      2.00001
    295       1.5008      2.00760
    296       1.5377      2.01461
    297       1.7386      2.05470
    298       1.8022      1.92308
    299       2.6369     -0.00001
    300       2.7634     -0.00000
    301       2.7699     -0.00000
    302       2.8619     -0.00000
    303       2.8645     -0.00000
    304       2.8659     -0.00000
    305       2.8783     -0.00000
    306       2.9833     -0.00000
    307       2.9873     -0.00000
    308       3.1754     -0.00000
    309       3.1844     -0.00000
    310       3.3214     -0.00000
    311       3.4598     -0.00000
    312       3.5279     -0.00000
    313       3.5299     -0.00000
    314       3.5552     -0.00000
    315       3.5574     -0.00000
    316       3.6995     -0.00000
    317       3.7021     -0.00000
    318       3.7354     -0.00000
    319       3.7368     -0.00000
    320       3.7728     -0.00000
    321       3.7737     -0.00000
    322       3.8231     -0.00000
    323       3.8237     -0.00000
    324       3.8291     -0.00000
    325       3.8304     -0.00000
    326       3.8639     -0.00000
    327       3.8923     -0.00000
    328       3.8932     -0.00000
    329       3.8936     -0.00000
    330       3.8940     -0.00000
    331       3.9080     -0.00000
    332       3.9128     -0.00000
    333       3.9701     -0.00000
    334       3.9713     -0.00000
    335       4.0852     -0.00000
    336       4.0872     -0.00000
    337       4.1059     -0.00000
    338       4.1149     -0.00000
    339       4.1165     -0.00000
    340       4.1181     -0.00000
    341       4.1342     -0.00000
    342       4.1414     -0.00000
    343       4.2234     -0.00000
    344       4.3423     -0.00000
    345       4.3496     -0.00000
    346       4.3975     -0.00000
    347       4.4553     -0.00000
    348       4.5219     -0.00000
    349       4.5240     -0.00000
    350       4.5283     -0.00000
    351       4.5291     -0.00000
    352       4.5296     -0.00000
    353       4.5823     -0.00000
    354       4.5841     -0.00000
    355       4.7266     -0.00000
    356       4.7285     -0.00000
    357       4.7479     -0.00000
    358       4.8160     -0.00000
    359       4.8357     -0.00000
    360       4.8381     -0.00000
    361       4.8412     -0.00000
    362       4.8440     -0.00000
    363       4.9078     -0.00000
    364       4.9316     -0.00000
    365       4.9347     -0.00000
    366       5.0098     -0.00000
    367       5.0137     -0.00000
    368       5.0627     -0.00000
    369       5.0766     -0.00000
    370       5.1991     -0.00000
    371       5.2005     -0.00000
    372       5.2012     -0.00000
    373       5.2203     -0.00000
    374       5.2208     -0.00000
    375       5.2889     -0.00000
    376       5.3052     -0.00000
    377       5.3419     -0.00000
    378       5.3762     -0.00000
    379       5.4202     -0.00000
    380       5.4607     -0.00000
    381       5.4812     -0.00000
    382       5.4858     -0.00000
    383       5.5223     -0.00000
    384       5.5369     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7945      2.00000
      2     -18.7920      2.00000
      3     -18.7825      2.00000
      4     -18.7824      2.00000
      5     -18.7714      2.00000
      6     -18.7684      2.00000
      7     -18.7659      2.00000
      8     -18.7622      2.00000
      9     -18.7598      2.00000
     10     -18.7569      2.00000
     11     -18.7405      2.00000
     12     -18.7165      2.00000
     13     -18.6062      2.00000
     14     -18.6058      2.00000
     15     -18.6016      2.00000
     16     -18.5987      2.00000
     17     -18.5979      2.00000
     18     -18.5956      2.00000
     19     -18.5810      2.00000
     20     -18.5793      2.00000
     21     -18.5767      2.00000
     22     -18.5695      2.00000
     23     -18.5414      2.00000
     24     -18.4721      2.00000
     25     -16.4799      2.00000
     26     -16.2264      2.00000
     27     -11.5132      2.00000
     28     -11.4588      2.00000
     29      -9.7803      2.00000
     30      -9.3682      2.00000
     31      -9.3650      2.00000
     32      -9.1683      2.00000
     33      -9.0881      2.00000
     34      -9.0779      2.00000
     35      -8.9279      2.00000
     36      -8.9267      2.00000
     37      -8.9258      2.00000
     38      -8.9214      2.00000
     39      -8.6782      2.00000
     40      -8.6762      2.00000
     41      -8.6720      2.00000
     42      -8.6593      2.00000
     43      -8.6014      2.00000
     44      -8.5881      2.00000
     45      -8.2575      2.00000
     46      -8.2564      2.00000
     47      -8.2495      2.00000
     48      -8.2338      2.00000
     49      -7.9849      2.00000
     50      -7.9709      2.00000
     51      -7.8264      2.00000
     52      -7.8223      2.00000
     53      -7.8099      2.00000
     54      -7.8020      2.00000
     55      -7.6535      2.00000
     56      -7.6510      2.00000
     57      -7.6491      2.00000
     58      -7.6463      2.00000
     59      -7.6329      2.00000
     60      -7.6239      2.00000
     61      -7.6121      2.00000
     62      -7.6036      2.00000
     63      -7.3522      2.00000
     64      -7.3358      2.00000
     65      -7.3035      2.00000
     66      -7.3007      2.00000
     67      -7.2938      2.00000
     68      -7.2876      2.00000
     69      -7.2459      2.00000
     70      -7.2444      2.00000
     71      -7.2422      2.00000
     72      -7.2354      2.00000
     73      -7.0176      2.00000
     74      -6.8983      2.00000
     75      -6.8949      2.00000
     76      -6.8632      2.00000
     77      -6.8592      2.00000
     78      -6.7000      2.00000
     79      -6.6862      2.00000
     80      -6.6757      2.00000
     81      -6.6671      2.00000
     82      -6.6517      2.00000
     83      -6.6324      2.00000
     84      -6.6114      2.00000
     85      -6.6050      2.00000
     86      -6.5743      2.00000
     87      -6.5560      2.00000
     88      -6.1367      2.00000
     89      -6.1344      2.00000
     90      -6.0047      2.00000
     91      -5.9950      2.00000
     92      -5.6817      2.00000
     93      -5.6444      2.00000
     94      -5.6395      2.00000
     95      -5.5791      2.00000
     96      -5.5782      2.00000
     97      -5.5611      2.00000
     98      -5.5508      2.00000
     99      -5.4923      2.00000
    100      -5.4913      2.00000
    101      -5.4856      2.00000
    102      -5.4835      2.00000
    103      -5.4697      2.00000
    104      -5.4597      2.00000
    105      -5.2895      2.00000
    106      -5.1640      2.00000
    107      -5.1607      2.00000
    108      -5.1427      2.00000
    109      -5.1392      2.00000
    110      -5.0179      2.00000
    111      -5.0124      2.00000
    112      -4.9354      2.00000
    113      -4.9284      2.00000
    114      -4.8404      2.00000
    115      -4.5365      2.00000
    116      -4.5335      2.00000
    117      -4.5314      2.00000
    118      -4.5285      2.00000
    119      -4.5269      2.00000
    120      -4.5251      2.00000
    121      -4.5217      2.00000
    122      -4.5195      2.00000
    123      -4.1966      2.00000
    124      -4.1963      2.00000
    125      -4.1952      2.00000
    126      -4.1947      2.00000
    127      -4.1881      2.00000
    128      -4.1850      2.00000
    129      -4.1846      2.00000
    130      -4.1811      2.00000
    131      -4.1025      2.00000
    132      -4.0881      2.00000
    133      -3.8347      2.00000
    134      -3.7848      2.00000
    135      -3.7736      2.00000
    136      -3.7563      2.00000
    137      -3.7556      2.00000
    138      -3.5578      2.00000
    139      -3.5459      2.00000
    140      -3.5342      2.00000
    141      -3.5319      2.00000
    142      -3.5147      2.00000
    143      -3.4924      2.00000
    144      -3.4209      2.00000
    145      -3.3106      2.00000
    146      -3.1904      2.00000
    147      -3.1887      2.00000
    148      -3.1860      2.00000
    149      -3.1836      2.00000
    150      -3.1571      2.00000
    151      -3.1448      2.00000
    152      -3.0144      2.00000
    153      -2.8932      2.00000
    154      -2.8016      2.00000
    155      -2.7937      2.00000
    156      -2.7595      2.00000
    157      -2.7509      2.00000
    158      -2.7099      2.00000
    159      -2.7058      2.00000
    160      -2.7049      2.00000
    161      -2.7021      2.00000
    162      -2.6112      2.00000
    163      -2.6106      2.00000
    164      -2.6095      2.00000
    165      -2.6091      2.00000
    166      -2.5916      2.00000
    167      -2.5875      2.00000
    168      -2.5869      2.00000
    169      -2.5818      2.00000
    170      -2.4619      2.00000
    171      -2.4041      2.00000
    172      -2.4002      2.00000
    173      -2.3545      2.00000
    174      -2.2717      2.00000
    175      -2.2692      2.00000
    176      -2.0826      2.00000
    177      -2.0776      2.00000
    178      -2.0757      2.00000
    179      -2.0674      2.00000
    180      -2.0668      2.00000
    181      -2.0603      2.00000
    182      -2.0450      2.00000
    183      -2.0441      2.00000
    184      -2.0360      2.00000
    185      -2.0218      2.00000
    186      -1.9864      2.00000
    187      -1.9845      2.00000
    188      -1.9623      2.00000
    189      -1.9595      2.00000
    190      -1.9573      2.00000
    191      -1.9535      2.00000
    192      -1.9327      2.00000
    193      -1.9305      2.00000
    194      -1.8919      2.00000
    195      -1.8875      2.00000
    196      -1.8735      2.00000
    197      -1.8676      2.00000
    198      -1.8366      2.00000
    199      -1.8105      2.00000
    200      -1.7644      2.00000
    201      -1.7633      2.00000
    202      -1.7597      2.00000
    203      -1.7584      2.00000
    204      -1.6938      2.00000
    205      -1.6777      2.00000
    206      -1.6688      2.00000
    207      -1.6648      2.00000
    208      -1.6594      2.00000
    209      -1.6567      2.00000
    210      -1.6442      2.00000
    211      -1.6409      2.00000
    212      -1.6323      2.00000
    213      -1.6303      2.00000
    214      -1.6138      2.00000
    215      -1.6108      2.00000
    216      -1.6060      2.00000
    217      -1.5119      2.00000
    218      -1.5111      2.00000
    219      -1.4916      2.00000
    220      -1.4908      2.00000
    221      -1.4867      2.00000
    222      -1.4854      2.00000
    223      -1.3607      2.00000
    224      -1.3582      2.00000
    225      -1.2853      2.00000
    226      -1.2838      2.00000
    227      -1.2555      2.00000
    228      -1.2545      2.00000
    229      -1.2540      2.00000
    230      -1.2522      2.00000
    231      -1.0458      2.00000
    232      -1.0453      2.00000
    233      -1.0418      2.00000
    234      -1.0402      2.00000
    235      -0.9703      2.00000
    236      -0.9693      2.00000
    237      -0.8600      2.00000
    238      -0.8583      2.00000
    239      -0.6868      2.00000
    240      -0.6841      2.00000
    241      -0.6786      2.00000
    242      -0.6765      2.00000
    243      -0.6315      2.00000
    244      -0.6277      2.00000
    245      -0.6250      2.00000
    246      -0.6244      2.00000
    247      -0.6078      2.00000
    248      -0.6054      2.00000
    249      -0.5823      2.00000
    250      -0.5806      2.00000
    251      -0.4551      2.00000
    252      -0.4466      2.00000
    253      -0.2130      2.00000
    254      -0.2122      2.00000
    255      -0.2114      2.00000
    256      -0.2103      2.00000
    257      -0.1441      2.00000
    258      -0.1428      2.00000
    259      -0.1415      2.00000
    260      -0.1405      2.00000
    261      -0.0628      2.00000
    262      -0.0611      2.00000
    263      -0.0593      2.00000
    264      -0.0562      2.00000
    265      -0.0461      2.00000
    266      -0.0285      2.00000
    267       0.0583      2.00000
    268       0.0609      2.00000
    269       0.2493      2.00000
    270       0.2508      2.00000
    271       0.2588      2.00000
    272       0.2632      2.00000
    273       0.3488      2.00000
    274       0.3604      2.00000
    275       0.3837      2.00000
    276       0.3920      2.00000
    277       0.4036      2.00000
    278       0.4112      2.00000
    279       0.4438      2.00000
    280       0.4458      2.00000
    281       0.4539      2.00000
    282       0.4541      2.00000
    283       0.6618      2.00000
    284       0.6625      2.00000
    285       0.6711      2.00000
    286       0.6753      2.00000
    287       0.7787      2.00000
    288       0.8785      2.00000
    289       0.9772      2.00000
    290       0.9775      2.00000
    291       0.9804      2.00000
    292       0.9818      2.00000
    293       1.0133      2.00000
    294       1.0161      2.00000
    295       1.0419      2.00000
    296       1.0442      2.00000
    297       1.0522      2.00000
    298       1.0560      2.00000
    299       2.9545     -0.00000
    300       2.9603     -0.00000
    301       3.1833     -0.00000
    302       3.1838     -0.00000
    303       3.5663     -0.00000
    304       3.5682     -0.00000
    305       3.5747     -0.00000
    306       3.5783     -0.00000
    307       3.6858     -0.00000
    308       3.6871     -0.00000
    309       3.6881     -0.00000
    310       3.6915     -0.00000
    311       3.8108     -0.00000
    312       3.8113     -0.00000
    313       3.8126     -0.00000
    314       3.8133     -0.00000
    315       4.0141     -0.00000
    316       4.0199     -0.00000
    317       4.0206     -0.00000
    318       4.0218     -0.00000
    319       4.0483     -0.00000
    320       4.0499     -0.00000
    321       4.0675     -0.00000
    322       4.0695     -0.00000
    323       4.0717     -0.00000
    324       4.0735     -0.00000
    325       4.2741     -0.00000
    326       4.2780     -0.00000
    327       4.2799     -0.00000
    328       4.2826     -0.00000
    329       4.5294     -0.00000
    330       4.5309     -0.00000
    331       4.5324     -0.00000
    332       4.5340     -0.00000
    333       4.5833     -0.00000
    334       4.5847     -0.00000
    335       4.6673     -0.00000
    336       4.6678     -0.00000
    337       4.7205     -0.00000
    338       4.7358     -0.00000
    339       4.8244     -0.00000
    340       4.8388     -0.00000
    341       4.8587     -0.00000
    342       4.8595     -0.00000
    343       4.8626     -0.00000
    344       4.8631     -0.00000
    345       4.9079     -0.00000
    346       4.9092     -0.00000
    347       4.9113     -0.00000
    348       4.9146     -0.00000
    349       5.0084     -0.00000
    350       5.0152     -0.00000
    351       5.2038     -0.00000
    352       5.2153     -0.00000
    353       5.2175     -0.00000
    354       5.2185     -0.00000
    355       5.2200     -0.00000
    356       5.2384     -0.00000
    357       5.2444     -0.00000
    358       5.2529     -0.00000
    359       5.2577     -0.00000
    360       5.3385     -0.00000
    361       5.3424     -0.00000
    362       5.3526     -0.00000
    363       5.4039     -0.00000
    364       5.4052     -0.00000
    365       5.4063     -0.00000
    366       5.4076     -0.00000
    367       5.4365     -0.00000
    368       5.4667     -0.00000
    369       5.4753     -0.00000
    370       5.4808     -0.00000
    371       5.4973     -0.00000
    372       5.5029     -0.00000
    373       5.5190     -0.00000
    374       5.5367     -0.00000
    375       5.5397     -0.00000
    376       5.5639     -0.00000
    377       5.6754     -0.00000
    378       5.6830     -0.00000
    379       5.7093     -0.00000
    380       5.7519     -0.00000
    381       5.7521     -0.00000
    382       5.7741     -0.00000
    383       5.7798     -0.00000
    384       5.7873     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.887  26.353  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.353  36.776  -0.000   0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.000   4.249   0.000  -0.000   7.921   0.000  -0.000
  0.000   0.000   0.000   4.249  -0.000   0.000   7.921  -0.000
  0.000   0.000  -0.000  -0.000   4.249  -0.000  -0.000   7.920
 -0.000  -0.000   7.921   0.000  -0.000  14.777   0.000  -0.000
  0.000   0.001   0.000   7.921  -0.000   0.000  14.777  -0.000
  0.000   0.000  -0.000  -0.000   7.920  -0.000  -0.000  14.776
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001  -0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.004   0.001   0.000   0.000  -0.000
  0.001   0.001   2.899  -0.003  -0.000  -0.649   0.000  -0.000
 -0.001  -0.004  -0.003   2.894   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.936  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   21061.50805-29693.31092 20773.24955    62.39084   -16.28000   116.22960
  Hartree 28438.81228-22452.78647 28136.98611    40.90634   -20.59428    79.24730
  E(xc)   -2181.53884 -2174.48500 -2180.22799     0.08453     0.01003     0.12399
  Local  -57016.04978 44936.59679-56479.28377  -101.05799    38.28372  -192.01337
  n-local  3002.50115  3015.67133  2963.18944     0.74207     0.26713     0.88867
  augment  -396.80537  -406.14663  -383.54237    -0.09129    -0.05708    -0.14184
  Kinetic  6847.70908  6492.64479  6915.78859    -3.48592    -1.67566    -4.67540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       18.4875717    -19.4651020      8.5105700     -0.5114314     -0.0461304     -0.3410604
  in kB        8.2004652     -8.6340648      3.7750027     -0.2268538     -0.0204619     -0.1512829
  external PRESSURE =       1.1138010 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.401E-03 0.271E+02 0.153E+01   0.108E-01 -.271E+02 -.161E+01   -.281E-01 -.506E-01 0.998E-01   -.166E-05 -.145E-04 -.353E-04
   -.443E-02 -.167E+02 0.167E+01   0.155E-01 0.166E+02 -.159E+01   -.279E-01 0.733E-01 -.993E-01   0.836E-07 0.264E-04 -.663E-04
   0.431E-01 0.271E+02 0.155E+01   -.271E-01 -.271E+02 -.145E+01   -.305E-01 -.558E-01 -.122E+00   0.918E-05 -.498E-04 -.942E-05
   0.496E-01 -.170E+02 0.670E+00   -.341E-01 0.170E+02 -.779E+00   -.307E-01 0.617E-01 0.121E+00   0.592E-05 -.244E-05 -.545E-04
   -.150E+01 -.115E+03 0.877E+01   0.927E+00 0.114E+03 -.541E+01   0.636E+00 0.625E+00 -.355E+01   0.454E-05 -.340E-03 0.107E-04
   0.200E+00 0.128E+03 0.107E+02   -.729E+00 -.128E+03 -.140E+02   0.497E+00 -.500E+00 0.356E+01   0.833E-04 -.679E-03 0.527E-03
   -.687E+00 -.111E+03 0.235E+02   0.534E-01 0.110E+03 -.266E+02   0.555E+00 0.707E+00 0.328E+01   0.353E-04 -.243E-03 0.139E-03
   -.117E+01 0.133E+03 -.660E+01   0.486E+00 -.132E+03 0.973E+01   0.684E+00 -.712E+00 -.333E+01   0.593E-04 0.514E-03 0.514E-03
   0.354E+00 0.118E+03 0.183E+00   -.362E+00 -.119E+03 -.793E+00   0.545E-01 0.656E+00 0.322E+00   0.138E-04 0.757E-04 0.166E-03
   0.257E+00 -.111E+03 0.928E+01   -.258E+00 0.112E+03 -.868E+01   0.136E-01 -.605E+00 -.377E+00   -.312E-06 -.228E-03 0.218E-04
   0.893E+00 0.116E+03 0.712E+01   -.881E+00 -.116E+03 -.648E+01   -.440E-01 0.806E+00 -.378E+00   0.492E-04 0.376E-04 0.496E-04
   0.955E+00 -.112E+03 -.979E+00   -.936E+00 0.113E+03 0.341E+00   -.440E-01 -.751E+00 0.401E+00   0.179E-04 -.221E-03 0.379E-04
   -.374E+00 -.598E+02 0.385E+01   0.379E+00 0.597E+02 -.379E+01   -.408E-01 0.189E+00 -.335E-02   -.536E-05 0.333E-05 -.147E-04
   -.345E+00 0.714E+02 0.145E+01   0.342E+00 -.713E+02 -.152E+01   -.357E-01 -.210E+00 0.232E-01   0.507E-05 0.683E-04 0.177E-04
   -.260E+00 -.580E+02 0.354E+01   0.254E+00 0.579E+02 -.358E+01   -.290E-01 0.196E+00 0.859E-03   0.105E-04 0.393E-04 -.172E-05
   -.277E+00 0.716E+02 0.759E+00   0.275E+00 -.715E+02 -.708E+00   -.335E-01 -.193E+00 -.913E-02   0.226E-04 0.108E-03 -.921E-05
   -.526E-02 0.272E+02 -.703E+00   0.184E-01 -.271E+02 0.609E+00   -.295E-01 -.548E-01 0.105E+00   -.290E-05 -.601E-04 0.577E-04
   -.208E-01 -.145E+02 0.334E+00   0.317E-01 0.145E+02 -.229E+00   -.277E-01 0.611E-01 -.114E+00   -.327E-05 0.232E-04 0.300E-04
   0.567E-02 0.272E+02 -.120E+01   0.615E-02 -.272E+02 0.131E+01   -.292E-01 -.509E-01 -.113E+00   0.786E-06 -.294E-04 0.542E-04
   0.210E-01 -.148E+02 0.119E+01   -.854E-02 0.147E+02 -.129E+01   -.278E-01 0.544E-01 0.114E+00   0.638E-05 0.457E-04 -.614E-08
   -.256E+01 -.102E+03 -.158E+02   0.195E+01 0.101E+03 0.190E+02   0.639E+00 0.684E+00 -.331E+01   0.127E-04 -.304E-03 0.278E-04
   -.157E+01 0.118E+03 0.102E+02   0.969E+00 -.117E+03 -.134E+02   0.615E+00 -.659E+00 0.343E+01   0.715E-05 0.424E-03 -.183E-03
   -.194E+01 -.109E+03 -.119E+00   0.129E+01 0.109E+03 -.303E+01   0.654E+00 0.712E+00 0.330E+01   0.977E-05 -.195E-03 -.113E-03
   -.113E+01 0.121E+03 -.579E+01   0.494E+00 -.120E+03 0.894E+01   0.634E+00 -.671E+00 -.335E+01   0.371E-04 0.169E-03 -.162E-03
   0.123E+00 0.114E+03 -.508E+01   -.133E+00 -.114E+03 0.447E+01   0.322E-01 0.782E+00 0.328E+00   0.175E-06 0.193E-03 -.699E-04
   -.113E+00 -.988E+02 0.450E+01   0.946E-01 0.995E+02 -.383E+01   0.452E-01 -.805E+00 -.387E+00   -.625E-05 -.136E-03 -.441E-04
   0.269E+00 0.115E+03 0.297E+00   -.276E+00 -.116E+03 0.337E+00   0.189E-01 0.800E+00 -.360E+00   0.558E-05 0.216E-03 -.923E-04
   0.549E+00 -.996E+02 0.698E+00   -.507E+00 0.100E+03 -.137E+01   -.972E-02 -.877E+00 0.394E+00   0.784E-05 -.140E-03 0.184E-04
   -.441E+00 -.562E+02 -.137E+01   0.442E+00 0.561E+02 0.143E+01   -.377E-01 0.182E+00 -.136E-01   -.422E-05 -.350E-05 -.340E-04
   -.354E+00 0.693E+02 0.128E+00   0.360E+00 -.691E+02 -.194E+00   -.415E-01 -.214E+00 0.353E-01   -.580E-05 -.593E-04 0.242E-04
   -.350E+00 -.572E+02 -.286E+01   0.354E+00 0.571E+02 0.280E+01   -.399E-01 0.164E+00 0.134E-01   0.605E-06 -.683E-04 -.370E-05
   -.252E+00 0.694E+02 0.124E+01   0.252E+00 -.693E+02 -.118E+01   -.352E-01 -.156E+00 -.182E-03   0.123E-04 -.995E-04 0.114E-04
   0.282E-02 0.272E+02 -.101E+01   0.852E-02 -.271E+02 0.903E+00   -.273E-01 -.594E-01 0.127E+00   -.614E-06 0.463E-04 -.202E-04
   -.109E-01 -.162E+02 -.183E+01   0.223E-01 0.162E+02 0.192E+01   -.275E-01 0.601E-01 -.109E+00   -.126E-05 -.742E-04 0.349E-04
   0.177E-01 0.271E+02 -.124E+00   -.623E-02 -.271E+02 0.222E+00   -.280E-01 -.437E-01 -.114E+00   0.209E-05 0.468E-04 -.461E-04
   0.352E-02 -.156E+02 -.208E+01   0.649E-02 0.155E+02 0.198E+01   -.276E-01 0.532E-01 0.125E+00   0.123E-05 -.635E-04 0.548E-04
   -.114E+01 -.126E+03 -.188E+02   0.523E+00 0.126E+03 0.220E+02   0.632E+00 0.717E+00 -.336E+01   0.954E-05 -.194E-03 0.144E-03
   -.107E+01 0.130E+03 0.271E+01   0.449E+00 -.129E+03 -.590E+01   0.620E+00 -.687E+00 0.339E+01   0.766E-06 0.351E-03 -.224E-03
   -.910E+00 -.129E+03 0.753E+01   0.276E+00 0.129E+03 -.107E+02   0.651E+00 0.670E+00 0.336E+01   0.209E-04 -.913E-04 0.613E-05
   -.107E+01 0.127E+03 -.176E+02   0.453E+00 -.126E+03 0.208E+02   0.634E+00 -.679E+00 -.337E+01   0.179E-04 0.200E-03 -.113E-03
   0.485E+00 0.120E+03 -.537E+01   -.471E+00 -.121E+03 0.471E+01   -.155E-02 0.785E+00 0.343E+00   0.117E-04 0.333E-03 -.411E-04
   0.146E+00 -.108E+03 -.331E+01   -.151E+00 0.109E+03 0.396E+01   0.317E-01 -.811E+00 -.370E+00   0.654E-06 -.235E-03 0.129E-06
   0.480E+00 0.120E+03 0.338E+01   -.461E+00 -.121E+03 -.270E+01   -.141E-02 0.924E+00 -.391E+00   0.160E-04 0.289E-03 0.673E-04
   0.153E+00 -.105E+03 -.105E+02   -.160E+00 0.106E+03 0.980E+01   0.345E-01 -.807E+00 0.389E+00   0.345E-05 -.195E-03 -.594E-04
   -.388E+00 -.618E+02 -.233E+01   0.387E+00 0.617E+02 0.238E+01   -.357E-01 0.190E+00 0.311E-02   0.144E-05 -.153E-03 0.197E-04
   -.342E+00 0.712E+02 -.186E+01   0.341E+00 -.710E+02 0.179E+01   -.346E-01 -.182E+00 0.153E-01   -.805E-06 0.161E-03 -.226E-04
   -.227E+00 -.624E+02 -.561E+00   0.229E+00 0.623E+02 0.515E+00   -.392E-01 0.163E+00 -.177E-01   0.534E-05 -.114E-03 0.394E-04
   -.306E+00 0.705E+02 -.195E+01   0.323E+00 -.704E+02 0.202E+01   -.484E-01 -.190E+00 -.163E-01   -.970E-05 0.101E-03 -.418E-04
   -.146E-02 0.271E+02 0.151E+01   0.118E-01 -.270E+02 -.161E+01   -.266E-01 -.428E-01 0.114E+00   0.114E-05 -.250E-04 -.432E-04
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   -.711E+01 -.102E+03 -.131E+03   0.751E+01 0.104E+03 0.133E+03   -.465E+00 -.270E+01 -.204E+01   0.120E-03 -.196E-03 0.190E-02
   0.107E+02 -.500E+02 -.121E+03   -.107E+02 0.475E+02 0.124E+03   -.839E-01 0.271E+01 -.199E+01   0.802E-04 0.743E-03 0.164E-02
   0.133E+02 -.974E+02 0.119E+03   -.135E+02 0.100E+03 -.121E+03   0.147E+00 -.284E+01 0.175E+01   0.255E-03 0.121E-03 -.267E-03
   0.315E+02 -.373E+02 0.127E+03   -.321E+02 0.344E+02 -.129E+03   0.516E+00 0.281E+01 0.178E+01   0.289E-03 0.561E-03 -.712E-04
 -----------------------------------------------------------------------------------------------
   0.479E+03 -.486E+00 0.198E+01   -.568E-13 -.121E-12 -.199E-12   -.479E+03 0.562E+00 -.188E+01   0.218E-02 0.192E-02 0.112E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.016372      0.003443      0.014509
      0.00000     12.39458      3.05075        -0.016298      0.010834     -0.016631
      1.93346     10.46111      5.78509        -0.013903     -0.009215     -0.015695
      1.93346     12.39458      1.68358        -0.014661      0.013165      0.010661
     -0.06367     18.11047      4.47843         0.064226     -0.055803     -0.189609
     -0.06381      4.75209      2.99463        -0.032716      0.134533      0.174359
      1.88103     18.10164      5.76119        -0.078283     -0.056507      0.150785
      1.87144      4.75828      1.71493         0.003016      0.063213     -0.200770
     -0.05813      6.60694      4.44943         0.046557      0.007494     -0.287374
     -0.05489     16.25159      3.02712         0.012649     -0.010825      0.228003
      1.87931      6.60636      5.75866        -0.031631      0.116771      0.263495
      1.87980     16.24668      1.71046        -0.024314     -0.071235     -0.237486
      0.00000     14.32804      4.41792        -0.035200      0.074547      0.053184
      0.00000      8.52765      3.05075        -0.037871     -0.065340     -0.045865
      1.93346     14.32804      5.78509        -0.034928      0.041878     -0.044142
      1.93346      8.52765      1.68358        -0.034521     -0.042255      0.041179
      0.00000     10.46111      9.88659        -0.015801     -0.007318      0.010185
      0.00000     12.39458      8.51942        -0.016260      0.010283     -0.009627
      1.93346     10.46111     11.25376        -0.016807     -0.011870     -0.011327
      1.93346     12.39458      7.15225        -0.014773      0.009961      0.010529
     -0.06771     18.10344      9.92723         0.035670      0.001806     -0.147779
     -0.06221      4.74811      8.48004         0.014366      0.061375      0.224856
      1.86722     18.10744     11.21961         0.000536     -0.035645      0.140890
      1.87038      4.74879      7.19136        -0.005913      0.040778     -0.209949
     -0.05393      6.60652      9.91837         0.023335      0.086591     -0.287862
     -0.05606     16.25012      8.49151         0.026954     -0.130745      0.285447
      1.88065      6.60538     11.22659         0.012098      0.102298      0.274392
      1.87984     16.24283      7.18757         0.033026     -0.095567     -0.279750
      0.00000     14.32804      9.88659        -0.035808      0.058709      0.046381
      0.00000      8.52765      8.51942        -0.034354     -0.066069     -0.031034
      1.93346     14.32804     11.25376        -0.034721      0.038229     -0.051445
      1.93346      8.52765      7.15225        -0.034255     -0.043095      0.053302
      0.00000     10.46111     15.35526        -0.015424     -0.008788      0.020931
      0.00000     12.39458     13.98809        -0.015573      0.010601     -0.012865
      1.93346     10.46111      0.31642        -0.015922      0.000809     -0.016690
      1.93346     12.39458     12.62092        -0.017034      0.010039      0.020956
     -0.06204     18.10516     15.38861         0.015588     -0.031635     -0.182768
     -0.06074      4.74907     13.94965        -0.001035      0.015535      0.201703
      1.86953     18.10564      0.27550         0.017122     -0.050250      0.181067
      1.87176      4.74669     12.66050         0.022535      0.048889     -0.195408
     -0.05552      6.60667     15.38476         0.012712      0.108684     -0.310600
     -0.05559     16.24622     13.95631         0.027587     -0.093642      0.280220
      1.87690      6.60994      0.28387         0.018070      0.123373      0.294499
      1.87806     16.24792     12.64769         0.028092     -0.111529     -0.260111
      0.00000     14.32804     15.35526        -0.035886      0.049091      0.050765
      0.00000      8.52765     13.98809        -0.035917     -0.051890     -0.049185
      1.93346     14.32804      0.31642        -0.036995      0.046078     -0.064242
      1.93346      8.52765     12.62092        -0.031154     -0.053227      0.057576
      3.86693     10.46111      4.41792        -0.015718      0.004486      0.005722
      3.86693     12.39458      3.05075        -0.014638      0.008712     -0.007371
      5.80039     10.46111      5.78509        -0.015766     -0.008910     -0.017277
      5.80039     12.39458      1.68358        -0.015827      0.012233      0.009880
      3.79920     18.09708      4.45456         0.055646     -0.009497     -0.164848
      3.79562      4.76400      3.01066         0.023391     -0.040190      0.210008
      5.72556     18.10001      5.75708         0.100996      0.004651      0.148101
      5.72318      4.76445      1.71965         0.137438      0.012128     -0.153578
      3.80926      6.60912      4.45100         0.029659      0.145734     -0.291268
      3.81306     16.24657      3.01780         0.011094     -0.130860      0.278614
      5.74078      6.60681      5.75903         0.068676      0.097943      0.247482
      5.74383     16.24563      1.70857         0.091212     -0.052867     -0.220647
      3.86693     14.32804      4.41792        -0.036744      0.064643      0.031250
      3.86693      8.52765      3.05075        -0.038917     -0.044702     -0.034131
      5.80039     14.32804      5.78509        -0.042907      0.028614     -0.053273
      5.80039      8.52765      1.68358        -0.042573     -0.041641      0.038459
      3.86693     10.46111      9.88659        -0.015250     -0.008909      0.010355
      3.86693     12.39458      8.51942        -0.015017      0.011102     -0.009028
      5.80039     10.46111     11.25376        -0.015044     -0.010660     -0.011456
      5.80039     12.39458      7.15225        -0.015518      0.008754      0.012052
      3.79924     18.10496      9.92523         0.029323      0.029589     -0.138411
      3.80266      4.74940      8.47806         0.030792      0.028036      0.243172
      5.73217     18.10437     11.21929         0.020558     -0.028437      0.134592
      5.73760      4.74979      7.19322         0.009578      0.011622     -0.196129
      3.81291      6.60586      9.91689         0.018745      0.107047     -0.290383
      3.81161     16.25090      8.49433         0.004204     -0.170571      0.295889
      5.74594      6.60573     11.22664         0.027048      0.098674      0.259855
      5.74196     16.23988      7.18854         0.049921     -0.045086     -0.292330
      3.86693     14.32804      9.88659        -0.038365      0.055554      0.054860
      3.86693      8.52765      8.51942        -0.036695     -0.055051     -0.025965
      5.80039     14.32804     11.25376        -0.040250      0.034931     -0.051816
      5.80039      8.52765      7.15225        -0.042763     -0.038750      0.057327
      3.86693     10.46111     15.35526        -0.014501     -0.009777      0.018649
      3.86693     12.39458     13.98809        -0.015038      0.011302     -0.011889
      5.80039     10.46111      0.31642        -0.015952      0.002482     -0.015492
      5.80039     12.39458     12.62092        -0.013893      0.008734      0.021048
      3.80306     18.10415     15.39019         0.018665     -0.026775     -0.179099
      3.80679      4.75070     13.94653        -0.005730      0.007918      0.213811
      5.73722     18.10528      0.27325         0.019274     -0.046310      0.172905
      5.73992      4.74682     12.65908         0.030287      0.036841     -0.184541
      3.80660      6.60484     15.38442         0.048628      0.159480     -0.346593
      3.81090     16.24608     13.95700         0.018261     -0.102347      0.290838
      5.74054      6.61256      0.27997         0.030533      0.102186      0.295470
      5.74322     16.24636     12.64940         0.038261     -0.098291     -0.260954
      3.86693     14.32804     15.35526        -0.039448      0.044345      0.050504
      3.86693      8.52765     13.98809        -0.044727     -0.059580     -0.042357
      5.80039     14.32804      0.31642        -0.035788      0.035490     -0.072574
      5.80039      8.52765     12.62092        -0.038674     -0.056075      0.062990
      6.99791     24.97932      8.66307         1.379835     -0.027701     -0.399105
     -0.02869      3.18768      3.64369        -0.632564     -0.768173     -0.444155
      1.89580      3.22400      0.99742        -0.022553     -0.190612      0.116529
     -0.04352      3.20885      9.18905         0.175096     -0.018435      0.007606
      1.88357      3.21872      6.46545         0.116451     -0.083212      0.024113
     -0.04426      3.21319     14.66500         0.271030      0.061087      0.055062
      1.89052      3.21131     11.94563         0.138110     -0.061180      0.016083
      3.82315      3.22750      3.72575         0.260915      0.073061      0.041362
      5.76232      3.21402      1.03208         0.064309     -0.086837      0.052063
      3.82875      3.21564      9.19793         0.292567      0.088659      0.060331
      5.76237      3.20917      6.48690         0.147507     -0.050726      0.021866
      3.82702      3.21834     14.66916         0.326776      0.098437      0.069113
      5.76114      3.20740     11.95116         0.151080     -0.043920      0.013953
     -0.03597     19.67153      3.80999         0.028005      0.053574      0.100674
      1.90601     19.63358      6.48517         0.007056      0.145659     -0.128442
     -0.04667     19.63934      9.21154         0.211759     -0.044414     -0.025530
      1.88311     19.63798     11.94449         0.116882      0.067091     -0.040642
     -0.04228     19.64098     14.67275         0.268112     -0.071946     -0.046689
      1.88344     19.63984      0.99409         0.132538      0.050451     -0.019545
      3.82183     19.63103      3.73865         0.281854     -0.070197     -0.072154
      5.75438     19.65015      6.45069         0.179529     -0.067903     -0.025363
      3.83153     19.63902      9.20660         0.295887     -0.089775     -0.050208
      5.75212     19.64203     11.93109         0.164648      0.027081     -0.013607
      3.82463     19.63752     14.67096         0.327416     -0.102111     -0.076303
      5.75904     19.64286      0.98328         0.159973      0.034974     -0.005444
      7.02496      2.60677      3.19624         0.622079      0.654670      0.649108
      1.24064      2.63312      1.42161         0.026322      0.113544     -0.265696
      7.03224      2.62117      8.77964        -0.167639     -0.040938      0.152815
      1.23131      2.62127      6.87417        -0.102660      0.011383     -0.190509
      7.02965      2.62371     14.26806        -0.257034     -0.111300      0.101345
      1.22328      2.62256     12.34064        -0.127751     -0.007297     -0.182947
      3.15951      2.63417      3.34127        -0.259508     -0.108619      0.113165
      5.06545      2.64531      1.40763        -0.100670      0.003241     -0.219013
      3.16220      2.62332      8.81949        -0.289926     -0.142103      0.099187
      5.08121      2.62790      6.86871        -0.131151     -0.007878     -0.186566
      3.16127      2.62755     14.28820        -0.308174     -0.154735      0.082240
      5.08420      2.62563     12.33887        -0.143743     -0.020673     -0.176660
      7.02859     20.23464      4.24560        -0.042681     -0.031346     -0.233069
      1.26034     20.23105      6.05701         0.003047     -0.092436      0.265487
      7.03886     20.23316      9.62439        -0.200826      0.089818     -0.132201
      1.23666     20.23758     11.52951        -0.101883     -0.013875      0.190515
      7.02790     20.22719     15.06820        -0.259590      0.121879     -0.106222
      1.22481     20.23109      0.58785        -0.122108      0.001895      0.183419
      3.15889     20.22235      4.12550        -0.280599      0.139259     -0.104987
      5.05555     20.21318      6.07824        -0.208352      0.076782      0.155092
      3.16089     20.23359      9.57463        -0.286033      0.126030     -0.112355
      5.07888     20.22582     11.54037        -0.153722      0.022214      0.170116
      3.15804     20.22770     15.05096        -0.312403      0.156095     -0.082268
      5.08477     20.22841      0.59682        -0.142005      0.016794      0.177028
      6.38915     27.06738     10.52916         0.005028      0.236030     -0.188459
      5.76554     26.17528     11.92017         0.088186     -0.133934     -0.233155
      7.52359     26.21648     11.59932        -0.129622     -0.095816     -0.079846
      7.32973     23.49454     11.51023        -0.088237      0.111716     -0.062168
      5.59597     23.76041     11.83877         0.067898      0.138869     -0.175035
      6.09238     22.88971     10.38780        -0.042401     -0.263303     -0.240612
      6.17405     27.19031      7.09099         0.070330      0.163641      0.244704
      6.89490     26.39579      5.67415        -0.176334     -0.059350      0.165128
      5.12480     26.44093      5.88616         0.048435     -0.123146      0.131282
      4.95436     23.95888      5.81115         0.058871      0.101045      0.137732
      6.71264     23.76381      5.60274        -0.121245      0.068610      0.130033
      5.87701     22.99854      6.97175         0.047903     -0.196688      0.244102
      0.15284     26.22596      8.63817        -0.240458     -0.410089     -0.009628
      7.71230     23.63209      8.56038        -0.171080      0.404791      0.014263
      6.37781     24.97541     10.25463        -0.332299     -0.121671      1.111383
      6.13552     25.08407      7.18105        -0.285527     -0.051825      0.044076
      6.52491     26.15392     11.10813        -0.062457     -0.071532      0.276721
      6.35370     23.73033     11.02870        -0.031090      0.183120      0.196932
      6.08032     26.32201      6.43852        -0.011520      0.177492     -0.682504
      5.91226     23.90644      6.36967        -0.065849     -0.057795     -0.627622
 -----------------------------------------------------------------------------------
    total drift:                               -0.090508      0.078081      0.109074


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -895.0739872363 eV

  energy  without entropy=     -895.0899114550  energy(sigma->0) =     -895.07929531
 
 d Force = 0.1156573E+00[-0.981E-02, 0.241E+00]  d Energy = 0.1125197E+00 0.314E-02
 d Force =-0.2324119E+03[-0.233E+03,-0.232E+03]  d Ewald  =-0.2324191E+03 0.724E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.8177583E-01  (-0.1030804E+01)
 number of electron     596.0000072 magnetization 
 augmentation part       -4.8405993 magnetization 

  free energy =  -0.895155753083E+03  energy without entropy=  -0.895171431344E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3129595E-01  (-0.3459577E-01)
 number of electron     596.0000071 magnetization 
 augmentation part       -4.8552140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9038
  0.9038

  free energy =  -0.895187049031E+03  energy without entropy=  -0.895202736245E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1299807E-02  (-0.6510736E-03)
 number of electron     596.0000071 magnetization 
 augmentation part       -4.8562689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5676
  1.0202  2.1150

  free energy =  -0.895185749224E+03  energy without entropy=  -0.895201444448E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2593633E-03  (-0.7007268E-03)
 number of electron     596.0000071 magnetization 
 augmentation part       -4.8637065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4086
  2.1060  1.0599  1.0599

  free energy =  -0.895186008587E+03  energy without entropy=  -0.895201714623E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1313086E-03  (-0.2422715E-03)
 number of electron     596.0000071 magnetization 
 augmentation part       -4.8563517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3033
  2.2439  1.0928  1.0928  0.7835

  free energy =  -0.895186139895E+03  energy without entropy=  -0.895201835508E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1186776E-04  (-0.2386896E-04)
 number of electron     596.0000071 magnetization 
 augmentation part       -4.8552321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2483
  2.3216  0.9400  0.9400  1.0199  1.0199

  free energy =  -0.895186151763E+03  energy without entropy=  -0.895201846141E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.3185851E-06  (-0.4179341E-05)
 number of electron     596.0000071 magnetization 
 augmentation part       -4.8552321 magnetization 

  free energy =  -0.895186151445E+03  energy without entropy=  -0.895201846648E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.2602       2 -87.2613       3 -87.2567       4 -87.2578       5 -87.3246
       6 -87.3145       7 -87.3082       8 -87.3040       9 -87.1467      10 -87.1496
      11 -87.1335      12 -87.1367      13 -87.2634      14 -87.2645      15 -87.2602
      16 -87.2609      17 -87.2542      18 -87.2553      19 -87.2533      20 -87.2558
      21 -87.3193      22 -87.3250      23 -87.3232      24 -87.3230      25 -87.1382
      26 -87.1395      27 -87.1349      28 -87.1339      29 -87.2542      30 -87.2574
      31 -87.2524      32 -87.2541      33 -87.2550      34 -87.2540      35 -87.2563
      36 -87.2538      37 -87.3220      38 -87.3257      39 -87.3246      40 -87.3246
      41 -87.1401      42 -87.1363      43 -87.1314      44 -87.1358      45 -87.2575
      46 -87.2550      47 -87.2564      48 -87.2526      49 -87.2555      50 -87.2564
      51 -87.2572      52 -87.2574      53 -87.3179      54 -87.3151      55 -87.3225
      56 -87.3122      57 -87.1331      58 -87.1353      59 -87.1362      60 -87.1370
      61 -87.2591      62 -87.2585      63 -87.2616      64 -87.2604      65 -87.2527
      66 -87.2547      67 -87.2543      68 -87.2560      69 -87.3252      70 -87.3222
      71 -87.3226      72 -87.3232      73 -87.1354      74 -87.1302      75 -87.1368
      76 -87.1370      77 -87.2501      78 -87.2535      79 -87.2536      80 -87.2566
      81 -87.2536      82 -87.2535      83 -87.2553      84 -87.2539      85 -87.3208
      86 -87.3226      87 -87.3226      88 -87.3278      89 -87.1299      90 -87.1332
      91 -87.1323      92 -87.1344      93 -87.2555      94 -87.2494      95 -87.2569
      96 -87.2559      97 -87.2350      98 -74.3376      99 -74.3382     100 -74.3522
     101 -74.3558     102 -74.3525     103 -74.3601     104 -74.3467     105 -74.3643
     106 -74.3576     107 -74.3577     108 -74.3577     109 -74.3632     110 -74.3366
     111 -74.3438     112 -74.3405     113 -74.3537     114 -74.3579     115 -74.3584
     116 -74.3558     117 -74.3690     118 -74.3616     119 -74.3603     120 -74.3628
     121 -74.3537     122 -38.3197     123 -38.6064     124 -38.6287     125 -38.6228
     126 -38.6375     127 -38.6235     128 -38.6369     129 -38.6268     130 -38.6435
     131 -38.6213     132 -38.6438     133 -38.6249     134 -38.5524     135 -38.5606
     136 -38.6235     137 -38.6211     138 -38.6386     139 -38.6212     140 -38.6464
     141 -38.6322     142 -38.6399     143 -38.6261     144 -38.6515     145 -38.6158
     146 -35.9800     147 -35.7542     148 -35.6329     149 -35.6793     150 -35.7892
     151 -36.0726     152 -35.9707     153 -35.6150     154 -35.7368     155 -35.7489
     156 -35.6408     157 -35.9271     158 -34.1972     159 -34.2008     160 -67.0339
     161 -67.0582     162 -53.1016     163 -53.1446     164 -53.0896     165 -53.0850
 
 
 
 E-fermi :   1.9578     XC(G=0):  -6.8386     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8472      2.00000
      2     -18.8454      2.00000
      3     -18.8142      2.00000
      4     -18.8141      2.00000
      5     -18.8090      2.00000
      6     -18.8026      2.00000
      7     -18.6762      2.00000
      8     -18.6704      2.00000
      9     -18.6680      2.00000
     10     -18.6678      2.00000
     11     -18.6662      2.00000
     12     -18.6641      2.00000
     13     -18.6632      2.00000
     14     -18.6632      2.00000
     15     -18.6620      2.00000
     16     -18.6609      2.00000
     17     -18.6532      2.00000
     18     -18.6245      2.00000
     19     -18.5900      2.00000
     20     -18.5894      2.00000
     21     -18.5768      2.00000
     22     -18.5648      2.00000
     23     -18.5406      2.00000
     24     -18.4849      2.00000
     25     -16.4357      2.00000
     26     -16.1994      2.00000
     27     -11.4972      2.00000
     28     -11.4493      2.00000
     29      -9.8833      2.00000
     30      -9.7896      2.00000
     31      -9.5884      2.00000
     32      -9.4169      2.00000
     33      -9.4143      2.00000
     34      -9.1795      2.00000
     35      -9.1504      2.00000
     36      -9.1437      2.00000
     37      -9.0745      2.00000
     38      -8.6966      2.00000
     39      -8.6895      2.00000
     40      -8.4136      2.00000
     41      -8.1905      2.00000
     42      -8.1851      2.00000
     43      -8.0420      2.00000
     44      -8.0394      2.00000
     45      -7.9637      2.00000
     46      -7.9596      2.00000
     47      -7.9224      2.00000
     48      -7.9201      2.00000
     49      -7.7493      2.00000
     50      -7.7482      2.00000
     51      -7.7473      2.00000
     52      -7.7439      2.00000
     53      -7.7405      2.00000
     54      -7.7390      2.00000
     55      -7.7332      2.00000
     56      -7.6880      2.00000
     57      -7.6863      2.00000
     58      -7.6787      2.00000
     59      -7.6752      2.00000
     60      -7.6148      2.00000
     61      -7.6075      2.00000
     62      -7.6057      2.00000
     63      -7.5914      2.00000
     64      -7.4048      2.00000
     65      -7.4025      2.00000
     66      -7.3136      2.00000
     67      -7.3040      2.00000
     68      -7.3002      2.00000
     69      -7.2899      2.00000
     70      -7.0865      2.00000
     71      -7.0059      2.00000
     72      -6.9472      2.00000
     73      -6.9454      2.00000
     74      -6.8652      2.00000
     75      -6.8591      2.00000
     76      -6.8574      2.00000
     77      -6.8509      2.00000
     78      -6.7507      2.00000
     79      -6.7472      2.00000
     80      -6.6445      2.00000
     81      -6.6329      2.00000
     82      -6.5975      2.00000
     83      -6.5840      2.00000
     84      -6.4557      2.00000
     85      -6.3596      2.00000
     86      -6.3574      2.00000
     87      -6.2749      2.00000
     88      -6.2716      2.00000
     89      -6.2713      2.00000
     90      -6.2631      2.00000
     91      -6.0228      2.00000
     92      -5.7201      2.00000
     93      -5.6580      2.00000
     94      -5.6288      2.00000
     95      -5.6211      2.00000
     96      -5.6131      2.00000
     97      -5.6114      2.00000
     98      -5.5663      2.00000
     99      -5.5634      2.00000
    100      -5.5623      2.00000
    101      -5.5611      2.00000
    102      -5.5485      2.00000
    103      -5.5432      2.00000
    104      -5.3349      2.00000
    105      -5.3297      2.00000
    106      -5.2778      2.00000
    107      -5.2238      2.00000
    108      -5.0259      2.00000
    109      -4.9975      2.00000
    110      -4.9537      2.00000
    111      -4.9506      2.00000
    112      -4.9496      2.00000
    113      -4.9487      2.00000
    114      -4.8535      2.00000
    115      -4.8439      2.00000
    116      -4.8382      2.00000
    117      -4.7520      2.00000
    118      -4.7511      2.00000
    119      -4.7499      2.00000
    120      -4.7487      2.00000
    121      -4.6703      2.00000
    122      -4.6689      2.00000
    123      -4.6653      2.00000
    124      -4.6644      2.00000
    125      -4.6037      2.00000
    126      -4.6023      2.00000
    127      -4.5987      2.00000
    128      -4.5984      2.00000
    129      -4.5076      2.00000
    130      -4.5052      2.00000
    131      -4.4862      2.00000
    132      -4.4715      2.00000
    133      -4.4694      2.00000
    134      -4.3777      2.00000
    135      -4.3722      2.00000
    136      -4.0746      2.00000
    137      -4.0725      2.00000
    138      -3.9035      2.00000
    139      -3.9019      2.00000
    140      -3.8639      2.00000
    141      -3.7306      2.00000
    142      -3.7300      2.00000
    143      -3.6213      2.00000
    144      -3.6176      2.00000
    145      -3.5955      2.00000
    146      -3.4395      2.00000
    147      -3.3862      2.00000
    148      -3.3850      2.00000
    149      -3.3738      2.00000
    150      -3.0779      2.00000
    151      -3.0559      2.00000
    152      -3.0476      2.00000
    153      -3.0222      2.00000
    154      -2.9994      2.00000
    155      -2.9706      2.00000
    156      -2.8667      2.00000
    157      -2.8045      2.00000
    158      -2.8017      2.00000
    159      -2.6966      2.00000
    160      -2.5951      2.00000
    161      -2.5921      2.00000
    162      -2.5904      2.00000
    163      -2.5881      2.00000
    164      -2.5533      2.00000
    165      -2.5505      2.00000
    166      -2.5496      2.00000
    167      -2.5471      2.00000
    168      -2.4634      2.00000
    169      -2.3921      2.00000
    170      -2.3416      2.00000
    171      -2.3375      2.00000
    172      -2.3151      2.00000
    173      -2.3106      2.00000
    174      -2.2204      2.00000
    175      -2.2145      2.00000
    176      -2.2096      2.00000
    177      -2.2025      2.00000
    178      -2.1973      2.00000
    179      -2.0366      2.00000
    180      -2.0351      2.00000
    181      -2.0295      2.00000
    182      -2.0276      2.00000
    183      -2.0155      2.00000
    184      -2.0139      2.00000
    185      -1.9522      2.00000
    186      -1.9334      2.00000
    187      -1.9298      2.00000
    188      -1.9269      2.00000
    189      -1.9242      2.00000
    190      -1.9135      2.00000
    191      -1.8711      2.00000
    192      -1.8674      2.00000
    193      -1.8651      2.00000
    194      -1.8595      2.00000
    195      -1.8331      2.00000
    196      -1.8297      2.00000
    197      -1.8151      2.00000
    198      -1.8137      2.00000
    199      -1.8052      2.00000
    200      -1.7416      2.00000
    201      -1.6999      2.00000
    202      -1.6990      2.00000
    203      -1.6705      2.00000
    204      -1.6689      2.00000
    205      -1.6657      2.00000
    206      -1.5588      2.00000
    207      -1.5569      2.00000
    208      -1.5332      2.00000
    209      -1.5314      2.00000
    210      -1.5309      2.00000
    211      -1.5284      2.00000
    212      -1.5023      2.00000
    213      -1.4557      2.00000
    214      -1.4505      2.00000
    215      -1.4485      2.00000
    216      -1.4478      2.00000
    217      -1.4471      2.00000
    218      -1.4053      2.00000
    219      -1.4038      2.00000
    220      -1.2991      2.00000
    221      -1.0907      2.00000
    222      -1.0898      2.00000
    223      -0.8835      2.00000
    224      -0.8823      2.00000
    225      -0.8597      2.00000
    226      -0.8586      2.00000
    227      -0.8549      2.00000
    228      -0.8315      2.00000
    229      -0.7645      2.00000
    230      -0.7608      2.00000
    231      -0.7595      2.00000
    232      -0.7574      2.00000
    233      -0.7006      2.00000
    234      -0.7001      2.00000
    235      -0.6185      2.00000
    236      -0.6150      2.00000
    237      -0.5977      2.00000
    238      -0.4787      2.00000
    239      -0.4764      2.00000
    240      -0.4484      2.00000
    241      -0.4474      2.00000
    242      -0.4459      2.00000
    243      -0.4441      2.00000
    244      -0.4434      2.00000
    245      -0.4413      2.00000
    246      -0.4090      2.00000
    247      -0.2140      2.00000
    248      -0.2064      2.00000
    249      -0.1010      2.00000
    250      -0.0572      2.00000
    251      -0.0549      2.00000
    252      -0.0328      2.00000
    253      -0.0301      2.00000
    254      -0.0294      2.00000
    255      -0.0275      2.00000
    256       0.0012      2.00000
    257       0.0027      2.00000
    258       0.0283      2.00000
    259       0.0300      2.00000
    260       0.1173      2.00000
    261       0.1692      2.00000
    262       0.1775      2.00000
    263       0.2004      2.00000
    264       0.2027      2.00000
    265       0.2055      2.00000
    266       0.2066      2.00000
    267       0.2935      2.00000
    268       0.2967      2.00000
    269       0.4911      2.00000
    270       0.4943      2.00000
    271       0.4951      2.00000
    272       0.4961      2.00000
    273       0.5094      2.00000
    274       0.5764      2.00000
    275       0.5827      2.00000
    276       0.6681      2.00000
    277       0.6700      2.00000
    278       0.7332      2.00000
    279       0.7333      2.00000
    280       0.7758      2.00000
    281       0.7778      2.00000
    282       0.7836      2.00000
    283       0.8322      2.00000
    284       0.8662      2.00000
    285       1.0169      2.00000
    286       1.0200      2.00000
    287       1.0232      2.00000
    288       1.1024      2.00000
    289       1.1055      2.00000
    290       1.1302      2.00000
    291       1.2263      2.00000
    292       1.2309      2.00000
    293       1.2398      2.00000
    294       1.2456      2.00001
    295       1.5087      2.00668
    296       1.5501      2.01408
    297       1.7539      2.05410
    298       1.8163      1.92514
    299       2.6484     -0.00001
    300       2.7756     -0.00000
    301       2.7818     -0.00000
    302       2.8736     -0.00000
    303       2.8762     -0.00000
    304       2.8771     -0.00000
    305       2.8924     -0.00000
    306       2.9929     -0.00000
    307       2.9973     -0.00000
    308       3.1880     -0.00000
    309       3.1964     -0.00000
    310       3.3328     -0.00000
    311       3.4697     -0.00000
    312       3.5373     -0.00000
    313       3.5395     -0.00000
    314       3.5645     -0.00000
    315       3.5666     -0.00000
    316       3.7118     -0.00000
    317       3.7141     -0.00000
    318       3.7468     -0.00000
    319       3.7479     -0.00000
    320       3.7852     -0.00000
    321       3.7862     -0.00000
    322       3.8329     -0.00000
    323       3.8334     -0.00000
    324       3.8391     -0.00000
    325       3.8399     -0.00000
    326       3.8747     -0.00000
    327       3.9031     -0.00000
    328       3.9038     -0.00000
    329       3.9042     -0.00000
    330       3.9051     -0.00000
    331       3.9156     -0.00000
    332       3.9208     -0.00000
    333       3.9799     -0.00000
    334       3.9806     -0.00000
    335       4.0954     -0.00000
    336       4.0975     -0.00000
    337       4.1193     -0.00000
    338       4.1275     -0.00000
    339       4.1294     -0.00000
    340       4.1317     -0.00000
    341       4.1499     -0.00000
    342       4.1564     -0.00000
    343       4.2286     -0.00000
    344       4.3523     -0.00000
    345       4.3596     -0.00000
    346       4.4096     -0.00000
    347       4.4691     -0.00000
    348       4.5331     -0.00000
    349       4.5353     -0.00000
    350       4.5372     -0.00000
    351       4.5398     -0.00000
    352       4.5411     -0.00000
    353       4.5976     -0.00000
    354       4.5980     -0.00000
    355       4.7381     -0.00000
    356       4.7401     -0.00000
    357       4.7545     -0.00000
    358       4.8082     -0.00000
    359       4.8452     -0.00000
    360       4.8472     -0.00000
    361       4.8511     -0.00000
    362       4.8540     -0.00000
    363       4.9115     -0.00000
    364       4.9374     -0.00000
    365       4.9397     -0.00000
    366       5.0186     -0.00000
    367       5.0234     -0.00000
    368       5.0726     -0.00000
    369       5.0901     -0.00000
    370       5.1991     -0.00000
    371       5.2124     -0.00000
    372       5.2133     -0.00000
    373       5.2322     -0.00000
    374       5.2329     -0.00000
    375       5.2980     -0.00000
    376       5.3190     -0.00000
    377       5.3475     -0.00000
    378       5.3906     -0.00000
    379       5.4353     -0.00000
    380       5.4559     -0.00000
    381       5.4905     -0.00000
    382       5.4925     -0.00000
    383       5.5252     -0.00000
    384       5.5497     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7924      2.00000
      2     -18.7899      2.00000
      3     -18.7839      2.00000
      4     -18.7837      2.00000
      5     -18.7686      2.00000
      6     -18.7650      2.00000
      7     -18.7639      2.00000
      8     -18.7635      2.00000
      9     -18.7621      2.00000
     10     -18.7595      2.00000
     11     -18.7493      2.00000
     12     -18.7329      2.00000
     13     -18.6081      2.00000
     14     -18.6070      2.00000
     15     -18.6059      2.00000
     16     -18.6025      2.00000
     17     -18.6018      2.00000
     18     -18.6017      2.00000
     19     -18.5887      2.00000
     20     -18.5859      2.00000
     21     -18.5796      2.00000
     22     -18.5770      2.00000
     23     -18.5562      2.00000
     24     -18.4860      2.00000
     25     -16.4357      2.00000
     26     -16.1994      2.00000
     27     -11.4972      2.00000
     28     -11.4493      2.00000
     29      -9.7896      2.00000
     30      -9.3587      2.00000
     31      -9.3556      2.00000
     32      -9.1793      2.00000
     33      -9.0806      2.00000
     34      -9.0710      2.00000
     35      -8.9185      2.00000
     36      -8.9175      2.00000
     37      -8.9167      2.00000
     38      -8.9124      2.00000
     39      -8.6711      2.00000
     40      -8.6693      2.00000
     41      -8.6656      2.00000
     42      -8.6534      2.00000
     43      -8.5943      2.00000
     44      -8.5824      2.00000
     45      -8.2515      2.00000
     46      -8.2501      2.00000
     47      -8.2446      2.00000
     48      -8.2299      2.00000
     49      -7.9792      2.00000
     50      -7.9671      2.00000
     51      -7.8218      2.00000
     52      -7.8181      2.00000
     53      -7.8072      2.00000
     54      -7.8005      2.00000
     55      -7.6449      2.00000
     56      -7.6425      2.00000
     57      -7.6409      2.00000
     58      -7.6386      2.00000
     59      -7.6279      2.00000
     60      -7.6199      2.00000
     61      -7.6100      2.00000
     62      -7.6002      2.00000
     63      -7.3472      2.00000
     64      -7.3328      2.00000
     65      -7.2964      2.00000
     66      -7.2938      2.00000
     67      -7.2882      2.00000
     68      -7.2818      2.00000
     69      -7.2385      2.00000
     70      -7.2372      2.00000
     71      -7.2354      2.00000
     72      -7.2288      2.00000
     73      -7.0057      2.00000
     74      -6.9051      2.00000
     75      -6.9026      2.00000
     76      -6.8735      2.00000
     77      -6.8703      2.00000
     78      -6.6930      2.00000
     79      -6.6817      2.00000
     80      -6.6789      2.00000
     81      -6.6704      2.00000
     82      -6.6579      2.00000
     83      -6.6397      2.00000
     84      -6.6128      2.00000
     85      -6.6077      2.00000
     86      -6.5810      2.00000
     87      -6.5650      2.00000
     88      -6.1279      2.00000
     89      -6.1259      2.00000
     90      -5.9951      2.00000
     91      -5.9865      2.00000
     92      -5.6546      2.00000
     93      -5.6387      2.00000
     94      -5.6344      2.00000
     95      -5.5754      2.00000
     96      -5.5746      2.00000
     97      -5.5578      2.00000
     98      -5.5480      2.00000
     99      -5.4869      2.00000
    100      -5.4868      2.00000
    101      -5.4751      2.00000
    102      -5.4737      2.00000
    103      -5.4652      2.00000
    104      -5.4561      2.00000
    105      -5.2785      2.00000
    106      -5.1520      2.00000
    107      -5.1487      2.00000
    108      -5.1306      2.00000
    109      -5.1265      2.00000
    110      -5.0272      2.00000
    111      -4.9972      2.00000
    112      -4.9302      2.00000
    113      -4.9237      2.00000
    114      -4.8539      2.00000
    115      -4.5265      2.00000
    116      -4.5238      2.00000
    117      -4.5218      2.00000
    118      -4.5190      2.00000
    119      -4.5167      2.00000
    120      -4.5150      2.00000
    121      -4.5107      2.00000
    122      -4.5085      2.00000
    123      -4.1865      2.00000
    124      -4.1862      2.00000
    125      -4.1851      2.00000
    126      -4.1846      2.00000
    127      -4.1791      2.00000
    128      -4.1768      2.00000
    129      -4.1757      2.00000
    130      -4.1730      2.00000
    131      -4.0967      2.00000
    132      -4.0829      2.00000
    133      -3.8631      2.00000
    134      -3.7789      2.00000
    135      -3.7680      2.00000
    136      -3.7517      2.00000
    137      -3.7503      2.00000
    138      -3.5518      2.00000
    139      -3.5401      2.00000
    140      -3.5293      2.00000
    141      -3.5275      2.00000
    142      -3.5097      2.00000
    143      -3.4889      2.00000
    144      -3.4405      2.00000
    145      -3.3747      2.00000
    146      -3.1825      2.00000
    147      -3.1807      2.00000
    148      -3.1787      2.00000
    149      -3.1762      2.00000
    150      -3.1512      2.00000
    151      -3.1402      2.00000
    152      -2.9724      2.00000
    153      -2.8672      2.00000
    154      -2.7989      2.00000
    155      -2.7902      2.00000
    156      -2.7573      2.00000
    157      -2.7481      2.00000
    158      -2.7039      2.00000
    159      -2.7004      2.00000
    160      -2.6986      2.00000
    161      -2.6959      2.00000
    162      -2.6015      2.00000
    163      -2.6011      2.00000
    164      -2.6000      2.00000
    165      -2.5995      2.00000
    166      -2.5868      2.00000
    167      -2.5834      2.00000
    168      -2.5818      2.00000
    169      -2.5769      2.00000
    170      -2.4625      2.00000
    171      -2.3962      2.00000
    172      -2.3924      2.00000
    173      -2.3915      2.00000
    174      -2.2615      2.00000
    175      -2.2592      2.00000
    176      -2.0902      2.00000
    177      -2.0727      2.00000
    178      -2.0703      2.00000
    179      -2.0671      2.00000
    180      -2.0608      2.00000
    181      -2.0579      2.00000
    182      -2.0541      2.00000
    183      -2.0380      2.00000
    184      -2.0325      2.00000
    185      -2.0268      2.00000
    186      -1.9931      2.00000
    187      -1.9915      2.00000
    188      -1.9691      2.00000
    189      -1.9646      2.00000
    190      -1.9613      2.00000
    191      -1.9576      2.00000
    192      -1.9369      2.00000
    193      -1.9340      2.00000
    194      -1.8850      2.00000
    195      -1.8813      2.00000
    196      -1.8668      2.00000
    197      -1.8612      2.00000
    198      -1.8317      2.00000
    199      -1.8044      2.00000
    200      -1.7571      2.00000
    201      -1.7562      2.00000
    202      -1.7533      2.00000
    203      -1.7521      2.00000
    204      -1.6896      2.00000
    205      -1.6735      2.00000
    206      -1.6662      2.00000
    207      -1.6613      2.00000
    208      -1.6573      2.00000
    209      -1.6558      2.00000
    210      -1.6536      2.00000
    211      -1.6415      2.00000
    212      -1.6382      2.00000
    213      -1.6292      2.00000
    214      -1.6275      2.00000
    215      -1.6086      2.00000
    216      -1.6072      2.00000
    217      -1.5013      2.00000
    218      -1.5006      2.00000
    219      -1.4827      2.00000
    220      -1.4818      2.00000
    221      -1.4780      2.00000
    222      -1.4767      2.00000
    223      -1.3506      2.00000
    224      -1.3487      2.00000
    225      -1.2761      2.00000
    226      -1.2744      2.00000
    227      -1.2449      2.00000
    228      -1.2439      2.00000
    229      -1.2436      2.00000
    230      -1.2418      2.00000
    231      -1.0350      2.00000
    232      -1.0346      2.00000
    233      -1.0310      2.00000
    234      -1.0297      2.00000
    235      -0.9611      2.00000
    236      -0.9596      2.00000
    237      -0.8475      2.00000
    238      -0.8458      2.00000
    239      -0.6785      2.00000
    240      -0.6759      2.00000
    241      -0.6703      2.00000
    242      -0.6684      2.00000
    243      -0.6228      2.00000
    244      -0.6191      2.00000
    245      -0.6162      2.00000
    246      -0.6156      2.00000
    247      -0.5959      2.00000
    248      -0.5936      2.00000
    249      -0.5711      2.00000
    250      -0.5693      2.00000
    251      -0.4461      2.00000
    252      -0.4376      2.00000
    253      -0.2024      2.00000
    254      -0.2017      2.00000
    255      -0.2010      2.00000
    256      -0.1999      2.00000
    257      -0.1330      2.00000
    258      -0.1317      2.00000
    259      -0.1306      2.00000
    260      -0.1294      2.00000
    261      -0.0520      2.00000
    262      -0.0503      2.00000
    263      -0.0483      2.00000
    264      -0.0457      2.00000
    265      -0.0372      2.00000
    266      -0.0201      2.00000
    267       0.0696      2.00000
    268       0.0723      2.00000
    269       0.2585      2.00000
    270       0.2596      2.00000
    271       0.2679      2.00000
    272       0.2717      2.00000
    273       0.3585      2.00000
    274       0.3699      2.00000
    275       0.3908      2.00000
    276       0.3991      2.00000
    277       0.4119      2.00000
    278       0.4195      2.00000
    279       0.4532      2.00000
    280       0.4550      2.00000
    281       0.4632      2.00000
    282       0.4639      2.00000
    283       0.6712      2.00000
    284       0.6717      2.00000
    285       0.6810      2.00000
    286       0.6842      2.00000
    287       0.7853      2.00000
    288       0.8649      2.00000
    289       0.9886      2.00000
    290       0.9887      2.00000
    291       0.9918      2.00000
    292       0.9929      2.00000
    293       1.0238      2.00000
    294       1.0270      2.00000
    295       1.0514      2.00000
    296       1.0535      2.00000
    297       1.0620      2.00000
    298       1.0649      2.00000
    299       2.9630     -0.00000
    300       2.9686     -0.00000
    301       3.1926     -0.00000
    302       3.1933     -0.00000
    303       3.5741     -0.00000
    304       3.5804     -0.00000
    305       3.5866     -0.00000
    306       3.5875     -0.00000
    307       3.6959     -0.00000
    308       3.6972     -0.00000
    309       3.6984     -0.00000
    310       3.7013     -0.00000
    311       3.8226     -0.00000
    312       3.8232     -0.00000
    313       3.8241     -0.00000
    314       3.8248     -0.00000
    315       4.0263     -0.00000
    316       4.0325     -0.00000
    317       4.0331     -0.00000
    318       4.0341     -0.00000
    319       4.0586     -0.00000
    320       4.0601     -0.00000
    321       4.0791     -0.00000
    322       4.0812     -0.00000
    323       4.0835     -0.00000
    324       4.0851     -0.00000
    325       4.2846     -0.00000
    326       4.2883     -0.00000
    327       4.2905     -0.00000
    328       4.2929     -0.00000
    329       4.5429     -0.00000
    330       4.5442     -0.00000
    331       4.5451     -0.00000
    332       4.5468     -0.00000
    333       4.5951     -0.00000
    334       4.5966     -0.00000
    335       4.6767     -0.00000
    336       4.6771     -0.00000
    337       4.7303     -0.00000
    338       4.7454     -0.00000
    339       4.8292     -0.00000
    340       4.8449     -0.00000
    341       4.8693     -0.00000
    342       4.8708     -0.00000
    343       4.8735     -0.00000
    344       4.8736     -0.00000
    345       4.9190     -0.00000
    346       4.9199     -0.00000
    347       4.9224     -0.00000
    348       4.9256     -0.00000
    349       5.0263     -0.00000
    350       5.0331     -0.00000
    351       5.1997     -0.00000
    352       5.2280     -0.00000
    353       5.2303     -0.00000
    354       5.2320     -0.00000
    355       5.2329     -0.00000
    356       5.2448     -0.00000
    357       5.2511     -0.00000
    358       5.2593     -0.00000
    359       5.2638     -0.00000
    360       5.3497     -0.00000
    361       5.3528     -0.00000
    362       5.3550     -0.00000
    363       5.4149     -0.00000
    364       5.4160     -0.00000
    365       5.4170     -0.00000
    366       5.4185     -0.00000
    367       5.4444     -0.00000
    368       5.4756     -0.00000
    369       5.4825     -0.00000
    370       5.4887     -0.00000
    371       5.5033     -0.00000
    372       5.5133     -0.00000
    373       5.5215     -0.00000
    374       5.5469     -0.00000
    375       5.5496     -0.00000
    376       5.5631     -0.00000
    377       5.6864     -0.00000
    378       5.6974     -0.00000
    379       5.7073     -0.00000
    380       5.7510     -0.00000
    381       5.7570     -0.00000
    382       5.7774     -0.00000
    383       5.7853     -0.00000
    384       5.7898     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.885  26.351  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.351  36.773  -0.000   0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.000   4.249   0.000  -0.000   7.921   0.000  -0.000
  0.000   0.000   0.000   4.249  -0.000   0.000   7.921  -0.000
  0.000   0.000  -0.000  -0.000   4.248  -0.000  -0.000   7.920
 -0.000  -0.000   7.921   0.000  -0.000  14.776   0.000  -0.000
  0.000   0.001   0.000   7.921  -0.000   0.000  14.776  -0.000
  0.000   0.000  -0.000  -0.000   7.920  -0.000  -0.000  14.775
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001  -0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.004   0.001   0.000   0.000  -0.000
  0.001   0.001   2.899  -0.003  -0.000  -0.649   0.000  -0.000
 -0.001  -0.004  -0.003   2.894   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.936  -0.000  -0.000  -0.654
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   21148.49627-29787.34446 20859.43674    62.84888   -17.71060   116.09110
  Hartree 28522.83599-22547.76558 28230.58011    40.84213   -20.82833    79.09819
  E(xc)   -2181.61916 -2174.74926 -2180.49651     0.08315     0.00999     0.11711
  Local  -57183.23707 45126.31766-56664.08497  -101.28364    39.50873  -191.87704
  n-local  3001.28849  3017.08813  2963.68937     0.74884     0.33452     1.05847
  augment  -396.88828  -406.23027  -383.20719    -0.09984    -0.05190    -0.14529
  Kinetic  6844.97817  6493.29175  6920.08363    -3.47966    -1.78916    -4.71444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       18.2054186    -17.0410076      8.3521966     -0.3401424     -0.5267595     -0.3719053
  in kB        8.0753116     -7.5588180      3.7047536     -0.1508757     -0.2336528     -0.1649647
  external PRESSURE =       1.4070824 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.132E-02 0.272E+02 0.153E+01   0.999E-02 -.271E+02 -.161E+01   -.285E-01 -.506E-01 0.100E+00   -.808E-06 0.799E-04 -.291E-04
   -.437E-02 -.167E+02 0.167E+01   0.155E-01 0.166E+02 -.158E+01   -.282E-01 0.725E-01 -.998E-01   -.245E-05 -.150E-03 -.805E-05
   0.443E-01 0.271E+02 0.155E+01   -.281E-01 -.271E+02 -.145E+01   -.309E-01 -.566E-01 -.122E+00   0.118E-04 0.395E-04 -.142E-03
   0.504E-01 -.170E+02 0.668E+00   -.347E-01 0.170E+02 -.776E+00   -.311E-01 0.608E-01 0.120E+00   0.949E-06 -.104E-03 0.835E-04
   -.127E+01 -.115E+03 0.821E+01   0.697E+00 0.115E+03 -.488E+01   0.642E+00 0.613E+00 -.348E+01   0.280E-03 0.127E-03 -.980E-03
   0.325E+00 0.129E+03 0.111E+02   -.867E+00 -.128E+03 -.145E+02   0.535E+00 -.530E+00 0.349E+01   0.136E-04 0.470E-03 0.105E-02
   -.375E+00 -.111E+03 0.241E+02   -.249E+00 0.111E+03 -.272E+02   0.573E+00 0.685E+00 0.321E+01   0.958E-04 -.321E-03 0.953E-03
   -.957E+00 0.134E+03 -.696E+01   0.284E+00 -.133E+03 0.101E+02   0.675E+00 -.774E+00 -.327E+01   0.120E-03 0.131E-02 -.905E-03
   0.361E+00 0.118E+03 0.940E-01   -.368E+00 -.119E+03 -.716E+00   0.492E-01 0.683E+00 0.361E+00   0.189E-04 0.891E-03 -.190E-04
   0.247E+00 -.111E+03 0.934E+01   -.249E+00 0.112E+03 -.872E+01   0.196E-01 -.635E+00 -.410E+00   -.170E-05 -.485E-03 0.125E-03
   0.869E+00 0.116E+03 0.724E+01   -.859E+00 -.116E+03 -.657E+01   -.353E-01 0.832E+00 -.434E+00   -.214E-04 0.735E-03 0.606E-03
   0.927E+00 -.112E+03 -.111E+01   -.911E+00 0.113E+03 0.446E+00   -.389E-01 -.775E+00 0.455E+00   -.699E-04 -.556E-03 -.467E-03
   -.380E+00 -.598E+02 0.382E+01   0.384E+00 0.597E+02 -.377E+01   -.405E-01 0.185E+00 -.109E-02   0.679E-06 -.326E-03 0.658E-05
   -.348E+00 0.715E+02 0.145E+01   0.345E+00 -.713E+02 -.152E+01   -.361E-01 -.206E+00 0.208E-01   0.326E-05 0.460E-03 -.474E-04
   -.260E+00 -.580E+02 0.354E+01   0.254E+00 0.579E+02 -.358E+01   -.297E-01 0.182E+00 -.749E-02   0.739E-05 -.159E-03 0.166E-03
   -.281E+00 0.716E+02 0.750E+00   0.279E+00 -.715E+02 -.700E+00   -.334E-01 -.178E+00 -.484E-03   0.133E-04 0.285E-03 -.483E-04
   -.538E-02 0.272E+02 -.705E+00   0.185E-01 -.271E+02 0.610E+00   -.298E-01 -.555E-01 0.105E+00   0.553E-05 -.488E-04 -.609E-04
   -.209E-01 -.145E+02 0.335E+00   0.319E-01 0.144E+02 -.229E+00   -.280E-01 0.602E-01 -.114E+00   0.886E-05 0.157E-03 -.863E-04
   0.632E-02 0.272E+02 -.120E+01   0.601E-02 -.272E+02 0.130E+01   -.297E-01 -.517E-01 -.112E+00   -.744E-05 -.791E-04 -.134E-04
   0.219E-01 -.148E+02 0.119E+01   -.918E-02 0.147E+02 -.129E+01   -.283E-01 0.549E-01 0.113E+00   0.187E-05 0.374E-04 -.555E-04
   -.230E+01 -.102E+03 -.164E+02   0.169E+01 0.102E+03 0.195E+02   0.635E+00 0.658E+00 -.322E+01   0.421E-03 -.108E-02 -.101E-02
   -.137E+01 0.118E+03 0.107E+02   0.763E+00 -.118E+03 -.139E+02   0.621E+00 -.664E+00 0.335E+01   0.254E-03 0.691E-03 0.139E-02
   -.170E+01 -.110E+03 0.470E+00   0.105E+01 0.109E+03 -.359E+01   0.663E+00 0.692E+00 0.323E+01   0.155E-03 -.129E-02 0.832E-03
   -.896E+00 0.121E+03 -.634E+01   0.259E+00 -.121E+03 0.945E+01   0.643E+00 -.680E+00 -.327E+01   0.200E-03 0.812E-03 -.348E-03
   0.120E+00 0.114E+03 -.520E+01   -.130E+00 -.114E+03 0.456E+01   0.348E-01 0.815E+00 0.378E+00   0.180E-04 0.167E-03 -.898E-04
   -.119E+00 -.988E+02 0.460E+01   0.986E-01 0.995E+02 -.391E+01   0.496E-01 -.829E+00 -.433E+00   0.530E-04 -.463E-03 0.514E-03
   0.268E+00 0.115E+03 0.415E+00   -.276E+00 -.116E+03 0.241E+00   0.214E-01 0.834E+00 -.417E+00   -.798E-05 0.117E-03 0.369E-03
   0.537E+00 -.996E+02 0.606E+00   -.497E+00 0.100E+03 -.129E+01   -.113E-01 -.900E+00 0.443E+00   -.538E-04 -.518E-03 0.239E-04
   -.444E+00 -.562E+02 -.138E+01   0.445E+00 0.560E+02 0.143E+01   -.378E-01 0.168E+00 -.461E-02   0.106E-04 0.237E-03 -.966E-05
   -.358E+00 0.693E+02 0.132E+00   0.365E+00 -.691E+02 -.193E+00   -.422E-01 -.205E+00 0.295E-01   0.112E-04 -.901E-04 0.485E-04
   -.355E+00 -.572E+02 -.284E+01   0.359E+00 0.571E+02 0.278E+01   -.400E-01 0.150E+00 0.572E-02   -.156E-04 0.322E-03 0.430E-04
   -.257E+00 0.694E+02 0.121E+01   0.256E+00 -.692E+02 -.116E+01   -.352E-01 -.140E+00 0.947E-02   -.112E-04 0.522E-04 -.334E-04
   0.305E-02 0.272E+02 -.101E+01   0.815E-02 -.271E+02 0.903E+00   -.275E-01 -.594E-01 0.127E+00   0.518E-05 -.511E-04 0.138E-03
   -.107E-01 -.162E+02 -.182E+01   0.224E-01 0.162E+02 0.192E+01   -.281E-01 0.601E-01 -.109E+00   0.572E-05 0.137E-03 0.545E-04
   0.183E-01 0.271E+02 -.123E+00   -.658E-02 -.271E+02 0.218E+00   -.285E-01 -.460E-01 -.112E+00   -.231E-05 -.824E-06 0.698E-04
   0.361E-02 -.156E+02 -.208E+01   0.662E-02 0.155E+02 0.198E+01   -.280E-01 0.525E-01 0.125E+00   -.742E-05 0.219E-03 0.454E-04
   -.866E+00 -.127E+03 -.195E+02   0.249E+00 0.126E+03 0.226E+02   0.636E+00 0.681E+00 -.327E+01   0.325E-03 -.264E-03 -.143E-02
   -.811E+00 0.130E+03 0.332E+01   0.189E+00 -.130E+03 -.646E+01   0.634E+00 -.663E+00 0.330E+01   0.259E-03 0.561E-03 0.757E-03
   -.646E+00 -.130E+03 0.809E+01   0.155E-01 0.129E+03 -.112E+02   0.651E+00 0.667E+00 0.329E+01   0.216E-03 -.338E-03 0.693E-03
   -.801E+00 0.127E+03 -.181E+02   0.192E+00 -.127E+03 0.213E+02   0.633E+00 -.681E+00 -.330E+01   0.225E-03 0.868E-03 -.107E-02
   0.485E+00 0.120E+03 -.549E+01   -.473E+00 -.121E+03 0.482E+01   0.797E-03 0.820E+00 0.399E+00   0.101E-04 0.456E-03 -.611E-03
   0.144E+00 -.108E+03 -.317E+01   -.149E+00 0.109E+03 0.384E+01   0.345E-01 -.841E+00 -.423E+00   0.245E-04 -.337E-03 0.738E-04
   0.469E+00 0.120E+03 0.351E+01   -.451E+00 -.121E+03 -.281E+01   0.423E-02 0.949E+00 -.455E+00   -.385E-04 0.813E-03 0.120E-04
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   -.405E+02 -.206E+02 0.628E+02   0.442E+02 0.199E+02 -.664E+02   -.380E+01 0.744E+00 0.364E+01   0.396E-03 0.951E-03 -.123E-02
   0.813E+01 0.561E+01 -.114E+02   -.829E+01 -.103E+02 0.146E+02   0.210E+00 0.472E+01 -.306E+01   0.123E-03 0.288E-04 -.892E-03
   -.377E+02 -.255E+02 0.239E+01   0.392E+02 0.275E+02 -.245E+01   -.169E+01 -.232E+01 0.475E-01   0.828E-03 -.805E-04 -.130E-02
   -.334E+02 -.922E+01 0.516E+01   0.347E+02 0.701E+01 -.535E+01   -.138E+01 0.253E+01 0.202E+00   0.800E-03 0.322E-03 -.141E-02
   0.437E+02 -.981E+02 -.132E+02   -.515E+02 0.989E+02 0.432E+01   0.761E+01 -.958E+00 0.983E+01   0.355E-02 -.676E-04 0.212E-02
   0.263E+02 -.833E+02 0.656E+01   -.296E+02 0.832E+02 0.334E+01   0.297E+01 0.768E-01 -.102E+02   0.487E-02 -.703E-04 -.595E-02
   -.686E+01 -.102E+03 -.131E+03   0.723E+01 0.104E+03 0.133E+03   -.469E+00 -.265E+01 -.209E+01   0.119E-02 0.765E-03 0.139E-02
   0.110E+02 -.497E+02 -.121E+03   -.110E+02 0.472E+02 0.123E+03   -.120E+00 0.265E+01 -.204E+01   0.145E-02 0.107E-02 0.188E-02
   0.135E+02 -.962E+02 0.119E+03   -.136E+02 0.991E+02 -.121E+03   0.159E+00 -.274E+01 0.202E+01   0.573E-03 -.473E-04 -.943E-02
   0.316E+02 -.383E+02 0.127E+03   -.321E+02 0.354E+02 -.129E+03   0.520E+00 0.267E+01 0.205E+01   0.249E-03 0.203E-02 -.855E-02
 -----------------------------------------------------------------------------------------------
   0.485E+03 -.238E-01 0.131E+01   0.348E-12 -.468E-11 -.284E-12   -.485E+03 0.136E+00 -.115E+01   0.224E+00 -.933E-02 -.372E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.016688      0.003362      0.014111
      0.00000     12.39458      3.05075        -0.016592      0.010503     -0.016265
      1.93346     10.46111      5.78509        -0.014229     -0.009105     -0.016076
      1.93346     12.39458      1.68358        -0.014921      0.012628      0.011043
     -0.06521     18.10740      4.47642         0.067101     -0.063655     -0.154988
     -0.06568      4.75513      2.99611        -0.006725      0.113266      0.147779
      1.87814     18.10017      5.76228        -0.051171     -0.087666      0.110693
      1.87000      4.76016      1.71324         0.002305      0.043833     -0.167599
     -0.05861      6.60752      4.44938         0.042399      0.025352     -0.261806
     -0.05555     16.25088      3.02684         0.018574     -0.029125      0.208724
      1.87874      6.60714      5.76023        -0.024711      0.130321      0.227847
      1.87943     16.24581      1.70916        -0.021761     -0.082177     -0.206530
      0.00000     14.32804      4.41792        -0.035759      0.070219      0.053027
      0.00000      8.52765      3.05075        -0.038538     -0.060806     -0.045874
      1.93346     14.32804      5.78509        -0.035360      0.034064     -0.049194
      1.93346      8.52765      1.68358        -0.035355     -0.033377      0.048292
      0.00000     10.46111      9.88659        -0.016230     -0.007370      0.009695
      0.00000     12.39458      8.51942        -0.016599      0.009938     -0.009167
      1.93346     10.46111     11.25376        -0.016947     -0.012013     -0.011358
      1.93346     12.39458      7.15225        -0.015090      0.009673      0.010842
     -0.06929     18.10088      9.92627         0.032470     -0.017851     -0.109968
     -0.06378      4.75104      8.48145         0.016878      0.059603      0.183606
      1.86531     18.10535     11.22025         0.012620     -0.059179      0.108686
      1.86848      4.75102      7.19006         0.006056      0.045847     -0.166556
     -0.05458      6.60711      9.91770         0.025519      0.102533     -0.256013
     -0.05651     16.24924      8.49228         0.029838     -0.143206      0.256644
      1.88004      6.60584     11.22806         0.014408      0.120575      0.238315
      1.87947     16.24239      7.18600         0.028811     -0.107471     -0.246593
      0.00000     14.32804      9.88659        -0.035901      0.050716      0.049168
      0.00000      8.52765      8.51942        -0.034678     -0.060291     -0.032714
      1.93346     14.32804     11.25376        -0.035191      0.029561     -0.055304
      1.93346      8.52765      7.15225        -0.035042     -0.033566      0.059030
      0.00000     10.46111     15.35526        -0.015832     -0.008849      0.020256
      0.00000     12.39458     13.98809        -0.015843      0.010178     -0.012412
      1.93346     10.46111      0.31642        -0.016274      0.000565     -0.017642
      1.93346     12.39458     12.62092        -0.017299      0.009883      0.020912
     -0.06384     18.10240     15.38751         0.019988     -0.058864     -0.138409
     -0.06261      4.75181     13.95060         0.012471      0.029668      0.159140
      1.86773     18.10309      0.27648         0.020929     -0.060617      0.144031
      1.87019      4.74905     12.65945         0.024599      0.057277     -0.158996
     -0.05608      6.60719     15.38383         0.012824      0.126424     -0.274957
     -0.05609     16.24543     13.95720         0.029546     -0.108509      0.248532
      1.87605      6.61043      0.28594         0.023012      0.137605      0.245757
      1.87753     16.24728     12.64643         0.028848     -0.122434     -0.229074
      0.00000     14.32804     15.35526        -0.036132      0.041052      0.053501
      0.00000      8.52765     13.98809        -0.036181     -0.045262     -0.050835
      1.93346     14.32804      0.31642        -0.037269      0.036158     -0.069637
      1.93346      8.52765     12.62092        -0.031660     -0.045805      0.061673
      3.86693     10.46111      4.41792        -0.016016      0.004578      0.004948
      3.86693     12.39458      3.05075        -0.014867      0.008263     -0.006689
      5.80039     10.46111      5.78509        -0.016046     -0.008923     -0.017218
      5.80039     12.39458      1.68358        -0.016134      0.011671      0.009789
      3.79727     18.09443      4.45388         0.059444     -0.032508     -0.122781
      3.79347      4.76641      3.01150         0.039833     -0.014758      0.166372
      5.72418     18.09809      5.75777         0.106252     -0.030635      0.105640
      5.72249      4.76680      1.71966         0.122158     -0.001648     -0.131604
      3.80854      6.61012      4.44970         0.026960      0.158250     -0.255816
      3.81230     16.24542      3.01903         0.012319     -0.139275      0.248241
      5.73973      6.60735      5.76059         0.071584      0.109872      0.213322
      5.74313     16.24474      1.70742         0.086463     -0.063805     -0.191216
      3.86693     14.32804      4.41792        -0.037369      0.053288      0.035595
      3.86693      8.52765      3.05075        -0.039357     -0.034398     -0.038085
      5.80039     14.32804      5.78509        -0.043067      0.020364     -0.057575
      5.80039      8.52765      1.68358        -0.042713     -0.034209      0.042897
      3.86693     10.46111      9.88659        -0.015613     -0.008921      0.009635
      3.86693     12.39458      8.51942        -0.015270      0.010712     -0.008393
      5.80039     10.46111     11.25376        -0.015360     -0.010769     -0.011306
      5.80039     12.39458      7.15225        -0.015786      0.008262      0.011738
      3.79764     18.10281      9.92472         0.034479     -0.005420     -0.102707
      3.80092      4.75206      8.47931         0.033074      0.047603      0.197071
      5.73054     18.10214     11.21996         0.028533     -0.045899      0.104315
      5.73578      4.75199      7.19252         0.019216      0.029679     -0.156732
      3.81219      6.60646      9.91582         0.020989      0.122907     -0.255101
      3.81069     16.24986      8.49548         0.010468     -0.180921      0.263346
      5.74515      6.60618     11.22803         0.032966      0.112872      0.226786
      5.74149     16.23910      7.18737         0.049184     -0.054248     -0.261318
      3.86693     14.32804      9.88659        -0.039525      0.045156      0.058440
      3.86693      8.52765      8.51942        -0.037117     -0.047623     -0.028317
      5.80039     14.32804     11.25376        -0.040674      0.026941     -0.055541
      5.80039      8.52765      7.15225        -0.043686     -0.030395      0.061530
      3.86693     10.46111     15.35526        -0.014652     -0.009757      0.017842
      3.86693     12.39458     13.98809        -0.015294      0.010805     -0.011255
      5.80039     10.46111      0.31642        -0.016239      0.002382     -0.015643
      5.80039     12.39458     12.62092        -0.014305      0.008304      0.020684
      3.80128     18.10146     15.38951         0.022687     -0.053483     -0.137260
      3.80473      4.75338     13.94760         0.008866      0.028582      0.169874
      5.73554     18.10273      0.27421         0.024064     -0.059634      0.136509
      5.73835      4.74923     12.65826         0.030696      0.047488     -0.148549
      3.80598      6.60567     15.38343         0.047258      0.174267     -0.309165
      3.81022     16.24527     13.95822         0.020317     -0.116574      0.259890
      5.73993      6.61280      0.28184         0.032971      0.117239      0.253494
      5.74262     16.24561     12.64835         0.035353     -0.111802     -0.232296
      3.86693     14.32804     15.35526        -0.040171      0.034944      0.053821
      3.86693      8.52765     13.98809        -0.044948     -0.051010     -0.044684
      5.80039     14.32804      0.31642        -0.036097      0.025955     -0.077303
      5.80039      8.52765     12.62092        -0.039183     -0.048918      0.066478
      7.01083     24.97880      8.66143         1.145545     -0.027308     -0.246347
     -0.02544      3.19235      3.64774        -0.574254     -0.719395     -0.386488
      1.89848      3.22678      0.99396         0.179598      0.009452     -0.008180
     -0.03993      3.21451      9.19289         0.195434     -0.024079      0.034422
      1.88727      3.22385      6.46140         0.159312     -0.064305     -0.014776
     -0.03986      3.21954     14.66898         0.213517     -0.026576      0.040720
      1.89463      3.21659     11.94177         0.150982     -0.072057     -0.004972
      3.82755      3.23407      3.72946         0.206281     -0.018143      0.035221
      5.76502      3.21838      1.02898         0.150140     -0.022572      0.003585
      3.83352      3.22226      9.20188         0.198535     -0.040289      0.032322
      5.76653      3.21459      6.48346         0.163338     -0.061543     -0.002088
      3.83206      3.22508     14.67308         0.217224     -0.044448      0.032487
      5.76538      3.21285     11.94746         0.150395     -0.068143      0.000434
     -0.03204     19.66576      3.80538         0.057031      0.050661      0.066384
      1.91068     19.62845      6.48911         0.049929      0.130908     -0.080459
     -0.04274     19.63297      9.20690         0.188280      0.013302     -0.027734
      1.88698     19.63253     11.94830         0.152744      0.061761     -0.004127
     -0.03783     19.63432     14.66847         0.202978      0.027881     -0.028516
      1.88755     19.63424      0.99788         0.143073      0.070095      0.001093
      3.82677     19.62437      3.73429         0.195518      0.047810     -0.044006
      5.75901     19.64430      6.45367         0.154247     -0.001781     -0.018680
      3.83636     19.63225      9.20242         0.201257      0.045609     -0.023615
      5.75643     19.63647     11.93475         0.166856      0.056087      0.002728
      3.82950     19.63037     14.66684         0.214084      0.051240     -0.036525
      5.76362     19.63720      0.98697         0.149774      0.072415      0.004825
      7.02644      2.61017      3.21083         0.557881      0.598660      0.594769
      1.24300      2.63976      1.40714        -0.186849     -0.086467     -0.134508
      7.03299      2.62437      8.79394        -0.192983     -0.060601      0.137534
      1.23225      2.62530      6.85985        -0.153790     -0.035468     -0.160566
      7.02950      2.62643     14.28179        -0.206671     -0.063793      0.131975
      1.22380      2.62623     12.32631        -0.148127     -0.024617     -0.172474
      3.15913      2.63768      3.35513        -0.214532     -0.068509      0.140322
      5.06621      2.64889      1.39256        -0.187621     -0.064604     -0.172048
      3.16158      2.62589      8.83324        -0.202494     -0.061872      0.148761
      5.08187      2.63164      6.85403        -0.155476     -0.029247     -0.173778
      3.16055      2.63001     14.30175        -0.206522     -0.061933      0.140784
      5.08463      2.62907     12.32444        -0.150740     -0.025550     -0.173626
      7.02921     20.23012      4.23115        -0.079726      0.002507     -0.209897
      1.26154     20.22595      6.07116        -0.055773     -0.029648      0.229937
      7.03930     20.22991      9.61055        -0.183956      0.073821     -0.143713
      1.23758     20.23362     11.54385        -0.146521      0.028123      0.164496
      7.02757     20.22412     15.05441        -0.200503      0.067699     -0.141886
      1.22533     20.22727      0.60190        -0.140690      0.018041      0.173462
      3.15810     20.21877      4.11189        -0.202833      0.070702     -0.152146
      5.05533     20.20944      6.09263        -0.187675      0.061385      0.167994
      3.16018     20.23052      9.56056        -0.198393      0.048029     -0.161263
      5.07923     20.22205     11.55484        -0.163523      0.032020      0.165871
      3.15718     20.22498     15.03740        -0.205017      0.058472     -0.144189
      5.08520     20.22469      0.61105        -0.139183      0.014061      0.179739
      6.38775     27.06799     10.52883         0.018133      0.168453     -0.136180
      5.76273     26.17258     11.91836         0.066407     -0.123857     -0.193142
      7.52086     26.21909     11.60380        -0.080518     -0.088185     -0.048162
      7.32667     23.49154     11.51441        -0.038839      0.097226     -0.031822
      5.59314     23.76347     11.83752         0.067474      0.129272     -0.158732
      6.09055     22.88850     10.38730        -0.011370     -0.178328     -0.167009
      6.17217     27.19203      7.09290         0.053335      0.022333      0.076345
      6.89063     26.39937      5.67142        -0.065026     -0.062691      0.049606
      5.12269     26.43648      5.88883        -0.031208     -0.115790      0.064475
      4.95279     23.96306      5.81388        -0.021816      0.112020      0.071170
      6.70808     23.76070      5.59943        -0.020126      0.066474      0.023920
      5.87494     22.99652      6.97355         0.052469     -0.025942      0.070739
      0.15569     26.22185      8.63748        -0.160365     -0.320235     -0.008148
      7.71634     23.63578      8.55987        -0.106100      0.313509      0.010576
      6.38255     24.97440     10.25749        -0.261263     -0.086399      0.942331
      6.14161     25.08309      7.18386        -0.319343     -0.007895     -0.294058
      6.52531     26.15384     11.11142        -0.098671     -0.030028      0.142966
      6.35451     23.73063     11.03144        -0.108808      0.095351      0.085285
      6.08032     26.32252      6.43010        -0.005420      0.223798     -0.148149
      5.91207     23.90693      6.36130        -0.060911     -0.185336     -0.110313
 -----------------------------------------------------------------------------------
    total drift:                               -0.076444      0.102356      0.120265


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -895.1861514447 eV

  energy  without entropy=     -895.2018466481  energy(sigma->0) =     -895.19138318
 
 d Force = 0.1120549E+00[ 0.982E-01, 0.126E+00]  d Energy = 0.1121642E+00-0.109E-03
 d Force =-0.7914153E+02[-0.791E+02,-0.791E+02]  d Ewald  =-0.7914148E+02-0.490E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.112164  1 .order   -0.112055   -0.125955   -0.098154
  (g-gl).g = 0.706E+00      g.g   = 0.684E+00  gl.gl    = 0.121E+01
 g(Force)  = 0.684E+00   g(Stress)= 0.000E+00 ortho     =-0.324E-01
 gamma     =   0.58375
 trial     =   0.18945
 opt step  =   0.75781  (harmonic =   0.85834) maximal distance =0.05834815
 next E    =  -895.359315   (d E  =  -0.28533)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1185580E+00  (-0.9327132E+01)
 number of electron     596.0000325 magnetization 
 augmentation part       -4.7902298 magnetization 

  free energy =  -0.895067593782E+03  energy without entropy=  -0.895082606142E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2990269E+00  (-0.3290656E+00)
 number of electron     596.0000325 magnetization 
 augmentation part       -4.8330701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8791
  0.8791

  free energy =  -0.895366620676E+03  energy without entropy=  -0.895381663959E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1356617E-01  (-0.6266524E-02)
 number of electron     596.0000325 magnetization 
 augmentation part       -4.8324291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5490
  1.0198  2.0782

  free energy =  -0.895353054509E+03  energy without entropy=  -0.895368116950E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.1979755E-02  (-0.7820614E-02)
 number of electron     596.0000325 magnetization 
 augmentation part       -4.8686085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3266
  2.1012  0.9393  0.9393

  free energy =  -0.895355034263E+03  energy without entropy=  -0.895370146602E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.5474159E-03  (-0.2224396E-02)
 number of electron     596.0000325 magnetization 
 augmentation part       -4.8499977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2883
  2.2348  1.0610  1.0610  0.7963

  free energy =  -0.895355581679E+03  energy without entropy=  -0.895370669585E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1951216E-03  (-0.3679189E-03)
 number of electron     596.0000325 magnetization 
 augmentation part       -4.8383427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2483
  2.3210  0.9735  0.9735  0.9867  0.9867

  free energy =  -0.895355776801E+03  energy without entropy=  -0.895370849386E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.6893453E-05  (-0.3890005E-04)
 number of electron     596.0000325 magnetization 
 augmentation part       -4.8415593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3488
  2.4776  1.4065  1.4065  0.8389  0.9818  0.9818

  free energy =  -0.895355783694E+03  energy without entropy=  -0.895370856503E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5588027E-04  (-0.3315583E-04)
 number of electron     596.0000325 magnetization 
 augmentation part       -4.8429147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2968
  2.5750  1.5291  1.2962  0.9477  0.9477  0.8910  0.8910

  free energy =  -0.895355839575E+03  energy without entropy=  -0.895370911384E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1250475E-04  (-0.5321242E-05)
 number of electron     596.0000325 magnetization 
 augmentation part       -4.8429146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3253
  2.6126  1.9547  1.0450  0.8694  1.0588  1.0588  1.0016  1.0016

  free energy =  -0.895355852079E+03  energy without entropy=  -0.895370922787E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.2289358E-04  (-0.1021829E-04)
 number of electron     596.0000325 magnetization 
 augmentation part       -4.8424589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2363
  2.6262  1.8075  0.9572  0.9572  1.0922  1.0922  0.8447  0.8747  0.8747

  free energy =  -0.895355874973E+03  energy without entropy=  -0.895370944536E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.6963979E-05  (-0.1086868E-05)
 number of electron     596.0000325 magnetization 
 augmentation part       -4.8424589 magnetization 

  free energy =  -0.895355881937E+03  energy without entropy=  -0.895370951702E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.2254       2 -87.2263       3 -87.2227       4 -87.2238       5 -87.2963
       6 -87.2904       7 -87.2812       8 -87.2832       9 -87.1111      10 -87.1133
      11 -87.0952      12 -87.0980      13 -87.2286      14 -87.2302      15 -87.2250
      16 -87.2277      17 -87.2194      18 -87.2200      19 -87.2189      20 -87.2215
      21 -87.2871      22 -87.2934      23 -87.2924      24 -87.2933      25 -87.0992
      26 -87.0979      27 -87.0950      28 -87.0944      29 -87.2171      30 -87.2229
      31 -87.2158      32 -87.2196      33 -87.2201      34 -87.2189      35 -87.2231
      36 -87.2188      37 -87.2883      38 -87.2905      39 -87.2930      40 -87.2917
      41 -87.0993      42 -87.0956      43 -87.0945      44 -87.0963      45 -87.2218
      46 -87.2195      47 -87.2212      48 -87.2176      49 -87.2205      50 -87.2211
      51 -87.2227      52 -87.2230      53 -87.2817      54 -87.2820      55 -87.2880
      56 -87.2810      57 -87.0936      58 -87.0956      59 -87.0973      60 -87.0988
      61 -87.2222      62 -87.2228      63 -87.2254      64 -87.2255      65 -87.2175
      66 -87.2191      67 -87.2197      68 -87.2210      69 -87.2899      70 -87.2853
      71 -87.2896      72 -87.2883      73 -87.0948      74 -87.0890      75 -87.0963
      76 -87.0955      77 -87.2130      78 -87.2182      79 -87.2174      80 -87.2219
      81 -87.2185      82 -87.2182      83 -87.2211      84 -87.2190      85 -87.2842
      86 -87.2858      87 -87.2898      88 -87.2929      89 -87.0895      90 -87.0921
      91 -87.0924      92 -87.0941      93 -87.2194      94 -87.2138      95 -87.2221
      96 -87.2208      97 -87.2535      98 -74.3214      99 -74.3390     100 -74.3456
     101 -74.3594     102 -74.3467     103 -74.3594     104 -74.3464     105 -74.3454
     106 -74.3552     107 -74.3556     108 -74.3556     109 -74.3591     110 -74.3384
     111 -74.3661     112 -74.3405     113 -74.3588     114 -74.3584     115 -74.3622
     116 -74.3553     117 -74.3756     118 -74.3660     119 -74.3595     120 -74.3648
     121 -74.3552     122 -38.3826     123 -38.8607     124 -38.6466     125 -38.6778
     126 -38.5729     127 -38.6388     128 -38.5822     129 -38.6973     130 -38.5455
     131 -38.6388     132 -38.5312     133 -38.6224     134 -38.5956     135 -38.6461
     136 -38.6005     137 -38.6720     138 -38.5714     139 -38.6401     140 -38.5605
     141 -38.6105     142 -38.5486     143 -38.6297     144 -38.5379     145 -38.6089
     146 -35.9214     147 -35.8038     148 -35.6983     149 -35.7320     150 -35.7999
     151 -35.9747     152 -35.8206     153 -35.8872     154 -35.9194     155 -35.9270
     156 -35.8874     157 -35.7580     158 -34.3957     159 -34.3778     160 -66.9899
     161 -67.0395     162 -53.1018     163 -53.1433     164 -53.1331     165 -53.1284
 
 
 
 E-fermi :   2.0032     XC(G=0):  -6.8360     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8567      2.00000
      2     -18.8487      2.00000
      3     -18.8242      2.00000
      4     -18.8146      2.00000
      5     -18.8025      2.00000
      6     -18.8013      2.00000
      7     -18.7201      2.00000
      8     -18.6940      2.00000
      9     -18.6869      2.00000
     10     -18.6863      2.00000
     11     -18.6745      2.00000
     12     -18.6727      2.00000
     13     -18.6559      2.00000
     14     -18.6522      2.00000
     15     -18.6506      2.00000
     16     -18.6484      2.00000
     17     -18.6391      2.00000
     18     -18.6280      2.00000
     19     -18.5971      2.00000
     20     -18.5923      2.00000
     21     -18.5917      2.00000
     22     -18.5652      2.00000
     23     -18.5539      2.00000
     24     -18.5149      2.00000
     25     -16.3239      2.00000
     26     -16.1021      2.00000
     27     -11.4666      2.00000
     28     -11.4143      2.00000
     29      -9.8532      2.00000
     30      -9.8337      2.00000
     31      -9.5635      2.00000
     32      -9.3869      2.00000
     33      -9.3845      2.00000
     34      -9.2045      2.00000
     35      -9.1258      2.00000
     36      -9.1201      2.00000
     37      -9.0505      2.00000
     38      -8.6736      2.00000
     39      -8.6675      2.00000
     40      -8.3929      2.00000
     41      -8.1732      2.00000
     42      -8.1683      2.00000
     43      -8.0121      2.00000
     44      -8.0102      2.00000
     45      -7.9422      2.00000
     46      -7.9418      2.00000
     47      -7.9027      2.00000
     48      -7.8961      2.00000
     49      -7.7399      2.00000
     50      -7.7353      2.00000
     51      -7.7305      2.00000
     52      -7.7282      2.00000
     53      -7.7271      2.00000
     54      -7.7231      2.00000
     55      -7.7149      2.00000
     56      -7.6607      2.00000
     57      -7.6592      2.00000
     58      -7.6539      2.00000
     59      -7.6495      2.00000
     60      -7.6131      2.00000
     61      -7.6087      2.00000
     62      -7.6056      2.00000
     63      -7.5861      2.00000
     64      -7.4031      2.00000
     65      -7.3923      2.00000
     66      -7.3041      2.00000
     67      -7.3011      2.00000
     68      -7.2993      2.00000
     69      -7.2810      2.00000
     70      -7.0614      2.00000
     71      -6.9810      2.00000
     72      -6.9450      2.00000
     73      -6.9327      2.00000
     74      -6.8557      2.00000
     75      -6.8531      2.00000
     76      -6.8475      2.00000
     77      -6.8377      2.00000
     78      -6.7743      2.00000
     79      -6.7727      2.00000
     80      -6.6588      2.00000
     81      -6.6494      2.00000
     82      -6.6171      2.00000
     83      -6.6101      2.00000
     84      -6.4236      2.00000
     85      -6.3504      2.00000
     86      -6.3386      2.00000
     87      -6.2603      2.00000
     88      -6.2568      2.00000
     89      -6.2516      2.00000
     90      -6.2447      2.00000
     91      -5.9887      2.00000
     92      -5.6928      2.00000
     93      -5.6196      2.00000
     94      -5.6164      2.00000
     95      -5.5928      2.00000
     96      -5.5853      2.00000
     97      -5.5765      2.00000
     98      -5.5428      2.00000
     99      -5.5413      2.00000
    100      -5.5369      2.00000
    101      -5.5347      2.00000
    102      -5.5304      2.00000
    103      -5.5293      2.00000
    104      -5.3027      2.00000
    105      -5.2937      2.00000
    106      -5.2507      2.00000
    107      -5.2083      2.00000
    108      -5.0622      2.00000
    109      -4.9542      2.00000
    110      -4.9255      2.00000
    111      -4.9216      2.00000
    112      -4.9212      2.00000
    113      -4.9199      2.00000
    114      -4.8880      2.00000
    115      -4.8155      2.00000
    116      -4.8077      2.00000
    117      -4.7180      2.00000
    118      -4.7170      2.00000
    119      -4.7153      2.00000
    120      -4.7147      2.00000
    121      -4.6318      2.00000
    122      -4.6313      2.00000
    123      -4.6266      2.00000
    124      -4.6251      2.00000
    125      -4.5650      2.00000
    126      -4.5640      2.00000
    127      -4.5595      2.00000
    128      -4.5588      2.00000
    129      -4.4772      2.00000
    130      -4.4756      2.00000
    131      -4.4734      2.00000
    132      -4.4376      2.00000
    133      -4.4351      2.00000
    134      -4.3400      2.00000
    135      -4.3350      2.00000
    136      -4.0350      2.00000
    137      -4.0339      2.00000
    138      -3.9485      2.00000
    139      -3.8788      2.00000
    140      -3.8754      2.00000
    141      -3.6956      2.00000
    142      -3.6951      2.00000
    143      -3.5979      2.00000
    144      -3.5944      2.00000
    145      -3.5895      2.00000
    146      -3.5851      2.00000
    147      -3.4808      2.00000
    148      -3.3681      2.00000
    149      -3.3662      2.00000
    150      -3.0686      2.00000
    151      -3.0534      2.00000
    152      -3.0422      2.00000
    153      -3.0136      2.00000
    154      -2.9995      2.00000
    155      -2.8942      2.00000
    156      -2.7969      2.00000
    157      -2.7909      2.00000
    158      -2.7326      2.00000
    159      -2.6914      2.00000
    160      -2.5901      2.00000
    161      -2.5881      2.00000
    162      -2.5858      2.00000
    163      -2.5850      2.00000
    164      -2.5489      2.00000
    165      -2.5460      2.00000
    166      -2.5455      2.00000
    167      -2.5432      2.00000
    168      -2.5226      2.00000
    169      -2.4327      2.00000
    170      -2.3355      2.00000
    171      -2.3295      2.00000
    172      -2.3094      2.00000
    173      -2.3052      2.00000
    174      -2.2269      2.00000
    175      -2.2207      2.00000
    176      -2.2148      2.00000
    177      -2.2041      2.00000
    178      -2.1951      2.00000
    179      -2.0242      2.00000
    180      -2.0229      2.00000
    181      -2.0206      2.00000
    182      -2.0173      2.00000
    183      -2.0074      2.00000
    184      -2.0027      2.00000
    185      -1.9529      2.00000
    186      -1.9357      2.00000
    187      -1.9311      2.00000
    188      -1.9291      2.00000
    189      -1.9250      2.00000
    190      -1.8990      2.00000
    191      -1.8821      2.00000
    192      -1.8793      2.00000
    193      -1.8766      2.00000
    194      -1.8690      2.00000
    195      -1.8607      2.00000
    196      -1.8568      2.00000
    197      -1.8459      2.00000
    198      -1.8340      2.00000
    199      -1.8323      2.00000
    200      -1.8142      2.00000
    201      -1.7646      2.00000
    202      -1.6713      2.00000
    203      -1.6701      2.00000
    204      -1.6498      2.00000
    205      -1.6484      2.00000
    206      -1.5282      2.00000
    207      -1.5267      2.00000
    208      -1.5047      2.00000
    209      -1.5028      2.00000
    210      -1.5019      2.00000
    211      -1.4988      2.00000
    212      -1.4817      2.00000
    213      -1.4268      2.00000
    214      -1.4250      2.00000
    215      -1.4240      2.00000
    216      -1.4219      2.00000
    217      -1.4207      2.00000
    218      -1.3813      2.00000
    219      -1.3786      2.00000
    220      -1.2736      2.00000
    221      -1.0617      2.00000
    222      -1.0600      2.00000
    223      -0.8537      2.00000
    224      -0.8520      2.00000
    225      -0.8293      2.00000
    226      -0.8285      2.00000
    227      -0.8212      2.00000
    228      -0.7942      2.00000
    229      -0.7311      2.00000
    230      -0.7278      2.00000
    231      -0.7259      2.00000
    232      -0.7232      2.00000
    233      -0.6717      2.00000
    234      -0.6712      2.00000
    235      -0.5804      2.00000
    236      -0.5782      2.00000
    237      -0.5615      2.00000
    238      -0.4521      2.00000
    239      -0.4481      2.00000
    240      -0.4211      2.00000
    241      -0.4200      2.00000
    242      -0.4193      2.00000
    243      -0.4152      2.00000
    244      -0.4088      2.00000
    245      -0.4071      2.00000
    246      -0.3798      2.00000
    247      -0.1753      2.00000
    248      -0.1698      2.00000
    249      -0.0642      2.00000
    250      -0.0282      2.00000
    251      -0.0231      2.00000
    252       0.0001      2.00000
    253       0.0031      2.00000
    254       0.0037      2.00000
    255       0.0062      2.00000
    256       0.0296      2.00000
    257       0.0312      2.00000
    258       0.0644      2.00000
    259       0.0654      2.00000
    260       0.1505      2.00000
    261       0.2117      2.00000
    262       0.2172      2.00000
    263       0.2306      2.00000
    264       0.2316      2.00000
    265       0.2384      2.00000
    266       0.2394      2.00000
    267       0.3252      2.00000
    268       0.3316      2.00000
    269       0.5256      2.00000
    270       0.5276      2.00000
    271       0.5306      2.00000
    272       0.5318      2.00000
    273       0.5444      2.00000
    274       0.6180      2.00000
    275       0.6222      2.00000
    276       0.6990      2.00000
    277       0.7009      2.00000
    278       0.7596      2.00000
    279       0.7666      2.00000
    280       0.7669      2.00000
    281       0.8116      2.00000
    282       0.8128      2.00000
    283       0.8508      2.00000
    284       0.8689      2.00000
    285       1.0425      2.00000
    286       1.0444      2.00000
    287       1.0635      2.00000
    288       1.1305      2.00000
    289       1.1330      2.00000
    290       1.1591      2.00000
    291       1.2617      2.00000
    292       1.2638      2.00000
    293       1.2728      2.00000
    294       1.2787      2.00000
    295       1.5335      2.00444
    296       1.5883      2.01250
    297       1.8012      2.05219
    298       1.8599      1.93088
    299       2.6839     -0.00002
    300       2.8134     -0.00000
    301       2.8186     -0.00000
    302       2.9099     -0.00000
    303       2.9118     -0.00000
    304       2.9124     -0.00000
    305       2.9355     -0.00000
    306       3.0229     -0.00000
    307       3.0285     -0.00000
    308       3.2267     -0.00000
    309       3.2334     -0.00000
    310       3.3682     -0.00000
    311       3.4988     -0.00000
    312       3.5662     -0.00000
    313       3.5692     -0.00000
    314       3.5932     -0.00000
    315       3.5953     -0.00000
    316       3.7498     -0.00000
    317       3.7516     -0.00000
    318       3.7819     -0.00000
    319       3.7824     -0.00000
    320       3.8235     -0.00000
    321       3.8247     -0.00000
    322       3.8632     -0.00000
    323       3.8633     -0.00000
    324       3.8691     -0.00000
    325       3.8701     -0.00000
    326       3.9083     -0.00000
    327       3.9319     -0.00000
    328       3.9370     -0.00000
    329       3.9380     -0.00000
    330       3.9394     -0.00000
    331       3.9427     -0.00000
    332       3.9459     -0.00000
    333       4.0093     -0.00000
    334       4.0108     -0.00000
    335       4.1266     -0.00000
    336       4.1293     -0.00000
    337       4.1602     -0.00000
    338       4.1656     -0.00000
    339       4.1687     -0.00000
    340       4.1733     -0.00000
    341       4.1983     -0.00000
    342       4.2027     -0.00000
    343       4.2440     -0.00000
    344       4.3814     -0.00000
    345       4.3899     -0.00000
    346       4.4474     -0.00000
    347       4.5114     -0.00000
    348       4.5645     -0.00000
    349       4.5677     -0.00000
    350       4.5701     -0.00000
    351       4.5730     -0.00000
    352       4.5763     -0.00000
    353       4.6404     -0.00000
    354       4.6438     -0.00000
    355       4.7726     -0.00000
    356       4.7739     -0.00000
    357       4.7769     -0.00000
    358       4.7807     -0.00000
    359       4.8747     -0.00000
    360       4.8757     -0.00000
    361       4.8820     -0.00000
    362       4.8849     -0.00000
    363       4.9216     -0.00000
    364       4.9534     -0.00000
    365       4.9556     -0.00000
    366       5.0458     -0.00000
    367       5.0534     -0.00000
    368       5.0932     -0.00000
    369       5.1295     -0.00000
    370       5.2032     -0.00000
    371       5.2518     -0.00000
    372       5.2527     -0.00000
    373       5.2681     -0.00000
    374       5.2698     -0.00000
    375       5.3111     -0.00000
    376       5.3610     -0.00000
    377       5.3688     -0.00000
    378       5.4339     -0.00000
    379       5.4538     -0.00000
    380       5.4838     -0.00000
    381       5.5225     -0.00000
    382       5.5247     -0.00000
    383       5.5511     -0.00000
    384       5.5819     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8225      2.00000
      2     -18.7963      2.00000
      3     -18.7865      2.00000
      4     -18.7849      2.00000
      5     -18.7758      2.00000
      6     -18.7717      2.00000
      7     -18.7603      2.00000
      8     -18.7603      2.00000
      9     -18.7597      2.00000
     10     -18.7537      2.00000
     11     -18.7498      2.00000
     12     -18.7491      2.00000
     13     -18.6188      2.00000
     14     -18.6148      2.00000
     15     -18.6130      2.00000
     16     -18.6105      2.00000
     17     -18.6041      2.00000
     18     -18.6002      2.00000
     19     -18.5976      2.00000
     20     -18.5893      2.00000
     21     -18.5845      2.00000
     22     -18.5748      2.00000
     23     -18.5743      2.00000
     24     -18.5162      2.00000
     25     -16.3238      2.00000
     26     -16.1020      2.00000
     27     -11.4666      2.00000
     28     -11.4142      2.00000
     29      -9.8337      2.00000
     30      -9.3291      2.00000
     31      -9.3265      2.00000
     32      -9.2044      2.00000
     33      -9.0568      2.00000
     34      -9.0491      2.00000
     35      -8.8898      2.00000
     36      -8.8884      2.00000
     37      -8.8881      2.00000
     38      -8.8841      2.00000
     39      -8.6499      2.00000
     40      -8.6468      2.00000
     41      -8.6447      2.00000
     42      -8.6344      2.00000
     43      -8.5714      2.00000
     44      -8.5635      2.00000
     45      -8.2333      2.00000
     46      -8.2293      2.00000
     47      -8.2274      2.00000
     48      -8.2164      2.00000
     49      -7.9602      2.00000
     50      -7.9535      2.00000
     51      -7.8071      2.00000
     52      -7.8018      2.00000
     53      -7.7969      2.00000
     54      -7.7939      2.00000
     55      -7.6181      2.00000
     56      -7.6164      2.00000
     57      -7.6155      2.00000
     58      -7.6142      2.00000
     59      -7.6106      2.00000
     60      -7.6066      2.00000
     61      -7.6009      2.00000
     62      -7.5878      2.00000
     63      -7.3294      2.00000
     64      -7.3217      2.00000
     65      -7.2744      2.00000
     66      -7.2716      2.00000
     67      -7.2697      2.00000
     68      -7.2630      2.00000
     69      -7.2151      2.00000
     70      -7.2139      2.00000
     71      -7.2127      2.00000
     72      -7.2072      2.00000
     73      -6.9808      2.00000
     74      -6.9236      2.00000
     75      -6.9186      2.00000
     76      -6.9003      2.00000
     77      -6.8988      2.00000
     78      -6.6848      2.00000
     79      -6.6783      2.00000
     80      -6.6716      2.00000
     81      -6.6688      2.00000
     82      -6.6640      2.00000
     83      -6.6536      2.00000
     84      -6.6132      2.00000
     85      -6.6078      2.00000
     86      -6.5942      2.00000
     87      -6.5844      2.00000
     88      -6.1001      2.00000
     89      -6.0991      2.00000
     90      -5.9645      2.00000
     91      -5.9594      2.00000
     92      -5.6207      2.00000
     93      -5.6178      2.00000
     94      -5.5819      2.00000
     95      -5.5643      2.00000
     96      -5.5604      2.00000
     97      -5.5455      2.00000
     98      -5.5353      2.00000
     99      -5.4723      2.00000
    100      -5.4689      2.00000
    101      -5.4510      2.00000
    102      -5.4438      2.00000
    103      -5.4419      2.00000
    104      -5.4390      2.00000
    105      -5.2512      2.00000
    106      -5.1164      2.00000
    107      -5.1098      2.00000
    108      -5.0943      2.00000
    109      -5.0844      2.00000
    110      -5.0627      2.00000
    111      -4.9540      2.00000
    112      -4.9134      2.00000
    113      -4.9085      2.00000
    114      -4.8887      2.00000
    115      -4.4954      2.00000
    116      -4.4936      2.00000
    117      -4.4921      2.00000
    118      -4.4898      2.00000
    119      -4.4852      2.00000
    120      -4.4836      2.00000
    121      -4.4765      2.00000
    122      -4.4741      2.00000
    123      -4.1556      2.00000
    124      -4.1550      2.00000
    125      -4.1538      2.00000
    126      -4.1534      2.00000
    127      -4.1511      2.00000
    128      -4.1510      2.00000
    129      -4.1480      2.00000
    130      -4.1466      2.00000
    131      -4.0787      2.00000
    132      -4.0666      2.00000
    133      -3.9476      2.00000
    134      -3.7608      2.00000
    135      -3.7501      2.00000
    136      -3.7374      2.00000
    137      -3.7341      2.00000
    138      -3.5905      2.00000
    139      -3.5331      2.00000
    140      -3.5218      2.00000
    141      -3.5157      2.00000
    142      -3.5125      2.00000
    143      -3.4944      2.00000
    144      -3.4823      2.00000
    145      -3.4771      2.00000
    146      -3.1580      2.00000
    147      -3.1560      2.00000
    148      -3.1557      2.00000
    149      -3.1531      2.00000
    150      -3.1326      2.00000
    151      -3.1257      2.00000
    152      -2.8939      2.00000
    153      -2.7914      2.00000
    154      -2.7819      2.00000
    155      -2.7515      2.00000
    156      -2.7432      2.00000
    157      -2.7262      2.00000
    158      -2.6857      2.00000
    159      -2.6836      2.00000
    160      -2.6784      2.00000
    161      -2.6761      2.00000
    162      -2.5743      2.00000
    163      -2.5731      2.00000
    164      -2.5714      2.00000
    165      -2.5704      2.00000
    166      -2.5692      2.00000
    167      -2.5689      2.00000
    168      -2.5651      2.00000
    169      -2.5597      2.00000
    170      -2.5238      2.00000
    171      -2.4320      2.00000
    172      -2.3713      2.00000
    173      -2.3679      2.00000
    174      -2.2296      2.00000
    175      -2.2276      2.00000
    176      -2.1171      2.00000
    177      -2.0941      2.00000
    178      -2.0870      2.00000
    179      -2.0661      2.00000
    180      -2.0562      2.00000
    181      -2.0553      2.00000
    182      -2.0448      2.00000
    183      -2.0404      2.00000
    184      -2.0157      2.00000
    185      -2.0119      2.00000
    186      -2.0074      2.00000
    187      -1.9979      2.00000
    188      -1.9897      2.00000
    189      -1.9826      2.00000
    190      -1.9630      2.00000
    191      -1.9610      2.00000
    192      -1.9440      2.00000
    193      -1.9386      2.00000
    194      -1.8646      2.00000
    195      -1.8620      2.00000
    196      -1.8462      2.00000
    197      -1.8409      2.00000
    198      -1.8324      2.00000
    199      -1.8158      2.00000
    200      -1.7852      2.00000
    201      -1.7341      2.00000
    202      -1.7339      2.00000
    203      -1.7330      2.00000
    204      -1.7318      2.00000
    205      -1.6752      2.00000
    206      -1.6595      2.00000
    207      -1.6447      2.00000
    208      -1.6422      2.00000
    209      -1.6361      2.00000
    210      -1.6326      2.00000
    211      -1.6301      2.00000
    212      -1.6267      2.00000
    213      -1.6160      2.00000
    214      -1.6150      2.00000
    215      -1.5967      2.00000
    216      -1.5956      2.00000
    217      -1.4684      2.00000
    218      -1.4673      2.00000
    219      -1.4546      2.00000
    220      -1.4531      2.00000
    221      -1.4500      2.00000
    222      -1.4488      2.00000
    223      -1.3191      2.00000
    224      -1.3180      2.00000
    225      -1.2471      2.00000
    226      -1.2446      2.00000
    227      -1.2121      2.00000
    228      -1.2109      2.00000
    229      -1.2104      2.00000
    230      -1.2091      2.00000
    231      -1.0015      2.00000
    232      -1.0012      2.00000
    233      -0.9976      2.00000
    234      -0.9969      2.00000
    235      -0.9324      2.00000
    236      -0.9292      2.00000
    237      -0.8090      2.00000
    238      -0.8070      2.00000
    239      -0.6523      2.00000
    240      -0.6502      2.00000
    241      -0.6441      2.00000
    242      -0.6427      2.00000
    243      -0.5954      2.00000
    244      -0.5918      2.00000
    245      -0.5883      2.00000
    246      -0.5878      2.00000
    247      -0.5594      2.00000
    248      -0.5561      2.00000
    249      -0.5360      2.00000
    250      -0.5337      2.00000
    251      -0.4176      2.00000
    252      -0.4094      2.00000
    253      -0.1694      2.00000
    254      -0.1694      2.00000
    255      -0.1686      2.00000
    256      -0.1675      2.00000
    257      -0.0986      2.00000
    258      -0.0973      2.00000
    259      -0.0966      2.00000
    260      -0.0950      2.00000
    261      -0.0189      2.00000
    262      -0.0171      2.00000
    263      -0.0138      2.00000
    264      -0.0127      2.00000
    265      -0.0092      2.00000
    266       0.0064      2.00000
    267       0.1045      2.00000
    268       0.1080      2.00000
    269       0.2870      2.00000
    270       0.2873      2.00000
    271       0.2965      2.00000
    272       0.2986      2.00000
    273       0.3883      2.00000
    274       0.3994      2.00000
    275       0.4130      2.00000
    276       0.4224      2.00000
    277       0.4376      2.00000
    278       0.4459      2.00000
    279       0.4822      2.00000
    280       0.4839      2.00000
    281       0.4923      2.00000
    282       0.4952      2.00000
    283       0.6993      2.00000
    284       0.7007      2.00000
    285       0.7121      2.00000
    286       0.7130      2.00000
    287       0.7606      2.00000
    288       0.8685      2.00000
    289       1.0231      2.00000
    290       1.0241      2.00000
    291       1.0270      2.00000
    292       1.0278      2.00000
    293       1.0563      2.00000
    294       1.0609      2.00000
    295       1.0808      2.00000
    296       1.0827      2.00000
    297       1.0920      2.00000
    298       1.0937      2.00000
    299       2.9889     -0.00000
    300       2.9945     -0.00000
    301       3.2213     -0.00000
    302       3.2226     -0.00000
    303       3.5981     -0.00000
    304       3.6091     -0.00000
    305       3.6211     -0.00000
    306       3.6267     -0.00000
    307       3.7263     -0.00000
    308       3.7279     -0.00000
    309       3.7299     -0.00000
    310       3.7314     -0.00000
    311       3.8589     -0.00000
    312       3.8595     -0.00000
    313       3.8598     -0.00000
    314       3.8604     -0.00000
    315       4.0637     -0.00000
    316       4.0711     -0.00000
    317       4.0714     -0.00000
    318       4.0719     -0.00000
    319       4.0905     -0.00000
    320       4.0924     -0.00000
    321       4.1142     -0.00000
    322       4.1164     -0.00000
    323       4.1193     -0.00000
    324       4.1205     -0.00000
    325       4.3158     -0.00000
    326       4.3194     -0.00000
    327       4.3228     -0.00000
    328       4.3247     -0.00000
    329       4.5837     -0.00000
    330       4.5838     -0.00000
    331       4.5845     -0.00000
    332       4.5865     -0.00000
    333       4.6315     -0.00000
    334       4.6336     -0.00000
    335       4.7058     -0.00000
    336       4.7064     -0.00000
    337       4.7565     -0.00000
    338       4.7729     -0.00000
    339       4.8431     -0.00000
    340       4.8628     -0.00000
    341       4.9013     -0.00000
    342       4.9047     -0.00000
    343       4.9056     -0.00000
    344       4.9072     -0.00000
    345       4.9518     -0.00000
    346       4.9526     -0.00000
    347       4.9559     -0.00000
    348       4.9594     -0.00000
    349       5.0804     -0.00000
    350       5.0874     -0.00000
    351       5.1740     -0.00000
    352       5.2613     -0.00000
    353       5.2665     -0.00000
    354       5.2709     -0.00000
    355       5.2711     -0.00000
    356       5.2737     -0.00000
    357       5.2744     -0.00000
    358       5.2814     -0.00000
    359       5.2867     -0.00000
    360       5.3450     -0.00000
    361       5.3884     -0.00000
    362       5.3941     -0.00000
    363       5.4475     -0.00000
    364       5.4494     -0.00000
    365       5.4509     -0.00000
    366       5.4524     -0.00000
    367       5.4648     -0.00000
    368       5.4903     -0.00000
    369       5.4994     -0.00000
    370       5.5106     -0.00000
    371       5.5171     -0.00000
    372       5.5392     -0.00000
    373       5.5458     -0.00000
    374       5.5642     -0.00000
    375       5.5767     -0.00000
    376       5.5789     -0.00000
    377       5.6749     -0.00000
    378       5.7399     -0.00000
    379       5.7447     -0.00000
    380       5.7490     -0.00000
    381       5.7708     -0.00000
    382       5.7867     -0.00000
    383       5.7967     -0.00000
    384       5.8026     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.881  26.345  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.345  36.765  -0.000   0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.000   4.248   0.000  -0.000   7.919   0.000  -0.000
  0.000   0.000   0.000   4.248  -0.000   0.000   7.919  -0.000
  0.000   0.000  -0.000  -0.000   4.248  -0.000  -0.000   7.919
 -0.000  -0.000   7.919   0.000  -0.000  14.774   0.000  -0.000
  0.000   0.001   0.000   7.919  -0.000   0.000  14.774  -0.000
  0.000   0.000  -0.000  -0.000   7.919  -0.000  -0.000  14.773
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001  -0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.004   0.001   0.000   0.000  -0.000
  0.001   0.001   2.899  -0.003  -0.000  -0.649   0.000  -0.000
 -0.001  -0.004  -0.003   2.894   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.936  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   21410.86163-30072.92175 21120.02580    64.42703   -21.67664   115.50571
  Hartree 28776.44674-22834.30190 28511.47894    40.64569   -21.56375    78.63604
  E(xc)   -2181.79054 -2175.47435 -2181.21359     0.07850     0.01072     0.09646
  Local  -57688.11906 45700.10339-57219.99729  -102.07674    43.04201  -191.35882
  n-local  2998.02199  3021.53527  2965.46630     0.73955     0.55734     1.56267
  augment  -397.15055  -406.48125  -382.28485    -0.12749    -0.03631    -0.15277
  Kinetic  6836.67044  6495.31616  6932.04381    -3.46234    -2.16015    -4.82243
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       17.2916690     -9.8734262      7.8701277      0.2241975     -1.8267731     -0.5331244
  in kB        7.6700030     -4.3795199      3.4909240      0.0994465     -0.8102951     -0.2364761
  external PRESSURE =       2.2604690 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.400E-02 0.272E+02 0.152E+01   0.761E-02 -.271E+02 -.161E+01   -.295E-01 -.501E-01 0.101E+00   0.362E-05 0.311E-03 -.691E-04
   -.421E-02 -.166E+02 0.165E+01   0.158E-01 0.166E+02 -.156E+01   -.293E-01 0.699E-01 -.101E+00   -.674E-06 -.499E-03 0.116E-03
   0.480E-01 0.271E+02 0.155E+01   -.312E-01 -.271E+02 -.145E+01   -.321E-01 -.587E-01 -.119E+00   -.108E-04 0.336E-03 -.195E-03
   0.525E-01 -.169E+02 0.664E+00   -.363E-01 0.169E+02 -.768E+00   -.321E-01 0.579E-01 0.116E+00   -.152E-04 -.483E-03 0.185E-03
   -.576E+00 -.117E+03 0.651E+01   -.647E-02 0.116E+03 -.331E+01   0.646E+00 0.597E+00 -.325E+01   -.545E-04 0.191E-02 0.212E-03
   0.709E+00 0.131E+03 0.125E+02   -.129E+01 -.130E+03 -.157E+02   0.645E+00 -.629E+00 0.330E+01   0.546E-04 -.185E-02 0.348E-03
   0.589E+00 -.113E+03 0.257E+02   -.118E+01 0.112E+03 -.287E+02   0.622E+00 0.632E+00 0.297E+01   -.194E-03 0.710E-03 -.710E-03
   -.322E+00 0.136E+03 -.805E+01   -.323E+00 -.135E+03 0.111E+02   0.649E+00 -.980E+00 -.311E+01   -.212E-03 0.494E-03 0.588E-03
   0.380E+00 0.118E+03 -.178E+00   -.384E+00 -.119E+03 -.488E+00   0.358E-01 0.772E+00 0.485E+00   0.547E-04 0.623E-03 0.318E-04
   0.218E+00 -.111E+03 0.950E+01   -.220E+00 0.112E+03 -.884E+01   0.363E-01 -.731E+00 -.515E+00   0.252E-05 -.249E-03 0.134E-03
   0.796E+00 0.116E+03 0.759E+01   -.792E+00 -.117E+03 -.687E+01   -.983E-02 0.907E+00 -.609E+00   -.125E-04 0.468E-03 0.117E-03
   0.844E+00 -.112E+03 -.149E+01   -.835E+00 0.113E+03 0.762E+00   -.207E-01 -.854E+00 0.619E+00   -.926E-05 -.203E-03 -.806E-04
   -.399E+00 -.598E+02 0.376E+01   0.401E+00 0.597E+02 -.371E+01   -.395E-01 0.172E+00 0.622E-02   0.277E-04 -.850E-03 0.122E-03
   -.356E+00 0.715E+02 0.147E+01   0.353E+00 -.714E+02 -.153E+01   -.372E-01 -.191E+00 0.132E-01   0.434E-04 0.904E-03 -.580E-04
   -.258E+00 -.579E+02 0.356E+01   0.253E+00 0.578E+02 -.359E+01   -.319E-01 0.138E+00 -.335E-01   -.418E-04 -.731E-03 0.175E-03
   -.296E+00 0.715E+02 0.722E+00   0.291E+00 -.714E+02 -.678E+00   -.327E-01 -.132E+00 0.260E-01   -.184E-04 0.727E-03 -.215E-04
   -.575E-02 0.272E+02 -.712E+00   0.188E-01 -.272E+02 0.615E+00   -.308E-01 -.574E-01 0.106E+00   0.460E-05 0.227E-03 -.172E-03
   -.212E-01 -.145E+02 0.338E+00   0.325E-01 0.144E+02 -.229E+00   -.291E-01 0.575E-01 -.116E+00   0.119E-04 -.444E-04 -.190E-03
   0.823E-02 0.272E+02 -.120E+01   0.558E-02 -.272E+02 0.130E+01   -.314E-01 -.542E-01 -.111E+00   -.995E-05 0.163E-03 -.516E-04
   0.246E-01 -.148E+02 0.118E+01   -.111E-01 0.147E+02 -.128E+01   -.297E-01 0.562E-01 0.109E+00   -.132E-04 -.187E-03 -.158E-03
   -.150E+01 -.104E+03 -.182E+02   0.904E+00 0.103E+03 0.212E+02   0.629E+00 0.592E+00 -.298E+01   0.544E-04 0.732E-03 0.532E-04
   -.744E+00 0.120E+03 0.123E+02   0.131E+00 -.119E+03 -.154E+02   0.636E+00 -.683E+00 0.310E+01   0.546E-04 -.173E-02 0.554E-03
   -.936E+00 -.112E+03 0.225E+01   0.298E+00 0.111E+03 -.525E+01   0.675E+00 0.664E+00 0.302E+01   -.882E-04 -.743E-04 -.277E-03
   -.164E+00 0.123E+03 -.799E+01   -.461E+00 -.123E+03 0.110E+02   0.659E+00 -.702E+00 -.305E+01   -.848E-04 -.120E-02 0.888E-03
   0.111E+00 0.114E+03 -.554E+01   -.122E+00 -.114E+03 0.484E+01   0.439E-01 0.923E+00 0.538E+00   0.200E-04 -.223E-03 0.220E-03
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   0.520E+02 -.144E+03 0.224E+02   -.579E+02 0.150E+03 -.252E+02   0.566E+01 -.524E+01 0.295E+01   -.603E-04 0.185E-02 0.440E-03
   0.531E+02 -.139E+03 -.136E+02   -.586E+02 0.144E+03 0.160E+02   0.559E+01 -.513E+01 -.272E+01   0.626E-03 0.187E-02 -.694E-03
   0.574E+02 -.129E+03 0.260E+02   -.635E+02 0.134E+03 -.284E+02   0.597E+01 -.496E+01 0.260E+01   0.307E-03 0.162E-02 -.296E-04
   0.542E+02 -.133E+03 -.215E+02   -.597E+02 0.138E+03 0.237E+02   0.561E+01 -.516E+01 -.254E+01   0.502E-03 0.369E-03 -.806E-03
   0.559E+02 -.131E+03 0.138E+02   -.619E+02 0.137E+03 -.164E+02   0.579E+01 -.518E+01 0.280E+01   -.143E-03 0.395E-03 0.250E-03
   0.525E+02 -.143E+03 -.251E+02   -.579E+02 0.148E+03 0.274E+02   0.555E+01 -.511E+01 -.263E+01   0.681E-03 0.531E-03 -.239E-03
   0.535E+02 -.144E+03 0.209E+02   -.594E+02 0.149E+03 -.234E+02   0.576E+01 -.516E+01 0.275E+01   -.171E-03 0.182E-02 0.458E-03
   0.860E+01 -.408E+02 0.918E+01   -.928E+01 0.455E+02 -.121E+02   0.737E+00 -.466E+01 0.293E+01   0.195E-03 0.416E-03 -.101E-02
   0.424E+02 -.112E+02 -.639E+02   -.462E+02 0.112E+02 0.677E+02   0.379E+01 -.122E+00 -.389E+01   -.127E-03 0.363E-03 -.980E-04
   -.554E+02 -.121E+02 -.487E+02   0.603E+02 0.125E+02 0.511E+02   -.482E+01 -.407E+00 -.241E+01   0.438E-03 0.388E-03 -.440E-03
   -.519E+02 -.205E+02 -.469E+02   0.567E+02 0.193E+02 0.494E+02   -.469E+01 0.127E+01 -.239E+01   0.357E-03 -.493E-05 -.133E-03
   0.446E+02 -.293E+02 -.627E+02   -.483E+02 0.295E+02 0.665E+02   0.377E+01 -.130E+00 -.387E+01   -.124E-03 -.704E-04 0.145E-03
   0.180E+02 -.192E+00 0.141E+02   -.193E+02 -.398E+01 -.172E+02   0.138E+01 0.423E+01 0.320E+01   0.107E-03 0.284E-03 -.844E-03
   -.664E+00 -.357E+02 -.156E+02   0.106E+01 0.395E+02 0.184E+02   -.385E+00 -.416E+01 -.324E+01   0.129E-03 -.693E-03 -.166E-02
   -.438E+02 -.978E+01 0.617E+02   0.482E+02 0.102E+02 -.658E+02   -.412E+01 -.507E+00 0.381E+01   0.402E-03 -.540E-03 -.119E-02
   0.558E+02 -.112E+02 0.468E+02   -.610E+02 0.116E+02 -.496E+02   0.496E+01 -.586E+00 0.260E+01   -.346E-03 -.528E-03 -.131E-02
   0.580E+02 -.269E+02 0.486E+02   -.633E+02 0.274E+02 -.514E+02   0.496E+01 -.273E+00 0.263E+01   -.366E-03 0.109E-02 -.132E-02
   -.406E+02 -.202E+02 0.631E+02   0.450E+02 0.194E+02 -.672E+02   -.402E+01 0.866E+00 0.382E+01   0.326E-03 0.123E-02 -.124E-02
   0.845E+01 0.386E+01 -.117E+02   -.861E+01 -.777E+01 0.143E+02   0.221E+00 0.434E+01 -.299E+01   0.361E-04 0.133E-02 -.147E-02
   -.376E+02 -.262E+02 0.237E+01   0.394E+02 0.286E+02 -.241E+01   -.173E+01 -.246E+01 0.463E-01   0.553E-03 0.969E-04 -.191E-02
   -.333E+02 -.866E+01 0.513E+01   0.348E+02 0.601E+01 -.534E+01   -.139E+01 0.266E+01 0.208E+00   0.493E-03 0.575E-03 -.188E-02
   0.406E+02 -.986E+02 -.106E+02   -.483E+02 0.996E+02 0.919E+00   0.766E+01 -.992E+00 0.102E+02   0.135E-02 0.126E-02 -.649E-02
   0.241E+02 -.837E+02 0.604E+01   -.276E+02 0.837E+02 0.354E+01   0.305E+01 0.899E-01 -.108E+02   0.533E-03 0.151E-02 -.985E-02
   -.614E+01 -.102E+03 -.130E+03   0.642E+01 0.105E+03 0.132E+03   -.487E+00 -.250E+01 -.225E+01   0.910E-03 0.129E-02 -.309E-02
   0.117E+02 -.488E+02 -.121E+03   -.118E+02 0.461E+02 0.123E+03   -.232E+00 0.247E+01 -.218E+01   0.792E-03 0.562E-03 -.214E-02
   0.138E+02 -.926E+02 0.117E+03   -.140E+02 0.954E+02 -.119E+03   0.181E+00 -.244E+01 0.280E+01   0.364E-03 -.116E-02 -.649E-02
   0.316E+02 -.412E+02 0.126E+03   -.322E+02 0.384E+02 -.127E+03   0.521E+00 0.226E+01 0.283E+01   0.609E-04 0.367E-02 -.617E-02
 -----------------------------------------------------------------------------------------------
   0.504E+03 0.125E+01 -.731E+00   -.433E-12 0.124E-11 -.185E-12   -.504E+03 -.113E+01 0.897E+00   -.180E-01 0.262E-01 -.549E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.017599      0.003224      0.013041
      0.00000     12.39458      3.05075        -0.017413      0.009745     -0.014791
      1.93346     10.46111      5.78509        -0.015143     -0.008688     -0.016876
      1.93346     12.39458      1.68358        -0.015663      0.011218      0.012379
     -0.06983     18.09820      4.47040         0.063464     -0.075313     -0.046907
     -0.07128      4.76425      3.00056         0.066969      0.045569      0.068112
      1.86946     18.09577      5.76555         0.029342     -0.180428     -0.009460
      1.86566      4.76582      1.70818         0.003564     -0.024144     -0.070032
     -0.06004      6.60926      4.44921         0.031550      0.083040     -0.181793
     -0.05751     16.24874      3.02600         0.034755     -0.090439      0.149100
      1.87700      6.60947      5.76494        -0.004923      0.165188      0.116473
      1.87829     16.24322      1.70527        -0.011599     -0.123999     -0.112842
      0.00000     14.32804      4.41792        -0.037444      0.057481      0.052736
      0.00000      8.52765      3.05075        -0.040516     -0.047131     -0.045471
      1.93346     14.32804      5.78509        -0.036635      0.010652     -0.064140
      1.93346      8.52765      1.68358        -0.037797     -0.006397      0.069933
      0.00000     10.46111      9.88659        -0.017476     -0.007437      0.008396
      0.00000     12.39458      8.51942        -0.017545      0.009094     -0.007457
      1.93346     10.46111     11.25376        -0.017310     -0.012350     -0.011177
      1.93346     12.39458      7.15225        -0.016003      0.009056      0.011982
     -0.07404     18.09321      9.92337         0.034468     -0.071144     -0.016752
     -0.06847      4.75984      8.48570         0.023380      0.055706      0.057751
      1.85959     18.09909     11.22217         0.037642     -0.103362      0.020368
      1.86279      4.75771      7.18616         0.034274      0.071589     -0.042444
     -0.05654      6.60887      9.91569         0.032801      0.161708     -0.156940
     -0.05783     16.24658      8.49461         0.036091     -0.187283      0.169159
      1.87821      6.60725     11.23247         0.026122      0.169885      0.130062
      1.87837     16.24105      7.18128         0.021320     -0.147687     -0.149378
      0.00000     14.32804      9.88659        -0.036150      0.026870      0.057781
      0.00000      8.52765      8.51942        -0.035608     -0.042758     -0.037445
      1.93346     14.32804     11.25376        -0.036565      0.003621     -0.066624
      1.93346      8.52765      7.15225        -0.037370     -0.004709      0.076534
      0.00000     10.46111     15.35526        -0.017011     -0.008941      0.018410
      0.00000     12.39458     13.98809        -0.016588      0.009176     -0.010736
      1.93346     10.46111      0.31642        -0.017274     -0.000111     -0.020189
      1.93346     12.39458     12.62092        -0.018061      0.009661      0.020992
     -0.06925     18.09409     15.38423         0.035576     -0.116845     -0.010300
     -0.06823      4.76001     13.95344         0.036628      0.073418      0.038710
      1.86232     18.09543      0.27945         0.035210     -0.098536      0.035262
      1.86549      4.75613     12.65630         0.026834      0.078632     -0.046798
     -0.05776      6.60875     15.38104         0.006007      0.177874     -0.166662
     -0.05760     16.24305     13.95990         0.033912     -0.154789      0.155686
      1.87349      6.61192      0.29216         0.042619      0.182949      0.093590
      1.87592     16.24539     12.64264         0.032438     -0.158470     -0.135132
      0.00000     14.32804     15.35526        -0.036842      0.017021      0.061951
      0.00000      8.52765     13.98809        -0.036947     -0.025284     -0.055466
      1.93346     14.32804      0.31642        -0.038053      0.006466     -0.085644
      1.93346      8.52765     12.62092        -0.033146     -0.023280      0.074218
      3.86693     10.46111      4.41792        -0.016876      0.004953      0.002754
      3.86693     12.39458      3.05075        -0.015502      0.007152     -0.004271
      5.80039     10.46111      5.78509        -0.016833     -0.008885     -0.016676
      5.80039     12.39458      1.68358        -0.017020      0.010192      0.009698
      3.79150     18.08649      4.45186         0.064171     -0.105334      0.003204
      3.78701      4.77363      3.01401         0.088411      0.062331      0.031376
      5.72003     18.09235      5.75984         0.112985     -0.145414     -0.015945
      5.72040      4.77387      1.71969         0.073167     -0.050452     -0.067077
      3.80637      6.61314      4.44581         0.020999      0.190724     -0.158808
      3.81002     16.24197      3.02273         0.023792     -0.168807      0.155543
      5.73659      6.60897      5.76526         0.077805      0.144721      0.107432
      5.74100     16.24208      1.70398         0.073012     -0.097479     -0.104862
      3.86693     14.32804      4.41792        -0.039202      0.019138      0.049024
      3.86693      8.52765      3.05075        -0.040632     -0.003152     -0.049702
      5.80039     14.32804      5.78509        -0.043527     -0.004381     -0.070232
      5.80039      8.52765      1.68358        -0.043120     -0.011678      0.056383
      3.86693     10.46111      9.88659        -0.016674     -0.008883      0.007652
      3.86693     12.39458      8.51942        -0.015968      0.009743     -0.006165
      5.80039     10.46111     11.25376        -0.016241     -0.011001     -0.010572
      5.80039     12.39458      7.15225        -0.016562      0.007040      0.010958
      3.79283     18.09636      9.92319         0.036228     -0.118396      0.005812
      3.79570      4.76004      8.48304         0.038844      0.105223      0.048295
      5.72566     18.09544     11.22196         0.048820     -0.091445      0.017352
      5.73031      4.75860      7.19039         0.042915      0.066197     -0.040117
      3.81004      6.60827      9.91260         0.026818      0.175180     -0.154747
      3.80792     16.24675      8.49892         0.031079     -0.203574      0.171528
      5.74275      6.60752     11.23220         0.043462      0.158006      0.120883
      5.74009     16.23674      7.18383         0.037623     -0.082520     -0.168469
      3.86693     14.32804      9.88659        -0.042966      0.013950      0.069503
      3.86693      8.52765      8.51942        -0.038347     -0.025071     -0.035107
      5.80039     14.32804     11.25376        -0.041914      0.003050     -0.066440
      5.80039      8.52765      7.15225        -0.046422     -0.005148      0.074344
      3.86693     10.46111     15.35526        -0.015074     -0.009610      0.015603
      3.86693     12.39458     13.98809        -0.015996      0.009581     -0.009037
      5.80039     10.46111      0.31642        -0.017044      0.002140     -0.015746
      5.80039     12.39458     12.62092        -0.015504      0.007241      0.019788
      3.79593     18.09337     15.38745         0.038520     -0.141417     -0.006260
      3.79855      4.76143     13.95082         0.043527      0.109114      0.035256
      5.73049     18.09506      0.27712         0.040978     -0.102615      0.028792
      5.73364      4.75647     12.65580         0.028024      0.076729     -0.042950
      3.80413      6.60817     15.38045         0.045034      0.210998     -0.195841
      3.80818     16.24284     13.96186         0.029294     -0.156679      0.159180
      5.73813      6.61351      0.28746         0.041934      0.156494      0.131311
      5.74082     16.24334     12.64519         0.038863     -0.143778     -0.138915
      3.86693     14.32804     15.35526        -0.042322      0.006748      0.064061
      3.86693      8.52765     13.98809        -0.045564     -0.025108     -0.051449
      5.80039     14.32804      0.31642        -0.036986     -0.002589     -0.091276
      5.80039      8.52765     12.62092        -0.040695     -0.027211      0.077166
      7.04956     24.97724      8.65652         0.397976     -0.044970      0.202423
     -0.01568      3.20636      3.65989        -0.400592     -0.573274     -0.230141
      1.90652      3.23509      0.98361         0.864265      0.652255     -0.386544
     -0.02915      3.23149      9.20441         0.242680     -0.059740      0.098871
      1.89838      3.23927      6.44924         0.279006     -0.020498     -0.118366
     -0.02667      3.23858     14.68091         0.022166     -0.305479     -0.002804
      1.90695      3.23243     11.93018         0.173429     -0.125319     -0.054395
      3.84077      3.25379      3.74059         0.021167     -0.313491      0.015262
      5.77312      3.23147      1.01966         0.397284      0.161014     -0.111776
      3.84785      3.24210      9.21374        -0.100951     -0.443035     -0.042672
      5.77902      3.23084      6.47314         0.194753     -0.115691     -0.058731
      3.84719      3.24530     14.68487        -0.126635     -0.484294     -0.062975
      5.77810      3.22920     11.93636         0.129992     -0.160044     -0.027604
     -0.02026     19.64847      3.79154         0.135967      0.060460     -0.023400
      1.92467     19.61305      6.50090         0.175727      0.102245      0.054396
     -0.03094     19.61387      9.19301         0.102013      0.202092     -0.028633
      1.89860     19.61620     11.95973         0.251337      0.062138      0.092811
     -0.02449     19.61434     14.65564        -0.014582      0.346145      0.022774
      1.89987     19.61745      1.00926         0.159014      0.142500      0.053266
      3.84159     19.60438      3.72121        -0.082526      0.417580      0.034779
      5.77288     19.62677      6.46261         0.046281      0.227399     -0.007551
      3.85083     19.61194      9.18985        -0.101461      0.464346      0.048261
      5.76938     19.61978     11.94573         0.154516      0.161577      0.039550
      3.84414     19.60894     14.65447        -0.143326      0.522162      0.063961
      5.77736     19.62021      0.99802         0.099763      0.209640      0.022253
      7.03087      2.62036      3.25459         0.369007      0.436818      0.449246
      1.25006      2.65971      1.36373        -0.897380     -0.731214      0.255916
      7.03523      2.63397      8.83683        -0.249502     -0.099964      0.108484
      1.23508      2.63738      6.81689        -0.294574     -0.161948     -0.089756
      7.02906      2.63458     14.32298        -0.032062      0.099537      0.226984
      1.22537      2.63726     12.28331        -0.188113     -0.056447     -0.156213
      3.15797      2.64820      3.39671        -0.053859      0.074650      0.225430
      5.06851      2.65961      1.34735        -0.436004     -0.254550     -0.056786
      3.15972      2.63359      8.87449         0.080103      0.197042      0.289731
      5.08386      2.64285      6.80997        -0.204203     -0.069627     -0.154210
      3.15840      2.63740     14.34239         0.116607      0.230621      0.304774
      5.08594      2.63938     12.28113        -0.146533     -0.018055     -0.178404
      7.03109     20.21657      4.18783        -0.177019      0.089784     -0.155784
      1.26512     20.21065      6.11361        -0.224269      0.148534      0.142358
      7.04063     20.22016      9.56904        -0.113495      0.006843     -0.186359
      1.24034     20.22175     11.58688        -0.264845      0.138368      0.105370
      7.02658     20.21491     15.01305        -0.000563     -0.113959     -0.249764
      1.22691     20.21579      0.64404        -0.177055      0.047368      0.159058
      3.15573     20.20804      4.07106         0.051013     -0.152772     -0.288053
      5.05468     20.19824      6.13583        -0.093444     -0.010199      0.217648
      3.15805     20.22130      9.51835         0.085100     -0.202672     -0.297495
      5.08030     20.21075     11.59826        -0.167675      0.038862      0.168092
      3.15460     20.21684     14.99671         0.132960     -0.246896     -0.314264
      5.08647     20.21351      0.65372        -0.106373     -0.016355      0.200869
      6.38353     27.06982     10.52785         0.057878     -0.026270      0.017747
      5.75427     26.16446     11.91291         0.001799     -0.095225     -0.076889
      7.51267     26.22695     11.61726         0.067543     -0.064529      0.049457
      7.31751     23.48256     11.52695         0.108149      0.052660      0.060884
      5.58463     23.77264     11.83375         0.068971      0.101539     -0.113228
      6.08505     22.88486     10.38580         0.080070      0.063190      0.045310
      6.16652     27.19721      7.09865         0.010989     -0.358617     -0.407390
      6.87783     26.41009      5.66324         0.306302     -0.063125     -0.330633
      5.11636     26.42314      5.89683        -0.271919     -0.097269     -0.128536
      4.94810     23.97558      5.82210        -0.267093      0.147912     -0.121394
      6.69439     23.75139      5.58949         0.311604      0.048503     -0.320569
      5.86873     22.99048      6.97895         0.067619      0.430177     -0.422501
      0.16425     26.20949      8.63542         0.094585     -0.023961     -0.004717
      7.72849     23.64684      8.55834         0.098168      0.016962     -0.002753
      6.39675     24.97134     10.26606        -0.045314      0.018736      0.470468
      6.15989     25.08015      7.19228        -0.431725      0.111288     -1.271217
      6.52650     26.15361     11.12129        -0.211798      0.088897     -0.257482
      6.35693     23.73156     11.03965        -0.347274     -0.156182     -0.237284
      6.08030     26.32405      6.40485        -0.025612      0.344926      1.427977
      5.91148     23.90840      6.33620        -0.069622     -0.534437      1.419460
 -----------------------------------------------------------------------------------
    total drift:                               -0.044099      0.148801      0.111673


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -895.3558819370 eV

  energy  without entropy=     -895.3709517016  energy(sigma->0) =     -895.36090519
 
 d Force = 0.1698726E+00[ 0.453E-01, 0.294E+00]  d Energy = 0.1697305E+00 0.142E-03
 d Force =-0.2373794E+03[-0.237E+03,-0.237E+03]  d Ewald  =-0.2373771E+03-0.237E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1063396E+00  (-0.1496246E+01)
 number of electron     596.0000414 magnetization 
 augmentation part       -4.8170936 magnetization 

  free energy =  -0.895462214545E+03  energy without entropy=  -0.895476880480E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5074832E-01  (-0.5588965E-01)
 number of electron     596.0000414 magnetization 
 augmentation part       -4.8408078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8987
  0.8987

  free energy =  -0.895512962861E+03  energy without entropy=  -0.895527625023E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.1454718E-02  (-0.1265187E-02)
 number of electron     596.0000414 magnetization 
 augmentation part       -4.8422445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4499
  1.0501  1.8497

  free energy =  -0.895511508143E+03  energy without entropy=  -0.895526183017E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.3317647E-03  (-0.7415391E-03)
 number of electron     596.0000414 magnetization 
 augmentation part       -4.8497755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4384
  2.2313  1.0420  1.0420

  free energy =  -0.895511839908E+03  energy without entropy=  -0.895526538327E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.3157751E-03  (-0.2635794E-03)
 number of electron     596.0000414 magnetization 
 augmentation part       -4.8443315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3229
  2.3549  1.0657  1.0657  0.8054

  free energy =  -0.895512155683E+03  energy without entropy=  -0.895526845810E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1115300E-04  (-0.1433238E-04)
 number of electron     596.0000414 magnetization 
 augmentation part       -4.8431162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3412
  2.4031  0.9421  0.9421  1.2094  1.2094

  free energy =  -0.895512166836E+03  energy without entropy=  -0.895526855188E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.8076117E-05  (-0.6528681E-05)
 number of electron     596.0000414 magnetization 
 augmentation part       -4.8431162 magnetization 

  free energy =  -0.895512174912E+03  energy without entropy=  -0.895526863584E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.2221       2 -87.2227       3 -87.2191       4 -87.2199       5 -87.2934
       6 -87.2934       7 -87.2785       8 -87.2767       9 -87.1072      10 -87.1068
      11 -87.0874      12 -87.0906      13 -87.2240      14 -87.2265      15 -87.2198
      16 -87.2220      17 -87.2156      18 -87.2161      19 -87.2153      20 -87.2178
      21 -87.2848      22 -87.2894      23 -87.2887      24 -87.2895      25 -87.0922
      26 -87.0901      27 -87.0881      28 -87.0867      29 -87.2118      30 -87.2179
      31 -87.2106      32 -87.2148      33 -87.2163      34 -87.2152      35 -87.2192
      36 -87.2151      37 -87.2857      38 -87.2879      39 -87.2895      40 -87.2888
      41 -87.0910      42 -87.0886      43 -87.0854      44 -87.0891      45 -87.2168
      46 -87.2143      47 -87.2161      48 -87.2129      49 -87.2165      50 -87.2171
      51 -87.2191      52 -87.2192      53 -87.2784      54 -87.2750      55 -87.2850
      56 -87.2741      57 -87.0852      58 -87.0885      59 -87.0903      60 -87.0921
      61 -87.2165      62 -87.2168      63 -87.2202      64 -87.2198      65 -87.2141
      66 -87.2155      67 -87.2160      68 -87.2173      69 -87.2885      70 -87.2832
      71 -87.2874      72 -87.2849      73 -87.0887      74 -87.0824      75 -87.0896
      76 -87.0880      77 -87.2080      78 -87.2142      79 -87.2125      80 -87.2171
      81 -87.2150      82 -87.2147      83 -87.2172      84 -87.2153      85 -87.2821
      86 -87.2844      87 -87.2871      88 -87.2902      89 -87.0827      90 -87.0857
      91 -87.0833      92 -87.0874      93 -87.2148      94 -87.2091      95 -87.2174
      96 -87.2159      97 -87.2885      98 -74.3100      99 -74.3487     100 -74.3415
     101 -74.3562     102 -74.3385     103 -74.3523     104 -74.3393     105 -74.3409
     106 -74.3451     107 -74.3515     108 -74.3440     109 -74.3519     110 -74.3325
     111 -74.3601     112 -74.3354     113 -74.3515     114 -74.3458     115 -74.3520
     116 -74.3405     117 -74.3677     118 -74.3550     119 -74.3517     120 -74.3487
     121 -74.3440     122 -38.5524     123 -38.6781     124 -38.6057     125 -38.6341
     126 -38.5694     127 -38.6129     128 -38.5786     129 -38.6186     130 -38.5630
     131 -38.6108     132 -38.5519     133 -38.6031     134 -38.5797     135 -38.6320
     136 -38.5869     137 -38.6325     138 -38.5701     139 -38.6149     140 -38.5677
     141 -38.5974     142 -38.5667     143 -38.6053     144 -38.5581     145 -38.5939
     146 -35.9257     147 -35.8180     148 -35.6824     149 -35.7032     150 -35.8138
     151 -35.9772     152 -35.8950     153 -35.8306     154 -35.8771     155 -35.8807
     156 -35.8243     157 -35.8366     158 -34.5073     159 -34.4835     160 -66.9807
     161 -67.0239     162 -53.1004     163 -53.1397     164 -53.1322     165 -53.1270
 
 
 
 E-fermi :   2.0155     XC(G=0):  -6.8293     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8340      2.00000
      2     -18.8321      2.00000
      3     -18.7994      2.00000
      4     -18.7982      2.00000
      5     -18.7854      2.00000
      6     -18.7852      2.00000
      7     -18.6822      2.00000
      8     -18.6782      2.00000
      9     -18.6686      2.00000
     10     -18.6667      2.00000
     11     -18.6587      2.00000
     12     -18.6554      2.00000
     13     -18.6432      2.00000
     14     -18.6426      2.00000
     15     -18.6412      2.00000
     16     -18.6384      2.00000
     17     -18.6323      2.00000
     18     -18.6298      2.00000
     19     -18.5880      2.00000
     20     -18.5837      2.00000
     21     -18.5833      2.00000
     22     -18.5690      2.00000
     23     -18.5438      2.00000
     24     -18.5342      2.00000
     25     -16.3159      2.00000
     26     -16.1000      2.00000
     27     -11.4774      2.00000
     28     -11.4271      2.00000
     29      -9.8516      2.00000
     30      -9.7821      2.00000
     31      -9.5629      2.00000
     32      -9.3851      2.00000
     33      -9.3831      2.00000
     34      -9.1655      2.00000
     35      -9.1243      2.00000
     36      -9.1196      2.00000
     37      -9.0473      2.00000
     38      -8.6695      2.00000
     39      -8.6647      2.00000
     40      -8.3896      2.00000
     41      -8.1698      2.00000
     42      -8.1652      2.00000
     43      -8.0094      2.00000
     44      -8.0082      2.00000
     45      -7.9373      2.00000
     46      -7.9366      2.00000
     47      -7.9014      2.00000
     48      -7.8972      2.00000
     49      -7.7373      2.00000
     50      -7.7330      2.00000
     51      -7.7318      2.00000
     52      -7.7299      2.00000
     53      -7.7292      2.00000
     54      -7.7236      2.00000
     55      -7.7117      2.00000
     56      -7.6560      2.00000
     57      -7.6546      2.00000
     58      -7.6511      2.00000
     59      -7.6483      2.00000
     60      -7.6090      2.00000
     61      -7.6079      2.00000
     62      -7.6074      2.00000
     63      -7.5924      2.00000
     64      -7.3965      2.00000
     65      -7.3924      2.00000
     66      -7.2978      2.00000
     67      -7.2971      2.00000
     68      -7.2948      2.00000
     69      -7.2837      2.00000
     70      -7.0521      2.00000
     71      -7.0064      2.00000
     72      -6.9390      2.00000
     73      -6.9332      2.00000
     74      -6.8503      2.00000
     75      -6.8494      2.00000
     76      -6.8471      2.00000
     77      -6.8391      2.00000
     78      -6.7721      2.00000
     79      -6.7691      2.00000
     80      -6.6524      2.00000
     81      -6.6428      2.00000
     82      -6.6125      2.00000
     83      -6.6042      2.00000
     84      -6.4137      2.00000
     85      -6.3443      2.00000
     86      -6.3375      2.00000
     87      -6.2549      2.00000
     88      -6.2527      2.00000
     89      -6.2492      2.00000
     90      -6.2452      2.00000
     91      -5.9836      2.00000
     92      -5.6937      2.00000
     93      -5.6128      2.00000
     94      -5.6079      2.00000
     95      -5.5852      2.00000
     96      -5.5829      2.00000
     97      -5.5796      2.00000
     98      -5.5349      2.00000
     99      -5.5324      2.00000
    100      -5.5302      2.00000
    101      -5.5285      2.00000
    102      -5.5245      2.00000
    103      -5.5208      2.00000
    104      -5.2815      2.00000
    105      -5.2742      2.00000
    106      -5.2383      2.00000
    107      -5.2162      2.00000
    108      -5.0468      2.00000
    109      -4.9461      2.00000
    110      -4.9202      2.00000
    111      -4.9164      2.00000
    112      -4.9154      2.00000
    113      -4.9139      2.00000
    114      -4.8793      2.00000
    115      -4.8085      2.00000
    116      -4.7999      2.00000
    117      -4.7123      2.00000
    118      -4.7116      2.00000
    119      -4.7098      2.00000
    120      -4.7092      2.00000
    121      -4.6162      2.00000
    122      -4.6154      2.00000
    123      -4.6116      2.00000
    124      -4.6090      2.00000
    125      -4.5513      2.00000
    126      -4.5503      2.00000
    127      -4.5454      2.00000
    128      -4.5439      2.00000
    129      -4.4810      2.00000
    130      -4.4741      2.00000
    131      -4.4725      2.00000
    132      -4.4304      2.00000
    133      -4.4288      2.00000
    134      -4.3267      2.00000
    135      -4.3188      2.00000
    136      -4.0206      2.00000
    137      -4.0183      2.00000
    138      -4.0031      2.00000
    139      -3.8714      2.00000
    140      -3.8692      2.00000
    141      -3.6894      2.00000
    142      -3.6888      2.00000
    143      -3.5978      2.00000
    144      -3.5948      2.00000
    145      -3.5884      2.00000
    146      -3.5518      2.00000
    147      -3.4770      2.00000
    148      -3.3640      2.00000
    149      -3.3611      2.00000
    150      -3.0622      2.00000
    151      -3.0485      2.00000
    152      -3.0375      2.00000
    153      -3.0070      2.00000
    154      -2.9980      2.00000
    155      -2.9348      2.00000
    156      -2.8108      2.00000
    157      -2.7845      2.00000
    158      -2.7831      2.00000
    159      -2.6867      2.00000
    160      -2.5902      2.00000
    161      -2.5873      2.00000
    162      -2.5868      2.00000
    163      -2.5837      2.00000
    164      -2.5480      2.00000
    165      -2.5452      2.00000
    166      -2.5432      2.00000
    167      -2.5406      2.00000
    168      -2.4831      2.00000
    169      -2.4037      2.00000
    170      -2.3316      2.00000
    171      -2.3261      2.00000
    172      -2.3064      2.00000
    173      -2.3016      2.00000
    174      -2.2260      2.00000
    175      -2.2171      2.00000
    176      -2.2166      2.00000
    177      -2.2030      2.00000
    178      -2.1962      2.00000
    179      -2.0212      2.00000
    180      -2.0187      2.00000
    181      -2.0138      2.00000
    182      -2.0092      2.00000
    183      -2.0002      2.00000
    184      -1.9948      2.00000
    185      -1.9563      2.00000
    186      -1.9313      2.00000
    187      -1.9275      2.00000
    188      -1.9255      2.00000
    189      -1.9239      2.00000
    190      -1.9193      2.00000
    191      -1.8979      2.00000
    192      -1.8830      2.00000
    193      -1.8813      2.00000
    194      -1.8724      2.00000
    195      -1.8638      2.00000
    196      -1.8627      2.00000
    197      -1.8545      2.00000
    198      -1.8480      2.00000
    199      -1.8370      2.00000
    200      -1.8146      2.00000
    201      -1.7695      2.00000
    202      -1.6701      2.00000
    203      -1.6686      2.00000
    204      -1.6322      2.00000
    205      -1.6310      2.00000
    206      -1.5130      2.00000
    207      -1.5110      2.00000
    208      -1.4974      2.00000
    209      -1.4955      2.00000
    210      -1.4934      2.00000
    211      -1.4902      2.00000
    212      -1.4600      2.00000
    213      -1.4240      2.00000
    214      -1.4220      2.00000
    215      -1.4202      2.00000
    216      -1.4191      2.00000
    217      -1.4027      2.00000
    218      -1.3827      2.00000
    219      -1.3793      2.00000
    220      -1.2708      2.00000
    221      -1.0602      2.00000
    222      -1.0580      2.00000
    223      -0.8515      2.00000
    224      -0.8501      2.00000
    225      -0.8283      2.00000
    226      -0.8276      2.00000
    227      -0.8172      2.00000
    228      -0.7858      2.00000
    229      -0.7254      2.00000
    230      -0.7235      2.00000
    231      -0.7209      2.00000
    232      -0.7188      2.00000
    233      -0.6705      2.00000
    234      -0.6702      2.00000
    235      -0.5721      2.00000
    236      -0.5708      2.00000
    237      -0.5560      2.00000
    238      -0.4498      2.00000
    239      -0.4459      2.00000
    240      -0.4197      2.00000
    241      -0.4187      2.00000
    242      -0.4182      2.00000
    243      -0.4144      2.00000
    244      -0.4040      2.00000
    245      -0.4026      2.00000
    246      -0.3796      2.00000
    247      -0.1667      2.00000
    248      -0.1625      2.00000
    249      -0.0556      2.00000
    250      -0.0241      2.00000
    251      -0.0195      2.00000
    252       0.0036      2.00000
    253       0.0060      2.00000
    254       0.0069      2.00000
    255       0.0090      2.00000
    256       0.0300      2.00000
    257       0.0314      2.00000
    258       0.0716      2.00000
    259       0.0721      2.00000
    260       0.1561      2.00000
    261       0.2238      2.00000
    262       0.2276      2.00000
    263       0.2352      2.00000
    264       0.2369      2.00000
    265       0.2434      2.00000
    266       0.2444      2.00000
    267       0.3289      2.00000
    268       0.3342      2.00000
    269       0.5311      2.00000
    270       0.5333      2.00000
    271       0.5359      2.00000
    272       0.5367      2.00000
    273       0.5514      2.00000
    274       0.6291      2.00000
    275       0.6320      2.00000
    276       0.6998      2.00000
    277       0.7017      2.00000
    278       0.7696      2.00000
    279       0.7699      2.00000
    280       0.8003      2.00000
    281       0.8172      2.00000
    282       0.8179      2.00000
    283       0.8493      2.00000
    284       0.9037      2.00000
    285       1.0417      2.00000
    286       1.0435      2.00000
    287       1.0677      2.00000
    288       1.1309      2.00000
    289       1.1333      2.00000
    290       1.1608      2.00000
    291       1.2668      2.00000
    292       1.2705      2.00000
    293       1.2749      2.00000
    294       1.2816      2.00000
    295       1.5344      2.00349
    296       1.5943      2.01118
    297       1.8152      2.05060
    298       1.8711      1.93473
    299       2.6895     -0.00002
    300       2.8204     -0.00000
    301       2.8250     -0.00000
    302       2.9164     -0.00000
    303       2.9178     -0.00000
    304       2.9186     -0.00000
    305       2.9464     -0.00000
    306       3.0240     -0.00000
    307       3.0294     -0.00000
    308       3.2363     -0.00000
    309       3.2418     -0.00000
    310       3.3762     -0.00000
    311       3.5066     -0.00000
    312       3.5675     -0.00000
    313       3.5707     -0.00000
    314       3.5956     -0.00000
    315       3.5976     -0.00000
    316       3.7572     -0.00000
    317       3.7586     -0.00000
    318       3.7874     -0.00000
    319       3.7883     -0.00000
    320       3.8294     -0.00000
    321       3.8310     -0.00000
    322       3.8640     -0.00000
    323       3.8643     -0.00000
    324       3.8702     -0.00000
    325       3.8710     -0.00000
    326       3.9140     -0.00000
    327       3.9308     -0.00000
    328       3.9406     -0.00000
    329       3.9416     -0.00000
    330       3.9440     -0.00000
    331       3.9456     -0.00000
    332       3.9460     -0.00000
    333       4.0131     -0.00000
    334       4.0150     -0.00000
    335       4.1321     -0.00000
    336       4.1342     -0.00000
    337       4.1660     -0.00000
    338       4.1716     -0.00000
    339       4.1746     -0.00000
    340       4.1792     -0.00000
    341       4.2126     -0.00000
    342       4.2159     -0.00000
    343       4.2462     -0.00000
    344       4.3915     -0.00000
    345       4.3990     -0.00000
    346       4.4557     -0.00000
    347       4.5205     -0.00000
    348       4.5630     -0.00000
    349       4.5718     -0.00000
    350       4.5733     -0.00000
    351       4.5770     -0.00000
    352       4.5800     -0.00000
    353       4.6466     -0.00000
    354       4.6492     -0.00000
    355       4.7777     -0.00000
    356       4.7784     -0.00000
    357       4.7831     -0.00000
    358       4.7883     -0.00000
    359       4.8765     -0.00000
    360       4.8772     -0.00000
    361       4.8839     -0.00000
    362       4.8865     -0.00000
    363       4.9297     -0.00000
    364       4.9472     -0.00000
    365       4.9588     -0.00000
    366       5.0479     -0.00000
    367       5.0548     -0.00000
    368       5.1031     -0.00000
    369       5.1404     -0.00000
    370       5.2125     -0.00000
    371       5.2618     -0.00000
    372       5.2624     -0.00000
    373       5.2745     -0.00000
    374       5.2767     -0.00000
    375       5.3134     -0.00000
    376       5.3716     -0.00000
    377       5.3804     -0.00000
    378       5.4403     -0.00000
    379       5.4539     -0.00000
    380       5.4930     -0.00000
    381       5.5247     -0.00000
    382       5.5279     -0.00000
    383       5.5508     -0.00000
    384       5.5659     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7836      2.00000
      2     -18.7821      2.00000
      3     -18.7714      2.00000
      4     -18.7673      2.00000
      5     -18.7565      2.00000
      6     -18.7545      2.00000
      7     -18.7453      2.00000
      8     -18.7424      2.00000
      9     -18.7418      2.00000
     10     -18.7385      2.00000
     11     -18.7358      2.00000
     12     -18.7350      2.00000
     13     -18.6048      2.00000
     14     -18.6038      2.00000
     15     -18.6000      2.00000
     16     -18.5980      2.00000
     17     -18.5950      2.00000
     18     -18.5910      2.00000
     19     -18.5908      2.00000
     20     -18.5802      2.00000
     21     -18.5728      2.00000
     22     -18.5674      2.00000
     23     -18.5643      2.00000
     24     -18.5479      2.00000
     25     -16.3159      2.00000
     26     -16.1000      2.00000
     27     -11.4774      2.00000
     28     -11.4270      2.00000
     29      -9.7821      2.00000
     30      -9.3278      2.00000
     31      -9.3252      2.00000
     32      -9.1653      2.00000
     33      -9.0562      2.00000
     34      -9.0493      2.00000
     35      -8.8885      2.00000
     36      -8.8872      2.00000
     37      -8.8866      2.00000
     38      -8.8832      2.00000
     39      -8.6486      2.00000
     40      -8.6462      2.00000
     41      -8.6439      2.00000
     42      -8.6356      2.00000
     43      -8.5678      2.00000
     44      -8.5613      2.00000
     45      -8.2288      2.00000
     46      -8.2259      2.00000
     47      -8.2243      2.00000
     48      -8.2159      2.00000
     49      -7.9566      2.00000
     50      -7.9507      2.00000
     51      -7.8032      2.00000
     52      -7.7988      2.00000
     53      -7.7944      2.00000
     54      -7.7913      2.00000
     55      -7.6164      2.00000
     56      -7.6148      2.00000
     57      -7.6136      2.00000
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     60      -7.6018      2.00000
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     74      -6.9189      2.00000
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     76      -6.9011      2.00000
     77      -6.8956      2.00000
     78      -6.6775      2.00000
     79      -6.6723      2.00000
     80      -6.6651      2.00000
     81      -6.6597      2.00000
     82      -6.6521      2.00000
     83      -6.6501      2.00000
     84      -6.6047      2.00000
     85      -6.6004      2.00000
     86      -6.5896      2.00000
     87      -6.5806      2.00000
     88      -6.1000      2.00000
     89      -6.0987      2.00000
     90      -5.9553      2.00000
     91      -5.9512      2.00000
     92      -5.6261      2.00000
     93      -5.6226      2.00000
     94      -5.5901      2.00000
     95      -5.5559      2.00000
     96      -5.5525      2.00000
     97      -5.5381      2.00000
     98      -5.5316      2.00000
     99      -5.4612      2.00000
    100      -5.4580      2.00000
    101      -5.4411      2.00000
    102      -5.4371      2.00000
    103      -5.4364      2.00000
    104      -5.4345      2.00000
    105      -5.2389      2.00000
    106      -5.0966      2.00000
    107      -5.0909      2.00000
    108      -5.0754      2.00000
    109      -5.0658      2.00000
    110      -5.0471      2.00000
    111      -4.9458      2.00000
    112      -4.9173      2.00000
    113      -4.9126      2.00000
    114      -4.8800      2.00000
    115      -4.4916      2.00000
    116      -4.4903      2.00000
    117      -4.4890      2.00000
    118      -4.4872      2.00000
    119      -4.4783      2.00000
    120      -4.4772      2.00000
    121      -4.4682      2.00000
    122      -4.4662      2.00000
    123      -4.1519      2.00000
    124      -4.1514      2.00000
    125      -4.1506      2.00000
    126      -4.1499      2.00000
    127      -4.1454      2.00000
    128      -4.1438      2.00000
    129      -4.1407      2.00000
    130      -4.1398      2.00000
    131      -4.0780      2.00000
    132      -4.0670      2.00000
    133      -4.0029      2.00000
    134      -3.7557      2.00000
    135      -3.7448      2.00000
    136      -3.7337      2.00000
    137      -3.7293      2.00000
    138      -3.5530      2.00000
    139      -3.5231      2.00000
    140      -3.5125      2.00000
    141      -3.5059      2.00000
    142      -3.5043      2.00000
    143      -3.4875      2.00000
    144      -3.4782      2.00000
    145      -3.4729      2.00000
    146      -3.1501      2.00000
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    148      -3.1482      2.00000
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    150      -3.1233      2.00000
    151      -3.1173      2.00000
    152      -2.9346      2.00000
    153      -2.8115      2.00000
    154      -2.7833      2.00000
    155      -2.7718      2.00000
    156      -2.7426      2.00000
    157      -2.7311      2.00000
    158      -2.6794      2.00000
    159      -2.6782      2.00000
    160      -2.6731      2.00000
    161      -2.6711      2.00000
    162      -2.5699      2.00000
    163      -2.5691      2.00000
    164      -2.5674      2.00000
    165      -2.5670      2.00000
    166      -2.5636      2.00000
    167      -2.5631      2.00000
    168      -2.5582      2.00000
    169      -2.5543      2.00000
    170      -2.4838      2.00000
    171      -2.4028      2.00000
    172      -2.3673      2.00000
    173      -2.3645      2.00000
    174      -2.2251      2.00000
    175      -2.2229      2.00000
    176      -2.1213      2.00000
    177      -2.1009      2.00000
    178      -2.0919      2.00000
    179      -2.0725      2.00000
    180      -2.0561      2.00000
    181      -2.0547      2.00000
    182      -2.0442      2.00000
    183      -2.0396      2.00000
    184      -2.0151      2.00000
    185      -2.0144      2.00000
    186      -1.9999      2.00000
    187      -1.9951      2.00000
    188      -1.9897      2.00000
    189      -1.9825      2.00000
    190      -1.9580      2.00000
    191      -1.9553      2.00000
    192      -1.9412      2.00000
    193      -1.9337      2.00000
    194      -1.9244      2.00000
    195      -1.8529      2.00000
    196      -1.8515      2.00000
    197      -1.8326      2.00000
    198      -1.8285      2.00000
    199      -1.8030      2.00000
    200      -1.7698      2.00000
    201      -1.7291      2.00000
    202      -1.7282      2.00000
    203      -1.7269      2.00000
    204      -1.7267      2.00000
    205      -1.6651      2.00000
    206      -1.6478      2.00000
    207      -1.6367      2.00000
    208      -1.6348      2.00000
    209      -1.6332      2.00000
    210      -1.6290      2.00000
    211      -1.6236      2.00000
    212      -1.6203      2.00000
    213      -1.6073      2.00000
    214      -1.6058      2.00000
    215      -1.5872      2.00000
    216      -1.5867      2.00000
    217      -1.4633      2.00000
    218      -1.4619      2.00000
    219      -1.4508      2.00000
    220      -1.4496      2.00000
    221      -1.4467      2.00000
    222      -1.4455      2.00000
    223      -1.3091      2.00000
    224      -1.3083      2.00000
    225      -1.2458      2.00000
    226      -1.2431      2.00000
    227      -1.2050      2.00000
    228      -1.2034      2.00000
    229      -1.2030      2.00000
    230      -1.2020      2.00000
    231      -0.9959      2.00000
    232      -0.9954      2.00000
    233      -0.9923      2.00000
    234      -0.9917      2.00000
    235      -0.9311      2.00000
    236      -0.9276      2.00000
    237      -0.7987      2.00000
    238      -0.7968      2.00000
    239      -0.6495      2.00000
    240      -0.6477      2.00000
    241      -0.6413      2.00000
    242      -0.6402      2.00000
    243      -0.5918      2.00000
    244      -0.5885      2.00000
    245      -0.5850      2.00000
    246      -0.5844      2.00000
    247      -0.5530      2.00000
    248      -0.5494      2.00000
    249      -0.5298      2.00000
    250      -0.5273      2.00000
    251      -0.4149      2.00000
    252      -0.4065      2.00000
    253      -0.1669      2.00000
    254      -0.1668      2.00000
    255      -0.1663      2.00000
    256      -0.1651      2.00000
    257      -0.0941      2.00000
    258      -0.0934      2.00000
    259      -0.0926      2.00000
    260      -0.0907      2.00000
    261      -0.0139      2.00000
    262      -0.0124      2.00000
    263      -0.0091      2.00000
    264      -0.0082      2.00000
    265      -0.0058      2.00000
    266       0.0097      2.00000
    267       0.1092      2.00000
    268       0.1127      2.00000
    269       0.2882      2.00000
    270       0.2886      2.00000
    271       0.2984      2.00000
    272       0.2997      2.00000
    273       0.3907      2.00000
    274       0.4022      2.00000
    275       0.4123      2.00000
    276       0.4220      2.00000
    277       0.4388      2.00000
    278       0.4470      2.00000
    279       0.4837      2.00000
    280       0.4856      2.00000
    281       0.4939      2.00000
    282       0.4975      2.00000
    283       0.7019      2.00000
    284       0.7032      2.00000
    285       0.7143      2.00000
    286       0.7152      2.00000
    287       0.8012      2.00000
    288       0.9032      2.00000
    289       1.0282      2.00000
    290       1.0293      2.00000
    291       1.0319      2.00000
    292       1.0327      2.00000
    293       1.0580      2.00000
    294       1.0626      2.00000
    295       1.0840      2.00000
    296       1.0852      2.00000
    297       1.0946      2.00000
    298       1.0955      2.00000
    299       2.9890     -0.00000
    300       2.9939     -0.00000
    301       3.2225     -0.00000
    302       3.2239     -0.00000
    303       3.6010     -0.00000
    304       3.6106     -0.00000
    305       3.6265     -0.00000
    306       3.6325     -0.00000
    307       3.7269     -0.00000
    308       3.7293     -0.00000
    309       3.7311     -0.00000
    310       3.7321     -0.00000
    311       3.8639     -0.00000
    312       3.8644     -0.00000
    313       3.8648     -0.00000
    314       3.8654     -0.00000
    315       4.0691     -0.00000
    316       4.0772     -0.00000
    317       4.0777     -0.00000
    318       4.0783     -0.00000
    319       4.0958     -0.00000
    320       4.0981     -0.00000
    321       4.1181     -0.00000
    322       4.1208     -0.00000
    323       4.1236     -0.00000
    324       4.1249     -0.00000
    325       4.3212     -0.00000
    326       4.3238     -0.00000
    327       4.3268     -0.00000
    328       4.3289     -0.00000
    329       4.5896     -0.00000
    330       4.5901     -0.00000
    331       4.5909     -0.00000
    332       4.5930     -0.00000
    333       4.6376     -0.00000
    334       4.6398     -0.00000
    335       4.7054     -0.00000
    336       4.7059     -0.00000
    337       4.7616     -0.00000
    338       4.7791     -0.00000
    339       4.8459     -0.00000
    340       4.8642     -0.00000
    341       4.9064     -0.00000
    342       4.9100     -0.00000
    343       4.9115     -0.00000
    344       4.9134     -0.00000
    345       4.9571     -0.00000
    346       4.9584     -0.00000
    347       4.9623     -0.00000
    348       4.9655     -0.00000
    349       5.0913     -0.00000
    350       5.0986     -0.00000
    351       5.1661     -0.00000
    352       5.2655     -0.00000
    353       5.2704     -0.00000
    354       5.2747     -0.00000
    355       5.2760     -0.00000
    356       5.2794     -0.00000
    357       5.2804     -0.00000
    358       5.2864     -0.00000
    359       5.2887     -0.00000
    360       5.3469     -0.00000
    361       5.3975     -0.00000
    362       5.4036     -0.00000
    363       5.4516     -0.00000
    364       5.4543     -0.00000
    365       5.4559     -0.00000
    366       5.4575     -0.00000
    367       5.4672     -0.00000
    368       5.4962     -0.00000
    369       5.5053     -0.00000
    370       5.5190     -0.00000
    371       5.5230     -0.00000
    372       5.5474     -0.00000
    373       5.5546     -0.00000
    374       5.5675     -0.00000
    375       5.5763     -0.00000
    376       5.5785     -0.00000
    377       5.6778     -0.00000
    378       5.7422     -0.00000
    379       5.7540     -0.00000
    380       5.7570     -0.00000
    381       5.7718     -0.00000
    382       5.7870     -0.00000
    383       5.7939     -0.00000
    384       5.7982     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.881  26.345  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.345  36.764  -0.000   0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.000   4.248   0.000  -0.000   7.919   0.000  -0.000
  0.000   0.000   0.000   4.248  -0.000   0.000   7.919  -0.000
  0.000   0.000  -0.000  -0.000   4.248  -0.000  -0.000   7.919
 -0.000  -0.000   7.919   0.000  -0.000  14.774   0.000  -0.000
  0.000   0.001   0.000   7.919  -0.000   0.000  14.774  -0.000
  0.000   0.000  -0.000  -0.000   7.919  -0.000  -0.000  14.773
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001  -0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.004   0.001   0.000   0.000  -0.000
  0.001   0.001   2.899  -0.003  -0.000  -0.649   0.000  -0.000
 -0.001  -0.004  -0.003   2.894   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.936  -0.000  -0.000  -0.654
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   21502.55414-30165.50450 21198.60196    64.46822   -17.81033   114.62064
  Hartree 28861.71993-22929.28687 28600.89542    40.74267   -21.65374    77.89710
  E(xc)   -2181.61527 -2175.55615 -2181.31460     0.07835     0.00372     0.09276
  Local  -57860.02759 45888.33469-57394.41744  -102.37473    40.37473  -189.45349
  n-local  2996.26174  3023.45482  2965.88964     0.83347     0.66246     1.40070
  augment  -397.38502  -406.59801  -381.91875    -0.12493    -0.08155    -0.15431
  Kinetic  6831.30667  6494.84790  6937.22843    -3.55078    -2.33934    -4.52539
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       15.1656010     -7.9571165      7.3156729      0.0722888     -0.8440401     -0.1219879
  in kB        6.7269507     -3.5295094      3.2449865      0.0320649     -0.3743878     -0.0541097
  external PRESSURE =       2.1474760 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.590E-02 0.272E+02 0.152E+01   0.591E-02 -.272E+02 -.161E+01   -.299E-01 -.516E-01 0.101E+00   0.773E-05 -.162E-03 0.189E-03
   -.230E-02 -.166E+02 0.164E+01   0.143E-01 0.166E+02 -.155E+01   -.297E-01 0.676E-01 -.101E+00   0.837E-05 0.210E-03 0.279E-04
   0.507E-01 0.271E+02 0.155E+01   -.333E-01 -.271E+02 -.145E+01   -.328E-01 -.590E-01 -.119E+00   0.595E-05 -.256E-03 0.197E-03
   0.529E-01 -.169E+02 0.659E+00   -.363E-01 0.169E+02 -.762E+00   -.326E-01 0.585E-01 0.116E+00   -.243E-05 0.260E-03 -.190E-04
   -.237E+00 -.118E+03 0.589E+01   -.346E+00 0.117E+03 -.274E+01   0.644E+00 0.643E+00 -.316E+01   0.264E-03 -.692E-03 -.667E-03
   0.483E+00 0.132E+03 0.125E+02   -.110E+01 -.131E+03 -.157E+02   0.698E+00 -.843E+00 0.331E+01   0.260E-03 -.251E-02 0.179E-02
   0.102E+01 -.114E+03 0.262E+02   -.160E+01 0.113E+03 -.291E+02   0.642E+00 0.710E+00 0.290E+01   -.145E-03 -.702E-03 0.106E-02
   0.462E+00 0.136E+03 -.921E+01   -.106E+01 -.136E+03 0.122E+02   0.612E+00 -.870E+00 -.293E+01   0.179E-03 0.274E-02 0.101E-02
   0.367E+00 0.119E+03 -.355E+00   -.368E+00 -.119E+03 -.317E+00   0.292E-01 0.791E+00 0.556E+00   0.130E-03 -.398E-03 0.197E-04
   0.224E+00 -.111E+03 0.966E+01   -.225E+00 0.112E+03 -.897E+01   0.413E-01 -.764E+00 -.590E+00   0.392E-04 -.543E-04 0.323E-04
   0.768E+00 0.116E+03 0.782E+01   -.766E+00 -.117E+03 -.707E+01   0.198E-02 0.923E+00 -.709E+00   -.613E-04 -.310E-04 0.176E-03
   0.773E+00 -.113E+03 -.172E+01   -.770E+00 0.113E+03 0.953E+00   -.869E-02 -.872E+00 0.714E+00   -.177E-03 -.327E-03 -.266E-03
   -.400E+00 -.598E+02 0.371E+01   0.401E+00 0.597E+02 -.367E+01   -.383E-01 0.150E+00 0.186E-01   0.117E-04 0.287E-03 -.698E-04
   -.361E+00 0.715E+02 0.147E+01   0.357E+00 -.714E+02 -.153E+01   -.370E-01 -.171E+00 0.230E-02   0.658E-04 -.364E-03 0.781E-04
   -.261E+00 -.579E+02 0.359E+01   0.256E+00 0.577E+02 -.361E+01   -.324E-01 0.969E-01 -.592E-01   -.291E-04 0.260E-03 0.397E-05
   -.295E+00 0.715E+02 0.644E+00   0.290E+00 -.714E+02 -.616E+00   -.328E-01 -.863E-01 0.553E-01   0.649E-04 -.583E-03 0.210E-04
   -.451E-02 0.272E+02 -.709E+00   0.176E-01 -.272E+02 0.610E+00   -.311E-01 -.570E-01 0.107E+00   0.541E-05 -.157E-03 -.117E-03
   -.187E-01 -.145E+02 0.341E+00   0.303E-01 0.144E+02 -.231E+00   -.295E-01 0.569E-01 -.116E+00   0.646E-05 -.801E-04 0.477E-04
   0.793E-02 0.272E+02 -.119E+01   0.565E-02 -.272E+02 0.129E+01   -.312E-01 -.551E-01 -.111E+00   -.376E-04 -.784E-04 -.159E-03
   0.248E-01 -.147E+02 0.118E+01   -.114E-01 0.147E+02 -.127E+01   -.300E-01 0.568E-01 0.109E+00   -.214E-04 -.618E-04 0.573E-04
   -.114E+01 -.105E+03 -.187E+02   0.549E+00 0.104E+03 0.216E+02   0.631E+00 0.655E+00 -.292E+01   0.301E-03 0.552E-03 -.155E-02
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   0.521E+02 -.136E+03 -.148E+02   -.580E+02 0.141E+03 0.178E+02   0.576E+01 -.498E+01 -.310E+01   -.215E-04 -.167E-03 -.648E-04
   0.499E+02 -.135E+03 0.293E+02   -.557E+02 0.140E+03 -.322E+02   0.563E+01 -.525E+01 0.304E+01   -.501E-03 0.618E-03 0.814E-03
   0.498E+02 -.128E+03 -.240E+02   -.555E+02 0.133E+03 0.267E+02   0.555E+01 -.527E+01 -.290E+01   0.293E-03 0.484E-03 -.100E-02
   0.495E+02 -.136E+03 0.159E+02   -.553E+02 0.141E+03 -.187E+02   0.561E+01 -.533E+01 0.290E+01   -.343E-03 0.370E-03 -.295E-03
   0.525E+02 -.142E+03 -.263E+02   -.583E+02 0.147E+03 0.287E+02   0.567E+01 -.516E+01 -.271E+01   0.441E-03 -.811E-03 -.756E-03
   0.525E+02 -.144E+03 0.215E+02   -.583E+02 0.150E+03 -.242E+02   0.569E+01 -.523E+01 0.282E+01   -.204E-03 -.309E-03 0.526E-03
   0.538E+02 -.139E+03 -.129E+02   -.595E+02 0.145E+03 0.153E+02   0.569E+01 -.516E+01 -.264E+01   0.188E-03 -.453E-03 -.452E-03
   0.579E+02 -.129E+03 0.249E+02   -.640E+02 0.134E+03 -.272E+02   0.602E+01 -.496E+01 0.247E+01   0.687E-03 -.334E-03 0.125E-02
   0.549E+02 -.133E+03 -.206E+02   -.607E+02 0.138E+03 0.228E+02   0.573E+01 -.520E+01 -.245E+01   0.696E-04 0.330E-03 -.962E-03
   0.564E+02 -.131E+03 0.128E+02   -.623E+02 0.137E+03 -.153E+02   0.582E+01 -.516E+01 0.266E+01   -.119E-05 -.532E-05 0.184E-04
   0.533E+02 -.143E+03 -.244E+02   -.589E+02 0.148E+03 0.267E+02   0.567E+01 -.517E+01 -.255E+01   0.455E-03 -.836E-03 -.823E-03
   0.541E+02 -.144E+03 0.200E+02   -.600E+02 0.149E+03 -.224E+02   0.581E+01 -.516E+01 0.263E+01   -.925E-05 -.437E-03 0.556E-03
   0.862E+01 -.407E+02 0.932E+01   -.930E+01 0.453E+02 -.122E+02   0.734E+00 -.465E+01 0.293E+01   0.411E-03 0.741E-04 -.819E-03
   0.427E+02 -.112E+02 -.638E+02   -.466E+02 0.112E+02 0.677E+02   0.383E+01 -.922E-01 -.390E+01   0.285E-03 -.119E-03 -.135E-02
   -.552E+02 -.122E+02 -.488E+02   0.601E+02 0.125E+02 0.513E+02   -.479E+01 -.408E+00 -.242E+01   0.228E-03 -.925E-04 -.144E-02
   -.516E+02 -.205E+02 -.470E+02   0.564E+02 0.193E+02 0.494E+02   -.465E+01 0.126E+01 -.239E+01   0.246E-03 0.356E-03 -.108E-02
   0.449E+02 -.293E+02 -.627E+02   -.487E+02 0.296E+02 0.665E+02   0.380E+01 -.166E+00 -.388E+01   0.278E-03 0.258E-03 -.112E-02
   0.180E+02 -.263E+00 0.142E+02   -.193E+02 -.389E+01 -.174E+02   0.138E+01 0.423E+01 0.320E+01   0.321E-03 0.409E-03 -.790E-03
   -.591E+00 -.359E+02 -.158E+02   0.999E+00 0.400E+02 0.189E+02   -.385E+00 -.425E+01 -.330E+01   0.529E-03 0.117E-03 0.722E-03
   -.433E+02 -.963E+01 0.617E+02   0.475E+02 0.101E+02 -.658E+02   -.403E+01 -.484E+00 0.378E+01   0.839E-03 0.469E-03 0.101E-02
   0.558E+02 -.109E+02 0.467E+02   -.608E+02 0.113E+02 -.493E+02   0.491E+01 -.512E+00 0.257E+01   -.319E-03 0.419E-03 0.103E-02
   0.580E+02 -.272E+02 0.484E+02   -.630E+02 0.276E+02 -.511E+02   0.490E+01 -.336E+00 0.259E+01   -.370E-03 -.496E-04 0.126E-02
   -.401E+02 -.204E+02 0.631E+02   0.442E+02 0.196E+02 -.671E+02   -.392E+01 0.829E+00 0.379E+01   0.764E-03 -.178E-03 0.111E-02
   0.855E+01 0.414E+01 -.119E+02   -.872E+01 -.831E+01 0.147E+02   0.234E+00 0.444E+01 -.304E+01   0.413E-03 -.626E-04 0.112E-02
   -.375E+02 -.264E+02 0.237E+01   0.395E+02 0.290E+02 -.243E+01   -.175E+01 -.253E+01 0.497E-01   0.127E-02 -.252E-03 0.632E-04
   -.332E+02 -.848E+01 0.513E+01   0.348E+02 0.562E+01 -.536E+01   -.139E+01 0.273E+01 0.215E+00   0.124E-02 0.256E-03 -.540E-04
   0.390E+02 -.987E+02 -.927E+01   -.466E+02 0.997E+02 -.851E+00   0.763E+01 -.987E+00 0.101E+02   0.310E-02 0.858E-04 0.557E-02
   0.225E+02 -.835E+02 0.553E+01   -.258E+02 0.835E+02 0.447E+01   0.309E+01 0.839E-01 -.107E+02   0.104E-02 0.391E-03 -.342E-02
   -.585E+01 -.103E+03 -.129E+03   0.614E+01 0.105E+03 0.131E+03   -.425E+00 -.252E+01 -.223E+01   0.482E-03 -.595E-03 -.298E-02
   0.122E+02 -.480E+02 -.120E+03   -.123E+02 0.453E+02 0.122E+03   -.143E+00 0.249E+01 -.214E+01   0.180E-03 0.193E-02 -.233E-02
   0.139E+02 -.930E+02 0.117E+03   -.141E+02 0.957E+02 -.118E+03   0.166E+00 -.260E+01 0.255E+01   0.864E-03 0.265E-02 0.490E-02
   0.318E+02 -.408E+02 0.125E+03   -.324E+02 0.381E+02 -.127E+03   0.533E+00 0.244E+01 0.258E+01   0.299E-03 -.204E-02 0.604E-02
 -----------------------------------------------------------------------------------------------
   0.513E+03 0.885E+00 -.591E+00   -.355E-13 -.298E-12 0.128E-12   -.513E+03 -.653E+00 0.674E+00   0.233E+00 -.196E-01 0.225E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.017798      0.002336      0.014254
      0.00000     12.39458      3.05075        -0.017478      0.009144     -0.015125
      1.93346     10.46111      5.78509        -0.015173     -0.008427     -0.016541
      1.93346     12.39458      1.68358        -0.015747      0.010309      0.012202
     -0.07105     18.09385      4.46758         0.062440     -0.035076     -0.008076
     -0.07286      4.76828      3.00296         0.086420     -0.073592      0.049897
      1.86630     18.09233      5.76675         0.061657     -0.139010     -0.035819
      1.86398      4.76783      1.70552         0.017768      0.035318      0.018895
     -0.06030      6.61074      4.44743         0.028902      0.104789     -0.116588
     -0.05795     16.24704      3.02708         0.040984     -0.111204      0.094326
      1.87627      6.61196      5.76791         0.004438      0.170805      0.045381
      1.87773     16.24102      1.70266        -0.005365     -0.131554     -0.048844
      0.00000     14.32804      4.41792        -0.037868      0.042823      0.058956
      0.00000      8.52765      3.05075        -0.040811     -0.033349     -0.054132
      1.93346     14.32804      5.78509        -0.036591     -0.011031     -0.077280
      1.93346      8.52765      1.68358        -0.037911      0.016667      0.083018
      0.00000     10.46111      9.88659        -0.017729     -0.007732      0.008260
      0.00000     12.39458      8.51942        -0.017686      0.008198     -0.006844
      1.93346     10.46111     11.25376        -0.017427     -0.012546     -0.010888
      1.93346     12.39458      7.15225        -0.016381      0.008471      0.012338
     -0.07560     18.08950      9.92206         0.040958     -0.034605      0.000002
     -0.07010      4.76384      8.48792         0.026646      0.018676      0.009501
      1.85769     18.09564     11.22312         0.051220     -0.064928     -0.003858
      1.86086      4.76103      7.18421         0.046727      0.047835      0.002758
     -0.05700      6.61110      9.91341         0.034467      0.171681     -0.085426
     -0.05802     16.24376      8.49713         0.039291     -0.187599      0.097775
      1.87773      6.60941     11.23544         0.027782      0.177416      0.055828
      1.87813     16.23912      7.17800         0.018285     -0.158681     -0.070897
      0.00000     14.32804      9.88659        -0.035957      0.002934      0.070535
      0.00000      8.52765      8.51942        -0.035725     -0.022736     -0.046859
      1.93346     14.32804     11.25376        -0.036508     -0.018999     -0.078025
      1.93346      8.52765      7.15225        -0.038612      0.018164      0.090080
      0.00000     10.46111     15.35526        -0.017205     -0.008999      0.018368
      0.00000     12.39458     13.98809        -0.016717      0.008404     -0.010658
      1.93346     10.46111      0.31642        -0.017676     -0.000044     -0.019478
      1.93346     12.39458     12.62092        -0.018182      0.008869      0.020920
     -0.07105     18.08971     15.38283         0.046365     -0.048174      0.008782
     -0.07011      4.76395     13.95493         0.047477      0.014599      0.008899
      1.86051     18.09147      0.28095         0.040772     -0.047807      0.007240
      1.86389      4.75967     12.65461         0.030078      0.033368     -0.014604
     -0.05837      6.61105     15.37836         0.011542      0.184982     -0.087057
     -0.05787     16.24064     13.96243         0.034702     -0.159780      0.079794
      1.87288      6.61423      0.29550         0.044757      0.191018      0.012812
      1.87559     16.24314     12.63987         0.033369     -0.162140     -0.062967
      0.00000     14.32804     15.35526        -0.036758     -0.005498      0.073995
      0.00000      8.52765     13.98809        -0.037257     -0.004938     -0.066886
      1.93346     14.32804      0.31642        -0.038546     -0.015204     -0.097281
      1.93346      8.52765     12.62092        -0.033271     -0.002004      0.086684
      3.86693     10.46111      4.41792        -0.017095      0.004878      0.002124
      3.86693     12.39458      3.05075        -0.015695      0.006395     -0.003586
      5.80039     10.46111      5.78509        -0.017239     -0.008776     -0.016317
      5.80039     12.39458      1.68358        -0.017353      0.009324      0.009653
      3.78983     18.08235      4.45110         0.064487     -0.031951      0.017046
      3.78529      4.77707      3.01530         0.098561      0.032430     -0.004172
      5.71946     18.08871      5.76050         0.109494     -0.097547     -0.043393
      5.72027      4.77619      1.71906         0.051079     -0.042280     -0.025871
      3.80572      6.61613      4.44277         0.026963      0.184647     -0.083835
      3.80934     16.23900      3.02566         0.028891     -0.163799      0.079012
      5.73608      6.61098      5.76813         0.075745      0.150031      0.036731
      5.74086     16.24011      1.70163         0.060730     -0.106829     -0.040547
      3.86693     14.32804      4.41792        -0.039203     -0.007586      0.063507
      3.86693      8.52765      3.05075        -0.040361      0.022623     -0.063737
      5.80039     14.32804      5.78509        -0.042854     -0.023866     -0.081983
      5.80039      8.52765      1.68358        -0.042745      0.008792      0.068192
      3.86693     10.46111      9.88659        -0.016853     -0.008811      0.007801
      3.86693     12.39458      8.51942        -0.016147      0.008657     -0.006062
      5.80039     10.46111     11.25376        -0.016521     -0.011266     -0.010303
      5.80039     12.39458      7.15225        -0.016662      0.006474      0.011206
      3.79127     18.09270      9.92264         0.039879     -0.050084      0.004046
      3.79401      4.76419      8.48497         0.037690      0.028511      0.018817
      5.72419     18.09193     11.22291         0.051939     -0.050585     -0.003854
      5.72856      4.76183      7.18917         0.053433      0.040481     -0.004534
      3.80944      6.61065      9.90986         0.029308      0.181916     -0.073980
      3.80712     16.24359      8.50191         0.043631     -0.191201      0.091201
      5.74222      6.60954     11.23499         0.042136      0.171844      0.050580
      5.73989     16.23503      7.18083         0.034784     -0.094264     -0.093295
      3.86693     14.32804      9.88659        -0.043187     -0.013859      0.084661
      3.86693      8.52765      8.51942        -0.038274     -0.004144     -0.047790
      5.80039     14.32804     11.25376        -0.041608     -0.018318     -0.077788
      5.80039      8.52765      7.15225        -0.044923      0.014934      0.085919
      3.86693     10.46111     15.35526        -0.015249     -0.009579      0.016038
      3.86693     12.39458     13.98809        -0.016129      0.008664     -0.009050
      5.80039     10.46111      0.31642        -0.017037      0.002008     -0.015204
      5.80039     12.39458     12.62092        -0.015878      0.006346      0.019691
      3.79418     18.08884     15.38658         0.048560     -0.046228      0.001528
      3.79652      4.76563     13.95243         0.051797      0.028164      0.013864
      5.72888     18.09106      0.27854         0.045157     -0.044645      0.006248
      5.73205      4.76006     12.65443         0.029242      0.029747     -0.009208
      3.80382      6.61115     15.37742         0.044562      0.207349     -0.106628
      3.80765     16.24040     13.96481         0.032745     -0.159928      0.084162
      5.73781      6.61527      0.29092         0.041447      0.163470      0.053971
      5.74047     16.24109     12.64263         0.034427     -0.146569     -0.070238
      3.86693     14.32804     15.35526        -0.042350     -0.016767      0.078174
      3.86693      8.52765     13.98809        -0.045039      0.000265     -0.066147
      5.80039     14.32804      0.31642        -0.035969     -0.022386     -0.101735
      5.80039      8.52765     12.62092        -0.040300     -0.006898      0.088444
      7.06863     24.97620      8.65649        -0.156108     -0.025793      0.156199
     -0.01561      3.20647      3.66251         0.095510     -0.060907      0.019836
      1.91787      3.24455      0.97586         0.319619      0.102290     -0.115108
     -0.02260      3.23763      9.20990         0.134419     -0.157900      0.046905
      1.90541      3.24516      6.44332         0.157046     -0.124732     -0.057702
     -0.02124      3.24322     14.68559         0.029432     -0.268710     -0.003558
      1.91346      3.23751     11.92509         0.113742     -0.158820     -0.021876
      3.84619      3.25862      3.74513         0.019555     -0.296795      0.014980
      5.78008      3.23816      1.01493         0.179526     -0.049841     -0.029939
      3.85256      3.24576      9.21802        -0.029015     -0.334336     -0.018778
      5.78580      3.23616      6.46851         0.120858     -0.169322     -0.023464
      3.85197      3.24870     14.68892        -0.042147     -0.354171     -0.035557
      5.78436      3.23414     11.93172         0.090782     -0.172503     -0.008016
     -0.01432     19.64221      3.78585         0.098140      0.085767     -0.007724
      1.93186     19.60793      6.50607         0.134523      0.107920      0.028467
     -0.02532     19.60823      9.18725         0.069528      0.217121     -0.007883
      1.90557     19.61034     11.96513         0.154752      0.141189      0.039830
     -0.01935     19.60972     14.65079         0.011365      0.280297      0.021236
      1.90625     19.61216      1.01426         0.111818      0.159677      0.025866
      3.84666     19.60044      3.71637        -0.024511      0.308364      0.023931
      5.77879     19.62199      6.46607         0.030105      0.225864     -0.016913
      3.85559     19.60830      9.18535        -0.024125      0.344244      0.030514
      5.77595     19.61472     11.95044         0.102744      0.187628      0.009445
      3.84857     19.60541     14.65019        -0.045619      0.367692      0.039043
      5.78373     19.61548      1.00260         0.085200      0.188083      0.008083
      7.03611      2.62852      3.27612        -0.129150      0.013191      0.163052
      1.24436      2.66067      1.34901        -0.372521     -0.272847     -0.050870
      7.03376      2.63681      8.85480        -0.146761     -0.002101      0.163078
      1.23341      2.64062      6.79907        -0.183487     -0.058824     -0.150748
      7.02859      2.63874     14.34140        -0.045320      0.090932      0.216505
      1.22422      2.64108     12.26484        -0.137356     -0.009354     -0.180652
      3.15700      2.65307      3.41526        -0.061205      0.069093      0.220639
      5.06529      2.66144      1.32895        -0.217052     -0.071204     -0.154831
      3.15974      2.63849      8.89353         0.003530      0.133728      0.247893
      5.08271      2.64662      6.79110        -0.138243     -0.010772     -0.185865
      3.15865      2.64250     14.36133         0.025300      0.153067      0.254192
      5.08507      2.64329     12.26234        -0.115890      0.011792     -0.191381
      7.03016     20.21206      4.16924        -0.148940      0.064865     -0.171590
      1.26442     20.20601      6.13172        -0.201269      0.130767      0.157784
      7.04009     20.21637      9.55088        -0.088761     -0.021131     -0.196901
      1.23893     20.21837     11.60487        -0.178281      0.055496      0.154446
      7.02618     20.21019     14.99436        -0.034628     -0.087491     -0.227664
      1.22586     20.21170      0.66219        -0.138889      0.009957      0.177821
      3.15528     20.20236      4.05220        -0.013720     -0.096712     -0.251221
      5.05354     20.19372      6.15495        -0.081393     -0.025835      0.219907
      3.15802     20.21575      9.49886         0.000489     -0.131016     -0.252976
      5.07914     20.20665     11.61701        -0.124212     -0.002102      0.189393
      3.15484     20.21129     14.97767         0.028232     -0.158032     -0.257032
      5.08597     20.20894      0.67248        -0.100913     -0.023871      0.201488
      6.38242     27.07029     10.52763         0.053707     -0.049752      0.025552
      5.75095     26.16036     11.91004        -0.034851     -0.064060     -0.026134
      7.51007     26.22945     11.62304         0.042323     -0.044484      0.050753
      7.31492     23.47951     11.53248         0.053260      0.039656      0.048356
      5.58192     23.77723     11.83120         0.023787      0.070511     -0.063100
      6.08363     22.88402     10.38564         0.074758      0.078567      0.048800
      6.16439     27.19586      7.09707         0.024631     -0.223733     -0.271431
      6.87567     26.41373      5.65688         0.194015     -0.038315     -0.224694
      5.11129     26.41695      5.89877        -0.164060     -0.056194     -0.075379
      4.94372     23.98193      5.82419        -0.158413      0.086996     -0.064906
      6.69193     23.74817      5.58254         0.185742      0.034144     -0.205021
      5.86691     22.99217      6.97708         0.060902      0.274126     -0.284547
      0.16852     26.20439      8.63457         0.212729      0.116732     -0.005045
      0.00035     23.65137      8.55771         0.192082     -0.127036     -0.011924
      6.40193     24.97031     10.27390         0.055408      0.038112      0.029150
      6.16303     25.08005      7.18359        -0.173901      0.074882     -0.708042
      6.52497     26.15436     11.12276        -0.130256      0.080174     -0.224998
      6.35461     23.73045     11.04065        -0.225097     -0.166210     -0.181716
      6.08005     26.32792      6.40837        -0.061255      0.107846      1.007040
      5.91058     23.90393      6.33970        -0.064895     -0.256801      0.984281
 -----------------------------------------------------------------------------------
    total drift:                               -0.041853      0.212322      0.084933


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -895.5121749122 eV

  energy  without entropy=     -895.5268635842  energy(sigma->0) =     -895.51707114
 
 d Force = 0.1563594E+00[ 0.123E+00, 0.190E+00]  d Energy = 0.1562930E+00 0.664E-04
 d Force =-0.7768635E+02[-0.777E+02,-0.777E+02]  d Ewald  =-0.7768600E+02-0.345E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.156293  1 .order   -0.156359   -0.189674   -0.123045
  (g-gl).g = 0.783E+00      g.g   = 0.877E+00  gl.gl    = 0.684E+00
 g(Force)  = 0.877E+00   g(Stress)= 0.000E+00 ortho     = 0.797E-01
 gamma     =   1.14557
 trial     =   0.19599
 opt step  =   0.55792  (harmonic =   0.55792) maximal distance =0.06130228
 next E    =  -895.625857   (d E  =  -0.26997)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.6340793E-01  (-0.5136479E+01)
 number of electron     596.0000459 magnetization 
 augmentation part       -4.7993015 magnetization 

  free energy =  -0.895448758911E+03  energy without entropy=  -0.895462781979E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1785735E+00  (-0.1966930E+00)
 number of electron     596.0000459 magnetization 
 augmentation part       -4.8438167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8861
  0.8861

  free energy =  -0.895627332447E+03  energy without entropy=  -0.895641349062E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.5259903E-02  (-0.4381729E-02)
 number of electron     596.0000459 magnetization 
 augmentation part       -4.8438525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4405
  1.0563  1.8246

  free energy =  -0.895622072545E+03  energy without entropy=  -0.895636107887E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.9850182E-03  (-0.2829343E-02)
 number of electron     596.0000458 magnetization 
 augmentation part       -4.8628650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4075
  2.2156  1.0034  1.0034

  free energy =  -0.895623057563E+03  energy without entropy=  -0.895637136625E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.9457647E-03  (-0.9152461E-03)
 number of electron     596.0000459 magnetization 
 augmentation part       -4.8541469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3150
  2.3539  1.0423  1.0423  0.8213

  free energy =  -0.895624003327E+03  energy without entropy=  -0.895638072074E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8172885E-04  (-0.8711581E-04)
 number of electron     596.0000459 magnetization 
 augmentation part       -4.8487483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3135
  2.3913  0.9731  0.9731  1.1150  1.1150

  free energy =  -0.895624085056E+03  energy without entropy=  -0.895638147477E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3744640E-04  (-0.1861097E-04)
 number of electron     596.0000459 magnetization 
 augmentation part       -4.8499221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3750
  2.5569  1.4029  1.4029  0.8218  1.0326  1.0326

  free energy =  -0.895624122503E+03  energy without entropy=  -0.895638184036E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.5871862E-04  (-0.1011303E-04)
 number of electron     596.0000459 magnetization 
 augmentation part       -4.8505562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3439
  2.6078  1.7362  1.1164  1.0065  1.0065  0.9671  0.9671

  free energy =  -0.895624181221E+03  energy without entropy=  -0.895638242681E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.3125412E-04  (-0.2789920E-05)
 number of electron     596.0000459 magnetization 
 augmentation part       -4.8504159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3409
  2.6610  1.8961  1.1342  1.1342  0.9615  0.9117  1.0142  1.0142

  free energy =  -0.895624212475E+03  energy without entropy=  -0.895638273633E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.2410606E-04  (-0.1071339E-05)
 number of electron     596.0000459 magnetization 
 augmentation part       -4.8503641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3219
  2.6613  1.9124  1.2181  1.2181  0.8706  0.9875  0.9875  1.0207  1.0207

  free energy =  -0.895624236582E+03  energy without entropy=  -0.895638297755E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.1830426E-04  (-0.3365080E-06)
 number of electron     596.0000459 magnetization 
 augmentation part       -4.8502777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4160
  2.7706  2.4599  1.4807  1.4807  1.0153  1.0153  0.9100  0.9100  1.0586  1.0586

  free energy =  -0.895624254886E+03  energy without entropy=  -0.895638316019E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2199517E-04  (-0.3295080E-06)
 number of electron     596.0000459 magnetization 
 augmentation part       -4.8501276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4574
  3.2219  2.5123  1.5125  1.5125  1.0057  1.0057  1.1545  1.1545  1.1148  0.9773
  0.8592

  free energy =  -0.895624276881E+03  energy without entropy=  -0.895638337915E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.1145615E-04  (-0.2430421E-06)
 number of electron     596.0000459 magnetization 
 augmentation part       -4.8501334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4185
  3.3174  2.4952  1.7555  1.1382  1.1382  1.0358  1.0358  1.1878  1.1878  0.9883
  0.8711  0.8711

  free energy =  -0.895624288337E+03  energy without entropy=  -0.895638349593E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.3342509E-05  (-0.6849888E-07)
 number of electron     596.0000459 magnetization 
 augmentation part       -4.8501334 magnetization 

  free energy =  -0.895624291680E+03  energy without entropy=  -0.895638352995E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.2189       2 -87.2188       3 -87.2153       4 -87.2156       5 -87.2911
       6 -87.3025       7 -87.2768       8 -87.2689       9 -87.1032      10 -87.0980
      11 -87.0766      12 -87.0803      13 -87.2186      14 -87.2225      15 -87.2132
      16 -87.2145      17 -87.2114      18 -87.2119      19 -87.2117      20 -87.2140
      21 -87.2838      22 -87.2854      23 -87.2850      24 -87.2857      25 -87.0825
      26 -87.0786      27 -87.0786      28 -87.0757      29 -87.2049      30 -87.2119
      31 -87.2040      32 -87.2091      33 -87.2121      34 -87.2112      35 -87.2148
      36 -87.2111      37 -87.2837      38 -87.2862      39 -87.2857      40 -87.2863
      41 -87.0791      42 -87.0787      43 -87.0722      44 -87.0787      45 -87.2105
      46 -87.2077      47 -87.2100      48 -87.2071      49 -87.2120      50 -87.2124
      51 -87.2154      52 -87.2150      53 -87.2749      54 -87.2659      55 -87.2823
      56 -87.2651      57 -87.0731      58 -87.0784      59 -87.0809      60 -87.0829
      61 -87.2089      62 -87.2090      63 -87.2134      64 -87.2124      65 -87.2108
      66 -87.2117      67 -87.2122      68 -87.2134      69 -87.2888      70 -87.2825
      71 -87.2862      72 -87.2818      73 -87.0806      74 -87.0730      75 -87.0803
      76 -87.0772      77 -87.2016      78 -87.2098      79 -87.2063      80 -87.2115
      81 -87.2113      82 -87.2111      83 -87.2130      84 -87.2115      85 -87.2811
      86 -87.2847      87 -87.2848      88 -87.2881      89 -87.0735      90 -87.0768
      91 -87.0701      92 -87.0780      93 -87.2093      94 -87.2036      95 -87.2117
      96 -87.2100      97 -87.3542      98 -74.3045      99 -74.3639     100 -74.3380
     101 -74.3532     102 -74.3275     103 -74.3421     104 -74.3308     105 -74.3361
     106 -74.3316     107 -74.3472     108 -74.3275     109 -74.3419     110 -74.3252
     111 -74.3536     112 -74.3308     113 -74.3410     114 -74.3262     115 -74.3356
     116 -74.3165     117 -74.3580     118 -74.3401     119 -74.3408     120 -74.3231
     121 -74.3261     122 -38.9206     123 -38.3825     124 -38.5262     125 -38.5494
     126 -38.5556     127 -38.5577     128 -38.5653     129 -38.4743     130 -38.5898
     131 -38.5509     132 -38.5839     133 -38.5594     134 -38.5424     135 -38.5976
     136 -38.5565     137 -38.5531     138 -38.5600     139 -38.5601     140 -38.5736
     141 -38.5640     142 -38.5954     143 -38.5520     144 -38.5894     145 -38.5570
     146 -35.9355     147 -35.8472     148 -35.6551     149 -35.6519     150 -35.8424
     151 -35.9837     152 -36.0329     153 -35.7192     154 -35.7917     155 -35.7883
     156 -35.7016     157 -35.9843     158 -34.7212     159 -34.6862     160 -66.9646
     161 -66.9903     162 -53.1008     163 -53.1360     164 -53.1280     165 -53.1221
 
 
 
 E-fermi :   2.0360     XC(G=0):  -6.8263     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8222      2.00000
      2     -18.8066      2.00000
      3     -18.7763      2.00000
      4     -18.7673      2.00000
      5     -18.7558      2.00000
      6     -18.7532      2.00000
      7     -18.6689      2.00000
      8     -18.6591      2.00000
      9     -18.6335      2.00000
     10     -18.6303      2.00000
     11     -18.6281      2.00000
     12     -18.6276      2.00000
     13     -18.6208      2.00000
     14     -18.6201      2.00000
     15     -18.6200      2.00000
     16     -18.6193      2.00000
     17     -18.6190      2.00000
     18     -18.5952      2.00000
     19     -18.5691      2.00000
     20     -18.5654      2.00000
     21     -18.5654      2.00000
     22     -18.5564      2.00000
     23     -18.5228      2.00000
     24     -18.5176      2.00000
     25     -16.3038      2.00000
     26     -16.0910      2.00000
     27     -11.4977      2.00000
     28     -11.4476      2.00000
     29      -9.8517      2.00000
     30      -9.6881      2.00000
     31      -9.5647      2.00000
     32      -9.3849      2.00000
     33      -9.3834      2.00000
     34      -9.1247      2.00000
     35      -9.1219      2.00000
     36      -9.0918      2.00000
     37      -9.0440      2.00000
     38      -8.6645      2.00000
     39      -8.6621      2.00000
     40      -8.3858      2.00000
     41      -8.1658      2.00000
     42      -8.1616      2.00000
     43      -8.0077      2.00000
     44      -8.0070      2.00000
     45      -7.9321      2.00000
     46      -7.9285      2.00000
     47      -7.9020      2.00000
     48      -7.9015      2.00000
     49      -7.7425      2.00000
     50      -7.7371      2.00000
     51      -7.7342      2.00000
     52      -7.7322      2.00000
     53      -7.7293      2.00000
     54      -7.7287      2.00000
     55      -7.7060      2.00000
     56      -7.6544      2.00000
     57      -7.6515      2.00000
     58      -7.6467      2.00000
     59      -7.6432      2.00000
     60      -7.6140      2.00000
     61      -7.6075      2.00000
     62      -7.6053      2.00000
     63      -7.6009      2.00000
     64      -7.3944      2.00000
     65      -7.3852      2.00000
     66      -7.2961      2.00000
     67      -7.2906      2.00000
     68      -7.2884      2.00000
     69      -7.2799      2.00000
     70      -7.0601      2.00000
     71      -7.0349      2.00000
     72      -6.9360      2.00000
     73      -6.9289      2.00000
     74      -6.8485      2.00000
     75      -6.8464      2.00000
     76      -6.8448      2.00000
     77      -6.8390      2.00000
     78      -6.7666      2.00000
     79      -6.7597      2.00000
     80      -6.6401      2.00000
     81      -6.6299      2.00000
     82      -6.6023      2.00000
     83      -6.5905      2.00000
     84      -6.3976      2.00000
     85      -6.3374      2.00000
     86      -6.3344      2.00000
     87      -6.2489      2.00000
     88      -6.2481      2.00000
     89      -6.2472      2.00000
     90      -6.2444      2.00000
     91      -5.9768      2.00000
     92      -5.6983      2.00000
     93      -5.6130      2.00000
     94      -5.5954      2.00000
     95      -5.5868      2.00000
     96      -5.5739      2.00000
     97      -5.5712      2.00000
     98      -5.5252      2.00000
     99      -5.5226      2.00000
    100      -5.5218      2.00000
    101      -5.5198      2.00000
    102      -5.5102      2.00000
    103      -5.5034      2.00000
    104      -5.2448      2.00000
    105      -5.2403      2.00000
    106      -5.2335      2.00000
    107      -5.2143      2.00000
    108      -5.0202      2.00000
    109      -4.9252      2.00000
    110      -4.9139      2.00000
    111      -4.9103      2.00000
    112      -4.9080      2.00000
    113      -4.9062      2.00000
    114      -4.8588      2.00000
    115      -4.7994      2.00000
    116      -4.7885      2.00000
    117      -4.7056      2.00000
    118      -4.7052      2.00000
    119      -4.7032      2.00000
    120      -4.7027      2.00000
    121      -4.5918      2.00000
    122      -4.5897      2.00000
    123      -4.5865      2.00000
    124      -4.5809      2.00000
    125      -4.5289      2.00000
    126      -4.5275      2.00000
    127      -4.5214      2.00000
    128      -4.5176      2.00000
    129      -4.4970      2.00000
    130      -4.4714      2.00000
    131      -4.4707      2.00000
    132      -4.4198      2.00000
    133      -4.4195      2.00000
    134      -4.3060      2.00000
    135      -4.2924      2.00000
    136      -4.1073      2.00000
    137      -3.9965      2.00000
    138      -3.9900      2.00000
    139      -3.8606      2.00000
    140      -3.8598      2.00000
    141      -3.6808      2.00000
    142      -3.6797      2.00000
    143      -3.6018      2.00000
    144      -3.5992      2.00000
    145      -3.5960      2.00000
    146      -3.4947      2.00000
    147      -3.4538      2.00000
    148      -3.3592      2.00000
    149      -3.3543      2.00000
    150      -3.0542      2.00000
    151      -3.0467      2.00000
    152      -3.0325      2.00000
    153      -3.0294      2.00000
    154      -2.9984      2.00000
    155      -2.9943      2.00000
    156      -2.9220      2.00000
    157      -2.7739      2.00000
    158      -2.7719      2.00000
    159      -2.6800      2.00000
    160      -2.5943      2.00000
    161      -2.5926      2.00000
    162      -2.5874      2.00000
    163      -2.5836      2.00000
    164      -2.5508      2.00000
    165      -2.5466      2.00000
    166      -2.5415      2.00000
    167      -2.5383      2.00000
    168      -2.4096      2.00000
    169      -2.3317      2.00000
    170      -2.3276      2.00000
    171      -2.3218      2.00000
    172      -2.3036      2.00000
    173      -2.2974      2.00000
    174      -2.2279      2.00000
    175      -2.2220      2.00000
    176      -2.2124      2.00000
    177      -2.2079      2.00000
    178      -2.1971      2.00000
    179      -2.0961      2.00000
    180      -2.0201      2.00000
    181      -2.0159      2.00000
    182      -2.0046      2.00000
    183      -1.9958      2.00000
    184      -1.9900      2.00000
    185      -1.9812      2.00000
    186      -1.9663      2.00000
    187      -1.9271      2.00000
    188      -1.9206      2.00000
    189      -1.9203      2.00000
    190      -1.9126      2.00000
    191      -1.8994      2.00000
    192      -1.8949      2.00000
    193      -1.8893      2.00000
    194      -1.8710      2.00000
    195      -1.8676      2.00000
    196      -1.8566      2.00000
    197      -1.8508      2.00000
    198      -1.8451      2.00000
    199      -1.8378      2.00000
    200      -1.8161      2.00000
    201      -1.7794      2.00000
    202      -1.6709      2.00000
    203      -1.6688      2.00000
    204      -1.6046      2.00000
    205      -1.6005      2.00000
    206      -1.4920      2.00000
    207      -1.4897      2.00000
    208      -1.4867      2.00000
    209      -1.4845      2.00000
    210      -1.4761      2.00000
    211      -1.4730      2.00000
    212      -1.4238      2.00000
    213      -1.4223      2.00000
    214      -1.4207      2.00000
    215      -1.4195      2.00000
    216      -1.4182      2.00000
    217      -1.3881      2.00000
    218      -1.3835      2.00000
    219      -1.3630      2.00000
    220      -1.2683      2.00000
    221      -1.0605      2.00000
    222      -1.0572      2.00000
    223      -0.8505      2.00000
    224      -0.8497      2.00000
    225      -0.8295      2.00000
    226      -0.8289      2.00000
    227      -0.8128      2.00000
    228      -0.7734      2.00000
    229      -0.7185      2.00000
    230      -0.7179      2.00000
    231      -0.7145      2.00000
    232      -0.7133      2.00000
    233      -0.6718      2.00000
    234      -0.6716      2.00000
    235      -0.5600      2.00000
    236      -0.5593      2.00000
    237      -0.5491      2.00000
    238      -0.4485      2.00000
    239      -0.4446      2.00000
    240      -0.4203      2.00000
    241      -0.4194      2.00000
    242      -0.4187      2.00000
    243      -0.4158      2.00000
    244      -0.3984      2.00000
    245      -0.3976      2.00000
    246      -0.3819      2.00000
    247      -0.1548      2.00000
    248      -0.1527      2.00000
    249      -0.0431      2.00000
    250      -0.0202      2.00000
    251      -0.0151      2.00000
    252       0.0070      2.00000
    253       0.0083      2.00000
    254       0.0097      2.00000
    255       0.0111      2.00000
    256       0.0277      2.00000
    257       0.0285      2.00000
    258       0.0817      2.00000
    259       0.0822      2.00000
    260       0.1635      2.00000
    261       0.2400      2.00000
    262       0.2424      2.00000
    263       0.2429      2.00000
    264       0.2438      2.00000
    265       0.2504      2.00000
    266       0.2516      2.00000
    267       0.3327      2.00000
    268       0.3361      2.00000
    269       0.5376      2.00000
    270       0.5402      2.00000
    271       0.5430      2.00000
    272       0.5438      2.00000
    273       0.5611      2.00000
    274       0.6466      2.00000
    275       0.6472      2.00000
    276       0.6984      2.00000
    277       0.7003      2.00000
    278       0.7721      2.00000
    279       0.7724      2.00000
    280       0.8246      2.00000
    281       0.8250      2.00000
    282       0.8431      2.00000
    283       0.8762      2.00000
    284       0.9709      2.00000
    285       1.0374      2.00000
    286       1.0389      2.00000
    287       1.0722      2.00000
    288       1.1288      2.00000
    289       1.1308      2.00000
    290       1.1612      2.00000
    291       1.2733      2.00000
    292       1.2754      2.00000
    293       1.2804      2.00000
    294       1.2848      2.00000
    295       1.5331      2.00217
    296       1.6020      2.00888
    297       1.8384      2.04771
    298       1.8896      1.94127
    299       2.6967     -0.00003
    300       2.8302     -0.00000
    301       2.8338     -0.00000
    302       2.9225     -0.00000
    303       2.9250     -0.00000
    304       2.9307     -0.00000
    305       2.9631     -0.00000
    306       3.0230     -0.00000
    307       3.0278     -0.00000
    308       3.2509     -0.00000
    309       3.2540     -0.00000
    310       3.3883     -0.00000
    311       3.5167     -0.00000
    312       3.5665     -0.00000
    313       3.5700     -0.00000
    314       3.5968     -0.00000
    315       3.5984     -0.00000
    316       3.7677     -0.00000
    317       3.7686     -0.00000
    318       3.7939     -0.00000
    319       3.7964     -0.00000
    320       3.8372     -0.00000
    321       3.8397     -0.00000
    322       3.8619     -0.00000
    323       3.8629     -0.00000
    324       3.8687     -0.00000
    325       3.8695     -0.00000
    326       3.9206     -0.00000
    327       3.9239     -0.00000
    328       3.9343     -0.00000
    329       3.9467     -0.00000
    330       3.9495     -0.00000
    331       3.9508     -0.00000
    332       3.9509     -0.00000
    333       4.0168     -0.00000
    334       4.0197     -0.00000
    335       4.1388     -0.00000
    336       4.1399     -0.00000
    337       4.1731     -0.00000
    338       4.1791     -0.00000
    339       4.1822     -0.00000
    340       4.1869     -0.00000
    341       4.2360     -0.00000
    342       4.2370     -0.00000
    343       4.2463     -0.00000
    344       4.4063     -0.00000
    345       4.4119     -0.00000
    346       4.4680     -0.00000
    347       4.5337     -0.00000
    348       4.5570     -0.00000
    349       4.5756     -0.00000
    350       4.5763     -0.00000
    351       4.5808     -0.00000
    352       4.5835     -0.00000
    353       4.6548     -0.00000
    354       4.6558     -0.00000
    355       4.7781     -0.00000
    356       4.7846     -0.00000
    357       4.7905     -0.00000
    358       4.7926     -0.00000
    359       4.8767     -0.00000
    360       4.8773     -0.00000
    361       4.8844     -0.00000
    362       4.8867     -0.00000
    363       4.9286     -0.00000
    364       4.9394     -0.00000
    365       4.9638     -0.00000
    366       5.0484     -0.00000
    367       5.0546     -0.00000
    368       5.1108     -0.00000
    369       5.1558     -0.00000
    370       5.2209     -0.00000
    371       5.2765     -0.00000
    372       5.2782     -0.00000
    373       5.2821     -0.00000
    374       5.2860     -0.00000
    375       5.3048     -0.00000
    376       5.3874     -0.00000
    377       5.3944     -0.00000
    378       5.4365     -0.00000
    379       5.4599     -0.00000
    380       5.5024     -0.00000
    381       5.5113     -0.00000
    382       5.5310     -0.00000
    383       5.5314     -0.00000
    384       5.5484     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7951      2.00000
      2     -18.7559      2.00000
      3     -18.7459      2.00000
      4     -18.7393      2.00000
      5     -18.7261      2.00000
      6     -18.7218      2.00000
      7     -18.7177      2.00000
      8     -18.7117      2.00000
      9     -18.7093      2.00000
     10     -18.7087      2.00000
     11     -18.7059      2.00000
     12     -18.7041      2.00000
     13     -18.5854      2.00000
     14     -18.5803      2.00000
     15     -18.5797      2.00000
     16     -18.5777      2.00000
     17     -18.5748      2.00000
     18     -18.5711      2.00000
     19     -18.5693      2.00000
     20     -18.5645      2.00000
     21     -18.5491      2.00000
     22     -18.5436      2.00000
     23     -18.5429      2.00000
     24     -18.5369      2.00000
     25     -16.3038      2.00000
     26     -16.0910      2.00000
     27     -11.4976      2.00000
     28     -11.4476      2.00000
     29      -9.6881      2.00000
     30      -9.3283      2.00000
     31      -9.3259      2.00000
     32      -9.0919      2.00000
     33      -9.0579      2.00000
     34      -9.0525      2.00000
     35      -8.8890      2.00000
     36      -8.8878      2.00000
     37      -8.8867      2.00000
     38      -8.8848      2.00000
     39      -8.6497      2.00000
     40      -8.6477      2.00000
     41      -8.6450      2.00000
     42      -8.6409      2.00000
     43      -8.5634      2.00000
     44      -8.5599      2.00000
     45      -8.2240      2.00000
     46      -8.2219      2.00000
     47      -8.2195      2.00000
     48      -8.2170      2.00000
     49      -7.9524      2.00000
     50      -7.9476      2.00000
     51      -7.7993      2.00000
     52      -7.7964      2.00000
     53      -7.7912      2.00000
     54      -7.7866      2.00000
     55      -7.6164      2.00000
     56      -7.6150      2.00000
     57      -7.6138      2.00000
     58      -7.6117      2.00000
     59      -7.5986      2.00000
     60      -7.5957      2.00000
     61      -7.5921      2.00000
     62      -7.5873      2.00000
     63      -7.3190      2.00000
     64      -7.3106      2.00000
     65      -7.2614      2.00000
     66      -7.2600      2.00000
     67      -7.2583      2.00000
     68      -7.2562      2.00000
     69      -7.2153      2.00000
     70      -7.2140      2.00000
     71      -7.2113      2.00000
     72      -7.2110      2.00000
     73      -7.0583      2.00000
     74      -6.9125      2.00000
     75      -6.9076      2.00000
     76      -6.9007      2.00000
     77      -6.8882      2.00000
     78      -6.6671      2.00000
     79      -6.6620      2.00000
     80      -6.6565      2.00000
     81      -6.6452      2.00000
     82      -6.6420      2.00000
     83      -6.6296      2.00000
     84      -6.5914      2.00000
     85      -6.5880      2.00000
     86      -6.5778      2.00000
     87      -6.5631      2.00000
     88      -6.1027      2.00000
     89      -6.1008      2.00000
     90      -5.9413      2.00000
     91      -5.9374      2.00000
     92      -5.6391      2.00000
     93      -5.6343      2.00000
     94      -5.6080      2.00000
     95      -5.5429      2.00000
     96      -5.5402      2.00000
     97      -5.5282      2.00000
     98      -5.5253      2.00000
     99      -5.4433      2.00000
    100      -5.4403      2.00000
    101      -5.4300      2.00000
    102      -5.4295      2.00000
    103      -5.4265      2.00000
    104      -5.4238      2.00000
    105      -5.2152      2.00000
    106      -5.0633      2.00000
    107      -5.0589      2.00000
    108      -5.0429      2.00000
    109      -5.0337      2.00000
    110      -5.0196      2.00000
    111      -4.9274      2.00000
    112      -4.9248      2.00000
    113      -4.9230      2.00000
    114      -4.8595      2.00000
    115      -4.4886      2.00000
    116      -4.4875      2.00000
    117      -4.4860      2.00000
    118      -4.4855      2.00000
    119      -4.4694      2.00000
    120      -4.4662      2.00000
    121      -4.4553      2.00000
    122      -4.4544      2.00000
    123      -4.1486      2.00000
    124      -4.1481      2.00000
    125      -4.1478      2.00000
    126      -4.1465      2.00000
    127      -4.1375      2.00000
    128      -4.1334      2.00000
    129      -4.1301      2.00000
    130      -4.1283      2.00000
    131      -4.1058      2.00000
    132      -4.0799      2.00000
    133      -4.0708      2.00000
    134      -3.7505      2.00000
    135      -3.7387      2.00000
    136      -3.7307      2.00000
    137      -3.7231      2.00000
    138      -3.5083      2.00000
    139      -3.5003      2.00000
    140      -3.4979      2.00000
    141      -3.4919      2.00000
    142      -3.4890      2.00000
    143      -3.4786      2.00000
    144      -3.4675      2.00000
    145      -3.4544      2.00000
    146      -3.1393      2.00000
    147      -3.1380      2.00000
    148      -3.1371      2.00000
    149      -3.1353      2.00000
    150      -3.1101      2.00000
    151      -3.1040      2.00000
    152      -3.0324      2.00000
    153      -2.9225      2.00000
    154      -2.7737      2.00000
    155      -2.7631      2.00000
    156      -2.7323      2.00000
    157      -2.7212      2.00000
    158      -2.6715      2.00000
    159      -2.6710      2.00000
    160      -2.6649      2.00000
    161      -2.6644      2.00000
    162      -2.5666      2.00000
    163      -2.5657      2.00000
    164      -2.5641      2.00000
    165      -2.5635      2.00000
    166      -2.5548      2.00000
    167      -2.5533      2.00000
    168      -2.5478      2.00000
    169      -2.5470      2.00000
    170      -2.4102      2.00000
    171      -2.3626      2.00000
    172      -2.3616      2.00000
    173      -2.3296      2.00000
    174      -2.2198      2.00000
    175      -2.2175      2.00000
    176      -2.1324      2.00000
    177      -2.1172      2.00000
    178      -2.1028      2.00000
    179      -2.0957      2.00000
    180      -2.0872      2.00000
    181      -2.0596      2.00000
    182      -2.0568      2.00000
    183      -2.0474      2.00000
    184      -2.0427      2.00000
    185      -2.0223      2.00000
    186      -2.0189      2.00000
    187      -2.0039      2.00000
    188      -1.9958      2.00000
    189      -1.9870      2.00000
    190      -1.9719      2.00000
    191      -1.9506      2.00000
    192      -1.9466      2.00000
    193      -1.9355      2.00000
    194      -1.9266      2.00000
    195      -1.8358      2.00000
    196      -1.8328      2.00000
    197      -1.8101      2.00000
    198      -1.8080      2.00000
    199      -1.7819      2.00000
    200      -1.7439      2.00000
    201      -1.7219      2.00000
    202      -1.7210      2.00000
    203      -1.7181      2.00000
    204      -1.7177      2.00000
    205      -1.6493      2.00000
    206      -1.6335      2.00000
    207      -1.6298      2.00000
    208      -1.6251      2.00000
    209      -1.6236      2.00000
    210      -1.6226      2.00000
    211      -1.6124      2.00000
    212      -1.6113      2.00000
    213      -1.5932      2.00000
    214      -1.5906      2.00000
    215      -1.5725      2.00000
    216      -1.5706      2.00000
    217      -1.4568      2.00000
    218      -1.4548      2.00000
    219      -1.4474      2.00000
    220      -1.4452      2.00000
    221      -1.4433      2.00000
    222      -1.4421      2.00000
    223      -1.2938      2.00000
    224      -1.2932      2.00000
    225      -1.2460      2.00000
    226      -1.2430      2.00000
    227      -1.1949      2.00000
    228      -1.1922      2.00000
    229      -1.1918      2.00000
    230      -1.1911      2.00000
    231      -0.9886      2.00000
    232      -0.9876      2.00000
    233      -0.9852      2.00000
    234      -0.9848      2.00000
    235      -0.9317      2.00000
    236      -0.9277      2.00000
    237      -0.7825      2.00000
    238      -0.7808      2.00000
    239      -0.6475      2.00000
    240      -0.6459      2.00000
    241      -0.6391      2.00000
    242      -0.6383      2.00000
    243      -0.5879      2.00000
    244      -0.5853      2.00000
    245      -0.5818      2.00000
    246      -0.5810      2.00000
    247      -0.5443      2.00000
    248      -0.5400      2.00000
    249      -0.5210      2.00000
    250      -0.5180      2.00000
    251      -0.4127      2.00000
    252      -0.4038      2.00000
    253      -0.1654      2.00000
    254      -0.1653      2.00000
    255      -0.1646      2.00000
    256      -0.1636      2.00000
    257      -0.0896      2.00000
    258      -0.0895      2.00000
    259      -0.0876      2.00000
    260      -0.0858      2.00000
    261      -0.0083      2.00000
    262      -0.0071      2.00000
    263      -0.0040      2.00000
    264      -0.0020      2.00000
    265      -0.0012      2.00000
    266       0.0130      2.00000
    267       0.1147      2.00000
    268       0.1186      2.00000
    269       0.2875      2.00000
    270       0.2879      2.00000
    271       0.2986      2.00000
    272       0.2989      2.00000
    273       0.3921      2.00000
    274       0.4034      2.00000
    275       0.4090      2.00000
    276       0.4184      2.00000
    277       0.4376      2.00000
    278       0.4466      2.00000
    279       0.4835      2.00000
    280       0.4858      2.00000
    281       0.4944      2.00000
    282       0.4989      2.00000
    283       0.7034      2.00000
    284       0.7045      2.00000
    285       0.7154      2.00000
    286       0.7174      2.00000
    287       0.8766      2.00000
    288       0.9700      2.00000
    289       1.0347      2.00000
    290       1.0360      2.00000
    291       1.0383      2.00000
    292       1.0390      2.00000
    293       1.0583      2.00000
    294       1.0629      2.00000
    295       1.0863      2.00000
    296       1.0876      2.00000
    297       1.0963      2.00000
    298       1.0969      2.00000
    299       2.9856     -0.00000
    300       2.9898     -0.00000
    301       3.2212     -0.00000
    302       3.2228     -0.00000
    303       3.6028     -0.00000
    304       3.6110     -0.00000
    305       3.6332     -0.00000
    306       3.6399     -0.00000
    307       3.7245     -0.00000
    308       3.7281     -0.00000
    309       3.7295     -0.00000
    310       3.7308     -0.00000
    311       3.8699     -0.00000
    312       3.8702     -0.00000
    313       3.8708     -0.00000
    314       3.8720     -0.00000
    315       4.0760     -0.00000
    316       4.0854     -0.00000
    317       4.0860     -0.00000
    318       4.0873     -0.00000
    319       4.1027     -0.00000
    320       4.1059     -0.00000
    321       4.1217     -0.00000
    322       4.1252     -0.00000
    323       4.1278     -0.00000
    324       4.1299     -0.00000
    325       4.3266     -0.00000
    326       4.3287     -0.00000
    327       4.3301     -0.00000
    328       4.3348     -0.00000
    329       4.5968     -0.00000
    330       4.5976     -0.00000
    331       4.5997     -0.00000
    332       4.6021     -0.00000
    333       4.6459     -0.00000
    334       4.6482     -0.00000
    335       4.7012     -0.00000
    336       4.7018     -0.00000
    337       4.7659     -0.00000
    338       4.7856     -0.00000
    339       4.8471     -0.00000
    340       4.8630     -0.00000
    341       4.9121     -0.00000
    342       4.9162     -0.00000
    343       4.9187     -0.00000
    344       4.9207     -0.00000
    345       4.9631     -0.00000
    346       4.9655     -0.00000
    347       4.9708     -0.00000
    348       4.9733     -0.00000
    349       5.1076     -0.00000
    350       5.1159     -0.00000
    351       5.1456     -0.00000
    352       5.2687     -0.00000
    353       5.2723     -0.00000
    354       5.2763     -0.00000
    355       5.2788     -0.00000
    356       5.2864     -0.00000
    357       5.2886     -0.00000
    358       5.2909     -0.00000
    359       5.2937     -0.00000
    360       5.3417     -0.00000
    361       5.4113     -0.00000
    362       5.4182     -0.00000
    363       5.4537     -0.00000
    364       5.4604     -0.00000
    365       5.4622     -0.00000
    366       5.4640     -0.00000
    367       5.4677     -0.00000
    368       5.5007     -0.00000
    369       5.5097     -0.00000
    370       5.5284     -0.00000
    371       5.5289     -0.00000
    372       5.5550     -0.00000
    373       5.5631     -0.00000
    374       5.5689     -0.00000
    375       5.5711     -0.00000
    376       5.5736     -0.00000
    377       5.6720     -0.00000
    378       5.7320     -0.00000
    379       5.7659     -0.00000
    380       5.7711     -0.00000
    381       5.7719     -0.00000
    382       5.7806     -0.00000
    383       5.7843     -0.00000
    384       5.7875     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.881  26.344  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.344  36.764  -0.000   0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.000   4.248   0.000  -0.000   7.919   0.000  -0.000
  0.000   0.000   0.000   4.248  -0.000   0.000   7.919  -0.000
  0.000   0.000  -0.000  -0.000   4.248  -0.000  -0.000   7.919
 -0.000  -0.000   7.919   0.000  -0.000  14.774   0.000  -0.000
  0.000   0.001   0.000   7.919  -0.000   0.000  14.774  -0.000
  0.000   0.000  -0.000  -0.000   7.919  -0.000  -0.000  14.773
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001  -0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.880   0.002  -0.004   0.001   0.000   0.000  -0.000
  0.001   0.002   2.899  -0.003  -0.000  -0.649   0.000  -0.000
 -0.001  -0.004  -0.003   2.894   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.936  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   21672.53574-30338.92918 21345.39822    64.53089   -11.14537   112.62025
  Hartree 29020.40333-23105.79413 28766.24292    40.87700   -21.81483    76.44394
  E(xc)   -2181.22974 -2175.64885 -2181.42633     0.07742    -0.01011     0.08484
  Local  -58179.65541 46239.11940-57717.78435  -102.74609    35.72254  -185.58157
  n-local  2993.30182  3027.18173  2966.90461     0.99345     0.87773     1.16133
  augment  -397.84632  -406.81357  -381.31117    -0.12886    -0.15854    -0.15438
  Kinetic  6821.43571  6494.21913  6946.15005    -3.68619    -2.61624    -3.94827
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       11.2961482     -4.3144712      6.5249633     -0.0823956      0.8551811      0.6261402
  in kB        5.0105915     -1.9137544      2.8942543     -0.0365479      0.3793296      0.2777347
  external PRESSURE =       1.9970305 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.938E-02 0.273E+02 0.151E+01   0.277E-02 -.272E+02 -.160E+01   -.306E-01 -.545E-01 0.995E-01   0.107E-05 -.140E-04 0.573E-04
   0.128E-02 -.166E+02 0.162E+01   0.115E-01 0.165E+02 -.154E+01   -.306E-01 0.629E-01 -.999E-01   -.128E-06 0.681E-04 0.244E-04
   0.557E-01 0.272E+02 0.155E+01   -.370E-01 -.271E+02 -.145E+01   -.342E-01 -.597E-01 -.117E+00   0.257E-05 -.102E-04 0.598E-04
   0.536E-01 -.169E+02 0.648E+00   -.362E-01 0.168E+02 -.752E+00   -.335E-01 0.595E-01 0.116E+00   0.134E-05 0.841E-04 0.374E-05
   0.399E+00 -.119E+03 0.476E+01   -.977E+00 0.119E+03 -.170E+01   0.641E+00 0.730E+00 -.299E+01   0.226E-04 -.136E-03 -.895E-04
   0.698E-01 0.134E+03 0.124E+02   -.744E+00 -.133E+03 -.157E+02   0.791E+00 -.125E+01 0.332E+01   0.358E-04 -.909E-04 0.901E-04
   0.181E+01 -.116E+03 0.270E+02   -.236E+01 0.115E+03 -.298E+02   0.679E+00 0.867E+00 0.277E+01   0.420E-04 0.113E-03 0.101E-03
   0.195E+01 0.138E+03 -.113E+02   -.244E+01 -.137E+03 0.141E+02   0.537E+00 -.675E+00 -.258E+01   0.259E-04 -.386E-03 -.209E-03
   0.341E+00 0.119E+03 -.687E+00   -.335E+00 -.120E+03 0.114E-02   0.234E-01 0.818E+00 0.697E+00   0.221E-05 -.183E-04 -.474E-04
   0.236E+00 -.112E+03 0.995E+01   -.235E+00 0.112E+03 -.922E+01   0.431E-01 -.832E+00 -.727E+00   -.190E-05 -.158E-04 -.561E-04
   0.716E+00 0.116E+03 0.826E+01   -.719E+00 -.117E+03 -.745E+01   0.239E-01 0.950E+00 -.895E+00   -.972E-05 0.471E-04 -.262E-04
   0.641E+00 -.113E+03 -.213E+01   -.649E+00 0.114E+03 0.131E+01   0.170E-01 -.906E+00 0.900E+00   -.728E-05 -.191E-04 -.371E-04
   -.403E+00 -.597E+02 0.363E+01   0.401E+00 0.597E+02 -.360E+01   -.361E-01 0.107E+00 0.423E-01   -.122E-05 0.652E-04 -.300E-04
   -.369E+00 0.715E+02 0.148E+01   0.364E+00 -.714E+02 -.154E+01   -.366E-01 -.132E+00 -.184E-01   -.583E-05 -.714E-04 0.127E-04
   -.265E+00 -.577E+02 0.366E+01   0.262E+00 0.577E+02 -.365E+01   -.332E-01 0.192E-01 -.108E+00   0.423E-05 0.105E-04 -.326E-04
   -.294E+00 0.714E+02 0.498E+00   0.289E+00 -.713E+02 -.501E+00   -.328E-01 0.106E-02 0.111E+00   0.422E-05 -.747E-04 0.136E-04
   -.219E-02 0.272E+02 -.703E+00   0.154E-01 -.272E+02 0.601E+00   -.316E-01 -.562E-01 0.110E+00   -.928E-07 0.924E-05 -.939E-05
   -.140E-01 -.145E+02 0.347E+00   0.261E-01 0.144E+02 -.237E+00   -.303E-01 0.556E-01 -.116E+00   0.226E-06 -.458E-04 0.168E-04
   0.730E-02 0.272E+02 -.117E+01   0.576E-02 -.272E+02 0.128E+01   -.309E-01 -.567E-01 -.111E+00   -.239E-06 0.802E-05 -.351E-04
   0.253E-01 -.147E+02 0.117E+01   -.121E-01 0.147E+02 -.126E+01   -.305E-01 0.578E-01 0.108E+00   -.238E-06 -.301E-04 0.300E-04
   -.472E+00 -.107E+03 -.196E+02   -.108E+00 0.106E+03 0.224E+02   0.631E+00 0.788E+00 -.281E+01   0.274E-04 0.822E-04 -.208E-04
   0.344E+00 0.123E+03 0.141E+02   -.948E+00 -.122E+03 -.170E+02   0.641E+00 -.833E+00 0.283E+01   0.349E-05 0.141E-03 -.127E-03
   0.286E+00 -.114E+03 0.394E+01   -.893E+00 0.114E+03 -.679E+01   0.673E+00 0.803E+00 0.281E+01   0.131E-04 0.209E-04 -.463E-04
   0.104E+01 0.126E+03 -.953E+01   -.165E+01 -.125E+03 0.124E+02   0.669E+00 -.840E+00 -.278E+01   0.126E-04 -.893E-04 -.124E-03
   0.144E+00 0.114E+03 -.611E+01   -.155E+00 -.115E+03 0.533E+01   0.469E-01 0.992E+00 0.823E+00   -.142E-05 0.145E-03 -.276E-04
   -.835E-01 -.993E+02 0.548E+01   0.588E-01 0.100E+03 -.466E+01   0.685E-01 -.912E+00 -.855E+00   0.342E-05 -.653E-04 0.180E-05
   0.229E+00 0.116E+03 0.145E+01   -.245E+00 -.116E+03 -.643E+00   0.440E-01 0.982E+00 -.894E+00   0.452E-06 0.128E-03 0.509E-04
   0.409E+00 -.100E+03 -.361E+00   -.393E+00 0.101E+03 -.458E+00   0.223E-02 -.102E+01 0.892E+00   0.667E-05 -.434E-04 -.751E-04
   -.449E+00 -.559E+02 -.159E+01   0.449E+00 0.559E+02 0.158E+01   -.361E-01 -.145E-02 0.106E+00   -.672E-06 -.681E-04 0.103E-04
   -.380E+00 0.692E+02 0.302E+00   0.386E+00 -.691E+02 -.315E+00   -.422E-01 -.782E-01 -.507E-01   0.711E-06 0.650E-04 -.181E-05
   -.390E+00 -.570E+02 -.260E+01   0.391E+00 0.569E+02 0.259E+01   -.375E-01 -.127E-01 -.937E-01   -.759E-06 -.445E-04 0.204E-04
   -.305E+00 0.691E+02 0.982E+00   0.294E+00 -.691E+02 -.987E+00   -.301E-01 0.324E-01 0.121E+00   -.287E-05 0.342E-04 0.740E-05
   0.855E-02 0.273E+02 -.102E+01   0.301E-02 -.272E+02 0.910E+00   -.294E-01 -.592E-01 0.129E+00   -.149E-05 -.141E-04 -.476E-04
   -.550E-02 -.162E+02 -.177E+01   0.198E-01 0.161E+02 0.187E+01   -.315E-01 0.591E-01 -.111E+00   -.758E-06 0.323E-04 -.390E-04
   0.235E-01 0.272E+02 -.121E+00   -.114E-01 -.272E+02 0.213E+00   -.307E-01 -.510E-01 -.110E+00   -.817E-07 -.180E-04 -.185E-04
   0.227E-02 -.155E+02 -.205E+01   0.816E-02 0.155E+02 0.194E+01   -.291E-01 0.480E-01 0.126E+00   -.246E-06 -.384E-05 -.382E-04
   0.862E+00 -.131E+03 -.223E+02   -.147E+01 0.130E+03 0.252E+02   0.664E+00 0.931E+00 -.282E+01   -.298E-05 -.488E-03 0.107E-03
   0.905E+00 0.135E+03 0.644E+01   -.152E+01 -.134E+03 -.932E+01   0.684E+00 -.874E+00 0.283E+01   0.720E-05 0.202E-03 0.422E-04
   0.124E+01 -.134E+03 0.113E+02   -.183E+01 0.134E+03 -.142E+02   0.643E+00 0.890E+00 0.285E+01   0.425E-05 -.415E-03 0.585E-04
   0.112E+01 0.132E+03 -.211E+02   -.170E+01 -.131E+03 0.240E+02   0.609E+00 -.911E+00 -.286E+01   0.191E-04 0.533E-04 0.486E-04
   0.507E+00 0.120E+03 -.652E+01   -.508E+00 -.121E+03 0.572E+01   0.144E-01 0.968E+00 0.856E+00   -.134E-04 0.122E-04 0.814E-05
   0.158E+00 -.108E+03 -.199E+01   -.165E+00 0.109E+03 0.281E+01   0.435E-01 -.977E+00 -.877E+00   0.318E-06 -.761E-04 0.111E-03
   0.457E+00 0.120E+03 0.453E+01   -.455E+00 -.121E+03 -.368E+01   0.463E-01 0.109E+01 -.986E+00   0.294E-05 -.218E-04 0.207E-04
   0.759E-01 -.106E+03 -.113E+02   -.976E-01 0.106E+03 0.105E+02   0.551E-01 -.929E+00 0.881E+00   0.779E-07 -.786E-04 0.500E-04
   -.412E+00 -.614E+02 -.246E+01   0.408E+00 0.614E+02 0.245E+01   -.335E-01 0.228E-01 0.110E+00   -.114E-05 0.103E-03 0.241E-04
   -.374E+00 0.710E+02 -.171E+01   0.368E+00 -.709E+02 0.171E+01   -.326E-01 -.226E-01 -.854E-01   -.401E-05 -.206E-04 -.220E-04
   -.290E+00 -.620E+02 -.285E+00   0.287E+00 0.619E+02 0.296E+00   -.370E-01 -.152E-01 -.130E+00   -.197E-05 0.139E-03 0.722E-05
   -.346E+00 0.702E+02 -.215E+01   0.353E+00 -.702E+02 0.218E+01   -.406E-01 -.238E-01 0.885E-01   0.416E-06 0.235E-04 -.170E-04
   -.934E-02 0.271E+02 0.147E+01   0.213E-01 -.271E+02 -.159E+01   -.297E-01 -.407E-01 0.120E+00   -.121E-05 -.193E-04 0.542E-04
   0.186E-02 -.165E+02 0.166E+01   0.117E-01 0.164E+02 -.154E+01   -.298E-01 0.564E-01 -.121E+00   -.362E-06 0.679E-04 0.259E-04
   -.515E-01 0.272E+02 0.156E+01   0.608E-01 -.271E+02 -.145E+01   -.275E-01 -.642E-01 -.119E+00   -.310E-05 -.884E-05 0.575E-04
   -.504E-01 -.169E+02 0.643E+00   0.586E-01 0.168E+02 -.751E+00   -.264E-01 0.680E-01 0.117E+00   -.175E-05 0.843E-04 0.355E-05
   0.244E+01 -.121E+03 0.726E+00   -.306E+01 0.120E+03 0.214E+01   0.688E+00 0.912E+00 -.282E+01   -.655E-05 -.269E-03 0.195E-04
   0.208E+01 0.135E+03 0.192E+02   -.268E+01 -.134E+03 -.221E+02   0.717E+00 -.785E+00 0.278E+01   -.103E-04 0.109E-03 -.573E-04
   0.207E+01 -.112E+03 0.256E+02   -.263E+01 0.111E+03 -.285E+02   0.664E+00 0.867E+00 0.286E+01   -.356E-04 -.314E-03 -.124E-03
   0.217E+01 0.136E+03 -.885E+01   -.273E+01 -.135E+03 0.117E+02   0.575E+00 -.876E+00 -.283E+01   -.223E-04 0.390E-03 0.148E-03
   0.209E+00 0.117E+03 -.115E+01   -.240E+00 -.118E+03 0.287E+00   0.606E-01 0.999E+00 0.927E+00   -.175E-05 0.267E-04 -.529E-04
   0.261E+00 -.110E+03 0.103E+02   -.286E+00 0.111E+03 -.946E+01   0.648E-01 -.940E+00 -.902E+00   0.121E-05 -.285E-04 -.325E-04
   -.521E-01 0.116E+03 0.842E+01   0.501E-01 -.117E+03 -.758E+01   0.693E-01 0.954E+00 -.935E+00   0.771E-05 0.552E-04 -.276E-04
   -.410E-01 -.113E+03 -.216E+01   0.278E-01 0.114E+03 0.132E+01   0.523E-01 -.885E+00 0.922E+00   0.723E-05 -.186E-04 -.360E-04
   -.385E+00 -.592E+02 0.327E+01   0.374E+00 0.592E+02 -.331E+01   -.287E-01 -.100E-01 0.130E+00   -.158E-06 0.760E-04 -.313E-04
   -.452E+00 0.709E+02 0.188E+01   0.445E+00 -.709E+02 -.184E+01   -.329E-01 0.229E-01 -.127E+00   0.447E-05 -.747E-04 0.184E-04
   -.515E+00 -.577E+02 0.374E+01   0.504E+00 0.576E+02 -.372E+01   -.314E-01 0.147E-01 -.121E+00   -.561E-05 0.165E-04 -.325E-04
   -.549E+00 0.715E+02 0.544E+00   0.534E+00 -.714E+02 -.562E+00   -.276E-01 -.149E-01 0.109E+00   -.546E-05 -.957E-04 0.604E-05
   0.478E-02 0.272E+02 -.720E+00   0.753E-02 -.272E+02 0.614E+00   -.297E-01 -.525E-01 0.115E+00   -.106E-05 0.102E-04 -.777E-05
   0.158E-01 -.145E+02 0.337E+00   -.222E-02 0.144E+02 -.225E+00   -.303E-01 0.553E-01 -.118E+00   -.980E-06 -.455E-04 0.154E-04
   -.199E-02 0.273E+02 -.118E+01   0.158E-01 -.272E+02 0.128E+01   -.311E-01 -.634E-01 -.108E+00   0.655E-06 0.792E-05 -.350E-04
   -.209E-01 -.147E+02 0.117E+01   0.342E-01 0.147E+02 -.127E+01   -.304E-01 0.551E-01 0.110E+00   0.379E-07 -.281E-04 0.317E-04
   0.366E+01 -.110E+03 -.198E+02   -.426E+01 0.109E+03 0.227E+02   0.648E+00 0.906E+00 -.289E+01   -.690E-05 0.172E-03 -.624E-04
   0.252E+01 0.124E+03 0.144E+02   -.310E+01 -.123E+03 -.173E+02   0.610E+00 -.930E+00 0.286E+01   0.698E-06 -.632E-04 -.196E-04
   0.222E+01 -.111E+03 0.218E+01   -.282E+01 0.110E+03 -.506E+01   0.678E+00 0.848E+00 0.285E+01   -.146E-04 -.540E-04 -.670E-04
   0.156E+01 0.124E+03 -.793E+01   -.216E+01 -.123E+03 0.108E+02   0.678E+00 -.825E+00 -.285E+01   0.333E-05 0.334E-04 -.494E-04
   0.370E+00 0.114E+03 -.622E+01   -.390E+00 -.115E+03 0.541E+01   0.518E-01 0.101E+01 0.874E+00   0.201E-07 0.130E-03 -.251E-04
   0.481E+00 -.997E+02 0.517E+01   -.499E+00 0.100E+03 -.435E+01   0.754E-01 -.887E+00 -.869E+00   -.408E-05 -.509E-04 -.144E-07
   0.422E+00 0.115E+03 0.140E+01   -.412E+00 -.116E+03 -.577E+00   0.290E-01 0.985E+00 -.901E+00   -.103E-05 0.132E-03 0.512E-04
   0.304E+00 -.100E+03 -.321E+00   -.313E+00 0.101E+03 -.508E+00   0.375E-01 -.935E+00 0.886E+00   -.704E-05 -.671E-04 -.861E-04
   -.361E+00 -.558E+02 -.168E+01   0.344E+00 0.558E+02 0.166E+01   -.270E-01 -.542E-01 0.135E+00   -.120E-05 -.660E-04 0.108E-04
   -.368E+00 0.690E+02 0.266E+00   0.366E+00 -.689E+02 -.270E+00   -.359E-01 -.416E-01 -.669E-01   -.193E-05 0.671E-04 -.282E-05
   -.406E+00 -.569E+02 -.258E+01   0.395E+00 0.568E+02 0.259E+01   -.300E-01 -.496E-02 -.101E+00   -.326E-06 -.458E-04 0.199E-04
   -.552E+00 0.692E+02 0.107E+01   0.532E+00 -.691E+02 -.107E+01   -.219E-01 0.441E-02 0.104E+00   0.750E-06 0.358E-04 0.120E-04
   -.437E-02 0.272E+02 -.102E+01   0.201E-01 -.272E+02 0.898E+00   -.315E-01 -.529E-01 0.135E+00   0.120E-05 -.162E-04 -.472E-04
   0.972E-02 -.162E+02 -.176E+01   0.340E-02 0.161E+02 0.186E+01   -.297E-01 0.607E-01 -.114E+00   0.259E-06 0.318E-04 -.406E-04
   -.242E-01 0.272E+02 -.114E+00   0.364E-01 -.272E+02 0.215E+00   -.295E-01 -.462E-01 -.114E+00   -.607E-06 -.232E-04 -.188E-04
   -.626E-03 -.155E+02 -.205E+01   0.149E-01 0.155E+02 0.195E+01   -.310E-01 0.506E-01 0.124E+00   0.199E-06 -.352E-05 -.372E-04
   0.171E+01 -.132E+03 -.222E+02   -.232E+01 0.131E+03 0.251E+02   0.666E+00 0.973E+00 -.287E+01   -.209E-05 -.442E-03 0.782E-04
   0.136E+01 0.135E+03 0.702E+01   -.198E+01 -.135E+03 -.989E+01   0.699E+00 -.925E+00 0.285E+01   -.290E-05 0.672E-04 0.112E-03
   0.130E+01 -.134E+03 0.106E+02   -.191E+01 0.133E+03 -.135E+02   0.663E+00 0.882E+00 0.287E+01   0.946E-05 -.424E-03 0.511E-04
   0.170E+01 0.131E+03 -.210E+02   -.227E+01 -.130E+03 0.239E+02   0.605E+00 -.938E+00 -.287E+01   -.122E-04 0.158E-03 0.102E-03
   0.245E+00 0.120E+03 -.645E+01   -.236E+00 -.121E+03 0.564E+01   0.350E-01 0.960E+00 0.866E+00   0.119E-04 -.260E-05 0.543E-05
   0.471E+00 -.109E+03 -.183E+01   -.470E+00 0.109E+03 0.267E+01   0.378E-01 -.961E+00 -.898E+00   -.286E-05 -.716E-04 0.112E-03
   0.161E+00 0.121E+03 0.472E+01   -.183E+00 -.122E+03 -.383E+01   0.620E-01 0.103E+01 -.971E+00   -.359E-05 0.598E-06 0.404E-04
   0.408E+00 -.105E+03 -.115E+02   -.420E+00 0.106E+03 0.107E+02   0.488E-01 -.925E+00 0.884E+00   -.680E-06 -.820E-04 0.497E-04
   -.391E+00 -.613E+02 -.243E+01   0.375E+00 0.613E+02 0.241E+01   -.264E-01 -.891E-02 0.132E+00   -.931E-06 0.104E-03 0.239E-04
   -.468E+00 0.709E+02 -.164E+01   0.446E+00 -.709E+02 0.166E+01   -.228E-01 0.129E-01 -.105E+00   0.250E-05 -.238E-04 -.219E-04
   -.488E+00 -.620E+02 -.284E+00   0.482E+00 0.619E+02 0.301E+00   -.288E-01 -.136E-01 -.138E+00   0.860E-06 0.138E-03 0.656E-05
   -.400E+00 0.703E+02 -.218E+01   0.393E+00 -.702E+02 0.220E+01   -.325E-01 -.379E-01 0.871E-01   -.189E-05 0.219E-04 -.137E-04
   -.945E+02 -.690E+02 0.880E+01   0.980E+02 0.688E+02 -.925E+01   -.463E+01 0.254E+00 0.540E+00   0.735E-04 0.529E-04 0.502E-03
   -.366E+02 0.508E+03 -.487E+02   0.667E+02 -.510E+03 0.759E+02   -.289E+02 0.318E+01 -.267E+02   0.255E-03 0.859E-03 0.171E-03
   -.327E+02 0.522E+03 0.681E+02   0.600E+02 -.526E+03 -.953E+02   -.279E+02 0.375E+01 0.275E+02   0.413E-03 0.641E-03 -.351E-03
   -.357E+02 0.476E+03 -.669E+02   0.637E+02 -.479E+03 0.936E+02   -.281E+02 0.272E+01 -.267E+02   0.253E-03 -.190E-03 -.518E-04
   -.322E+02 0.486E+03 0.799E+02   0.600E+02 -.489E+03 -.107E+03   -.280E+02 0.249E+01 0.271E+02   0.219E-03 0.180E-03 -.730E-04
   -.329E+02 0.513E+03 -.784E+02   0.614E+02 -.516E+03 0.105E+03   -.284E+02 0.254E+01 -.264E+02   0.197E-03 0.633E-03 0.158E-03
   -.344E+02 0.494E+03 0.423E+02   0.631E+02 -.498E+03 -.684E+02   -.287E+02 0.286E+01 0.262E+02   0.219E-03 0.992E-04 -.216E-03
   -.316E+02 0.505E+03 -.438E+02   0.606E+02 -.508E+03 0.697E+02   -.290E+02 0.256E+01 -.258E+02   0.835E-04 0.841E-03 0.613E-05
   -.320E+02 0.521E+03 0.679E+02   0.615E+02 -.526E+03 -.923E+02   -.297E+02 0.378E+01 0.246E+02   -.136E-04 0.980E-03 -.269E-05
   -.296E+02 0.479E+03 -.656E+02   0.587E+02 -.481E+03 0.912E+02   -.290E+02 0.238E+01 -.256E+02   0.129E-03 -.294E-03 0.231E-04
   -.334E+02 0.481E+03 0.805E+02   0.628E+02 -.484E+03 -.106E+03   -.294E+02 0.322E+01 0.253E+02   0.250E-03 0.289E-03 0.535E-04
   -.330E+02 0.513E+03 -.765E+02   0.621E+02 -.516E+03 0.102E+03   -.289E+02 0.240E+01 -.257E+02   0.873E-04 0.565E-03 0.235E-03
   -.318E+02 0.490E+03 0.406E+02   0.609E+02 -.494E+03 -.662E+02   -.291E+02 0.310E+01 0.256E+02   0.150E-03 0.198E-03 -.124E-03
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   0.522E+02 0.135E+03 0.195E+02   -.577E+02 -.139E+03 -.218E+02   0.563E+01 0.515E+01 0.258E+01   -.124E-03 -.220E-03 -.738E-04
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   0.534E+02 0.143E+03 0.152E+02   -.592E+02 -.148E+03 -.176E+02   0.574E+01 0.522E+01 0.251E+01   -.689E-04 0.442E-04 -.559E-04
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   0.588E+02 -.129E+03 0.229E+02   -.649E+02 0.133E+03 -.248E+02   0.609E+01 -.493E+01 0.222E+01   -.196E-03 0.911E-04 0.326E-04
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   0.557E+02 -.103E+02 0.464E+02   -.605E+02 0.107E+02 -.489E+02   0.481E+01 -.381E+00 0.251E+01   0.337E-04 0.186E-04 0.518E-03
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   0.131E+02 -.465E+02 -.119E+03   -.131E+02 0.438E+02 0.121E+03   0.178E-01 0.253E+01 -.207E+01   -.792E-04 0.197E-03 -.936E-03
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   0.321E+02 -.402E+02 0.124E+03   -.327E+02 0.377E+02 -.126E+03   0.553E+00 0.279E+01 0.211E+01   -.766E-04 -.241E-04 0.161E-02
 -----------------------------------------------------------------------------------------------
   0.529E+03 0.727E-01 -.392E+00   -.711E-14 0.163E-12 0.128E-12   -.529E+03 0.193E+00 0.473E+00   0.371E-02 -.604E-02 0.356E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.017926      0.001099      0.016211
      0.00000     12.39458      3.05075        -0.017358      0.008450     -0.016003
      1.93346     10.46111      5.78509        -0.015002     -0.007513     -0.016180
      1.93346     12.39458      1.68358        -0.015675      0.009053      0.011525
     -0.07331     18.08583      4.46237         0.063119      0.039114      0.068338
     -0.07577      4.77573      3.00740         0.117605     -0.302362      0.019338
      1.86048     18.08597      5.76897         0.125989     -0.055761     -0.085981
      1.86088      4.77154      1.70061         0.044501      0.143479      0.183360
     -0.06079      6.61346      4.44413         0.030274      0.137182      0.010057
     -0.05878     16.24390      3.02908         0.044991     -0.153422     -0.003572
      1.87493      6.61655      5.77338         0.021455      0.177766     -0.083692
      1.87670     16.23696      1.69785         0.009518     -0.145786      0.075642
      0.00000     14.32804      4.41792        -0.038448      0.015804      0.070229
      0.00000      8.52765      3.05075        -0.041139     -0.007101     -0.070663
      1.93346     14.32804      5.78509        -0.036289     -0.051491     -0.102276
      1.93346      8.52765      1.68358        -0.037854      0.060723      0.107552
      0.00000     10.46111      9.88659        -0.017947     -0.007838      0.007617
      0.00000     12.39458      8.51942        -0.017712      0.007017     -0.005951
      1.93346     10.46111     11.25376        -0.017404     -0.012497     -0.010501
      1.93346     12.39458      7.15225        -0.016845      0.007769      0.012616
     -0.07846     18.08266      9.91965         0.051608      0.044053      0.039521
     -0.07311      4.77123      8.49203         0.037818     -0.047517     -0.075840
      1.85417     18.08927     11.22487         0.066843     -0.001704     -0.046849
      1.85730      4.76717      7.18063         0.063984      0.004102      0.089748
     -0.05786      6.61521      9.90920         0.036922      0.195085      0.043619
     -0.05835     16.23856      8.50179         0.044396     -0.181964     -0.038100
      1.87685      6.61340     11.24093         0.028806      0.193628     -0.082917
      1.87770     16.23557      7.17196         0.018067     -0.179840      0.072598
      0.00000     14.32804      9.88659        -0.035360     -0.041857      0.094413
      0.00000      8.52765      8.51942        -0.035701      0.015229     -0.064899
      1.93346     14.32804     11.25376        -0.036153     -0.061194     -0.099790
      1.93346      8.52765      7.15225        -0.040579      0.061901      0.115298
      0.00000     10.46111     15.35526        -0.017339     -0.008706      0.017939
      0.00000     12.39458     13.98809        -0.016711      0.007367     -0.010676
      1.93346     10.46111      0.31642        -0.018175      0.000535     -0.018441
      1.93346     12.39458     12.62092        -0.018190      0.007887      0.020361
     -0.07437     18.08161     15.38025         0.059656      0.090023      0.044804
     -0.07357      4.77122     13.95768         0.065636     -0.092308     -0.047250
      1.85718     18.08416      0.28373         0.057436      0.054677     -0.044718
      1.86093      4.76620     12.65150         0.035477     -0.051713      0.044162
     -0.05949      6.61529     15.37342         0.013777      0.203795      0.054721
     -0.05838     16.23620     13.96711         0.036763     -0.176120     -0.054176
      1.87175      6.61851      0.30166         0.049337      0.204566     -0.137045
      1.87498     16.23899     12.63475         0.033812     -0.170712      0.068038
      0.00000     14.32804     15.35526        -0.036367     -0.047420      0.096286
      0.00000      8.52765     13.98809        -0.037560      0.033945     -0.088624
      1.93346     14.32804      0.31642        -0.039227     -0.055577     -0.119383
      1.93346      8.52765     12.62092        -0.033285      0.038456      0.109760
      3.86693     10.46111      4.41792        -0.017273      0.005146      0.000641
      3.86693     12.39458      3.05075        -0.015821      0.005437     -0.002558
      5.80039     10.46111      5.78509        -0.017744     -0.008157     -0.015910
      5.80039     12.39458      1.68358        -0.017739      0.008146      0.009202
      3.78674     18.07472      4.44968         0.071799      0.110440      0.039434
      3.78212      4.78342      3.01768         0.117490     -0.029427     -0.058299
      5.71841     18.08198      5.76173         0.097202     -0.011232     -0.096439
      5.72002      4.78047      1.71791         0.017041     -0.031181      0.058288
      3.80450      6.62166      4.43716         0.029610      0.173359      0.062529
      3.80809     16.23354      3.03107         0.040420     -0.161039     -0.052940
      5.73515      6.61468      5.77341         0.067857      0.166728     -0.094065
      5.74058     16.23646      1.69729         0.039477     -0.123956      0.081768
      3.86693     14.32804      4.41792        -0.038917     -0.057683      0.090602
      3.86693      8.52765      3.05075        -0.039549      0.071873     -0.090728
      5.80039     14.32804      5.78509        -0.041360     -0.060078     -0.104275
      5.80039      8.52765      1.68358        -0.041793      0.047773      0.090152
      3.86693     10.46111      9.88659        -0.016965     -0.008246      0.007671
      3.86693     12.39458      8.51942        -0.016238      0.007128     -0.006092
      5.80039     10.46111     11.25376        -0.016807     -0.011353     -0.009961
      5.80039     12.39458      7.15225        -0.016625      0.005826      0.011270
      3.78839     18.08593      9.92163         0.051286      0.076106      0.002320
      3.79088      4.77185      8.48854         0.038418     -0.120508     -0.035190
      5.72148     18.08545     11.22467         0.071718      0.029824     -0.038901
      5.72532      4.76781      7.18692         0.070889     -0.011155      0.068684
      3.80834      6.61502      9.90481         0.032769      0.202651      0.064068
      3.80564     16.23776      8.50742         0.057821     -0.168147     -0.055243
      5.74123      6.61327     11.24015         0.039312      0.185605     -0.083187
      5.73952     16.23187      7.17531         0.028692     -0.117676      0.056207
      3.86693     14.32804      9.88659        -0.043289     -0.066102      0.113141
      3.86693      8.52765      8.51942        -0.037879      0.035640     -0.071942
      5.80039     14.32804     11.25376        -0.040797     -0.058103     -0.099438
      5.80039      8.52765      7.15225        -0.041934      0.053296      0.107338
      3.86693     10.46111     15.35526        -0.015335     -0.009112      0.016493
      3.86693     12.39458     13.98809        -0.016145      0.007352     -0.009243
      5.80039     10.46111      0.31642        -0.016800      0.002194     -0.014468
      5.80039     12.39458     12.62092        -0.016318      0.005177      0.019109
      3.79095     18.08047     15.38496         0.057757      0.131661      0.011429
      3.79278      4.77340     13.95540         0.072760     -0.126425     -0.023630
      5.72591     18.08368      0.28116         0.058266      0.075777     -0.037410
      5.72910      4.76668     12.65189         0.032416     -0.063625      0.045319
      3.80326      6.61665     15.37183         0.044734      0.204875      0.057119
      3.80668     16.23589     13.97024         0.038646     -0.172037     -0.064514
      5.73723      6.61852      0.29731         0.040107      0.170033     -0.089048
      5.73984     16.23693     12.63790         0.037853     -0.155801      0.059321
      3.86693     14.32804     15.35526        -0.042136     -0.060641      0.104382
      3.86693      8.52765     13.98809        -0.043831      0.048837     -0.094217
      5.80039     14.32804      0.31642        -0.033863     -0.059160     -0.121572
      5.80039      8.52765     12.62092        -0.039284      0.031649      0.109286
      7.10384     24.97429      8.65644        -1.164842      0.010881      0.089550
     -0.01549      3.20668      3.66736         1.194806      1.014903      0.518830
      1.93882      3.26200      0.96156        -0.590012     -0.814421      0.266803
     -0.01050      3.24897      9.22003        -0.085371     -0.351486     -0.048183
      1.91838      3.25604      6.43239        -0.085364     -0.328573      0.049777
     -0.01123      3.25177     14.69425         0.022425     -0.216889     -0.018054
      1.92548      3.24687     11.91570        -0.016683     -0.235139      0.039402
      3.85620      3.26753      3.75351        -0.001329     -0.281499      0.001941
      5.79293      3.25051      1.00618        -0.238147     -0.443118      0.100960
      3.86125      3.25250      9.22593         0.091503     -0.149593      0.006895
      5.79831      3.24600      6.45996        -0.044391     -0.288075      0.045156
      3.86080      3.25500     14.69642         0.103584     -0.127952     -0.002620
      5.79591      3.24327     11.92314        -0.004380     -0.212937      0.037422
     -0.00334     19.63065      3.77535         0.009944      0.146929      0.028454
      1.94513     19.59848      6.51562         0.038447      0.131225     -0.027214
     -0.01493     19.59782      9.17661        -0.007942      0.258972      0.035728
      1.91843     19.59951     11.97509        -0.045621      0.297965     -0.058392
     -0.00987     19.60119     14.64183         0.041977      0.170550      0.032811
      1.91801     19.60240      1.02349         0.001933      0.206612     -0.033888
      3.85603     19.59315      3.70743         0.067288      0.119625      0.020388
      5.78972     19.61317      6.47246        -0.030509      0.245692     -0.045473
      3.86438     19.60159      9.17703         0.109673      0.135791      0.011694
      5.78810     19.60537     11.95915        -0.017832      0.254872     -0.051755
      3.85674     19.59890     14.64228         0.127822      0.094068      0.008876
      5.79550     19.60675      1.01106         0.035199      0.166019     -0.029604
      7.04578      2.64358      3.31589        -1.224065     -0.901099     -0.397264
      1.23384      2.66246      1.32181         0.498838      0.464135     -0.501894
      7.03104      2.64207      8.88799         0.059763      0.190823      0.259290
      1.23033      2.64660      6.76617         0.038056      0.141033     -0.258121
      7.02771      2.64643     14.37541        -0.052287      0.091023      0.205912
      1.22208      2.64814     12.23075        -0.021370      0.094432     -0.229289
      3.15521      2.66205      3.44953        -0.055046      0.075404      0.222117
      5.05935      2.66482      1.29498         0.195396      0.268765     -0.312259
      3.15978      2.64755      8.92868        -0.126438      0.030463      0.184647
      5.08059      2.65358      6.75627         0.007597      0.114711     -0.246215
      3.15911      2.65192     14.39630        -0.133671      0.022528      0.176918
      5.08347      2.65049     12.22764        -0.035601      0.085373     -0.221774
      7.02844     20.20374      4.13491        -0.077535      0.005620     -0.208396
      1.26311     20.19744      6.16517        -0.137300      0.080565      0.194323
      7.03907     20.20937      9.51734        -0.026886     -0.087139     -0.222060
      1.23632     20.21213     11.63809         0.000577     -0.110519      0.244143
      7.02545     20.20148     14.95983        -0.081530     -0.053723     -0.199735
      1.22391     20.20415      0.69571        -0.047388     -0.073623      0.217206
      3.15444     20.19187      4.01739        -0.119418     -0.006753     -0.198195
      5.05143     20.18537      6.19026        -0.030261     -0.075561      0.232980
      3.15795     20.20549      9.46287        -0.144936     -0.011683     -0.186229
      5.07700     20.19908     11.65161        -0.020932     -0.094065      0.233101
      3.15528     20.20104     14.94250        -0.157903     -0.005025     -0.168173
      5.08504     20.20051      0.70712        -0.067900     -0.055389      0.212275
      6.38036     27.07116     10.52723         0.046374     -0.092532      0.039261
      5.74481     26.15277     11.90472        -0.102092     -0.006950      0.065793
      7.50527     26.23405     11.63372        -0.005137     -0.007043      0.051915
      7.31013     23.47387     11.54268        -0.047259      0.016160      0.024423
      5.57691     23.78569     11.82647        -0.059358      0.014493      0.027894
      6.08102     22.88246     10.38534         0.065463      0.107722      0.054668
      6.16046     27.19338      7.09415         0.051864      0.045915     -0.003838
      6.87168     26.42045      5.64514        -0.002408      0.009157     -0.031338
      5.10193     26.40552      5.90236         0.032550      0.025124      0.021082
      4.93564     23.99365      5.82807         0.037953     -0.030328      0.037289
      6.68739     23.74222      5.56969        -0.034118      0.004739      0.004850
      5.86356     22.99527      6.97364         0.047082     -0.038567     -0.012089
      0.17641     26.19496      8.63298         0.443697      0.401972     -0.006000
      0.01093     23.65973      8.55654         0.373738     -0.415597     -0.030698
      6.41150     24.96841     10.28837         0.240011      0.075067     -0.745212
      6.16882     25.07985      7.16755         0.279351      0.013406      0.263106
      6.52214     26.15575     11.12546         0.016414      0.063104     -0.162440
      6.35031     23.72840     11.04251        -0.005455     -0.186988     -0.077527
      6.07959     26.33506      6.41489        -0.138748     -0.354774      0.212097
      5.90894     23.89567      6.34618        -0.065300      0.287205      0.167227
 -----------------------------------------------------------------------------------
    total drift:                               -0.077881      0.260099      0.084474


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -895.6242916796 eV

  energy  without entropy=     -895.6383529950  energy(sigma->0) =     -895.62897878
 
 d Force = 0.1118252E+00[-0.358E-02, 0.227E+00]  d Energy = 0.1121168E+00-0.292E-03
 d Force =-0.1433558E+03[-0.143E+03,-0.143E+03]  d Ewald  =-0.1433532E+03-0.260E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.6853230E-01  (-0.2143571E+01)
 number of electron     596.0000404 magnetization 
 augmentation part       -4.8217537 magnetization 

  free energy =  -0.895692820638E+03  energy without entropy=  -0.895706608191E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.7074550E-01  (-0.7754772E-01)
 number of electron     596.0000404 magnetization 
 augmentation part       -4.8457852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9434
  0.9434

  free energy =  -0.895763566140E+03  energy without entropy=  -0.895777357536E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.8073554E-03  (-0.1456222E-02)
 number of electron     596.0000404 magnetization 
 augmentation part       -4.8485979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5430
  1.0226  2.0635

  free energy =  -0.895762758784E+03  energy without entropy=  -0.895776565128E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1072829E-02  (-0.1058872E-02)
 number of electron     596.0000404 magnetization 
 augmentation part       -4.8619419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4431
  2.2981  1.0156  1.0156

  free energy =  -0.895763831613E+03  energy without entropy=  -0.895777663828E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2234480E-03  (-0.3326886E-03)
 number of electron     596.0000404 magnetization 
 augmentation part       -4.8558185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3413
  2.4156  1.0575  1.0575  0.8347

  free energy =  -0.895764055061E+03  energy without entropy=  -0.895777877121E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3324691E-04  (-0.2764843E-04)
 number of electron     596.0000404 magnetization 
 augmentation part       -4.8525474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3412
  2.4193  0.9864  0.9864  1.1571  1.1571

  free energy =  -0.895764088308E+03  energy without entropy=  -0.895777908027E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1922276E-04  (-0.6605506E-05)
 number of electron     596.0000404 magnetization 
 augmentation part       -4.8532130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3867
  2.5758  1.6174  1.0691  1.0691  1.2018  0.7869

  free energy =  -0.895764107531E+03  energy without entropy=  -0.895777927099E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.2770548E-04  (-0.3656530E-05)
 number of electron     596.0000404 magnetization 
 augmentation part       -4.8535530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3601
  2.6371  1.9415  0.9593  1.0127  1.0127  0.9789  0.9789

  free energy =  -0.895764135237E+03  energy without entropy=  -0.895777955258E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.1401301E-04  (-0.1099767E-05)
 number of electron     596.0000404 magnetization 
 augmentation part       -4.8534907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3562
  2.6661  1.9041  1.0520  1.0520  1.1895  1.1895  0.8982  0.8982

  free energy =  -0.895764149250E+03  energy without entropy=  -0.895777969398E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1156167E-04  (-0.5137907E-06)
 number of electron     596.0000404 magnetization 
 augmentation part       -4.8533998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3142
  2.6962  1.9876  1.2154  1.2154  1.0493  1.0493  0.8424  0.8860  0.8860

  free energy =  -0.895764160811E+03  energy without entropy=  -0.895777981057E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.7856877E-05  (-0.1610438E-06)
 number of electron     596.0000404 magnetization 
 augmentation part       -4.8533998 magnetization 

  free energy =  -0.895764168668E+03  energy without entropy=  -0.895777988919E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.2231       2 -87.2232       3 -87.2202       4 -87.2202       5 -87.2999
       6 -87.3034       7 -87.2854       8 -87.2767       9 -87.1026      10 -87.1005
      11 -87.0793      12 -87.0829      13 -87.2218      14 -87.2244      15 -87.2156
      16 -87.2166      17 -87.2166      18 -87.2169      19 -87.2171      20 -87.2189
      21 -87.2947      22 -87.2959      23 -87.2949      24 -87.2958      25 -87.0861
      26 -87.0812      27 -87.0821      28 -87.0778      29 -87.2079      30 -87.2152
      31 -87.2073      32 -87.2122      33 -87.2171      34 -87.2161      35 -87.2195
      36 -87.2163      37 -87.2927      38 -87.2956      39 -87.2940      40 -87.2957
      41 -87.0813      42 -87.0816      43 -87.0740      44 -87.0818      45 -87.2131
      46 -87.2108      47 -87.2130      48 -87.2109      49 -87.2167      50 -87.2169
      51 -87.2202      52 -87.2198      53 -87.2827      54 -87.2753      55 -87.2911
      56 -87.2746      57 -87.0759      58 -87.0800      59 -87.0833      60 -87.0854
      61 -87.2109      62 -87.2113      63 -87.2162      64 -87.2149      65 -87.2160
      66 -87.2167      67 -87.2172      68 -87.2184      69 -87.2992      70 -87.2926
      71 -87.2968      72 -87.2915      73 -87.0840      74 -87.0761      75 -87.0835
      76 -87.0797      77 -87.2048      78 -87.2133      79 -87.2098      80 -87.2146
      81 -87.2164      82 -87.2164      83 -87.2179      84 -87.2167      85 -87.2903
      86 -87.2946      87 -87.2929      88 -87.2967      89 -87.0763      90 -87.0799
      91 -87.0735      92 -87.0812      93 -87.2126      94 -87.2068      95 -87.2149
      96 -87.2130      97 -87.3640      98 -74.3213      99 -74.3508     100 -74.3266
     101 -74.3410     102 -74.3170     103 -74.3324     104 -74.3188     105 -74.3344
     106 -74.3214     107 -74.3364     108 -74.3180     109 -74.3318     110 -74.3193
     111 -74.3407     112 -74.3215     113 -74.3281     114 -74.3143     115 -74.3245
     116 -74.3032     117 -74.3418     118 -74.3288     119 -74.3296     120 -74.3115
     121 -74.3149     122 -38.6677     123 -38.3993     124 -38.5312     125 -38.5411
     126 -38.5654     127 -38.5494     128 -38.5759     129 -38.4877     130 -38.5990
     131 -38.5457     132 -38.5964     133 -38.5525     134 -38.5236     135 -38.5557
     136 -38.5633     137 -38.5413     138 -38.5654     139 -38.5467     140 -38.5745
     141 -38.5615     142 -38.6002     143 -38.5464     144 -38.5964     145 -38.5444
     146 -35.9609     147 -35.8454     148 -35.6336     149 -35.6332     150 -35.8581
     151 -36.0201     152 -36.0932     153 -35.6013     154 -35.7305     155 -35.7271
     156 -35.5930     157 -36.0600     158 -34.7241     159 -34.6992     160 -66.9675
     161 -66.9842     162 -53.1064     163 -53.1391     164 -53.1238     165 -53.1182
 
 
 
 E-fermi :   2.0370     XC(G=0):  -6.8251     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7874      2.00000
      2     -18.7853      2.00000
      3     -18.7498      2.00000
      4     -18.7456      2.00000
      5     -18.7392      2.00000
      6     -18.7348      2.00000
      7     -18.6348      2.00000
      8     -18.6319      2.00000
      9     -18.6185      2.00000
     10     -18.6159      2.00000
     11     -18.6125      2.00000
     12     -18.6116      2.00000
     13     -18.6097      2.00000
     14     -18.6095      2.00000
     15     -18.6078      2.00000
     16     -18.6053      2.00000
     17     -18.6028      2.00000
     18     -18.5891      2.00000
     19     -18.5567      2.00000
     20     -18.5566      2.00000
     21     -18.5532      2.00000
     22     -18.5467      2.00000
     23     -18.5095      2.00000
     24     -18.5066      2.00000
     25     -16.2964      2.00000
     26     -16.0984      2.00000
     27     -11.4996      2.00000
     28     -11.4499      2.00000
     29      -9.8607      2.00000
     30      -9.6579      2.00000
     31      -9.5746      2.00000
     32      -9.3938      2.00000
     33      -9.3922      2.00000
     34      -9.1340      2.00000
     35      -9.1311      2.00000
     36      -9.0670      2.00000
     37      -9.0476      2.00000
     38      -8.6678      2.00000
     39      -8.6652      2.00000
     40      -8.3893      2.00000
     41      -8.1697      2.00000
     42      -8.1657      2.00000
     43      -8.0150      2.00000
     44      -8.0138      2.00000
     45      -7.9347      2.00000
     46      -7.9313      2.00000
     47      -7.9110      2.00000
     48      -7.9103      2.00000
     49      -7.7475      2.00000
     50      -7.7441      2.00000
     51      -7.7432      2.00000
     52      -7.7403      2.00000
     53      -7.7374      2.00000
     54      -7.7369      2.00000
     55      -7.7110      2.00000
     56      -7.6622      2.00000
     57      -7.6594      2.00000
     58      -7.6473      2.00000
     59      -7.6448      2.00000
     60      -7.6208      2.00000
     61      -7.6117      2.00000
     62      -7.6092      2.00000
     63      -7.6064      2.00000
     64      -7.3944      2.00000
     65      -7.3847      2.00000
     66      -7.2980      2.00000
     67      -7.2886      2.00000
     68      -7.2874      2.00000
     69      -7.2805      2.00000
     70      -7.0671      2.00000
     71      -7.0330      2.00000
     72      -6.9398      2.00000
     73      -6.9315      2.00000
     74      -6.8560      2.00000
     75      -6.8500      2.00000
     76      -6.8488      2.00000
     77      -6.8449      2.00000
     78      -6.7586      2.00000
     79      -6.7508      2.00000
     80      -6.6308      2.00000
     81      -6.6205      2.00000
     82      -6.5911      2.00000
     83      -6.5797      2.00000
     84      -6.3944      2.00000
     85      -6.3411      2.00000
     86      -6.3366      2.00000
     87      -6.2538      2.00000
     88      -6.2526      2.00000
     89      -6.2518      2.00000
     90      -6.2494      2.00000
     91      -5.9801      2.00000
     92      -5.7101      2.00000
     93      -5.6277      2.00000
     94      -5.5868      2.00000
     95      -5.5814      2.00000
     96      -5.5717      2.00000
     97      -5.5687      2.00000
     98      -5.5244      2.00000
     99      -5.5220      2.00000
    100      -5.5216      2.00000
    101      -5.5193      2.00000
    102      -5.4973      2.00000
    103      -5.4911      2.00000
    104      -5.2540      2.00000
    105      -5.2199      2.00000
    106      -5.2168      2.00000
    107      -5.2001      2.00000
    108      -4.9971      2.00000
    109      -4.9168      2.00000
    110      -4.9147      2.00000
    111      -4.9118      2.00000
    112      -4.9098      2.00000
    113      -4.9074      2.00000
    114      -4.8297      2.00000
    115      -4.7973      2.00000
    116      -4.7868      2.00000
    117      -4.7094      2.00000
    118      -4.7091      2.00000
    119      -4.7074      2.00000
    120      -4.7068      2.00000
    121      -4.5789      2.00000
    122      -4.5769      2.00000
    123      -4.5734      2.00000
    124      -4.5686      2.00000
    125      -4.5184      2.00000
    126      -4.5167      2.00000
    127      -4.5116      2.00000
    128      -4.5101      2.00000
    129      -4.5068      2.00000
    130      -4.4771      2.00000
    131      -4.4764      2.00000
    132      -4.4196      2.00000
    133      -4.4176      2.00000
    134      -4.2957      2.00000
    135      -4.2827      2.00000
    136      -4.1267      2.00000
    137      -3.9848      2.00000
    138      -3.9785      2.00000
    139      -3.8560      2.00000
    140      -3.8535      2.00000
    141      -3.6820      2.00000
    142      -3.6809      2.00000
    143      -3.6109      2.00000
    144      -3.6082      2.00000
    145      -3.6052      2.00000
    146      -3.4736      2.00000
    147      -3.3828      2.00000
    148      -3.3561      2.00000
    149      -3.3521      2.00000
    150      -3.0926      2.00000
    151      -3.0467      2.00000
    152      -3.0378      2.00000
    153      -3.0292      2.00000
    154      -2.9997      2.00000
    155      -2.9884      2.00000
    156      -2.9648      2.00000
    157      -2.7661      2.00000
    158      -2.7622      2.00000
    159      -2.6750      2.00000
    160      -2.5977      2.00000
    161      -2.5963      2.00000
    162      -2.5908      2.00000
    163      -2.5885      2.00000
    164      -2.5526      2.00000
    165      -2.5487      2.00000
    166      -2.5433      2.00000
    167      -2.5414      2.00000
    168      -2.3732      2.00000
    169      -2.3274      2.00000
    170      -2.3239      2.00000
    171      -2.3216      2.00000
    172      -2.3018      2.00000
    173      -2.2969      2.00000
    174      -2.2274      2.00000
    175      -2.2236      2.00000
    176      -2.2153      2.00000
    177      -2.2108      2.00000
    178      -2.1993      2.00000
    179      -2.1060      2.00000
    180      -2.0217      2.00000
    181      -2.0177      2.00000
    182      -1.9969      2.00000
    183      -1.9904      2.00000
    184      -1.9819      2.00000
    185      -1.9759      2.00000
    186      -1.9735      2.00000
    187      -1.9242      2.00000
    188      -1.9197      2.00000
    189      -1.9154      2.00000
    190      -1.9087      2.00000
    191      -1.9017      2.00000
    192      -1.8996      2.00000
    193      -1.8953      2.00000
    194      -1.8735      2.00000
    195      -1.8692      2.00000
    196      -1.8466      2.00000
    197      -1.8412      2.00000
    198      -1.8373      2.00000
    199      -1.8326      2.00000
    200      -1.8225      2.00000
    201      -1.7869      2.00000
    202      -1.6797      2.00000
    203      -1.6777      2.00000
    204      -1.5826      2.00000
    205      -1.5766      2.00000
    206      -1.4868      2.00000
    207      -1.4846      2.00000
    208      -1.4830      2.00000
    209      -1.4817      2.00000
    210      -1.4605      2.00000
    211      -1.4556      2.00000
    212      -1.4272      2.00000
    213      -1.4269      2.00000
    214      -1.4256      2.00000
    215      -1.4238      2.00000
    216      -1.4011      2.00000
    217      -1.3967      2.00000
    218      -1.3922      2.00000
    219      -1.3298      2.00000
    220      -1.2720      2.00000
    221      -1.0689      2.00000
    222      -1.0654      2.00000
    223      -0.8578      2.00000
    224      -0.8570      2.00000
    225      -0.8378      2.00000
    226      -0.8375      2.00000
    227      -0.8191      2.00000
    228      -0.7739      2.00000
    229      -0.7221      2.00000
    230      -0.7207      2.00000
    231      -0.7180      2.00000
    232      -0.7175      2.00000
    233      -0.6787      2.00000
    234      -0.6786      2.00000
    235      -0.5585      2.00000
    236      -0.5569      2.00000
    237      -0.5552      2.00000
    238      -0.4550      2.00000
    239      -0.4513      2.00000
    240      -0.4305      2.00000
    241      -0.4294      2.00000
    242      -0.4285      2.00000
    243      -0.4256      2.00000
    244      -0.4039      2.00000
    245      -0.4034      2.00000
    246      -0.3890      2.00000
    247      -0.1584      2.00000
    248      -0.1572      2.00000
    249      -0.0444      2.00000
    250      -0.0221      2.00000
    251      -0.0171      2.00000
    252       0.0011      2.00000
    253       0.0020      2.00000
    254       0.0034      2.00000
    255       0.0042      2.00000
    256       0.0188      2.00000
    257       0.0196      2.00000
    258       0.0826      2.00000
    259       0.0832      2.00000
    260       0.1602      2.00000
    261       0.2368      2.00000
    262       0.2403      2.00000
    263       0.2431      2.00000
    264       0.2440      2.00000
    265       0.2471      2.00000
    266       0.2484      2.00000
    267       0.3299      2.00000
    268       0.3335      2.00000
    269       0.5362      2.00000
    270       0.5383      2.00000
    271       0.5406      2.00000
    272       0.5416      2.00000
    273       0.5590      2.00000
    274       0.6480      2.00000
    275       0.6491      2.00000
    276       0.6884      2.00000
    277       0.6901      2.00000
    278       0.7657      2.00000
    279       0.7661      2.00000
    280       0.8202      2.00000
    281       0.8214      2.00000
    282       0.8326      2.00000
    283       0.8985      2.00000
    284       0.9978      2.00000
    285       1.0288      2.00000
    286       1.0303      2.00000
    287       1.0672      2.00000
    288       1.1208      2.00000
    289       1.1228      2.00000
    290       1.1524      2.00000
    291       1.2630      2.00000
    292       1.2646      2.00000
    293       1.2720      2.00000
    294       1.2734      2.00000
    295       1.5259      2.00180
    296       1.5948      2.00763
    297       1.8392      2.04792
    298       1.8901      1.94268
    299       2.6920     -0.00004
    300       2.8301     -0.00000
    301       2.8331     -0.00000
    302       2.9175     -0.00000
    303       2.9205     -0.00000
    304       2.9284     -0.00000
    305       2.9716     -0.00000
    306       3.0136     -0.00000
    307       3.0178     -0.00000
    308       3.2514     -0.00000
    309       3.2536     -0.00000
    310       3.3879     -0.00000
    311       3.5221     -0.00000
    312       3.5578     -0.00000
    313       3.5613     -0.00000
    314       3.5912     -0.00000
    315       3.5922     -0.00000
    316       3.7655     -0.00000
    317       3.7664     -0.00000
    318       3.7891     -0.00000
    319       3.7920     -0.00000
    320       3.8337     -0.00000
    321       3.8362     -0.00000
    322       3.8525     -0.00000
    323       3.8534     -0.00000
    324       3.8590     -0.00000
    325       3.8605     -0.00000
    326       3.9107     -0.00000
    327       3.9143     -0.00000
    328       3.9233     -0.00000
    329       3.9434     -0.00000
    330       3.9464     -0.00000
    331       3.9474     -0.00000
    332       3.9478     -0.00000
    333       4.0124     -0.00000
    334       4.0157     -0.00000
    335       4.1359     -0.00000
    336       4.1375     -0.00000
    337       4.1708     -0.00000
    338       4.1758     -0.00000
    339       4.1790     -0.00000
    340       4.1843     -0.00000
    341       4.2407     -0.00000
    342       4.2412     -0.00000
    343       4.2438     -0.00000
    344       4.4134     -0.00000
    345       4.4180     -0.00000
    346       4.4653     -0.00000
    347       4.5330     -0.00000
    348       4.5445     -0.00000
    349       4.5691     -0.00000
    350       4.5702     -0.00000
    351       4.5743     -0.00000
    352       4.5773     -0.00000
    353       4.6500     -0.00000
    354       4.6515     -0.00000
    355       4.7802     -0.00000
    356       4.7843     -0.00000
    357       4.7902     -0.00000
    358       4.7962     -0.00000
    359       4.8687     -0.00000
    360       4.8702     -0.00000
    361       4.8762     -0.00000
    362       4.8778     -0.00000
    363       4.9085     -0.00000
    364       4.9469     -0.00000
    365       4.9704     -0.00000
    366       5.0433     -0.00000
    367       5.0485     -0.00000
    368       5.1161     -0.00000
    369       5.1586     -0.00000
    370       5.2258     -0.00000
    371       5.2798     -0.00000
    372       5.2821     -0.00000
    373       5.2832     -0.00000
    374       5.2840     -0.00000
    375       5.3096     -0.00000
    376       5.3914     -0.00000
    377       5.4001     -0.00000
    378       5.4397     -0.00000
    379       5.4598     -0.00000
    380       5.5011     -0.00000
    381       5.5104     -0.00000
    382       5.5251     -0.00000
    383       5.5253     -0.00000
    384       5.5354     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7399      2.00000
      2     -18.7312      2.00000
      3     -18.7279      2.00000
      4     -18.7259      2.00000
      5     -18.7063      2.00000
      6     -18.7017      2.00000
      7     -18.6976      2.00000
      8     -18.6972      2.00000
      9     -18.6925      2.00000
     10     -18.6918      2.00000
     11     -18.6911      2.00000
     12     -18.6887      2.00000
     13     -18.5691      2.00000
     14     -18.5684      2.00000
     15     -18.5670      2.00000
     16     -18.5636      2.00000
     17     -18.5625      2.00000
     18     -18.5605      2.00000
     19     -18.5586      2.00000
     20     -18.5530      2.00000
     21     -18.5343      2.00000
     22     -18.5303      2.00000
     23     -18.5298      2.00000
     24     -18.5287      2.00000
     25     -16.2964      2.00000
     26     -16.0984      2.00000
     27     -11.4995      2.00000
     28     -11.4498      2.00000
     29      -9.6579      2.00000
     30      -9.3375      2.00000
     31      -9.3348      2.00000
     32      -9.0678      2.00000
     33      -9.0670      2.00000
     34      -9.0623      2.00000
     35      -8.8981      2.00000
     36      -8.8971      2.00000
     37      -8.8958      2.00000
     38      -8.8935      2.00000
     39      -8.6587      2.00000
     40      -8.6571      2.00000
     41      -8.6545      2.00000
     42      -8.6497      2.00000
     43      -8.5664      2.00000
     44      -8.5633      2.00000
     45      -8.2270      2.00000
     46      -8.2245      2.00000
     47      -8.2227      2.00000
     48      -8.2192      2.00000
     49      -7.9561      2.00000
     50      -7.9501      2.00000
     51      -7.8035      2.00000
     52      -7.8001      2.00000
     53      -7.7942      2.00000
     54      -7.7902      2.00000
     55      -7.6234      2.00000
     56      -7.6225      2.00000
     57      -7.6204      2.00000
     58      -7.6190      2.00000
     59      -7.6001      2.00000
     60      -7.5991      2.00000
     61      -7.5940      2.00000
     62      -7.5892      2.00000
     63      -7.3234      2.00000
     64      -7.3131      2.00000
     65      -7.2621      2.00000
     66      -7.2596      2.00000
     67      -7.2591      2.00000
     68      -7.2558      2.00000
     69      -7.2244      2.00000
     70      -7.2230      2.00000
     71      -7.2192      2.00000
     72      -7.2188      2.00000
     73      -7.0657      2.00000
     74      -6.9093      2.00000
     75      -6.9004      2.00000
     76      -6.8918      2.00000
     77      -6.8822      2.00000
     78      -6.6613      2.00000
     79      -6.6576      2.00000
     80      -6.6478      2.00000
     81      -6.6407      2.00000
     82      -6.6371      2.00000
     83      -6.6231      2.00000
     84      -6.5865      2.00000
     85      -6.5823      2.00000
     86      -6.5698      2.00000
     87      -6.5538      2.00000
     88      -6.1132      2.00000
     89      -6.1104      2.00000
     90      -5.9382      2.00000
     91      -5.9334      2.00000
     92      -5.6569      2.00000
     93      -5.6507      2.00000
     94      -5.6261      2.00000
     95      -5.5364      2.00000
     96      -5.5333      2.00000
     97      -5.5222      2.00000
     98      -5.5203      2.00000
     99      -5.4335      2.00000
    100      -5.4325      2.00000
    101      -5.4319      2.00000
    102      -5.4287      2.00000
    103      -5.4171      2.00000
    104      -5.4145      2.00000
    105      -5.2015      2.00000
    106      -5.0436      2.00000
    107      -5.0391      2.00000
    108      -5.0227      2.00000
    109      -5.0154      2.00000
    110      -4.9967      2.00000
    111      -4.9394      2.00000
    112      -4.9353      2.00000
    113      -4.9158      2.00000
    114      -4.8305      2.00000
    115      -4.4942      2.00000
    116      -4.4930      2.00000
    117      -4.4916      2.00000
    118      -4.4910      2.00000
    119      -4.4680      2.00000
    120      -4.4642      2.00000
    121      -4.4533      2.00000
    122      -4.4515      2.00000
    123      -4.1544      2.00000
    124      -4.1535      2.00000
    125      -4.1533      2.00000
    126      -4.1517      2.00000
    127      -4.1350      2.00000
    128      -4.1298      2.00000
    129      -4.1266      2.00000
    130      -4.1250      2.00000
    131      -4.1242      2.00000
    132      -4.0849      2.00000
    133      -4.0763      2.00000
    134      -3.7511      2.00000
    135      -3.7389      2.00000
    136      -3.7303      2.00000
    137      -3.7227      2.00000
    138      -3.5024      2.00000
    139      -3.4938      2.00000
    140      -3.4860      2.00000
    141      -3.4805      2.00000
    142      -3.4765      2.00000
    143      -3.4740      2.00000
    144      -3.4650      2.00000
    145      -3.3837      2.00000
    146      -3.1364      2.00000
    147      -3.1327      2.00000
    148      -3.1318      2.00000
    149      -3.1295      2.00000
    150      -3.1053      2.00000
    151      -3.0959      2.00000
    152      -3.0844      2.00000
    153      -2.9655      2.00000
    154      -2.7672      2.00000
    155      -2.7571      2.00000
    156      -2.7246      2.00000
    157      -2.7142      2.00000
    158      -2.6706      2.00000
    159      -2.6698      2.00000
    160      -2.6653      2.00000
    161      -2.6637      2.00000
    162      -2.5710      2.00000
    163      -2.5697      2.00000
    164      -2.5690      2.00000
    165      -2.5679      2.00000
    166      -2.5505      2.00000
    167      -2.5497      2.00000
    168      -2.5458      2.00000
    169      -2.5435      2.00000
    170      -2.3731      2.00000
    171      -2.3620      2.00000
    172      -2.3616      2.00000
    173      -2.3228      2.00000
    174      -2.2246      2.00000
    175      -2.2222      2.00000
    176      -2.1402      2.00000
    177      -2.1266      2.00000
    178      -2.1096      2.00000
    179      -2.1055      2.00000
    180      -2.0952      2.00000
    181      -2.0661      2.00000
    182      -2.0622      2.00000
    183      -2.0538      2.00000
    184      -2.0502      2.00000
    185      -2.0260      2.00000
    186      -2.0230      2.00000
    187      -2.0091      2.00000
    188      -2.0024      2.00000
    189      -1.9850      2.00000
    190      -1.9705      2.00000
    191      -1.9463      2.00000
    192      -1.9417      2.00000
    193      -1.9305      2.00000
    194      -1.9234      2.00000
    195      -1.8256      2.00000
    196      -1.8179      2.00000
    197      -1.7959      2.00000
    198      -1.7930      2.00000
    199      -1.7647      2.00000
    200      -1.7256      2.00000
    201      -1.7206      2.00000
    202      -1.7195      2.00000
    203      -1.7154      2.00000
    204      -1.7132      2.00000
    205      -1.6388      2.00000
    206      -1.6368      2.00000
    207      -1.6309      2.00000
    208      -1.6192      2.00000
    209      -1.6183      2.00000
    210      -1.6118      2.00000
    211      -1.6065      2.00000
    212      -1.6054      2.00000
    213      -1.5853      2.00000
    214      -1.5809      2.00000
    215      -1.5616      2.00000
    216      -1.5585      2.00000
    217      -1.4604      2.00000
    218      -1.4581      2.00000
    219      -1.4513      2.00000
    220      -1.4492      2.00000
    221      -1.4471      2.00000
    222      -1.4455      2.00000
    223      -1.2903      2.00000
    224      -1.2896      2.00000
    225      -1.2528      2.00000
    226      -1.2493      2.00000
    227      -1.1961      2.00000
    228      -1.1929      2.00000
    229      -1.1925      2.00000
    230      -1.1920      2.00000
    231      -0.9926      2.00000
    232      -0.9917      2.00000
    233      -0.9895      2.00000
    234      -0.9893      2.00000
    235      -0.9389      2.00000
    236      -0.9345      2.00000
    237      -0.7795      2.00000
    238      -0.7778      2.00000
    239      -0.6546      2.00000
    240      -0.6529      2.00000
    241      -0.6457      2.00000
    242      -0.6446      2.00000
    243      -0.5920      2.00000
    244      -0.5896      2.00000
    245      -0.5858      2.00000
    246      -0.5851      2.00000
    247      -0.5476      2.00000
    248      -0.5430      2.00000
    249      -0.5245      2.00000
    250      -0.5210      2.00000
    251      -0.4211      2.00000
    252      -0.4114      2.00000
    253      -0.1733      2.00000
    254      -0.1732      2.00000
    255      -0.1722      2.00000
    256      -0.1713      2.00000
    257      -0.0955      2.00000
    258      -0.0954      2.00000
    259      -0.0926      2.00000
    260      -0.0911      2.00000
    261      -0.0137      2.00000
    262      -0.0110      2.00000
    263      -0.0101      2.00000
    264      -0.0056      2.00000
    265      -0.0050      2.00000
    266       0.0055      2.00000
    267       0.1102      2.00000
    268       0.1141      2.00000
    269       0.2770      2.00000
    270       0.2779      2.00000
    271       0.2891      2.00000
    272       0.2893      2.00000
    273       0.3840      2.00000
    274       0.3956      2.00000
    275       0.4007      2.00000
    276       0.4088      2.00000
    277       0.4304      2.00000
    278       0.4399      2.00000
    279       0.4763      2.00000
    280       0.4788      2.00000
    281       0.4882      2.00000
    282       0.4921      2.00000
    283       0.6984      2.00000
    284       0.6991      2.00000
    285       0.7102      2.00000
    286       0.7123      2.00000
    287       0.8986      2.00000
    288       0.9968      2.00000
    289       1.0305      2.00000
    290       1.0316      2.00000
    291       1.0341      2.00000
    292       1.0351      2.00000
    293       1.0516      2.00000
    294       1.0561      2.00000
    295       1.0796      2.00000
    296       1.0815      2.00000
    297       1.0897      2.00000
    298       1.0900      2.00000
    299       2.9768     -0.00000
    300       2.9808     -0.00000
    301       3.2131     -0.00000
    302       3.2146     -0.00000
    303       3.5992     -0.00000
    304       3.6066     -0.00000
    305       3.6311     -0.00000
    306       3.6379     -0.00000
    307       3.7159     -0.00000
    308       3.7195     -0.00000
    309       3.7212     -0.00000
    310       3.7224     -0.00000
    311       3.8648     -0.00000
    312       3.8652     -0.00000
    313       3.8659     -0.00000
    314       3.8674     -0.00000
    315       4.0750     -0.00000
    316       4.0848     -0.00000
    317       4.0855     -0.00000
    318       4.0872     -0.00000
    319       4.1031     -0.00000
    320       4.1071     -0.00000
    321       4.1187     -0.00000
    322       4.1215     -0.00000
    323       4.1238     -0.00000
    324       4.1266     -0.00000
    325       4.3237     -0.00000
    326       4.3254     -0.00000
    327       4.3274     -0.00000
    328       4.3320     -0.00000
    329       4.5901     -0.00000
    330       4.5914     -0.00000
    331       4.5941     -0.00000
    332       4.5967     -0.00000
    333       4.6426     -0.00000
    334       4.6447     -0.00000
    335       4.6894     -0.00000
    336       4.6901     -0.00000
    337       4.7657     -0.00000
    338       4.7865     -0.00000
    339       4.8455     -0.00000
    340       4.8593     -0.00000
    341       4.9117     -0.00000
    342       4.9157     -0.00000
    343       4.9182     -0.00000
    344       4.9197     -0.00000
    345       4.9622     -0.00000
    346       4.9645     -0.00000
    347       4.9710     -0.00000
    348       4.9732     -0.00000
    349       5.1078     -0.00000
    350       5.1154     -0.00000
    351       5.1487     -0.00000
    352       5.2661     -0.00000
    353       5.2689     -0.00000
    354       5.2721     -0.00000
    355       5.2742     -0.00000
    356       5.2813     -0.00000
    357       5.2833     -0.00000
    358       5.2852     -0.00000
    359       5.2888     -0.00000
    360       5.3422     -0.00000
    361       5.4137     -0.00000
    362       5.4207     -0.00000
    363       5.4523     -0.00000
    364       5.4575     -0.00000
    365       5.4596     -0.00000
    366       5.4612     -0.00000
    367       5.4664     -0.00000
    368       5.5045     -0.00000
    369       5.5123     -0.00000
    370       5.5325     -0.00000
    371       5.5338     -0.00000
    372       5.5560     -0.00000
    373       5.5579     -0.00000
    374       5.5605     -0.00000
    375       5.5666     -0.00000
    376       5.5720     -0.00000
    377       5.6771     -0.00000
    378       5.7293     -0.00000
    379       5.7595     -0.00000
    380       5.7659     -0.00000
    381       5.7704     -0.00000
    382       5.7727     -0.00000
    383       5.7758     -0.00000
    384       5.7776     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.881  26.345  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.345  36.765  -0.000   0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.000   4.248   0.000  -0.000   7.919   0.000  -0.000
  0.000   0.000   0.000   4.248  -0.000   0.000   7.919  -0.000
  0.000   0.000  -0.000  -0.000   4.248  -0.000  -0.000   7.919
 -0.000  -0.000   7.919   0.000  -0.000  14.774   0.000  -0.000
  0.000   0.001   0.000   7.919  -0.000   0.000  14.774  -0.000
  0.000   0.000  -0.000  -0.000   7.919  -0.000  -0.000  14.773
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001  -0.000  -0.000  -0.001   0.001  -0.000
 -2.060   0.880   0.001  -0.004   0.001   0.000   0.000  -0.000
  0.001   0.001   2.900  -0.003  -0.000  -0.649   0.000  -0.000
 -0.000  -0.004  -0.003   2.894   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.936  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   21777.12456-30446.29004 21425.23117    64.08688   -12.56221   111.28131
  Hartree 29105.87190-23201.80877 28854.14148    40.91931   -21.90868    75.99359
  E(xc)   -2180.90785 -2175.60397 -2181.45559     0.07839     0.00038     0.08890
  Local  -58360.72550 46440.93376-57893.12833  -102.56092    37.05720  -184.04620
  n-local  2991.65508  3027.97295  2967.73581     1.02545     0.73696     1.15354
  augment  -398.31962  -406.80181  -380.85670    -0.11784    -0.14947    -0.14347
  Kinetic  6812.47255  6495.50657  6951.77866    -3.70660    -2.62532    -3.98048
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total        9.5221312     -3.7403083      5.7975174     -0.2753385      0.5488547      0.3471925
  in kB        4.2236973     -1.6590750      2.5715838     -0.1221309      0.2434535      0.1540029
  external PRESSURE =       1.7120687 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.146E-01 0.273E+02 0.152E+01   -.225E-02 -.272E+02 -.160E+01   -.308E-01 -.513E-01 0.103E+00   0.124E-05 -.530E-04 0.281E-04
   0.493E-02 -.166E+02 0.163E+01   0.828E-02 0.165E+02 -.154E+01   -.310E-01 0.625E-01 -.102E+00   -.393E-06 0.150E-03 -.198E-04
   0.558E-01 0.272E+02 0.155E+01   -.376E-01 -.271E+02 -.144E+01   -.340E-01 -.598E-01 -.117E+00   -.368E-05 -.440E-04 0.857E-04
   0.527E-01 -.169E+02 0.656E+00   -.354E-01 0.168E+02 -.762E+00   -.336E-01 0.595E-01 0.116E+00   -.224E-05 0.129E-03 -.511E-04
   0.755E+00 -.120E+03 0.413E+01   -.133E+01 0.120E+03 -.113E+01   0.637E+00 0.819E+00 -.292E+01   -.551E-04 -.850E-03 0.120E-03
   0.944E+00 0.135E+03 0.138E+02   -.159E+01 -.134E+03 -.170E+02   0.781E+00 -.102E+01 0.311E+01   -.684E-04 0.755E-04 0.131E-04
   0.232E+01 -.118E+03 0.272E+02   -.285E+01 0.117E+03 -.301E+02   0.687E+00 0.101E+01 0.274E+01   0.364E-04 -.171E-03 0.241E-03
   0.222E+01 0.139E+03 -.113E+02   -.273E+01 -.138E+03 0.141E+02   0.569E+00 -.863E+00 -.260E+01   -.103E-03 0.472E-03 0.447E-03
   0.412E+00 0.119E+03 -.832E+00   -.405E+00 -.120E+03 0.111E+00   0.220E-01 0.819E+00 0.783E+00   -.108E-04 -.497E-03 -.616E-04
   0.248E+00 -.112E+03 0.101E+02   -.246E+00 0.112E+03 -.937E+01   0.476E-01 -.829E+00 -.807E+00   -.113E-04 0.194E-03 -.351E-04
   0.619E+00 0.117E+03 0.841E+01   -.630E+00 -.117E+03 -.757E+01   0.393E-01 0.904E+00 -.994E+00   -.104E-04 -.368E-03 -.146E-03
   0.544E+00 -.113E+03 -.231E+01   -.558E+00 0.114E+03 0.145E+01   0.331E-01 -.877E+00 0.997E+00   0.445E-05 0.197E-03 0.879E-04
   -.400E+00 -.597E+02 0.352E+01   0.396E+00 0.596E+02 -.351E+01   -.344E-01 0.612E-01 0.751E-01   -.256E-05 0.251E-03 -.369E-04
   -.358E+00 0.716E+02 0.160E+01   0.352E+00 -.715E+02 -.163E+01   -.353E-01 -.794E-01 -.545E-01   -.138E-05 -.300E-03 0.996E-06
   -.272E+00 -.577E+02 0.377E+01   0.268E+00 0.576E+02 -.373E+01   -.325E-01 -.511E-01 -.157E+00   -.493E-06 0.184E-03 -.558E-04
   -.298E+00 0.713E+02 0.375E+00   0.290E+00 -.713E+02 -.408E+00   -.299E-01 0.735E-01 0.163E+00   -.194E-05 -.249E-03 -.216E-04
   -.537E-03 0.272E+02 -.708E+00   0.133E-01 -.272E+02 0.603E+00   -.314E-01 -.556E-01 0.112E+00   0.299E-05 -.237E-04 0.840E-04
   -.899E-02 -.145E+02 0.342E+00   0.216E-01 0.144E+02 -.229E+00   -.307E-01 0.545E-01 -.117E+00   0.211E-05 -.364E-04 0.698E-04
   0.713E-02 0.272E+02 -.118E+01   0.607E-02 -.272E+02 0.128E+01   -.311E-01 -.578E-01 -.111E+00   0.159E-05 -.216E-04 0.193E-04
   0.248E-01 -.147E+02 0.116E+01   -.114E-01 0.147E+02 -.126E+01   -.308E-01 0.577E-01 0.110E+00   -.103E-05 0.331E-04 0.690E-04
   -.105E+00 -.108E+03 -.199E+02   -.470E+00 0.107E+03 0.227E+02   0.639E+00 0.926E+00 -.280E+01   -.522E-04 -.172E-03 0.475E-04
   0.700E+00 0.124E+03 0.143E+02   -.130E+01 -.123E+03 -.172E+02   0.654E+00 -.991E+00 0.280E+01   -.477E-04 0.458E-03 -.342E-03
   0.727E+00 -.116E+03 0.429E+01   -.132E+01 0.115E+03 -.712E+01   0.675E+00 0.943E+00 0.280E+01   -.608E-05 0.862E-04 -.295E-04
   0.141E+01 0.128E+03 -.996E+01   -.200E+01 -.127E+03 0.128E+02   0.669E+00 -.995E+00 -.276E+01   -.648E-04 0.340E-03 -.295E-03
   0.151E+00 0.114E+03 -.632E+01   -.162E+00 -.115E+03 0.551E+01   0.492E-01 0.953E+00 0.916E+00   -.441E-05 -.754E-05 -.436E-04
   -.503E-01 -.998E+02 0.566E+01   0.265E-01 0.101E+03 -.482E+01   0.646E-01 -.862E+00 -.960E+00   -.944E-05 0.214E-03 -.131E-03
   0.219E+00 0.116E+03 0.164E+01   -.235E+00 -.117E+03 -.796E+00   0.446E-01 0.939E+00 -.100E+01   -.414E-06 0.587E-04 -.324E-04
   0.374E+00 -.101E+03 -.651E+00   -.364E+00 0.102E+03 -.205E+00   0.604E-02 -.994E+00 0.101E+01   0.108E-04 0.239E-03 -.806E-04
   -.443E+00 -.559E+02 -.174E+01   0.443E+00 0.559E+02 0.170E+01   -.344E-01 -.750E-01 0.160E+00   -.162E-05 -.282E-04 -.104E-04
   -.381E+00 0.691E+02 0.425E+00   0.385E+00 -.691E+02 -.412E+00   -.402E-01 -.139E-01 -.967E-01   0.958E-06 -.383E-04 0.349E-04
   -.399E+00 -.570E+02 -.247E+01   0.399E+00 0.569E+02 0.250E+01   -.354E-01 -.811E-01 -.143E+00   0.283E-06 -.737E-04 0.280E-06
   -.326E+00 0.691E+02 0.833E+00   0.313E+00 -.691E+02 -.869E+00   -.283E-01 0.103E+00 0.173E+00   0.131E-05 -.138E-03 0.472E-04
   0.114E-01 0.273E+02 -.102E+01   0.583E-03 -.272E+02 0.907E+00   -.299E-01 -.586E-01 0.130E+00   0.206E-06 -.254E-04 -.113E-03
   -.354E-02 -.161E+02 -.177E+01   0.180E-01 0.161E+02 0.187E+01   -.317E-01 0.576E-01 -.113E+00   0.508E-06 -.466E-04 -.529E-04
   0.250E-01 0.272E+02 -.117E+00   -.127E-01 -.272E+02 0.213E+00   -.309E-01 -.500E-01 -.112E+00   0.129E-05 -.349E-04 -.109E-03
   0.114E-02 -.155E+02 -.205E+01   0.908E-02 0.155E+02 0.194E+01   -.290E-01 0.479E-01 0.127E+00   0.891E-06 -.975E-04 -.144E-04
   0.121E+01 -.133E+03 -.226E+02   -.181E+01 0.132E+03 0.254E+02   0.672E+00 0.107E+01 -.280E+01   -.270E-04 -.518E-03 0.126E-03
   0.125E+01 0.136E+03 0.672E+01   -.187E+01 -.135E+03 -.958E+01   0.698E+00 -.101E+01 0.282E+01   -.618E-04 0.695E-03 0.742E-04
   0.164E+01 -.136E+03 0.118E+02   -.221E+01 0.135E+03 -.146E+02   0.645E+00 0.102E+01 0.282E+01   -.275E-04 -.628E-03 0.537E-04
   0.154E+01 0.133E+03 -.215E+02   -.210E+01 -.132E+03 0.244E+02   0.612E+00 -.104E+01 -.283E+01   -.250E-04 0.602E-03 0.749E-04
   0.508E+00 0.121E+03 -.673E+01   -.509E+00 -.122E+03 0.590E+01   0.212E-01 0.914E+00 0.957E+00   -.112E-04 -.130E-03 0.156E-03
   0.164E+00 -.109E+03 -.173E+01   -.172E+00 0.110E+03 0.258E+01   0.399E-01 -.939E+00 -.983E+00   -.684E-05 0.126E-03 0.948E-04
   0.452E+00 0.121E+03 0.478E+01   -.450E+00 -.122E+03 -.390E+01   0.473E-01 0.103E+01 -.109E+01   0.133E-05 -.289E-03 0.119E-03
   0.615E-01 -.106E+03 -.115E+02   -.858E-01 0.107E+03 0.106E+02   0.607E-01 -.885E+00 0.980E+00   0.160E-05 0.139E-03 0.727E-04
   -.411E+00 -.614E+02 -.258E+01   0.407E+00 0.614E+02 0.254E+01   -.318E-01 -.444E-01 0.158E+00   -.418E-05 0.791E-04 0.659E-04
   -.383E+00 0.710E+02 -.158E+01   0.375E+00 -.710E+02 0.161E+01   -.301E-01 0.476E-01 -.137E+00   0.117E-05 -.826E-05 -.454E-04
   -.313E+00 -.619E+02 -.150E+00   0.308E+00 0.619E+02 0.188E+00   -.348E-01 -.772E-01 -.176E+00   0.186E-05 0.172E-03 0.337E-04
   -.354E+00 0.702E+02 -.230E+01   0.358E+00 -.702E+02 0.229E+01   -.381E-01 0.444E-01 0.139E+00   0.645E-05 0.577E-04 -.139E-05
   -.144E-01 0.271E+02 0.147E+01   0.267E-01 -.271E+02 -.159E+01   -.301E-01 -.401E-01 0.123E+00   -.845E-06 -.487E-04 0.328E-04
   -.180E-02 -.165E+02 0.167E+01   0.154E-01 0.164E+02 -.155E+01   -.301E-01 0.548E-01 -.123E+00   0.581E-06 0.150E-03 -.230E-04
   -.517E-01 0.272E+02 0.156E+01   0.619E-01 -.271E+02 -.145E+01   -.284E-01 -.639E-01 -.119E+00   0.417E-05 -.469E-04 0.855E-04
   -.494E-01 -.169E+02 0.651E+00   0.579E-01 0.168E+02 -.760E+00   -.269E-01 0.676E-01 0.117E+00   0.291E-05 0.133E-03 -.532E-04
   0.279E+01 -.123E+03 0.313E+00   -.339E+01 0.122E+03 0.252E+01   0.692E+00 0.105E+01 -.281E+01   -.280E-04 -.870E-03 0.145E-03
   0.233E+01 0.136E+03 0.196E+02   -.291E+01 -.135E+03 -.224E+02   0.699E+00 -.943E+00 0.278E+01   0.153E-04 0.257E-03 -.161E-04
   0.236E+01 -.113E+03 0.257E+02   -.293E+01 0.112E+03 -.287E+02   0.653E+00 0.103E+01 0.285E+01   0.100E-04 -.296E-03 0.144E-03
   0.240E+01 0.138E+03 -.920E+01   -.295E+01 -.137E+03 0.121E+02   0.568E+00 -.966E+00 -.283E+01   0.548E-04 0.875E-04 0.251E-03
   0.176E+00 0.118E+03 -.139E+01   -.206E+00 -.119E+03 0.489E+00   0.624E-01 0.933E+00 0.104E+01   0.668E-05 -.472E-03 -.497E-04
   0.261E+00 -.111E+03 0.106E+02   -.284E+00 0.111E+03 -.966E+01   0.635E-01 -.887E+00 -.102E+01   0.714E-05 0.206E-03 -.469E-04
   0.481E-01 0.117E+03 0.860E+01   -.425E-01 -.118E+03 -.773E+01   0.515E-01 0.914E+00 -.103E+01   0.137E-04 -.384E-03 -.148E-03
   0.649E-01 -.113E+03 -.233E+01   -.743E-01 0.114E+03 0.146E+01   0.343E-01 -.862E+00 0.101E+01   -.260E-05 0.189E-03 0.871E-04
   -.404E+00 -.592E+02 0.311E+01   0.392E+00 0.592E+02 -.318E+01   -.267E-01 -.871E-01 0.186E+00   0.397E-05 0.245E-03 -.283E-04
   -.478E+00 0.709E+02 0.205E+01   0.469E+00 -.709E+02 -.198E+01   -.302E-01 0.101E+00 -.184E+00   0.402E-05 -.292E-03 -.140E-04
   -.517E+00 -.576E+02 0.382E+01   0.506E+00 0.576E+02 -.377E+01   -.298E-01 -.461E-01 -.164E+00   0.312E-05 0.194E-03 -.536E-04
   -.558E+00 0.715E+02 0.435E+00   0.544E+00 -.715E+02 -.479E+00   -.273E-01 0.521E-01 0.155E+00   0.215E-05 -.256E-03 -.263E-04
   0.290E-02 0.272E+02 -.724E+00   0.101E-01 -.272E+02 0.615E+00   -.305E-01 -.531E-01 0.116E+00   -.240E-05 -.258E-04 0.830E-04
   0.108E-01 -.145E+02 0.332E+00   0.289E-02 0.144E+02 -.218E+00   -.306E-01 0.544E-01 -.118E+00   -.164E-05 -.372E-04 0.719E-04
   -.159E-02 0.273E+02 -.119E+01   0.158E-01 -.272E+02 0.129E+01   -.317E-01 -.627E-01 -.109E+00   -.154E-05 -.214E-04 0.199E-04
   -.202E-01 -.147E+02 0.117E+01   0.336E-01 0.147E+02 -.127E+01   -.306E-01 0.557E-01 0.112E+00   0.101E-05 0.360E-04 0.690E-04
   0.399E+01 -.111E+03 -.200E+02   -.458E+01 0.110E+03 0.229E+02   0.657E+00 0.104E+01 -.289E+01   0.516E-06 0.140E-04 -.654E-04
   0.289E+01 0.125E+03 0.147E+02   -.345E+01 -.125E+03 -.176E+02   0.612E+00 -.107E+01 0.284E+01   -.507E-05 0.536E-03 -.322E-03
   0.262E+01 -.112E+03 0.252E+01   -.322E+01 0.111E+03 -.538E+01   0.676E+00 0.981E+00 0.284E+01   -.795E-05 0.114E-03 -.416E-04
   0.203E+01 0.125E+03 -.830E+01   -.263E+01 -.125E+03 0.112E+02   0.671E+00 -.969E+00 -.282E+01   0.470E-04 0.166E-03 -.374E-03
   0.367E+00 0.115E+03 -.643E+01   -.386E+00 -.115E+03 0.559E+01   0.559E-01 0.957E+00 0.972E+00   0.258E-05 0.159E-05 -.416E-04
   0.452E+00 -.100E+03 0.537E+01   -.470E+00 0.101E+03 -.452E+01   0.818E-01 -.823E+00 -.979E+00   0.498E-05 0.229E-03 -.143E-03
   0.443E+00 0.116E+03 0.158E+01   -.433E+00 -.117E+03 -.731E+00   0.257E-01 0.944E+00 -.101E+01   0.272E-05 0.507E-04 -.324E-04
   0.349E+00 -.101E+03 -.626E+00   -.354E+00 0.101E+03 -.240E+00   0.294E-01 -.911E+00 0.100E+01   -.302E-05 0.230E-03 -.823E-04
   -.383E+00 -.558E+02 -.184E+01   0.364E+00 0.558E+02 0.179E+01   -.244E-01 -.132E+00 0.192E+00   0.350E-05 -.325E-04 -.100E-04
   -.383E+00 0.690E+02 0.406E+00   0.380E+00 -.689E+02 -.382E+00   -.347E-01 0.272E-01 -.118E+00   0.132E-05 -.338E-04 0.364E-04
   -.408E+00 -.569E+02 -.246E+01   0.397E+00 0.568E+02 0.249E+01   -.288E-01 -.701E-01 -.149E+00   0.185E-05 -.675E-04 0.246E-05
   -.548E+00 0.691E+02 0.952E+00   0.527E+00 -.691E+02 -.977E+00   -.202E-01 0.685E-01 0.151E+00   0.976E-06 -.145E-03 0.432E-04
   -.757E-02 0.272E+02 -.101E+01   0.232E-01 -.272E+02 0.896E+00   -.316E-01 -.528E-01 0.134E+00   -.195E-06 -.292E-04 -.116E-03
   0.766E-02 -.161E+02 -.175E+01   0.563E-02 0.161E+02 0.186E+01   -.300E-01 0.612E-01 -.115E+00   0.101E-06 -.481E-04 -.516E-04
   -.255E-01 0.272E+02 -.112E+00   0.378E-01 -.272E+02 0.215E+00   -.299E-01 -.462E-01 -.116E+00   -.995E-06 -.371E-04 -.106E-03
   0.746E-03 -.155E+02 -.205E+01   0.142E-01 0.154E+02 0.194E+01   -.318E-01 0.510E-01 0.124E+00   -.804E-06 -.935E-04 -.150E-04
   0.206E+01 -.133E+03 -.224E+02   -.266E+01 0.132E+03 0.253E+02   0.672E+00 0.112E+01 -.285E+01   -.157E-04 -.532E-03 0.117E-03
   0.175E+01 0.137E+03 0.724E+01   -.236E+01 -.136E+03 -.101E+02   0.702E+00 -.105E+01 0.283E+01   0.358E-05 0.682E-03 0.910E-04
   0.179E+01 -.135E+03 0.110E+02   -.238E+01 0.134E+03 -.139E+02   0.660E+00 0.100E+01 0.283E+01   -.802E-05 -.633E-03 0.520E-04
   0.213E+01 0.132E+03 -.213E+02   -.270E+01 -.131E+03 0.242E+02   0.600E+00 -.105E+01 -.284E+01   -.540E-06 0.480E-03 0.402E-04
   0.228E+00 0.121E+03 -.670E+01   -.226E+00 -.122E+03 0.586E+01   0.433E-01 0.898E+00 0.977E+00   0.143E-04 -.116E-03 0.158E-03
   0.458E+00 -.109E+03 -.157E+01   -.458E+00 0.110E+03 0.244E+01   0.387E-01 -.914E+00 -.101E+01   0.502E-05 0.128E-03 0.933E-04
   0.200E+00 0.121E+03 0.490E+01   -.216E+00 -.122E+03 -.399E+01   0.510E-01 0.973E+00 -.106E+01   -.600E-05 -.326E-03 0.124E-03
   0.436E+00 -.106E+03 -.117E+02   -.446E+00 0.106E+03 0.109E+02   0.436E-01 -.879E+00 0.982E+00   0.274E-06 0.144E-03 0.696E-04
   -.406E+00 -.613E+02 -.256E+01   0.388E+00 0.613E+02 0.251E+01   -.245E-01 -.788E-01 0.183E+00   0.569E-05 0.776E-04 0.652E-04
   -.477E+00 0.709E+02 -.149E+01   0.456E+00 -.709E+02 0.153E+01   -.212E-01 0.927E-01 -.164E+00   0.953E-06 -.950E-05 -.434E-04
   -.477E+00 -.619E+02 -.165E+00   0.472E+00 0.619E+02 0.207E+00   -.281E-01 -.690E-01 -.179E+00   0.818E-06 0.181E-03 0.389E-04
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 -----------------------------------------------------------------------------------------------
   0.542E+03 -.510E+00 0.400E+00   -.874E-12 -.270E-12 -.384E-12   -.542E+03 0.760E+00 -.372E+00   -.190E-01 -.934E-02 0.198E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.017829      0.001576      0.014325
      0.00000     12.39458      3.05075        -0.017173      0.008192     -0.014224
      1.93346     10.46111      5.78509        -0.015198     -0.006115     -0.014595
      1.93346     12.39458      1.68358        -0.015669      0.008179      0.010274
     -0.07409     18.08082      4.45964         0.063470      0.114806      0.079382
     -0.07634      4.77717      3.01066         0.132206     -0.190512     -0.062615
      1.85803     18.08096      5.76944         0.154699      0.043309     -0.075515
      1.85929      4.77580      1.69947         0.063479      0.034288      0.159852
     -0.06076      6.61697      4.44200         0.030223      0.133606      0.060375
     -0.05880     16.23991      3.03039         0.050358     -0.155828     -0.056482
      1.87426      6.62183      5.77611         0.028931      0.153215     -0.153219
      1.87611     16.23243      1.69548         0.020258     -0.129927      0.139744
      0.00000     14.32804      4.41792        -0.038240     -0.012251      0.083315
      0.00000      8.52765      3.05075        -0.040837      0.020510     -0.081973
      1.93346     14.32804      5.78509        -0.035958     -0.088962     -0.123499
      1.93346      8.52765      1.68358        -0.038038      0.099808      0.129777
      0.00000     10.46111      9.88659        -0.018015     -0.007007      0.006601
      0.00000     12.39458      8.51942        -0.017501      0.005947     -0.004346
      1.93346     10.46111     11.25376        -0.017251     -0.011285     -0.008823
      1.93346     12.39458      7.15225        -0.016838      0.007006      0.011535
     -0.07980     18.07853      9.91848         0.064234      0.135666      0.022927
     -0.07471      4.77570      8.49391         0.051708     -0.157362     -0.074544
      1.85258     18.08490     11.22551         0.082122      0.096843     -0.024026
      1.85565      4.77140      7.17926         0.076783     -0.095387      0.084361
     -0.05800      6.62037      9.90686         0.038833      0.175010      0.106461
     -0.05805     16.23281      8.50450         0.041467     -0.153659     -0.115271
      1.87660      6.61845     11.24368         0.028999      0.171278     -0.157352
      1.87762     16.23097      7.16870         0.017204     -0.168175      0.154941
      0.00000     14.32804      9.88659        -0.034548     -0.083574      0.117307
      0.00000      8.52765      8.51942        -0.035300      0.052439     -0.084307
      1.93346     14.32804     11.25376        -0.035494     -0.098337     -0.119744
      1.93346      8.52765      7.15225        -0.040652      0.101364      0.137340
      0.00000     10.46111     15.35526        -0.017277     -0.007717      0.016722
      0.00000     12.39458     13.98809        -0.016664      0.006836     -0.009226
      1.93346     10.46111      0.31642        -0.018015      0.001587     -0.016668
      1.93346     12.39458     12.62092        -0.018119      0.006911      0.019185
     -0.07592     18.07717     15.37903         0.070849      0.185495      0.036248
     -0.07514      4.77507     13.95899         0.081237     -0.181462     -0.042737
      1.85560     18.07984      0.28509         0.070656      0.144967     -0.043716
      1.85934      4.77004     12.64990         0.048086     -0.139957      0.047622
     -0.06009      6.62064     15.37070         0.020299      0.172656      0.129112
     -0.05828     16.23105     13.96965         0.033133     -0.155460     -0.126898
      1.87158      6.62389      0.30422         0.050616      0.173728     -0.208405
      1.87498     16.23410     12.63207         0.037122     -0.149178      0.135896
      0.00000     14.32804     15.35526        -0.035605     -0.085968      0.117082
      0.00000      8.52765     13.98809        -0.037914      0.073070     -0.109561
      1.93346     14.32804      0.31642        -0.039861     -0.089858     -0.137801
      1.93346      8.52765     12.62092        -0.033188      0.075714      0.131269
      3.86693     10.46111      4.41792        -0.017253      0.006223     -0.000817
      3.86693     12.39458      3.05075        -0.015900      0.004560     -0.000603
      5.80039     10.46111      5.78509        -0.017630     -0.006975     -0.014359
      5.80039     12.39458      1.68358        -0.017726      0.007412      0.008160
      3.78550     18.07084      4.44919         0.084356      0.194387      0.021458
      3.78137      4.78740      3.01861         0.116888     -0.133219     -0.042126
      5.71887     18.07725      5.76140         0.086975      0.101295     -0.079500
      5.72006      4.78301      1.71783         0.019461     -0.093676      0.055556
      3.80403      6.62752      4.43408         0.033318      0.131323      0.141393
      3.80773     16.22786      3.03412         0.040952     -0.122812     -0.120142
      5.73533      6.61922      5.77589         0.057730      0.148075     -0.162987
      5.74087     16.23248      1.69532         0.025468     -0.112694      0.140503
      3.86693     14.32804      4.41792        -0.038097     -0.100641      0.114350
      3.86693      8.52765      3.05075        -0.038640      0.115764     -0.115225
      5.80039     14.32804      5.78509        -0.039998     -0.090797     -0.122133
      5.80039      8.52765      1.68358        -0.039775      0.082862      0.110953
      3.86693     10.46111      9.88659        -0.016946     -0.007221      0.006475
      3.86693     12.39458      8.51942        -0.016308      0.006069     -0.004514
      5.80039     10.46111     11.25376        -0.016853     -0.010572     -0.008312
      5.80039     12.39458      7.15225        -0.016647      0.005353      0.010415
      3.78705     18.08222      9.92097         0.064263      0.165795     -0.020681
      3.78921      4.77563      8.49055         0.049032     -0.212762     -0.036195
      5.72049     18.08138     11.22541         0.079755      0.122993     -0.021019
      5.72397      4.77175      7.18621         0.074426     -0.107894      0.061484
      3.80798      6.62046      9.90213         0.037544      0.174015      0.129790
      3.80533     16.23175      8.51051         0.063841     -0.126052     -0.132532
      5.74104      6.61806     11.24266         0.036079      0.165992     -0.154964
      5.73961     16.22830      7.17222         0.024995     -0.112359      0.136138
      3.86693     14.32804      9.88659        -0.042103     -0.111437      0.137943
      3.86693      8.52765      8.51942        -0.037180      0.074518     -0.094126
      5.80039     14.32804     11.25376        -0.039881     -0.093144     -0.118588
      5.80039      8.52765      7.15225        -0.040370      0.087258      0.125954
      3.86693     10.46111     15.35526        -0.015395     -0.007669      0.015396
      3.86693     12.39458     13.98809        -0.016146      0.006394     -0.007753
      5.80039     10.46111      0.31642        -0.016986      0.002812     -0.013164
      5.80039     12.39458     12.62092        -0.016269      0.004310      0.017806
      3.78944     18.07635     15.38400         0.068484      0.227945      0.000495
      3.79110      4.77718     13.95714         0.084740     -0.208996     -0.024519
      5.72459     18.07955      0.28250         0.068132      0.162552     -0.036546
      5.72749      4.77044     12.65070         0.039017     -0.146420      0.044171
      3.80341      6.62287     15.36870         0.046301      0.168024      0.137394
      3.80648     16.23073     13.97318         0.039477     -0.144450     -0.142958
      5.73731      6.62279      0.30060         0.036048      0.143649     -0.158417
      5.73986     16.23221     12.63539         0.034724     -0.132824      0.126634
      3.86693     14.32804     15.35526        -0.041360     -0.099313      0.127409
      3.86693      8.52765     13.98809        -0.041203      0.094076     -0.120030
      5.80039     14.32804      0.31642        -0.031978     -0.088978     -0.137240
      5.80039      8.52765     12.62092        -0.038331      0.067914      0.128190
      7.11382     24.97311      8.65748        -1.246725      0.040287     -0.013041
     -0.00100      3.21906      3.67692         0.412084      0.239143      0.168201
      1.94601      3.26410      0.95502        -0.519795     -0.620904      0.262838
     -0.00328      3.25247      9.22636        -0.035072     -0.217352     -0.051164
      1.92621      3.25951      6.42553        -0.071965     -0.216625      0.073601
     -0.00413      3.25500     14.69994         0.086063     -0.076912     -0.017991
      1.93348      3.25043     11.90976        -0.008575     -0.148835      0.058220
      3.86301      3.27022      3.75926         0.077077     -0.119470     -0.003737
      5.79882      3.25360      1.00143        -0.177083     -0.344779      0.095081
      3.86828      3.25530      9.23141         0.158762     -0.010643      0.004752
      5.80632      3.24924      6.45466        -0.019983     -0.179634      0.062168
      3.86807      3.25775     14.70150         0.178498      0.017911     -0.001948
      5.80374      3.24694     11.91773         0.010302     -0.128454      0.052309
      0.00426     19.62453      3.76852        -0.022491      0.129445      0.047347
      1.95466     19.59362      6.52181        -0.046301      0.113481     -0.092433
     -0.00794     19.59384      9.16979         0.043573      0.130070      0.039400
      1.92666     19.59571     11.98118        -0.040566      0.201275     -0.084653
     -0.00290     19.59742     14.63611         0.101061      0.037559      0.037513
      1.92607     19.59823      1.02938        -0.000972      0.133135     -0.057113
      3.86323     19.58962      3.70158         0.118675     -0.011508      0.032467
      5.79680     19.61012      6.47627         0.024931      0.115467     -0.059998
      3.87170     19.59865      9.17149         0.169525     -0.004035      0.025461
      5.79617     19.60206     11.96446         0.005416      0.151846     -0.070546
      3.86386     19.59559     14.63700         0.194744     -0.045341      0.015752
      5.80395     19.60279      1.01647         0.035678      0.091091     -0.051706
      7.03763      2.64300      3.33824        -0.460537     -0.262915      0.008606
      1.23268      2.66927      1.29720         0.414375      0.378365     -0.444309
      7.02991      2.64795      8.91376        -0.000367      0.139760      0.224145
      1.22868      2.65238      6.74060         0.010080      0.116182     -0.236973
      7.02647      2.65277     14.40110        -0.129148      0.025760      0.169402
      1.22036      2.65409     12.20471        -0.042189      0.077235     -0.215605
      3.15333      2.66908      3.47559        -0.141441      0.003120      0.184004
      5.05765      2.67037      1.26803         0.129080      0.220610     -0.277814
      3.15828      2.65410      8.95489        -0.206332     -0.033787      0.152195
      5.07924      2.65971      6.72953        -0.028421      0.087017     -0.226679
      3.15781      2.65862     14.42230        -0.220210     -0.048275      0.143209
      5.08194      2.65644     12.20128        -0.061758      0.065363     -0.206717
      7.02634     20.19812      4.10897        -0.055816     -0.012490     -0.214549
      1.26057     20.19256      6.19034        -0.071157      0.021906      0.224493
      7.03806     20.20355      9.49178        -0.088591     -0.035884     -0.187465
      1.23455     20.20654     11.66371        -0.017426     -0.096347      0.229891
      7.02396     20.19489     14.93385        -0.150566      0.002425     -0.167173
      1.22202     20.19811      0.72121        -0.058342     -0.064605      0.207760
      3.15243     20.18463      3.99123        -0.182920      0.046901     -0.169928
      5.04963     20.17876      6.21716        -0.091075     -0.036423      0.204765
      3.15616     20.19835      9.43607        -0.215436      0.044377     -0.159485
      5.07528     20.19278     11.67804        -0.055888     -0.068037      0.214777
      3.15368     20.19398     14.91648        -0.235185      0.057204     -0.137270
      5.08359     20.19408      0.73332        -0.082586     -0.043314      0.203900
      6.37951     27.07064     10.52742         0.035236     -0.044648      0.009101
      5.73939     26.14752     11.90189        -0.092182      0.011764      0.042872
      7.50193     26.23711     11.64163        -0.064311      0.003745      0.018626
      7.30629     23.47022     11.54994        -0.113844      0.011756     -0.009550
      5.57278     23.79164     11.82359        -0.084981     -0.006245      0.035319
      6.08002     22.88270     10.38580         0.035699      0.035208      0.002283
      6.15840     27.19223      7.09211         0.061144      0.183672      0.156295
      6.86893     26.42515      5.63675        -0.187898      0.011269      0.165098
      5.09594     26.39803      5.90507         0.140315      0.052481      0.098554
      4.93058     24.00128      5.83116         0.147077     -0.081655      0.114810
      6.68388     23.73822      5.56098        -0.204877      0.012115      0.188027
      5.86185     22.99693      6.97115         0.035932     -0.217313      0.161320
      0.18715     26.19337      8.63183         0.435000      0.400414     -0.006468
      0.02265     23.66043      8.55537         0.368858     -0.427578     -0.032337
      6.42092     24.96801     10.28926         0.224803      0.018516     -0.766681
      6.17614     25.07987      7.15977         0.403271     -0.051385      0.700825
      6.52040     26.15745     11.12535         0.086013     -0.044429     -0.065715
      6.34731     23.72474     11.04283         0.139063     -0.003430     -0.017333
      6.07761     26.33565      6.42189        -0.087183     -0.484098     -0.380604
      5.90703     23.89349      6.35261        -0.010970      0.522787     -0.403122
 -----------------------------------------------------------------------------------
    total drift:                               -0.101009      0.240787      0.047731


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -895.7641686682 eV

  energy  without entropy=     -895.7779889192  energy(sigma->0) =     -895.76877542
 
 d Force = 0.1403111E+00[ 0.109E+00, 0.172E+00]  d Energy = 0.1398770E+00 0.434E-03
 d Force =-0.7706052E+02[-0.768E+02,-0.773E+02]  d Ewald  =-0.7706075E+02 0.226E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.139877  1 .order   -0.140311   -0.171884   -0.108738
  (g-gl).g = 0.866E+00      g.g   = 0.698E+00  gl.gl    = 0.877E+00
 g(Force)  = 0.698E+00   g(Stress)= 0.000E+00 ortho     =-0.989E-02
 gamma     =   0.98838
 trial     =   0.24991
 opt step  =   0.74012  (harmonic =   0.68024) maximal distance =0.07968373
 next E    =  -895.867541   (d E  =  -0.24325)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1875054E+00  (-0.8334912E+01)
 number of electron     596.0000130 magnetization 
 augmentation part       -4.8020837 magnetization 

  free energy =  -0.895576655446E+03  energy without entropy=  -0.895590006945E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2846935E+00  (-0.3122556E+00)
 number of electron     596.0000128 magnetization 
 augmentation part       -4.8532356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9249
  0.9249

  free energy =  -0.895861348993E+03  energy without entropy=  -0.895874708566E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.3684780E-02  (-0.5482002E-02)
 number of electron     596.0000128 magnetization 
 augmentation part       -4.8543547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5493
  1.0271  2.0714

  free energy =  -0.895857664213E+03  energy without entropy=  -0.895871045412E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4130471E-02  (-0.5071341E-02)
 number of electron     596.0000128 magnetization 
 augmentation part       -4.8886474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3858
  2.2805  0.9384  0.9384

  free energy =  -0.895861794684E+03  energy without entropy=  -0.895875220582E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4745397E-03  (-0.1395625E-02)
 number of electron     596.0000128 magnetization 
 augmentation part       -4.8789775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3196
  2.4073  0.8622  1.0045  1.0045

  free energy =  -0.895862269224E+03  energy without entropy=  -0.895875683874E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1316238E-03  (-0.2503702E-03)
 number of electron     596.0000128 magnetization 
 augmentation part       -4.8668256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3211
  2.4111  1.0541  1.0541  1.0432  1.0432

  free energy =  -0.895862400848E+03  energy without entropy=  -0.895875808079E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.7822103E-04  (-0.2531655E-04)
 number of electron     596.0000128 magnetization 
 augmentation part       -4.8677207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3880
  2.5725  1.7429  1.0223  1.0223  1.1398  0.8285

  free energy =  -0.895862479069E+03  energy without entropy=  -0.895875883509E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1276525E-03  (-0.2183768E-04)
 number of electron     596.0000128 magnetization 
 augmentation part       -4.8689149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3346
  2.6235  1.6310  0.9509  0.9509  1.2293  1.0263  0.9299

  free energy =  -0.895862606721E+03  energy without entropy=  -0.895876012618E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4826849E-04  (-0.3760655E-05)
 number of electron     596.0000128 magnetization 
 augmentation part       -4.8690068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3536
  2.6550  1.9977  1.0103  1.0103  1.1560  1.1560  0.9272  0.9162

  free energy =  -0.895862654990E+03  energy without entropy=  -0.895876061420E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.4703763E-04  (-0.2952796E-05)
 number of electron     596.0000128 magnetization 
 augmentation part       -4.8682433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3174
  2.7005  2.0188  1.2246  1.2246  0.9807  0.9807  0.9073  0.9097  0.9097

  free energy =  -0.895862702027E+03  energy without entropy=  -0.895876108182E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2993422E-04  (-0.4854026E-06)
 number of electron     596.0000128 magnetization 
 augmentation part       -4.8681317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4151
  2.8899  2.5026  1.4331  1.4331  0.9892  0.9892  0.9165  0.9165  1.0403  1.0403

  free energy =  -0.895862731962E+03  energy without entropy=  -0.895876138235E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.4034465E-04  (-0.9895695E-06)
 number of electron     596.0000128 magnetization 
 augmentation part       -4.8679248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4070
  3.2231  2.5217  1.6070  1.0033  1.0033  0.9926  0.9926  1.2349  1.1087  0.9710
  0.8191

  free energy =  -0.895862772306E+03  energy without entropy=  -0.895876178856E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.1334946E-04  (-0.3274626E-06)
 number of electron     596.0000128 magnetization 
 augmentation part       -4.8680290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4254
  3.4324  2.5395  1.8392  1.0904  1.0904  1.0127  1.0127  1.1474  1.1474  1.0012
  0.8957  0.8957

  free energy =  -0.895862785656E+03  energy without entropy=  -0.895876192468E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.1133446E-04  (-0.2483084E-06)
 number of electron     596.0000128 magnetization 
 augmentation part       -4.8682491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4991
  3.8903  2.5349  2.0326  1.4489  1.4489  1.1845  1.1845  1.0111  1.0111  0.9887
  0.9887  0.8819  0.8819

  free energy =  -0.895862796990E+03  energy without entropy=  -0.895876203965E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1457471E-04  (-0.3352010E-06)
 number of electron     596.0000128 magnetization 
 augmentation part       -4.8683014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4644
  4.0088  2.5754  2.0275  1.5183  1.5183  1.0531  1.0531  1.0518  1.0518  1.0066
  1.0066  0.9103  0.9103  0.8098

  free energy =  -0.895862811565E+03  energy without entropy=  -0.895876218575E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(  16)  ---------------------------------------



 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.3480767E-05  (-0.1177024E-06)
 number of electron     596.0000128 magnetization 
 augmentation part       -4.8683014 magnetization 

  free energy =  -0.895862815046E+03  energy without entropy=  -0.895876222046E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.2338       2 -87.2343       3 -87.2320       4 -87.2317       5 -87.3197
       6 -87.3081       7 -87.3049       8 -87.2945       9 -87.1040      10 -87.1080
      11 -87.0872      12 -87.0904      13 -87.2303      14 -87.2305      15 -87.2229
      16 -87.2229      17 -87.2291      18 -87.2292      19 -87.2301      20 -87.2309
      21 -87.3186      22 -87.3189      23 -87.3169      24 -87.3181      25 -87.0955
      26 -87.0887      27 -87.0914      28 -87.0844      29 -87.2163      30 -87.2240
      31 -87.2162      32 -87.2208      33 -87.2293      34 -87.2283      35 -87.2312
      36 -87.2290      37 -87.3129      38 -87.3163      39 -87.3127      40 -87.3165
      41 -87.0884      42 -87.0895      43 -87.0802      44 -87.0905      45 -87.2207
      46 -87.2190      47 -87.2214      48 -87.2206      49 -87.2282      50 -87.2282
      51 -87.2321      52 -87.2316      53 -87.3004      54 -87.2962      55 -87.3107
      56 -87.2961      57 -87.0839      58 -87.0856      59 -87.0904      60 -87.0929
      61 -87.2171      62 -87.2181      63 -87.2239      64 -87.2221      65 -87.2288
      66 -87.2290      67 -87.2296      68 -87.2307      69 -87.3221      70 -87.3148
      71 -87.3200      72 -87.3128      73 -87.0931      74 -87.0847      75 -87.0923
      76 -87.0872      77 -87.2134      78 -87.2225      79 -87.2188      80 -87.2230
      81 -87.2288      82 -87.2292      83 -87.2300      84 -87.2294      85 -87.3106
      86 -87.3162      87 -87.3112      88 -87.3159      89 -87.0843      90 -87.0885
      91 -87.0828      92 -87.0902      93 -87.2216      94 -87.2154      95 -87.2237
      96 -87.2214      97 -87.3789      98 -74.3601      99 -74.3256     100 -74.3060
     101 -74.3184     102 -74.2975     103 -74.3145     104 -74.2968     105 -74.3324
     106 -74.3025     107 -74.3167     108 -74.3002     109 -74.3136     110 -74.3085
     111 -74.3172     112 -74.3044     113 -74.3048     114 -74.2924     115 -74.3041
     116 -74.2781     117 -74.3116     118 -74.3082     119 -74.3095     120 -74.2898
     121 -74.2944     122 -38.2609     123 -38.4232     124 -38.5270     125 -38.5122
     126 -38.5709     127 -38.5165     128 -38.5820     129 -38.4972     130 -38.6018
     131 -38.5181     132 -38.6044     133 -38.5216     134 -38.4724     135 -38.4596
     136 -38.5654     137 -38.5035     138 -38.5613     139 -38.5054     140 -38.5605
     141 -38.5368     142 -38.5923     143 -38.5189     144 -38.5942     145 -38.5025
     146 -36.0084     147 -35.8382     148 -35.5886     149 -35.5948     150 -35.8847
     151 -36.0904     152 -36.2116     153 -35.3709     154 -35.6067     155 -35.6037
     156 -35.3809     157 -36.2119     158 -34.7252     159 -34.7205     160 -66.9706
     161 -66.9701     162 -53.1149     163 -53.1440     164 -53.1136     165 -53.1095
 
 
 
 E-fermi :   2.0371     XC(G=0):  -6.8281     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7453      2.00000
      2     -18.7411      2.00000
      3     -18.7017      2.00000
      4     -18.6999      2.00000
      5     -18.6971      2.00000
      6     -18.6938      2.00000
      7     -18.5906      2.00000
      8     -18.5901      2.00000
      9     -18.5835      2.00000
     10     -18.5794      2.00000
     11     -18.5764      2.00000
     12     -18.5753      2.00000
     13     -18.5736      2.00000
     14     -18.5724      2.00000
     15     -18.5699      2.00000
     16     -18.5670      2.00000
     17     -18.5658      2.00000
     18     -18.5613      2.00000
     19     -18.5316      2.00000
     20     -18.5276      2.00000
     21     -18.5190      2.00000
     22     -18.5107      2.00000
     23     -18.4749      2.00000
     24     -18.4671      2.00000
     25     -16.2851      2.00000
     26     -16.0989      2.00000
     27     -11.4994      2.00000
     28     -11.4513      2.00000
     29      -9.8807      2.00000
     30      -9.6057      2.00000
     31      -9.5962      2.00000
     32      -9.4136      2.00000
     33      -9.4119      2.00000
     34      -9.1545      2.00000
     35      -9.1514      2.00000
     36      -9.0562      2.00000
     37      -9.0081      2.00000
     38      -8.6756      2.00000
     39      -8.6725      2.00000
     40      -8.3969      2.00000
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    239      -0.6705      2.00000
    240      -0.6687      2.00000
    241      -0.6606      2.00000
    242      -0.6591      2.00000
    243      -0.6016      2.00000
    244      -0.5998      2.00000
    245      -0.5954      2.00000
    246      -0.5950      2.00000
    247      -0.5565      2.00000
    248      -0.5515      2.00000
    249      -0.5331      2.00000
    250      -0.5285      2.00000
    251      -0.4391      2.00000
    252      -0.4282      2.00000
    253      -0.1916      2.00000
    254      -0.1914      2.00000
    255      -0.1895      2.00000
    256      -0.1892      2.00000
    257      -0.1100      2.00000
    258      -0.1094      2.00000
    259      -0.1050      2.00000
    260      -0.1041      2.00000
    261      -0.0311      2.00000
    262      -0.0211      2.00000
    263      -0.0201      2.00000
    264      -0.0146      2.00000
    265      -0.0137      2.00000
    266      -0.0110      2.00000
    267       0.0986      2.00000
    268       0.1026      2.00000
    269       0.2539      2.00000
    270       0.2559      2.00000
    271       0.2679      2.00000
    272       0.2682      2.00000
    273       0.3660      2.00000
    274       0.3762      2.00000
    275       0.3841      2.00000
    276       0.3883      2.00000
    277       0.4141      2.00000
    278       0.4250      2.00000
    279       0.4600      2.00000
    280       0.4632      2.00000
    281       0.4739      2.00000
    282       0.4766      2.00000
    283       0.6852      2.00000
    284       0.6871      2.00000
    285       0.6978      2.00000
    286       0.7004      2.00000
    287       0.9254      2.00000
    288       1.0199      2.00000
    289       1.0207      2.00000
    290       1.0238      2.00000
    291       1.0253      2.00000
    292       1.0360      2.00000
    293       1.0407      2.00000
    294       1.0640      2.00000
    295       1.0672      2.00000
    296       1.0718      2.00000
    297       1.0746      2.00000
    298       1.0754      2.00000
    299       2.9555     -0.00000
    300       2.9605     -0.00000
    301       3.1939     -0.00000
    302       3.1952     -0.00000
    303       3.5882     -0.00000
    304       3.5967     -0.00000
    305       3.6240     -0.00000
    306       3.6309     -0.00000
    307       3.6953     -0.00000
    308       3.6989     -0.00000
    309       3.7013     -0.00000
    310       3.7028     -0.00000
    311       3.8521     -0.00000
    312       3.8526     -0.00000
    313       3.8537     -0.00000
    314       3.8559     -0.00000
    315       4.0705     -0.00000
    316       4.0811     -0.00000
    317       4.0820     -0.00000
    318       4.0845     -0.00000
    319       4.1006     -0.00000
    320       4.1072     -0.00000
    321       4.1104     -0.00000
    322       4.1106     -0.00000
    323       4.1130     -0.00000
    324       4.1167     -0.00000
    325       4.3121     -0.00000
    326       4.3157     -0.00000
    327       4.3189     -0.00000
    328       4.3236     -0.00000
    329       4.5742     -0.00000
    330       4.5760     -0.00000
    331       4.5803     -0.00000
    332       4.5837     -0.00000
    333       4.6335     -0.00000
    334       4.6354     -0.00000
    335       4.6632     -0.00000
    336       4.6645     -0.00000
    337       4.7606     -0.00000
    338       4.7836     -0.00000
    339       4.8378     -0.00000
    340       4.8477     -0.00000
    341       4.9069     -0.00000
    342       4.9091     -0.00000
    343       4.9140     -0.00000
    344       4.9144     -0.00000
    345       4.9562     -0.00000
    346       4.9603     -0.00000
    347       4.9679     -0.00000
    348       4.9697     -0.00000
    349       5.1045     -0.00000
    350       5.1114     -0.00000
    351       5.1543     -0.00000
    352       5.2560     -0.00000
    353       5.2564     -0.00000
    354       5.2599     -0.00000
    355       5.2604     -0.00000
    356       5.2678     -0.00000
    357       5.2701     -0.00000
    358       5.2709     -0.00000
    359       5.2763     -0.00000
    360       5.3396     -0.00000
    361       5.4161     -0.00000
    362       5.4233     -0.00000
    363       5.4455     -0.00000
    364       5.4491     -0.00000
    365       5.4520     -0.00000
    366       5.4529     -0.00000
    367       5.4611     -0.00000
    368       5.5070     -0.00000
    369       5.5109     -0.00000
    370       5.5266     -0.00000
    371       5.5309     -0.00000
    372       5.5350     -0.00000
    373       5.5410     -0.00000
    374       5.5556     -0.00000
    375       5.5642     -0.00000
    376       5.5790     -0.00000
    377       5.6805     -0.00000
    378       5.7152     -0.00000
    379       5.7359     -0.00000
    380       5.7398     -0.00000
    381       5.7530     -0.00000
    382       5.7556     -0.00000
    383       5.7630     -0.00000
    384       5.7685     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.882  26.347  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.347  36.767  -0.000   0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.000   4.248   0.000  -0.000   7.920   0.000  -0.000
  0.000   0.000   0.000   4.248  -0.000   0.000   7.920  -0.000
  0.000   0.000  -0.000  -0.000   4.248  -0.000  -0.000   7.919
 -0.000  -0.000   7.920   0.000  -0.000  14.774   0.000  -0.000
  0.000   0.001   0.000   7.920  -0.000   0.000  14.775  -0.000
  0.000   0.000  -0.000  -0.000   7.919  -0.000  -0.000  14.774
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001  -0.000  -0.000  -0.001   0.001  -0.000
 -2.060   0.880   0.001  -0.005   0.001   0.000   0.000  -0.000
  0.001   0.001   2.900  -0.003  -0.000  -0.649   0.000  -0.000
 -0.000  -0.005  -0.003   2.894   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.936  -0.000  -0.000  -0.654
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   21982.40366-30662.13005 21585.42534    63.07575   -15.33879   109.00971
  Hartree 29274.34333-23391.81318 29026.03909    40.92495   -22.17128    75.11541
  E(xc)   -2180.15043 -2175.39694 -2181.35566     0.07974     0.02121     0.09597
  Local  -58717.84741 46842.65691-58238.80898  -101.88704    39.82821  -181.24049
  n-local  2989.01248  3029.91096  2969.77533     1.06700     0.37785     1.09563
  augment  -399.30736  -406.78770  -380.11320    -0.10631    -0.13707    -0.13072
  Kinetic  6794.63540  6498.21950  6960.95684    -3.71821    -2.63594    -4.04070
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total        5.4406915     -2.9894771      4.2697637     -0.5641230     -0.0558277     -0.0951983
  in kB        2.4133078     -1.3260315      1.8939236     -0.2502260     -0.0247633     -0.0422268
  external PRESSURE =       0.9937333 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.251E-01 0.273E+02 0.152E+01   -.123E-01 -.272E+02 -.162E+01   -.313E-01 -.449E-01 0.110E+00   -.148E-05 -.254E-04 0.715E-05
   0.122E-01 -.165E+02 0.163E+01   0.183E-02 0.165E+02 -.153E+01   -.317E-01 0.616E-01 -.107E+00   -.420E-06 -.189E-04 0.737E-05
   0.559E-01 0.272E+02 0.154E+01   -.389E-01 -.271E+02 -.144E+01   -.335E-01 -.597E-01 -.118E+00   -.371E-05 -.551E-05 0.525E-05
   0.510E-01 -.168E+02 0.671E+00   -.337E-01 0.168E+02 -.780E+00   -.339E-01 0.595E-01 0.117E+00   -.122E-05 -.191E-04 -.227E-06
   0.146E+01 -.123E+03 0.292E+01   -.202E+01 0.122E+03 -.231E-01   0.640E+00 0.998E+00 -.279E+01   -.567E-04 -.423E-04 0.149E-03
   0.275E+01 0.135E+03 0.166E+02   -.334E+01 -.135E+03 -.196E+02   0.739E+00 -.561E+00 0.270E+01   -.161E-03 0.111E-02 -.582E-03
   0.330E+01 -.120E+03 0.277E+02   -.379E+01 0.119E+03 -.305E+02   0.702E+00 0.131E+01 0.270E+01   0.607E-04 0.544E-03 0.304E-03
   0.274E+01 0.142E+03 -.113E+02   -.327E+01 -.141E+03 0.140E+02   0.634E+00 -.123E+01 -.266E+01   -.105E-04 0.205E-03 -.650E-04
   0.557E+00 0.120E+03 -.112E+01   -.547E+00 -.121E+03 0.324E+00   0.130E-01 0.814E+00 0.957E+00   -.182E-04 -.303E-04 -.788E-04
   0.271E+00 -.112E+03 0.105E+02   -.268E+00 0.113E+03 -.967E+01   0.518E-01 -.821E+00 -.967E+00   -.419E-05 0.876E-04 -.190E-04
   0.430E+00 0.117E+03 0.870E+01   -.457E+00 -.118E+03 -.780E+01   0.735E-01 0.809E+00 -.119E+01   -.112E-04 -.360E-04 -.709E-04
   0.357E+00 -.114E+03 -.266E+01   -.381E+00 0.115E+03 0.174E+01   0.684E-01 -.819E+00 0.119E+01   -.536E-06 0.108E-03 0.968E-05
   -.394E+00 -.597E+02 0.330E+01   0.386E+00 0.596E+02 -.334E+01   -.309E-01 -.303E-01 0.141E+00   -.268E-05 -.327E-05 0.798E-06
   -.337E+00 0.716E+02 0.184E+01   0.329E+00 -.715E+02 -.182E+01   -.327E-01 0.260E-01 -.127E+00   -.697E-06 -.735E-04 0.508E-05
   -.287E+00 -.575E+02 0.398E+01   0.282E+00 0.576E+02 -.389E+01   -.312E-01 -.192E+00 -.257E+00   -.894E-06 -.175E-04 0.644E-05
   -.306E+00 0.713E+02 0.132E+00   0.291E+00 -.713E+02 -.224E+00   -.242E-01 0.219E+00 0.268E+00   -.109E-04 -.588E-04 0.780E-05
   0.275E-02 0.272E+02 -.719E+00   0.926E-02 -.272E+02 0.607E+00   -.311E-01 -.545E-01 0.116E+00   0.114E-06 0.310E-04 -.743E-05
   0.943E-03 -.144E+02 0.332E+00   0.125E-01 0.144E+02 -.215E+00   -.314E-01 0.524E-01 -.118E+00   -.169E-05 -.253E-04 0.814E-05
   0.680E-02 0.272E+02 -.119E+01   0.667E-02 -.272E+02 0.130E+01   -.313E-01 -.600E-01 -.112E+00   -.214E-05 0.294E-04 -.103E-04
   0.238E-01 -.147E+02 0.115E+01   -.101E-01 0.146E+02 -.125E+01   -.314E-01 0.575E-01 0.113E+00   -.233E-05 -.258E-04 0.174E-04
   0.606E+00 -.111E+03 -.205E+02   -.117E+01 0.110E+03 0.233E+02   0.648E+00 0.119E+01 -.280E+01   -.226E-04 0.177E-03 0.291E-04
   0.139E+01 0.127E+03 0.149E+02   -.199E+01 -.126E+03 -.177E+02   0.679E+00 -.128E+01 0.276E+01   -.230E-04 -.199E-03 0.199E-04
   0.158E+01 -.119E+03 0.496E+01   -.214E+01 0.118E+03 -.773E+01   0.680E+00 0.123E+01 0.278E+01   0.335E-04 0.494E-03 0.176E-03
   0.211E+01 0.130E+03 -.108E+02   -.267E+01 -.129E+03 0.136E+02   0.669E+00 -.131E+01 -.272E+01   0.220E-04 -.149E-03 -.735E-05
   0.163E+00 0.115E+03 -.676E+01   -.175E+00 -.116E+03 0.589E+01   0.536E-01 0.872E+00 0.111E+01   -.207E-05 -.671E-04 0.919E-05
   0.140E-01 -.101E+03 0.603E+01   -.361E-01 0.101E+03 -.513E+01   0.584E-01 -.750E+00 -.116E+01   -.718E-05 0.106E-03 -.313E-04
   0.199E+00 0.117E+03 0.201E+01   -.216E+00 -.118E+03 -.110E+01   0.488E-01 0.847E+00 -.120E+01   -.230E-05 -.849E-04 -.811E-06
   0.307E+00 -.102E+03 -.123E+01   -.306E+00 0.103E+03 0.297E+00   0.136E-01 -.927E+00 0.125E+01   0.172E-05 0.130E-03 0.197E-04
   -.432E+00 -.558E+02 -.204E+01   0.430E+00 0.559E+02 0.194E+01   -.311E-01 -.223E+00 0.269E+00   -.118E-05 -.382E-04 -.137E-04
   -.383E+00 0.691E+02 0.669E+00   0.384E+00 -.691E+02 -.604E+00   -.361E-01 0.115E+00 -.190E+00   -.903E-06 0.465E-04 -.135E-04
   -.418E+00 -.569E+02 -.222E+01   0.414E+00 0.569E+02 0.230E+01   -.311E-01 -.218E+00 -.244E+00   -.474E-05 -.424E-04 -.710E-06
   -.368E+00 0.690E+02 0.539E+00   0.351E+00 -.690E+02 -.634E+00   -.247E-01 0.245E+00 0.278E+00   -.634E-05 0.296E-04 -.275E-04
   0.171E-01 0.273E+02 -.102E+01   -.423E-02 -.272E+02 0.900E+00   -.309E-01 -.572E-01 0.131E+00   0.759E-06 -.404E-05 -.258E-05
   0.364E-03 -.161E+02 -.176E+01   0.144E-01 0.161E+02 0.187E+01   -.323E-01 0.545E-01 -.119E+00   0.465E-06 -.198E-04 -.132E-04
   0.279E-01 0.272E+02 -.108E+00   -.153E-01 -.272E+02 0.212E+00   -.312E-01 -.480E-01 -.117E+00   -.917E-06 -.187E-04 0.231E-05
   -.108E-02 -.155E+02 -.204E+01   0.109E-01 0.154E+02 0.193E+01   -.287E-01 0.476E-01 0.128E+00   -.162E-05 -.231E-04 -.119E-04
   0.189E+01 -.135E+03 -.231E+02   -.248E+01 0.134E+03 0.259E+02   0.684E+00 0.133E+01 -.277E+01   0.514E-05 0.321E-03 -.121E-03
   0.193E+01 0.139E+03 0.725E+01   -.254E+01 -.138E+03 -.101E+02   0.710E+00 -.126E+01 0.278E+01   -.132E-04 -.249E-03 0.625E-04
   0.242E+01 -.138E+03 0.126E+02   -.296E+01 0.137E+03 -.154E+02   0.646E+00 0.127E+01 0.275E+01   0.175E-04 0.246E-03 0.173E-04
   0.235E+01 0.136E+03 -.222E+02   -.289E+01 -.135E+03 0.251E+02   0.616E+00 -.128E+01 -.277E+01   0.990E-05 -.318E-03 -.311E-04
   0.511E+00 0.122E+03 -.716E+01   -.513E+00 -.123E+03 0.628E+01   0.321E-01 0.815E+00 0.115E+01   0.104E-05 -.115E-03 0.842E-04
   0.177E+00 -.110E+03 -.121E+01   -.185E+00 0.110E+03 0.214E+01   0.378E-01 -.852E+00 -.119E+01   0.207E-05 0.132E-03 -.423E-05
   0.443E+00 0.122E+03 0.527E+01   -.440E+00 -.123E+03 -.432E+01   0.546E-01 0.927E+00 -.130E+01   -.200E-04 -.112E-03 0.489E-04
   0.337E-01 -.107E+03 -.119E+02   -.627E-01 0.108E+03 0.109E+02   0.651E-01 -.797E+00 0.118E+01   -.583E-06 0.134E-03 0.394E-04
   -.411E+00 -.613E+02 -.281E+01   0.405E+00 0.613E+02 0.272E+01   -.286E-01 -.180E+00 0.253E+00   0.214E-05 -.348E-05 -.914E-05
   -.402E+00 0.710E+02 -.132E+01   0.388E+00 -.710E+02 0.141E+01   -.250E-01 0.189E+00 -.241E+00   0.214E-05 0.124E-04 0.305E-04
   -.360E+00 -.618E+02 0.119E+00   0.348E+00 0.619E+02 -.264E-01   -.303E-01 -.201E+00 -.268E+00   -.147E-05 -.271E-06 -.188E-05
   -.370E+00 0.702E+02 -.259E+01   0.369E+00 -.702E+02 0.252E+01   -.328E-01 0.181E+00 0.241E+00   -.354E-05 0.401E-04 0.902E-05
   -.246E-01 0.271E+02 0.147E+01   0.374E-01 -.271E+02 -.160E+01   -.309E-01 -.389E-01 0.127E+00   0.143E-05 -.178E-04 0.657E-05
   -.906E-02 -.164E+02 0.168E+01   0.227E-01 0.164E+02 -.155E+01   -.306E-01 0.514E-01 -.127E+00   0.367E-06 -.186E-04 0.795E-05
   -.522E-01 0.272E+02 0.156E+01   0.640E-01 -.271E+02 -.145E+01   -.301E-01 -.632E-01 -.119E+00   0.391E-05 -.433E-05 0.630E-05
   -.474E-01 -.168E+02 0.666E+00   0.567E-01 0.168E+02 -.777E+00   -.279E-01 0.666E-01 0.117E+00   0.133E-05 -.202E-04 0.161E-05
   0.345E+01 -.125E+03 -.476E+00   -.404E+01 0.124E+03 0.324E+01   0.697E+00 0.131E+01 -.278E+01   0.158E-04 0.172E-03 0.426E-04
   0.280E+01 0.139E+03 0.202E+02   -.335E+01 -.138E+03 -.230E+02   0.673E+00 -.124E+01 0.278E+01   0.693E-04 -.892E-04 0.201E-04
   0.293E+01 -.116E+03 0.261E+02   -.350E+01 0.115E+03 -.290E+02   0.631E+00 0.135E+01 0.282E+01   0.619E-04 0.761E-03 0.372E-03
   0.284E+01 0.140E+03 -.987E+01   -.337E+01 -.139E+03 0.127E+02   0.551E+00 -.113E+01 -.281E+01   0.563E-04 -.324E-03 -.239E-03
   0.110E+00 0.119E+03 -.187E+01   -.136E+00 -.120E+03 0.890E+00   0.634E-01 0.806E+00 0.127E+01   0.114E-04 -.705E-04 -.346E-04
   0.262E+00 -.111E+03 0.110E+02   -.281E+00 0.112E+03 -.101E+02   0.597E-01 -.783E+00 -.125E+01   0.224E-05 0.924E-04 -.291E-04
   0.242E+00 0.118E+03 0.897E+01   -.222E+00 -.118E+03 -.804E+01   0.211E-01 0.828E+00 -.122E+01   0.190E-04 -.667E-04 -.835E-04
   0.271E+00 -.114E+03 -.268E+01   -.273E+00 0.115E+03 0.174E+01   0.913E-03 -.823E+00 0.120E+01   0.552E-05 0.116E-03 0.138E-04
   -.442E+00 -.590E+02 0.278E+01   0.427E+00 0.590E+02 -.292E+01   -.226E-01 -.242E+00 0.298E+00   0.266E-05 -.105E-04 0.298E-05
   -.531E+00 0.708E+02 0.240E+01   0.518E+00 -.708E+02 -.227E+01   -.247E-01 0.257E+00 -.298E+00   0.430E-06 -.380E-04 -.378E-05
   -.522E+00 -.576E+02 0.397E+01   0.510E+00 0.576E+02 -.388E+01   -.263E-01 -.168E+00 -.249E+00   0.246E-05 -.164E-04 0.846E-05
   -.575E+00 0.715E+02 0.221E+00   0.565E+00 -.715E+02 -.317E+00   -.265E-01 0.187E+00 0.249E+00   0.119E-04 -.554E-04 0.135E-04
   -.838E-03 0.272E+02 -.732E+00   0.151E-01 -.272E+02 0.619E+00   -.321E-01 -.541E-01 0.117E+00   0.160E-06 0.315E-04 -.583E-05
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 -----------------------------------------------------------------------------------------------
   0.565E+03 -.175E+01 0.197E+01   0.313E-12 0.824E-12 0.227E-12   -.565E+03 0.196E+01 -.190E+01   0.513E-02 0.358E-03 0.389E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.017822      0.002526      0.010106
      0.00000     12.39458      3.05075        -0.016989      0.007604     -0.011327
      1.93346     10.46111      5.78509        -0.015772     -0.003348     -0.012106
      1.93346     12.39458      1.68358        -0.015846      0.006400      0.007278
     -0.07562     18.07100      4.45428         0.078439      0.264143      0.099657
     -0.07747      4.78000      3.01705         0.154212      0.035017     -0.225003
      1.85322     18.07113      5.77038         0.214470      0.240728     -0.048972
      1.85619      4.78415      1.69723         0.104355     -0.181201      0.109221
     -0.06070      6.62386      4.43783         0.023731      0.120971      0.164384
     -0.05884     16.23208      3.03298         0.056134     -0.155721     -0.163511
      1.87296      6.63218      5.78145         0.048012      0.100106     -0.293128
      1.87495     16.22355      1.69083         0.045360     -0.101000      0.263135
      0.00000     14.32804      4.41792        -0.038056     -0.068533      0.109216
      0.00000      8.52765      3.05075        -0.040465      0.076000     -0.105650
      1.93346     14.32804      5.78509        -0.035483     -0.164994     -0.167441
      1.93346      8.52765      1.68358        -0.038514      0.179070      0.174787
      0.00000     10.46111      9.88659        -0.018337     -0.005364      0.004048
      0.00000     12.39458      8.51942        -0.017268      0.003760     -0.001773
      1.93346     10.46111     11.25376        -0.017120     -0.008877     -0.006091
      1.93346     12.39458      7.15225        -0.017006      0.005433      0.008876
     -0.08241     18.07041      9.91619         0.086048      0.308651     -0.021055
     -0.07785      4.78448      8.49762         0.081052     -0.352007     -0.069171
      1.84946     18.07632     11.22675         0.115185      0.297245      0.016417
      1.85240      4.77971      7.17658         0.101914     -0.298776      0.069432
     -0.05827      6.63048      9.90226         0.042560      0.131342      0.243184
     -0.05745     16.22153      8.50983         0.037101     -0.086458     -0.257018
      1.87611      6.62837     11.24906         0.032424      0.120218     -0.295613
      1.87747     16.22196      7.16232         0.015535     -0.138572      0.320173
      0.00000     14.32804      9.88659        -0.033106     -0.168416      0.163823
      0.00000      8.52765      8.51942        -0.034656      0.127653     -0.124624
      1.93346     14.32804     11.25376        -0.034358     -0.173625     -0.161155
      1.93346      8.52765      7.15225        -0.040926      0.181448      0.181929
      0.00000     10.46111     15.35526        -0.017343     -0.005760      0.013769
      0.00000     12.39458     13.98809        -0.016756      0.005696     -0.006947
      1.93346     10.46111      0.31642        -0.017896      0.003670     -0.013801
      1.93346     12.39458     12.62092        -0.018160      0.004906      0.016317
     -0.07895     18.06846     15.37665         0.091917      0.356905      0.020290
     -0.07822      4.78262     13.96156         0.099603     -0.350240     -0.034597
      1.85250     18.07135      0.28775         0.097917      0.322528     -0.035987
      1.85622      4.77757     12.64678         0.074186     -0.304919      0.055577
     -0.06126      6.63114     15.36537         0.030896      0.117168      0.268565
     -0.05809     16.22094     13.97464         0.030851     -0.104564     -0.270957
      1.87124      6.63446      0.30924         0.058409      0.115567     -0.357407
      1.87496     16.22451     12.62682         0.036849     -0.105967      0.274255
      0.00000     14.32804     15.35526        -0.034272     -0.164083      0.159094
      0.00000      8.52765     13.98809        -0.038679      0.152460     -0.153091
      1.93346     14.32804      0.31642        -0.041243     -0.159124     -0.175884
      1.93346      8.52765     12.62092        -0.033147      0.151198      0.174683
      3.86693     10.46111      4.41792        -0.017399      0.008364     -0.004192
      3.86693     12.39458      3.05075        -0.016240      0.002749      0.002633
      5.80039     10.46111      5.78509        -0.017581     -0.004644     -0.011921
      5.80039     12.39458      1.68358        -0.017880      0.005907      0.005582
      3.78306     18.06323      4.44822         0.107615      0.357385     -0.014687
      3.77991      4.79521      3.02042         0.126375     -0.325484     -0.013000
      5.71976     18.06798      5.76077         0.068182      0.333314     -0.046113
      5.72013      4.78800      1.71767         0.021478     -0.209026      0.047896
      3.80310      6.63902      4.42805         0.038251      0.054409      0.294160
      3.80701     16.21673      3.04012         0.040611     -0.048185     -0.267283
      5.73569      6.62813      5.78074         0.042241      0.103054     -0.290142
      5.74144     16.22467      1.69144        -0.000309     -0.096511      0.260300
      3.86693     14.32804      4.41792        -0.036557     -0.188085      0.162661
      3.86693      8.52765      3.05075        -0.036890      0.205118     -0.166344
      5.80039     14.32804      5.78509        -0.037494     -0.152864     -0.158873
      5.80039      8.52765      1.68358        -0.035934      0.153944      0.152758
      3.86693     10.46111      9.88659        -0.017109     -0.005185      0.003567
      3.86693     12.39458      8.51942        -0.016622      0.003915     -0.002003
      5.80039     10.46111     11.25376        -0.017121     -0.009025     -0.005659
      5.80039     12.39458      7.15225        -0.016883      0.004347      0.008186
      3.78441     18.07496      9.91966         0.091009      0.336243     -0.069771
      3.78593      4.78303      8.49449         0.070411     -0.386270     -0.039611
      5.71856     18.07341     11.22684         0.096945      0.308902      0.010155
      5.72131      4.77949      7.18482         0.082764     -0.288597      0.042396
      3.80728      6.63111      9.89689         0.041570      0.114422      0.274494
      3.80472     16.21997      8.51658         0.075467     -0.041004     -0.284581
      5.74065      6.62745     11.24760         0.028174      0.121435     -0.283923
      5.73979     16.22129      7.16615         0.022181     -0.094293      0.294544
      3.86693     14.32804      9.88659        -0.039830     -0.203833      0.188530
      3.86693      8.52765      8.51942        -0.035884      0.153362     -0.140208
      5.80039     14.32804     11.25376        -0.038240     -0.164082     -0.158281
      5.80039      8.52765      7.15225        -0.037461      0.155923      0.163338
      3.86693     10.46111     15.35526        -0.015697     -0.004806      0.012682
      3.86693     12.39458     13.98809        -0.016336      0.004422     -0.005397
      5.80039     10.46111      0.31642        -0.017521      0.004041     -0.011220
      5.80039     12.39458     12.62092        -0.016353      0.002524      0.014694
      3.78648     18.06826     15.38212         0.088501      0.387327     -0.008001
      3.78781      4.78460     13.96055         0.105652     -0.375721     -0.024914
      5.72199     18.07145      0.28512         0.089858      0.332354     -0.034087
      5.72431      4.77780     12.64837         0.057859     -0.300908      0.047562
      3.80371      6.63509     15.36257         0.035350      0.082334      0.298801
      3.80609     16.22063     13.97893         0.037797     -0.084792     -0.291401
      5.73748      6.63117      0.30705         0.035136      0.093938     -0.291503
      5.73990     16.22295     12.63046         0.035820     -0.095271      0.267880
      3.86693     14.32804     15.35526        -0.039947     -0.177905      0.173970
      3.86693      8.52765     13.98809        -0.036101      0.186435     -0.173871
      5.80039     14.32804      0.31642        -0.028510     -0.149028     -0.169569
      5.80039      8.52765     12.62092        -0.036591      0.141210      0.166239
      7.13341     24.97079      8.65953        -1.400803      0.097327     -0.192628
      0.02742      3.24334      3.69568        -0.918206     -1.092708     -0.282681
      1.96011      3.26821      0.94218        -0.402443     -0.272478      0.274988
      0.01090      3.25933      9.23878         0.021798      0.004925     -0.083352
      1.94156      3.26631      6.41206        -0.086029     -0.038962      0.139490
      0.00981      3.26133     14.71109         0.171995      0.154359     -0.042000
      1.94918      3.25741     11.89811        -0.042418     -0.026477      0.117362
      3.87638      3.27549      3.77053         0.186652      0.148263     -0.041702
      5.81039      3.25967      0.99211        -0.106307     -0.196356      0.109560
      3.88208      3.26078      9.24215         0.243879      0.217192     -0.029844
      5.82202      3.25559      6.44428        -0.029754     -0.018642      0.116686
      3.88234      3.26315     14.71147         0.277984      0.254746     -0.029515
      5.81910      3.25413     11.90713        -0.016306     -0.010078      0.104351
      0.01919     19.61253      3.75513        -0.130252      0.129852      0.101729
      1.97334     19.58407      6.53395        -0.265647      0.115693     -0.233489
      0.00578     19.58603      9.15639         0.108606     -0.086215      0.070550
      1.94281     19.58826     11.99313        -0.076923      0.057462     -0.159369
      0.01078     19.59004     14.62489         0.172075     -0.179251      0.073176
      1.94186     19.59005      1.04094        -0.054548      0.030290     -0.124518
      3.87737     19.58269      3.69010         0.171557     -0.222825      0.086140
      5.81071     19.60412      6.48375         0.071732     -0.086354     -0.114326
      3.88606     19.59287      9.16063         0.231329     -0.221487      0.082281
      5.81200     19.59557     11.97489        -0.003594     -0.000830     -0.129989
      3.87782     19.58909     14.62662         0.276186     -0.271254      0.056872
      5.82053     19.59503      1.02709        -0.016591     -0.008800     -0.117737
      7.02163      2.64185      3.38208         0.837421      0.789902      0.572179
      1.23040      2.68263      1.24892         0.269812      0.236821     -0.357917
      7.02768      2.65950      8.96432        -0.081245      0.077442      0.180022
      1.22545      2.66373      6.69045        -0.002919      0.106489     -0.218137
      7.02406      2.66521     14.45150        -0.238006     -0.060231      0.126195
      1.21699      2.66577     12.15365        -0.034679      0.086737     -0.210296
      3.14963      2.68289      3.52671        -0.268639     -0.094061      0.139425
      5.05432      2.68125      1.21517         0.049711      0.169907     -0.237892
      3.15535      2.66695      9.00632        -0.315722     -0.114311      0.118817
      5.07659      2.67175      6.67707        -0.043718      0.079385     -0.212735
      3.15526      2.67176     14.47330        -0.343550     -0.140246      0.107627
      5.07895      2.66811     12.14957        -0.060578      0.071968     -0.199741
      7.02220     20.18711      4.05809         0.033965     -0.084984     -0.242876
      1.25558     20.18300      6.23971         0.109884     -0.131512      0.290717
      7.03607     20.19212      9.44163        -0.173652      0.027882     -0.146707
      1.23107     20.19558     11.71397        -0.006773     -0.111517      0.223802
      7.02105     20.18196     14.88290        -0.242002      0.069541     -0.131387
      1.21830     20.18627      0.77122        -0.032668     -0.088164      0.208529
      3.14848     20.17042      3.93994        -0.260905      0.106986     -0.142944
      5.04609     20.16580      6.26994        -0.147595     -0.012589      0.178205
      3.15264     20.18434      9.38349        -0.301066      0.104018     -0.136868
      5.07191     20.18043     11.72989        -0.069838     -0.064381      0.203244
      3.15053     20.18014     14.86543        -0.338620      0.132684     -0.107466
      5.08074     20.18148      0.78472        -0.056870     -0.064859      0.207173
      6.37784     27.06962     10.52781         0.013076      0.051184     -0.052057
      5.72876     26.13720     11.89633        -0.068568      0.048927     -0.005605
      7.49539     26.24311     11.65715        -0.181660      0.023699     -0.050854
      7.29875     23.46306     11.56419        -0.244537      0.004152     -0.079763
      5.56468     23.80332     11.81793        -0.130609     -0.046189      0.044415
      6.07807     22.88317     10.38669        -0.023827     -0.111997     -0.105973
      6.15436     27.18999      7.08811         0.083541      0.476995      0.481784
      6.86353     26.43437      5.62029        -0.511280      0.015037      0.525026
      5.08417     26.38332      5.91037         0.344622      0.110419      0.246517
      4.92065     24.01625      5.83722         0.353471     -0.186051      0.262511
      6.67699     23.73037      5.54390        -0.506365      0.022490      0.528335
      5.85847     23.00017      6.96626         0.013855     -0.602176      0.518157
      0.20820     26.19026      8.62957         0.417941      0.397064     -0.007292
      0.04564     23.66180      8.55309         0.359675     -0.451396     -0.035752
      6.43940     24.96724     10.29101         0.194963     -0.092461     -0.796158
      6.19051     25.07992      7.14450         0.641716     -0.186278      1.530640
      6.51700     26.16080     11.12513         0.220629     -0.261756      0.126541
      6.34143     23.71758     11.04348         0.417820      0.361502      0.108326
      6.07371     26.33682      6.43562        -0.034348     -0.763161     -1.524289
      5.90328     23.88923      6.36523         0.069464      1.030975     -1.519898
 -----------------------------------------------------------------------------------
    total drift:                               -0.117419      0.208156      0.069721


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -895.8628150457 eV

  energy  without entropy=     -895.8762220455  energy(sigma->0) =     -895.86728405
 
 d Force = 0.1004667E+00[-0.124E-01, 0.213E+00]  d Energy = 0.9864638E-01 0.182E-02
 d Force =-0.1496353E+03[-0.149E+03,-0.151E+03]  d Ewald  =-0.1496330E+03-0.227E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   37(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.9366496E-01  (-0.1207482E+01)
 number of electron     595.9999991 magnetization 
 augmentation part       -4.8546376 magnetization 

  free energy =  -0.895956476520E+03  energy without entropy=  -0.895969841847E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   37(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3984481E-01  (-0.4320448E-01)
 number of electron     595.9999991 magnetization 
 augmentation part       -4.8685001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9509
  0.9509

  free energy =  -0.895996321327E+03  energy without entropy=  -0.896009708798E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   37(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.2484256E-03  (-0.7114581E-03)
 number of electron     595.9999991 magnetization 
 augmentation part       -4.8663557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6098
  1.0242  2.1954

  free energy =  -0.895996072901E+03  energy without entropy=  -0.896009467824E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   37(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.8067385E-03  (-0.7484288E-03)
 number of electron     595.9999991 magnetization 
 augmentation part       -4.8782930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3660
  2.2830  0.9075  0.9075

  free energy =  -0.895996879639E+03  energy without entropy=  -0.896010280490E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   37(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1874497E-04  (-0.1941734E-03)
 number of electron     595.9999991 magnetization 
 augmentation part       -4.8748497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3255
  2.4008  0.8510  1.0252  1.0252

  free energy =  -0.895996898384E+03  energy without entropy=  -0.896010296639E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   37(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1591167E-04  (-0.4981089E-04)
 number of electron     595.9999991 magnetization 
 augmentation part       -4.8694285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2944
  2.4236  1.0404  1.0404  0.9838  0.9838

  free energy =  -0.895996914296E+03  energy without entropy=  -0.896010310292E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   37(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.6981652E-05  (-0.3389248E-05)
 number of electron     595.9999991 magnetization 
 augmentation part       -4.8694285 magnetization 

  free energy =  -0.895996921278E+03  energy without entropy=  -0.896010316639E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.2311       2 -87.2316       3 -87.2293       4 -87.2289       5 -87.3229
       6 -87.3118       7 -87.3087       8 -87.3013       9 -87.1018      10 -87.1055
      11 -87.0855      12 -87.0880      13 -87.2266      14 -87.2267      15 -87.2186
      16 -87.2188      17 -87.2265      18 -87.2265      19 -87.2277      20 -87.2282
      21 -87.3212      22 -87.3218      23 -87.3199      24 -87.3212      25 -87.0929
      26 -87.0860      27 -87.0889      28 -87.0821      29 -87.2122      30 -87.2198
      31 -87.2124      32 -87.2169      33 -87.2264      34 -87.2254      35 -87.2285
      36 -87.2264      37 -87.3149      38 -87.3178      39 -87.3152      40 -87.3189
      41 -87.0858      42 -87.0867      43 -87.0791      44 -87.0882      45 -87.2162
      46 -87.2147      47 -87.2174      48 -87.2167      49 -87.2253      50 -87.2251
      51 -87.2293      52 -87.2289      53 -87.3019      54 -87.2996      55 -87.3121
      56 -87.3008      57 -87.0815      58 -87.0821      59 -87.0882      60 -87.0903
      61 -87.2124      62 -87.2137      63 -87.2196      64 -87.2180      65 -87.2263
      66 -87.2263      67 -87.2270      68 -87.2279      69 -87.3239      70 -87.3164
      71 -87.3226      72 -87.3145      73 -87.0901      74 -87.0820      75 -87.0895
      76 -87.0843      77 -87.2093      78 -87.2185      79 -87.2150      80 -87.2190
      81 -87.2260      82 -87.2265      83 -87.2274      84 -87.2268      85 -87.3121
      86 -87.3176      87 -87.3128      88 -87.3172      89 -87.0820      90 -87.0857
      91 -87.0811      92 -87.0878      93 -87.2175      94 -87.2112      95 -87.2197
      96 -87.2171      97 -87.3698      98 -74.3564      99 -74.3144     100 -74.3022
     101 -74.3127     102 -74.2961     103 -74.3127     104 -74.2922     105 -74.3270
     106 -74.3029     107 -74.3103     108 -74.3017     109 -74.3112     110 -74.3073
     111 -74.3125     112 -74.3019     113 -74.3017     114 -74.2929     115 -74.3037
     116 -74.2793     117 -74.3053     118 -74.3083     119 -74.3075     120 -74.2926
     121 -74.2940     122 -38.2426     123 -38.4882     124 -38.5276     125 -38.5152
     126 -38.5486     127 -38.5135     128 -38.5532     129 -38.5176     130 -38.5657
     131 -38.5110     132 -38.5649     133 -38.5144     134 -38.4744     135 -38.4575
     136 -38.5519     137 -38.5062     138 -38.5376     139 -38.5034     140 -38.5298
     141 -38.5164     142 -38.5541     143 -38.5123     144 -38.5546     145 -38.4939
     146 -36.0083     147 -35.8364     148 -35.5998     149 -35.6131     150 -35.8838
     151 -36.0869     152 -36.1427     153 -35.3841     154 -35.6308     155 -35.6304
     156 -35.3984     157 -36.1392     158 -34.6633     159 -34.6640     160 -66.9794
     161 -66.9813     162 -53.1244     163 -53.1514     164 -53.1190     165 -53.1146
 
 
 
 E-fermi :   2.0383     XC(G=0):  -6.8275     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7378      2.00000
      2     -18.7318      2.00000
      3     -18.6940      2.00000
      4     -18.6900      2.00000
      5     -18.6868      2.00000
      6     -18.6838      2.00000
      7     -18.5808      2.00000
      8     -18.5788      2.00000
      9     -18.5780      2.00000
     10     -18.5744      2.00000
     11     -18.5717      2.00000
     12     -18.5682      2.00000
     13     -18.5680      2.00000
     14     -18.5648      2.00000
     15     -18.5625      2.00000
     16     -18.5599      2.00000
     17     -18.5582      2.00000
     18     -18.5559      2.00000
     19     -18.5267      2.00000
     20     -18.5229      2.00000
     21     -18.5132      2.00000
     22     -18.5063      2.00000
     23     -18.4684      2.00000
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    221      -1.4532      2.00000
    222      -1.4506      2.00000
    223      -1.2825      2.00000
    224      -1.2803      2.00000
    225      -1.2654      2.00000
    226      -1.2606      2.00000
    227      -1.1989      2.00000
    228      -1.1940      2.00000
    229      -1.1937      2.00000
    230      -1.1929      2.00000
    231      -1.0023      2.00000
    232      -1.0016      2.00000
    233      -1.0003      2.00000
    234      -0.9994      2.00000
    235      -0.9538      2.00000
    236      -0.9482      2.00000
    237      -0.7710      2.00000
    238      -0.7692      2.00000
    239      -0.6722      2.00000
    240      -0.6703      2.00000
    241      -0.6617      2.00000
    242      -0.6602      2.00000
    243      -0.6000      2.00000
    244      -0.5984      2.00000
    245      -0.5932      2.00000
    246      -0.5928      2.00000
    247      -0.5558      2.00000
    248      -0.5503      2.00000
    249      -0.5320      2.00000
    250      -0.5273      2.00000
    251      -0.4414      2.00000
    252      -0.4304      2.00000
    253      -0.1918      2.00000
    254      -0.1915      2.00000
    255      -0.1894      2.00000
    256      -0.1892      2.00000
    257      -0.1093      2.00000
    258      -0.1085      2.00000
    259      -0.1036      2.00000
    260      -0.1029      2.00000
    261      -0.0338      2.00000
    262      -0.0193      2.00000
    263      -0.0183      2.00000
    264      -0.0134      2.00000
    265      -0.0120      2.00000
    266      -0.0110      2.00000
    267       0.1002      2.00000
    268       0.1045      2.00000
    269       0.2511      2.00000
    270       0.2536      2.00000
    271       0.2656      2.00000
    272       0.2661      2.00000
    273       0.3652      2.00000
    274       0.3756      2.00000
    275       0.3841      2.00000
    276       0.3889      2.00000
    277       0.4152      2.00000
    278       0.4274      2.00000
    279       0.4614      2.00000
    280       0.4650      2.00000
    281       0.4761      2.00000
    282       0.4790      2.00000
    283       0.6881      2.00000
    284       0.6895      2.00000
    285       0.7015      2.00000
    286       0.7041      2.00000
    287       0.9048      2.00000
    288       1.0217      2.00000
    289       1.0227      2.00000
    290       1.0261      2.00000
    291       1.0274      2.00000
    292       1.0385      2.00000
    293       1.0436      2.00000
    294       1.0529      2.00000
    295       1.0649      2.00000
    296       1.0685      2.00000
    297       1.0758      2.00000
    298       1.0767      2.00000
    299       2.9557     -0.00000
    300       2.9612     -0.00000
    301       3.1946     -0.00000
    302       3.1958     -0.00000
    303       3.5906     -0.00000
    304       3.5998     -0.00000
    305       3.6288     -0.00000
    306       3.6358     -0.00000
    307       3.6955     -0.00000
    308       3.6991     -0.00000
    309       3.7020     -0.00000
    310       3.7033     -0.00000
    311       3.8532     -0.00000
    312       3.8536     -0.00000
    313       3.8548     -0.00000
    314       3.8573     -0.00000
    315       4.0764     -0.00000
    316       4.0873     -0.00000
    317       4.0883     -0.00000
    318       4.0909     -0.00000
    319       4.1070     -0.00000
    320       4.1142     -0.00000
    321       4.1148     -0.00000
    322       4.1163     -0.00000
    323       4.1172     -0.00000
    324       4.1210     -0.00000
    325       4.3138     -0.00000
    326       4.3178     -0.00000
    327       4.3215     -0.00000
    328       4.3258     -0.00000
    329       4.5727     -0.00000
    330       4.5744     -0.00000
    331       4.5792     -0.00000
    332       4.5828     -0.00000
    333       4.6352     -0.00000
    334       4.6369     -0.00000
    335       4.6614     -0.00000
    336       4.6629     -0.00000
    337       4.7629     -0.00000
    338       4.7860     -0.00000
    339       4.8372     -0.00000
    340       4.8471     -0.00000
    341       4.9120     -0.00000
    342       4.9136     -0.00000
    343       4.9190     -0.00000
    344       4.9200     -0.00000
    345       4.9606     -0.00000
    346       4.9646     -0.00000
    347       4.9725     -0.00000
    348       4.9744     -0.00000
    349       5.1068     -0.00000
    350       5.1132     -0.00000
    351       5.1602     -0.00000
    352       5.2551     -0.00000
    353       5.2557     -0.00000
    354       5.2596     -0.00000
    355       5.2600     -0.00000
    356       5.2677     -0.00000
    357       5.2703     -0.00000
    358       5.2710     -0.00000
    359       5.2758     -0.00000
    360       5.3432     -0.00000
    361       5.4219     -0.00000
    362       5.4296     -0.00000
    363       5.4493     -0.00000
    364       5.4526     -0.00000
    365       5.4556     -0.00000
    366       5.4563     -0.00000
    367       5.4659     -0.00000
    368       5.5104     -0.00000
    369       5.5152     -0.00000
    370       5.5236     -0.00000
    371       5.5281     -0.00000
    372       5.5389     -0.00000
    373       5.5444     -0.00000
    374       5.5595     -0.00000
    375       5.5686     -0.00000
    376       5.5841     -0.00000
    377       5.6843     -0.00000
    378       5.7152     -0.00000
    379       5.7325     -0.00000
    380       5.7370     -0.00000
    381       5.7500     -0.00000
    382       5.7535     -0.00000
    383       5.7634     -0.00000
    384       5.7692     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.882  26.346  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.346  36.766  -0.000   0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.000   4.248   0.000  -0.000   7.920   0.000  -0.000
  0.000   0.000   0.000   4.248  -0.000   0.000   7.920  -0.000
  0.000   0.000  -0.000  -0.000   4.248  -0.000  -0.000   7.919
 -0.000  -0.000   7.920   0.000  -0.000  14.774   0.000  -0.000
  0.000   0.001   0.000   7.920  -0.000   0.000  14.774  -0.000
  0.000   0.000  -0.000  -0.000   7.919  -0.000  -0.000  14.774
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001  -0.000  -0.000  -0.001   0.001  -0.000
 -2.060   0.880   0.001  -0.005   0.001   0.000   0.000  -0.000
  0.001   0.001   2.900  -0.003  -0.000  -0.649   0.000  -0.000
 -0.000  -0.005  -0.003   2.894   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.936  -0.000  -0.000  -0.654
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22062.87260-30751.31714 21649.46530    63.22852   -18.00763   109.49045
  Hartree 29336.36858-23462.94635 29091.28672    40.80544   -22.66238    75.25906
  E(xc)   -2179.93195 -2175.36784 -2181.37095     0.07952     0.03157     0.09944
  Local  -58852.89933 46999.80590-58372.82425  -101.74874    42.61955  -181.80873
  n-local  2988.55928  3029.88363  2970.63543     0.99869     0.18904     1.09850
  augment  -399.71328  -406.65001  -379.79211    -0.10914    -0.12325    -0.13052
  Kinetic  6787.05205  6501.16741  6963.96546    -3.64157    -2.59455    -4.17873
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total        4.6589562     -3.0733969      3.7165950     -0.3872800     -0.5476469     -0.1705187
  in kB        2.0665563     -1.3632555      1.6485566     -0.1717844     -0.2429178     -0.0756364
  external PRESSURE =       0.7839524 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.278E-01 0.273E+02 0.153E+01   -.150E-01 -.272E+02 -.163E+01   -.313E-01 -.444E-01 0.111E+00   0.932E-05 -.644E-03 -.778E-04
   0.147E-01 -.165E+02 0.163E+01   -.481E-03 0.164E+02 -.153E+01   -.318E-01 0.602E-01 -.109E+00   0.608E-05 0.417E-03 -.486E-06
   0.567E-01 0.272E+02 0.154E+01   -.395E-01 -.271E+02 -.143E+01   -.337E-01 -.588E-01 -.119E+00   -.237E-05 -.630E-03 -.112E-03
   0.503E-01 -.168E+02 0.678E+00   -.327E-01 0.167E+02 -.791E+00   -.341E-01 0.586E-01 0.119E+00   -.279E-05 0.361E-03 0.231E-04
   0.163E+01 -.123E+03 0.250E+01   -.220E+01 0.122E+03 0.367E+00   0.648E+00 0.102E+01 -.277E+01   0.135E-03 -.266E-02 -.797E-03
   0.305E+01 0.136E+03 0.172E+02   -.362E+01 -.135E+03 -.200E+02   0.724E+00 -.559E+00 0.266E+01   0.270E-03 0.350E-02 0.820E-03
   0.357E+01 -.121E+03 0.279E+02   -.404E+01 0.120E+03 -.307E+02   0.701E+00 0.136E+01 0.271E+01   0.217E-03 -.280E-02 0.241E-03
   0.280E+01 0.143E+03 -.112E+02   -.333E+01 -.142E+03 0.140E+02   0.661E+00 -.135E+01 -.272E+01   -.168E-03 0.375E-02 0.630E-04
   0.577E+00 0.120E+03 -.114E+01   -.567E+00 -.121E+03 0.336E+00   0.121E-01 0.770E+00 0.988E+00   0.426E-04 0.621E-03 -.755E-04
   0.279E+00 -.113E+03 0.105E+02   -.275E+00 0.113E+03 -.969E+01   0.456E-01 -.783E+00 -.994E+00   0.303E-04 -.257E-03 0.261E-03
   0.403E+00 0.118E+03 0.871E+01   -.429E+00 -.119E+03 -.779E+01   0.767E-01 0.734E+00 -.122E+01   -.975E-04 0.755E-03 0.113E-03
   0.309E+00 -.114E+03 -.266E+01   -.333E+00 0.115E+03 0.172E+01   0.760E-01 -.758E+00 0.121E+01   -.139E-03 -.361E-03 0.136E-04
   -.390E+00 -.597E+02 0.319E+01   0.381E+00 0.596E+02 -.324E+01   -.294E-01 -.688E-01 0.171E+00   0.276E-04 0.123E-02 -.834E-04
   -.335E+00 0.716E+02 0.195E+01   0.325E+00 -.716E+02 -.191E+01   -.311E-01 0.648E-01 -.157E+00   0.772E-06 -.117E-02 0.924E-04
   -.296E+00 -.575E+02 0.410E+01   0.290E+00 0.576E+02 -.398E+01   -.303E-01 -.243E+00 -.297E+00   -.236E-04 0.131E-02 0.265E-03
   -.309E+00 0.714E+02 0.399E-02   0.293E+00 -.714E+02 -.121E+00   -.228E-01 0.268E+00 0.308E+00   -.133E-04 -.116E-02 -.164E-03
   0.387E-02 0.272E+02 -.718E+00   0.796E-02 -.272E+02 0.602E+00   -.309E-01 -.535E-01 0.118E+00   -.141E-05 -.612E-03 0.326E-04
   0.446E-02 -.144E+02 0.328E+00   0.907E-02 0.144E+02 -.207E+00   -.315E-01 0.511E-01 -.120E+00   0.161E-04 0.693E-03 -.969E-05
   0.642E-02 0.272E+02 -.120E+01   0.694E-02 -.272E+02 0.131E+01   -.312E-01 -.600E-01 -.113E+00   -.115E-05 -.618E-03 0.616E-04
   0.225E-01 -.147E+02 0.115E+01   -.875E-02 0.146E+02 -.126E+01   -.315E-01 0.568E-01 0.115E+00   -.507E-05 0.638E-03 -.147E-04
   0.883E+00 -.112E+03 -.209E+02   -.144E+01 0.111E+03 0.236E+02   0.649E+00 0.120E+01 -.278E+01   0.134E-03 -.354E-02 -.119E-03
   0.163E+01 0.127E+03 0.152E+02   -.223E+01 -.126E+03 -.180E+02   0.686E+00 -.130E+01 0.275E+01   0.121E-03 0.360E-02 0.625E-03
   0.185E+01 -.119E+03 0.523E+01   -.241E+01 0.118E+03 -.799E+01   0.681E+00 0.126E+01 0.279E+01   0.216E-03 -.295E-02 0.765E-03
   0.234E+01 0.131E+03 -.111E+02   -.290E+01 -.130E+03 0.139E+02   0.669E+00 -.135E+01 -.273E+01   0.183E-03 0.364E-02 -.157E-03
   0.167E+00 0.116E+03 -.679E+01   -.179E+00 -.116E+03 0.590E+01   0.532E-01 0.801E+00 0.115E+01   0.489E-05 0.521E-03 -.552E-04
   0.373E-01 -.101E+03 0.605E+01   -.593E-01 0.102E+03 -.513E+01   0.511E-01 -.681E+00 -.119E+01   0.506E-04 -.765E-03 0.163E-03
   0.197E+00 0.117E+03 0.201E+01   -.213E+00 -.118E+03 -.109E+01   0.449E-01 0.774E+00 -.123E+01   0.129E-05 0.503E-03 0.689E-04
   0.280E+00 -.102E+03 -.132E+01   -.280E+00 0.103E+03 0.370E+00   0.203E-01 -.862E+00 0.129E+01   -.500E-04 -.712E-03 -.151E-03
   -.427E+00 -.558E+02 -.219E+01   0.424E+00 0.559E+02 0.205E+01   -.299E-01 -.277E+00 0.312E+00   0.124E-04 0.136E-02 -.237E-03
   -.384E+00 0.691E+02 0.809E+00   0.383E+00 -.691E+02 -.719E+00   -.344E-01 0.165E+00 -.230E+00   0.892E-05 -.144E-02 0.191E-03
   -.425E+00 -.569E+02 -.209E+01   0.420E+00 0.570E+02 0.220E+01   -.292E-01 -.268E+00 -.284E+00   -.162E-04 0.133E-02 0.101E-03
   -.379E+00 0.690E+02 0.409E+00   0.360E+00 -.691E+02 -.529E+00   -.231E-01 0.295E+00 0.318E+00   -.314E-04 -.136E-02 -.222E-03
   0.190E-01 0.273E+02 -.102E+01   -.602E-02 -.272E+02 0.896E+00   -.311E-01 -.558E-01 0.134E+00   -.252E-06 -.674E-03 0.648E-04
   0.155E-02 -.161E+02 -.176E+01   0.132E-01 0.160E+02 0.187E+01   -.322E-01 0.527E-01 -.122E+00   -.318E-05 0.463E-03 0.146E-04
   0.284E-01 0.272E+02 -.112E+00   -.158E-01 -.272E+02 0.219E+00   -.313E-01 -.475E-01 -.119E+00   -.156E-05 -.678E-03 0.151E-05
   -.204E-02 -.155E+02 -.204E+01   0.119E-01 0.154E+02 0.193E+01   -.286E-01 0.472E-01 0.129E+00   -.151E-05 0.552E-03 0.187E-04
   0.219E+01 -.136E+03 -.234E+02   -.277E+01 0.135E+03 0.262E+02   0.683E+00 0.130E+01 -.274E+01   0.258E-03 -.163E-02 -.780E-03
   0.224E+01 0.139E+03 0.758E+01   -.284E+01 -.138E+03 -.104E+02   0.709E+00 -.124E+01 0.276E+01   0.179E-03 0.278E-02 0.145E-03
   0.268E+01 -.139E+03 0.130E+02   -.322E+01 0.138E+03 -.158E+02   0.646E+00 0.128E+01 0.274E+01   0.122E-03 -.199E-02 0.448E-03
   0.262E+01 0.136E+03 -.225E+02   -.316E+01 -.136E+03 0.254E+02   0.623E+00 -.129E+01 -.276E+01   0.197E-03 0.286E-02 -.586E-03
   0.513E+00 0.122E+03 -.720E+01   -.515E+00 -.123E+03 0.630E+01   0.344E-01 0.739E+00 0.118E+01   -.139E-04 0.837E-03 -.255E-03
   0.180E+00 -.110E+03 -.115E+01   -.189E+00 0.111E+03 0.209E+01   0.375E-01 -.785E+00 -.122E+01   -.334E-05 -.394E-03 -.306E-04
   0.436E+00 0.122E+03 0.530E+01   -.433E+00 -.123E+03 -.434E+01   0.487E-01 0.845E+00 -.133E+01   -.220E-04 0.110E-02 0.566E-04
   0.278E-01 -.107E+03 -.119E+02   -.566E-01 0.108E+03 0.109E+02   0.681E-01 -.730E+00 0.121E+01   -.160E-04 -.548E-03 -.219E-03
   -.410E+00 -.613E+02 -.294E+01   0.403E+00 0.613E+02 0.282E+01   -.274E-01 -.230E+00 0.293E+00   0.301E-05 0.112E-02 -.298E-03
   -.408E+00 0.710E+02 -.119E+01   0.392E+00 -.711E+02 0.130E+01   -.232E-01 0.241E+00 -.283E+00   -.173E-04 -.126E-02 0.234E-03
   -.374E+00 -.619E+02 0.247E+00   0.361E+00 0.619E+02 -.133E+00   -.284E-01 -.246E+00 -.304E+00   -.395E-04 0.107E-02 0.186E-03
   -.375E+00 0.702E+02 -.273E+01   0.372E+00 -.703E+02 0.264E+01   -.309E-01 0.232E+00 0.283E+00   -.759E-05 -.137E-02 -.138E-03
   -.274E-01 0.271E+02 0.148E+01   0.403E-01 -.271E+02 -.161E+01   -.311E-01 -.381E-01 0.129E+00   -.160E-04 -.648E-03 -.821E-04
   -.115E-01 -.164E+02 0.168E+01   0.252E-01 0.163E+02 -.155E+01   -.307E-01 0.497E-01 -.129E+00   -.101E-04 0.418E-03 0.640E-05
   -.531E-01 0.272E+02 0.155E+01   0.649E-01 -.272E+02 -.144E+01   -.302E-01 -.623E-01 -.121E+00   -.973E-07 -.615E-03 -.127E-03
   -.467E-01 -.168E+02 0.673E+00   0.559E-01 0.167E+02 -.788E+00   -.279E-01 0.654E-01 0.119E+00   -.105E-05 0.346E-03 0.221E-04
   0.379E+01 -.126E+03 -.937E+00   -.437E+01 0.125E+03 0.367E+01   0.691E+00 0.128E+01 -.275E+01   0.316E-03 -.222E-02 -.854E-03
   0.313E+01 0.139E+03 0.206E+02   -.365E+01 -.139E+03 -.234E+02   0.652E+00 -.125E+01 0.277E+01   0.419E-03 0.296E-02 0.950E-03
   0.318E+01 -.117E+03 0.263E+02   -.374E+01 0.116E+03 -.291E+02   0.622E+00 0.137E+01 0.281E+01   0.315E-03 -.207E-02 0.460E-03
   0.296E+01 0.141E+03 -.101E+02   -.349E+01 -.140E+03 0.129E+02   0.563E+00 -.117E+01 -.282E+01   0.822E-04 0.315E-02 -.239E-03
   0.113E+00 0.119E+03 -.192E+01   -.138E+00 -.120E+03 0.923E+00   0.658E-01 0.731E+00 0.131E+01   -.750E-05 0.850E-03 -.108E-03
   0.276E+00 -.112E+03 0.111E+02   -.294E+00 0.113E+03 -.101E+02   0.582E-01 -.716E+00 -.130E+01   0.731E-05 -.462E-03 0.306E-03
   0.282E+00 0.118E+03 0.899E+01   -.260E+00 -.119E+03 -.804E+01   0.155E-01 0.766E+00 -.125E+01   0.105E-03 0.662E-03 0.104E-03
   0.320E+00 -.114E+03 -.267E+01   -.320E+00 0.115E+03 0.172E+01   -.535E-02 -.768E+00 0.123E+01   0.124E-03 -.285E-03 0.238E-04
   -.452E+00 -.590E+02 0.264E+01   0.437E+00 0.590E+02 -.280E+01   -.216E-01 -.297E+00 0.341E+00   -.437E-04 0.122E-02 -.127E-03
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 -----------------------------------------------------------------------------------------------
   0.574E+03 -.158E+01 0.169E+01   -.298E-12 0.320E-11 -.853E-13   -.575E+03 0.176E+01 -.161E+01   0.236E+00 -.310E-02 -.911E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.017587      0.003233      0.008683
      0.00000     12.39458      3.05075        -0.016750      0.006970     -0.009916
      1.93346     10.46111      5.78509        -0.015667     -0.002038     -0.010182
      1.93346     12.39458      1.68358        -0.015644      0.005555      0.005371
     -0.07580     18.06858      4.45272         0.085836      0.280860      0.101298
     -0.07707      4.78129      3.01834         0.149688      0.026349     -0.223428
      1.85249     18.06858      5.77048         0.226152      0.279011     -0.033652
      1.85554      4.78644      1.69694         0.127314     -0.250800      0.067474
     -0.06055      6.62721      4.43708         0.023144      0.099020      0.180516
     -0.05855     16.22818      3.03311         0.050671     -0.137259     -0.174473
      1.87272      6.63676      5.78197         0.051817      0.056176     -0.308048
      1.87474     16.21953      1.69043         0.052097     -0.066847      0.273458
      0.00000     14.32804      4.41792        -0.037613     -0.092220      0.120996
      0.00000      8.52765      3.05075        -0.039976      0.098576     -0.117324
      1.93346     14.32804      5.78509        -0.035017     -0.193545     -0.183359
      1.93346      8.52765      1.68358        -0.038124      0.207814      0.190748
      0.00000     10.46111      9.88659        -0.018246     -0.004357      0.002068
      0.00000     12.39458      8.51942        -0.017058      0.002762      0.000247
      1.93346     10.46111     11.25376        -0.016974     -0.007656     -0.004118
      1.93346     12.39458      7.15225        -0.016918      0.004622      0.006955
     -0.08297     18.06890      9.91518         0.093629      0.312360     -0.024995
     -0.07864      4.78601      8.49869         0.091433     -0.368815     -0.062332
      1.84886     18.07457     11.22732         0.123705      0.320055      0.025690
      1.85168      4.78135      7.17591         0.110053     -0.323863      0.058058
     -0.05815      6.63515      9.90177         0.042363      0.090606      0.259001
     -0.05702     16.21666      8.51053         0.029994     -0.046226     -0.275825
      1.87609      6.63290     11.24958         0.030037      0.080625     -0.306104
      1.87749     16.21769      7.16155         0.020837     -0.105617      0.340715
      0.00000     14.32804      9.88659        -0.032302     -0.200235      0.180898
      0.00000      8.52765      8.51942        -0.034121      0.156906     -0.140255
      1.93346     14.32804     11.25376        -0.033713     -0.201393     -0.176470
      1.93346      8.52765      7.15225        -0.041108      0.211582      0.197737
      0.00000     10.46111     15.35526        -0.017249     -0.004705      0.011513
      0.00000     12.39458     13.98809        -0.016661      0.005007     -0.004840
      1.93346     10.46111      0.31642        -0.017762      0.004986     -0.012104
      1.93346     12.39458     12.62092        -0.017927      0.004021      0.014344
     -0.07965     18.06698     15.37582         0.098564      0.340469      0.022489
     -0.07889      4.78368     13.96237         0.106204     -0.342008     -0.035218
      1.85181     18.06976      0.28860         0.105352      0.328683     -0.034751
      1.85540      4.77887     12.64586         0.086486     -0.313427      0.053886
     -0.06156      6.63588     15.36473         0.033028      0.071025      0.282707
     -0.05785     16.21643     13.97513         0.030081     -0.065655     -0.285091
      1.87142      6.63921      0.30927         0.053053      0.076954     -0.371191
      1.87516     16.22019     12.62625         0.040212     -0.069596      0.291309
      0.00000     14.32804     15.35526        -0.033550     -0.193013      0.174236
      0.00000      8.52765     13.98809        -0.038682      0.183306     -0.169210
      1.93346     14.32804      0.31642        -0.041458     -0.184727     -0.189722
      1.93346      8.52765     12.62092        -0.033045      0.179319      0.190685
      3.86693     10.46111      4.41792        -0.017327      0.009594     -0.006443
      3.86693     12.39458      3.05075        -0.016244      0.001934      0.004865
      5.80039     10.46111      5.78509        -0.017501     -0.003562     -0.009882
      5.80039     12.39458      1.68358        -0.017838      0.005224      0.003713
      3.78269     18.06218      4.44777         0.117658      0.336818     -0.017497
      3.78001      4.79651      3.02105         0.129060     -0.333778      0.001430
      5.72048     18.06614      5.76027         0.059752      0.350680     -0.030749
      5.72028      4.78883      1.71787         0.026941     -0.234711      0.025602
      3.80295      6.64382      4.42727         0.042454      0.011375      0.311766
      3.80695     16.21212      3.04102         0.040917     -0.005173     -0.284373
      5.73605      6.63217      5.78107         0.038701      0.068886     -0.302144
      5.74166     16.22109      1.69133        -0.004848     -0.065004      0.269834
      3.86693     14.32804      4.41792        -0.035672     -0.219408      0.179511
      3.86693      8.52765      3.05075        -0.036021      0.237192     -0.183944
      5.80039     14.32804      5.78509        -0.036796     -0.174865     -0.170775
      5.80039      8.52765      1.68358        -0.034751      0.179843      0.167530
      3.86693     10.46111      9.88659        -0.016953     -0.003912      0.001242
      3.86693     12.39458      8.51942        -0.016531      0.003033      0.000053
      5.80039     10.46111     11.25376        -0.017083     -0.008040     -0.003640
      5.80039     12.39458      7.15225        -0.016701      0.003839      0.006149
      3.78387     18.07393      9.91878         0.100754      0.322012     -0.066970
      3.78503      4.78384      8.49582         0.082801     -0.366196     -0.044852
      5.71833     18.07195     11.22746         0.099426      0.319632      0.016683
      5.72072      4.78096      7.18451         0.081758     -0.308267      0.028459
      3.80723      6.63590      9.89631         0.042675      0.068748      0.285957
      3.80489     16.21514      8.51742         0.071258      0.003280     -0.306779
      5.74064      6.63178     11.24800         0.028855      0.081474     -0.295375
      5.73998     16.21804      7.16537         0.022184     -0.070553      0.314746
      3.86693     14.32804      9.88659        -0.038637     -0.236552      0.205963
      3.86693      8.52765      8.51942        -0.035232      0.182774     -0.157189
      5.80039     14.32804     11.25376        -0.037629     -0.190003     -0.172532
      5.80039      8.52765      7.15225        -0.035882      0.181654      0.176057
      3.86693     10.46111     15.35526        -0.015630     -0.003507      0.010465
      3.86693     12.39458     13.98809        -0.016268      0.003632     -0.003216
      5.80039     10.46111      0.31642        -0.017415      0.004957     -0.009672
      5.80039     12.39458     12.62092        -0.016159      0.001746      0.012597
      3.78580     18.06719     15.38133         0.093191      0.362007     -0.002233
      3.78709      4.78547     13.96175         0.111400     -0.351667     -0.034975
      5.72146     18.07008      0.28596         0.097203      0.333274     -0.031881
      5.72338      4.77905     12.64772         0.067729     -0.303944      0.042539
      3.80401      6.64031     15.36178         0.036711      0.030927      0.319779
      3.80614     16.21622     13.97961         0.037774     -0.052024     -0.303791
      5.73773      6.63495      0.30801         0.030269      0.060473     -0.306220
      5.74011     16.21881     12.62997         0.033374     -0.061095      0.281164
      3.86693     14.32804     15.35526        -0.039198     -0.206426      0.189902
      3.86693      8.52765     13.98809        -0.034520      0.221063     -0.192902
      5.80039     14.32804      0.31642        -0.027510     -0.170705     -0.180770
      5.80039      8.52765     12.62092        -0.035858      0.168364      0.180344
      7.13352     24.97041      8.65930        -1.122874      0.091723     -0.212213
      0.03359      3.24695      3.70149        -0.974360     -1.113541     -0.284464
      1.96346      3.26835      0.93864        -0.181287     -0.005351      0.215576
      0.01656      3.26205      9.24319         0.035265      0.044676     -0.085169
      1.94710      3.26876      6.40755        -0.060350      0.021294      0.140982
      0.01619      3.26464     14.71523         0.107612      0.110044     -0.065069
      1.95509      3.26000     11.89418        -0.046184     -0.006008      0.123363
      3.88262      3.27835      3.77471         0.116327      0.113032     -0.072967
      5.81434      3.26098      0.98906        -0.020158     -0.094418      0.096819
      3.88879      3.26410      9.24619         0.134752      0.127443     -0.061953
      5.82800      3.25797      6.44084        -0.030873      0.011024      0.125711
      3.88942      3.26664     14.71521         0.156740      0.151329     -0.064034
      5.82502      3.25688     11.90355        -0.031843     -0.004277      0.112421
      0.02432     19.60853      3.75044        -0.122841      0.111251      0.094219
      1.97922     19.58096      6.53744        -0.260135      0.073081     -0.238098
      0.01173     19.58251      9.15153         0.075413     -0.074266      0.088657
      1.94871     19.58565     11.99695        -0.060944      0.014449     -0.159814
      0.01706     19.58618     14.62089         0.099151     -0.120680      0.096535
      1.94775     19.58701      1.04479        -0.060969      0.018032     -0.127970
      3.88382     19.57878      3.68607         0.074817     -0.144417      0.115633
      5.81653     19.60131      6.48606         0.031216     -0.073156     -0.132761
      3.89292     19.58942      9.15682         0.117196     -0.131940      0.115656
      5.81818     19.59303     11.97827        -0.017398     -0.010223     -0.140599
      3.88477     19.58508     14.62287         0.149047     -0.158265      0.091404
      5.82693     19.59194      1.03061        -0.044094      0.001525     -0.127371
      7.01989      2.64566      3.40232         0.888970      0.819794      0.568706
      1.23096      2.68914      1.22811         0.040409      0.049634     -0.259685
      7.02637      2.66444      8.98507        -0.101641      0.059374      0.170937
      1.22418      2.66874      6.66965        -0.036736      0.077905     -0.202486
      7.02183      2.66976     14.47190        -0.182587     -0.014333      0.147234
      1.21549      2.67081     12.13254        -0.039424      0.082231     -0.207170
      3.14674      2.68778      3.54746        -0.207528     -0.042442      0.161041
      5.05328      2.68642      1.19321        -0.038686      0.104352     -0.207881
      3.15250      2.67136      9.02707        -0.215714     -0.032592      0.153510
      5.07531      2.67688      6.65540        -0.049437      0.075046     -0.209060
      3.15242      2.67614     14.49384        -0.230755     -0.047230      0.148247
      5.07746      2.67306     12.12827        -0.053264      0.077406     -0.200621
      7.02077     20.18235      4.03688         0.023169     -0.076498     -0.232836
      1.25422     20.17854      6.26059         0.096108     -0.121844      0.278119
      7.03436     20.18780      9.42122        -0.148041      0.004941     -0.157278
      1.22967     20.19068     11.73483        -0.030743     -0.092582      0.211083
      7.01861     20.17727     14.86226        -0.174593      0.013515     -0.156195
      1.21666     20.18116      0.79190        -0.034839     -0.085748      0.205522
      3.14554     20.16544      3.91910        -0.173985      0.036447     -0.173509
      5.04391     20.16066      6.29155        -0.108535     -0.044553      0.186783
      3.14964     20.17942      9.36218        -0.196001      0.018481     -0.170409
      5.07022     20.17525     11.75126        -0.063398     -0.069904      0.202902
      3.14748     20.17544     14.84488        -0.218886      0.034700     -0.149546
      5.07932     20.17619      0.80594        -0.037599     -0.078533      0.212036
      6.37726     27.06950     10.52768         0.017918      0.043079     -0.038369
      5.72423     26.13343     11.89413        -0.043049      0.044677     -0.043064
      7.49185     26.24558     11.66295        -0.178401      0.016706     -0.060830
      7.29449     23.46028     11.56933        -0.222327      0.005319     -0.078975
      5.56081     23.80764     11.81595        -0.106654     -0.044935      0.010030
      6.07718     22.88276     10.38647        -0.016879     -0.104953     -0.087018
      6.15323     27.19168      7.08915         0.062086      0.312321      0.336850
      6.85866     26.43805      5.61668        -0.498943     -0.016098      0.513567
      5.08143     26.37816      5.91377         0.302687      0.090590      0.228398
      4.91867     24.02110      5.84101         0.308581     -0.157344      0.239296
      6.67157     23.72741      5.54007        -0.482421      0.051463      0.508914
      5.85723     22.99820      6.96713         0.017797     -0.410664      0.367823
      0.21869     26.19118      8.62864         0.332013      0.303401     -0.004364
      0.05657     23.65991      8.55200         0.291096     -0.358494     -0.027808
      6.44769     24.96644     10.28740         0.133885     -0.097552     -0.573619
      6.19958     25.07894      7.14678         0.517610     -0.165996      1.272894
      6.51686     26.16070     11.12573         0.188988     -0.279654      0.088494
      6.34138     23.71672     11.04431         0.371218      0.396342      0.053969
      6.07201     26.33317      6.43278         0.047521     -0.515990     -1.259496
      5.90218     23.89311      6.36197         0.110543      0.739959     -1.236644
 -----------------------------------------------------------------------------------
    total drift:                               -0.142634      0.184607      0.076430


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -895.9969212777 eV

  energy  without entropy=     -896.0103166394  energy(sigma->0) =     -896.00138640
 
 d Force = 0.1340140E+00[ 0.123E+00, 0.145E+00]  d Energy = 0.1341062E+00-0.923E-04
 d Force =-0.5532219E+02[-0.551E+02,-0.556E+02]  d Ewald  =-0.5532162E+02-0.566E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.134106  1 .order   -0.134014   -0.144821   -0.123207
  (g-gl).g = 0.120E+01      g.g   = 0.134E+01  gl.gl    = 0.698E+00
 g(Force)  = 0.134E+01   g(Stress)= 0.000E+00 ortho     =-0.252E-01
 gamma     =   1.71722
 trial     =   0.11167
 opt step  =   0.44668  (harmonic =   0.74824) maximal distance =0.08642377
 next E    =  -896.347994   (d E  =  -0.48518)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1198068E+00  (-0.1100580E+02)
 number of electron     595.9999741 magnetization 
 augmentation part       -4.8339282 magnetization 

  free energy =  -0.895877107540E+03  energy without entropy=  -0.895890380448E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3833749E+00  (-0.4185734E+00)
 number of electron     595.9999743 magnetization 
 augmentation part       -4.8843246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9205
  0.9205

  free energy =  -0.896260482414E+03  energy without entropy=  -0.896273818565E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.3233958E-02  (-0.7170886E-02)
 number of electron     595.9999743 magnetization 
 augmentation part       -4.8708424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5759
  1.0360  2.1158

  free energy =  -0.896257248456E+03  energy without entropy=  -0.896270597038E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.7255579E-02  (-0.8829610E-02)
 number of electron     595.9999743 magnetization 
 augmentation part       -4.9194724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3058
  2.2524  0.9126  0.7525

  free energy =  -0.896264504036E+03  energy without entropy=  -0.896277870145E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2752799E-03  (-0.1984995E-02)
 number of electron     595.9999743 magnetization 
 augmentation part       -4.9128551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2777
  2.3784  0.8881  0.9222  0.9222

  free energy =  -0.896264228756E+03  energy without entropy=  -0.896277592226E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1475569E-03  (-0.7273610E-03)
 number of electron     595.9999743 magnetization 
 augmentation part       -4.8905662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2893
  2.4167  1.0670  1.0670  0.9479  0.9479

  free energy =  -0.896264081199E+03  energy without entropy=  -0.896277437325E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1366791E-03  (-0.4423768E-04)
 number of electron     595.9999743 magnetization 
 augmentation part       -4.8894362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3429
  2.5418  1.5405  1.2339  0.8514  0.9448  0.9448

  free energy =  -0.896264217878E+03  energy without entropy=  -0.896277570838E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1618040E-03  (-0.2620159E-04)
 number of electron     595.9999743 magnetization 
 augmentation part       -4.8900423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3295
  2.6299  1.5665  0.9396  0.9396  1.3103  0.9912  0.9294

  free energy =  -0.896264379682E+03  energy without entropy=  -0.896277734704E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.7866950E-04  (-0.4749197E-05)
 number of electron     595.9999743 magnetization 
 augmentation part       -4.8904523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3263
  2.6184  1.8406  0.9412  0.9412  1.1698  1.1698  0.8907  1.0384

  free energy =  -0.896264458351E+03  energy without entropy=  -0.896277814190E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.4521022E-04  (-0.1004175E-05)
 number of electron     595.9999743 magnetization 
 augmentation part       -4.8905314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3900
  2.7983  2.2382  1.3991  1.3991  0.9442  0.9442  0.9131  0.9369  0.9369

  free energy =  -0.896264503562E+03  energy without entropy=  -0.896277859217E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3949821E-04  (-0.1746813E-05)
 number of electron     595.9999743 magnetization 
 augmentation part       -4.8904028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3578
  2.7846  2.2782  1.3534  1.3534  0.9183  0.9183  0.9530  0.9530  1.0330  1.0330

  free energy =  -0.896264543060E+03  energy without entropy=  -0.896277898804E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.7005117E-05  (-0.2998257E-06)
 number of electron     595.9999743 magnetization 
 augmentation part       -4.8904028 magnetization 

  free energy =  -0.896264550065E+03  energy without entropy=  -0.896277905987E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.2269       2 -87.2271       3 -87.2246       4 -87.2240       5 -87.3365
       6 -87.3265       7 -87.3240       8 -87.3249       9 -87.0997      10 -87.1024
      11 -87.0846      12 -87.0854      13 -87.2193      14 -87.2194      15 -87.2100
      16 -87.2106      17 -87.2221      18 -87.2219      19 -87.2238      20 -87.2236
      21 -87.3326      22 -87.3341      23 -87.3327      24 -87.3343      25 -87.0896
      26 -87.0823      27 -87.0857      28 -87.0797      29 -87.2042      30 -87.2113
      31 -87.2051      32 -87.2094      33 -87.2214      34 -87.2205      35 -87.2239
      36 -87.2223      37 -87.3247      38 -87.3262      39 -87.3265      40 -87.3300
      41 -87.0821      42 -87.0825      43 -87.0799      44 -87.0857      45 -87.2068
      46 -87.2058      47 -87.2094      48 -87.2091      49 -87.2203      50 -87.2197
      51 -87.2246      52 -87.2242      53 -87.3101      54 -87.3133      55 -87.3199
      56 -87.3182      57 -87.0786      58 -87.0759      59 -87.0858      60 -87.0868
      61 -87.2025      62 -87.2046      63 -87.2108      64 -87.2097      65 -87.2222
      66 -87.2217      67 -87.2225      68 -87.2233      69 -87.3329      70 -87.3251
      71 -87.3342      72 -87.3231      73 -87.0852      74 -87.0783      75 -87.0856
      76 -87.0800      77 -87.2013      78 -87.2109      79 -87.2077      80 -87.2113
      81 -87.2213      82 -87.2221      83 -87.2231      84 -87.2226      85 -87.3208
      86 -87.3256      87 -87.3216      88 -87.3252      89 -87.0791      90 -87.0816
      91 -87.0801      92 -87.0848      93 -87.2092      94 -87.2029      95 -87.2121
      96 -87.2085      97 -87.3306      98 -74.3518      99 -74.2879     100 -74.2948
     101 -74.2988     102 -74.2955     103 -74.3107     104 -74.2826     105 -74.3147
     106 -74.3073     107 -74.2936     108 -74.3090     109 -74.3073     110 -74.3090
     111 -74.3009     112 -74.2971     113 -74.2960     114 -74.2995     115 -74.3070
     116 -74.2867     117 -74.2907     118 -74.3114     119 -74.3051     120 -74.3050
     121 -74.2966     122 -38.1743     123 -38.6841     124 -38.5058     125 -38.5000
     126 -38.4580     127 -38.4791     128 -38.4425     129 -38.5525     130 -38.4347
     131 -38.4601     132 -38.4243     133 -38.4664     134 -38.4595     135 -38.4250
     136 -38.4877     137 -38.4893     138 -38.4434     139 -38.4739     140 -38.4156
     141 -38.4237     142 -38.4150     143 -38.4650     144 -38.4148     145 -38.4419
     146 -35.9980     147 -35.8206     148 -35.6226     149 -35.6576     150 -35.8702
     151 -36.0663     152 -35.9347     153 -35.4148     154 -35.6965     155 -35.7041
     156 -35.4428     157 -35.9230     158 -34.4680     159 -34.4842     160 -66.9955
     161 -67.0066     162 -53.1433     163 -53.1647     164 -53.1281     165 -53.1245
 
 
 
 E-fermi :   2.0389     XC(G=0):  -6.8271     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7163      2.00000
      2     -18.6972      2.00000
      3     -18.6714      2.00000
      4     -18.6507      2.00000
      5     -18.6494      2.00000
      6     -18.6459      2.00000
      7     -18.5995      2.00000
      8     -18.5485      2.00000
      9     -18.5405      2.00000
     10     -18.5399      2.00000
     11     -18.5392      2.00000
     12     -18.5387      2.00000
     13     -18.5372      2.00000
     14     -18.5347      2.00000
     15     -18.5328      2.00000
     16     -18.5259      2.00000
     17     -18.5153      2.00000
     18     -18.5124      2.00000
     19     -18.4987      2.00000
     20     -18.4957      2.00000
     21     -18.4829      2.00000
     22     -18.4801      2.00000
     23     -18.4412      2.00000
     24     -18.4364      2.00000
     25     -16.2786      2.00000
     26     -16.0597      2.00000
     27     -11.4441      2.00000
     28     -11.3538      2.00000
     29      -9.8875      2.00000
     30      -9.7014      2.00000
     31      -9.6057      2.00000
     32      -9.4197      2.00000
     33      -9.4185      2.00000
     34      -9.1621      2.00000
     35      -9.1597      2.00000
     36      -9.0794      2.00000
     37      -9.0440      2.00000
     38      -8.6638      2.00000
     39      -8.6605      2.00000
     40      -8.3890      2.00000
     41      -8.1747      2.00000
     42      -8.1719      2.00000
     43      -8.0346      2.00000
     44      -8.0308      2.00000
     45      -7.9428      2.00000
     46      -7.9374      2.00000
     47      -7.9359      2.00000
     48      -7.9331      2.00000
     49      -7.7661      2.00000
     50      -7.7651      2.00000
     51      -7.7631      2.00000
     52      -7.7594      2.00000
     53      -7.7593      2.00000
     54      -7.7561      2.00000
     55      -7.7301      2.00000
     56      -7.6853      2.00000
     57      -7.6829      2.00000
     58      -7.6398      2.00000
     59      -7.6356      2.00000
     60      -7.6255      2.00000
     61      -7.6252      2.00000
     62      -7.6191      2.00000
     63      -7.6117      2.00000
     64      -7.3755      2.00000
     65      -7.3727      2.00000
     66      -7.2826      2.00000
     67      -7.2819      2.00000
     68      -7.2728      2.00000
     69      -7.2673      2.00000
     70      -7.0278      2.00000
     71      -6.9808      2.00000
     72      -6.9463      2.00000
     73      -6.9450      2.00000
     74      -6.8769      2.00000
     75      -6.8749      2.00000
     76      -6.8652      2.00000
     77      -6.8601      2.00000
     78      -6.7110      2.00000
     79      -6.7040      2.00000
     80      -6.5861      2.00000
     81      -6.5793      2.00000
     82      -6.5466      2.00000
     83      -6.5357      2.00000
     84      -6.3768      2.00000
     85      -6.3516      2.00000
     86      -6.3489      2.00000
     87      -6.2731      2.00000
     88      -6.2718      2.00000
     89      -6.2674      2.00000
     90      -6.2652      2.00000
     91      -5.9819      2.00000
     92      -5.7492      2.00000
     93      -5.6218      2.00000
     94      -5.5549      2.00000
     95      -5.5498      2.00000
     96      -5.5421      2.00000
     97      -5.5374      2.00000
     98      -5.5143      2.00000
     99      -5.5114      2.00000
    100      -5.5099      2.00000
    101      -5.5059      2.00000
    102      -5.4358      2.00000
    103      -5.4312      2.00000
    104      -5.3282      2.00000
    105      -5.1619      2.00000
    106      -5.1057      2.00000
    107      -5.1028      2.00000
    108      -4.9384      2.00000
    109      -4.9125      2.00000
    110      -4.9113      2.00000
    111      -4.9106      2.00000
    112      -4.9067      2.00000
    113      -4.8883      2.00000
    114      -4.7808      2.00000
    115      -4.7743      2.00000
    116      -4.7534      2.00000
    117      -4.7170      2.00000
    118      -4.7166      2.00000
    119      -4.7159      2.00000
    120      -4.7152      2.00000
    121      -4.5532      2.00000
    122      -4.5231      2.00000
    123      -4.5187      2.00000
    124      -4.5140      2.00000
    125      -4.5128      2.00000
    126      -4.4898      2.00000
    127      -4.4879      2.00000
    128      -4.4654      2.00000
    129      -4.4626      2.00000
    130      -4.4573      2.00000
    131      -4.4543      2.00000
    132      -4.4021      2.00000
    133      -4.3961      2.00000
    134      -4.2564      2.00000
    135      -4.2518      2.00000
    136      -4.0987      2.00000
    137      -3.9362      2.00000
    138      -3.9339      2.00000
    139      -3.8181      2.00000
    140      -3.8097      2.00000
    141      -3.6751      2.00000
    142      -3.6740      2.00000
    143      -3.6430      2.00000
    144      -3.6401      2.00000
    145      -3.6286      2.00000
    146      -3.4520      2.00000
    147      -3.3315      2.00000
    148      -3.3290      2.00000
    149      -3.2473      2.00000
    150      -3.0439      2.00000
    151      -3.0412      2.00000
    152      -3.0282      2.00000
    153      -3.0208      2.00000
    154      -3.0144      2.00000
    155      -2.9602      2.00000
    156      -2.9069      2.00000
    157      -2.7411      2.00000
    158      -2.7335      2.00000
    159      -2.6685      2.00000
    160      -2.6183      2.00000
    161      -2.6164      2.00000
    162      -2.6154      2.00000
    163      -2.6138      2.00000
    164      -2.5657      2.00000
    165      -2.5648      2.00000
    166      -2.5633      2.00000
    167      -2.5625      2.00000
    168      -2.4719      2.00000
    169      -2.3457      2.00000
    170      -2.3322      2.00000
    171      -2.3265      2.00000
    172      -2.3063      2.00000
    173      -2.3025      2.00000
    174      -2.2624      2.00000
    175      -2.2350      2.00000
    176      -2.2262      2.00000
    177      -2.2242      2.00000
    178      -2.2141      2.00000
    179      -2.0538      2.00000
    180      -2.0523      2.00000
    181      -2.0463      2.00000
    182      -1.9841      2.00000
    183      -1.9791      2.00000
    184      -1.9722      2.00000
    185      -1.9642      2.00000
    186      -1.9550      2.00000
    187      -1.9502      2.00000
    188      -1.9268      2.00000
    189      -1.9136      2.00000
    190      -1.9128      2.00000
    191      -1.9039      2.00000
    192      -1.9018      2.00000
    193      -1.8987      2.00000
    194      -1.8903      2.00000
    195      -1.8889      2.00000
    196      -1.8468      2.00000
    197      -1.8418      2.00000
    198      -1.8178      2.00000
    199      -1.8088      2.00000
    200      -1.8062      2.00000
    201      -1.8025      2.00000
    202      -1.7088      2.00000
    203      -1.7070      2.00000
    204      -1.4998      2.00000
    205      -1.4892      2.00000
    206      -1.4775      2.00000
    207      -1.4755      2.00000
    208      -1.4741      2.00000
    209      -1.4723      2.00000
    210      -1.4526      2.00000
    211      -1.4468      2.00000
    212      -1.4330      2.00000
    213      -1.4317      2.00000
    214      -1.4309      2.00000
    215      -1.4297      2.00000
    216      -1.3701      2.00000
    217      -1.3639      2.00000
    218      -1.2771      2.00000
    219      -1.2759      2.00000
    220      -1.1899      2.00000
    221      -1.0929      2.00000
    222      -1.0888      2.00000
    223      -0.8748      2.00000
    224      -0.8738      2.00000
    225      -0.8580      2.00000
    226      -0.8573      2.00000
    227      -0.8380      2.00000
    228      -0.7758      2.00000
    229      -0.7268      2.00000
    230      -0.7247      2.00000
    231      -0.7217      2.00000
    232      -0.7212      2.00000
    233      -0.6888      2.00000
    234      -0.6878      2.00000
    235      -0.5757      2.00000
    236      -0.5357      2.00000
    237      -0.5319      2.00000
    238      -0.4730      2.00000
    239      -0.4701      2.00000
    240      -0.4692      2.00000
    241      -0.4677      2.00000
    242      -0.4640      2.00000
    243      -0.4612      2.00000
    244      -0.4198      2.00000
    245      -0.4191      2.00000
    246      -0.3948      2.00000
    247      -0.1780      2.00000
    248      -0.1753      2.00000
    249      -0.0481      2.00000
    250      -0.0140      2.00000
    251      -0.0131      2.00000
    252      -0.0112      2.00000
    253      -0.0104      2.00000
    254      -0.0085      2.00000
    255      -0.0035      2.00000
    256      -0.0004      2.00000
    257       0.0001      2.00000
    258       0.1032      2.00000
    259       0.1057      2.00000
    260       0.1521      2.00000
    261       0.2359      2.00000
    262       0.2366      2.00000
    263       0.2414      2.00000
    264       0.2434      2.00000
    265       0.2479      2.00000
    266       0.2533      2.00000
    267       0.3443      2.00000
    268       0.3499      2.00000
    269       0.5464      2.00000
    270       0.5471      2.00000
    271       0.5510      2.00000
    272       0.5517      2.00000
    273       0.5584      2.00000
    274       0.6555      2.00000
    275       0.6568      2.00000
    276       0.6582      2.00000
    277       0.6630      2.00000
    278       0.7524      2.00000
    279       0.7533      2.00000
    280       0.8002      2.00000
    281       0.8112      2.00000
    282       0.8153      2.00000
    283       0.8514      2.00000
    284       1.0066      2.00000
    285       1.0136      2.00000
    286       1.0152      2.00000
    287       1.0670      2.00000
    288       1.1060      2.00000
    289       1.1076      2.00000
    290       1.1238      2.00000
    291       1.2172      2.00000
    292       1.2276      2.00000
    293       1.2302      2.00000
    294       1.2351      2.00000
    295       1.5109      2.00121
    296       1.5684      2.00436
    297       1.8359      2.05325
    298       1.8925      1.94124
    299       2.6795     -0.00006
    300       2.8437     -0.00000
    301       2.8459     -0.00000
    302       2.9046     -0.00000
    303       2.9090     -0.00000
    304       2.9213     -0.00000
    305       2.9871     -0.00000
    306       2.9883     -0.00000
    307       3.0274     -0.00000
    308       3.2548     -0.00000
    309       3.2576     -0.00000
    310       3.3940     -0.00000
    311       3.5330     -0.00000
    312       3.5367     -0.00000
    313       3.5447     -0.00000
    314       3.5788     -0.00000
    315       3.5800     -0.00000
    316       3.7624     -0.00000
    317       3.7657     -0.00000
    318       3.7740     -0.00000
    319       3.7772     -0.00000
    320       3.8242     -0.00000
    321       3.8254     -0.00000
    322       3.8272     -0.00000
    323       3.8281     -0.00000
    324       3.8322     -0.00000
    325       3.8345     -0.00000
    326       3.8751     -0.00000
    327       3.8762     -0.00000
    328       3.9107     -0.00000
    329       3.9449     -0.00000
    330       3.9483     -0.00000
    331       3.9484     -0.00000
    332       3.9492     -0.00000
    333       4.0078     -0.00000
    334       4.0132     -0.00000
    335       4.1318     -0.00000
    336       4.1349     -0.00000
    337       4.1745     -0.00000
    338       4.1757     -0.00000
    339       4.1789     -0.00000
    340       4.1875     -0.00000
    341       4.2244     -0.00000
    342       4.2570     -0.00000
    343       4.2606     -0.00000
    344       4.4438     -0.00000
    345       4.4477     -0.00000
    346       4.4528     -0.00000
    347       4.5044     -0.00000
    348       4.5351     -0.00000
    349       4.5508     -0.00000
    350       4.5525     -0.00000
    351       4.5555     -0.00000
    352       4.5596     -0.00000
    353       4.6386     -0.00000
    354       4.6439     -0.00000
    355       4.7712     -0.00000
    356       4.7900     -0.00000
    357       4.8067     -0.00000
    358       4.8162     -0.00000
    359       4.8416     -0.00000
    360       4.8498     -0.00000
    361       4.8528     -0.00000
    362       4.8546     -0.00000
    363       4.8553     -0.00000
    364       4.9642     -0.00000
    365       4.9912     -0.00000
    366       5.0439     -0.00000
    367       5.0443     -0.00000
    368       5.1266     -0.00000
    369       5.1646     -0.00000
    370       5.2464     -0.00000
    371       5.2772     -0.00000
    372       5.2820     -0.00000
    373       5.3217     -0.00000
    374       5.3249     -0.00000
    375       5.3454     -0.00000
    376       5.4166     -0.00000
    377       5.4227     -0.00000
    378       5.4553     -0.00000
    379       5.4672     -0.00000
    380       5.4998     -0.00000
    381       5.5084     -0.00000
    382       5.5144     -0.00000
    383       5.5271     -0.00000
    384       5.5375     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.6745      2.00000
      2     -18.6551      2.00000
      3     -18.6500      2.00000
      4     -18.6353      2.00000
      5     -18.6329      2.00000
      6     -18.6233      2.00000
      7     -18.6195      2.00000
      8     -18.6111      2.00000
      9     -18.6097      2.00000
     10     -18.6062      2.00000
     11     -18.6012      2.00000
     12     -18.5920      2.00000
     13     -18.5124      2.00000
     14     -18.5083      2.00000
     15     -18.5046      2.00000
     16     -18.4989      2.00000
     17     -18.4955      2.00000
     18     -18.4930      2.00000
     19     -18.4890      2.00000
     20     -18.4836      2.00000
     21     -18.4679      2.00000
     22     -18.4644      2.00000
     23     -18.4501      2.00000
     24     -18.4492      2.00000
     25     -16.2785      2.00000
     26     -16.0597      2.00000
     27     -11.4441      2.00000
     28     -11.3538      2.00000
     29      -9.7014      2.00000
     30      -9.3655      2.00000
     31      -9.3614      2.00000
     32      -9.0984      2.00000
     33      -9.0921      2.00000
     34      -9.0794      2.00000
     35      -8.9256      2.00000
     36      -8.9243      2.00000
     37      -8.9215      2.00000
     38      -8.9198      2.00000
     39      -8.6864      2.00000
     40      -8.6839      2.00000
     41      -8.6809      2.00000
     42      -8.6773      2.00000
     43      -8.5618      2.00000
     44      -8.5567      2.00000
     45      -8.2210      2.00000
     46      -8.2190      2.00000
     47      -8.2171      2.00000
     48      -8.2126      2.00000
     49      -7.9553      2.00000
     50      -7.9516      2.00000
     51      -7.8096      2.00000
     52      -7.8055      2.00000
     53      -7.8028      2.00000
     54      -7.7992      2.00000
     55      -7.6423      2.00000
     56      -7.6398      2.00000
     57      -7.6389      2.00000
     58      -7.6357      2.00000
     59      -7.6046      2.00000
     60      -7.5980      2.00000
     61      -7.5963      2.00000
     62      -7.5901      2.00000
     63      -7.3377      2.00000
     64      -7.3301      2.00000
     65      -7.2541      2.00000
     66      -7.2509      2.00000
     67      -7.2498      2.00000
     68      -7.2477      2.00000
     69      -7.2448      2.00000
     70      -7.2421      2.00000
     71      -7.2410      2.00000
     72      -7.2381      2.00000
     73      -6.9805      2.00000
     74      -6.8718      2.00000
     75      -6.8581      2.00000
     76      -6.8545      2.00000
     77      -6.8511      2.00000
     78      -6.6410      2.00000
     79      -6.6281      2.00000
     80      -6.6258      2.00000
     81      -6.6213      2.00000
     82      -6.6159      2.00000
     83      -6.6023      2.00000
     84      -6.5608      2.00000
     85      -6.5541      2.00000
     86      -6.5435      2.00000
     87      -6.5265      2.00000
     88      -6.1463      2.00000
     89      -6.1415      2.00000
     90      -5.9174      2.00000
     91      -5.9103      2.00000
     92      -5.7226      2.00000
     93      -5.7126      2.00000
     94      -5.6215      2.00000
     95      -5.5026      2.00000
     96      -5.4981      2.00000
     97      -5.4919      2.00000
     98      -5.4892      2.00000
     99      -5.4330      2.00000
    100      -5.4318      2.00000
    101      -5.3826      2.00000
    102      -5.3772      2.00000
    103      -5.3698      2.00000
    104      -5.3669      2.00000
    105      -5.1616      2.00000
    106      -4.9728      2.00000
    107      -4.9692      2.00000
    108      -4.9582      2.00000
    109      -4.9517      2.00000
    110      -4.9427      2.00000
    111      -4.9295      2.00000
    112      -4.9240      2.00000
    113      -4.8882      2.00000
    114      -4.7543      2.00000
    115      -4.5069      2.00000
    116      -4.5061      2.00000
    117      -4.5049      2.00000
    118      -4.5024      2.00000
    119      -4.4502      2.00000
    120      -4.4453      2.00000
    121      -4.4321      2.00000
    122      -4.4258      2.00000
    123      -4.1684      2.00000
    124      -4.1673      2.00000
    125      -4.1649      2.00000
    126      -4.1630      2.00000
    127      -4.1092      2.00000
    128      -4.1048      2.00000
    129      -4.0991      2.00000
    130      -4.0976      2.00000
    131      -4.0958      2.00000
    132      -4.0904      2.00000
    133      -4.0840      2.00000
    134      -3.7546      2.00000
    135      -3.7432      2.00000
    136      -3.7331      2.00000
    137      -3.7287      2.00000
    138      -3.4952      2.00000
    139      -3.4870      2.00000
    140      -3.4812      2.00000
    141      -3.4622      2.00000
    142      -3.4602      2.00000
    143      -3.4592      2.00000
    144      -3.4517      2.00000
    145      -3.2484      2.00000
    146      -3.1120      2.00000
    147      -3.1050      2.00000
    148      -3.1019      2.00000
    149      -3.0990      2.00000
    150      -3.0805      2.00000
    151      -3.0733      2.00000
    152      -3.0132      2.00000
    153      -2.9074      2.00000
    154      -2.7464      2.00000
    155      -2.7335      2.00000
    156      -2.6999      2.00000
    157      -2.6873      2.00000
    158      -2.6753      2.00000
    159      -2.6715      2.00000
    160      -2.6681      2.00000
    161      -2.6653      2.00000
    162      -2.5780      2.00000
    163      -2.5772      2.00000
    164      -2.5751      2.00000
    165      -2.5738      2.00000
    166      -2.5461      2.00000
    167      -2.5397      2.00000
    168      -2.5363      2.00000
    169      -2.5319      2.00000
    170      -2.4706      2.00000
    171      -2.3446      2.00000
    172      -2.3442      2.00000
    173      -2.3409      2.00000
    174      -2.2382      2.00000
    175      -2.2355      2.00000
    176      -2.2034      2.00000
    177      -2.1889      2.00000
    178      -2.1714      2.00000
    179      -2.1570      2.00000
    180      -2.1105      2.00000
    181      -2.1031      2.00000
    182      -2.0976      2.00000
    183      -2.0911      2.00000
    184      -2.0744      2.00000
    185      -2.0720      2.00000
    186      -2.0581      2.00000
    187      -2.0520      2.00000
    188      -1.9815      2.00000
    189      -1.9701      2.00000
    190      -1.9353      2.00000
    191      -1.9291      2.00000
    192      -1.9259      2.00000
    193      -1.9177      2.00000
    194      -1.9169      2.00000
    195      -1.7754      2.00000
    196      -1.7569      2.00000
    197      -1.7432      2.00000
    198      -1.7329      2.00000
    199      -1.7102      2.00000
    200      -1.7047      2.00000
    201      -1.7012      2.00000
    202      -1.6965      2.00000
    203      -1.6835      2.00000
    204      -1.6473      2.00000
    205      -1.6425      2.00000
    206      -1.6424      2.00000
    207      -1.6056      2.00000
    208      -1.6044      2.00000
    209      -1.5916      2.00000
    210      -1.5897      2.00000
    211      -1.5761      2.00000
    212      -1.5531      2.00000
    213      -1.5439      2.00000
    214      -1.5412      2.00000
    215      -1.5136      2.00000
    216      -1.5080      2.00000
    217      -1.4684      2.00000
    218      -1.4648      2.00000
    219      -1.4520      2.00000
    220      -1.4503      2.00000
    221      -1.4465      2.00000
    222      -1.4449      2.00000
    223      -1.2764      2.00000
    224      -1.2742      2.00000
    225      -1.2613      2.00000
    226      -1.2558      2.00000
    227      -1.1979      2.00000
    228      -1.1920      2.00000
    229      -1.1919      2.00000
    230      -1.1911      2.00000
    231      -1.0049      2.00000
    232      -1.0041      2.00000
    233      -1.0032      2.00000
    234      -1.0019      2.00000
    235      -0.9537      2.00000
    236      -0.9467      2.00000
    237      -0.7603      2.00000
    238      -0.7577      2.00000
    239      -0.6810      2.00000
    240      -0.6785      2.00000
    241      -0.6688      2.00000
    242      -0.6675      2.00000
    243      -0.5986      2.00000
    244      -0.5972      2.00000
    245      -0.5898      2.00000
    246      -0.5897      2.00000
    247      -0.5581      2.00000
    248      -0.5513      2.00000
    249      -0.5324      2.00000
    250      -0.5271      2.00000
    251      -0.4517      2.00000
    252      -0.4404      2.00000
    253      -0.1965      2.00000
    254      -0.1962      2.00000
    255      -0.1936      2.00000
    256      -0.1933      2.00000
    257      -0.1111      2.00000
    258      -0.1096      2.00000
    259      -0.1040      2.00000
    260      -0.1029      2.00000
    261      -0.0454      2.00000
    262      -0.0256      2.00000
    263      -0.0171      2.00000
    264      -0.0147      2.00000
    265      -0.0077      2.00000
    266      -0.0065      2.00000
    267       0.1009      2.00000
    268       0.1059      2.00000
    269       0.2389      2.00000
    270       0.2431      2.00000
    271       0.2541      2.00000
    272       0.2564      2.00000
    273       0.3594      2.00000
    274       0.3701      2.00000
    275       0.3806      2.00000
    276       0.3877      2.00000
    277       0.4148      2.00000
    278       0.4309      2.00000
    279       0.4617      2.00000
    280       0.4668      2.00000
    281       0.4789      2.00000
    282       0.4825      2.00000
    283       0.6917      2.00000
    284       0.6940      2.00000
    285       0.7086      2.00000
    286       0.7118      2.00000
    287       0.8508      2.00000
    288       1.0059      2.00000
    289       1.0235      2.00000
    290       1.0250      2.00000
    291       1.0294      2.00000
    292       1.0304      2.00000
    293       1.0424      2.00000
    294       1.0488      2.00000
    295       1.0640      2.00000
    296       1.0674      2.00000
    297       1.0764      2.00000
    298       1.0778      2.00000
    299       2.9516     -0.00000
    300       2.9587     -0.00000
    301       3.1924     -0.00000
    302       3.1932     -0.00000
    303       3.5937     -0.00000
    304       3.6048     -0.00000
    305       3.6389     -0.00000
    306       3.6462     -0.00000
    307       3.6910     -0.00000
    308       3.6949     -0.00000
    309       3.6987     -0.00000
    310       3.7000     -0.00000
    311       3.8522     -0.00000
    312       3.8527     -0.00000
    313       3.8540     -0.00000
    314       3.8574     -0.00000
    315       4.0895     -0.00000
    316       4.1012     -0.00000
    317       4.1029     -0.00000
    318       4.1059     -0.00000
    319       4.1172     -0.00000
    320       4.1211     -0.00000
    321       4.1235     -0.00000
    322       4.1289     -0.00000
    323       4.1332     -0.00000
    324       4.1369     -0.00000
    325       4.3141     -0.00000
    326       4.3189     -0.00000
    327       4.3241     -0.00000
    328       4.3275     -0.00000
    329       4.5643     -0.00000
    330       4.5657     -0.00000
    331       4.5719     -0.00000
    332       4.5764     -0.00000
    333       4.6361     -0.00000
    334       4.6377     -0.00000
    335       4.6521     -0.00000
    336       4.6540     -0.00000
    337       4.7653     -0.00000
    338       4.7878     -0.00000
    339       4.8303     -0.00000
    340       4.8405     -0.00000
    341       4.9219     -0.00000
    342       4.9228     -0.00000
    343       4.9289     -0.00000
    344       4.9319     -0.00000
    345       4.9690     -0.00000
    346       4.9727     -0.00000
    347       4.9809     -0.00000
    348       4.9836     -0.00000
    349       5.1080     -0.00000
    350       5.1130     -0.00000
    351       5.1787     -0.00000
    352       5.2462     -0.00000
    353       5.2482     -0.00000
    354       5.2532     -0.00000
    355       5.2541     -0.00000
    356       5.2632     -0.00000
    357       5.2661     -0.00000
    358       5.2670     -0.00000
    359       5.2701     -0.00000
    360       5.3522     -0.00000
    361       5.4365     -0.00000
    362       5.4453     -0.00000
    363       5.4564     -0.00000
    364       5.4591     -0.00000
    365       5.4623     -0.00000
    366       5.4628     -0.00000
    367       5.4760     -0.00000
    368       5.5088     -0.00000
    369       5.5128     -0.00000
    370       5.5158     -0.00000
    371       5.5260     -0.00000
    372       5.5467     -0.00000
    373       5.5516     -0.00000
    374       5.5671     -0.00000
    375       5.5765     -0.00000
    376       5.5941     -0.00000
    377       5.6882     -0.00000
    378       5.7122     -0.00000
    379       5.7221     -0.00000
    380       5.7270     -0.00000
    381       5.7375     -0.00000
    382       5.7441     -0.00000
    383       5.7601     -0.00000
    384       5.7665     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.882  26.346  -0.000   0.000   0.000  -0.000   0.001   0.000
 26.346  36.765  -0.000   0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.000   4.248   0.000  -0.000   7.919   0.000  -0.000
  0.000   0.000   0.000   4.248  -0.000   0.000   7.919  -0.000
  0.000   0.000  -0.000  -0.000   4.248  -0.000  -0.000   7.919
 -0.000  -0.000   7.919   0.000  -0.000  14.774   0.000  -0.000
  0.001   0.001   0.000   7.919  -0.000   0.000  14.774  -0.000
  0.000   0.000  -0.000  -0.000   7.919  -0.000  -0.000  14.773
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001   0.000  -0.000  -0.001   0.001  -0.000
 -2.060   0.880   0.001  -0.005   0.001   0.000   0.000  -0.000
  0.001   0.001   2.900  -0.003  -0.000  -0.649   0.001  -0.000
  0.000  -0.005  -0.003   2.894   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.936  -0.000  -0.000  -0.654
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.001  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22300.89159-31025.92398 21848.88785    63.88116   -25.36283   111.21876
  Hartree 29523.01951-23679.23370 29287.07805    40.42412   -24.17482    75.73593
  E(xc)   -2179.07219 -2175.07618 -2181.15608     0.07841     0.06389     0.11017
  Local  -59257.63293 47479.73288-58779.81120  -101.40353    50.68910  -183.76491
  n-local  2988.16834  3030.48686  2973.91757     0.79951    -0.40298     1.08525
  augment  -400.95292  -406.27022  -379.09015    -0.11994    -0.09277    -0.12973
  Kinetic  6764.16121  6510.06681  6969.84648    -3.42090    -2.52837    -4.61410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total        0.9336144     -3.8665314      2.0235402      0.2388344     -1.8087823     -0.3586191
  in kB        0.4141200     -1.7150633      0.8975744      0.1059389     -0.8023150     -0.1590714
  external PRESSURE =      -0.1344563 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.363E-01 0.273E+02 0.154E+01   -.231E-01 -.273E+02 -.165E+01   -.314E-01 -.428E-01 0.116E+00   0.233E-06 -.219E-03 -.629E-04
   0.222E-01 -.164E+02 0.163E+01   -.751E-02 0.163E+02 -.152E+01   -.321E-01 0.559E-01 -.113E+00   0.325E-05 0.660E-04 -.331E-04
   0.590E-01 0.272E+02 0.154E+01   -.416E-01 -.271E+02 -.142E+01   -.341E-01 -.562E-01 -.124E+00   -.581E-06 -.215E-03 -.901E-04
   0.482E-01 -.167E+02 0.700E+00   -.297E-01 0.167E+02 -.822E+00   -.349E-01 0.561E-01 0.123E+00   -.244E-05 0.253E-04 0.544E-05
   0.217E+01 -.125E+03 0.126E+01   -.273E+01 0.124E+03 0.153E+01   0.672E+00 0.108E+01 -.269E+01   -.763E-04 -.783E-03 -.252E-04
   0.393E+01 0.138E+03 0.187E+02   -.447E+01 -.137E+03 -.215E+02   0.684E+00 -.575E+00 0.255E+01   -.132E-03 0.136E-02 -.273E-04
   0.435E+01 -.124E+03 0.284E+02   -.478E+01 0.122E+03 -.311E+02   0.691E+00 0.151E+01 0.272E+01   0.124E-04 -.838E-03 -.121E-03
   0.297E+01 0.146E+03 -.111E+02   -.351E+01 -.145E+03 0.139E+02   0.730E+00 -.169E+01 -.289E+01   -.469E-04 0.884E-03 -.636E-04
   0.640E+00 0.121E+03 -.123E+01   -.630E+00 -.122E+03 0.372E+00   0.867E-02 0.641E+00 0.108E+01   -.205E-05 -.114E-03 0.807E-04
   0.302E+00 -.113E+03 0.106E+02   -.296E+00 0.114E+03 -.976E+01   0.323E-01 -.659E+00 -.108E+01   0.395E-05 0.173E-03 0.932E-04
   0.321E+00 0.119E+03 0.873E+01   -.345E+00 -.120E+03 -.776E+01   0.842E-01 0.511E+00 -.133E+01   -.327E-04 -.172E-03 0.529E-04
   0.163E+00 -.115E+03 -.266E+01   -.191E+00 0.116E+03 0.167E+01   0.109E+00 -.590E+00 0.130E+01   -.194E-04 0.184E-03 0.514E-04
   -.378E+00 -.597E+02 0.283E+01   0.365E+00 0.597E+02 -.294E+01   -.251E-01 -.187E+00 0.266E+00   0.878E-05 0.298E-03 0.701E-04
   -.328E+00 0.718E+02 0.229E+01   0.314E+00 -.718E+02 -.219E+01   -.258E-01 0.184E+00 -.251E+00   0.339E-05 -.331E-03 -.241E-04
   -.322E+00 -.575E+02 0.445E+01   0.315E+00 0.576E+02 -.426E+01   -.274E-01 -.399E+00 -.421E+00   -.363E-05 0.351E-03 0.558E-04
   -.318E+00 0.715E+02 -.387E+00   0.298E+00 -.716E+02 0.194E+00   -.187E-01 0.420E+00 0.434E+00   -.535E-05 -.267E-03 0.138E-04
   0.731E-02 0.272E+02 -.715E+00   0.404E-02 -.272E+02 0.586E+00   -.307E-01 -.509E-01 0.126E+00   0.194E-05 -.189E-03 0.271E-04
   0.152E-01 -.144E+02 0.315E+00   -.141E-02 0.143E+02 -.183E+00   -.316E-01 0.476E-01 -.125E+00   0.249E-05 0.273E-03 -.224E-04
   0.526E-02 0.272E+02 -.122E+01   0.779E-02 -.272E+02 0.134E+01   -.309E-01 -.601E-01 -.117E+00   0.180E-07 -.185E-03 0.505E-04
   0.185E-01 -.146E+02 0.115E+01   -.457E-02 0.145E+02 -.126E+01   -.319E-01 0.550E-01 0.121E+00   -.125E-05 0.238E-03 -.146E-04
   0.172E+01 -.114E+03 -.219E+02   -.225E+01 0.113E+03 0.246E+02   0.653E+00 0.121E+01 -.274E+01   -.105E-03 -.156E-02 0.314E-03
   0.237E+01 0.130E+03 0.160E+02   -.295E+01 -.129E+03 -.188E+02   0.704E+00 -.137E+01 0.274E+01   -.897E-04 0.131E-02 -.894E-04
   0.266E+01 -.122E+03 0.603E+01   -.320E+01 0.121E+03 -.877E+01   0.675E+00 0.137E+01 0.279E+01   -.172E-04 -.104E-02 0.155E-03
   0.306E+01 0.134E+03 -.119E+02   -.359E+01 -.132E+03 0.147E+02   0.667E+00 -.146E+01 -.274E+01   -.379E-04 0.130E-02 0.167E-03
   0.179E+00 0.117E+03 -.688E+01   -.190E+00 -.118E+03 0.595E+01   0.438E-01 0.586E+00 0.124E+01   -.396E-05 -.303E-03 -.323E-04
   0.107E+00 -.102E+03 0.611E+01   -.129E+00 0.103E+03 -.514E+01   0.307E-01 -.456E+00 -.130E+01   0.240E-05 0.225E-04 0.291E-04
   0.192E+00 0.119E+03 0.204E+01   -.203E+00 -.119E+03 -.108E+01   0.455E-01 0.558E+00 -.131E+01   -.350E-06 -.297E-03 -.395E-04
   0.196E+00 -.103E+03 -.160E+01   -.201E+00 0.104E+03 0.595E+00   0.372E-01 -.661E+00 0.141E+01   -.928E-05 0.361E-04 0.639E-04
   -.411E+00 -.558E+02 -.263E+01   0.406E+00 0.560E+02 0.242E+01   -.262E-01 -.444E+00 0.448E+00   0.407E-05 0.430E-03 -.957E-05
   -.387E+00 0.692E+02 0.124E+01   0.382E+00 -.692E+02 -.107E+01   -.292E-01 0.321E+00 -.357E+00   0.246E-05 -.520E-03 -.393E-04
   -.446E+00 -.569E+02 -.171E+01   0.437E+00 0.571E+02 0.189E+01   -.235E-01 -.420E+00 -.410E+00   -.725E-05 0.383E-03 -.673E-04
   -.415E+00 0.691E+02 0.121E-01   0.390E+00 -.692E+02 -.209E+00   -.178E-01 0.450E+00 0.445E+00   -.984E-05 -.487E-03 -.432E-04
   0.250E-01 0.273E+02 -.102E+01   -.114E-01 -.273E+02 0.881E+00   -.318E-01 -.517E-01 0.141E+00   -.125E-06 -.199E-03 0.778E-04
   0.516E-02 -.160E+02 -.175E+01   0.936E-02 0.160E+02 0.189E+01   -.322E-01 0.477E-01 -.131E+00   0.143E-05 0.108E-03 0.185E-04
   0.300E-01 0.273E+02 -.122E+00   -.173E-01 -.272E+02 0.240E+00   -.314E-01 -.461E-01 -.125E+00   -.343E-05 -.214E-03 0.191E-04
   -.494E-02 -.154E+02 -.203E+01   0.147E-01 0.154E+02 0.191E+01   -.283E-01 0.464E-01 0.133E+00   -.490E-05 0.181E-03 0.338E-04
   0.310E+01 -.137E+03 -.244E+02   -.366E+01 0.136E+03 0.271E+02   0.676E+00 0.125E+01 -.267E+01   -.124E-04 -.207E-03 -.338E-04
   0.316E+01 0.141E+03 0.857E+01   -.373E+01 -.140E+03 -.113E+02   0.697E+00 -.119E+01 0.271E+01   -.539E-04 0.860E-03 -.273E-03
   0.346E+01 -.141E+03 0.140E+02   -.398E+01 0.140E+03 -.167E+02   0.642E+00 0.131E+01 0.270E+01   -.424E-04 -.307E-03 -.494E-04
   0.344E+01 0.138E+03 -.234E+02   -.395E+01 -.137E+03 0.262E+02   0.636E+00 -.132E+01 -.274E+01   -.129E-04 0.846E-03 -.642E-04
   0.520E+00 0.124E+03 -.732E+01   -.523E+00 -.124E+03 0.637E+01   0.455E-01 0.512E+00 0.128E+01   0.572E-05 -.563E-04 -.715E-04
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   0.584E+02 -.281E+02 0.467E+02   -.630E+02 0.286E+02 -.489E+02   0.472E+01 -.589E+00 0.241E+01   -.933E-04 -.758E-03 -.785E-03
   -.361E+02 -.205E+02 0.635E+02   0.391E+02 0.198E+02 -.666E+02   -.334E+01 0.853E+00 0.364E+01   -.388E-04 -.899E-03 -.898E-03
   0.906E+01 0.432E+01 -.117E+02   -.928E+01 -.884E+01 0.147E+02   0.248E+00 0.463E+01 -.303E+01   -.122E-03 -.125E-02 -.379E-03
   -.374E+02 -.260E+02 0.251E+01   0.392E+02 0.285E+02 -.258E+01   -.177E+01 -.248E+01 0.758E-01   -.229E-03 0.279E-03 0.121E-03
   -.333E+02 -.920E+01 0.515E+01   0.349E+02 0.642E+01 -.539E+01   -.145E+01 0.268E+01 0.236E+00   -.194E-03 -.967E-03 0.922E-05
   0.228E+02 -.971E+02 -.103E+02   -.274E+02 0.976E+02 0.831E+00   0.461E+01 -.655E+00 0.962E+01   -.122E-02 -.148E-02 0.267E-02
   0.385E+01 -.821E+02 0.632E+01   -.375E+01 0.817E+02 0.380E+01   0.199E-01 0.312E+00 -.965E+01   -.117E-02 -.143E-02 -.191E-02
   -.112E+01 -.102E+03 -.127E+03   0.132E+01 0.104E+03 0.129E+03   -.967E-01 -.284E+01 -.212E+01   -.539E-03 0.655E-03 0.200E-02
   0.171E+02 -.507E+02 -.117E+03   -.172E+02 0.483E+02 0.119E+03   0.353E+00 0.296E+01 -.201E+01   -.427E-03 -.299E-02 0.239E-02
   0.181E+02 -.974E+02 0.115E+03   -.184E+02 0.100E+03 -.117E+03   0.596E+00 -.278E+01 0.173E+01   -.342E-03 0.102E-02 -.192E-02
   0.360E+02 -.380E+02 0.124E+03   -.367E+02 0.353E+02 -.126E+03   0.954E+00 0.265E+01 0.185E+01   -.319E-03 -.323E-02 -.222E-02
 -----------------------------------------------------------------------------------------------
   0.600E+03 -.109E+01 0.955E+00   0.782E-13 0.223E-11 0.995E-13   -.600E+03 0.123E+01 -.876E+00   -.276E-01 0.492E-02 0.740E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.017610      0.005098      0.004646
      0.00000     12.39458      3.05075        -0.016748      0.004874     -0.005680
      1.93346     10.46111      5.78509        -0.016060      0.001653     -0.004406
      1.93346     12.39458      1.68358        -0.015750      0.002854     -0.000124
     -0.07633     18.06132      4.44804         0.113996      0.333380      0.099653
     -0.07590      4.78517      3.02221         0.146401     -0.012169     -0.218662
      1.85031     18.06094      5.77079         0.259472      0.386773      0.011891
      1.85359      4.79332      1.69608         0.184918     -0.454401     -0.052306
     -0.06010      6.63725      4.43484         0.020028      0.042018      0.229350
     -0.05769     16.21648      3.03350         0.038791     -0.073473     -0.209521
      1.87197      6.65053      5.78350         0.060220     -0.067296     -0.362921
      1.87412     16.20747      1.68922         0.081469      0.015362      0.308172
      0.00000     14.32804      4.41792        -0.037050     -0.164418      0.157692
      0.00000      8.52765      3.05075        -0.039259      0.167074     -0.153462
      1.93346     14.32804      5.78509        -0.034336     -0.281206     -0.232846
      1.93346      8.52765      1.68358        -0.037670      0.295430      0.240650
      0.00000     10.46111      9.88659        -0.018689     -0.001579     -0.003675
      0.00000     12.39458      8.51942        -0.017144     -0.000410      0.006320
      1.93346     10.46111     11.25376        -0.017249     -0.004209      0.001779
      1.93346     12.39458      7.15225        -0.017364      0.002044      0.001393
     -0.08465     18.06436      9.91215         0.122437      0.331374     -0.041641
     -0.08102      4.79061      8.50192         0.123653     -0.416459     -0.040812
      1.84705     18.06932     11.22904         0.143528      0.387392      0.054433
      1.84951      4.78627      7.17389         0.134788     -0.402640      0.022671
     -0.05778      6.64914      9.90030         0.033034     -0.029194      0.307133
     -0.05571     16.20203      8.51263         0.009627      0.088319     -0.334904
      1.87603      6.64648     11.25112         0.034418     -0.031185     -0.348786
      1.87756     16.20487      7.15924         0.032462     -0.007991      0.406458
      0.00000     14.32804      9.88659        -0.030627     -0.298202      0.234534
      0.00000      8.52765      8.51942        -0.033212      0.246296     -0.189083
      1.93346     14.32804     11.25376        -0.032537     -0.286511     -0.224109
      1.93346      8.52765      7.15225        -0.042363      0.303640      0.247342
      0.00000     10.46111     15.35526        -0.017691     -0.001793      0.004948
      0.00000     12.39458     13.98809        -0.017086      0.002824      0.001466
      1.93346     10.46111      0.31642        -0.018074      0.008696     -0.007024
      1.93346     12.39458     12.62092        -0.017937      0.001151      0.008623
     -0.08172     18.06253     15.37334         0.120938      0.313899      0.027009
     -0.08090      4.78688     13.96483         0.124773     -0.317170     -0.035709
      1.84975     18.06501      0.29114         0.127081      0.349335     -0.032494
      1.85293      4.78278     12.64309         0.120033     -0.336531      0.044099
     -0.06244      6.65009     15.36282         0.042945     -0.060993      0.327995
     -0.05713     16.20287     13.97660         0.027407      0.050752     -0.326400
      1.87196      6.65348      0.30938         0.052423     -0.048482     -0.413088
      1.87574     16.20722     12.62452         0.036121      0.031986      0.338357
      0.00000     14.32804     15.35526        -0.032104     -0.281757      0.221723
      0.00000      8.52765     13.98809        -0.039336      0.277685     -0.219699
      1.93346     14.32804      0.31642        -0.042842     -0.262995     -0.232701
      1.93346      8.52765     12.62092        -0.033468      0.265230      0.240826
      3.86693     10.46111      4.41792        -0.017829      0.013056     -0.012973
      3.86693     12.39458      3.05075        -0.016982     -0.000707      0.011560
      5.80039     10.46111      5.78509        -0.017970     -0.000542     -0.003758
      5.80039     12.39458      1.68358        -0.018433      0.003001     -0.001670
      3.78157     18.05903      4.44640         0.152841      0.274998     -0.027940
      3.78034      4.80042      3.02297         0.136003     -0.356741      0.037093
      5.72263     18.06065      5.75878         0.032393      0.402684      0.012395
      5.72071      4.79130      1.71845         0.042318     -0.309719     -0.040413
      3.80248      6.65819      4.42494         0.054549     -0.121264      0.377970
      3.80676     16.19828      3.04373         0.040745      0.132725     -0.338423
      5.73715      6.64428      5.78208         0.018221     -0.044716     -0.345897
      5.74232     16.21036      1.69099        -0.015448      0.007535      0.297792
      3.86693     14.32804      4.41792        -0.033666     -0.315848      0.232481
      3.86693      8.52765      3.05075        -0.034033      0.335492     -0.239051
      5.80039     14.32804      5.78509        -0.035460     -0.242058     -0.207455
      5.80039      8.52765      1.68358        -0.031914      0.258851      0.213496
      3.86693     10.46111      9.88659        -0.017218     -0.000315     -0.005505
      3.86693     12.39458      8.51942        -0.016973      0.000188      0.006196
      5.80039     10.46111     11.25376        -0.017674     -0.005307      0.002373
      5.80039     12.39458      7.15225        -0.016875      0.002167      0.000247
      3.78224     18.07083      9.91613         0.128041      0.278244     -0.060033
      3.78232      4.78629      8.49981         0.114200     -0.318117     -0.063014
      5.71763     18.06759     11.22931         0.106914      0.353037      0.031280
      5.71894      4.78537      7.18356         0.090950     -0.364604     -0.004867
      3.80708      6.65025      9.89459         0.042005     -0.066729      0.331846
      3.80539     16.20066      8.51995         0.065483      0.147468     -0.371881
      5.74064      6.64476     11.24920         0.027501     -0.029662     -0.331260
      5.74056     16.20829      7.16301         0.028262      0.002431      0.369090
      3.86693     14.32804      9.88659        -0.035746     -0.337349      0.260830
      3.86693      8.52765      8.51942        -0.033928      0.272871     -0.210309
      5.80039     14.32804     11.25376        -0.036535     -0.269306     -0.216801
      5.80039      8.52765      7.15225        -0.031885      0.259900      0.215837
      3.86693     10.46111     15.35526        -0.016141      0.000153      0.004028
      3.86693     12.39458     13.98809        -0.016795      0.001126      0.003299
      5.80039     10.46111      0.31642        -0.017815      0.007466     -0.005031
      5.80039     12.39458     12.62092        -0.016291     -0.000800      0.006527
      3.78376     18.06395     15.37899         0.119269      0.294827      0.016452
      3.78493      4.78810     13.96535         0.128214     -0.276310     -0.056133
      5.71986     18.06595      0.28849         0.113890      0.325925     -0.032181
      5.72059      4.78283     12.64575         0.099512     -0.313966      0.029756
      3.80494      6.65597     15.35940         0.041208     -0.123699      0.375402
      3.80629     16.20299     13.98165         0.042497      0.069356     -0.352418
      5.73849      6.64629      0.31087         0.022500     -0.045518     -0.347541
      5.74074     16.20641     12.62852         0.028245      0.041806      0.322802
      3.86693     14.32804     15.35526        -0.037627     -0.294052      0.239849
      3.86693      8.52765     13.98809        -0.030427      0.327470     -0.252768
      5.80039     14.32804      0.31642        -0.025289     -0.236711     -0.215416
      5.80039      8.52765     12.62092        -0.034382      0.251148      0.224550
      7.13387     24.96927      8.65859        -0.278244      0.070380     -0.263859
      0.05211      3.25779      3.71893        -1.186795     -1.204544     -0.294701
      1.97350      3.26877      0.92802         0.521370      0.778904      0.082646
      0.03355      3.27018      9.25642         0.010430      0.107923     -0.114775
      1.96373      3.27611      6.39401        -0.043240      0.148242      0.172071
      0.03532      3.27456     14.72765        -0.155433     -0.072456     -0.136909
      1.97283      3.26777     11.88240        -0.127609     -0.005117      0.158016
      3.90132      3.28694      3.78727        -0.170951     -0.042449     -0.164201
      5.82620      3.26492      0.97989         0.168741      0.145422      0.098442
      3.90892      3.27405      9.25832        -0.266958     -0.183227     -0.142638
      5.84594      3.26513      6.43054        -0.120028      0.037640      0.169317
      3.91065      3.27709     14.72644        -0.286013     -0.202078     -0.147793
      5.84278      3.26515     11.89279        -0.157494     -0.045624      0.150575
      0.03973     19.59655      3.73638        -0.164656      0.104470      0.095584
      1.99685     19.57163      6.54792        -0.311336     -0.000199     -0.272335
      0.02959     19.57195      9.13696        -0.085692      0.004411      0.152966
      1.96641     19.57784     12.00839        -0.078592     -0.060250     -0.185332
      0.03590     19.57462     14.60891        -0.200250      0.107724      0.169803
      1.96541     19.57789      1.05633        -0.147706      0.036063     -0.155679
      3.90318     19.56705      3.67399        -0.287886      0.135123      0.193928
      5.83401     19.59288      6.49298        -0.189755      0.028979     -0.187322
      3.91351     19.57906      9.14540        -0.305684      0.182813      0.196224
      5.83670     19.58540     11.98840        -0.141224      0.020097     -0.180025
      3.90563     19.57307     14.61162        -0.312446      0.221835      0.177940
      5.84612     19.58269      1.04117        -0.204016      0.089854     -0.164613
      7.01465      2.65709      3.46301         1.084532      0.939750      0.563987
      1.23264      2.70865      1.16567        -0.684594     -0.503286     -0.021839
      7.02245      2.67924      9.04731        -0.098277      0.060582      0.169314
      1.22034      2.68377      6.60727        -0.078240      0.047843     -0.183996
      7.01515      2.68338     14.53309         0.056307      0.174598      0.214525
      1.21098      2.68592     12.06921         0.019651      0.127231     -0.218963
      3.13806      2.70246      3.60971         0.055391      0.165724      0.226801
      5.05018      2.70193      1.12733        -0.235349     -0.027870     -0.158808
      3.14395      2.68459      9.08934         0.159110      0.257574      0.244428
      5.07149      2.69228      6.59041         0.017510      0.126839     -0.217595
      3.14388      2.68930     14.55543         0.183245      0.273169      0.253497
      5.07297      2.68791     12.06436         0.048625      0.154554     -0.220220
      7.01646     20.16806      3.97324         0.052657     -0.101951     -0.227407
      1.25014     20.16519      6.32323         0.123350     -0.151378      0.268404
      7.02922     20.17484      9.36000        -0.006986     -0.114414     -0.202043
      1.22548     20.17601     11.79742        -0.033776     -0.096204      0.200755
      7.01128     20.16322     14.80035         0.100676     -0.206177     -0.229062
      1.21177     20.16584      0.85396         0.029804     -0.136558      0.217907
      3.13669     20.15050      3.85659         0.163943     -0.224274     -0.257269
      5.03738     20.14524      6.35636         0.106719     -0.207079      0.218102
      3.14065     20.16466      9.29826         0.200301     -0.285136     -0.255869
      5.06513     20.15971     11.81539         0.039848     -0.150504      0.220422
      3.13831     20.16134     14.78322         0.213198     -0.300439     -0.255913
      5.07506     20.16035      0.86960         0.101032     -0.179660      0.239655
      6.37552     27.06913     10.52729         0.031347      0.019100      0.002271
      5.71065     26.12212     11.88752         0.037930      0.033337     -0.155728
      7.48123     26.25300     11.68035        -0.172943     -0.006053     -0.093817
      7.28169     23.45194     11.58475        -0.158517      0.010141     -0.077461
      5.54919     23.82060     11.81003        -0.029079     -0.043565     -0.095184
      6.07450     22.88150     10.38580         0.003193     -0.083516     -0.030446
      6.14985     27.19676      7.09224        -0.000263     -0.140995     -0.064243
      6.84406     26.44911      5.60585        -0.466430     -0.109356      0.483828
      5.07319     26.36269      5.92398         0.177205      0.031167      0.177165
      4.91274     24.03567      5.85237         0.174361     -0.072451      0.173725
      6.65530     23.71856      5.52856        -0.414573      0.137613      0.454814
      5.85350     22.99227      6.96977         0.025070      0.112117     -0.046443
      0.25016     26.19394      8.62587         0.080801      0.042689      0.004479
      0.08937     23.65422      8.54874         0.085682     -0.097024     -0.004684
      6.47253     24.96404     10.27658        -0.075678     -0.113218      0.124941
      6.22681     25.07598      7.15361         0.120268     -0.101484      0.464600
      6.51644     26.16040     11.12751         0.098106     -0.331994     -0.020887
      6.34123     23.71415     11.04682         0.231415      0.499657     -0.106628
      6.06688     26.32220      6.42426         0.297944      0.178990     -0.497548
      5.89891     23.90477      6.35222         0.255768     -0.075991     -0.428416
 -----------------------------------------------------------------------------------
    total drift:                               -0.101477      0.148076      0.079538


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -896.2645500649 eV

  energy  without entropy=     -896.2779059871  energy(sigma->0) =     -896.26900204
 
 d Force = 0.2645612E+00[ 0.160E+00, 0.370E+00]  d Energy = 0.2676288E+00-0.307E-02
 d Force =-0.1628613E+03[-0.161E+03,-0.165E+03]  d Ewald  =-0.1628350E+03-0.263E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1935078E+01  (-0.4503613E+02)
 number of electron     595.9999803 magnetization 
 augmentation part       -4.8475550 magnetization 

  free energy =  -0.894329465299E+03  energy without entropy=  -0.894342582050E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1711307E+01  (-0.1907395E+01)
 number of electron     595.9999809 magnetization 
 augmentation part       -4.9809124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8733
  0.8733

  free energy =  -0.896040772239E+03  energy without entropy=  -0.896053998370E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.2003510E-01  (-0.3685387E-01)
 number of electron     595.9999809 magnetization 
 augmentation part       -4.9279795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4811
  1.0756  1.8866

  free energy =  -0.896020737137E+03  energy without entropy=  -0.896033967152E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2497033E-01  (-0.4835254E-01)
 number of electron     595.9999810 magnetization 
 augmentation part       -5.0562891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2668
  2.1900  0.9310  0.6793

  free energy =  -0.896045707467E+03  energy without entropy=  -0.896058965080E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2223295E-02  (-0.9471612E-02)
 number of electron     595.9999809 magnetization 
 augmentation part       -5.0547474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2314
  2.3384  0.9253  0.8309  0.8309

  free energy =  -0.896043484171E+03  energy without entropy=  -0.896056746556E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2898063E-02  (-0.4162412E-02)
 number of electron     595.9999808 magnetization 
 augmentation part       -5.0008160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2880
  2.4082  1.0796  1.0796  0.9362  0.9362

  free energy =  -0.896040586108E+03  energy without entropy=  -0.896053834349E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5661175E-03  (-0.4598891E-03)
 number of electron     595.9999808 magnetization 
 augmentation part       -4.9893680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3191
  2.5425  1.4953  1.2350  0.8392  0.9013  0.9013

  free energy =  -0.896041152226E+03  energy without entropy=  -0.896054394029E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.6825701E-03  (-0.1779430E-03)
 number of electron     595.9999808 magnetization 
 augmentation part       -4.9849398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3045
  2.5875  0.9288  0.9288  1.3601  1.3601  1.0617  0.9046

  free energy =  -0.896041834796E+03  energy without entropy=  -0.896055079042E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3139113E-03  (-0.3428622E-04)
 number of electron     595.9999808 magnetization 
 augmentation part       -4.9859203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2506
  2.5839  1.4015  1.4015  0.9290  0.9290  0.9714  0.9714  0.8176

  free energy =  -0.896042148707E+03  energy without entropy=  -0.896055394866E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1473468E-03  (-0.1023522E-04)
 number of electron     595.9999808 magnetization 
 augmentation part       -4.9879764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3323
  2.7071  1.9517  1.3328  1.3328  0.9080  0.9080  0.9159  0.9674  0.9674

  free energy =  -0.896042296054E+03  energy without entropy=  -0.896055542786E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1895699E-03  (-0.8013422E-05)
 number of electron     595.9999808 magnetization 
 augmentation part       -4.9881003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3155
  2.8019  2.1884  1.4256  1.2029  0.9701  0.8329  0.9871  0.9871  0.8798  0.8798

  free energy =  -0.896042485624E+03  energy without entropy=  -0.896055732764E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.6613107E-04  (-0.1698405E-05)
 number of electron     595.9999808 magnetization 
 augmentation part       -4.9885419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3845
  3.0265  2.4507  1.6567  1.2226  1.2226  0.9047  0.9047  1.1333  0.8400  0.9339
  0.9339

  free energy =  -0.896042551755E+03  energy without entropy=  -0.896055799524E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4878698E-04  (-0.4630071E-05)
 number of electron     595.9999808 magnetization 
 augmentation part       -4.9890950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3455
  3.2377  2.4527  1.5495  1.1501  1.1501  0.9181  0.9181  1.1538  1.0530  0.8691
  0.8471  0.8471

  free energy =  -0.896042600542E+03  energy without entropy=  -0.896055848758E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1134138E-04  (-0.1044140E-05)
 number of electron     595.9999808 magnetization 
 augmentation part       -4.9888767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4109
  3.6857  2.5542  1.9107  1.0019  1.0019  0.9041  0.9041  1.3255  1.0840  1.0840
  1.0312  1.0312  0.8236

  free energy =  -0.896042611883E+03  energy without entropy=  -0.896055860001E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1078819E-04  (-0.2343686E-05)
 number of electron     595.9999808 magnetization 
 augmentation part       -4.9880786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4120
  4.0574  2.6208  2.0962  1.0128  1.0128  1.2630  1.2630  0.8974  0.8974  1.0239
  1.0239  1.0200  0.7897  0.7897

  free energy =  -0.896042622671E+03  energy without entropy=  -0.896055870761E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(  16)  ---------------------------------------



 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.4349051E-05  (-0.6709898E-06)
 number of electron     595.9999808 magnetization 
 augmentation part       -4.9880786 magnetization 

  free energy =  -0.896042627020E+03  energy without entropy=  -0.896055875252E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.2248       2 -87.2246       3 -87.2218       4 -87.2207       5 -87.3679
       6 -87.3613       7 -87.3591       8 -87.3763       9 -87.1015      10 -87.1018
      11 -87.0889      12 -87.0859      13 -87.2109      14 -87.2109      15 -87.1988
      16 -87.2004      17 -87.2199      18 -87.2192      19 -87.2227      20 -87.2210
      21 -87.3603      22 -87.3637      23 -87.3630      24 -87.3657      25 -87.0887
      26 -87.0806      27 -87.0853      28 -87.0806      29 -87.1942      30 -87.2006
      31 -87.1967      32 -87.2005      33 -87.2180      34 -87.2172      35 -87.2214
      36 -87.2205      37 -87.3493      38 -87.3480      39 -87.3542      40 -87.3571
      41 -87.0807      42 -87.0799      43 -87.0871      44 -87.0865      45 -87.1941
      46 -87.1942      47 -87.1998      48 -87.2004      49 -87.2167      50 -87.2154
      51 -87.2216      52 -87.2214      53 -87.3314      54 -87.3454      55 -87.3389
      56 -87.3573      57 -87.0791      58 -87.0694      59 -87.0869      60 -87.0859
      61 -87.1887      62 -87.1928      63 -87.1994      64 -87.1995      65 -87.2206
      66 -87.2189      67 -87.2202      68 -87.2205      69 -87.3555      70 -87.3475
      71 -87.3616      72 -87.3446      73 -87.0815      74 -87.0769      75 -87.0837
      76 -87.0772      77 -87.1915      78 -87.2019      79 -87.1994      80 -87.2022
      81 -87.2185      82 -87.2197      83 -87.2211      84 -87.2206      85 -87.3432
      86 -87.3467      87 -87.3437      88 -87.3455      89 -87.0795      90 -87.0793
      91 -87.0842      92 -87.0847      93 -87.1988      94 -87.1925      95 -87.2031
      96 -87.1975      97 -87.2494      98 -74.3526      99 -74.2402     100 -74.2844
     101 -74.2742     102 -74.2988     103 -74.3090     104 -74.2703     105 -74.2902
     106 -74.3221     107 -74.2617     108 -74.3296     109 -74.3009     110 -74.3164
     111 -74.2784     112 -74.2918     113 -74.2860     114 -74.3148     115 -74.3152
     116 -74.3069     117 -74.2590     118 -74.3222     119 -74.3020     120 -74.3335
     121 -74.3037     122 -37.9944     123 -39.0409     124 -38.3665     125 -38.3719
     126 -38.2004     127 -38.3062     128 -38.1437     129 -38.4944     130 -38.1119
     131 -38.2446     132 -38.0872     133 -38.2652     134 -38.3401     135 -38.2561
     136 -38.2807     137 -38.3502     138 -38.1804     139 -38.3162     140 -38.1199
     141 -38.1264     142 -38.0711     143 -38.2614     144 -38.0836     145 -38.2366
     146 -35.9661     147 -35.7728     148 -35.6523     149 -35.7331     150 -35.8255
     151 -36.0154     152 -35.5565     153 -35.4691     154 -35.8239     155 -35.8481
     156 -35.5253     157 -35.5352     158 -34.0928     159 -34.1328     160 -67.0216
     161 -67.0544     162 -53.1756     163 -53.1870     164 -53.1562     165 -53.1565
 
 
 
 E-fermi :   2.0370     XC(G=0):  -6.8287     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7121      2.00000
      2     -18.5984      2.00000
      3     -18.5853      2.00000
      4     -18.5547      2.00000
      5     -18.5510      2.00000
      6     -18.5338      2.00000
      7     -18.5330      2.00000
      8     -18.4570      2.00000
      9     -18.4536      2.00000
     10     -18.4488      2.00000
     11     -18.4484      2.00000
     12     -18.4411      2.00000
     13     -18.4223      2.00000
     14     -18.4189      2.00000
     15     -18.4083      2.00000
     16     -18.4059      2.00000
     17     -18.3915      2.00000
     18     -18.3861      2.00000
     19     -18.3829      2.00000
     20     -18.3759      2.00000
     21     -18.3704      2.00000
     22     -18.3573      2.00000
     23     -18.3341      2.00000
     24     -18.3081      2.00000
     25     -16.2592      2.00000
     26     -15.9610      2.00000
     27     -11.3484      2.00000
     28     -11.1825      2.00000
     29      -9.9058      2.00000
     30      -9.8414      2.00000
     31      -9.6264      2.00000
     32      -9.4376      2.00000
     33      -9.4355      2.00000
     34      -9.1929      2.00000
     35      -9.1812      2.00000
     36      -9.1759      2.00000
     37      -9.0273      2.00000
     38      -8.6478      2.00000
     39      -8.6385      2.00000
     40      -8.3720      2.00000
     41      -8.1643      2.00000
     42      -8.1565      2.00000
     43      -8.0457      2.00000
     44      -8.0393      2.00000
     45      -7.9514      2.00000
     46      -7.9485      2.00000
     47      -7.9393      2.00000
     48      -7.9301      2.00000
     49      -7.7808      2.00000
     50      -7.7724      2.00000
     51      -7.7721      2.00000
     52      -7.7701      2.00000
     53      -7.7610      2.00000
     54      -7.7506      2.00000
     55      -7.7343      2.00000
     56      -7.6966      2.00000
     57      -7.6908      2.00000
     58      -7.6279      2.00000
     59      -7.6202      2.00000
     60      -7.6168      2.00000
     61      -7.6097      2.00000
     62      -7.6064      2.00000
     63      -7.6004      2.00000
     64      -7.3477      2.00000
     65      -7.3242      2.00000
     66      -7.2618      2.00000
     67      -7.2375      2.00000
     68      -7.2333      2.00000
     69      -7.2269      2.00000
     70      -7.0174      2.00000
     71      -6.9423      2.00000
     72      -6.9222      2.00000
     73      -6.8841      2.00000
     74      -6.8664      2.00000
     75      -6.8599      2.00000
     76      -6.8512      2.00000
     77      -6.8358      2.00000
     78      -6.6267      2.00000
     79      -6.6169      2.00000
     80      -6.5120      2.00000
     81      -6.5069      2.00000
     82      -6.4771      2.00000
     83      -6.4644      2.00000
     84      -6.3600      2.00000
     85      -6.3530      2.00000
     86      -6.3400      2.00000
     87      -6.2855      2.00000
     88      -6.2741      2.00000
     89      -6.2709      2.00000
     90      -6.2678      2.00000
     91      -5.9789      2.00000
     92      -5.7766      2.00000
     93      -5.5562      2.00000
     94      -5.5322      2.00000
     95      -5.5227      2.00000
     96      -5.5014      2.00000
     97      -5.4948      2.00000
     98      -5.4938      2.00000
     99      -5.4904      2.00000
    100      -5.4864      2.00000
    101      -5.4849      2.00000
    102      -5.3833      2.00000
    103      -5.3678      2.00000
    104      -5.3636      2.00000
    105      -5.1317      2.00000
    106      -5.0021      2.00000
    107      -4.9976      2.00000
    108      -4.9105      2.00000
    109      -4.9089      2.00000
    110      -4.9075      2.00000
    111      -4.9053      2.00000
    112      -4.9004      2.00000
    113      -4.8476      2.00000
    114      -4.7671      2.00000
    115      -4.7614      2.00000
    116      -4.7407      2.00000
    117      -4.7210      2.00000
    118      -4.7206      2.00000
    119      -4.7203      2.00000
    120      -4.7197      2.00000
    121      -4.5707      2.00000
    122      -4.4951      2.00000
    123      -4.4933      2.00000
    124      -4.4829      2.00000
    125      -4.4707      2.00000
    126      -4.4691      2.00000
    127      -4.4659      2.00000
    128      -4.4244      2.00000
    129      -4.4166      2.00000
    130      -4.4145      2.00000
    131      -4.4104      2.00000
    132      -4.3778      2.00000
    133      -4.3711      2.00000
    134      -4.2443      2.00000
    135      -4.2326      2.00000
    136      -3.9882      2.00000
    137      -3.9113      2.00000
    138      -3.9010      2.00000
    139      -3.7772      2.00000
    140      -3.7674      2.00000
    141      -3.6702      2.00000
    142      -3.6661      2.00000
    143      -3.6656      2.00000
    144      -3.6629      2.00000
    145      -3.6403      2.00000
    146      -3.4419      2.00000
    147      -3.3064      2.00000
    148      -3.3004      2.00000
    149      -3.2795      2.00000
    150      -3.0836      2.00000
    151      -3.0570      2.00000
    152      -3.0513      2.00000
    153      -2.9959      2.00000
    154      -2.9327      2.00000
    155      -2.8780      2.00000
    156      -2.7300      2.00000
    157      -2.7207      2.00000
    158      -2.6881      2.00000
    159      -2.6745      2.00000
    160      -2.6517      2.00000
    161      -2.6454      2.00000
    162      -2.6393      2.00000
    163      -2.6327      2.00000
    164      -2.5973      2.00000
    165      -2.5906      2.00000
    166      -2.5835      2.00000
    167      -2.5758      2.00000
    168      -2.5356      2.00000
    169      -2.3536      2.00000
    170      -2.3445      2.00000
    171      -2.3317      2.00000
    172      -2.3191      2.00000
    173      -2.3073      2.00000
    174      -2.3009      2.00000
    175      -2.2540      2.00000
    176      -2.2396      2.00000
    177      -2.2383      2.00000
    178      -2.2208      2.00000
    179      -2.1313      2.00000
    180      -2.1060      2.00000
    181      -2.1055      2.00000
    182      -2.0567      2.00000
    183      -2.0459      2.00000
    184      -1.9665      2.00000
    185      -1.9521      2.00000
    186      -1.9483      2.00000
    187      -1.9309      2.00000
    188      -1.9213      2.00000
    189      -1.9162      2.00000
    190      -1.9055      2.00000
    191      -1.9025      2.00000
    192      -1.8997      2.00000
    193      -1.8918      2.00000
    194      -1.8823      2.00000
    195      -1.8720      2.00000
    196      -1.8585      2.00000
    197      -1.8090      2.00000
    198      -1.7918      2.00000
    199      -1.7858      2.00000
    200      -1.7736      2.00000
    201      -1.7327      2.00000
    202      -1.7286      2.00000
    203      -1.6045      2.00000
    204      -1.4962      2.00000
    205      -1.4894      2.00000
    206      -1.4880      2.00000
    207      -1.4846      2.00000
    208      -1.4825      2.00000
    209      -1.4785      2.00000
    210      -1.4436      2.00000
    211      -1.4346      2.00000
    212      -1.4223      2.00000
    213      -1.4185      2.00000
    214      -1.4150      2.00000
    215      -1.4101      2.00000
    216      -1.3032      2.00000
    217      -1.3007      2.00000
    218      -1.2757      2.00000
    219      -1.2044      2.00000
    220      -1.1074      2.00000
    221      -1.1035      2.00000
    222      -1.0867      2.00000
    223      -0.8823      2.00000
    224      -0.8807      2.00000
    225      -0.8669      2.00000
    226      -0.8658      2.00000
    227      -0.8532      2.00000
    228      -0.7831      2.00000
    229      -0.7283      2.00000
    230      -0.7270      2.00000
    231      -0.7208      2.00000
    232      -0.7182      2.00000
    233      -0.6878      2.00000
    234      -0.6853      2.00000
    235      -0.5933      2.00000
    236      -0.5130      2.00000
    237      -0.5089      2.00000
    238      -0.4992      2.00000
    239      -0.4955      2.00000
    240      -0.4915      2.00000
    241      -0.4912      2.00000
    242      -0.4844      2.00000
    243      -0.4778      2.00000
    244      -0.4310      2.00000
    245      -0.4298      2.00000
    246      -0.3811      2.00000
    247      -0.1993      2.00000
    248      -0.1938      2.00000
    249      -0.0523      2.00000
    250      -0.0232      2.00000
    251      -0.0213      2.00000
    252      -0.0194      2.00000
    253      -0.0177      2.00000
    254      -0.0093      2.00000
    255      -0.0079      2.00000
    256       0.0124      2.00000
    257       0.0203      2.00000
    258       0.1251      2.00000
    259       0.1304      2.00000
    260       0.1434      2.00000
    261       0.2342      2.00000
    262       0.2402      2.00000
    263       0.2458      2.00000
    264       0.2488      2.00000
    265       0.2504      2.00000
    266       0.2567      2.00000
    267       0.3699      2.00000
    268       0.3779      2.00000
    269       0.5590      2.00000
    270       0.5596      2.00000
    271       0.5633      2.00000
    272       0.5705      2.00000
    273       0.5726      2.00000
    274       0.6305      2.00000
    275       0.6341      2.00000
    276       0.6621      2.00000
    277       0.6722      2.00000
    278       0.7431      2.00000
    279       0.7467      2.00000
    280       0.7482      2.00000
    281       0.7770      2.00000
    282       0.8054      2.00000
    283       0.8115      2.00000
    284       0.9160      2.00000
    285       1.0105      2.00000
    286       1.0120      2.00000
    287       1.0759      2.00000
    288       1.1001      2.00000
    289       1.1031      2.00000
    290       1.1045      2.00000
    291       1.1824      2.00000
    292       1.1934      2.00000
    293       1.1997      2.00000
    294       1.2118      2.00000
    295       1.5039      2.00107
    296       1.5469      2.00288
    297       1.8277      2.05863
    298       1.8918      1.93749
    299       2.6703     -0.00007
    300       2.8591     -0.00000
    301       2.8613     -0.00000
    302       2.8948     -0.00000
    303       2.9001     -0.00000
    304       2.9136     -0.00000
    305       2.9692     -0.00000
    306       2.9718     -0.00000
    307       3.0761     -0.00000
    308       3.2538     -0.00000
    309       3.2587     -0.00000
    310       3.4006     -0.00000
    311       3.5165     -0.00000
    312       3.5207     -0.00000
    313       3.5468     -0.00000
    314       3.5706     -0.00000
    315       3.5733     -0.00000
    316       3.7563     -0.00000
    317       3.7628     -0.00000
    318       3.7633     -0.00000
    319       3.7665     -0.00000
    320       3.8041     -0.00000
    321       3.8049     -0.00000
    322       3.8063     -0.00000
    323       3.8108     -0.00000
    324       3.8247     -0.00000
    325       3.8278     -0.00000
    326       3.8520     -0.00000
    327       3.8572     -0.00000
    328       3.9028     -0.00000
    329       3.9511     -0.00000
    330       3.9542     -0.00000
    331       3.9550     -0.00000
    332       3.9554     -0.00000
    333       4.0103     -0.00000
    334       4.0176     -0.00000
    335       4.1290     -0.00000
    336       4.1331     -0.00000
    337       4.1782     -0.00000
    338       4.1808     -0.00000
    339       4.1832     -0.00000
    340       4.1933     -0.00000
    341       4.1950     -0.00000
    342       4.2613     -0.00000
    343       4.2673     -0.00000
    344       4.4354     -0.00000
    345       4.4579     -0.00000
    346       4.4652     -0.00000
    347       4.4757     -0.00000
    348       4.5335     -0.00000
    349       4.5352     -0.00000
    350       4.5384     -0.00000
    351       4.5422     -0.00000
    352       4.5442     -0.00000
    353       4.6285     -0.00000
    354       4.6380     -0.00000
    355       4.7654     -0.00000
    356       4.7917     -0.00000
    357       4.7940     -0.00000
    358       4.8174     -0.00000
    359       4.8362     -0.00000
    360       4.8397     -0.00000
    361       4.8428     -0.00000
    362       4.8449     -0.00000
    363       4.8505     -0.00000
    364       4.9548     -0.00000
    365       4.9849     -0.00000
    366       5.0513     -0.00000
    367       5.0555     -0.00000
    368       5.1252     -0.00000
    369       5.1569     -0.00000
    370       5.2671     -0.00000
    371       5.2732     -0.00000
    372       5.2790     -0.00000
    373       5.3611     -0.00000
    374       5.3641     -0.00000
    375       5.3738     -0.00000
    376       5.4323     -0.00000
    377       5.4333     -0.00000
    378       5.4527     -0.00000
    379       5.4759     -0.00000
    380       5.4797     -0.00000
    381       5.5041     -0.00000
    382       5.5114     -0.00000
    383       5.5301     -0.00000
    384       5.5487     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7033      2.00000
      2     -18.5732      2.00000
      3     -18.5657      2.00000
      4     -18.5450      2.00000
      5     -18.5285      2.00000
      6     -18.5216      2.00000
      7     -18.5156      2.00000
      8     -18.5059      2.00000
      9     -18.5053      2.00000
     10     -18.4882      2.00000
     11     -18.4805      2.00000
     12     -18.4614      2.00000
     13     -18.4206      2.00000
     14     -18.4191      2.00000
     15     -18.3932      2.00000
     16     -18.3880      2.00000
     17     -18.3851      2.00000
     18     -18.3739      2.00000
     19     -18.3737      2.00000
     20     -18.3670      2.00000
     21     -18.3650      2.00000
     22     -18.3508      2.00000
     23     -18.3371      2.00000
     24     -18.3099      2.00000
     25     -16.2592      2.00000
     26     -15.9610      2.00000
     27     -11.3483      2.00000
     28     -11.1825      2.00000
     29      -9.8415      2.00000
     30      -9.3854      2.00000
     31      -9.3783      2.00000
     32      -9.1927      2.00000
     33      -9.1206      2.00000
     34      -9.1077      2.00000
     35      -8.9447      2.00000
     36      -8.9430      2.00000
     37      -8.9382      2.00000
     38      -8.9350      2.00000
     39      -8.7059      2.00000
     40      -8.7015      2.00000
     41      -8.6945      2.00000
     42      -8.6868      2.00000
     43      -8.5474      2.00000
     44      -8.5304      2.00000
     45      -8.2073      2.00000
     46      -8.1982      2.00000
     47      -8.1913      2.00000
     48      -8.1801      2.00000
     49      -7.9422      2.00000
     50      -7.9279      2.00000
     51      -7.8020      2.00000
     52      -7.7980      2.00000
     53      -7.7915      2.00000
     54      -7.7813      2.00000
     55      -7.6532      2.00000
     56      -7.6476      2.00000
     57      -7.6455      2.00000
     58      -7.6391      2.00000
     59      -7.6019      2.00000
     60      -7.5900      2.00000
     61      -7.5806      2.00000
     62      -7.5731      2.00000
     63      -7.3387      2.00000
     64      -7.3308      2.00000
     65      -7.2673      2.00000
     66      -7.2644      2.00000
     67      -7.2609      2.00000
     68      -7.2563      2.00000
     69      -7.2247      2.00000
     70      -7.2176      2.00000
     71      -7.2105      2.00000
     72      -7.2044      2.00000
     73      -6.8369      2.00000
     74      -6.8006      2.00000
     75      -6.7923      2.00000
     76      -6.7871      2.00000
     77      -6.7659      2.00000
     78      -6.6166      2.00000
     79      -6.6000      2.00000
     80      -6.5785      2.00000
     81      -6.5730      2.00000
     82      -6.5608      2.00000
     83      -6.5534      2.00000
     84      -6.5117      2.00000
     85      -6.5057      2.00000
     86      -6.4926      2.00000
     87      -6.4780      2.00000
     88      -6.1658      2.00000
     89      -6.1612      2.00000
     90      -5.8955      2.00000
     91      -5.8835      2.00000
     92      -5.7686      2.00000
     93      -5.7575      2.00000
     94      -5.5560      2.00000
     95      -5.4638      2.00000
     96      -5.4600      2.00000
     97      -5.4507      2.00000
     98      -5.4460      2.00000
     99      -5.4283      2.00000
    100      -5.4256      2.00000
    101      -5.3325      2.00000
    102      -5.3270      2.00000
    103      -5.3136      2.00000
    104      -5.3093      2.00000
    105      -5.1317      2.00000
    106      -4.9866      2.00000
    107      -4.9844      2.00000
    108      -4.9037      2.00000
    109      -4.8874      2.00000
    110      -4.8806      2.00000
    111      -4.8504      2.00000
    112      -4.8474      2.00000
    113      -4.8450      2.00000
    114      -4.7415      2.00000
    115      -4.5147      2.00000
    116      -4.5127      2.00000
    117      -4.5109      2.00000
    118      -4.5083      2.00000
    119      -4.4312      2.00000
    120      -4.4267      2.00000
    121      -4.4088      2.00000
    122      -4.4009      2.00000
    123      -4.1769      2.00000
    124      -4.1765      2.00000
    125      -4.1718      2.00000
    126      -4.1692      2.00000
    127      -4.0986      2.00000
    128      -4.0927      2.00000
    129      -4.0787      2.00000
    130      -4.0763      2.00000
    131      -4.0689      2.00000
    132      -4.0619      2.00000
    133      -3.9868      2.00000
    134      -3.7590      2.00000
    135      -3.7530      2.00000
    136      -3.7449      2.00000
    137      -3.7384      2.00000
    138      -3.5205      2.00000
    139      -3.5168      2.00000
    140      -3.4729      2.00000
    141      -3.4629      2.00000
    142      -3.4562      2.00000
    143      -3.4538      2.00000
    144      -3.4419      2.00000
    145      -3.2804      2.00000
    146      -3.0910      2.00000
    147      -3.0857      2.00000
    148      -3.0802      2.00000
    149      -3.0744      2.00000
    150      -3.0706      2.00000
    151      -3.0673      2.00000
    152      -2.8778      2.00000
    153      -2.7312      2.00000
    154      -2.7180      2.00000
    155      -2.6896      2.00000
    156      -2.6858      2.00000
    157      -2.6829      2.00000
    158      -2.6812      2.00000
    159      -2.6757      2.00000
    160      -2.6703      2.00000
    161      -2.6637      2.00000
    162      -2.5794      2.00000
    163      -2.5780      2.00000
    164      -2.5743      2.00000
    165      -2.5739      2.00000
    166      -2.5497      2.00000
    167      -2.5458      2.00000
    168      -2.5396      2.00000
    169      -2.5349      2.00000
    170      -2.5200      2.00000
    171      -2.3520      2.00000
    172      -2.3240      2.00000
    173      -2.3171      2.00000
    174      -2.2687      2.00000
    175      -2.2505      2.00000
    176      -2.2492      2.00000
    177      -2.2447      2.00000
    178      -2.2350      2.00000
    179      -2.2169      2.00000
    180      -2.1617      2.00000
    181      -2.1490      2.00000
    182      -2.1424      2.00000
    183      -2.1348      2.00000
    184      -2.1313      2.00000
    185      -2.1222      2.00000
    186      -2.1078      2.00000
    187      -2.1027      2.00000
    188      -1.9905      2.00000
    189      -1.9802      2.00000
    190      -1.9302      2.00000
    191      -1.9224      2.00000
    192      -1.9157      2.00000
    193      -1.9136      2.00000
    194      -1.7356      2.00000
    195      -1.7166      2.00000
    196      -1.7123      2.00000
    197      -1.7003      2.00000
    198      -1.6920      2.00000
    199      -1.6847      2.00000
    200      -1.6807      2.00000
    201      -1.6736      2.00000
    202      -1.6529      2.00000
    203      -1.6453      2.00000
    204      -1.6307      2.00000
    205      -1.6080      2.00000
    206      -1.6038      2.00000
    207      -1.5985      2.00000
    208      -1.5842      2.00000
    209      -1.5801      2.00000
    210      -1.5754      2.00000
    211      -1.5350      2.00000
    212      -1.5226      2.00000
    213      -1.5116      2.00000
    214      -1.5014      2.00000
    215      -1.4795      2.00000
    216      -1.4742      2.00000
    217      -1.4695      2.00000
    218      -1.4610      2.00000
    219      -1.4466      2.00000
    220      -1.4399      2.00000
    221      -1.4328      2.00000
    222      -1.4323      2.00000
    223      -1.2668      2.00000
    224      -1.2626      2.00000
    225      -1.2551      2.00000
    226      -1.2463      2.00000
    227      -1.1993      2.00000
    228      -1.1923      2.00000
    229      -1.1916      2.00000
    230      -1.1910      2.00000
    231      -1.0169      2.00000
    232      -1.0163      2.00000
    233      -1.0138      2.00000
    234      -1.0128      2.00000
    235      -0.9596      2.00000
    236      -0.9498      2.00000
    237      -0.7438      2.00000
    238      -0.7394      2.00000
    239      -0.7033      2.00000
    240      -0.6996      2.00000
    241      -0.6874      2.00000
    242      -0.6870      2.00000
    243      -0.5988      2.00000
    244      -0.5976      2.00000
    245      -0.5867      2.00000
    246      -0.5862      2.00000
    247      -0.5698      2.00000
    248      -0.5612      2.00000
    249      -0.5372      2.00000
    250      -0.5306      2.00000
    251      -0.4748      2.00000
    252      -0.4631      2.00000
    253      -0.2135      2.00000
    254      -0.2126      2.00000
    255      -0.2091      2.00000
    256      -0.2080      2.00000
    257      -0.1215      2.00000
    258      -0.1181      2.00000
    259      -0.1119      2.00000
    260      -0.1092      2.00000
    261      -0.0706      2.00000
    262      -0.0502      2.00000
    263      -0.0176      2.00000
    264      -0.0134      2.00000
    265      -0.0043      2.00000
    266      -0.0022      2.00000
    267       0.0948      2.00000
    268       0.1007      2.00000
    269       0.2091      2.00000
    270       0.2171      2.00000
    271       0.2253      2.00000
    272       0.2321      2.00000
    273       0.3434      2.00000
    274       0.3536      2.00000
    275       0.3704      2.00000
    276       0.3806      2.00000
    277       0.4084      2.00000
    278       0.4327      2.00000
    279       0.4577      2.00000
    280       0.4660      2.00000
    281       0.4792      2.00000
    282       0.4847      2.00000
    283       0.6919      2.00000
    284       0.6980      2.00000
    285       0.7160      2.00000
    286       0.7220      2.00000
    287       0.7425      2.00000
    288       0.9161      2.00000
    289       1.0216      2.00000
    290       1.0239      2.00000
    291       1.0304      2.00000
    292       1.0319      2.00000
    293       1.0447      2.00000
    294       1.0534      2.00000
    295       1.0576      2.00000
    296       1.0602      2.00000
    297       1.0734      2.00000
    298       1.0771      2.00000
    299       2.9340     -0.00000
    300       2.9438     -0.00000
    301       3.1785     -0.00000
    302       3.1792     -0.00000
    303       3.5923     -0.00000
    304       3.6064     -0.00000
    305       3.6507     -0.00000
    306       3.6588     -0.00000
    307       3.6731     -0.00000
    308       3.6764     -0.00000
    309       3.6814     -0.00000
    310       3.6843     -0.00000
    311       3.8429     -0.00000
    312       3.8437     -0.00000
    313       3.8451     -0.00000
    314       3.8503     -0.00000
    315       4.1058     -0.00000
    316       4.1165     -0.00000
    317       4.1215     -0.00000
    318       4.1234     -0.00000
    319       4.1250     -0.00000
    320       4.1264     -0.00000
    321       4.1303     -0.00000
    322       4.1368     -0.00000
    323       4.1690     -0.00000
    324       4.1750     -0.00000
    325       4.3049     -0.00000
    326       4.3108     -0.00000
    327       4.3180     -0.00000
    328       4.3199     -0.00000
    329       4.5417     -0.00000
    330       4.5425     -0.00000
    331       4.5518     -0.00000
    332       4.5581     -0.00000
    333       4.6260     -0.00000
    334       4.6290     -0.00000
    335       4.6316     -0.00000
    336       4.6327     -0.00000
    337       4.7577     -0.00000
    338       4.7775     -0.00000
    339       4.8051     -0.00000
    340       4.8155     -0.00000
    341       4.9293     -0.00000
    342       4.9347     -0.00000
    343       4.9397     -0.00000
    344       4.9457     -0.00000
    345       4.9724     -0.00000
    346       4.9755     -0.00000
    347       4.9838     -0.00000
    348       4.9891     -0.00000
    349       5.0962     -0.00000
    350       5.0996     -0.00000
    351       5.1992     -0.00000
    352       5.2182     -0.00000
    353       5.2206     -0.00000
    354       5.2273     -0.00000
    355       5.2293     -0.00000
    356       5.2465     -0.00000
    357       5.2490     -0.00000
    358       5.2499     -0.00000
    359       5.2540     -0.00000
    360       5.3638     -0.00000
    361       5.4567     -0.00000
    362       5.4616     -0.00000
    363       5.4659     -0.00000
    364       5.4668     -0.00000
    365       5.4708     -0.00000
    366       5.4734     -0.00000
    367       5.4763     -0.00000
    368       5.4807     -0.00000
    369       5.4888     -0.00000
    370       5.5066     -0.00000
    371       5.5343     -0.00000
    372       5.5518     -0.00000
    373       5.5576     -0.00000
    374       5.5776     -0.00000
    375       5.5849     -0.00000
    376       5.5999     -0.00000
    377       5.6618     -0.00000
    378       5.6742     -0.00000
    379       5.6865     -0.00000
    380       5.7006     -0.00000
    381       5.7130     -0.00000
    382       5.7207     -0.00000
    383       5.7372     -0.00000
    384       5.7508     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.881  26.345  -0.000   0.000   0.000  -0.000   0.001   0.000
 26.345  36.765  -0.000   0.000   0.000  -0.000   0.001  -0.000
 -0.000  -0.000   4.248   0.000  -0.000   7.919   0.000  -0.000
  0.000   0.000   0.000   4.248  -0.000   0.000   7.919  -0.000
  0.000   0.000  -0.000  -0.000   4.248  -0.000  -0.000   7.919
 -0.000  -0.000   7.919   0.000  -0.000  14.774   0.000  -0.000
  0.001   0.001   0.000   7.919  -0.000   0.000  14.774  -0.000
  0.000  -0.000  -0.000  -0.000   7.919  -0.000  -0.000  14.773
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001   0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.880   0.001  -0.005   0.001   0.000   0.001  -0.000
  0.001   0.001   2.901  -0.003  -0.000  -0.649   0.001  -0.000
  0.001  -0.005  -0.003   2.894   0.001   0.001  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.935  -0.000  -0.000  -0.654
 -0.001   0.000  -0.649   0.001  -0.000   0.153  -0.000   0.000
  0.001   0.001   0.001  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22756.44426-31603.00126 22283.30273    65.62699   -37.57131   116.22022
  Hartree 29895.44529-24120.06845 29676.05070    39.56375   -27.40451    76.90351
  E(xc)   -2176.54927 -2173.67042 -2179.65633     0.07556     0.13171     0.13254
  Local  -60057.66895 48470.40058-59614.40514  -100.83075    65.71035  -188.91010
  n-local  2991.27726  3034.16789  2982.59139     0.43343    -1.70682     0.94716
  augment  -403.28673  -405.60120  -378.75729    -0.14512    -0.06823    -0.14927
  Kinetic  6719.11010  6527.85494  6967.79270    -3.02057    -2.61568    -5.60778
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -12.8770231     -7.5669155     -0.7302351      1.7032932     -3.5245019     -0.4637244
  in kB       -5.7118145     -3.3564293     -0.3239078      0.7555236     -1.5633505     -0.2056925
  external PRESSURE =      -3.1307172 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.539E-01 0.274E+02 0.157E+01   -.399E-01 -.273E+02 -.170E+01   -.318E-01 -.392E-01 0.125E+00   -.325E-05 -.543E-04 -.457E-04
   0.378E-01 -.162E+02 0.162E+01   -.220E-01 0.161E+02 -.150E+01   -.327E-01 0.462E-01 -.123E+00   -.274E-05 -.112E-03 -.260E-04
   0.637E-01 0.272E+02 0.153E+01   -.456E-01 -.271E+02 -.138E+01   -.350E-01 -.499E-01 -.134E+00   -.108E-05 -.452E-04 -.376E-04
   0.438E-01 -.165E+02 0.744E+00   -.234E-01 0.165E+02 -.886E+00   -.364E-01 0.500E-01 0.132E+00   0.138E-05 -.119E-03 -.314E-04
   0.328E+01 -.129E+03 -.115E+01   -.381E+01 0.128E+03 0.378E+01   0.696E+00 0.123E+01 -.255E+01   -.240E-04 -.332E-03 0.227E-03
   0.573E+01 0.142E+03 0.218E+02   -.618E+01 -.141E+03 -.243E+02   0.582E+00 -.644E+00 0.236E+01   -.132E-03 0.131E-02 -.538E-03
   0.587E+01 -.129E+03 0.293E+02   -.620E+01 0.127E+03 -.320E+02   0.665E+00 0.183E+01 0.276E+01   0.433E-04 -.186E-03 0.118E-03
   0.327E+01 0.152E+03 -.108E+02   -.383E+01 -.150E+03 0.137E+02   0.858E+00 -.232E+01 -.319E+01   -.838E-04 0.118E-02 0.296E-03
   0.767E+00 0.123E+03 -.139E+01   -.756E+00 -.124E+03 0.448E+00   0.771E-02 0.372E+00 0.128E+01   -.165E-05 -.181E-03 -.133E-04
   0.348E+00 -.115E+03 0.109E+02   -.339E+00 0.115E+03 -.991E+01   0.153E-01 -.408E+00 -.127E+01   0.976E-05 0.184E-03 0.273E-04
   0.161E+00 0.122E+03 0.879E+01   -.182E+00 -.122E+03 -.773E+01   0.102E+00 0.596E-01 -.152E+01   0.109E-04 -.247E-03 0.417E-04
   -.128E+00 -.117E+03 -.267E+01   0.938E-01 0.118E+03 0.159E+01   0.162E+00 -.210E+00 0.148E+01   0.163E-04 0.204E-03 -.311E-04
   -.353E+00 -.596E+02 0.210E+01   0.333E+00 0.598E+02 -.233E+01   -.162E-01 -.433E+00 0.465E+00   -.101E-05 0.372E-04 0.223E-04
   -.316E+00 0.721E+02 0.298E+01   0.292E+00 -.722E+02 -.276E+01   -.149E-01 0.432E+00 -.446E+00   0.114E-04 -.197E-03 0.888E-05
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   0.591E+02 0.134E+03 -.788E+01   -.648E+02 -.139E+03 0.817E+01   0.624E+01 0.459E+01 -.532E+00   -.223E-03 0.423E-03 0.113E-03
   0.588E+02 0.136E+03 0.708E+01   -.639E+02 -.140E+03 -.726E+01   0.599E+01 0.439E+01 0.456E+00   -.301E-03 0.312E-03 -.138E-03
   0.628E+02 0.140E+03 0.982E+00   -.699E+02 -.144E+03 -.973E+00   0.681E+01 0.478E+01 -.168E+00   0.659E-03 0.849E-03 0.668E-05
   0.583E+02 0.131E+03 0.177E+01   -.629E+02 -.134E+03 -.184E+01   0.577E+01 0.429E+01 0.369E+00   -.238E-03 0.472E-03 -.728E-04
   0.612E+02 0.131E+03 0.224E+01   -.670E+02 -.135E+03 -.220E+01   0.630E+01 0.449E+01 -.272E+00   -.326E-04 0.576E-03 0.823E-04
   0.576E+02 0.137E+03 -.499E+00   -.621E+02 -.141E+03 0.439E+00   0.572E+01 0.423E+01 0.372E+00   -.252E-03 0.298E-03 -.109E-03
   0.605E+02 0.133E+03 -.661E+01   -.661E+02 -.137E+03 0.675E+01   0.620E+01 0.450E+01 -.383E+00   0.112E-04 0.551E-03 0.920E-04
   0.586E+02 -.135E+03 0.867E+00   -.644E+02 0.140E+03 -.147E+00   0.623E+01 -.464E+01 -.977E+00   -.162E-03 -.276E-03 0.993E-05
   0.566E+02 -.131E+03 0.117E+02   -.622E+02 0.135E+03 -.123E+02   0.608E+01 -.470E+01 0.811E+00   0.139E-03 -.676E-03 -.128E-03
   0.560E+02 -.125E+03 -.765E+01   -.614E+02 0.130E+03 0.825E+01   0.597E+01 -.478E+01 -.872E+00   -.449E-03 -.323E-03 0.118E-03
   0.569E+02 -.133E+03 -.935E+00   -.628E+02 0.138E+03 0.422E+00   0.621E+01 -.483E+01 0.741E+00   -.247E-04 -.527E-03 0.451E-04
   0.577E+02 -.137E+03 -.101E+02   -.626E+02 0.141E+03 0.103E+02   0.588E+01 -.443E+01 -.548E+00   0.614E-04 -.398E-03 0.149E-03
   0.590E+02 -.141E+03 0.575E+01   -.647E+02 0.145E+03 -.617E+01   0.617E+01 -.465E+01 0.667E+00   -.126E-04 -.233E-03 -.704E-04
   0.588E+02 -.135E+03 0.334E+01   -.635E+02 0.138E+03 -.319E+01   0.583E+01 -.429E+01 -.463E+00   -.283E-03 -.185E-03 -.974E-05
   0.625E+02 -.123E+03 0.460E+01   -.677E+02 0.126E+03 -.445E+01   0.617E+01 -.413E+01 0.374E-01   0.738E-03 -.103E-02 -.122E-03
   0.592E+02 -.126E+03 -.245E+01   -.637E+02 0.130E+03 0.239E+01   0.576E+01 -.419E+01 -.213E+00   -.199E-03 -.533E-03 0.766E-04
   0.623E+02 -.128E+03 -.517E+01   -.679E+02 0.132E+03 0.503E+01   0.623E+01 -.445E+01 0.378E+00   -.122E-04 -.563E-03 0.509E-04
   0.576E+02 -.137E+03 -.794E+01   -.620E+02 0.140E+03 0.800E+01   0.568E+01 -.420E+01 -.370E+00   0.508E-04 -.390E-03 0.150E-03
   0.599E+02 -.139E+03 0.338E+01   -.653E+02 0.143E+03 -.349E+01   0.614E+01 -.444E+01 0.376E+00   -.143E-03 -.148E-03 -.937E-04
   0.942E+01 -.398E+02 0.993E+01   -.101E+02 0.443E+02 -.129E+02   0.744E+00 -.463E+01 0.302E+01   0.836E-04 0.509E-03 0.111E-03
   0.455E+02 -.965E+01 -.604E+02   -.492E+02 0.944E+01 0.636E+02   0.392E+01 0.230E+00 -.354E+01   0.976E-04 0.187E-03 0.199E-03
   -.511E+02 -.123E+02 -.522E+02   0.554E+02 0.128E+02 0.547E+02   -.448E+01 -.543E+00 -.277E+01   -.304E-04 0.219E-03 0.129E-03
   -.479E+02 -.208E+02 -.500E+02   0.523E+02 0.195E+02 0.526E+02   -.444E+01 0.135E+01 -.274E+01   0.575E-04 -.709E-03 0.154E-03
   0.475E+02 -.318E+02 -.596E+02   -.512E+02 0.323E+02 0.628E+02   0.391E+01 -.614E+00 -.360E+01   0.281E-04 -.641E-03 0.240E-03
   0.188E+02 -.110E+01 0.151E+02   -.201E+02 -.319E+01 -.184E+02   0.141E+01 0.424E+01 0.336E+01   0.652E-04 -.865E-03 0.108E-03
   0.367E+00 -.344E+02 -.149E+02   -.108E+00 0.375E+02 0.171E+02   -.372E+00 -.396E+01 -.295E+01   0.825E-04 0.585E-03 -.445E-04
   -.380E+02 -.112E+02 0.621E+02   0.409E+02 0.117E+02 -.653E+02   -.339E+01 -.839E+00 0.365E+01   0.849E-05 0.213E-03 -.151E-03
   0.579E+02 -.104E+02 0.436E+02   -.630E+02 0.105E+02 -.459E+02   0.499E+01 -.243E+00 0.233E+01   0.103E-03 0.212E-03 -.199E-03
   0.600E+02 -.278E+02 0.451E+02   -.650E+02 0.285E+02 -.474E+02   0.500E+01 -.604E+00 0.232E+01   0.461E-04 -.624E-03 -.328E-03
   -.347E+02 -.193E+02 0.639E+02   0.378E+02 0.185E+02 -.673E+02   -.332E+01 0.111E+01 0.375E+01   0.488E-04 -.683E-03 -.295E-03
   0.922E+01 0.207E+01 -.108E+02   -.940E+01 -.521E+01 0.127E+02   0.202E+00 0.411E+01 -.272E+01   0.690E-04 -.857E-03 -.203E-03
   -.374E+02 -.250E+02 0.255E+01   0.388E+02 0.268E+02 -.260E+01   -.173E+01 -.222E+01 0.778E-01   -.524E-04 0.210E-03 0.432E-05
   -.337E+02 -.104E+02 0.510E+01   0.348E+02 0.835E+01 -.528E+01   -.146E+01 0.242E+01 0.223E+00   0.126E-04 -.637E-03 0.496E-05
   0.133E+02 -.964E+02 -.149E+02   -.160E+02 0.967E+02 0.712E+01   0.218E+01 -.423E+00 0.940E+01   0.850E-03 -.113E-02 0.498E-03
   -.681E+01 -.819E+02 0.829E+01   0.862E+01 0.815E+02 0.142E+00   -.260E+01 0.520E+00 -.973E+01   0.804E-03 -.102E-02 -.841E-03
   0.185E+01 -.988E+02 -.126E+03   -.186E+01 0.101E+03 0.129E+03   -.561E-01 -.287E+01 -.222E+01   0.319E-03 0.714E-03 0.459E-03
   0.196E+02 -.545E+02 -.116E+03   -.200E+02 0.522E+02 0.118E+03   0.336E+00 0.307E+01 -.214E+01   0.329E-03 -.263E-02 0.534E-03
   0.211E+02 -.973E+02 0.115E+03   -.213E+02 0.101E+03 -.116E+03   0.106E+01 -.202E+01 0.249E+01   0.323E-03 0.830E-03 -.583E-03
   0.386E+02 -.383E+02 0.124E+03   -.393E+02 0.351E+02 -.126E+03   0.129E+01 0.172E+01 0.272E+01   0.290E-03 -.249E-02 -.117E-02
 -----------------------------------------------------------------------------------------------
   0.642E+03 -.132E+00 -.180E-02   -.639E-13 -.639E-12 -.199E-12   -.642E+03 0.323E+00 0.245E-01   0.346E-02 -.220E-02 -.999E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.017621      0.008354     -0.002895
      0.00000     12.39458      3.05075        -0.016725     -0.000370      0.003149
      1.93346     10.46111      5.78509        -0.016777      0.008742      0.007405
      1.93346     12.39458      1.68358        -0.015892     -0.003547     -0.010589
     -0.07739     18.04681      4.43868         0.163496      0.438257      0.083132
     -0.07354      4.79292      3.02994         0.137187     -0.097538     -0.196096
      1.84595     18.04565      5.77140         0.331269      0.595283      0.110805
      1.84968      4.80707      1.69435         0.301614     -0.827933     -0.273434
     -0.05919      6.65733      4.43036         0.018968     -0.079827      0.333897
     -0.05597     16.19307      3.03428         0.024669      0.057439     -0.300946
      1.87047      6.67805      5.78658         0.081304     -0.319625     -0.459076
      1.87287     16.18336      1.68681         0.127666      0.221849      0.393462
      0.00000     14.32804      4.41792        -0.036027     -0.316361      0.238094
      0.00000      8.52765      3.05075        -0.037790      0.310190     -0.231617
      1.93346     14.32804      5.78509        -0.032773     -0.468354     -0.341495
      1.93346      8.52765      1.68358        -0.036592      0.479976      0.351215
      0.00000     10.46111      9.88659        -0.019541      0.003648     -0.014697
      0.00000     12.39458      8.51942        -0.017256     -0.007866      0.018730
      1.93346     10.46111     11.25376        -0.017725      0.002364      0.013887
      1.93346     12.39458      7.15225        -0.018167     -0.004132     -0.009265
     -0.08801     18.05529      9.90610         0.177962      0.364661     -0.084181
     -0.08576      4.79982      8.50838         0.186826     -0.501656      0.002471
      1.84344     18.05881     11.23248         0.196856      0.515539      0.114409
      1.84519      4.79611      7.16984         0.189059     -0.550183     -0.051006
     -0.05705      6.67713      9.89737         0.025012     -0.269957      0.407466
     -0.05311     16.17278      8.51682        -0.021815      0.361412     -0.464614
      1.87592      6.67365     11.25421         0.046674     -0.283165     -0.443687
      1.87770     16.17924      7.15461         0.053519      0.190303      0.541030
      0.00000     14.32804      9.88659        -0.027203     -0.508379      0.354854
      0.00000      8.52765      8.51942        -0.031123      0.435598     -0.297204
      1.93346     14.32804     11.25376        -0.030104     -0.467934     -0.328757
      1.93346      8.52765      7.15225        -0.044419      0.498383      0.357826
      0.00000     10.46111     15.35526        -0.018533      0.003697     -0.007623
      0.00000     12.39458     13.98809        -0.017895     -0.002553      0.014342
      1.93346     10.46111      0.31642        -0.018619      0.015817      0.003366
      1.93346     12.39458     12.62092        -0.017878     -0.005657     -0.002342
     -0.08588     18.05362     15.36839         0.165180      0.264629      0.034249
     -0.08492      4.79328     13.96973         0.161279     -0.267766     -0.026040
      1.84563     18.05551      0.29623         0.172842      0.400038     -0.026002
      1.84800      4.79059     12.63755         0.188835     -0.381340      0.023439
     -0.06420      6.67852     15.35900         0.065280     -0.342325      0.420406
     -0.05568     16.17577     13.97955         0.024023      0.291652     -0.421746
      1.87305      6.68201      0.30960         0.044641     -0.286919     -0.510535
      1.87690     16.18128     12.62107         0.033483      0.258183      0.443586
      0.00000     14.32804     15.35526        -0.029043     -0.470748      0.327511
      0.00000      8.52765     13.98809        -0.039981      0.477996     -0.332099
      1.93346     14.32804      0.31642        -0.045324     -0.428586     -0.326488
      1.93346      8.52765     12.62092        -0.034121      0.447272      0.352104
      3.86693     10.46111      4.41792        -0.018761      0.019639     -0.025353
      3.86693     12.39458      3.05075        -0.018385     -0.007027      0.025102
      5.80039     10.46111      5.78509        -0.018813      0.005155      0.008771
      5.80039     12.39458      1.68358        -0.019542     -0.002443     -0.011898
      3.77933     18.05273      4.44366         0.209534      0.157294     -0.047747
      3.78098      4.80823      3.02679         0.144768     -0.404170      0.112214
      5.72693     18.04966      5.75579        -0.024180      0.511704      0.102311
      5.72158      4.79625      1.71962         0.070261     -0.453981     -0.170491
      3.80154      6.68694      4.42029         0.055534     -0.403585      0.504869
      3.80640     16.17061      3.04916         0.040497      0.415832     -0.449787
      5.73935      6.66852      5.78409        -0.016611     -0.256911     -0.431299
      5.74365     16.18891      1.69030        -0.041195      0.177991      0.362142
      3.86693     14.32804      4.41792        -0.029177     -0.522615      0.351079
      3.86693      8.52765      3.05075        -0.029400      0.544803     -0.361805
      5.80039     14.32804      5.78509        -0.032761     -0.384216     -0.286510
      5.80039      8.52765      1.68358        -0.026028      0.425741      0.314276
      3.86693     10.46111      9.88659        -0.017713      0.006561     -0.018392
      3.86693     12.39458      8.51942        -0.017773     -0.006566      0.018623
      5.80039     10.46111     11.25376        -0.018725     -0.000183      0.014654
      5.80039     12.39458      7.15225        -0.017191     -0.002090     -0.011116
      3.77899     18.06465      9.91082         0.185327      0.207056     -0.046776
      3.77690      4.79118      8.50779         0.173585     -0.220681     -0.103140
      5.71623     18.05886     11.23301         0.124959      0.412850      0.069069
      5.71538      4.79420      7.18167         0.111863     -0.477608     -0.077845
      3.80678      6.67896      9.89114         0.032654     -0.337636      0.433272
      3.80640     16.17168      8.52500         0.058039      0.454241     -0.519172
      5.74064      6.67073     11.25160         0.030311     -0.266051     -0.413192
      5.74171     16.18878      7.15830         0.032815      0.146353      0.483681
      3.86693     14.32804      9.88659        -0.029563     -0.553749      0.384244
      3.86693      8.52765      8.51942        -0.030889      0.464538     -0.328161
      5.80039     14.32804     11.25376        -0.034313     -0.437748     -0.313695
      5.80039      8.52765      7.15225        -0.023999      0.424022      0.303877
      3.86693     10.46111     15.35526        -0.017080      0.007232     -0.008234
      3.86693     12.39458     13.98809        -0.017793     -0.004855      0.016498
      5.80039     10.46111      0.31642        -0.018551      0.012097      0.004505
      5.80039     12.39458     12.62092        -0.016468     -0.006932     -0.005086
      3.77968     18.05749     15.37430         0.163554      0.164557      0.057101
      3.78062      4.79336     13.97256         0.163399     -0.145821     -0.102519
      5.71667     18.05769      0.29355         0.146588      0.341020     -0.036719
      5.71501      4.79038     12.64182         0.154324     -0.333116     -0.000535
      3.80678      6.68729     15.35466         0.054127     -0.459216      0.498720
      3.80660     16.17653     13.98574         0.056803      0.327599     -0.455749
      5.74002      6.66898      0.31659         0.012754     -0.262609     -0.443776
      5.74200     16.18160     12.62561         0.017024      0.258141      0.418570
      3.86693     14.32804     15.35526        -0.034172     -0.481277      0.350842
      3.86693      8.52765     13.98809        -0.021751      0.555251     -0.387186
      5.80039     14.32804      0.31642        -0.021029     -0.375246     -0.290337
      5.80039      8.52765     12.62092        -0.031238      0.425712      0.322608
      7.13456     24.96699      8.65717         1.426929      0.012033     -0.347397
      0.08913      3.27946      3.75382        -1.781739     -1.489867     -0.299654
      1.99359      3.26960      0.90678         1.920552      2.140334      0.108709
      0.06753      3.28646      9.28288        -0.363419     -0.010310     -0.222753
      1.99698      3.29082      6.36692        -0.329105      0.147193      0.301208
      0.07359      3.29440     14.75248        -0.976898     -0.607651     -0.224622
      2.00829      3.28330     11.85885        -0.646350     -0.246061      0.239141
      3.93874      3.30411      3.81237        -1.052393     -0.527447     -0.267291
      5.84991      3.27280      0.96156         0.135041      0.298784      0.204572
      3.94919      3.29395      9.28258        -1.334587     -0.916867     -0.174604
      5.88183      3.27943      6.40994        -0.690038     -0.171497      0.258302
      3.95312      3.29801     14.74889        -1.414727     -1.002055     -0.167261
      5.87831      3.28170     11.87129        -0.770107     -0.365943      0.213695
      0.07054     19.57258      3.70824        -0.548227      0.307119      0.149050
      2.03211     19.55297      6.56887        -0.756240      0.112342     -0.386206
      0.06529     19.55083      9.10780        -0.684642      0.358361      0.272257
      2.00181     19.56221     12.03129        -0.459219      0.060126     -0.285659
      0.07357     19.55149     14.58494        -1.080398      0.719823      0.234034
      2.00072     19.55967      1.07943        -0.658755      0.306453     -0.230786
      3.94190     19.54359      3.64983        -1.290136      0.826586      0.239387
      5.86896     19.57601      6.50684        -1.028057      0.460551     -0.219357
      3.95469     19.55835      9.12256        -1.423424      0.922775      0.206497
      5.87375     19.57014     12.00867        -0.768546      0.331734     -0.246240
      3.94733     19.54905     14.58911        -1.459705      1.059890      0.190739
      5.88450     19.56419      1.06229        -0.884951      0.488737     -0.212369
      7.00417      2.67993      3.58441         1.644486      1.291014      0.528419
      1.23600      2.74766      1.04079        -2.125691     -1.444559      0.148904
      7.01460      2.70884      9.17179         0.231405      0.307220      0.208506
      1.21267      2.71384      6.48250         0.156264      0.236134     -0.208154
      7.00179      2.71064     14.65546         0.828529      0.728055      0.284639
      1.20195      2.71614     11.94255         0.488871      0.460698     -0.250359
      3.12071      2.73182      3.73421         0.889207      0.751803      0.278910
      5.04396      2.73296      0.99556        -0.216254      0.025763     -0.159052
      3.12685      2.71105      9.21388         1.167181      0.956681      0.292417
      5.06385      2.72309      6.46041         0.540830      0.492006     -0.227637
      3.12680      2.71561     14.67861         1.254898      1.014378      0.312769
      5.06399      2.71762     11.93655         0.613172      0.548398     -0.241829
      7.00785     20.13947      3.84597         0.418881     -0.379842     -0.256826
      1.24198     20.13849      6.44851         0.510637     -0.463274      0.286092
      7.01894     20.14893      9.23756         0.554717     -0.552330     -0.276595
      1.21710     20.14666     11.92261         0.302386     -0.368478      0.227213
      6.99662     20.13512     14.67652         0.940835     -0.814684     -0.291551
      1.20198     20.13519      0.97808         0.493890     -0.476715      0.254317
      3.11900     20.12061      3.73157         1.116604     -0.887953     -0.309982
      5.02431     20.11440      6.48600         0.933744     -0.755434      0.192679
      3.12266     20.13514      9.17042         1.265421     -1.012563     -0.273797
      5.05497     20.12863     11.94364         0.626767     -0.561257      0.238871
      3.11999     20.13314     14.65992         1.311590     -1.063915     -0.308799
      5.06653     20.12867      0.99692         0.733169     -0.612522      0.262428
      6.37204     27.06838     10.52651         0.057046     -0.030594      0.082078
      5.68349     26.09949     11.87430         0.227041      0.017160     -0.385282
      7.46000     26.26785     11.71514        -0.180973     -0.059809     -0.177033
      7.25611     23.43527     11.61560        -0.042825      0.025924     -0.081809
      5.52595     23.84651     11.79817         0.157175     -0.054568     -0.315435
      6.06915     22.87898     10.38447         0.042972     -0.039929      0.080810
      6.14308     27.20691      7.09843        -0.112912     -0.890684     -0.734556
      6.81486     26.47122      5.58419        -0.418597     -0.295691      0.451010
      5.05672     26.33174      5.94440        -0.062384     -0.084236      0.090822
      4.90087     24.06479      5.87509        -0.086856      0.089871      0.061704
      6.62276     23.70086      5.50555        -0.295325      0.304173      0.369223
      5.84603     22.98042      6.97503         0.025348      0.960464     -0.732458
      0.31309     26.19946      8.62032        -0.384690     -0.393392      0.022065
      0.15496     23.64284      8.54221        -0.308371      0.351533      0.038553
      6.52222     24.95925     10.25495        -0.558316     -0.136909      1.644557
      6.28127     25.07008      7.16726        -0.792062      0.038945     -1.297884
      6.51559     26.15980     11.13109        -0.065521     -0.434873     -0.220664
      6.34094     23.70901     11.05183        -0.040385      0.696507     -0.412461
      6.05663     26.30028      6.40722         0.829363      1.388640      0.858111
      5.89235     23.92808      6.33271         0.593552     -1.503918      1.014762
 -----------------------------------------------------------------------------------
    total drift:                               -0.029215      0.188714      0.021752


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -896.0426270204 eV

  energy  without entropy=     -896.0558752518  energy(sigma->0) =     -896.04704310
 
 d Force =-0.2657138E+00[-0.850E+00, 0.319E+00]  d Energy =-0.2219230E+00-0.438E-01
 d Force =-0.3132747E+03[-0.305E+03,-0.321E+03]  d Ewald  =-0.3128900E+03-0.385E+00


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.5745784E+00  (-0.2397380E+02)
 number of electron     595.9999732 magnetization 
 augmentation part       -4.9386668 magnetization 

  free energy =  -0.895468044248E+03  energy without entropy=  -0.895481470184E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.8518581E+00  (-0.9029352E+00)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.8539381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9295
  0.9295

  free energy =  -0.896319902361E+03  energy without entropy=  -0.896333262100E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.1439370E-01  (-0.1701077E-01)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.8961645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4581
  1.0591  1.8571

  free energy =  -0.896305508662E+03  energy without entropy=  -0.896318835934E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5199167E-02  (-0.7476903E-02)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.9044659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4811
  2.3472  1.0480  1.0480

  free energy =  -0.896310707829E+03  energy without entropy=  -0.896324043694E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4570568E-02  (-0.2823591E-02)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.9065662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4185
  2.4322  0.8823  1.1797  1.1797

  free energy =  -0.896315278397E+03  energy without entropy=  -0.896328617537E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.3699739E-04  (-0.2329703E-03)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.9102363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3961
  2.4740  0.9707  0.9707  1.2826  1.2826

  free energy =  -0.896315315395E+03  energy without entropy=  -0.896328647462E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.6942757E-04  (-0.5744878E-04)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.9123479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4477
  2.6110  1.7936  0.8776  1.1367  1.1337  1.1337

  free energy =  -0.896315384822E+03  energy without entropy=  -0.896328719245E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1498653E-03  (-0.4769035E-04)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.9104286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3951
  2.6788  1.7171  1.3249  1.0137  1.0137  1.0088  1.0088

  free energy =  -0.896315534688E+03  energy without entropy=  -0.896328866207E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4332752E-04  (-0.1209884E-04)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.9093266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3910
  2.6755  1.9568  1.2352  1.2352  0.9379  0.9379  1.0749  1.0749

  free energy =  -0.896315578015E+03  energy without entropy=  -0.896328908736E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4260830E-04  (-0.6656025E-05)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.9099644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3473
  2.7054  1.9041  1.3444  1.3444  0.8982  1.0200  1.0200  0.9444  0.9444

  free energy =  -0.896315620624E+03  energy without entropy=  -0.896328951907E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.2570599E-04  (-0.7009481E-06)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.9096572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4523
  2.7628  2.4788  1.7528  1.0375  1.0375  1.2193  1.2193  1.1126  0.9513  0.9513

  free energy =  -0.896315646330E+03  energy without entropy=  -0.896328976895E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.3159425E-04  (-0.3127945E-05)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.9093052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3649
  2.9311  2.5009  1.5863  1.0159  1.0159  1.2355  1.1194  1.1194  1.0032  1.0032
  0.4834

  free energy =  -0.896315677924E+03  energy without entropy=  -0.896329008028E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.2625551E-05  (-0.7938109E-06)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.9093052 magnetization 

  free energy =  -0.896315680549E+03  energy without entropy=  -0.896329010781E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.2278       2 -87.2279       3 -87.2253       4 -87.2246       5 -87.3469
       6 -87.3377       7 -87.3353       8 -87.3408       9 -87.1018      10 -87.1039
      11 -87.0874      12 -87.0871      13 -87.2186      14 -87.2186      15 -87.2085
      16 -87.2094      17 -87.2230      18 -87.2227      19 -87.2250      20 -87.2244
      21 -87.3418      22 -87.3440      23 -87.3427      24 -87.3446      25 -87.0910
      26 -87.0834      27 -87.0872      28 -87.0815      29 -87.2030      30 -87.2099
      31 -87.2044      32 -87.2085      33 -87.2220      34 -87.2211      35 -87.2248
      36 -87.2233      37 -87.3332      38 -87.3339      39 -87.3358      40 -87.3392
      41 -87.0833      42 -87.0833      43 -87.0835      44 -87.0875      45 -87.2049
      46 -87.2042      47 -87.2084      48 -87.2083      49 -87.2208      50 -87.2200
      51 -87.2253      52 -87.2249      53 -87.3176      54 -87.3238      55 -87.3270
      56 -87.3307      57 -87.0803      58 -87.0756      59 -87.0877      60 -87.0882
      61 -87.2003      62 -87.2030      63 -87.2093      64 -87.2085      65 -87.2233
      66 -87.2224      67 -87.2234      68 -87.2241      69 -87.3407      70 -87.3330
      71 -87.3434      72 -87.3308      73 -87.0858      74 -87.0794      75 -87.0867
      76 -87.0808      77 -87.2002      78 -87.2100      79 -87.2070      80 -87.2104
      81 -87.2221      82 -87.2229      83 -87.2241      84 -87.2235      85 -87.3286
      86 -87.3331      87 -87.3294      88 -87.3325      89 -87.0808      90 -87.0825
      91 -87.0828      92 -87.0863      93 -87.2079      94 -87.2017      95 -87.2111
      96 -87.2071      97 -87.3006      98 -74.3544      99 -74.2773     100 -74.2947
     101 -74.2949     102 -74.2981     103 -74.3129     104 -74.2800     105 -74.3106
     106 -74.3124     107 -74.2870     108 -74.3160     109 -74.3080     110 -74.3137
     111 -74.2962     112 -74.2974     113 -74.2956     114 -74.3048     115 -74.3121
     116 -74.2937     117 -74.2816     118 -74.3150     119 -74.3061     120 -74.3136
     121 -74.3015     122 -38.1330     123 -38.7913     124 -38.4826     125 -38.4803
     126 -38.3990     127 -38.4476     128 -38.3720     129 -38.5564     130 -38.3550
     131 -38.4178     132 -38.3404     133 -38.4271     134 -38.4411     135 -38.3943
     136 -38.4428     137 -38.4671     138 -38.3826     139 -38.4460     140 -38.3449
     141 -38.3571     142 -38.3295     143 -38.4251     144 -38.3320     145 -38.4012
     146 -35.9827     147 -35.8014     148 -35.6246     149 -35.6731     150 -35.8531
     151 -36.0469     152 -35.8186     153 -35.4222     154 -35.7231     155 -35.7362
     156 -35.4588     157 -35.8046     158 -34.3551     159 -34.3790     160 -66.9956
     161 -67.0122     162 -53.1448     163 -53.1645     164 -53.1263     165 -53.1244
 
 
 
 E-fermi :   2.0364     XC(G=0):  -6.8345     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7122      2.00000
      2     -18.6762      2.00000
      3     -18.6567      2.00000
      4     -18.6296      2.00000
      5     -18.6247      2.00000
      6     -18.6220      2.00000
      7     -18.6021      2.00000
      8     -18.5315      2.00000
      9     -18.5266      2.00000
     10     -18.5226      2.00000
     11     -18.5213      2.00000
     12     -18.5210      2.00000
     13     -18.5148      2.00000
     14     -18.5085      2.00000
     15     -18.5052      2.00000
     16     -18.4995      2.00000
     17     -18.4860      2.00000
     18     -18.4857      2.00000
     19     -18.4754      2.00000
     20     -18.4733      2.00000
     21     -18.4607      2.00000
     22     -18.4587      2.00000
     23     -18.4226      2.00000
     24     -18.4119      2.00000
     25     -16.2665      2.00000
     26     -16.0284      2.00000
     27     -11.4121      2.00000
     28     -11.3010      2.00000
     29      -9.8940      2.00000
     30      -9.7317      2.00000
     31      -9.6131      2.00000
     32      -9.4261      2.00000
     33      -9.4248      2.00000
     34      -9.1691      2.00000
     35      -9.1661      2.00000
     36      -9.1016      2.00000
     37      -9.0417      2.00000
     38      -8.6620      2.00000
     39      -8.6572      2.00000
     40      -8.3875      2.00000
     41      -8.1752      2.00000
     42      -8.1715      2.00000
     43      -8.0393      2.00000
     44      -8.0350      2.00000
     45      -7.9453      2.00000
     46      -7.9419      2.00000
     47      -7.9411      2.00000
     48      -7.9355      2.00000
     49      -7.7725      2.00000
     50      -7.7688      2.00000
     51      -7.7676      2.00000
     52      -7.7642      2.00000
     53      -7.7628      2.00000
     54      -7.7571      2.00000
     55      -7.7349      2.00000
     56      -7.6909      2.00000
     57      -7.6878      2.00000
     58      -7.6378      2.00000
     59      -7.6335      2.00000
     60      -7.6283      2.00000
     61      -7.6230      2.00000
     62      -7.6199      2.00000
     63      -7.6117      2.00000
     64      -7.3724      2.00000
     65      -7.3640      2.00000
     66      -7.2820      2.00000
     67      -7.2737      2.00000
     68      -7.2681      2.00000
     69      -7.2611      2.00000
     70      -7.0279      2.00000
     71      -6.9502      2.00000
     72      -6.9458      2.00000
     73      -6.9315      2.00000
     74      -6.8826      2.00000
     75      -6.8791      2.00000
     76      -6.8687      2.00000
     77      -6.8626      2.00000
     78      -6.6958      2.00000
     79      -6.6886      2.00000
     80      -6.5727      2.00000
     81      -6.5680      2.00000
     82      -6.5355      2.00000
     83      -6.5240      2.00000
     84      -6.3745      2.00000
     85      -6.3553      2.00000
     86      -6.3514      2.00000
     87      -6.2798      2.00000
     88      -6.2758      2.00000
     89      -6.2718      2.00000
     90      -6.2692      2.00000
     91      -5.9828      2.00000
     92      -5.7585      2.00000
     93      -5.5968      2.00000
     94      -5.5511      2.00000
     95      -5.5449      2.00000
     96      -5.5317      2.00000
     97      -5.5275      2.00000
     98      -5.5131      2.00000
     99      -5.5091      2.00000
    100      -5.5077      2.00000
    101      -5.5029      2.00000
    102      -5.4219      2.00000
    103      -5.4171      2.00000
    104      -5.3448      2.00000
    105      -5.1477      2.00000
    106      -5.0805      2.00000
    107      -5.0773      2.00000
    108      -4.9210      2.00000
    109      -4.9131      2.00000
    110      -4.9124      2.00000
    111      -4.9116      2.00000
    112      -4.9077      2.00000
    113      -4.8729      2.00000
    114      -4.7783      2.00000
    115      -4.7729      2.00000
    116      -4.7423      2.00000
    117      -4.7195      2.00000
    118      -4.7191      2.00000
    119      -4.7187      2.00000
    120      -4.7179      2.00000
    121      -4.5600      2.00000
    122      -4.5136      2.00000
    123      -4.5078      2.00000
    124      -4.5036      2.00000
    125      -4.5027      2.00000
    126      -4.4925      2.00000
    127      -4.4903      2.00000
    128      -4.4559      2.00000
    129      -4.4519      2.00000
    130      -4.4476      2.00000
    131      -4.4444      2.00000
    132      -4.3977      2.00000
    133      -4.3915      2.00000
    134      -4.2526      2.00000
    135      -4.2490      2.00000
    136      -4.0624      2.00000
    137      -3.9302      2.00000
    138      -3.9266      2.00000
    139      -3.8087      2.00000
    140      -3.7999      2.00000
    141      -3.6745      2.00000
    142      -3.6731      2.00000
    143      -3.6516      2.00000
    144      -3.6487      2.00000
    145      -3.6334      2.00000
    146      -3.4433      2.00000
    147      -3.3267      2.00000
    148      -3.3233      2.00000
    149      -3.2484      2.00000
    150      -3.0537      2.00000
    151      -3.0478      2.00000
    152      -3.0387      2.00000
    153      -3.0171      2.00000
    154      -2.9644      2.00000
    155      -2.9557      2.00000
    156      -2.8102      2.00000
    157      -2.7390      2.00000
    158      -2.7318      2.00000
    159      -2.6720      2.00000
    160      -2.6292      2.00000
    161      -2.6255      2.00000
    162      -2.6246      2.00000
    163      -2.6198      2.00000
    164      -2.5762      2.00000
    165      -2.5723      2.00000
    166      -2.5717      2.00000
    167      -2.5681      2.00000
    168      -2.5241      2.00000
    169      -2.3498      2.00000
    170      -2.3380      2.00000
    171      -2.3302      2.00000
    172      -2.3126      2.00000
    173      -2.3063      2.00000
    174      -2.2745      2.00000
    175      -2.2414      2.00000
    176      -2.2330      2.00000
    177      -2.2301      2.00000
    178      -2.2200      2.00000
    179      -2.0758      2.00000
    180      -2.0686      2.00000
    181      -2.0644      2.00000
    182      -2.0069      2.00000
    183      -2.0018      2.00000
    184      -1.9726      2.00000
    185      -1.9616      2.00000
    186      -1.9563      2.00000
    187      -1.9469      2.00000
    188      -1.9184      2.00000
    189      -1.9167      2.00000
    190      -1.9059      2.00000
    191      -1.9051      2.00000
    192      -1.9036      2.00000
    193      -1.8936      2.00000
    194      -1.8871      2.00000
    195      -1.8594      2.00000
    196      -1.8511      2.00000
    197      -1.8326      2.00000
    198      -1.8179      2.00000
    199      -1.8063      2.00000
    200      -1.8032      2.00000
    201      -1.7981      2.00000
    202      -1.7167      2.00000
    203      -1.7147      2.00000
    204      -1.4905      2.00000
    205      -1.4812      2.00000
    206      -1.4797      2.00000
    207      -1.4767      2.00000
    208      -1.4738      2.00000
    209      -1.4701      2.00000
    210      -1.4656      2.00000
    211      -1.4597      2.00000
    212      -1.4325      2.00000
    213      -1.4315      2.00000
    214      -1.4296      2.00000
    215      -1.4293      2.00000
    216      -1.3524      2.00000
    217      -1.3474      2.00000
    218      -1.2782      2.00000
    219      -1.2572      2.00000
    220      -1.1631      2.00000
    221      -1.0986      2.00000
    222      -1.0944      2.00000
    223      -0.8786      2.00000
    224      -0.8775      2.00000
    225      -0.8623      2.00000
    226      -0.8614      2.00000
    227      -0.8436      2.00000
    228      -0.7792      2.00000
    229      -0.7288      2.00000
    230      -0.7271      2.00000
    231      -0.7232      2.00000
    232      -0.7223      2.00000
    233      -0.6900      2.00000
    234      -0.6886      2.00000
    235      -0.5820      2.00000
    236      -0.5305      2.00000
    237      -0.5265      2.00000
    238      -0.4801      2.00000
    239      -0.4785      2.00000
    240      -0.4772      2.00000
    241      -0.4753      2.00000
    242      -0.4734      2.00000
    243      -0.4698      2.00000
    244      -0.4245      2.00000
    245      -0.4237      2.00000
    246      -0.3935      2.00000
    247      -0.1854      2.00000
    248      -0.1819      2.00000
    249      -0.0510      2.00000
    250      -0.0178      2.00000
    251      -0.0169      2.00000
    252      -0.0148      2.00000
    253      -0.0139      2.00000
    254      -0.0072      2.00000
    255      -0.0039      2.00000
    256      -0.0025      2.00000
    257       0.0018      2.00000
    258       0.1078      2.00000
    259       0.1110      2.00000
    260       0.1484      2.00000
    261       0.2336      2.00000
    262       0.2360      2.00000
    263       0.2408      2.00000
    264       0.2431      2.00000
    265       0.2462      2.00000
    266       0.2525      2.00000
    267       0.3497      2.00000
    268       0.3559      2.00000
    269       0.5482      2.00000
    270       0.5498      2.00000
    271       0.5546      2.00000
    272       0.5549      2.00000
    273       0.5577      2.00000
    274       0.6475      2.00000
    275       0.6499      2.00000
    276       0.6567      2.00000
    277       0.6639      2.00000
    278       0.7493      2.00000
    279       0.7503      2.00000
    280       0.7924      2.00000
    281       0.8081      2.00000
    282       0.8127      2.00000
    283       0.8298      2.00000
    284       0.9894      2.00000
    285       1.0113      2.00000
    286       1.0129      2.00000
    287       1.0682      2.00000
    288       1.1032      2.00000
    289       1.1050      2.00000
    290       1.1163      2.00000
    291       1.2058      2.00000
    292       1.2168      2.00000
    293       1.2183      2.00000
    294       1.2262      2.00000
    295       1.5076      2.00119
    296       1.5606      2.00391
    297       1.8314      2.05501
    298       1.8904      1.93995
    299       2.6754     -0.00006
    300       2.8466     -0.00000
    301       2.8487     -0.00000
    302       2.9004     -0.00000
    303       2.9051     -0.00000
    304       2.9175     -0.00000
    305       2.9808     -0.00000
    306       2.9818     -0.00000
    307       3.0400     -0.00000
    308       3.2532     -0.00000
    309       3.2565     -0.00000
    310       3.3942     -0.00000
    311       3.5271     -0.00000
    312       3.5309     -0.00000
    313       3.5456     -0.00000
    314       3.5753     -0.00000
    315       3.5769     -0.00000
    316       3.7601     -0.00000
    317       3.7640     -0.00000
    318       3.7692     -0.00000
    319       3.7719     -0.00000
    320       3.8177     -0.00000
    321       3.8190     -0.00000
    322       3.8202     -0.00000
    323       3.8235     -0.00000
    324       3.8283     -0.00000
    325       3.8301     -0.00000
    326       3.8674     -0.00000
    327       3.8687     -0.00000
    328       3.9069     -0.00000
    329       3.9452     -0.00000
    330       3.9486     -0.00000
    331       3.9488     -0.00000
    332       3.9494     -0.00000
    333       4.0068     -0.00000
    334       4.0127     -0.00000
    335       4.1297     -0.00000
    336       4.1330     -0.00000
    337       4.1745     -0.00000
    338       4.1759     -0.00000
    339       4.1785     -0.00000
    340       4.1879     -0.00000
    341       4.2160     -0.00000
    342       4.2570     -0.00000
    343       4.2613     -0.00000
    344       4.4448     -0.00000
    345       4.4481     -0.00000
    346       4.4530     -0.00000
    347       4.4952     -0.00000
    348       4.5337     -0.00000
    349       4.5454     -0.00000
    350       4.5470     -0.00000
    351       4.5504     -0.00000
    352       4.5542     -0.00000
    353       4.6347     -0.00000
    354       4.6412     -0.00000
    355       4.7681     -0.00000
    356       4.7889     -0.00000
    357       4.8078     -0.00000
    358       4.8171     -0.00000
    359       4.8279     -0.00000
    360       4.8457     -0.00000
    361       4.8470     -0.00000
    362       4.8498     -0.00000
    363       4.8520     -0.00000
    364       4.9625     -0.00000
    365       4.9892     -0.00000
    366       5.0445     -0.00000
    367       5.0455     -0.00000
    368       5.1254     -0.00000
    369       5.1613     -0.00000
    370       5.2498     -0.00000
    371       5.2750     -0.00000
    372       5.2800     -0.00000
    373       5.3308     -0.00000
    374       5.3351     -0.00000
    375       5.3532     -0.00000
    376       5.4202     -0.00000
    377       5.4241     -0.00000
    378       5.4488     -0.00000
    379       5.4683     -0.00000
    380       5.4925     -0.00000
    381       5.5025     -0.00000
    382       5.5089     -0.00000
    383       5.5135     -0.00000
    384       5.5309     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.6844      2.00000
      2     -18.6393      2.00000
      3     -18.6329      2.00000
      4     -18.6179      2.00000
      5     -18.6113      2.00000
      6     -18.6020      2.00000
      7     -18.6010      2.00000
      8     -18.5899      2.00000
      9     -18.5889      2.00000
     10     -18.5790      2.00000
     11     -18.5770      2.00000
     12     -18.5633      2.00000
     13     -18.4947      2.00000
     14     -18.4929      2.00000
     15     -18.4818      2.00000
     16     -18.4747      2.00000
     17     -18.4742      2.00000
     18     -18.4710      2.00000
     19     -18.4696      2.00000
     20     -18.4586      2.00000
     21     -18.4447      2.00000
     22     -18.4440      2.00000
     23     -18.4322      2.00000
     24     -18.4209      2.00000
     25     -16.2664      2.00000
     26     -16.0284      2.00000
     27     -11.4121      2.00000
     28     -11.3010      2.00000
     29      -9.7317      2.00000
     30      -9.3724      2.00000
     31      -9.3677      2.00000
     32      -9.1062      2.00000
     33      -9.1016      2.00000
     34      -9.0983      2.00000
     35      -8.9324      2.00000
     36      -8.9309      2.00000
     37      -8.9277      2.00000
     38      -8.9257      2.00000
     39      -8.6934      2.00000
     40      -8.6905      2.00000
     41      -8.6869      2.00000
     42      -8.6821      2.00000
     43      -8.5604      2.00000
     44      -8.5521      2.00000
     45      -8.2198      2.00000
     46      -8.2165      2.00000
     47      -8.2137      2.00000
     48      -8.2070      2.00000
     49      -7.9546      2.00000
     50      -7.9495      2.00000
     51      -7.8102      2.00000
     52      -7.8067      2.00000
     53      -7.8039      2.00000
     54      -7.7995      2.00000
     55      -7.6473      2.00000
     56      -7.6440      2.00000
     57      -7.6428      2.00000
     58      -7.6391      2.00000
     59      -7.6067      2.00000
     60      -7.5972      2.00000
     61      -7.5964      2.00000
     62      -7.5891      2.00000
     63      -7.3409      2.00000
     64      -7.3354      2.00000
     65      -7.2600      2.00000
     66      -7.2552      2.00000
     67      -7.2546      2.00000
     68      -7.2529      2.00000
     69      -7.2435      2.00000
     70      -7.2383      2.00000
     71      -7.2372      2.00000
     72      -7.2323      2.00000
     73      -6.9324      2.00000
     74      -6.8568      2.00000
     75      -6.8488      2.00000
     76      -6.8433      2.00000
     77      -6.8369      2.00000
     78      -6.6360      2.00000
     79      -6.6249      2.00000
     80      -6.6176      2.00000
     81      -6.6144      2.00000
     82      -6.6111      2.00000
     83      -6.5980      2.00000
     84      -6.5527      2.00000
     85      -6.5468      2.00000
     86      -6.5377      2.00000
     87      -6.5214      2.00000
     88      -6.1539      2.00000
     89      -6.1491      2.00000
     90      -5.9138      2.00000
     91      -5.9058      2.00000
     92      -5.7375      2.00000
     93      -5.7272      2.00000
     94      -5.5963      2.00000
     95      -5.4949      2.00000
     96      -5.4905      2.00000
     97      -5.4847      2.00000
     98      -5.4816      2.00000
     99      -5.4335      2.00000
    100      -5.4319      2.00000
    101      -5.3720      2.00000
    102      -5.3668      2.00000
    103      -5.3584      2.00000
    104      -5.3553      2.00000
    105      -5.1475      2.00000
    106      -4.9782      2.00000
    107      -4.9754      2.00000
    108      -4.9413      2.00000
    109      -4.9350      2.00000
    110      -4.9248      2.00000
    111      -4.9104      2.00000
    112      -4.9049      2.00000
    113      -4.8728      2.00000
    114      -4.7432      2.00000
    115      -4.5105      2.00000
    116      -4.5097      2.00000
    117      -4.5082      2.00000
    118      -4.5057      2.00000
    119      -4.4468      2.00000
    120      -4.4421      2.00000
    121      -4.4276      2.00000
    122      -4.4209      2.00000
    123      -4.1722      2.00000
    124      -4.1713      2.00000
    125      -4.1683      2.00000
    126      -4.1663      2.00000
    127      -4.1049      2.00000
    128      -4.0997      2.00000
    129      -4.0946      2.00000
    130      -4.0925      2.00000
    131      -4.0908      2.00000
    132      -4.0829      2.00000
    133      -4.0605      2.00000
    134      -3.7574      2.00000
    135      -3.7475      2.00000
    136      -3.7376      2.00000
    137      -3.7334      2.00000
    138      -3.5018      2.00000
    139      -3.4968      2.00000
    140      -3.4809      2.00000
    141      -3.4633      2.00000
    142      -3.4611      2.00000
    143      -3.4595      2.00000
    144      -3.4436      2.00000
    145      -3.2494      2.00000
    146      -3.1079      2.00000
    147      -3.1011      2.00000
    148      -3.0971      2.00000
    149      -3.0941      2.00000
    150      -3.0795      2.00000
    151      -3.0737      2.00000
    152      -2.9635      2.00000
    153      -2.8098      2.00000
    154      -2.7448      2.00000
    155      -2.7311      2.00000
    156      -2.6974      2.00000
    157      -2.6852      2.00000
    158      -2.6789      2.00000
    159      -2.6758      2.00000
    160      -2.6721      2.00000
    161      -2.6685      2.00000
    162      -2.5801      2.00000
    163      -2.5792      2.00000
    164      -2.5767      2.00000
    165      -2.5755      2.00000
    166      -2.5489      2.00000
    167      -2.5417      2.00000
    168      -2.5380      2.00000
    169      -2.5330      2.00000
    170      -2.5226      2.00000
    171      -2.3480      2.00000
    172      -2.3405      2.00000
    173      -2.3360      2.00000
    174      -2.2428      2.00000
    175      -2.2398      2.00000
    176      -2.2240      2.00000
    177      -2.2083      2.00000
    178      -2.1923      2.00000
    179      -2.1770      2.00000
    180      -2.1266      2.00000
    181      -2.1178      2.00000
    182      -2.1119      2.00000
    183      -2.1055      2.00000
    184      -2.0929      2.00000
    185      -2.0886      2.00000
    186      -2.0747      2.00000
    187      -2.0690      2.00000
    188      -1.9847      2.00000
    189      -1.9738      2.00000
    190      -1.9355      2.00000
    191      -1.9282      2.00000
    192      -1.9190      2.00000
    193      -1.9184      2.00000
    194      -1.8322      2.00000
    195      -1.7659      2.00000
    196      -1.7470      2.00000
    197      -1.7359      2.00000
    198      -1.7244      2.00000
    199      -1.7076      2.00000
    200      -1.7007      2.00000
    201      -1.6990      2.00000
    202      -1.6937      2.00000
    203      -1.6711      2.00000
    204      -1.6506      2.00000
    205      -1.6449      2.00000
    206      -1.6302      2.00000
    207      -1.6059      2.00000
    208      -1.6043      2.00000
    209      -1.5907      2.00000
    210      -1.5879      2.00000
    211      -1.5676      2.00000
    212      -1.5473      2.00000
    213      -1.5374      2.00000
    214      -1.5325      2.00000
    215      -1.5053      2.00000
    216      -1.4994      2.00000
    217      -1.4716      2.00000
    218      -1.4675      2.00000
    219      -1.4523      2.00000
    220      -1.4497      2.00000
    221      -1.4452      2.00000
    222      -1.4441      2.00000
    223      -1.2760      2.00000
    224      -1.2733      2.00000
    225      -1.2618      2.00000
    226      -1.2556      2.00000
    227      -1.2002      2.00000
    228      -1.1939      2.00000
    229      -1.1938      2.00000
    230      -1.1930      2.00000
    231      -1.0098      2.00000
    232      -1.0089      2.00000
    233      -1.0078      2.00000
    234      -1.0065      2.00000
    235      -0.9569      2.00000
    236      -0.9491      2.00000
    237      -0.7576      2.00000
    238      -0.7545      2.00000
    239      -0.6889      2.00000
    240      -0.6861      2.00000
    241      -0.6757      2.00000
    242      -0.6747      2.00000
    243      -0.6006      2.00000
    244      -0.5994      2.00000
    245      -0.5909      2.00000
    246      -0.5908      2.00000
    247      -0.5627      2.00000
    248      -0.5553      2.00000
    249      -0.5356      2.00000
    250      -0.5300      2.00000
    251      -0.4600      2.00000
    252      -0.4486      2.00000
    253      -0.2026      2.00000
    254      -0.2021      2.00000
    255      -0.1993      2.00000
    256      -0.1988      2.00000
    257      -0.1154      2.00000
    258      -0.1135      2.00000
    259      -0.1077      2.00000
    260      -0.1061      2.00000
    261      -0.0544      2.00000
    262      -0.0345      2.00000
    263      -0.0191      2.00000
    264      -0.0162      2.00000
    265      -0.0085      2.00000
    266      -0.0071      2.00000
    267       0.0978      2.00000
    268       0.1031      2.00000
    269       0.2290      2.00000
    270       0.2342      2.00000
    271       0.2445      2.00000
    272       0.2479      2.00000
    273       0.3532      2.00000
    274       0.3639      2.00000
    275       0.3757      2.00000
    276       0.3840      2.00000
    277       0.4113      2.00000
    278       0.4297      2.00000
    279       0.4588      2.00000
    280       0.4648      2.00000
    281       0.4773      2.00000
    282       0.4813      2.00000
    283       0.6902      2.00000
    284       0.6934      2.00000
    285       0.7092      2.00000
    286       0.7130      2.00000
    287       0.8291      2.00000
    288       0.9889      2.00000
    289       1.0213      2.00000
    290       1.0230      2.00000
    291       1.0280      2.00000
    292       1.0290      2.00000
    293       1.0414      2.00000
    294       1.0484      2.00000
    295       1.0605      2.00000
    296       1.0636      2.00000
    297       1.0737      2.00000
    298       1.0757      2.00000
    299       2.9457     -0.00000
    300       2.9535     -0.00000
    301       3.1875     -0.00000
    302       3.1881     -0.00000
    303       3.5920     -0.00000
    304       3.6040     -0.00000
    305       3.6410     -0.00000
    306       3.6484     -0.00000
    307       3.6848     -0.00000
    308       3.6887     -0.00000
    309       3.6929     -0.00000
    310       3.6946     -0.00000
    311       3.8483     -0.00000
    312       3.8488     -0.00000
    313       3.8501     -0.00000
    314       3.8540     -0.00000
    315       4.0931     -0.00000
    316       4.1049     -0.00000
    317       4.1073     -0.00000
    318       4.1103     -0.00000
    319       4.1178     -0.00000
    320       4.1211     -0.00000
    321       4.1238     -0.00000
    322       4.1297     -0.00000
    323       4.1409     -0.00000
    324       4.1454     -0.00000
    325       4.3105     -0.00000
    326       4.3157     -0.00000
    327       4.3216     -0.00000
    328       4.3246     -0.00000
    329       4.5565     -0.00000
    330       4.5577     -0.00000
    331       4.5647     -0.00000
    332       4.5697     -0.00000
    333       4.6333     -0.00000
    334       4.6347     -0.00000
    335       4.6436     -0.00000
    336       4.6458     -0.00000
    337       4.7630     -0.00000
    338       4.7844     -0.00000
    339       4.8223     -0.00000
    340       4.8332     -0.00000
    341       4.9228     -0.00000
    342       4.9249     -0.00000
    343       4.9306     -0.00000
    344       4.9346     -0.00000
    345       4.9697     -0.00000
    346       4.9730     -0.00000
    347       4.9813     -0.00000
    348       4.9844     -0.00000
    349       5.1042     -0.00000
    350       5.1086     -0.00000
    351       5.1874     -0.00000
    352       5.2372     -0.00000
    353       5.2401     -0.00000
    354       5.2457     -0.00000
    355       5.2470     -0.00000
    356       5.2573     -0.00000
    357       5.2602     -0.00000
    358       5.2611     -0.00000
    359       5.2640     -0.00000
    360       5.3529     -0.00000
    361       5.4414     -0.00000
    362       5.4508     -0.00000
    363       5.4571     -0.00000
    364       5.4594     -0.00000
    365       5.4622     -0.00000
    366       5.4634     -0.00000
    367       5.4777     -0.00000
    368       5.4978     -0.00000
    369       5.5033     -0.00000
    370       5.5128     -0.00000
    371       5.5276     -0.00000
    372       5.5471     -0.00000
    373       5.5522     -0.00000
    374       5.5674     -0.00000
    375       5.5762     -0.00000
    376       5.5943     -0.00000
    377       5.6826     -0.00000
    378       5.7042     -0.00000
    379       5.7137     -0.00000
    380       5.7187     -0.00000
    381       5.7272     -0.00000
    382       5.7332     -0.00000
    383       5.7460     -0.00000
    384       5.7602     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.882  26.346  -0.000   0.000   0.000  -0.000   0.001   0.000
 26.346  36.766  -0.000   0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.000   4.248   0.000  -0.000   7.919   0.000  -0.000
  0.000   0.000   0.000   4.248  -0.000   0.000   7.920  -0.000
  0.000   0.000  -0.000  -0.000   4.248  -0.000  -0.000   7.919
 -0.000  -0.000   7.919   0.000  -0.000  14.774   0.000  -0.000
  0.001   0.001   0.000   7.920  -0.000   0.000  14.774  -0.000
  0.000   0.000  -0.000  -0.000   7.919  -0.000  -0.000  14.773
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001   0.000  -0.000  -0.001   0.001  -0.000
 -2.060   0.880   0.001  -0.005   0.001   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003  -0.000  -0.649   0.001  -0.000
  0.000  -0.005  -0.003   2.894   0.001   0.001  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.936  -0.000  -0.000  -0.654
 -0.001   0.000  -0.649   0.001  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.001  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22428.12827-31179.91766 21962.58893    64.32840   -28.98772   112.36640
  Hartree 29624.97096-23798.65614 29393.73807    40.20149   -25.02076    76.02399
  E(xc)   -2178.48205 -2174.79455 -2180.88278     0.07768     0.08207     0.11621
  Local  -59477.54171 47746.35068-59004.86879  -101.24395    54.90282  -184.99877
  n-local  2988.48359  3031.18478  2976.00319     0.68486    -0.74372     1.05187
  augment  -401.60999  -406.06788  -378.85487    -0.12668    -0.08227    -0.13237
  Kinetic  6751.72144  6514.97696  6971.13626    -3.30752    -2.53094    -4.86794
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -1.9784900     -4.5727967      1.2110209      0.6142749     -2.3805108     -0.4406181
  in kB       -0.8775916     -2.0283388      0.5371681      0.2724717     -1.0559145     -0.1954434
  external PRESSURE =      -0.7895874 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.411E-01 0.273E+02 0.155E+01   -.276E-01 -.273E+02 -.167E+01   -.315E-01 -.420E-01 0.118E+00   -.862E-05 0.591E-04 0.114E-03
   0.264E-01 -.163E+02 0.163E+01   -.114E-01 0.163E+02 -.151E+01   -.323E-01 0.535E-01 -.116E+00   -.250E-05 -.815E-04 -.106E-04
   0.603E-01 0.272E+02 0.153E+01   -.427E-01 -.271E+02 -.141E+01   -.343E-01 -.547E-01 -.126E+00   -.146E-04 0.653E-04 0.758E-04
   0.470E-01 -.167E+02 0.712E+00   -.280E-01 0.166E+02 -.840E+00   -.353E-01 0.546E-01 0.125E+00   -.639E-05 -.198E-04 -.167E-05
   0.247E+01 -.126E+03 0.596E+00   -.302E+01 0.125E+03 0.215E+01   0.682E+00 0.112E+01 -.265E+01   -.245E-03 -.716E-03 0.137E-02
   0.442E+01 0.139E+03 0.196E+02   -.494E+01 -.138E+03 -.223E+02   0.658E+00 -.590E+00 0.250E+01   -.382E-03 0.137E-02 -.109E-02
   0.477E+01 -.125E+03 0.287E+02   -.518E+01 0.124E+03 -.314E+02   0.685E+00 0.160E+01 0.273E+01   -.672E-04 0.103E-02 0.834E-03
   0.305E+01 0.147E+03 -.110E+02   -.360E+01 -.146E+03 0.138E+02   0.767E+00 -.186E+01 -.297E+01   -.506E-04 0.253E-03 0.821E-04
   0.675E+00 0.122E+03 -.127E+01   -.664E+00 -.122E+03 0.392E+00   0.835E-02 0.565E+00 0.113E+01   -.538E-04 0.156E-03 -.692E-04
   0.314E+00 -.114E+03 0.107E+02   -.307E+00 0.114E+03 -.980E+01   0.304E-01 -.594E+00 -.113E+01   0.191E-05 -.307E-03 -.855E-04
   0.276E+00 0.120E+03 0.874E+01   -.300E+00 -.120E+03 -.775E+01   0.892E-01 0.390E+00 -.138E+01   -.403E-04 0.206E-03 0.869E-04
   0.832E-01 -.116E+03 -.266E+01   -.113E+00 0.116E+03 0.164E+01   0.124E+00 -.488E+00 0.134E+01   0.136E-04 -.291E-03 -.229E-03
   -.371E+00 -.596E+02 0.263E+01   0.356E+00 0.597E+02 -.277E+01   -.227E-01 -.253E+00 0.319E+00   0.897E-05 -.284E-03 -.394E-04
   -.325E+00 0.719E+02 0.247E+01   0.308E+00 -.719E+02 -.234E+01   -.229E-01 0.251E+00 -.303E+00   -.166E-04 0.131E-03 0.455E-04
   -.337E+00 -.574E+02 0.464E+01   0.328E+00 0.576E+02 -.441E+01   -.257E-01 -.487E+00 -.491E+00   -.180E-04 -.303E-03 -.515E-05
   -.322E+00 0.716E+02 -.603E+00   0.301E+00 -.717E+02 0.368E+00   -.164E-01 0.505E+00 0.505E+00   -.239E-04 0.124E-03 0.243E-05
   0.921E-02 0.272E+02 -.713E+00   0.187E-02 -.271E+02 0.577E+00   -.305E-01 -.494E-01 0.130E+00   -.446E-05 0.569E-04 -.241E-04
   0.212E-01 -.143E+02 0.308E+00   -.722E-02 0.143E+02 -.170E+00   -.317E-01 0.454E-01 -.128E+00   -.666E-05 -.235E-03 -.202E-05
   0.463E-02 0.272E+02 -.123E+01   0.826E-02 -.272E+02 0.135E+01   -.308E-01 -.600E-01 -.120E+00   -.751E-05 0.680E-04 -.892E-04
   0.163E-01 -.146E+02 0.114E+01   -.225E-02 0.145E+02 -.127E+01   -.322E-01 0.537E-01 0.124E+00   -.787E-05 -.237E-03 0.573E-04
   0.218E+01 -.115E+03 -.224E+02   -.270E+01 0.114E+03 0.251E+02   0.654E+00 0.123E+01 -.272E+01   -.162E-03 0.484E-03 0.807E-04
   0.277E+01 0.131E+03 0.164E+02   -.334E+01 -.130E+03 -.192E+02   0.714E+00 -.141E+01 0.272E+01   -.203E-03 0.105E-02 -.855E-03
   0.311E+01 -.123E+03 0.646E+01   -.362E+01 0.122E+03 -.918E+01   0.672E+00 0.142E+01 0.279E+01   -.155E-03 -.702E-04 -.667E-03
   0.344E+01 0.135E+03 -.124E+02   -.396E+01 -.134E+03 0.151E+02   0.665E+00 -.152E+01 -.275E+01   -.172E-03 0.103E-02 0.698E-03
   0.186E+00 0.118E+03 -.694E+01   -.197E+00 -.118E+03 0.598E+01   0.450E-01 0.470E+00 0.130E+01   -.180E-04 0.267E-03 -.991E-04
   0.146E+00 -.103E+03 0.615E+01   -.167E+00 0.104E+03 -.515E+01   0.201E-01 -.340E+00 -.137E+01   -.229E-04 0.378E-03 0.120E-03
   0.189E+00 0.119E+03 0.206E+01   -.198E+00 -.120E+03 -.107E+01   0.468E-01 0.430E+00 -.136E+01   -.254E-04 0.257E-03 0.861E-04
   0.151E+00 -.104E+03 -.175E+01   -.159E+00 0.105E+03 0.720E+00   0.471E-01 -.556E+00 0.148E+01   -.456E-04 0.269E-03 0.124E-03
   -.402E+00 -.558E+02 -.288E+01   0.396E+00 0.560E+02 0.262E+01   -.241E-01 -.537E+00 0.525E+00   -.483E-05 -.205E-03 0.578E-04
   -.388E+00 0.692E+02 0.147E+01   0.381E+00 -.693E+02 -.126E+01   -.262E-01 0.407E+00 -.427E+00   -.236E-05 0.283E-03 -.764E-05
   -.458E+00 -.570E+02 -.149E+01   0.446E+00 0.571E+02 0.172E+01   -.202E-01 -.504E+00 -.480E+00   -.142E-04 -.179E-03 0.563E-04
   -.435E+00 0.691E+02 -.208E+00   0.406E+00 -.693E+02 -.318E-01   -.148E-01 0.537E+00 0.516E+00   -.261E-04 0.261E-03 0.359E-04
   0.282E-01 0.273E+02 -.102E+01   -.144E-01 -.273E+02 0.874E+00   -.322E-01 -.494E-01 0.145E+00   -.720E-06 0.976E-04 -.312E-04
   0.716E-02 -.160E+02 -.175E+01   0.725E-02 0.159E+02 0.189E+01   -.322E-01 0.447E-01 -.136E+00   0.443E-07 -.469E-04 -.503E-04
   0.309E-01 0.273E+02 -.128E+00   -.182E-01 -.272E+02 0.252E+00   -.315E-01 -.452E-01 -.128E+00   -.428E-05 0.101E-03 -.309E-04
   -.653E-02 -.154E+02 -.202E+01   0.163E-01 0.153E+02 0.189E+01   -.282E-01 0.457E-01 0.135E+00   -.383E-05 -.102E-03 -.116E-04
   0.361E+01 -.138E+03 -.249E+02   -.414E+01 0.137E+03 0.276E+02   0.669E+00 0.122E+01 -.263E+01   0.748E-04 0.308E-03 -.625E-03
   0.367E+01 0.142E+03 0.909E+01   -.422E+01 -.141E+03 -.118E+02   0.687E+00 -.115E+01 0.268E+01   -.402E-04 0.202E-03 0.355E-04
   0.389E+01 -.142E+03 0.146E+02   -.439E+01 0.141E+03 -.173E+02   0.640E+00 0.133E+01 0.267E+01   -.122E-03 -.125E-02 -.104E-02
   0.388E+01 0.140E+03 -.239E+02   -.439E+01 -.139E+03 0.267E+02   0.640E+00 -.133E+01 -.273E+01   -.126E-03 0.910E-03 0.829E-03
   0.525E+00 0.124E+03 -.739E+01   -.529E+00 -.125E+03 0.641E+01   0.502E-01 0.386E+00 0.134E+01   -.126E-04 -.925E-04 0.109E-04
   0.196E+00 -.112E+03 -.850E+00   -.207E+00 0.112E+03 0.188E+01   0.407E-01 -.468E+00 -.137E+01   0.473E-05 0.128E-03 0.289E-04
   0.402E+00 0.124E+03 0.545E+01   -.397E+00 -.125E+03 -.445E+01   0.476E-01 0.450E+00 -.145E+01   -.218E-04 -.876E-04 -.880E-05
   0.183E-03 -.109E+03 -.119E+02   -.276E-01 0.110E+03 0.109E+02   0.589E-01 -.411E+00 0.136E+01   -.241E-04 0.129E-03 0.371E-04
   -.403E+00 -.613E+02 -.353E+01   0.393E+00 0.614E+02 0.330E+01   -.219E-01 -.469E+00 0.485E+00   0.936E-06 -.817E-04 0.194E-04
   -.438E+00 0.712E+02 -.554E+00   0.412E+00 -.713E+02 0.795E+00   -.143E-01 0.493E+00 -.489E+00   0.337E-05 0.149E-03 -.498E-04
   -.443E+00 -.619E+02 0.855E+00   0.418E+00 0.620E+02 -.633E+00   -.192E-01 -.459E+00 -.479E+00   0.608E-05 -.100E-03 -.633E-04
   -.399E+00 0.704E+02 -.340E+01   0.386E+00 -.705E+02 0.318E+01   -.215E-01 0.477E+00 0.488E+00   -.840E-05 0.220E-03 -.420E-04
   -.405E-01 0.272E+02 0.148E+01   0.541E-01 -.271E+02 -.164E+01   -.322E-01 -.345E-01 0.141E+00   0.882E-05 0.846E-04 0.116E-03
   -.233E-01 -.162E+02 0.170E+01   0.367E-01 0.162E+02 -.154E+01   -.313E-01 0.422E-01 -.142E+00   0.332E-05 -.847E-04 -.121E-04
   -.571E-01 0.273E+02 0.155E+01   0.690E-01 -.272E+02 -.142E+01   -.305E-01 -.580E-01 -.131E+00   0.154E-04 0.674E-04 0.799E-04
   -.435E-01 -.167E+02 0.706E+00   0.524E-01 0.166E+02 -.836E+00   -.281E-01 0.602E-01 0.126E+00   0.601E-05 -.198E-04 -.191E-05
   0.540E+01 -.129E+03 -.304E+01   -.588E+01 0.128E+03 0.563E+01   0.650E+00 0.116E+01 -.262E+01   -.524E-04 0.102E-03 0.639E-03
   0.466E+01 0.143E+03 0.224E+02   -.506E+01 -.142E+03 -.250E+02   0.540E+00 -.127E+01 0.271E+01   0.207E-03 -.635E-03 -.410E-04
   0.433E+01 -.120E+03 0.272E+02   -.488E+01 0.119E+03 -.299E+02   0.565E+00 0.142E+01 0.275E+01   0.497E-03 0.324E-02 0.192E-02
   0.352E+01 0.144E+03 -.109E+02   -.408E+01 -.143E+03 0.137E+02   0.611E+00 -.133E+01 -.288E+01   -.325E-04 -.147E-03 0.685E-04
   0.130E+00 0.121E+03 -.219E+01   -.146E+00 -.122E+03 0.109E+01   0.722E-01 0.366E+00 0.151E+01   0.433E-04 0.414E-04 -.234E-04
   0.342E+00 -.113E+03 0.114E+02   -.352E+00 0.114E+03 -.102E+02   0.482E-01 -.385E+00 -.150E+01   -.120E-04 -.247E-03 -.159E-03
   0.466E+00 0.120E+03 0.906E+01   -.434E+00 -.121E+03 -.803E+01   -.245E-01 0.463E+00 -.140E+01   0.343E-04 0.128E-03 0.233E-04
   0.548E+00 -.116E+03 -.266E+01   -.540E+00 0.116E+03 0.162E+01   -.297E-01 -.540E+00 0.135E+01   -.241E-04 -.293E-03 -.244E-03
   -.502E+00 -.589E+02 0.195E+01   0.485E+00 0.590E+02 -.223E+01   -.164E-01 -.559E+00 0.552E+00   -.107E-04 -.320E-03 -.424E-04
   -.597E+00 0.709E+02 0.326E+01   0.577E+00 -.711E+02 -.298E+01   -.141E-01 0.577E+00 -.558E+00   0.193E-04 0.180E-03 0.154E-04
   -.510E+00 -.576E+02 0.446E+01   0.491E+00 0.578E+02 -.425E+01   -.162E-01 -.414E+00 -.446E+00   0.256E-04 -.346E-03 -.603E-06
   -.586E+00 0.718E+02 -.431E+00   0.576E+00 -.719E+02 0.203E+00   -.205E-01 0.460E+00 0.468E+00   0.230E-04 0.983E-04 0.145E-05
   -.700E-02 0.272E+02 -.721E+00   0.237E-01 -.271E+02 0.586E+00   -.346E-01 -.540E-01 0.127E+00   0.339E-05 0.720E-04 -.214E-04
   -.191E-01 -.143E+02 0.304E+00   0.332E-01 0.143E+02 -.163E+00   -.319E-01 0.465E-01 -.131E+00   0.672E-05 -.244E-03 -.258E-05
   0.109E-02 0.272E+02 -.122E+01   0.156E-01 -.272E+02 0.135E+01   -.351E-01 -.551E-01 -.126E+00   0.938E-05 0.717E-04 -.918E-04
   -.116E-01 -.146E+02 0.114E+01   0.258E-01 0.145E+02 -.127E+01   -.317E-01 0.540E-01 0.128E+00   0.852E-05 -.246E-03 0.539E-04
   0.657E+01 -.117E+03 -.225E+02   -.707E+01 0.116E+03 0.252E+02   0.642E+00 0.117E+01 -.274E+01   0.139E-03 0.138E-02 -.418E-03
   0.575E+01 0.131E+03 0.174E+02   -.620E+01 -.131E+03 -.201E+02   0.580E+00 -.116E+01 0.262E+01   0.822E-04 -.256E-03 -.883E-04
   0.502E+01 -.119E+03 0.472E+01   -.555E+01 0.118E+03 -.744E+01   0.648E+00 0.133E+01 0.276E+01   -.105E-04 0.460E-03 -.472E-03
   0.472E+01 0.132E+03 -.104E+02   -.526E+01 -.131E+03 0.132E+02   0.630E+00 -.136E+01 -.277E+01   -.186E-05 -.509E-04 0.153E-03
   0.405E+00 0.118E+03 -.695E+01   -.420E+00 -.118E+03 0.594E+01   0.492E-01 0.435E+00 0.136E+01   0.150E-04 0.216E-03 -.478E-04
   0.388E+00 -.104E+03 0.597E+01   -.399E+00 0.104E+03 -.494E+01   0.736E-01 -.262E+00 -.144E+01   0.706E-05 0.355E-03 0.124E-03
   0.508E+00 0.119E+03 0.203E+01   -.499E+00 -.120E+03 -.102E+01   0.180E-01 0.459E+00 -.136E+01   0.199E-04 0.220E-03 0.602E-04
   0.592E+00 -.104E+03 -.175E+01   -.574E+00 0.105E+03 0.698E+00   0.103E-01 -.563E+00 0.146E+01   0.867E-04 0.353E-03 0.209E-03
   -.483E+00 -.557E+02 -.299E+01   0.457E+00 0.559E+02 0.271E+01   -.903E-02 -.609E+00 0.567E+00   0.599E-05 -.234E-03 0.681E-04
   -.463E+00 0.691E+02 0.154E+01   0.453E+00 -.692E+02 -.130E+01   -.237E-01 0.472E+00 -.480E+00   0.431E-05 0.326E-03 -.185E-04
   -.410E+00 -.570E+02 -.149E+01   0.390E+00 0.571E+02 0.173E+01   -.167E-01 -.471E+00 -.474E+00   0.143E-04 -.179E-03 0.541E-04
   -.517E+00 0.694E+02 0.673E-01   0.498E+00 -.695E+02 -.288E+00   -.105E-01 0.454E+00 0.459E+00   0.264E-04 0.277E-03 0.316E-04
   -.270E-01 0.273E+02 -.101E+01   0.424E-01 -.272E+02 0.866E+00   -.323E-01 -.465E-01 0.144E+00   0.244E-05 0.104E-03 -.358E-04
   -.496E-02 -.160E+02 -.175E+01   0.186E-01 0.159E+02 0.188E+01   -.312E-01 0.577E-01 -.130E+00   0.128E-05 -.435E-04 -.405E-04
   -.290E-01 0.273E+02 -.129E+00   0.432E-01 -.273E+02 0.257E+00   -.326E-01 -.464E-01 -.130E+00   0.342E-05 0.925E-04 -.243E-04
   0.109E-01 -.154E+02 -.203E+01   0.774E-02 0.153E+02 0.190E+01   -.355E-01 0.509E-01 0.134E+00   0.335E-05 -.999E-04 -.168E-04
   0.482E+01 -.139E+03 -.251E+02   -.533E+01 0.138E+03 0.277E+02   0.637E+00 0.115E+01 -.262E+01   0.126E-03 0.395E-03 -.629E-03
   0.482E+01 0.142E+03 0.949E+01   -.531E+01 -.141E+03 -.122E+02   0.628E+00 -.107E+01 0.265E+01   -.110E-04 0.163E-03 0.841E-04
   0.461E+01 -.141E+03 0.139E+02   -.512E+01 0.140E+03 -.166E+02   0.633E+00 0.122E+01 0.263E+01   -.214E-03 -.132E-02 -.107E-02
   0.462E+01 0.138E+03 -.237E+02   -.512E+01 -.137E+03 0.265E+02   0.610E+00 -.127E+01 -.274E+01   -.734E-04 0.451E-03 0.557E-03
   0.169E+00 0.124E+03 -.752E+01   -.192E+00 -.125E+03 0.650E+01   0.663E-01 0.285E+00 0.143E+01   0.193E-04 -.928E-04 0.254E-05
   0.428E+00 -.112E+03 -.692E+00   -.428E+00 0.113E+03 0.174E+01   0.488E-01 -.434E+00 -.142E+01   0.183E-04 0.113E-03 0.529E-04
   0.424E+00 0.125E+03 0.532E+01   -.402E+00 -.126E+03 -.430E+01   0.184E-03 0.440E+00 -.139E+01   0.127E-04 -.136E-03 0.284E-04
   0.601E+00 -.109E+03 -.121E+02   -.594E+00 0.109E+03 0.111E+02   0.138E-01 -.427E+00 0.136E+01   0.825E-05 0.159E-03 0.367E-04
   -.480E+00 -.612E+02 -.357E+01   0.456E+00 0.614E+02 0.331E+01   -.133E-01 -.513E+00 0.528E+00   0.441E-05 -.741E-04 0.176E-04
   -.521E+00 0.709E+02 -.325E+00   0.502E+00 -.711E+02 0.597E+00   -.102E-01 0.589E+00 -.559E+00   0.127E-05 0.153E-03 -.457E-04
   -.421E+00 -.620E+02 0.730E+00   0.417E+00 0.622E+02 -.516E+00   -.212E-01 -.404E+00 -.449E+00   -.676E-05 -.921E-04 -.557E-04
   -.450E+00 0.705E+02 -.334E+01   0.438E+00 -.706E+02 0.314E+01   -.227E-01 0.441E+00 0.458E+00   0.866E-05 0.223E-03 -.443E-04
   -.943E+02 -.693E+02 0.107E+02   0.980E+02 0.691E+02 -.106E+02   -.352E+01 0.257E+00 -.302E+00   0.542E-03 0.117E-02 0.238E-04
   -.345E+02 0.515E+03 -.328E+02   0.642E+02 -.521E+03 0.538E+02   -.311E+02 0.484E+01 -.213E+02   -.217E-02 -.389E-02 -.205E-02
   -.408E+02 0.522E+03 0.533E+02   0.745E+02 -.524E+03 -.754E+02   -.328E+02 0.272E+01 0.221E+02   -.782E-03 -.364E-02 0.780E-03
   -.408E+02 0.480E+03 -.519E+02   0.728E+02 -.482E+03 0.725E+02   -.320E+02 0.273E+01 -.208E+02   -.142E-02 -.443E-02 -.187E-02
   -.374E+02 0.490E+03 0.632E+02   0.693E+02 -.492E+03 -.843E+02   -.320E+02 0.243E+01 0.214E+02   -.127E-02 -.420E-02 0.169E-02
   -.368E+02 0.517E+03 -.631E+02   0.687E+02 -.520E+03 0.834E+02   -.322E+02 0.304E+01 -.204E+02   -.921E-03 -.335E-02 -.240E-03
   -.388E+02 0.499E+03 0.268E+02   0.712E+02 -.502E+03 -.465E+02   -.326E+02 0.326E+01 0.199E+02   -.130E-02 -.357E-02 0.124E-02
   -.363E+02 0.509E+03 -.279E+02   0.685E+02 -.512E+03 0.474E+02   -.326E+02 0.326E+01 -.196E+02   -.211E-03 -.390E-02 -.898E-03
   -.377E+02 0.525E+03 0.517E+02   0.712E+02 -.529E+03 -.697E+02   -.333E+02 0.381E+01 0.181E+02   -.610E-03 -.342E-02 0.707E-03
   -.330E+02 0.484E+03 -.501E+02   0.651E+02 -.488E+03 0.691E+02   -.327E+02 0.336E+01 -.192E+02   -.707E-03 -.457E-02 -.111E-02
   -.377E+02 0.486E+03 0.645E+02   0.707E+02 -.490E+03 -.830E+02   -.332E+02 0.366E+01 0.187E+02   -.775E-03 -.419E-02 0.834E-03
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 -----------------------------------------------------------------------------------------------
   0.613E+03 -.819E+00 0.627E+00   -.213E-13 0.180E-11 0.284E-13   -.613E+03 0.936E+00 -.563E+00   -.268E-01 0.138E-01 0.135E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.017670      0.006140      0.002568
      0.00000     12.39458      3.05075        -0.016796      0.003647     -0.003285
      1.93346     10.46111      5.78509        -0.016314      0.003708     -0.001181
      1.93346     12.39458      1.68358        -0.015848      0.001320     -0.003002
     -0.07662     18.05736      4.44549         0.129244      0.362109      0.099064
     -0.07526      4.78728      3.02431         0.143010     -0.035478     -0.212710
      1.84912     18.05677      5.77095         0.278704      0.448296      0.040217
      1.85252      4.79707      1.69561         0.217676     -0.559549     -0.116476
     -0.05985      6.64272      4.43362         0.019725      0.005709      0.255016
     -0.05722     16.21009      3.03371         0.037641     -0.041594     -0.235244
      1.87156      6.65804      5.78434         0.065812     -0.133935     -0.390687
      1.87378     16.20089      1.68857         0.094892      0.070311      0.328243
      0.00000     14.32804      4.41792        -0.036815     -0.204780      0.178739
      0.00000      8.52765      3.05075        -0.038919      0.205391     -0.173972
      1.93346     14.32804      5.78509        -0.033988     -0.330616     -0.261122
      1.93346      8.52765      1.68358        -0.037449      0.344611      0.269406
      0.00000     10.46111      9.88659        -0.018980     -0.000024     -0.006695
      0.00000     12.39458      8.51942        -0.017236     -0.002216      0.009714
      1.93346     10.46111     11.25376        -0.017437     -0.002290      0.005075
      1.93346     12.39458      7.15225        -0.017646      0.000581     -0.001539
     -0.08557     18.06189      9.91050         0.138229      0.342053     -0.052419
     -0.08231      4.79313      8.50368         0.143899     -0.440810     -0.031458
      1.84607     18.06645     11.22998         0.156487      0.421709      0.070810
      1.84833      4.78895      7.17278         0.149238     -0.444460      0.002578
     -0.05758      6.65678      9.89950         0.034397     -0.093571      0.334571
     -0.05500     16.19405      8.51377        -0.000834      0.155160     -0.369041
      1.87600      6.65389     11.25196         0.037740     -0.102475     -0.370796
      1.87760     16.19788      7.15797         0.039626      0.039849      0.443937
      0.00000     14.32804      9.88659        -0.029755     -0.353553      0.265607
      0.00000      8.52765      8.51942        -0.032723      0.296629     -0.217147
      1.93346     14.32804     11.25376        -0.031943     -0.334427     -0.251329
      1.93346      8.52765      7.15225        -0.043045      0.355430      0.276016
      0.00000     10.46111     15.35526        -0.017979     -0.000165      0.001481
      0.00000     12.39458     13.98809        -0.017366      0.001578      0.004988
      1.93346     10.46111      0.31642        -0.018283      0.010765     -0.004175
      1.93346     12.39458     12.62092        -0.017979     -0.000498      0.005607
     -0.08286     18.06010     15.37199         0.132719      0.299569      0.030962
     -0.08200      4.78863     13.96616         0.133629     -0.299620     -0.031166
      1.84863     18.06242      0.29253         0.141523      0.362598     -0.033188
      1.85158      4.78491     12.64158         0.137133     -0.348318      0.037568
     -0.06292      6.65784     15.36178         0.047014     -0.135629      0.352833
     -0.05673     16.19548     13.97741         0.029850      0.114053     -0.348160
      1.87226      6.66126      0.30944         0.053183     -0.114114     -0.439137
      1.87605     16.20015     12.62358         0.031955      0.097478      0.367414
      0.00000     14.32804     15.35526        -0.031344     -0.331727      0.249169
      0.00000      8.52765     13.98809        -0.039656      0.330866     -0.248776
      1.93346     14.32804      0.31642        -0.043619     -0.306886     -0.257213
      1.93346      8.52765     12.62092        -0.033734      0.313626      0.269757
      3.86693     10.46111      4.41792        -0.018142      0.014988     -0.016408
      3.86693     12.39458      3.05075        -0.017423     -0.002227      0.015282
      5.80039     10.46111      5.78509        -0.018268      0.001136     -0.000330
      5.80039     12.39458      1.68358        -0.018799      0.001726     -0.004487
      3.78096     18.05731      4.44565         0.169454      0.242509     -0.032318
      3.78051      4.80255      3.02401         0.138815     -0.370415      0.056411
      5.72380     18.05765      5.75796         0.016654      0.431539      0.035052
      5.72095      4.79265      1.71877         0.051203     -0.350404     -0.075256
      3.80222      6.66603      4.42367         0.056183     -0.197165      0.408236
      3.80666     16.19073      3.04521         0.038340      0.206500     -0.364559
      5.73775      6.65089      5.78263         0.007839     -0.100709     -0.373630
      5.74268     16.20451      1.69080        -0.021184      0.048881      0.314907
      3.86693     14.32804      4.41792        -0.032563     -0.370319      0.263176
      3.86693      8.52765      3.05075        -0.032911      0.391003     -0.270801
      5.80039     14.32804      5.78509        -0.034781     -0.279758     -0.228173
      5.80039      8.52765      1.68358        -0.030392      0.303287      0.239836
      3.86693     10.46111      9.88659        -0.017408      0.001689     -0.009062
      3.86693     12.39458      8.51942        -0.017252     -0.001432      0.009620
      5.80039     10.46111     11.25376        -0.018033     -0.003778      0.005729
      5.80039     12.39458      7.15225        -0.017017      0.001212     -0.002889
      3.78136     18.06915      9.91468         0.145047      0.256874     -0.057513
      3.78084      4.78763      8.50199         0.131224     -0.290857     -0.074741
      5.71725     18.06521     11.23032         0.113026      0.367373      0.040633
      5.71797      4.78778      7.18305         0.094989     -0.396808     -0.025587
      3.80700      6.65808      9.89365         0.035009     -0.136403      0.357809
      3.80567     16.19275      8.52132         0.062833      0.231644     -0.411786
      5.74064      6.65185     11.24985         0.027496     -0.096244     -0.353068
      5.74087     16.20297      7.16173         0.028929      0.038203      0.403562
      3.86693     14.32804      9.88659        -0.034163     -0.394329      0.292650
      3.86693      8.52765      8.51942        -0.033213      0.323713     -0.240857
      5.80039     14.32804     11.25376        -0.035992     -0.313861     -0.242033
      5.80039      8.52765      7.15225        -0.029773      0.303749      0.238749
      3.86693     10.46111     15.35526        -0.016457      0.002205      0.000634
      3.86693     12.39458     13.98809        -0.017122     -0.000294      0.006925
      5.80039     10.46111      0.31642        -0.018076      0.008870     -0.002415
      5.80039     12.39458     12.62092        -0.016404     -0.002271      0.003323
      3.78265     18.06219     15.37771         0.132846      0.258750      0.027904
      3.78376      4.78953     13.96732         0.138115     -0.237980     -0.069015
      5.71899     18.06370      0.28987         0.122521      0.329833     -0.033168
      5.71907      4.78489     12.64468         0.112988     -0.317388      0.020607
      3.80544      6.66451     15.35811         0.043879     -0.215371      0.409719
      3.80638     16.19577     13.98277         0.048425      0.137366     -0.373885
      5.73891      6.65248      0.31243         0.022066     -0.105659     -0.374258
      5.74108     16.19964     12.62773         0.022031      0.102812      0.347248
      3.86693     14.32804     15.35526        -0.036781     -0.343475      0.268670
      3.86693      8.52765     13.98809        -0.028178      0.387701     -0.287412
      5.80039     14.32804      0.31642        -0.024154     -0.273575     -0.235077
      5.80039      8.52765     12.62092        -0.033607      0.297672      0.250046
      7.13406     24.96865      8.65820         0.185330      0.057734     -0.288588
      0.06221      3.26370      3.72845        -1.329373     -1.271765     -0.301917
      1.97898      3.26900      0.92222         0.913719      1.186179      0.050740
      0.04282      3.27462      9.26364        -0.048975      0.106280     -0.142586
      1.97280      3.28013      6.38662        -0.079463      0.180508      0.204867
      0.04576      3.27997     14.73442        -0.345166     -0.200174     -0.173365
      1.98250      3.27200     11.87598        -0.223967     -0.041635      0.183819
      3.91153      3.29162      3.79412        -0.376387     -0.157095     -0.207013
      5.83267      3.26707      0.97489         0.215494      0.231185      0.120652
      3.91990      3.27948      9.26494        -0.530271     -0.374130     -0.172697
      5.85573      3.26903      6.42492        -0.226774      0.012734      0.200337
      3.92224      3.28280     14.73256        -0.569153     -0.414854     -0.176056
      5.85247      3.26967     11.88693        -0.277563     -0.104669      0.174057
      0.04813     19.59001      3.72870        -0.230641      0.131803      0.108858
      2.00647     19.56654      6.55364        -0.389595     -0.001737     -0.303461
      0.03933     19.56619      9.12900        -0.214555      0.076374      0.190489
      1.97606     19.57358     12.01464        -0.138000     -0.061444     -0.212610
      0.04618     19.56831     14.60237        -0.407884      0.259452      0.202060
      1.97504     19.57292      1.06264        -0.245093      0.081645     -0.179687
      3.91374     19.56065      3.66740        -0.530925      0.312769      0.224276
      5.84355     19.58828      6.49676        -0.372416      0.121673     -0.213837
      3.92474     19.57341      9.13917        -0.582598      0.377024      0.221930
      5.84681     19.58123     11.99393        -0.264397      0.075751     -0.206160
      3.91700     19.56652     14.60548        -0.602749      0.447482      0.204984
      5.85659     19.57764      1.04693        -0.346548      0.174256     -0.186716
      7.01179      2.66332      3.49613         1.218121      1.023112      0.560581
      1.23355      2.71929      1.13160        -1.088765     -0.789263      0.067503
      7.02031      2.68731      9.08127        -0.050138      0.097644      0.179214
      1.21825      2.69197      6.57324        -0.056193      0.067404     -0.187357
      7.01150      2.69082     14.56647         0.232951      0.306741      0.246706
      1.20851      2.69416     12.03466         0.103602      0.189193     -0.231732
      3.13333      2.71047      3.64367         0.246729      0.307856      0.255539
      5.04848      2.71039      1.09138        -0.287205     -0.055404     -0.151680
      3.13928      2.69181      9.12331         0.407005      0.438186      0.278712
      5.06941      2.70069      6.55494         0.111597      0.195361     -0.227447
      3.13922      2.69648     14.58903         0.451023      0.468119      0.293269
      5.07052      2.69602     12.02950         0.158125      0.234004     -0.233689
      7.01411     20.16026      3.93852         0.112557     -0.149163     -0.233998
      1.24791     20.15791      6.35741         0.186086     -0.205193      0.273622
      7.02641     20.16777      9.32660         0.111920     -0.209871     -0.228167
      1.22319     20.16801     11.83157         0.012846     -0.137097      0.206490
      7.00728     20.15556     14.76657         0.296739     -0.354718     -0.261702
      1.20910     20.15748      0.88782         0.114446     -0.200880      0.231093
      3.13186     20.14235      3.82249         0.394042     -0.392208     -0.290529
      5.03381     20.13683      6.39173         0.284860     -0.331674      0.228280
      3.13574     20.15660      9.26339         0.462425     -0.473969     -0.284503
      5.06236     20.15123     11.85038         0.152271     -0.232996      0.233129
      3.13331     20.15365     14.74959         0.489793     -0.502523     -0.294888
      5.07273     20.15171      0.90433         0.230654     -0.271664      0.255123
      6.37457     27.06892     10.52708         0.038425      0.005770      0.024084
      5.70324     26.11594     11.88391         0.085666      0.027898     -0.217699
      7.47544     26.25705     11.68984        -0.172435     -0.019585     -0.114142
      7.27471     23.44739     11.59317        -0.125034      0.013724     -0.077482
      5.54285     23.82766     11.80679         0.017517     -0.044592     -0.154005
      6.07304     22.88081     10.38544         0.013987     -0.071645     -0.000048
      6.14800     27.19953      7.09393        -0.032586     -0.365151     -0.263443
      6.83610     26.45514      5.59994        -0.450893     -0.160055      0.471076
      5.06870     26.35425      5.92955         0.109659     -0.000871      0.151399
      4.90950     24.04361      5.85857         0.101569     -0.026806      0.140571
      6.64642     23.71374      5.52228        -0.379457      0.183884      0.427997
      5.85146     22.98904      6.97120         0.026802      0.368186     -0.251184
      0.26733     26.19544      8.62435        -0.051086     -0.086953      0.009254
      0.10726     23.65111      8.54696        -0.024735      0.034687      0.007650
      6.48608     24.96274     10.27068        -0.199400     -0.120427      0.524572
      6.24167     25.07437      7.15733        -0.112871     -0.065397      0.002731
      6.51621     26.16024     11.12849         0.050874     -0.361190     -0.079217
      6.34115     23.71275     11.04819         0.157355      0.556086     -0.192891
      6.06408     26.31622      6.41961         0.437096      0.529106     -0.104081
      5.89712     23.91112      6.34690         0.340218     -0.489977     -0.010520
 -----------------------------------------------------------------------------------
    total drift:                               -0.072047      0.130642      0.065442


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -896.3156805493 eV

  energy  without entropy=     -896.3290107814  energy(sigma->0) =     -896.32012396
 
 d Force = 0.2910182E+00[-0.364E-01, 0.618E+00]  d Energy = 0.2730535E+00 0.180E-01
 d Force = 0.2261047E+03[ 0.230E+03, 0.222E+03]  d Ewald  = 0.2259459E+03 0.159E+00


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1710626E+00  (-0.2575786E+01)
 number of electron     595.9999767 magnetization 
 augmentation part       -4.8791685 magnetization 

  free energy =  -0.896486740484E+03  energy without entropy=  -0.896500289818E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.9331653E-01  (-0.9880543E-01)
 number of electron     595.9999769 magnetization 
 augmentation part       -4.8689995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9592
  0.9592

  free energy =  -0.896580057010E+03  energy without entropy=  -0.896593650087E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1094187E-02  (-0.2703590E-02)
 number of electron     595.9999769 magnetization 
 augmentation part       -4.8721423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4296
  1.0095  1.8496

  free energy =  -0.896578962823E+03  energy without entropy=  -0.896592557784E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2266745E-02  (-0.1685845E-02)
 number of electron     595.9999769 magnetization 
 augmentation part       -4.8936299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3950
  2.1423  1.0213  1.0213

  free energy =  -0.896581229568E+03  energy without entropy=  -0.896594821753E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   5)  ---------------------------------------



 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.9688117E-04  (-0.4371240E-03)
 number of electron     595.9999769 magnetization 
 augmentation part       -4.8849029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3402
  2.4110  0.8550  1.0474  1.0474

  free energy =  -0.896581326449E+03  energy without entropy=  -0.896594912947E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1706442E-03  (-0.7937044E-04)
 number of electron     595.9999769 magnetization 
 augmentation part       -4.8805373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3064
  2.4795  0.9380  0.9380  1.0882  1.0882

  free energy =  -0.896581497094E+03  energy without entropy=  -0.896595080182E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4404101E-04  (-0.8861003E-05)
 number of electron     595.9999769 magnetization 
 augmentation part       -4.8817592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3863
  2.6005  1.4093  1.4093  0.8480  1.0255  1.0255

  free energy =  -0.896581541135E+03  energy without entropy=  -0.896595125058E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.6202128E-04  (-0.6410576E-05)
 number of electron     595.9999769 magnetization 
 augmentation part       -4.8819971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3571
  2.6819  1.9726  0.9834  0.9834  1.0490  0.9145  0.9145

  free energy =  -0.896581603156E+03  energy without entropy=  -0.896595188421E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.2068071E-04  (-0.1655615E-05)
 number of electron     595.9999769 magnetization 
 augmentation part       -4.8817309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3692
  2.7131  2.0768  0.8974  0.9804  1.0720  1.0720  1.0709  1.0709

  free energy =  -0.896581623837E+03  energy without entropy=  -0.896595208796E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1755456E-04  (-0.2501229E-05)
 number of electron     595.9999769 magnetization 
 augmentation part       -4.8815057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3138
  2.7040  2.0456  1.0061  1.0061  1.0947  1.0947  0.8673  1.0030  1.0030

  free energy =  -0.896581641391E+03  energy without entropy=  -0.896595226263E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.6945556E-05  (-0.2513762E-06)
 number of electron     595.9999769 magnetization 
 augmentation part       -4.8815057 magnetization 

  free energy =  -0.896581648337E+03  energy without entropy=  -0.896595233252E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.2190       2 -87.2185       3 -87.2150       4 -87.2141       5 -87.3475
       6 -87.3515       7 -87.3366       8 -87.3400       9 -87.1022      10 -87.0984
      11 -87.0818      12 -87.0820      13 -87.2082      14 -87.2098      15 -87.1977
      16 -87.1979      17 -87.2126      18 -87.2125      19 -87.2152      20 -87.2141
      21 -87.3408      22 -87.3420      23 -87.3410      24 -87.3426      25 -87.0846
      26 -87.0778      27 -87.0817      28 -87.0760      29 -87.1925      30 -87.1984
      31 -87.1940      32 -87.1977      33 -87.2118      34 -87.2112      35 -87.2138
      36 -87.2134      37 -87.3352      38 -87.3364      39 -87.3374      40 -87.3413
      41 -87.0784      42 -87.0781      43 -87.0773      44 -87.0814      45 -87.1943
      46 -87.1933      47 -87.1977      48 -87.1976      49 -87.2107      50 -87.2100
      51 -87.2152      52 -87.2149      53 -87.3187      54 -87.3216      55 -87.3277
      56 -87.3318      57 -87.0733      58 -87.0704      59 -87.0832      60 -87.0834
      61 -87.1900      62 -87.1919      63 -87.1988      64 -87.1979      65 -87.2139
      66 -87.2128      67 -87.2133      68 -87.2141      69 -87.3414      70 -87.3345
      71 -87.3440      72 -87.3302      73 -87.0809      74 -87.0744      75 -87.0817
      76 -87.0757      77 -87.1903      78 -87.2002      79 -87.1966      80 -87.1999
      81 -87.2122      82 -87.2130      83 -87.2140      84 -87.2135      85 -87.3317
      86 -87.3371      87 -87.3315      88 -87.3350      89 -87.0772      90 -87.0777
      91 -87.0775      92 -87.0816      93 -87.1974      94 -87.1915      95 -87.2007
      96 -87.1960      97 -87.2967      98 -74.3307      99 -74.3090     100 -74.3104
     101 -74.3084     102 -74.3104     103 -74.3231     104 -74.2907     105 -74.3205
     106 -74.3207     107 -74.2954     108 -74.3240     109 -74.3172     110 -74.3220
     111 -74.3100     112 -74.3083     113 -74.3084     114 -74.3138     115 -74.3221
     116 -74.3030     117 -74.2942     118 -74.3228     119 -74.3175     120 -74.3205
     121 -74.3099     122 -38.4219     123 -38.5508     124 -38.4737     125 -38.4730
     126 -38.4367     127 -38.4691     128 -38.4035     129 -38.4954     130 -38.4154
     131 -38.4304     132 -38.4063     133 -38.4555     134 -38.4797     135 -38.4515
     136 -38.4607     137 -38.4761     138 -38.4286     139 -38.4756     140 -38.4067
     141 -38.3922     142 -38.3946     143 -38.4503     144 -38.4036     145 -38.4447
     146 -35.9487     147 -35.7876     148 -35.6372     149 -35.6759     150 -35.8146
     151 -35.9847     152 -35.8076     153 -35.5572     154 -35.7577     155 -35.7662
     156 -35.5784     157 -35.7835     158 -34.2902     159 -34.3041     160 -67.0003
     161 -67.0315     162 -53.1427     163 -53.1567     164 -53.1354     165 -53.1316
 
 
 
 E-fermi :   2.0319     XC(G=0):  -6.8275     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7119      2.00000
      2     -18.7043      2.00000
      3     -18.6657      2.00000
      4     -18.6546      2.00000
      5     -18.6488      2.00000
      6     -18.6469      2.00000
      7     -18.5740      2.00000
      8     -18.5550      2.00000
      9     -18.5543      2.00000
     10     -18.5529      2.00000
     11     -18.5439      2.00000
     12     -18.5430      2.00000
     13     -18.5385      2.00000
     14     -18.5369      2.00000
     15     -18.5360      2.00000
     16     -18.5338      2.00000
     17     -18.5337      2.00000
     18     -18.5225      2.00000
     19     -18.5080      2.00000
     20     -18.5063      2.00000
     21     -18.5036      2.00000
     22     -18.4925      2.00000
     23     -18.4517      2.00000
     24     -18.4447      2.00000
     25     -16.2608      2.00000
     26     -16.0392      2.00000
     27     -11.3971      2.00000
     28     -11.3051      2.00000
     29      -9.8895      2.00000
     30      -9.7663      2.00000
     31      -9.6107      2.00000
     32      -9.4214      2.00000
     33      -9.4205      2.00000
     34      -9.1666      2.00000
     35      -9.1642      2.00000
     36      -9.1438      2.00000
     37      -9.0344      2.00000
     38      -8.6563      2.00000
     39      -8.6521      2.00000
     40      -8.3874      2.00000
     41      -8.1791      2.00000
     42      -8.1768      2.00000
     43      -8.0347      2.00000
     44      -8.0306      2.00000
     45      -7.9491      2.00000
     46      -7.9441      2.00000
     47      -7.9385      2.00000
     48      -7.9377      2.00000
     49      -7.7678      2.00000
     50      -7.7671      2.00000
     51      -7.7656      2.00000
     52      -7.7646      2.00000
     53      -7.7620      2.00000
     54      -7.7615      2.00000
     55      -7.7474      2.00000
     56      -7.6904      2.00000
     57      -7.6882      2.00000
     58      -7.6353      2.00000
     59      -7.6314      2.00000
     60      -7.6274      2.00000
     61      -7.6256      2.00000
     62      -7.6234      2.00000
     63      -7.6214      2.00000
     64      -7.3750      2.00000
     65      -7.3733      2.00000
     66      -7.2855      2.00000
     67      -7.2838      2.00000
     68      -7.2780      2.00000
     69      -7.2771      2.00000
     70      -7.0426      2.00000
     71      -6.9662      2.00000
     72      -6.9636      2.00000
     73      -6.9175      2.00000
     74      -6.8973      2.00000
     75      -6.8953      2.00000
     76      -6.8873      2.00000
     77      -6.8863      2.00000
     78      -6.7164      2.00000
     79      -6.7152      2.00000
     80      -6.6018      2.00000
     81      -6.5963      2.00000
     82      -6.5645      2.00000
     83      -6.5581      2.00000
     84      -6.3810      2.00000
     85      -6.3678      2.00000
     86      -6.3633      2.00000
     87      -6.2861      2.00000
     88      -6.2855      2.00000
     89      -6.2824      2.00000
     90      -6.2816      2.00000
     91      -5.9778      2.00000
     92      -5.7550      2.00000
     93      -5.5948      2.00000
     94      -5.5488      2.00000
     95      -5.5461      2.00000
     96      -5.5355      2.00000
     97      -5.5309      2.00000
     98      -5.5097      2.00000
     99      -5.5070      2.00000
    100      -5.5064      2.00000
    101      -5.5006      2.00000
    102      -5.4242      2.00000
    103      -5.4210      2.00000
    104      -5.3443      2.00000
    105      -5.1530      2.00000
    106      -5.0688      2.00000
    107      -5.0655      2.00000
    108      -4.9324      2.00000
    109      -4.9084      2.00000
    110      -4.9066      2.00000
    111      -4.9064      2.00000
    112      -4.9026      2.00000
    113      -4.8791      2.00000
    114      -4.7725      2.00000
    115      -4.7696      2.00000
    116      -4.7667      2.00000
    117      -4.7130      2.00000
    118      -4.7125      2.00000
    119      -4.7121      2.00000
    120      -4.7114      2.00000
    121      -4.5496      2.00000
    122      -4.5026      2.00000
    123      -4.4999      2.00000
    124      -4.4983      2.00000
    125      -4.4949      2.00000
    126      -4.4873      2.00000
    127      -4.4849      2.00000
    128      -4.4464      2.00000
    129      -4.4431      2.00000
    130      -4.4411      2.00000
    131      -4.4361      2.00000
    132      -4.3850      2.00000
    133      -4.3793      2.00000
    134      -4.2484      2.00000
    135      -4.2458      2.00000
    136      -4.0442      2.00000
    137      -3.9263      2.00000
    138      -3.9246      2.00000
    139      -3.7889      2.00000
    140      -3.7805      2.00000
    141      -3.6681      2.00000
    142      -3.6671      2.00000
    143      -3.6518      2.00000
    144      -3.6491      2.00000
    145      -3.6272      2.00000
    146      -3.4296      2.00000
    147      -3.3192      2.00000
    148      -3.3163      2.00000
    149      -3.3122      2.00000
    150      -3.0683      2.00000
    151      -3.0584      2.00000
    152      -3.0515      2.00000
    153      -3.0171      2.00000
    154      -2.9575      2.00000
    155      -2.9231      2.00000
    156      -2.7707      2.00000
    157      -2.7397      2.00000
    158      -2.7354      2.00000
    159      -2.6779      2.00000
    160      -2.6375      2.00000
    161      -2.6362      2.00000
    162      -2.6340      2.00000
    163      -2.6300      2.00000
    164      -2.5843      2.00000
    165      -2.5838      2.00000
    166      -2.5804      2.00000
    167      -2.5793      2.00000
    168      -2.5620      2.00000
    169      -2.3636      2.00000
    170      -2.3464      2.00000
    171      -2.3401      2.00000
    172      -2.3230      2.00000
    173      -2.3175      2.00000
    174      -2.2824      2.00000
    175      -2.2508      2.00000
    176      -2.2425      2.00000
    177      -2.2400      2.00000
    178      -2.2287      2.00000
    179      -2.1068      2.00000
    180      -2.0952      2.00000
    181      -2.0918      2.00000
    182      -2.0438      2.00000
    183      -2.0386      2.00000
    184      -1.9767      2.00000
    185      -1.9713      2.00000
    186      -1.9625      2.00000
    187      -1.9579      2.00000
    188      -1.9258      2.00000
    189      -1.9250      2.00000
    190      -1.9144      2.00000
    191      -1.9118      2.00000
    192      -1.9096      2.00000
    193      -1.9020      2.00000
    194      -1.8792      2.00000
    195      -1.8786      2.00000
    196      -1.8523      2.00000
    197      -1.8240      2.00000
    198      -1.8154      2.00000
    199      -1.8146      2.00000
    200      -1.8086      2.00000
    201      -1.7725      2.00000
    202      -1.7149      2.00000
    203      -1.7124      2.00000
    204      -1.4855      2.00000
    205      -1.4783      2.00000
    206      -1.4762      2.00000
    207      -1.4731      2.00000
    208      -1.4710      2.00000
    209      -1.4677      2.00000
    210      -1.4668      2.00000
    211      -1.4617      2.00000
    212      -1.4318      2.00000
    213      -1.4311      2.00000
    214      -1.4297      2.00000
    215      -1.4291      2.00000
    216      -1.3412      2.00000
    217      -1.3362      2.00000
    218      -1.2707      2.00000
    219      -1.2545      2.00000
    220      -1.1496      2.00000
    221      -1.0941      2.00000
    222      -1.0898      2.00000
    223      -0.8716      2.00000
    224      -0.8703      2.00000
    225      -0.8538      2.00000
    226      -0.8532      2.00000
    227      -0.8415      2.00000
    228      -0.7810      2.00000
    229      -0.7242      2.00000
    230      -0.7228      2.00000
    231      -0.7178      2.00000
    232      -0.7168      2.00000
    233      -0.6771      2.00000
    234      -0.6757      2.00000
    235      -0.5830      2.00000
    236      -0.5198      2.00000
    237      -0.5162      2.00000
    238      -0.4801      2.00000
    239      -0.4789      2.00000
    240      -0.4753      2.00000
    241      -0.4745      2.00000
    242      -0.4732      2.00000
    243      -0.4679      2.00000
    244      -0.4212      2.00000
    245      -0.4204      2.00000
    246      -0.3772      2.00000
    247      -0.1890      2.00000
    248      -0.1855      2.00000
    249      -0.0515      2.00000
    250      -0.0112      2.00000
    251      -0.0103      2.00000
    252      -0.0082      2.00000
    253      -0.0071      2.00000
    254       0.0031      2.00000
    255       0.0056      2.00000
    256       0.0118      2.00000
    257       0.0168      2.00000
    258       0.1192      2.00000
    259       0.1230      2.00000
    260       0.1505      2.00000
    261       0.2403      2.00000
    262       0.2422      2.00000
    263       0.2439      2.00000
    264       0.2479      2.00000
    265       0.2483      2.00000
    266       0.2517      2.00000
    267       0.3700      2.00000
    268       0.3743      2.00000
    269       0.5606      2.00000
    270       0.5611      2.00000
    271       0.5631      2.00000
    272       0.5660      2.00000
    273       0.5673      2.00000
    274       0.6519      2.00000
    275       0.6539      2.00000
    276       0.6573      2.00000
    277       0.6639      2.00000
    278       0.7575      2.00000
    279       0.7585      2.00000
    280       0.7979      2.00000
    281       0.8083      2.00000
    282       0.8113      2.00000
    283       0.8154      2.00000
    284       0.9608      2.00000
    285       1.0245      2.00000
    286       1.0260      2.00000
    287       1.0829      2.00000
    288       1.1150      2.00000
    289       1.1164      2.00000
    290       1.1196      2.00000
    291       1.2044      2.00000
    292       1.2121      2.00000
    293       1.2142      2.00000
    294       1.2234      2.00000
    295       1.5162      2.00162
    296       1.5592      2.00417
    297       1.8216      2.05938
    298       1.8875      1.93488
    299       2.6784     -0.00005
    300       2.8579     -0.00000
    301       2.8601     -0.00000
    302       2.9037     -0.00000
    303       2.9082     -0.00000
    304       2.9174     -0.00000
    305       2.9878     -0.00000
    306       2.9886     -0.00000
    307       3.0608     -0.00000
    308       3.2570     -0.00000
    309       3.2599     -0.00000
    310       3.4001     -0.00000
    311       3.5370     -0.00000
    312       3.5408     -0.00000
    313       3.5585     -0.00000
    314       3.5855     -0.00000
    315       3.5870     -0.00000
    316       3.7649     -0.00000
    317       3.7694     -0.00000
    318       3.7713     -0.00000
    319       3.7724     -0.00000
    320       3.8252     -0.00000
    321       3.8263     -0.00000
    322       3.8278     -0.00000
    323       3.8295     -0.00000
    324       3.8337     -0.00000
    325       3.8354     -0.00000
    326       3.8768     -0.00000
    327       3.8780     -0.00000
    328       3.9128     -0.00000
    329       3.9557     -0.00000
    330       3.9588     -0.00000
    331       3.9590     -0.00000
    332       3.9596     -0.00000
    333       4.0199     -0.00000
    334       4.0252     -0.00000
    335       4.1389     -0.00000
    336       4.1409     -0.00000
    337       4.1856     -0.00000
    338       4.1864     -0.00000
    339       4.1896     -0.00000
    340       4.1980     -0.00000
    341       4.2200     -0.00000
    342       4.2549     -0.00000
    343       4.2586     -0.00000
    344       4.4458     -0.00000
    345       4.4600     -0.00000
    346       4.4643     -0.00000
    347       4.5023     -0.00000
    348       4.5379     -0.00000
    349       4.5502     -0.00000
    350       4.5532     -0.00000
    351       4.5560     -0.00000
    352       4.5590     -0.00000
    353       4.6439     -0.00000
    354       4.6485     -0.00000
    355       4.7728     -0.00000
    356       4.7943     -0.00000
    357       4.8186     -0.00000
    358       4.8289     -0.00000
    359       4.8365     -0.00000
    360       4.8514     -0.00000
    361       4.8519     -0.00000
    362       4.8554     -0.00000
    363       4.8577     -0.00000
    364       4.9736     -0.00000
    365       4.9971     -0.00000
    366       5.0587     -0.00000
    367       5.0596     -0.00000
    368       5.1277     -0.00000
    369       5.1597     -0.00000
    370       5.2563     -0.00000
    371       5.2793     -0.00000
    372       5.2843     -0.00000
    373       5.3445     -0.00000
    374       5.3473     -0.00000
    375       5.3622     -0.00000
    376       5.4306     -0.00000
    377       5.4345     -0.00000
    378       5.4555     -0.00000
    379       5.4755     -0.00000
    380       5.5011     -0.00000
    381       5.5065     -0.00000
    382       5.5156     -0.00000
    383       5.5203     -0.00000
    384       5.5414     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.6652      2.00000
      2     -18.6591      2.00000
      3     -18.6509      2.00000
      4     -18.6419      2.00000
      5     -18.6305      2.00000
      6     -18.6241      2.00000
      7     -18.6173      2.00000
      8     -18.6140      2.00000
      9     -18.6116      2.00000
     10     -18.6052      2.00000
     11     -18.6026      2.00000
     12     -18.5964      2.00000
     13     -18.5228      2.00000
     14     -18.5199      2.00000
     15     -18.5146      2.00000
     16     -18.5092      2.00000
     17     -18.5044      2.00000
     18     -18.5043      2.00000
     19     -18.5033      2.00000
     20     -18.4930      2.00000
     21     -18.4787      2.00000
     22     -18.4737      2.00000
     23     -18.4632      2.00000
     24     -18.4548      2.00000
     25     -16.2607      2.00000
     26     -16.0392      2.00000
     27     -11.3970      2.00000
     28     -11.3051      2.00000
     29      -9.7663      2.00000
     30      -9.3679      2.00000
     31      -9.3632      2.00000
     32      -9.1439      2.00000
     33      -9.1037      2.00000
     34      -9.0960      2.00000
     35      -8.9276      2.00000
     36      -8.9267      2.00000
     37      -8.9235      2.00000
     38      -8.9214      2.00000
     39      -8.6903      2.00000
     40      -8.6895      2.00000
     41      -8.6850      2.00000
     42      -8.6803      2.00000
     43      -8.5545      2.00000
     44      -8.5461      2.00000
     45      -8.2187      2.00000
     46      -8.2130      2.00000
     47      -8.2088      2.00000
     48      -8.2057      2.00000
     49      -7.9593      2.00000
     50      -7.9534      2.00000
     51      -7.8190      2.00000
     52      -7.8156      2.00000
     53      -7.8115      2.00000
     54      -7.8086      2.00000
     55      -7.6444      2.00000
     56      -7.6409      2.00000
     57      -7.6399      2.00000
     58      -7.6364      2.00000
     59      -7.6100      2.00000
     60      -7.6056      2.00000
     61      -7.6016      2.00000
     62      -7.5964      2.00000
     63      -7.3579      2.00000
     64      -7.3519      2.00000
     65      -7.2604      2.00000
     66      -7.2578      2.00000
     67      -7.2563      2.00000
     68      -7.2544      2.00000
     69      -7.2402      2.00000
     70      -7.2381      2.00000
     71      -7.2348      2.00000
     72      -7.2307      2.00000
     73      -6.9175      2.00000
     74      -6.8767      2.00000
     75      -6.8720      2.00000
     76      -6.8648      2.00000
     77      -6.8615      2.00000
     78      -6.6599      2.00000
     79      -6.6503      2.00000
     80      -6.6466      2.00000
     81      -6.6385      2.00000
     82      -6.6339      2.00000
     83      -6.6224      2.00000
     84      -6.5822      2.00000
     85      -6.5761      2.00000
     86      -6.5679      2.00000
     87      -6.5516      2.00000
     88      -6.1523      2.00000
     89      -6.1478      2.00000
     90      -5.9167      2.00000
     91      -5.9085      2.00000
     92      -5.7396      2.00000
     93      -5.7300      2.00000
     94      -5.5944      2.00000
     95      -5.4956      2.00000
     96      -5.4928      2.00000
     97      -5.4875      2.00000
     98      -5.4836      2.00000
     99      -5.4276      2.00000
    100      -5.4260      2.00000
    101      -5.3709      2.00000
    102      -5.3680      2.00000
    103      -5.3590      2.00000
    104      -5.3553      2.00000
    105      -5.1529      2.00000
    106      -4.9707      2.00000
    107      -4.9681      2.00000
    108      -4.9352      2.00000
    109      -4.9315      2.00000
    110      -4.9257      2.00000
    111      -4.9009      2.00000
    112      -4.8949      2.00000
    113      -4.8790      2.00000
    114      -4.7698      2.00000
    115      -4.5050      2.00000
    116      -4.5049      2.00000
    117      -4.5030      2.00000
    118      -4.5008      2.00000
    119      -4.4366      2.00000
    120      -4.4310      2.00000
    121      -4.4156      2.00000
    122      -4.4100      2.00000
    123      -4.1665      2.00000
    124      -4.1657      2.00000
    125      -4.1627      2.00000
    126      -4.1608      2.00000
    127      -4.0948      2.00000
    128      -4.0888      2.00000
    129      -4.0851      2.00000
    130      -4.0828      2.00000
    131      -4.0794      2.00000
    132      -4.0728      2.00000
    133      -4.0424      2.00000
    134      -3.7566      2.00000
    135      -3.7473      2.00000
    136      -3.7383      2.00000
    137      -3.7339      2.00000
    138      -3.5080      2.00000
    139      -3.5053      2.00000
    140      -3.4806      2.00000
    141      -3.4676      2.00000
    142      -3.4636      2.00000
    143      -3.4629      2.00000
    144      -3.4302      2.00000
    145      -3.3201      2.00000
    146      -3.1020      2.00000
    147      -3.0963      2.00000
    148      -3.0937      2.00000
    149      -3.0907      2.00000
    150      -3.0823      2.00000
    151      -3.0780      2.00000
    152      -2.9223      2.00000
    153      -2.7694      2.00000
    154      -2.7480      2.00000
    155      -2.7313      2.00000
    156      -2.7015      2.00000
    157      -2.6867      2.00000
    158      -2.6829      2.00000
    159      -2.6812      2.00000
    160      -2.6759      2.00000
    161      -2.6719      2.00000
    162      -2.5740      2.00000
    163      -2.5731      2.00000
    164      -2.5710      2.00000
    165      -2.5698      2.00000
    166      -2.5627      2.00000
    167      -2.5528      2.00000
    168      -2.5493      2.00000
    169      -2.5433      2.00000
    170      -2.5375      2.00000
    171      -2.3623      2.00000
    172      -2.3305      2.00000
    173      -2.3260      2.00000
    174      -2.2522      2.00000
    175      -2.2405      2.00000
    176      -2.2371      2.00000
    177      -2.2357      2.00000
    178      -2.2226      2.00000
    179      -2.2067      2.00000
    180      -2.1474      2.00000
    181      -2.1396      2.00000
    182      -2.1320      2.00000
    183      -2.1250      2.00000
    184      -2.1193      2.00000
    185      -2.1153      2.00000
    186      -2.1014      2.00000
    187      -2.0944      2.00000
    188      -1.9836      2.00000
    189      -1.9729      2.00000
    190      -1.9308      2.00000
    191      -1.9232      2.00000
    192      -1.9157      2.00000
    193      -1.9138      2.00000
    194      -1.7724      2.00000
    195      -1.7600      2.00000
    196      -1.7448      2.00000
    197      -1.7322      2.00000
    198      -1.7222      2.00000
    199      -1.7070      2.00000
    200      -1.7017      2.00000
    201      -1.7008      2.00000
    202      -1.6976      2.00000
    203      -1.6639      2.00000
    204      -1.6448      2.00000
    205      -1.6388      2.00000
    206      -1.6231      2.00000
    207      -1.6113      2.00000
    208      -1.6080      2.00000
    209      -1.5964      2.00000
    210      -1.5915      2.00000
    211      -1.5701      2.00000
    212      -1.5474      2.00000
    213      -1.5387      2.00000
    214      -1.5345      2.00000
    215      -1.5049      2.00000
    216      -1.5004      2.00000
    217      -1.4691      2.00000
    218      -1.4652      2.00000
    219      -1.4441      2.00000
    220      -1.4417      2.00000
    221      -1.4368      2.00000
    222      -1.4363      2.00000
    223      -1.2800      2.00000
    224      -1.2759      2.00000
    225      -1.2507      2.00000
    226      -1.2447      2.00000
    227      -1.2014      2.00000
    228      -1.1959      2.00000
    229      -1.1955      2.00000
    230      -1.1949      2.00000
    231      -1.0096      2.00000
    232      -1.0088      2.00000
    233      -1.0080      2.00000
    234      -1.0065      2.00000
    235      -0.9471      2.00000
    236      -0.9396      2.00000
    237      -0.7549      2.00000
    238      -0.7515      2.00000
    239      -0.6913      2.00000
    240      -0.6883      2.00000
    241      -0.6773      2.00000
    242      -0.6760      2.00000
    243      -0.5958      2.00000
    244      -0.5943      2.00000
    245      -0.5851      2.00000
    246      -0.5846      2.00000
    247      -0.5621      2.00000
    248      -0.5546      2.00000
    249      -0.5365      2.00000
    250      -0.5304      2.00000
    251      -0.4632      2.00000
    252      -0.4511      2.00000
    253      -0.1975      2.00000
    254      -0.1970      2.00000
    255      -0.1941      2.00000
    256      -0.1936      2.00000
    257      -0.1100      2.00000
    258      -0.1083      2.00000
    259      -0.1023      2.00000
    260      -0.1008      2.00000
    261      -0.0578      2.00000
    262      -0.0367      2.00000
    263      -0.0127      2.00000
    264      -0.0093      2.00000
    265      -0.0017      2.00000
    266      -0.0007      2.00000
    267       0.1040      2.00000
    268       0.1092      2.00000
    269       0.2301      2.00000
    270       0.2354      2.00000
    271       0.2459      2.00000
    272       0.2497      2.00000
    273       0.3583      2.00000
    274       0.3706      2.00000
    275       0.3816      2.00000
    276       0.3906      2.00000
    277       0.4192      2.00000
    278       0.4387      2.00000
    279       0.4688      2.00000
    280       0.4749      2.00000
    281       0.4871      2.00000
    282       0.4919      2.00000
    283       0.7009      2.00000
    284       0.7055      2.00000
    285       0.7210      2.00000
    286       0.7244      2.00000
    287       0.8073      2.00000
    288       0.9606      2.00000
    289       1.0276      2.00000
    290       1.0292      2.00000
    291       1.0341      2.00000
    292       1.0354      2.00000
    293       1.0547      2.00000
    294       1.0616      2.00000
    295       1.0680      2.00000
    296       1.0699      2.00000
    297       1.0805      2.00000
    298       1.0827      2.00000
    299       2.9563     -0.00000
    300       2.9639     -0.00000
    301       3.1970     -0.00000
    302       3.1976     -0.00000
    303       3.6017     -0.00000
    304       3.6138     -0.00000
    305       3.6546     -0.00000
    306       3.6622     -0.00000
    307       3.6947     -0.00000
    308       3.6989     -0.00000
    309       3.7029     -0.00000
    310       3.7042     -0.00000
    311       3.8525     -0.00000
    312       3.8530     -0.00000
    313       3.8543     -0.00000
    314       3.8579     -0.00000
    315       4.1078     -0.00000
    316       4.1197     -0.00000
    317       4.1227     -0.00000
    318       4.1254     -0.00000
    319       4.1319     -0.00000
    320       4.1346     -0.00000
    321       4.1376     -0.00000
    322       4.1437     -0.00000
    323       4.1567     -0.00000
    324       4.1607     -0.00000
    325       4.3200     -0.00000
    326       4.3246     -0.00000
    327       4.3302     -0.00000
    328       4.3336     -0.00000
    329       4.5562     -0.00000
    330       4.5573     -0.00000
    331       4.5641     -0.00000
    332       4.5689     -0.00000
    333       4.6361     -0.00000
    334       4.6373     -0.00000
    335       4.6511     -0.00000
    336       4.6533     -0.00000
    337       4.7716     -0.00000
    338       4.7942     -0.00000
    339       4.8264     -0.00000
    340       4.8369     -0.00000
    341       4.9351     -0.00000
    342       4.9381     -0.00000
    343       4.9436     -0.00000
    344       4.9470     -0.00000
    345       4.9808     -0.00000
    346       4.9845     -0.00000
    347       4.9930     -0.00000
    348       4.9951     -0.00000
    349       5.1063     -0.00000
    350       5.1097     -0.00000
    351       5.1946     -0.00000
    352       5.2431     -0.00000
    353       5.2458     -0.00000
    354       5.2504     -0.00000
    355       5.2518     -0.00000
    356       5.2607     -0.00000
    357       5.2634     -0.00000
    358       5.2655     -0.00000
    359       5.2681     -0.00000
    360       5.3669     -0.00000
    361       5.4508     -0.00000
    362       5.4609     -0.00000
    363       5.4669     -0.00000
    364       5.4690     -0.00000
    365       5.4717     -0.00000
    366       5.4729     -0.00000
    367       5.4895     -0.00000
    368       5.5050     -0.00000
    369       5.5102     -0.00000
    370       5.5214     -0.00000
    371       5.5399     -0.00000
    372       5.5578     -0.00000
    373       5.5624     -0.00000
    374       5.5785     -0.00000
    375       5.5867     -0.00000
    376       5.6054     -0.00000
    377       5.6947     -0.00000
    378       5.7128     -0.00000
    379       5.7229     -0.00000
    380       5.7278     -0.00000
    381       5.7392     -0.00000
    382       5.7405     -0.00000
    383       5.7502     -0.00000
    384       5.7644     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.881  26.344  -0.000   0.000   0.000  -0.000   0.001   0.000
 26.344  36.764  -0.000   0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.000   4.248   0.000  -0.000   7.919   0.000  -0.000
  0.000   0.000   0.000   4.248  -0.000   0.000   7.919  -0.000
  0.000   0.000  -0.000  -0.000   4.248  -0.000  -0.000   7.919
 -0.000  -0.000   7.919   0.000  -0.000  14.774   0.000  -0.000
  0.001   0.001   0.000   7.919  -0.000   0.000  14.774  -0.000
  0.000   0.000  -0.000  -0.000   7.919  -0.000  -0.000  14.773
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.000   0.000  -0.000  -0.001   0.001  -0.000
 -2.060   0.880   0.001  -0.005   0.001   0.000   0.000  -0.000
  0.000   0.001   2.901  -0.003  -0.000  -0.649   0.001  -0.000
  0.000  -0.005  -0.003   2.894   0.001   0.001  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.935  -0.000  -0.000  -0.654
 -0.001   0.000  -0.649   0.001  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.001  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22542.33933-31298.87329 22045.70859    62.62016   -25.74921   112.36721
  Hartree 29705.75160-23884.96941 29475.45374    40.01018   -25.50494    75.77702
  E(xc)   -2178.72310 -2175.22875 -2181.36216     0.07774     0.07230     0.11499
  Local  -59660.66864 47946.68868-59174.73098   -99.90484    53.15011  -184.45158
  n-local  2987.74274  3028.63244  2976.02316     0.73434    -0.54766     0.94731
  augment  -402.06262  -405.53784  -378.34625    -0.10334    -0.12681    -0.13914
  Kinetic  6743.06815  6524.07010  6975.92596    -3.25381    -2.65116    -4.76287
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -0.2015383     -2.8670552      1.0230708      0.1804296     -1.3573765     -0.1470434
  in kB       -0.0893956     -1.2717293      0.4537998      0.0800325     -0.6020866     -0.0652235
  external PRESSURE =      -0.3024417 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.426E-01 0.273E+02 0.155E+01   -.289E-01 -.273E+02 -.167E+01   -.315E-01 -.451E-01 0.119E+00   -.942E-06 -.161E-04 -.801E-05
   0.301E-01 -.163E+02 0.162E+01   -.148E-01 0.162E+02 -.150E+01   -.323E-01 0.489E-01 -.118E+00   -.273E-06 -.911E-04 0.333E-05
   0.626E-01 0.272E+02 0.152E+01   -.438E-01 -.271E+02 -.139E+01   -.351E-01 -.519E-01 -.132E+00   0.203E-05 -.383E-04 -.695E-04
   0.452E-01 -.166E+02 0.721E+00   -.255E-01 0.166E+02 -.860E+00   -.357E-01 0.548E-01 0.131E+00   0.169E-05 -.379E-04 0.430E-04
   0.268E+01 -.126E+03 -.103E+00   -.322E+01 0.126E+03 0.283E+01   0.688E+00 0.101E+01 -.263E+01   -.334E-04 0.190E-03 -.295E-04
   0.370E+01 0.141E+03 0.192E+02   -.426E+01 -.140E+03 -.220E+02   0.696E+00 -.964E+00 0.272E+01   -.138E-03 0.126E-02 -.961E-03
   0.503E+01 -.125E+03 0.292E+02   -.544E+01 0.124E+03 -.319E+02   0.664E+00 0.144E+01 0.272E+01   -.941E-04 -.249E-03 -.639E-04
   0.407E+01 0.147E+03 -.125E+02   -.454E+01 -.146E+03 0.153E+02   0.708E+00 -.145E+01 -.280E+01   0.192E-04 -.389E-03 -.872E-03
   0.643E+00 0.122E+03 -.109E+01   -.625E+00 -.123E+03 0.218E+00   0.645E-02 0.433E+00 0.109E+01   -.174E-04 0.407E-04 -.327E-05
   0.352E+00 -.114E+03 0.105E+02   -.341E+00 0.115E+03 -.961E+01   0.204E-01 -.478E+00 -.110E+01   -.115E-05 0.306E-03 -.215E-04
   0.360E+00 0.120E+03 0.849E+01   -.371E+00 -.121E+03 -.749E+01   0.733E-01 0.263E+00 -.131E+01   0.384E-05 -.508E-04 0.185E-03
   0.888E-01 -.116E+03 -.236E+01   -.116E+00 0.117E+03 0.134E+01   0.119E+00 -.363E+00 0.128E+01   -.111E-04 0.262E-03 -.166E-03
   -.359E+00 -.597E+02 0.240E+01   0.343E+00 0.598E+02 -.257E+01   -.208E-01 -.307E+00 0.372E+00   0.212E-05 -.225E-04 0.325E-04
   -.334E+00 0.720E+02 0.265E+01   0.315E+00 -.721E+02 -.250E+01   -.206E-01 0.292E+00 -.345E+00   0.396E-05 0.184E-04 -.926E-05
   -.345E+00 -.575E+02 0.484E+01   0.337E+00 0.577E+02 -.457E+01   -.246E-01 -.532E+00 -.542E+00   0.454E-06 0.407E-04 -.205E-05
   -.313E+00 0.717E+02 -.848E+00   0.294E+00 -.719E+02 0.572E+00   -.176E-01 0.546E+00 0.554E+00   -.140E-04 -.491E-04 0.507E-04
   0.120E-01 0.272E+02 -.701E+00   -.104E-02 -.271E+02 0.553E+00   -.302E-01 -.459E-01 0.136E+00   0.143E-05 -.943E-04 -.911E-04
   0.267E-01 -.143E+02 0.297E+00   -.125E-01 0.142E+02 -.149E+00   -.316E-01 0.441E-01 -.133E+00   0.179E-06 0.444E-04 -.705E-04
   0.252E-02 0.272E+02 -.123E+01   0.909E-02 -.272E+02 0.136E+01   -.297E-01 -.587E-01 -.124E+00   0.236E-05 -.867E-04 -.456E-04
   0.127E-01 -.145E+02 0.114E+01   0.912E-03 0.145E+02 -.128E+01   -.319E-01 0.517E-01 0.130E+00   0.418E-05 -.316E-04 -.710E-04
   0.256E+01 -.115E+03 -.231E+02   -.306E+01 0.114E+03 0.258E+02   0.648E+00 0.108E+01 -.268E+01   -.712E-04 -.103E-02 0.151E-03
   0.324E+01 0.131E+03 0.172E+02   -.380E+01 -.130E+03 -.200E+02   0.700E+00 -.120E+01 0.268E+01   -.904E-05 0.609E-03 0.295E-03
   0.352E+01 -.123E+03 0.715E+01   -.403E+01 0.122E+03 -.985E+01   0.665E+00 0.124E+01 0.274E+01   -.470E-04 -.114E-02 0.659E-04
   0.388E+01 0.135E+03 -.131E+02   -.439E+01 -.134E+03 0.158E+02   0.656E+00 -.131E+01 -.270E+01   0.126E-06 0.715E-03 0.295E-03
   0.233E+00 0.118E+03 -.666E+01   -.239E+00 -.119E+03 0.568E+01   0.332E-01 0.332E+00 0.124E+01   0.582E-05 -.422E-03 0.708E-04
   0.198E+00 -.104E+03 0.589E+01   -.215E+00 0.104E+03 -.488E+01   0.121E-01 -.213E+00 -.132E+01   -.728E-05 0.340E-03 0.197E-03
   0.192E+00 0.120E+03 0.180E+01   -.201E+00 -.120E+03 -.807E+00   0.487E-01 0.293E+00 -.129E+01   -.489E-05 -.521E-03 0.793E-04
   0.151E+00 -.105E+03 -.155E+01   -.156E+00 0.105E+03 0.513E+00   0.442E-01 -.418E+00 0.141E+01   -.856E-05 0.325E-03 0.106E-03
   -.391E+00 -.559E+02 -.311E+01   0.384E+00 0.561E+02 0.282E+01   -.229E-01 -.585E+00 0.576E+00   0.121E-05 0.328E-03 0.104E-03
   -.382E+00 0.694E+02 0.173E+01   0.373E+00 -.695E+02 -.148E+01   -.236E-01 0.459E+00 -.481E+00   -.444E-06 -.217E-03 -.660E-04
   -.462E+00 -.571E+02 -.128E+01   0.449E+00 0.573E+02 0.155E+01   -.183E-01 -.548E+00 -.529E+00   0.664E-05 0.391E-03 0.203E-05
   -.433E+00 0.693E+02 -.402E+00   0.401E+00 -.695E+02 0.127E+00   -.123E-01 0.579E+00 0.563E+00   0.746E-05 -.112E-03 0.325E-04
   0.331E-01 0.273E+02 -.101E+01   -.186E-01 -.272E+02 0.857E+00   -.327E-01 -.473E-01 0.149E+00   0.179E-05 -.251E-04 0.108E-03
   0.953E-02 -.159E+02 -.175E+01   0.448E-02 0.159E+02 0.190E+01   -.318E-01 0.434E-01 -.141E+00   0.232E-05 0.150E-03 0.599E-04
   0.315E-01 0.272E+02 -.138E+00   -.190E-01 -.272E+02 0.274E+00   -.313E-01 -.398E-01 -.134E+00   -.119E-05 -.399E-05 0.111E-03
   -.752E-02 -.154E+02 -.201E+01   0.178E-01 0.153E+02 0.187E+01   -.283E-01 0.440E-01 0.139E+00   0.190E-05 0.178E-03 0.287E-04
   0.389E+01 -.139E+03 -.254E+02   -.441E+01 0.138E+03 0.281E+02   0.665E+00 0.112E+01 -.262E+01   -.804E-07 -.720E-03 -.154E-03
   0.401E+01 0.142E+03 0.967E+01   -.455E+01 -.142E+03 -.124E+02   0.675E+00 -.104E+01 0.267E+01   0.241E-04 0.225E-03 0.145E-03
   0.424E+01 -.142E+03 0.153E+02   -.472E+01 0.141E+03 -.179E+02   0.629E+00 0.119E+01 0.265E+01   -.686E-04 -.601E-03 -.178E-04
   0.424E+01 0.140E+03 -.245E+02   -.473E+01 -.139E+03 0.273E+02   0.638E+00 -.119E+01 -.271E+01   -.741E-04 0.577E-03 0.147E-03
   0.574E+00 0.125E+03 -.712E+01   -.571E+00 -.125E+03 0.613E+01   0.462E-01 0.247E+00 0.127E+01   0.241E-04 -.589E-03 -.121E-03
   0.220E+00 -.112E+03 -.105E+01   -.228E+00 0.113E+03 0.209E+01   0.311E-01 -.339E+00 -.132E+01   -.103E-05 0.362E-03 -.990E-04
   0.476E+00 0.125E+03 0.513E+01   -.470E+00 -.125E+03 -.411E+01   0.362E-01 0.319E+00 -.137E+01   -.377E-04 -.516E-03 -.104E-03
   0.122E-01 -.110E+03 -.116E+02   -.370E-01 0.110E+03 0.106E+02   0.572E-01 -.291E+00 0.130E+01   -.220E-05 0.383E-03 -.711E-04
   -.394E+00 -.614E+02 -.373E+01   0.383E+00 0.616E+02 0.346E+01   -.208E-01 -.515E+00 0.535E+00   0.520E-06 0.241E-03 -.190E-04
   -.435E+00 0.713E+02 -.326E+00   0.406E+00 -.715E+02 0.601E+00   -.122E-01 0.541E+00 -.540E+00   0.557E-05 -.321E-03 -.263E-04
   -.445E+00 -.620E+02 0.108E+01   0.419E+00 0.622E+02 -.822E+00   -.177E-01 -.500E+00 -.526E+00   0.303E-05 0.127E-03 -.103E-03
   -.400E+00 0.705E+02 -.361E+01   0.386E+00 -.707E+02 0.335E+01   -.198E-01 0.524E+00 0.540E+00   -.480E-05 -.369E-03 0.113E-04
   -.421E-01 0.272E+02 0.148E+01   0.555E-01 -.271E+02 -.165E+01   -.320E-01 -.317E-01 0.146E+00   0.115E-06 -.919E-05 -.776E-05
   -.269E-01 -.162E+02 0.169E+01   0.400E-01 0.161E+02 -.152E+01   -.311E-01 0.413E-01 -.146E+00   0.414E-06 -.890E-04 0.538E-05
   -.598E-01 0.273E+02 0.154E+01   0.701E-01 -.272E+02 -.140E+01   -.293E-01 -.553E-01 -.136E+00   -.194E-05 -.413E-04 -.663E-04
   -.418E-01 -.166E+02 0.717E+00   0.501E-01 0.166E+02 -.856E+00   -.276E-01 0.581E-01 0.131E+00   -.165E-05 -.387E-04 0.423E-04
   0.556E+01 -.129E+03 -.358E+01   -.603E+01 0.128E+03 0.616E+01   0.639E+00 0.108E+01 -.262E+01   -.316E-04 -.148E-03 0.679E-04
   0.498E+01 0.143E+03 0.228E+02   -.539E+01 -.142E+03 -.254E+02   0.533E+00 -.113E+01 0.271E+01   -.943E-04 0.443E-03 -.480E-03
   0.453E+01 -.120E+03 0.277E+02   -.507E+01 0.119E+03 -.304E+02   0.553E+00 0.126E+01 0.274E+01   0.907E-04 0.208E-03 0.166E-03
   0.379E+01 0.144E+03 -.116E+02   -.435E+01 -.144E+03 0.144E+02   0.620E+00 -.113E+01 -.282E+01   0.146E-03 -.633E-03 -.922E-03
   0.177E+00 0.122E+03 -.195E+01   -.188E+00 -.122E+03 0.842E+00   0.664E-01 0.250E+00 0.145E+01   -.512E-05 -.182E-04 0.224E-04
   0.342E+00 -.114E+03 0.111E+02   -.349E+00 0.114E+03 -.100E+02   0.494E-01 -.270E+00 -.145E+01   -.913E-05 0.255E-03 -.167E-04
   0.404E+00 0.121E+03 0.876E+01   -.389E+00 -.121E+03 -.772E+01   -.158E-01 0.340E+00 -.133E+01   0.195E-05 -.442E-04 0.177E-03
   0.544E+00 -.116E+03 -.237E+01   -.536E+00 0.117E+03 0.133E+01   -.230E-01 -.418E+00 0.129E+01   0.840E-05 0.255E-03 -.170E-03
   -.512E+00 -.590E+02 0.174E+01   0.496E+00 0.592E+02 -.206E+01   -.156E-01 -.599E+00 0.597E+00   -.263E-05 -.223E-04 0.249E-04
   -.592E+00 0.711E+02 0.345E+01   0.571E+00 -.713E+02 -.313E+01   -.122E-01 0.618E+00 -.604E+00   -.632E-05 0.465E-04 -.615E-05
   -.500E+00 -.578E+02 0.462E+01   0.479E+00 0.579E+02 -.437E+01   -.148E-01 -.448E+00 -.486E+00   -.336E-06 0.362E-04 0.634E-05
   -.587E+00 0.719E+02 -.634E+00   0.573E+00 -.721E+02 0.375E+00   -.179E-01 0.500E+00 0.510E+00   0.163E-04 -.259E-04 0.495E-04
   -.919E-02 0.272E+02 -.704E+00   0.266E-01 -.271E+02 0.562E+00   -.349E-01 -.535E-01 0.129E+00   -.137E-05 -.956E-04 -.975E-04
   -.243E-01 -.143E+02 0.291E+00   0.382E-01 0.142E+02 -.142E+00   -.316E-01 0.454E-01 -.135E+00   -.580E-07 0.474E-04 -.661E-04
   0.256E-02 0.272E+02 -.122E+01   0.149E-01 -.272E+02 0.136E+01   -.359E-01 -.521E-01 -.131E+00   -.249E-05 -.873E-04 -.449E-04
   -.816E-02 -.146E+02 0.114E+01   0.228E-01 0.145E+02 -.128E+01   -.318E-01 0.526E-01 0.132E+00   -.440E-05 -.314E-04 -.732E-04
   0.671E+01 -.118E+03 -.229E+02   -.720E+01 0.117E+03 0.256E+02   0.643E+00 0.110E+01 -.274E+01   -.281E-04 -.129E-02 0.248E-03
   0.592E+01 0.132E+03 0.178E+02   -.637E+01 -.131E+03 -.205E+02   0.587E+00 -.108E+01 0.264E+01   -.101E-03 0.112E-02 0.135E-04
   0.535E+01 -.119E+03 0.532E+01   -.587E+01 0.118E+03 -.802E+01   0.631E+00 0.119E+01 0.272E+01   0.851E-05 -.985E-03 0.109E-03
   0.510E+01 0.132E+03 -.111E+02   -.561E+01 -.131E+03 0.139E+02   0.614E+00 -.119E+01 -.274E+01   -.230E-04 0.577E-03 0.172E-03
   0.384E+00 0.119E+03 -.665E+01   -.397E+00 -.119E+03 0.564E+01   0.467E-01 0.297E+00 0.130E+01   -.166E-04 -.387E-03 0.436E-04
   0.365E+00 -.104E+03 0.569E+01   -.375E+00 0.105E+03 -.466E+01   0.705E-01 -.155E+00 -.138E+01   -.395E-05 0.312E-03 0.221E-03
   0.506E+00 0.120E+03 0.179E+01   -.497E+00 -.120E+03 -.781E+00   0.172E-01 0.323E+00 -.129E+01   0.573E-05 -.508E-03 0.736E-04
   0.598E+00 -.105E+03 -.154E+01   -.579E+00 0.105E+03 0.478E+00   0.127E-01 -.438E+00 0.138E+01   0.655E-05 0.338E-03 0.118E-03
   -.487E+00 -.559E+02 -.319E+01   0.462E+00 0.561E+02 0.289E+01   -.814E-02 -.646E+00 0.609E+00   -.292E-05 0.336E-03 0.933E-04
   -.474E+00 0.692E+02 0.179E+01   0.461E+00 -.694E+02 -.151E+01   -.204E-01 0.518E+00 -.533E+00   0.627E-06 -.228E-03 -.614E-04
   -.405E+00 -.571E+02 -.129E+01   0.384E+00 0.573E+02 0.156E+01   -.147E-01 -.510E+00 -.518E+00   -.522E-05 0.395E-03 0.635E-05
   -.516E+00 0.696E+02 -.115E+00   0.500E+00 -.697E+02 -.138E+00   -.108E-01 0.489E+00 0.501E+00   -.606E-05 -.114E-03 0.240E-04
   -.321E-01 0.272E+02 -.999E+00   0.469E-01 -.272E+02 0.848E+00   -.319E-01 -.445E-01 0.148E+00   -.127E-05 -.178E-04 0.107E-03
   -.766E-02 -.160E+02 -.175E+01   0.213E-01 0.159E+02 0.189E+01   -.312E-01 0.556E-01 -.134E+00   -.217E-05 0.154E-03 0.624E-04
   -.289E-01 0.273E+02 -.141E+00   0.436E-01 -.273E+02 0.276E+00   -.328E-01 -.444E-01 -.134E+00   0.128E-05 -.357E-05 0.115E-03
   0.124E-01 -.154E+02 -.201E+01   0.625E-02 0.153E+02 0.187E+01   -.354E-01 0.491E-01 0.138E+00   -.196E-05 0.179E-03 0.272E-04
   0.499E+01 -.139E+03 -.255E+02   -.549E+01 0.138E+03 0.281E+02   0.637E+00 0.107E+01 -.263E+01   -.586E-04 -.109E-02 0.279E-05
   0.504E+01 0.143E+03 0.991E+01   -.551E+01 -.142E+03 -.126E+02   0.618E+00 -.101E+01 0.267E+01   -.118E-03 0.619E-03 -.321E-04
   0.494E+01 -.141E+03 0.146E+02   -.544E+01 0.140E+03 -.172E+02   0.620E+00 0.111E+01 0.262E+01   0.110E-04 -.635E-03 -.194E-05
   0.494E+01 0.139E+03 -.243E+02   -.542E+01 -.138E+03 0.271E+02   0.608E+00 -.114E+01 -.272E+01   0.525E-04 0.426E-03 0.106E-04
   0.101E+00 0.125E+03 -.720E+01   -.124E+00 -.125E+03 0.618E+01   0.718E-01 0.147E+00 0.135E+01   -.384E-04 -.550E-03 -.152E-03
   0.406E+00 -.113E+03 -.915E+00   -.407E+00 0.113E+03 0.197E+01   0.473E-01 -.305E+00 -.136E+01   -.544E-05 0.330E-03 -.886E-04
   0.410E+00 0.126E+03 0.504E+01   -.386E+00 -.126E+03 -.401E+01   -.354E-02 0.328E+00 -.133E+01   0.508E-04 -.459E-03 -.121E-03
   0.612E+00 -.109E+03 -.118E+02   -.602E+00 0.110E+03 0.108E+02   0.895E-02 -.303E+00 0.130E+01   -.231E-05 0.387E-03 -.764E-04
   -.486E+00 -.613E+02 -.376E+01   0.462E+00 0.615E+02 0.347E+01   -.127E-01 -.555E+00 0.573E+00   -.697E-06 0.247E-03 -.265E-04
   -.526E+00 0.710E+02 -.972E-01   0.508E+00 -.712E+02 0.400E+00   -.971E-02 0.632E+00 -.606E+00   -.651E-05 -.313E-03 -.297E-04
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 -----------------------------------------------------------------------------------------------
   0.624E+03 -.553E+00 -.793E+00   0.462E-12 0.218E-11 -.298E-12   -.624E+03 0.732E+00 0.875E+00   -.262E-01 -.147E-01 -.273E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.017421      0.006868      0.000761
      0.00000     12.39458      3.05075        -0.016485      0.001205     -0.000012
      1.93346     10.46111      5.78509        -0.015954      0.005268      0.004283
      1.93346     12.39458      1.68358        -0.015594     -0.000388     -0.008288
     -0.07557     18.05716      4.44396         0.141956      0.295787      0.094048
     -0.07313      4.78903      3.02422         0.141648     -0.242182     -0.099157
      1.85082     18.05725      5.77154         0.262532      0.351876      0.037660
      1.85372      4.79502      1.69393         0.240048     -0.334712     -0.052323
     -0.05940      6.64827      4.43504         0.024552     -0.045336      0.213004
     -0.05636     16.20327      3.03148         0.031759      0.022977     -0.184637
      1.87183      6.66416      5.78113         0.062366     -0.206601     -0.310834
      1.87442     16.19503      1.69132         0.092598      0.137855      0.262012
      0.00000     14.32804      4.41792        -0.036601     -0.237744      0.196497
      0.00000      8.52765      3.05075        -0.038408      0.232395     -0.193218
      1.93346     14.32804      5.78509        -0.032930     -0.359055     -0.274539
      1.93346      8.52765      1.68358        -0.036427      0.369120      0.277727
      0.00000     10.46111      9.88659        -0.018823      0.001362     -0.011475
      0.00000     12.39458      8.51942        -0.017005     -0.004074      0.014587
      1.93346     10.46111     11.25376        -0.017671     -0.000649      0.009848
      1.93346     12.39458      7.15225        -0.017841     -0.001416     -0.006700
     -0.08505     18.06296      9.90830         0.145504      0.251363     -0.031411
     -0.08211      4.79107      8.50512         0.149451     -0.311099     -0.045823
      1.84670     18.06796     11.23166         0.159316      0.312233      0.045330
      1.84870      4.78703      7.17171         0.146779     -0.317715      0.015274
     -0.05702      6.66345      9.90217         0.027883     -0.173286      0.261398
     -0.05430     16.18767      8.51109        -0.005067      0.229010     -0.304943
      1.87636      6.66025     11.24896         0.040439     -0.173432     -0.296868
      1.87805     16.19130      7.16132         0.039445      0.117549      0.366075
      0.00000     14.32804      9.88659        -0.029899     -0.383244      0.281550
      0.00000      8.52765      8.51942        -0.032791      0.327510     -0.232626
      1.93346     14.32804     11.25376        -0.031377     -0.360840     -0.264956
      1.93346      8.52765      7.15225        -0.043992      0.381813      0.287712
      0.00000     10.46111     15.35526        -0.017778      0.001370     -0.002681
      0.00000     12.39458     13.98809        -0.017364     -0.000628      0.009476
      1.93346     10.46111      0.31642        -0.018455      0.013080      0.002021
      1.93346     12.39458     12.62092        -0.017602     -0.002438      0.000889
     -0.08262     18.06077     15.37096         0.138004      0.233304      0.022346
     -0.08171      4.78727     13.96718         0.135698     -0.221887     -0.028102
      1.84897     18.06359      0.29357         0.143232      0.279292     -0.032920
      1.85166      4.78343     12.64045         0.144653     -0.259415      0.036368
     -0.06291      6.66420     15.36440         0.049664     -0.212666      0.281915
     -0.05603     16.18926     13.97460         0.024053      0.182153     -0.284246
      1.87311      6.66787      0.30494         0.042866     -0.186276     -0.347079
      1.87670     16.19407     12.62645         0.032771      0.165426      0.296684
      0.00000     14.32804     15.35526        -0.031293     -0.359086      0.264099
      0.00000      8.52765     13.98809        -0.040793      0.359986     -0.264953
      1.93346     14.32804      0.31642        -0.042836     -0.332894     -0.269767
      1.93346      8.52765     12.62092        -0.033545      0.340236      0.284831
      3.86693     10.46111      4.41792        -0.018221      0.016351     -0.020603
      3.86693     12.39458      3.05075        -0.017556     -0.003697      0.019320
      5.80039     10.46111      5.78509        -0.018573      0.002499      0.004537
      5.80039     12.39458      1.68358        -0.018887      0.000147     -0.008675
      3.78210     18.05811      4.44457         0.170594      0.183066     -0.043683
      3.78213      4.80084      3.02564         0.128660     -0.274913      0.065156
      5.72515     18.05913      5.75751         0.014168      0.338014      0.047030
      5.72172      4.79037      1.71831         0.060293     -0.238407     -0.067375
      3.80255      6.67184      4.42664         0.055906     -0.260987      0.340999
      3.80696     16.18532      3.04291         0.043053      0.268677     -0.305625
      5.73844      6.65647      5.77930        -0.000299     -0.166716     -0.293149
      5.74283     16.19916      1.69388        -0.015289      0.113453      0.248896
      3.86693     14.32804      4.41792        -0.032008     -0.396097      0.277167
      3.86693      8.52765      3.05075        -0.032327      0.415116     -0.284213
      5.80039     14.32804      5.78509        -0.035083     -0.298963     -0.236418
      5.80039      8.52765      1.68358        -0.030830      0.326542      0.251183
      3.86693     10.46111      9.88659        -0.017084      0.003566     -0.012976
      3.86693     12.39458      8.51942        -0.017281     -0.002912      0.013211
      5.80039     10.46111     11.25376        -0.017965     -0.002438      0.010135
      5.80039     12.39458      7.15225        -0.016674     -0.000273     -0.007438
      3.78198     18.07013      9.91263         0.147183      0.206393     -0.049453
      3.78073      4.78594      8.50339         0.141993     -0.227710     -0.059542
      5.71804     18.06664     11.23175         0.113541      0.286877      0.023549
      5.71798      4.78607      7.18227         0.101173     -0.299894     -0.020239
      3.80728      6.66451      9.89642         0.034012     -0.210692      0.290802
      3.80660     16.18724      8.51843         0.061035      0.286517     -0.347677
      5.74092      6.65794     11.24684         0.026792     -0.165721     -0.282568
      5.74148     16.19804      7.16463         0.032194      0.102691      0.321245
      3.86693     14.32804      9.88659        -0.032653     -0.417844      0.306052
      3.86693      8.52765      8.51942        -0.033028      0.350674     -0.258052
      5.80039     14.32804     11.25376        -0.036064     -0.338675     -0.254475
      5.80039      8.52765      7.15225        -0.026799      0.325771      0.247984
      3.86693     10.46111     15.35526        -0.016661      0.003577     -0.002822
      3.86693     12.39458     13.98809        -0.017094     -0.001829      0.010828
      5.80039     10.46111      0.31642        -0.017676      0.010150      0.001787
      5.80039     12.39458     12.62092        -0.016337     -0.003783     -0.000874
      3.78291     18.06311     15.37672         0.138117      0.208971      0.011439
      3.78401      4.78850     13.96857         0.139797     -0.194084     -0.052045
      5.71939     18.06487      0.29091         0.126679      0.260378     -0.028054
      5.71871      4.78366     12.64382         0.126722     -0.242395      0.016694
      3.80640      6.67083     15.36107         0.049354     -0.289534      0.333700
      3.80696     16.18997     13.98000         0.046086      0.204693     -0.310231
      5.73955      6.65758      0.31010         0.020667     -0.164836     -0.301193
      5.74165     16.19394     12.63054         0.019316      0.169104      0.281765
      3.86693     14.32804     15.35526        -0.035908     -0.369427      0.282661
      3.86693      8.52765     13.98809        -0.027043      0.416476     -0.303626
      5.80039     14.32804      0.31642        -0.024891     -0.294857     -0.244704
      5.80039      8.52765     12.62092        -0.033569      0.323687      0.263317
      7.13617     24.96863      8.65482         0.539980      0.006557     -0.126529
      0.05852      3.25641      3.73484        -0.356505     -0.280304     -0.116349
      1.99396      3.28154      0.91695         0.059839      0.355298      0.192279
      0.05159      3.28017      9.26939        -0.123999     -0.023917     -0.116575
      1.98106      3.28602      6.38135        -0.137916      0.057438      0.173037
      0.05263      3.28331     14.73941        -0.260163     -0.160519     -0.125022
      1.98986      3.27581     11.87146        -0.179338     -0.047594      0.144540
      3.91784      3.29468      3.79882        -0.304108     -0.136980     -0.160951
      5.84138      3.27162      0.97114        -0.009889     -0.000917      0.108790
      3.92540      3.28103      9.26977        -0.355861     -0.241536     -0.122140
      5.86318      3.27307      6.42138        -0.206862     -0.022018      0.162756
      3.92793      3.28420     14.73687        -0.375820     -0.260636     -0.121618
      5.85930      3.27310     11.88286        -0.206099     -0.081212      0.133318
      0.05415     19.58483      3.72215        -0.135389      0.094137      0.058349
      2.01205     19.56143      6.55621        -0.238432     -0.054497     -0.223215
      0.04685     19.56121      9.12302        -0.187186      0.102017      0.145456
      1.98430     19.56867     12.01869        -0.142274      0.007468     -0.167929
      0.05223     19.56469     14.59792        -0.282620      0.184087      0.148570
      1.98214     19.56879      1.06708        -0.178225      0.069368     -0.133135
      3.91880     19.55749      3.66313        -0.353463      0.200121      0.160153
      5.84923     19.58493      6.49833        -0.282946      0.107084     -0.162690
      3.92994     19.57167      9.13524        -0.384931      0.234590      0.162986
      5.85418     19.57785     11.99733        -0.208619      0.078044     -0.158842
      3.92214     19.56461     14.60146        -0.385648      0.277581      0.143667
      5.86348     19.57440      1.05076        -0.226104      0.112848     -0.137992
      7.02158      2.68018      3.53511         0.245659      0.270083      0.264938
      1.22317      2.72175      1.09819        -0.241433     -0.156482     -0.173329
      7.01764      2.69642      9.11713         0.018224      0.142612      0.193348
      1.21557      2.70088      6.53721        -0.001702      0.108238     -0.199204
      7.01027      2.70145     14.60245         0.142354      0.229222      0.217778
      1.20712      2.70438     11.99766         0.054908      0.148079     -0.216181
      3.13115      2.72169      3.68033         0.170353      0.244297      0.232314
      5.04380      2.71829      1.05382        -0.061915      0.104274     -0.180646
      3.13884      2.70359      9.16022         0.226862      0.291511      0.234819
      5.06848      2.71113      6.51707         0.086547      0.172477     -0.217795
      3.13924      2.70852     14.62572         0.254504      0.310591      0.242353
      5.06971      2.70656     11.99216         0.080767      0.172485     -0.213163
      7.01293     20.15090      3.90133         0.017668     -0.079802     -0.204058
      1.24762     20.14848      6.39447         0.041822     -0.100314      0.228390
      7.02477     20.15851      9.29079         0.080063     -0.179110     -0.212485
      1.22104     20.15857     11.86791         0.013871     -0.136406      0.201928
      7.00636     20.14420     14.73003         0.168088     -0.250571     -0.224068
      1.20761     20.14702      0.92412         0.043421     -0.142667      0.209182
      3.13112     20.13011      3.78532         0.215416     -0.255081     -0.242249
      5.03320     20.12496      6.42951         0.194898     -0.266273      0.204570
      3.13563     20.14362      9.22551         0.261689     -0.317224     -0.237606
      5.06117     20.14032     11.88783         0.092009     -0.184942      0.215306
      3.13339     20.14073     14.71285         0.268770     -0.326120     -0.240584
      5.07280     20.14024      0.94175         0.106480     -0.174598      0.225211
      6.37402     27.06878     10.52711         0.054588     -0.079298      0.066459
      5.69671     26.11005     11.87804         0.104008      0.018481     -0.235710
      7.46785     26.26091     11.69816        -0.117729     -0.039107     -0.100077
      7.26643     23.44298     11.60079        -0.058680      0.024075     -0.058951
      5.53668     23.83428     11.80196         0.073708     -0.040612     -0.206608
      6.07173     22.87938     10.38507         0.056383      0.042136      0.078816
      6.14581     27.19851      7.09288        -0.028810     -0.389280     -0.317880
      6.82344     26.45952      5.59891        -0.237720     -0.159899      0.271068
      5.06534     26.34578      5.93670         0.090997     -0.007803      0.132645
      4.90731     24.05129      5.86623         0.078767     -0.012672      0.120618
      6.63360     23.71081      5.52044        -0.180533      0.169091      0.240122
      5.84970     22.98963      6.97003         0.033893      0.414004     -0.318728
      0.28399     26.19605      8.62293        -0.156272     -0.179457      0.014879
      0.12492     23.64837      8.54525        -0.119312      0.148957      0.019514
      6.49759     24.96017     10.27022        -0.218771     -0.037378      0.528432
      6.25537     25.07208      7.16109        -0.296382      0.027601     -0.491227
      6.51650     26.15632     11.12864        -0.033296     -0.214020     -0.138874
      6.34270     23.71712     11.04755        -0.020847      0.315768     -0.218293
      6.06582     26.31573      6.41388         0.271207      0.480672      0.340940
      5.89886     23.91240      6.34146         0.183253     -0.530722      0.410590
 -----------------------------------------------------------------------------------
    total drift:                               -0.070007      0.164767      0.053917


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -896.5816483367 eV

  energy  without entropy=     -896.5952332522  energy(sigma->0) =     -896.58617664
 
 d Force = 0.2661263E+00[ 0.201E+00, 0.331E+00]  d Energy = 0.2659678E+00 0.158E-03
 d Force =-0.7837263E+02[-0.776E+02,-0.792E+02]  d Ewald  =-0.7837511E+02 0.248E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.265968  1 .order   -0.266126   -0.330895   -0.201357
  (g-gl).g = 0.114E+01      g.g   = 0.147E+01  gl.gl    = 0.134E+01
 g(Force)  = 0.147E+01   g(Stress)= 0.000E+00 ortho     = 0.747E-01
 gamma     =   0.85035
 trial     =   0.21523
 opt step  =   0.54978  (harmonic =   0.54978) maximal distance =0.09957175
 next E    =  -896.738304   (d E  =  -0.42262)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.8802948E-01  (-0.6325178E+01)
 number of electron     595.9999819 magnetization 
 augmentation part       -4.8411567 magnetization 

  free energy =  -0.896493611912E+03  energy without entropy=  -0.896507559553E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2382267E+00  (-0.2527324E+00)
 number of electron     595.9999822 magnetization 
 augmentation part       -4.8353693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9406
  0.9406

  free energy =  -0.896731838579E+03  energy without entropy=  -0.896745831968E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.2773551E-02  (-0.6713289E-02)
 number of electron     595.9999822 magnetization 
 augmentation part       -4.8333441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4087
  1.0279  1.7895

  free energy =  -0.896729065028E+03  energy without entropy=  -0.896743052218E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5166753E-02  (-0.4330692E-02)
 number of electron     595.9999822 magnetization 
 augmentation part       -4.8685997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3640
  2.1433  0.9744  0.9744

  free energy =  -0.896734231781E+03  energy without entropy=  -0.896748207705E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   5)  ---------------------------------------



 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.3004878E-03  (-0.9680920E-03)
 number of electron     595.9999821 magnetization 
 augmentation part       -4.8590198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3336
  2.4168  1.0313  1.0313  0.8549

  free energy =  -0.896734532269E+03  energy without entropy=  -0.896748499510E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.4810460E-03  (-0.2389904E-03)
 number of electron     595.9999821 magnetization 
 augmentation part       -4.8484765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3029
  2.4852  0.9624  0.9624  1.0524  1.0524

  free energy =  -0.896735013315E+03  energy without entropy=  -0.896748975888E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1292543E-03  (-0.1763340E-04)
 number of electron     595.9999821 magnetization 
 augmentation part       -4.8496632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3756
  2.5883  1.3855  1.3855  0.8473  1.0236  1.0236

  free energy =  -0.896735142569E+03  energy without entropy=  -0.896749107375E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1690998E-03  (-0.1565013E-04)
 number of electron     595.9999821 magnetization 
 augmentation part       -4.8511273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3516
  2.6736  1.8445  0.9751  0.9751  1.1611  0.9159  0.9159

  free energy =  -0.896735311669E+03  energy without entropy=  -0.896749279090E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5848212E-04  (-0.3689397E-05)
 number of electron     595.9999821 magnetization 
 augmentation part       -4.8508838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3651
  2.6902  2.0610  1.0609  1.0609  0.9201  0.9201  1.1037  1.1037

  free energy =  -0.896735370151E+03  energy without entropy=  -0.896749337181E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.4638219E-04  (-0.3838809E-05)
 number of electron     595.9999821 magnetization 
 augmentation part       -4.8501096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3362
  2.7324  2.0605  1.0009  1.0009  1.1517  1.1517  0.8898  1.0189  1.0189

  free energy =  -0.896735416533E+03  energy without entropy=  -0.896749383260E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.2677661E-04  (-0.3810264E-06)
 number of electron     595.9999821 magnetization 
 augmentation part       -4.8501258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4359
  2.8260  2.4629  1.7957  1.0669  1.0669  1.0815  1.0815  1.1661  0.9057  0.9057

  free energy =  -0.896735443310E+03  energy without entropy=  -0.896749410052E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.3241981E-04  (-0.1012780E-05)
 number of electron     595.9999821 magnetization 
 augmentation part       -4.8500787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4527
  3.4105  2.5618  1.8466  1.0377  1.0377  1.0396  1.0396  1.1237  1.0279  1.0279
  0.8266

  free energy =  -0.896735475730E+03  energy without entropy=  -0.896749442545E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.1034937E-04  (-0.4675844E-06)
 number of electron     595.9999821 magnetization 
 augmentation part       -4.8501749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4523
  3.6038  2.5701  1.9142  1.0948  1.0948  1.0767  1.0767  1.1241  1.1241  0.9699
  0.8892  0.8892

  free energy =  -0.896735486079E+03  energy without entropy=  -0.896749453201E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.4092894E-05  (-0.2335586E-06)
 number of electron     595.9999821 magnetization 
 augmentation part       -4.8501749 magnetization 

  free energy =  -0.896735490172E+03  energy without entropy=  -0.896749457408E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.2097       2 -87.2083       3 -87.2035       4 -87.2024       5 -87.3526
       6 -87.3773       7 -87.3427       8 -87.3438       9 -87.1076      10 -87.0940
      11 -87.0777      12 -87.0785      13 -87.1965      14 -87.2007      15 -87.1854
      16 -87.1847      17 -87.2011      18 -87.2012      19 -87.2043      20 -87.2026
      21 -87.3435      22 -87.3433      23 -87.3425      24 -87.3438      25 -87.0791
      26 -87.0735      27 -87.0777      28 -87.0718      29 -87.1807      30 -87.1850
      31 -87.1824      32 -87.1855      33 -87.2004      34 -87.2002      35 -87.2015
      36 -87.2024      37 -87.3423      38 -87.3448      39 -87.3439      40 -87.3491
      41 -87.0753      42 -87.0744      43 -87.0724      44 -87.0764      45 -87.1825
      46 -87.1811      47 -87.1856      48 -87.1856      49 -87.1995      50 -87.1989
      51 -87.2041      52 -87.2040      53 -87.3246      54 -87.3226      55 -87.3328
      56 -87.3383      57 -87.0670      58 -87.0665      59 -87.0808      60 -87.0805
      61 -87.1785      62 -87.1795      63 -87.1870      64 -87.1861      65 -87.2038
      66 -87.2023      67 -87.2023      68 -87.2031      69 -87.3464      70 -87.3409
      71 -87.3489      72 -87.3332      73 -87.0778      74 -87.0711      75 -87.0786
      76 -87.0724      77 -87.1794      78 -87.1896      79 -87.1850      80 -87.1884
      81 -87.2014      82 -87.2022      83 -87.2030      84 -87.2025      85 -87.3405
      86 -87.3477      87 -87.3390      88 -87.3433      89 -87.0763      90 -87.0749
      91 -87.0740      92 -87.0787      93 -87.1855      94 -87.1803      95 -87.1889
      96 -87.1835      97 -87.2798      98 -74.3047      99 -74.3686     100 -74.3413
     101 -74.3355     102 -74.3347     103 -74.3447     104 -74.3108     105 -74.3441
     106 -74.3371     107 -74.3123     108 -74.3409     109 -74.3367     110 -74.3416
     111 -74.3351     112 -74.3301     113 -74.3337     114 -74.3313     115 -74.3437
     116 -74.3223     117 -74.3150     118 -74.3381     119 -74.3396     120 -74.3343
     121 -74.3288     122 -39.0207     123 -38.2330     124 -38.4411     125 -38.4406
     126 -38.4759     127 -38.4801     128 -38.4301     129 -38.3830     130 -38.4904
     131 -38.4231     132 -38.4915     133 -38.4764     134 -38.5216     135 -38.5176
     136 -38.4700     137 -38.4669     138 -38.4801     139 -38.4998     140 -38.4833
     141 -38.4182     142 -38.4747     143 -38.4630     144 -38.4982     145 -38.4894
     146 -35.8822     147 -35.7502     148 -35.6400     149 -35.6640     150 -35.7407
     151 -35.8769     152 -35.7810     153 -35.7655     154 -35.7978     155 -35.8013
     156 -35.7629     157 -35.7429     158 -34.1789     159 -34.1783     160 -66.9958
     161 -67.0540     162 -53.1263     163 -53.1331     164 -53.1417     165 -53.1363
 
 
 
 E-fermi :   2.0225     XC(G=0):  -6.8249     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7919      2.00000
      2     -18.7424      2.00000
      3     -18.7174      2.00000
      4     -18.6905      2.00000
      5     -18.6822      2.00000
      6     -18.6705      2.00000
      7     -18.6089      2.00000
      8     -18.5969      2.00000
      9     -18.5890      2.00000
     10     -18.5820      2.00000
     11     -18.5811      2.00000
     12     -18.5805      2.00000
     13     -18.5761      2.00000
     14     -18.5733      2.00000
     15     -18.5716      2.00000
     16     -18.5698      2.00000
     17     -18.5519      2.00000
     18     -18.5510      2.00000
     19     -18.5394      2.00000
     20     -18.5328      2.00000
     21     -18.5317      2.00000
     22     -18.5128      2.00000
     23     -18.4848      2.00000
     24     -18.4689      2.00000
     25     -16.2477      2.00000
     26     -16.0371      2.00000
     27     -11.3609      2.00000
     28     -11.3023      2.00000
     29      -9.8870      2.00000
     30      -9.8215      2.00000
     31      -9.6113      2.00000
     32      -9.4190      2.00000
     33      -9.4179      2.00000
     34      -9.1874      2.00000
     35      -9.1676      2.00000
     36      -9.1644      2.00000
     37      -9.0267      2.00000
     38      -8.6519      2.00000
     39      -8.6461      2.00000
     40      -8.3904      2.00000
     41      -8.1887      2.00000
     42      -8.1870      2.00000
     43      -8.0318      2.00000
     44      -8.0281      2.00000
     45      -7.9604      2.00000
     46      -7.9575      2.00000
     47      -7.9398      2.00000
     48      -7.9346      2.00000
     49      -7.7806      2.00000
     50      -7.7694      2.00000
     51      -7.7691      2.00000
     52      -7.7668      2.00000
     53      -7.7658      2.00000
     54      -7.7634      2.00000
     55      -7.7571      2.00000
     56      -7.6931      2.00000
     57      -7.6913      2.00000
     58      -7.6427      2.00000
     59      -7.6373      2.00000
     60      -7.6341      2.00000
     61      -7.6315      2.00000
     62      -7.6247      2.00000
     63      -7.6212      2.00000
     64      -7.3906      2.00000
     65      -7.3790      2.00000
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    265       0.0044      2.00000
    266       0.0051      2.00000
    267       0.1088      2.00000
    268       0.1139      2.00000
    269       0.2278      2.00000
    270       0.2331      2.00000
    271       0.2436      2.00000
    272       0.2486      2.00000
    273       0.3624      2.00000
    274       0.3765      2.00000
    275       0.3868      2.00000
    276       0.3966      2.00000
    277       0.4270      2.00000
    278       0.4483      2.00000
    279       0.4798      2.00000
    280       0.4860      2.00000
    281       0.4979      2.00000
    282       0.5040      2.00000
    283       0.7127      2.00000
    284       0.7197      2.00000
    285       0.7343      2.00000
    286       0.7382      2.00000
    287       0.7660      2.00000
    288       0.9458      2.00000
    289       1.0331      2.00000
    290       1.0342      2.00000
    291       1.0393      2.00000
    292       1.0409      2.00000
    293       1.0704      2.00000
    294       1.0735      2.00000
    295       1.0757      2.00000
    296       1.0804      2.00000
    297       1.0875      2.00000
    298       1.0902      2.00000
    299       2.9672     -0.00000
    300       2.9748     -0.00000
    301       3.2070     -0.00000
    302       3.2077     -0.00000
    303       3.6110     -0.00000
    304       3.6234     -0.00000
    305       3.6706     -0.00000
    306       3.6790     -0.00000
    307       3.7044     -0.00000
    308       3.7092     -0.00000
    309       3.7129     -0.00000
    310       3.7141     -0.00000
    311       3.8541     -0.00000
    312       3.8546     -0.00000
    313       3.8558     -0.00000
    314       3.8592     -0.00000
    315       4.1248     -0.00000
    316       4.1371     -0.00000
    317       4.1413     -0.00000
    318       4.1436     -0.00000
    319       4.1485     -0.00000
    320       4.1504     -0.00000
    321       4.1541     -0.00000
    322       4.1604     -0.00000
    323       4.1768     -0.00000
    324       4.1800     -0.00000
    325       4.3276     -0.00000
    326       4.3325     -0.00000
    327       4.3378     -0.00000
    328       4.3417     -0.00000
    329       4.5507     -0.00000
    330       4.5521     -0.00000
    331       4.5587     -0.00000
    332       4.5632     -0.00000
    333       4.6354     -0.00000
    334       4.6363     -0.00000
    335       4.6581     -0.00000
    336       4.6602     -0.00000
    337       4.7789     -0.00000
    338       4.8030     -0.00000
    339       4.8262     -0.00000
    340       4.8361     -0.00000
    341       4.9489     -0.00000
    342       4.9531     -0.00000
    343       4.9585     -0.00000
    344       4.9611     -0.00000
    345       4.9916     -0.00000
    346       4.9972     -0.00000
    347       5.0051     -0.00000
    348       5.0059     -0.00000
    349       5.1018     -0.00000
    350       5.1047     -0.00000
    351       5.2044     -0.00000
    352       5.2447     -0.00000
    353       5.2463     -0.00000
    354       5.2501     -0.00000
    355       5.2529     -0.00000
    356       5.2605     -0.00000
    357       5.2634     -0.00000
    358       5.2664     -0.00000
    359       5.2698     -0.00000
    360       5.3828     -0.00000
    361       5.4622     -0.00000
    362       5.4729     -0.00000
    363       5.4768     -0.00000
    364       5.4792     -0.00000
    365       5.4815     -0.00000
    366       5.4831     -0.00000
    367       5.5021     -0.00000
    368       5.5116     -0.00000
    369       5.5162     -0.00000
    370       5.5280     -0.00000
    371       5.5530     -0.00000
    372       5.5683     -0.00000
    373       5.5725     -0.00000
    374       5.5901     -0.00000
    375       5.5964     -0.00000
    376       5.6141     -0.00000
    377       5.7010     -0.00000
    378       5.7158     -0.00000
    379       5.7254     -0.00000
    380       5.7362     -0.00000
    381       5.7483     -0.00000
    382       5.7504     -0.00000
    383       5.7542     -0.00000
    384       5.7664     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.880  26.343  -0.000   0.000   0.000  -0.000   0.001  -0.000
 26.343  36.762  -0.000   0.000   0.000  -0.000   0.001  -0.000
 -0.000  -0.000   4.248   0.000  -0.000   7.919   0.000  -0.000
  0.000   0.000   0.000   4.248  -0.000   0.000   7.919  -0.000
  0.000   0.000  -0.000  -0.000   4.248  -0.000  -0.000   7.918
 -0.000  -0.000   7.919   0.000  -0.000  14.773   0.000  -0.000
  0.001   0.001   0.000   7.919  -0.000   0.000  14.773  -0.000
 -0.000  -0.000  -0.000  -0.000   7.918  -0.000  -0.000  14.772
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.000   0.000  -0.000  -0.001   0.001  -0.000
 -2.060   0.880   0.002  -0.005   0.001   0.000   0.000  -0.000
  0.000   0.002   2.901  -0.004  -0.000  -0.649   0.001  -0.000
  0.000  -0.005  -0.004   2.894   0.001   0.001  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.935  -0.000  -0.000  -0.654
 -0.001   0.000  -0.649   0.001  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.001  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22713.90653-31489.92095 22183.82760    60.20484   -21.67883   111.15564
  Hartree 29830.24187-24020.82966 29602.44711    39.62672   -26.23055    75.22180
  E(xc)   -2178.92365 -2175.72197 -2181.86280     0.07685     0.05494     0.11049
  Local  -59940.65386 48264.54637-59444.72231   -97.64423    50.93553  -182.62129
  n-local  2987.42628  3025.30939  2976.60398     0.78394    -0.21330     0.84787
  augment  -402.74182  -404.72051  -377.80766    -0.09066    -0.18197    -0.13789
  Kinetic  6730.13598  6538.40441  6980.02449    -3.12471    -2.72537    -4.49081
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total        1.7423245     -0.5819194      0.8614076     -0.1672561     -0.0395586      0.0858166
  in kB        0.7728366     -0.2581199      0.3820914     -0.0741892     -0.0175469      0.0380654
  external PRESSURE =       0.2989360 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.450E-01 0.274E+02 0.156E+01   -.309E-01 -.273E+02 -.168E+01   -.315E-01 -.502E-01 0.120E+00   0.926E-07 0.293E-04 -.275E-04
   0.360E-01 -.162E+02 0.160E+01   -.201E-01 0.161E+02 -.147E+01   -.323E-01 0.413E-01 -.121E+00   -.201E-06 -.436E-04 0.193E-04
   0.663E-01 0.272E+02 0.151E+01   -.457E-01 -.271E+02 -.136E+01   -.364E-01 -.475E-01 -.141E+00   -.277E-05 0.253E-04 -.347E-04
   0.424E-01 -.166E+02 0.735E+00   -.217E-01 0.165E+02 -.891E+00   -.363E-01 0.547E-01 0.140E+00   0.117E-06 -.328E-04 0.235E-04
   0.301E+01 -.127E+03 -.120E+01   -.354E+01 0.126E+03 0.389E+01   0.689E+00 0.850E+00 -.260E+01   0.791E-05 0.324E-03 -.879E-04
   0.263E+01 0.144E+03 0.186E+02   -.324E+01 -.143E+03 -.216E+02   0.739E+00 -.151E+01 0.305E+01   0.222E-04 -.383E-03 0.197E-03
   0.546E+01 -.125E+03 0.301E+02   -.585E+01 0.124E+03 -.328E+02   0.620E+00 0.120E+01 0.268E+01   0.673E-04 0.382E-03 0.103E-03
   0.574E+01 0.146E+03 -.150E+02   -.607E+01 -.145E+03 0.176E+02   0.587E+00 -.791E+00 -.250E+01   -.357E-04 -.269E-04 0.180E-03
   0.595E+00 0.124E+03 -.820E+00   -.567E+00 -.124E+03 -.454E-01   0.370E-02 0.226E+00 0.102E+01   -.812E-05 -.619E-04 0.151E-04
   0.411E+00 -.115E+03 0.103E+02   -.393E+00 0.115E+03 -.932E+01   0.260E-02 -.285E+00 -.104E+01   -.611E-05 0.185E-04 -.320E-04
   0.489E+00 0.121E+03 0.810E+01   -.482E+00 -.122E+03 -.708E+01   0.570E-01 0.653E-01 -.121E+01   -.222E-04 -.183E-04 -.260E-04
   0.975E-01 -.117E+03 -.190E+01   -.120E+00 0.118E+03 0.863E+00   0.112E+00 -.167E+00 0.119E+01   -.133E-05 0.312E-04 -.948E-05
   -.341E+00 -.598E+02 0.202E+01   0.322E+00 0.599E+02 -.225E+01   -.177E-01 -.392E+00 0.454E+00   -.637E-05 -.455E-04 -.119E-04
   -.348E+00 0.723E+02 0.292E+01   0.326E+00 -.723E+02 -.273E+01   -.168E-01 0.356E+00 -.411E+00   -.112E-04 0.475E-04 0.267E-04
   -.358E+00 -.577E+02 0.514E+01   0.349E+00 0.579E+02 -.482E+01   -.230E-01 -.604E+00 -.621E+00   -.599E-06 -.252E-04 0.157E-04
   -.298E+00 0.720E+02 -.123E+01   0.282E+00 -.722E+02 0.890E+00   -.195E-01 0.610E+00 0.629E+00   0.795E-06 0.549E-04 0.150E-04
   0.164E-01 0.271E+02 -.681E+00   -.563E-02 -.271E+02 0.516E+00   -.297E-01 -.403E-01 0.146E+00   0.101E-05 -.123E-04 -.440E-04
   0.355E-01 -.142E+02 0.280E+00   -.209E-01 0.142E+02 -.116E+00   -.315E-01 0.418E-01 -.141E+00   0.811E-07 0.190E-04 -.291E-04
   -.750E-03 0.272E+02 -.123E+01   0.104E-01 -.271E+02 0.138E+01   -.281E-01 -.566E-01 -.131E+00   -.109E-05 -.222E-04 0.249E-05
   0.702E-02 -.144E+02 0.114E+01   0.586E-02 0.144E+02 -.129E+01   -.314E-01 0.481E-01 0.139E+00   -.236E-05 -.107E-04 -.540E-04
   0.316E+01 -.116E+03 -.242E+02   -.364E+01 0.115E+03 0.268E+02   0.635E+00 0.856E+00 -.261E+01   0.675E-05 -.107E-03 -.619E-04
   0.401E+01 0.131E+03 0.185E+02   -.452E+01 -.130E+03 -.212E+02   0.673E+00 -.878E+00 0.261E+01   -.169E-04 -.764E-04 0.834E-04
   0.419E+01 -.123E+03 0.825E+01   -.468E+01 0.122E+03 -.109E+02   0.645E+00 0.971E+00 0.265E+01   0.346E-04 -.162E-03 0.541E-04
   0.458E+01 0.135E+03 -.142E+02   -.507E+01 -.134E+03 0.169E+02   0.634E+00 -.987E+00 -.263E+01   0.201E-04 -.184E-03 -.643E-04
   0.308E+00 0.119E+03 -.623E+01   -.305E+00 -.119E+03 0.524E+01   0.192E-01 0.123E+00 0.115E+01   -.105E-04 -.849E-04 0.710E-04
   0.279E+00 -.104E+03 0.549E+01   -.290E+00 0.105E+03 -.446E+01   -.136E-04 -.229E-01 -.124E+01   -.102E-04 0.247E-04 0.119E-04
   0.197E+00 0.121E+03 0.140E+01   -.205E+00 -.121E+03 -.398E+00   0.455E-01 0.794E-01 -.119E+01   0.178E-05 -.106E-03 -.168E-04
   0.149E+00 -.106E+03 -.125E+01   -.150E+00 0.106E+03 0.199E+00   0.484E-01 -.207E+00 0.130E+01   0.895E-05 0.277E-04 0.791E-04
   -.373E+00 -.561E+02 -.348E+01   0.364E+00 0.564E+02 0.313E+01   -.210E-01 -.658E+00 0.657E+00   -.240E-05 0.862E-04 -.241E-05
   -.373E+00 0.696E+02 0.212E+01   0.359E+00 -.698E+02 -.182E+01   -.196E-01 0.540E+00 -.564E+00   -.386E-05 -.509E-04 0.433E-05
   -.469E+00 -.573E+02 -.951E+00   0.453E+00 0.576E+02 0.127E+01   -.152E-01 -.617E+00 -.605E+00   -.257E-05 0.107E-03 0.194E-04
   -.430E+00 0.696E+02 -.706E+00   0.392E+00 -.698E+02 0.375E+00   -.829E-02 0.644E+00 0.638E+00   -.756E-05 0.722E-05 -.223E-04
   0.408E-01 0.273E+02 -.994E+00   -.252E-01 -.272E+02 0.830E+00   -.334E-01 -.439E-01 0.155E+00   -.172E-05 0.640E-05 0.412E-04
   0.133E-01 -.159E+02 -.175E+01   0.103E-03 0.159E+02 0.192E+01   -.312E-01 0.409E-01 -.149E+00   0.240E-06 0.385E-04 0.391E-04
   0.324E-01 0.272E+02 -.153E+00   -.205E-01 -.272E+02 0.310E+00   -.310E-01 -.314E-01 -.145E+00   0.335E-05 0.290E-04 0.622E-04
   -.902E-02 -.153E+02 -.199E+01   0.201E-01 0.153E+02 0.184E+01   -.285E-01 0.410E-01 0.146E+00   0.136E-05 0.513E-04 0.139E-05
   0.434E+01 -.139E+03 -.262E+02   -.485E+01 0.138E+03 0.288E+02   0.659E+00 0.951E+00 -.261E+01   0.975E-05 0.582E-04 -.371E-04
   0.456E+01 0.143E+03 0.106E+02   -.507E+01 -.142E+03 -.132E+02   0.650E+00 -.859E+00 0.265E+01   0.294E-05 -.132E-03 -.179E-04
   0.479E+01 -.142E+03 0.163E+02   -.525E+01 0.142E+03 -.190E+02   0.610E+00 0.985E+00 0.260E+01   0.240E-04 0.200E-03 0.841E-04
   0.481E+01 0.140E+03 -.255E+02   -.528E+01 -.139E+03 0.282E+02   0.631E+00 -.964E+00 -.267E+01   0.309E-04 -.631E-04 -.581E-04
   0.650E+00 0.126E+03 -.671E+01   -.636E+00 -.126E+03 0.570E+01   0.400E-01 0.264E-01 0.118E+01   -.241E-04 -.411E-04 -.357E-04
   0.258E+00 -.113E+03 -.136E+01   -.260E+00 0.114E+03 0.241E+01   0.259E-01 -.138E+00 -.123E+01   -.311E-05 0.473E-04 -.640E-04
   0.595E+00 0.126E+03 0.464E+01   -.587E+00 -.126E+03 -.360E+01   0.138E-01 0.124E+00 -.124E+01   0.115E-04 0.143E-04 -.699E-04
   0.308E-01 -.111E+03 -.112E+02   -.517E-01 0.111E+03 0.101E+02   0.493E-01 -.105E+00 0.122E+01   0.714E-05 0.385E-04 0.367E-04
   -.379E+00 -.616E+02 -.405E+01   0.366E+00 0.618E+02 0.373E+01   -.190E-01 -.586E+00 0.612E+00   -.965E-06 0.590E-04 -.249E-04
   -.429E+00 0.715E+02 0.317E-01   0.395E+00 -.717E+02 0.297E+00   -.872E-02 0.616E+00 -.620E+00   -.662E-05 -.680E-04 -.203E-06
   -.448E+00 -.622E+02 0.143E+01   0.421E+00 0.624E+02 -.112E+01   -.153E-01 -.565E+00 -.599E+00   0.198E-05 0.182E-05 -.619E-06
   -.403E+00 0.707E+02 -.394E+01   0.386E+00 -.710E+02 0.363E+01   -.172E-01 0.598E+00 0.621E+00   0.317E-05 -.975E-04 -.176E-04
   -.446E-01 0.272E+02 0.148E+01   0.577E-01 -.271E+02 -.166E+01   -.318E-01 -.274E-01 0.153E+00   -.294E-06 0.342E-04 -.268E-04
   -.325E-01 -.161E+02 0.168E+01   0.451E-01 0.161E+02 -.150E+01   -.308E-01 0.396E-01 -.153E+00   -.427E-06 -.464E-04 0.172E-04
   -.639E-01 0.273E+02 0.152E+01   0.719E-01 -.272E+02 -.136E+01   -.275E-01 -.511E-01 -.144E+00   0.289E-05 0.213E-04 -.388E-04
   -.391E-01 -.166E+02 0.735E+00   0.465E-01 0.165E+02 -.888E+00   -.268E-01 0.545E-01 0.139E+00   0.507E-06 -.312E-04 0.269E-04
   0.584E+01 -.130E+03 -.443E+01   -.628E+01 0.129E+03 0.700E+01   0.615E+00 0.939E+00 -.262E+01   0.405E-04 0.408E-03 -.958E-04
   0.549E+01 0.143E+03 0.235E+02   -.590E+01 -.142E+03 -.261E+02   0.515E+00 -.927E+00 0.269E+01   0.921E-04 -.400E-03 0.141E-03
   0.486E+01 -.120E+03 0.285E+02   -.538E+01 0.119E+03 -.311E+02   0.534E+00 0.102E+01 0.272E+01   -.140E-04 0.259E-03 0.246E-04
   0.424E+01 0.145E+03 -.128E+02   -.480E+01 -.144E+03 0.154E+02   0.624E+00 -.826E+00 -.271E+01   -.511E-04 -.396E-04 0.136E-03
   0.249E+00 0.123E+03 -.159E+01   -.251E+00 -.123E+03 0.469E+00   0.601E-01 0.667E-01 0.135E+01   0.207E-04 -.199E-04 0.267E-04
   0.341E+00 -.115E+03 0.108E+02   -.343E+00 0.115E+03 -.964E+01   0.454E-01 -.942E-01 -.137E+01   0.109E-04 0.343E-04 -.328E-04
   0.309E+00 0.122E+03 0.830E+01   -.320E+00 -.122E+03 -.725E+01   0.629E-02 0.154E+00 -.123E+01   0.179E-04 -.305E-04 -.228E-04
   0.536E+00 -.117E+03 -.192E+01   -.530E+00 0.118E+03 0.868E+00   -.189E-01 -.237E+00 0.120E+01   0.232E-05 0.363E-04 -.289E-05
   -.529E+00 -.591E+02 0.142E+01   0.512E+00 0.593E+02 -.178E+01   -.142E-01 -.661E+00 0.665E+00   0.625E-05 -.493E-04 -.383E-05
   -.585E+00 0.713E+02 0.374E+01   0.562E+00 -.716E+02 -.337E+01   -.927E-02 0.683E+00 -.677E+00   0.129E-04 0.567E-04 0.125E-04
   -.483E+00 -.580E+02 0.486E+01   0.460E+00 0.582E+02 -.456E+01   -.126E-01 -.500E+00 -.547E+00   0.882E-06 -.945E-05 0.146E-04
   -.588E+00 0.722E+02 -.950E+00   0.570E+00 -.724E+02 0.644E+00   -.139E-01 0.561E+00 0.575E+00   -.247E-05 0.213E-04 0.115E-04
   -.126E-01 0.272E+02 -.677E+00   0.312E-01 -.271E+02 0.525E+00   -.356E-01 -.526E-01 0.133E+00   -.107E-05 -.126E-04 -.394E-04
   -.326E-01 -.142E+02 0.270E+00   0.460E-01 0.142E+02 -.110E+00   -.312E-01 0.434E-01 -.141E+00   -.299E-06 0.182E-04 -.338E-04
   0.482E-02 0.272E+02 -.122E+01   0.139E-01 -.271E+02 0.138E+01   -.370E-01 -.472E-01 -.139E+00   0.844E-06 -.246E-04 0.217E-06
   -.277E-02 -.145E+02 0.114E+01   0.182E-01 0.145E+02 -.130E+01   -.320E-01 0.499E-01 0.140E+00   0.257E-05 -.455E-05 -.504E-04
   0.693E+01 -.118E+03 -.236E+02   -.742E+01 0.118E+03 0.263E+02   0.640E+00 0.997E+00 -.271E+01   0.622E-04 0.416E-04 -.133E-03
   0.621E+01 0.132E+03 0.185E+02   -.664E+01 -.132E+03 -.212E+02   0.591E+00 -.949E+00 0.267E+01   0.903E-04 -.300E-03 0.209E-03
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 -----------------------------------------------------------------------------------------------
   0.641E+03 -.329E+00 -.343E+01   0.426E-13 -.774E-12 -.284E-13   -.641E+03 0.562E+00 0.349E+01   0.156E-01 -.110E-01 -.112E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.017056      0.008036     -0.002158
      0.00000     12.39458      3.05075        -0.016031     -0.002657      0.004997
      1.93346     10.46111      5.78509        -0.015409      0.007689      0.012740
      1.93346     12.39458      1.68358        -0.015233     -0.003107     -0.016631
     -0.07393     18.05684      4.44159         0.157302      0.193824      0.090948
     -0.06982      4.79175      3.02407         0.129028     -0.540138      0.067198
      1.85347     18.05799      5.77245         0.232286      0.202968      0.032473
      1.85557      4.79183      1.69131         0.260670      0.030407      0.062907
     -0.05869      6.65689      4.43725         0.032464     -0.127166      0.156485
     -0.05502     16.19266      3.02801         0.020551      0.137309     -0.099146
      1.87226      6.67369      5.77613         0.064728     -0.321873     -0.193923
      1.87543     16.18593      1.69559         0.089882      0.243788      0.159128
      0.00000     14.32804      4.41792        -0.036350     -0.289504      0.225065
      0.00000      8.52765      3.05075        -0.037642      0.274767     -0.224214
      1.93346     14.32804      5.78509        -0.031348     -0.403458     -0.296165
      1.93346      8.52765      1.68358        -0.034927      0.407008      0.291131
      0.00000     10.46111      9.88659        -0.018613      0.003544     -0.019055
      0.00000     12.39458      8.51942        -0.016663     -0.007049      0.022077
      1.93346     10.46111     11.25376        -0.018070      0.001891      0.017143
      1.93346     12.39458      7.15225        -0.018191     -0.004574     -0.014930
     -0.08425     18.06463      9.90489         0.157102      0.110143      0.011435
     -0.08181      4.78786      8.50735         0.158579     -0.109627     -0.070364
      1.84770     18.07030     11.23426         0.161294      0.141854     -0.001658
      1.84927      4.78403      7.17003         0.142073     -0.122636      0.038377
     -0.05615      6.67382      9.90633         0.022248     -0.293356      0.155941
     -0.05321     16.17775      8.50691        -0.011057      0.338242     -0.210134
      1.87692      6.67013     11.24428         0.038272     -0.286186     -0.188852
      1.87875     16.18106      7.16652         0.047481      0.235024      0.249112
      0.00000     14.32804      9.88659        -0.030225     -0.429650      0.307056
      0.00000      8.52765      8.51942        -0.032959      0.375733     -0.257744
      1.93346     14.32804     11.25376        -0.030574     -0.402049     -0.286957
      1.93346      8.52765      7.15225        -0.045501      0.422825      0.306357
      0.00000     10.46111     15.35526        -0.017496      0.003758     -0.009280
      0.00000     12.39458     13.98809        -0.017391     -0.004107      0.016363
      1.93346     10.46111      0.31642        -0.018741      0.016700      0.011528
      1.93346     12.39458     12.62092        -0.017048     -0.005521     -0.006597
     -0.08224     18.06183     15.36936         0.150978      0.130128      0.012173
     -0.08125      4.78515     13.96876         0.136658     -0.097459     -0.023999
      1.84951     18.06540      0.29519         0.148844      0.150733     -0.034239
      1.85178      4.78113     12.63871         0.157008     -0.124340      0.034635
     -0.06290      6.67408     15.36847         0.053679     -0.336085      0.172044
     -0.05493     16.17959     13.97023         0.024766      0.290042     -0.183003
      1.87443      6.67814      0.29795         0.022012     -0.291565     -0.201128
      1.87771     16.18463     12.63092         0.028683      0.271099      0.192175
      0.00000     14.32804     15.35526        -0.031298     -0.401845      0.287963
      0.00000      8.52765     13.98809        -0.042637      0.405471     -0.291121
      1.93346     14.32804      0.31642        -0.041695     -0.373448     -0.290137
      1.93346      8.52765     12.62092        -0.033311      0.381700      0.308968
      3.86693     10.46111      4.41792        -0.018386      0.018489     -0.027266
      3.86693     12.39458      3.05075        -0.017783     -0.006036      0.025521
      5.80039     10.46111      5.78509        -0.019084      0.004619      0.012016
      5.80039     12.39458      1.68358        -0.019069     -0.002381     -0.015293
      3.78389     18.05934      4.44288         0.171607      0.087788     -0.053444
      3.78465      4.79817      3.02818         0.107804     -0.130526      0.069422
      5.72724     18.06143      5.75681         0.014731      0.199852      0.062185
      5.72291      4.78682      1.71759         0.072044     -0.058444     -0.050402
      3.80306      6.68087      4.43125         0.058055     -0.365438      0.232173
      3.80743     16.17690      3.03933         0.044407      0.363621     -0.217328
      5.73950      6.66513      5.77412        -0.004049     -0.264820     -0.177178
      5.74305     16.19084      1.69868        -0.012561      0.206156      0.145818
      3.86693     14.32804      4.41792        -0.031223     -0.436325      0.299502
      3.86693      8.52765      3.05075        -0.031485      0.452578     -0.305809
      5.80039     14.32804      5.78509        -0.035626     -0.328828     -0.249767
      5.80039      8.52765      1.68358        -0.031583      0.362747      0.269343
      3.86693     10.46111      9.88659        -0.016598      0.006527     -0.019186
      3.86693     12.39458      8.51942        -0.017356     -0.005287      0.018681
      5.80039     10.46111     11.25376        -0.017896     -0.000358      0.016844
      5.80039     12.39458      7.15225        -0.016177     -0.002603     -0.014656
      3.78294     18.07165      9.90945         0.151510      0.129040     -0.031551
      3.78054      4.78332      8.50557         0.157613     -0.132412     -0.039765
      5.71927     18.06886     11.23398         0.112934      0.154165     -0.010811
      5.71800      4.78341      7.18105         0.111050     -0.153903     -0.006580
      3.80772      6.67450      9.90073         0.035639     -0.330687      0.193491
      3.80804     16.17868      8.51392         0.049078      0.383992     -0.252184
      5.74137      6.66741     11.24216         0.029317     -0.266567     -0.171053
      5.74244     16.19037      7.16914         0.034182      0.194026      0.195351
      3.86693     14.32804      9.88659        -0.030372     -0.454420      0.327354
      3.86693      8.52765      8.51942        -0.032795      0.392735     -0.285791
      5.80039     14.32804     11.25376        -0.036228     -0.377347     -0.274556
      5.80039      8.52765      7.15225        -0.022166      0.359941      0.262663
      3.86693     10.46111     15.35526        -0.017017      0.005723     -0.008305
      3.86693     12.39458     13.98809        -0.017072     -0.004263      0.016780
      5.80039     10.46111      0.31642        -0.017091      0.012128      0.008170
      5.80039     12.39458     12.62092        -0.016278     -0.006200     -0.007524
      3.78332     18.06454     15.37518         0.147469      0.137275     -0.008185
      3.78441      4.78689     13.97052         0.141097     -0.124430     -0.026764
      5.72001     18.06668      0.29252         0.130607      0.148147     -0.027105
      5.71817      4.78174     12.64249         0.147848     -0.123517      0.014178
      3.80789      6.68066     15.36567         0.056009     -0.400963      0.225339
      3.80788     16.18095     13.97570         0.047143      0.305930     -0.208461
      5.74056      6.66551      0.30649         0.016835     -0.259590     -0.194417
      5.74254     16.18506     12.63491         0.017341      0.265193      0.177761
      3.86693     14.32804     15.35526        -0.034614     -0.409956      0.304970
      3.86693      8.52765     13.98809        -0.025395      0.461304     -0.329764
      5.80039     14.32804      0.31642        -0.026110     -0.327917     -0.260330
      5.80039      8.52765     12.62092        -0.033538      0.364195      0.284542
      7.13945     24.96859      8.64956         1.096317     -0.065503      0.151519
      0.05278      3.24509      3.74478         1.692233      1.542989      0.146555
      2.01723      3.30104      0.90875        -1.142083     -0.828198      0.235555
      0.06523      3.28880      9.27832        -0.318716     -0.282706     -0.072738
      1.99389      3.29517      6.37316        -0.307792     -0.193519      0.121134
      0.06331      3.28850     14.74715        -0.199120     -0.158454     -0.069720
      2.00131      3.28173     11.86442        -0.197146     -0.121236      0.098584
      3.92765      3.29943      3.80614        -0.269116     -0.170079     -0.103353
      5.85493      3.27870      0.96530        -0.446811     -0.413121      0.053222
      3.93393      3.28344      9.27728        -0.143076     -0.094111     -0.073763
      5.87476      3.27935      6.41586        -0.272707     -0.146368      0.113170
      3.93677      3.28639     14.74356        -0.135725     -0.081260     -0.071989
      5.86990      3.27843     11.87654        -0.181281     -0.111997      0.087088
      0.06352     19.57678      3.71196        -0.053631      0.092015      0.005674
      2.02074     19.55348      6.56021        -0.080359     -0.064947     -0.133083
      0.05855     19.55348      9.11371        -0.212919      0.198556      0.087410
      1.99711     19.56104     12.02498        -0.232147      0.181772     -0.107200
      0.06165     19.55905     14.59100        -0.156894      0.128606      0.090594
      1.99318     19.56237      1.07399        -0.153664      0.115564     -0.079490
      3.92667     19.55258      3.65649        -0.140585      0.088625      0.093294
      5.85806     19.57974      6.50076        -0.240514      0.157028     -0.096462
      3.93802     19.56896      9.12912        -0.142811      0.078319      0.103650
      5.86564     19.57260     12.00261        -0.213577      0.150542     -0.100859
      3.93011     19.56163     14.59521        -0.101349      0.071589      0.088126
      5.87418     19.56935      1.05672        -0.125226      0.086202     -0.086622
      7.03679      2.70639      3.59570        -1.794816     -1.205451     -0.158683
      1.20702      2.72558      1.04626         0.951088      0.702557     -0.381690
      7.01350      2.71056      9.17288         0.202583      0.267319      0.214525
      1.21141      2.71474      6.48121         0.163237      0.229428     -0.219836
      7.00836      2.71797     14.65840         0.074041      0.169001      0.194451
      1.20496      2.72027     11.94014         0.065065      0.148942     -0.208165
      3.12777      2.73912      3.73732         0.130040      0.207514      0.215151
      5.03653      2.73057      0.99542         0.375120      0.398212     -0.190936
      3.13815      2.72189      9.21760         0.008855      0.122225      0.200992
      5.06704      2.72737      6.45821         0.145071      0.206697     -0.211657
      3.13927      2.72725     14.68276         0.008723      0.124352      0.199260
      5.06845      2.72296     11.93412         0.047786      0.142933     -0.200372
      7.01109     20.13636      3.84351        -0.060174     -0.027713     -0.183589
      1.24715     20.13383      6.45208        -0.105175     -0.004625      0.194331
      7.02221     20.14412      9.23511         0.101706     -0.188760     -0.204850
      1.21768     20.14389     11.92440         0.102354     -0.200643      0.206157
      7.00492     20.12654     14.67323         0.038552     -0.149203     -0.193846
      1.20530     20.13076      0.98055         0.011990     -0.115768      0.196038
      3.12997     20.11109      3.72755         0.004015     -0.102869     -0.202648
      5.03225     20.10651      6.48823         0.155111     -0.236023      0.182649
      3.13546     20.12344      9.16664         0.019330     -0.136312     -0.201390
      5.05931     20.12336     11.94605         0.093975     -0.178563      0.203489
      3.13352     20.12064     14.65574        -0.020202     -0.108192     -0.196498
      5.07290     20.12240      0.99993        -0.003199     -0.091570      0.205348
      6.37316     27.06856     10.52717         0.079570     -0.208716      0.129316
      5.68656     26.10090     11.86891         0.136137      0.003267     -0.266752
      7.45605     26.26689     11.71109        -0.039469     -0.069631     -0.080745
      7.25355     23.43612     11.61264         0.035454      0.041887     -0.033334
      5.52710     23.84456     11.79444         0.162750     -0.034621     -0.287700
      6.06968     22.87715     10.38451         0.120656      0.213874      0.194277
      6.14241     27.19693      7.09126        -0.021857     -0.427462     -0.402238
      6.80376     26.46633      5.59732         0.124251     -0.148887     -0.081042
      5.06012     26.33263      5.94782         0.073474     -0.018622      0.107998
      4.90391     24.06322      5.87815         0.053537      0.007866      0.094348
      6.61366     23.70626      5.51758         0.151215      0.134948     -0.085900
      5.84696     22.99054      6.96822         0.045656      0.483521     -0.421904
      0.30988     26.19699      8.62073        -0.316677     -0.314292      0.022311
      0.15237     23.64410      8.54261        -0.263321      0.314710      0.035993
      6.51547     24.95619     10.26950        -0.242259      0.097307      0.538270
      6.27667     25.06852      7.16693        -0.610126      0.163878     -1.290139
      6.51696     26.15023     11.12888        -0.159967      0.014463     -0.226472
      6.34512     23.72391     11.04657        -0.289171     -0.061237     -0.248691
      6.06852     26.31496      6.40497        -0.031493      0.400790      1.063017
      5.90157     23.91439      6.33300        -0.092628     -0.577070      1.087244
 -----------------------------------------------------------------------------------
    total drift:                               -0.061173      0.222700      0.055391


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -896.7354901718 eV

  energy  without entropy=     -896.7494574082  energy(sigma->0) =     -896.74014592
 
 d Force = 0.1528944E+00[-0.720E-02, 0.313E+00]  d Energy = 0.1538418E+00-0.947E-03
 d Force =-0.1186373E+03[-0.117E+03,-0.121E+03]  d Ewald  =-0.1186386E+03 0.127E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1768476E+00  (-0.2928799E+01)
 number of electron     595.9999851 magnetization 
 augmentation part       -4.8147855 magnetization 

  free energy =  -0.896912333719E+03  energy without entropy=  -0.896926738953E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1015602E+00  (-0.1050370E+00)
 number of electron     595.9999852 magnetization 
 augmentation part       -4.7944111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0419
  1.0419

  free energy =  -0.897013893879E+03  energy without entropy=  -0.897028302780E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.1876189E-02  (-0.2522339E-02)
 number of electron     595.9999852 magnetization 
 augmentation part       -4.7991763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5312
  0.9911  2.0714

  free energy =  -0.897015770068E+03  energy without entropy=  -0.897030164971E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3880577E-02  (-0.1838540E-02)
 number of electron     595.9999852 magnetization 
 augmentation part       -4.8240709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4164
  2.2320  1.0085  1.0085

  free energy =  -0.897019650645E+03  energy without entropy=  -0.897034024969E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   5)  ---------------------------------------



 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.2536788E-03  (-0.4761062E-03)
 number of electron     595.9999852 magnetization 
 augmentation part       -4.8138360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3623
  2.4770  0.8996  1.0362  1.0362

  free energy =  -0.897019396966E+03  energy without entropy=  -0.897033762891E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2267582E-03  (-0.1041118E-03)
 number of electron     595.9999852 magnetization 
 augmentation part       -4.8084416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3351
  2.5400  1.0241  1.0241  1.0435  1.0435

  free energy =  -0.897019623724E+03  energy without entropy=  -0.897033990443E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7787634E-04  (-0.8222175E-05)
 number of electron     595.9999852 magnetization 
 augmentation part       -4.8091239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4104
  2.6532  1.7156  1.1535  0.8681  1.0359  1.0359

  free energy =  -0.897019701601E+03  energy without entropy=  -0.897034070612E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9393587E-04  (-0.5621973E-05)
 number of electron     595.9999852 magnetization 
 augmentation part       -4.8094913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3687
  2.6944  1.9451  1.0123  1.0123  1.0357  0.9407  0.9407

  free energy =  -0.897019795537E+03  energy without entropy=  -0.897034165883E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3476853E-04  (-0.1198638E-05)
 number of electron     595.9999852 magnetization 
 augmentation part       -4.8093900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4135
  2.7229  2.1285  0.9627  0.9627  1.1804  1.1804  1.0854  1.0854

  free energy =  -0.897019830305E+03  energy without entropy=  -0.897034200624E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.3922323E-04  (-0.1722152E-05)
 number of electron     595.9999852 magnetization 
 augmentation part       -4.8091625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3701
  2.7551  2.0734  1.0642  1.0642  1.2993  1.1491  0.8823  1.0215  1.0215

  free energy =  -0.897019869528E+03  energy without entropy=  -0.897034239773E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1848017E-04  (-0.2822083E-06)
 number of electron     595.9999852 magnetization 
 augmentation part       -4.8092011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4572
  2.7699  2.4581  1.7276  1.1931  1.1931  1.2321  0.9350  0.9350  1.0642  1.0642

  free energy =  -0.897019888008E+03  energy without entropy=  -0.897034258194E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.2374945E-04  (-0.5964385E-06)
 number of electron     595.9999852 magnetization 
 augmentation part       -4.8091821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5059
  3.5892  2.5743  1.8806  1.1459  1.1459  1.0430  1.0430  1.2716  1.0925  0.9311
  0.8483

  free energy =  -0.897019911758E+03  energy without entropy=  -0.897034281924E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.1248099E-04  (-0.2797103E-06)
 number of electron     595.9999852 magnetization 
 augmentation part       -4.8091766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5022
  3.7015  2.6015  1.9959  1.1681  1.1681  1.0674  1.0674  1.1796  1.1796  0.9055
  0.9957  0.9957

  free energy =  -0.897019924239E+03  energy without entropy=  -0.897034294533E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.6070040E-05  (-0.1317202E-06)
 number of electron     595.9999852 magnetization 
 augmentation part       -4.8091766 magnetization 

  free energy =  -0.897019930309E+03  energy without entropy=  -0.897034300698E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.2021       2 -87.2010       3 -87.1959       4 -87.1953       5 -87.3549
       6 -87.3750       7 -87.3449       8 -87.3447       9 -87.1043      10 -87.0926
      11 -87.0776      12 -87.0786      13 -87.1893      14 -87.1931      15 -87.1792
      16 -87.1786      17 -87.1941      18 -87.1945      19 -87.1976      20 -87.1951
      21 -87.3502      22 -87.3497      23 -87.3477      24 -87.3495      25 -87.0801
      26 -87.0753      27 -87.0787      28 -87.0715      29 -87.1755      30 -87.1786
      31 -87.1770      32 -87.1788      33 -87.1938      34 -87.1936      35 -87.1940
      36 -87.1956      37 -87.3483      38 -87.3514      39 -87.3496      40 -87.3561
      41 -87.0777      42 -87.0756      43 -87.0724      44 -87.0771      45 -87.1772
      46 -87.1760      47 -87.1794      48 -87.1803      49 -87.1930      50 -87.1926
      51 -87.1971      52 -87.1972      53 -87.3284      54 -87.3299      55 -87.3386
      56 -87.3460      57 -87.0680      58 -87.0667      59 -87.0813      60 -87.0807
      61 -87.1739      62 -87.1749      63 -87.1819      64 -87.1812      65 -87.1971
      66 -87.1958      67 -87.1952      68 -87.1964      69 -87.3528      70 -87.3485
      71 -87.3558      72 -87.3406      73 -87.0795      74 -87.0727      75 -87.0799
      76 -87.0746      77 -87.1746      78 -87.1834      79 -87.1792      80 -87.1822
      81 -87.1946      82 -87.1952      83 -87.1965      84 -87.1956      85 -87.3471
      86 -87.3552      87 -87.3446      88 -87.3501      89 -87.0781      90 -87.0763
      91 -87.0780      92 -87.0807      93 -87.1794      94 -87.1751      95 -87.1827
      96 -87.1772      97 -87.3043      98 -74.3367      99 -74.3898     100 -74.3657
     101 -74.3628     102 -74.3499     103 -74.3651     104 -74.3390     105 -74.3619
     106 -74.3559     107 -74.3403     108 -74.3555     109 -74.3550     110 -74.3593
     111 -74.3701     112 -74.3551     113 -74.3607     114 -74.3495     115 -74.3646
     116 -74.3417     117 -74.3440     118 -74.3617     119 -74.3644     120 -74.3521
     121 -74.3481     122 -38.7975     123 -38.2847     124 -38.4991     125 -38.4911
     126 -38.5387     127 -38.5206     128 -38.5133     129 -38.4199     130 -38.5671
     131 -38.4802     132 -38.5684     133 -38.5181     134 -38.5473     135 -38.5542
     136 -38.5359     137 -38.5136     138 -38.5468     139 -38.5386     140 -38.5560
     141 -38.4951     142 -38.5596     143 -38.5157     144 -38.5793     145 -38.5317
     146 -35.8753     147 -35.7367     148 -35.6101     149 -35.6087     150 -35.7145
     151 -35.8591     152 -35.9086     153 -35.7831     154 -35.7539     155 -35.7495
     156 -35.7611     157 -35.8782     158 -34.2031     159 -34.1952     160 -66.9946
     161 -67.0391     162 -53.1033     163 -53.1072     164 -53.1105     165 -53.1037
 
 
 
 E-fermi :   2.0097     XC(G=0):  -6.8204     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7874      2.00000
      2     -18.7822      2.00000
      3     -18.7406      2.00000
      4     -18.7339      2.00000
      5     -18.7269      2.00000
      6     -18.7142      2.00000
      7     -18.6433      2.00000
      8     -18.6344      2.00000
      9     -18.6293      2.00000
     10     -18.6273      2.00000
     11     -18.6267      2.00000
     12     -18.6249      2.00000
     13     -18.6239      2.00000
     14     -18.6237      2.00000
     15     -18.6193      2.00000
     16     -18.6180      2.00000
     17     -18.6016      2.00000
     18     -18.5990      2.00000
     19     -18.5874      2.00000
     20     -18.5869      2.00000
     21     -18.5731      2.00000
     22     -18.5597      2.00000
     23     -18.5350      2.00000
     24     -18.5148      2.00000
     25     -16.2686      2.00000
     26     -16.0668      2.00000
     27     -11.3801      2.00000
     28     -11.3398      2.00000
     29      -9.8848      2.00000
     30      -9.7882      2.00000
     31      -9.6121      2.00000
     32      -9.4168      2.00000
     33      -9.4161      2.00000
     34      -9.1692      2.00000
     35      -9.1665      2.00000
     36      -9.1652      2.00000
     37      -9.0265      2.00000
     38      -8.6533      2.00000
     39      -8.6493      2.00000
     40      -8.3996      2.00000
     41      -8.2037      2.00000
     42      -8.2010      2.00000
     43      -8.0300      2.00000
     44      -8.0278      2.00000
     45      -7.9762      2.00000
     46      -7.9756      2.00000
     47      -7.9402      2.00000
     48      -7.9347      2.00000
     49      -7.7981      2.00000
     50      -7.7790      2.00000
     51      -7.7735      2.00000
     52      -7.7724      2.00000
     53      -7.7712      2.00000
     54      -7.7671      2.00000
     55      -7.7635      2.00000
     56      -7.6948      2.00000
     57      -7.6938      2.00000
     58      -7.6539      2.00000
     59      -7.6523      2.00000
     60      -7.6470      2.00000
     61      -7.6415      2.00000
     62      -7.6308      2.00000
     63      -7.6293      2.00000
     64      -7.4087      2.00000
     65      -7.4002      2.00000
     66      -7.3236      2.00000
     67      -7.3226      2.00000
     68      -7.3198      2.00000
     69      -7.3099      2.00000
     70      -7.0963      2.00000
     71      -7.0248      2.00000
     72      -7.0152      2.00000
     73      -6.9523      2.00000
     74      -6.9468      2.00000
     75      -6.9454      2.00000
     76      -6.9375      2.00000
     77      -6.9097      2.00000
     78      -6.7974      2.00000
     79      -6.7781      2.00000
     80      -6.6906      2.00000
     81      -6.6890      2.00000
     82      -6.6575      2.00000
     83      -6.6428      2.00000
     84      -6.4105      2.00000
     85      -6.4089      2.00000
     86      -6.3993      2.00000
     87      -6.3171      2.00000
     88      -6.3161      2.00000
     89      -6.3150      2.00000
     90      -6.3109      2.00000
     91      -5.9744      2.00000
     92      -5.7488      2.00000
     93      -5.6110      2.00000
     94      -5.5588      2.00000
     95      -5.5558      2.00000
     96      -5.5540      2.00000
     97      -5.5473      2.00000
     98      -5.5144      2.00000
     99      -5.5127      2.00000
    100      -5.5124      2.00000
    101      -5.5075      2.00000
    102      -5.4401      2.00000
    103      -5.4389      2.00000
    104      -5.3406      2.00000
    105      -5.1506      2.00000
    106      -5.0498      2.00000
    107      -5.0446      2.00000
    108      -4.9486      2.00000
    109      -4.9056      2.00000
    110      -4.9031      2.00000
    111      -4.9018      2.00000
    112      -4.8996      2.00000
    113      -4.8886      2.00000
    114      -4.7814      2.00000
    115      -4.7684      2.00000
    116      -4.7627      2.00000
    117      -4.7047      2.00000
    118      -4.7041      2.00000
    119      -4.7037      2.00000
    120      -4.7032      2.00000
    121      -4.5264      2.00000
    122      -4.4983      2.00000
    123      -4.4904      2.00000
    124      -4.4869      2.00000
    125      -4.4865      2.00000
    126      -4.4828      2.00000
    127      -4.4803      2.00000
    128      -4.4377      2.00000
    129      -4.4301      2.00000
    130      -4.4277      2.00000
    131      -4.4254      2.00000
    132      -4.3581      2.00000
    133      -4.3534      2.00000
    134      -4.2531      2.00000
    135      -4.2474      2.00000
    136      -4.0296      2.00000
    137      -3.9355      2.00000
    138      -3.9327      2.00000
    139      -3.7418      2.00000
    140      -3.7326      2.00000
    141      -3.6639      2.00000
    142      -3.6636      2.00000
    143      -3.6625      2.00000
    144      -3.6601      2.00000
    145      -3.6252      2.00000
    146      -3.4062      2.00000
    147      -3.3499      2.00000
    148      -3.2990      2.00000
    149      -3.2940      2.00000
    150      -3.1215      2.00000
    151      -3.1015      2.00000
    152      -3.0970      2.00000
    153      -3.0262      2.00000
    154      -2.9727      2.00000
    155      -2.8641      2.00000
    156      -2.7831      2.00000
    157      -2.7590      2.00000
    158      -2.7538      2.00000
    159      -2.7040      2.00000
    160      -2.6787      2.00000
    161      -2.6746      2.00000
    162      -2.6719      2.00000
    163      -2.6706      2.00000
    164      -2.6270      2.00000
    165      -2.6218      2.00000
    166      -2.6209      2.00000
    167      -2.6168      2.00000
    168      -2.5758      2.00000
    169      -2.3839      2.00000
    170      -2.3795      2.00000
    171      -2.3691      2.00000
    172      -2.3618      2.00000
    173      -2.3284      2.00000
    174      -2.3210      2.00000
    175      -2.2891      2.00000
    176      -2.2789      2.00000
    177      -2.2746      2.00000
    178      -2.2586      2.00000
    179      -2.2092      2.00000
    180      -2.1910      2.00000
    181      -2.1877      2.00000
    182      -2.1565      2.00000
    183      -2.1518      2.00000
    184      -2.0169      2.00000
    185      -2.0113      2.00000
    186      -2.0059      2.00000
    187      -1.9984      2.00000
    188      -1.9574      2.00000
    189      -1.9542      2.00000
    190      -1.9452      2.00000
    191      -1.9419      2.00000
    192      -1.9360      2.00000
    193      -1.9318      2.00000
    194      -1.9256      2.00000
    195      -1.8688      2.00000
    196      -1.8622      2.00000
    197      -1.8596      2.00000
    198      -1.8550      2.00000
    199      -1.8472      2.00000
    200      -1.8454      2.00000
    201      -1.7152      2.00000
    202      -1.7124      2.00000
    203      -1.6827      2.00000
    204      -1.4929      2.00000
    205      -1.4867      2.00000
    206      -1.4778      2.00000
    207      -1.4734      2.00000
    208      -1.4722      2.00000
    209      -1.4714      2.00000
    210      -1.4691      2.00000
    211      -1.4674      2.00000
    212      -1.4418      2.00000
    213      -1.4401      2.00000
    214      -1.4391      2.00000
    215      -1.4388      2.00000
    216      -1.3248      2.00000
    217      -1.3190      2.00000
    218      -1.2696      2.00000
    219      -1.2561      2.00000
    220      -1.1315      2.00000
    221      -1.0893      2.00000
    222      -1.0852      2.00000
    223      -0.8605      2.00000
    224      -0.8588      2.00000
    225      -0.8463      2.00000
    226      -0.8379      2.00000
    227      -0.8371      2.00000
    228      -0.7982      2.00000
    229      -0.7209      2.00000
    230      -0.7199      2.00000
    231      -0.7135      2.00000
    232      -0.7130      2.00000
    233      -0.6495      2.00000
    234      -0.6484      2.00000
    235      -0.5996      2.00000
    236      -0.5024      2.00000
    237      -0.5004      2.00000
    238      -0.4883      2.00000
    239      -0.4880      2.00000
    240      -0.4852      2.00000
    241      -0.4844      2.00000
    242      -0.4708      2.00000
    243      -0.4649      2.00000
    244      -0.4233      2.00000
    245      -0.4224      2.00000
    246      -0.3339      2.00000
    247      -0.2118      2.00000
    248      -0.2096      2.00000
    249      -0.0665      2.00000
    250      -0.0023      2.00000
    251      -0.0021      2.00000
    252       0.0004      2.00000
    253       0.0017      2.00000
    254       0.0235      2.00000
    255       0.0259      2.00000
    256       0.0400      2.00000
    257       0.0488      2.00000
    258       0.1378      2.00000
    259       0.1417      2.00000
    260       0.1447      2.00000
    261       0.2266      2.00000
    262       0.2301      2.00000
    263       0.2465      2.00000
    264       0.2489      2.00000
    265       0.2543      2.00000
    266       0.2550      2.00000
    267       0.4125      2.00000
    268       0.4176      2.00000
    269       0.5600      2.00000
    270       0.5819      2.00000
    271       0.5859      2.00000
    272       0.5885      2.00000
    273       0.5903      2.00000
    274       0.6440      2.00000
    275       0.6477      2.00000
    276       0.6578      2.00000
    277       0.6589      2.00000
    278       0.7716      2.00000
    279       0.7724      2.00000
    280       0.8008      2.00000
    281       0.8049      2.00000
    282       0.8099      2.00000
    283       0.8118      2.00000
    284       0.9841      2.00000
    285       1.0522      2.00000
    286       1.0537      2.00000
    287       1.1149      2.00000
    288       1.1211      2.00000
    289       1.1378      2.00000
    290       1.1398      2.00000
    291       1.1890      2.00000
    292       1.1928      2.00000
    293       1.2000      2.00000
    294       1.2051      2.00000
    295       1.5295      2.00356
    296       1.5422      2.00464
    297       1.7789      2.06921
    298       1.8689      1.92262
    299       2.6749     -0.00003
    300       2.8751     -0.00000
    301       2.8778     -0.00000
    302       2.9001     -0.00000
    303       2.9042     -0.00000
    304       2.9068     -0.00000
    305       2.9994     -0.00000
    306       3.0010     -0.00000
    307       3.0993     -0.00000
    308       3.2529     -0.00000
    309       3.2541     -0.00000
    310       3.4028     -0.00000
    311       3.5573     -0.00000
    312       3.5607     -0.00000
    313       3.5772     -0.00000
    314       3.6033     -0.00000
    315       3.6050     -0.00000
    316       3.7573     -0.00000
    317       3.7605     -0.00000
    318       3.7735     -0.00000
    319       3.7759     -0.00000
    320       3.8305     -0.00000
    321       3.8334     -0.00000
    322       3.8388     -0.00000
    323       3.8400     -0.00000
    324       3.8429     -0.00000
    325       3.8450     -0.00000
    326       3.8955     -0.00000
    327       3.8979     -0.00000
    328       3.9190     -0.00000
    329       3.9739     -0.00000
    330       3.9757     -0.00000
    331       3.9763     -0.00000
    332       3.9765     -0.00000
    333       4.0457     -0.00000
    334       4.0496     -0.00000
    335       4.1525     -0.00000
    336       4.1531     -0.00000
    337       4.2033     -0.00000
    338       4.2045     -0.00000
    339       4.2079     -0.00000
    340       4.2145     -0.00000
    341       4.2209     -0.00000
    342       4.2331     -0.00000
    343       4.2342     -0.00000
    344       4.4343     -0.00000
    345       4.4787     -0.00000
    346       4.4816     -0.00000
    347       4.5170     -0.00000
    348       4.5365     -0.00000
    349       4.5543     -0.00000
    350       4.5595     -0.00000
    351       4.5612     -0.00000
    352       4.5631     -0.00000
    353       4.6593     -0.00000
    354       4.6609     -0.00000
    355       4.7760     -0.00000
    356       4.7983     -0.00000
    357       4.8366     -0.00000
    358       4.8523     -0.00000
    359       4.8544     -0.00000
    360       4.8575     -0.00000
    361       4.8579     -0.00000
    362       4.8590     -0.00000
    363       4.8618     -0.00000
    364       4.9873     -0.00000
    365       5.0040     -0.00000
    366       5.0849     -0.00000
    367       5.0867     -0.00000
    368       5.1196     -0.00000
    369       5.1422     -0.00000
    370       5.2712     -0.00000
    371       5.2774     -0.00000
    372       5.2833     -0.00000
    373       5.3633     -0.00000
    374       5.3650     -0.00000
    375       5.3761     -0.00000
    376       5.4469     -0.00000
    377       5.4470     -0.00000
    378       5.4628     -0.00000
    379       5.4836     -0.00000
    380       5.5200     -0.00000
    381       5.5217     -0.00000
    382       5.5258     -0.00000
    383       5.5311     -0.00000
    384       5.5575     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7473      2.00000
      2     -18.7378      2.00000
      3     -18.7292      2.00000
      4     -18.7218      2.00000
      5     -18.7032      2.00000
      6     -18.7002      2.00000
      7     -18.6916      2.00000
      8     -18.6889      2.00000
      9     -18.6843      2.00000
     10     -18.6828      2.00000
     11     -18.6730      2.00000
     12     -18.6656      2.00000
     13     -18.6054      2.00000
     14     -18.6007      2.00000
     15     -18.5972      2.00000
     16     -18.5968      2.00000
     17     -18.5873      2.00000
     18     -18.5862      2.00000
     19     -18.5757      2.00000
     20     -18.5683      2.00000
     21     -18.5582      2.00000
     22     -18.5484      2.00000
     23     -18.5379      2.00000
     24     -18.5238      2.00000
     25     -16.2685      2.00000
     26     -16.0667      2.00000
     27     -11.3801      2.00000
     28     -11.3398      2.00000
     29      -9.7882      2.00000
     30      -9.3631      2.00000
     31      -9.3584      2.00000
     32      -9.1657      2.00000
     33      -9.1046      2.00000
     34      -9.0975      2.00000
     35      -8.9234      2.00000
     36      -8.9220      2.00000
     37      -8.9192      2.00000
     38      -8.9169      2.00000
     39      -8.6939      2.00000
     40      -8.6912      2.00000
     41      -8.6877      2.00000
     42      -8.6836      2.00000
     43      -8.5486      2.00000
     44      -8.5440      2.00000
     45      -8.2231      2.00000
     46      -8.2177      2.00000
     47      -8.2155      2.00000
     48      -8.2111      2.00000
     49      -7.9828      2.00000
     50      -7.9784      2.00000
     51      -7.8538      2.00000
     52      -7.8519      2.00000
     53      -7.8501      2.00000
     54      -7.8428      2.00000
     55      -7.6434      2.00000
     56      -7.6414      2.00000
     57      -7.6400      2.00000
     58      -7.6369      2.00000
     59      -7.6352      2.00000
     60      -7.6318      2.00000
     61      -7.6294      2.00000
     62      -7.6280      2.00000
     63      -7.4145      2.00000
     64      -7.4075      2.00000
     65      -7.2695      2.00000
     66      -7.2683      2.00000
     67      -7.2656      2.00000
     68      -7.2637      2.00000
     69      -7.2458      2.00000
     70      -7.2430      2.00000
     71      -7.2402      2.00000
     72      -7.2382      2.00000
     73      -6.9518      2.00000
     74      -6.9432      2.00000
     75      -6.9346      2.00000
     76      -6.9230      2.00000
     77      -6.9094      2.00000
     78      -6.7463      2.00000
     79      -6.7416      2.00000
     80      -6.7393      2.00000
     81      -6.7282      2.00000
     82      -6.6870      2.00000
     83      -6.6807      2.00000
     84      -6.6666      2.00000
     85      -6.6601      2.00000
     86      -6.6584      2.00000
     87      -6.6335      2.00000
     88      -6.1512      2.00000
     89      -6.1476      2.00000
     90      -5.9361      2.00000
     91      -5.9302      2.00000
     92      -5.7442      2.00000
     93      -5.7369      2.00000
     94      -5.6106      2.00000
     95      -5.5087      2.00000
     96      -5.5056      2.00000
     97      -5.4984      2.00000
     98      -5.4942      2.00000
     99      -5.4211      2.00000
    100      -5.4203      2.00000
    101      -5.3799      2.00000
    102      -5.3774      2.00000
    103      -5.3673      2.00000
    104      -5.3623      2.00000
    105      -5.1506      2.00000
    106      -4.9565      2.00000
    107      -4.9534      2.00000
    108      -4.9507      2.00000
    109      -4.9166      2.00000
    110      -4.9112      2.00000
    111      -4.8885      2.00000
    112      -4.8872      2.00000
    113      -4.8802      2.00000
    114      -4.7820      2.00000
    115      -4.5018      2.00000
    116      -4.5003      2.00000
    117      -4.4994      2.00000
    118      -4.4974      2.00000
    119      -4.4159      2.00000
    120      -4.4090      2.00000
    121      -4.3928      2.00000
    122      -4.3888      2.00000
    123      -4.1602      2.00000
    124      -4.1592      2.00000
    125      -4.1563      2.00000
    126      -4.1549      2.00000
    127      -4.0830      2.00000
    128      -4.0777      2.00000
    129      -4.0699      2.00000
    130      -4.0642      2.00000
    131      -4.0581      2.00000
    132      -4.0545      2.00000
    133      -4.0276      2.00000
    134      -3.7684      2.00000
    135      -3.7602      2.00000
    136      -3.7511      2.00000
    137      -3.7467      2.00000
    138      -3.5417      2.00000
    139      -3.5393      2.00000
    140      -3.4954      2.00000
    141      -3.4891      2.00000
    142      -3.4833      2.00000
    143      -3.4807      2.00000
    144      -3.4072      2.00000
    145      -3.3506      2.00000
    146      -3.1059      2.00000
    147      -3.1027      2.00000
    148      -3.1012      2.00000
    149      -3.0966      2.00000
    150      -3.0958      2.00000
    151      -3.0938      2.00000
    152      -2.8631      2.00000
    153      -2.7822      2.00000
    154      -2.7681      2.00000
    155      -2.7439      2.00000
    156      -2.7250      2.00000
    157      -2.7092      2.00000
    158      -2.7085      2.00000
    159      -2.7020      2.00000
    160      -2.6982      2.00000
    161      -2.6945      2.00000
    162      -2.5861      2.00000
    163      -2.5820      2.00000
    164      -2.5759      2.00000
    165      -2.5715      2.00000
    166      -2.5687      2.00000
    167      -2.5658      2.00000
    168      -2.5646      2.00000
    169      -2.5621      2.00000
    170      -2.5609      2.00000
    171      -2.3446      2.00000
    172      -2.3290      2.00000
    173      -2.3241      2.00000
    174      -2.3198      2.00000
    175      -2.3161      2.00000
    176      -2.3144      2.00000
    177      -2.3000      2.00000
    178      -2.2400      2.00000
    179      -2.2357      2.00000
    180      -2.2231      2.00000
    181      -2.2179      2.00000
    182      -2.2094      2.00000
    183      -2.2036      2.00000
    184      -2.2008      2.00000
    185      -2.1927      2.00000
    186      -2.1859      2.00000
    187      -2.1754      2.00000
    188      -1.9934      2.00000
    189      -1.9830      2.00000
    190      -1.9217      2.00000
    191      -1.9147      2.00000
    192      -1.9105      2.00000
    193      -1.9062      2.00000
    194      -1.7670      2.00000
    195      -1.7575      2.00000
    196      -1.7412      2.00000
    197      -1.7355      2.00000
    198      -1.7242      2.00000
    199      -1.7237      2.00000
    200      -1.7206      2.00000
    201      -1.7193      2.00000
    202      -1.6819      2.00000
    203      -1.6597      2.00000
    204      -1.6400      2.00000
    205      -1.6373      2.00000
    206      -1.6344      2.00000
    207      -1.6284      2.00000
    208      -1.6247      2.00000
    209      -1.6195      2.00000
    210      -1.6079      2.00000
    211      -1.5879      2.00000
    212      -1.5565      2.00000
    213      -1.5531      2.00000
    214      -1.5496      2.00000
    215      -1.5133      2.00000
    216      -1.5097      2.00000
    217      -1.4727      2.00000
    218      -1.4693      2.00000
    219      -1.4303      2.00000
    220      -1.4272      2.00000
    221      -1.4219      2.00000
    222      -1.4207      2.00000
    223      -1.3028      2.00000
    224      -1.2952      2.00000
    225      -1.2282      2.00000
    226      -1.2222      2.00000
    227      -1.2178      2.00000
    228      -1.2150      2.00000
    229      -1.2138      2.00000
    230      -1.2128      2.00000
    231      -1.0209      2.00000
    232      -1.0207      2.00000
    233      -1.0189      2.00000
    234      -1.0177      2.00000
    235      -0.9270      2.00000
    236      -0.9205      2.00000
    237      -0.7621      2.00000
    238      -0.7584      2.00000
    239      -0.7087      2.00000
    240      -0.7054      2.00000
    241      -0.6927      2.00000
    242      -0.6895      2.00000
    243      -0.5922      2.00000
    244      -0.5896      2.00000
    245      -0.5787      2.00000
    246      -0.5777      2.00000
    247      -0.5707      2.00000
    248      -0.5641      2.00000
    249      -0.5530      2.00000
    250      -0.5455      2.00000
    251      -0.4823      2.00000
    252      -0.4679      2.00000
    253      -0.1913      2.00000
    254      -0.1901      2.00000
    255      -0.1876      2.00000
    256      -0.1872      2.00000
    257      -0.1035      2.00000
    258      -0.1032      2.00000
    259      -0.0971      2.00000
    260      -0.0956      2.00000
    261      -0.0746      2.00000
    262      -0.0501      2.00000
    263      -0.0035      2.00000
    264       0.0000      2.00000
    265       0.0059      2.00000
    266       0.0063      2.00000
    267       0.1115      2.00000
    268       0.1159      2.00000
    269       0.2266      2.00000
    270       0.2307      2.00000
    271       0.2433      2.00000
    272       0.2471      2.00000
    273       0.3662      2.00000
    274       0.3824      2.00000
    275       0.3900      2.00000
    276       0.3987      2.00000
    277       0.4335      2.00000
    278       0.4523      2.00000
    279       0.4877      2.00000
    280       0.4935      2.00000
    281       0.5050      2.00000
    282       0.5107      2.00000
    283       0.7225      2.00000
    284       0.7287      2.00000
    285       0.7417      2.00000
    286       0.7450      2.00000
    287       0.8003      2.00000
    288       0.9841      2.00000
    289       1.0346      2.00000
    290       1.0356      2.00000
    291       1.0401      2.00000
    292       1.0418      2.00000
    293       1.0775      2.00000
    294       1.0797      2.00000
    295       1.0844      2.00000
    296       1.0900      2.00000
    297       1.0924      2.00000
    298       1.0932      2.00000
    299       2.9777     -0.00000
    300       2.9834     -0.00000
    301       3.2153     -0.00000
    302       3.2159     -0.00000
    303       3.6159     -0.00000
    304       3.6260     -0.00000
    305       3.6818     -0.00000
    306       3.6898     -0.00000
    307       3.7147     -0.00000
    308       3.7193     -0.00000
    309       3.7219     -0.00000
    310       3.7235     -0.00000
    311       3.8533     -0.00000
    312       3.8536     -0.00000
    313       3.8547     -0.00000
    314       3.8571     -0.00000
    315       4.1369     -0.00000
    316       4.1471     -0.00000
    317       4.1520     -0.00000
    318       4.1536     -0.00000
    319       4.1600     -0.00000
    320       4.1612     -0.00000
    321       4.1658     -0.00000
    322       4.1706     -0.00000
    323       4.1844     -0.00000
    324       4.1859     -0.00000
    325       4.3335     -0.00000
    326       4.3385     -0.00000
    327       4.3421     -0.00000
    328       4.3463     -0.00000
    329       4.5458     -0.00000
    330       4.5472     -0.00000
    331       4.5521     -0.00000
    332       4.5559     -0.00000
    333       4.6310     -0.00000
    334       4.6313     -0.00000
    335       4.6666     -0.00000
    336       4.6684     -0.00000
    337       4.7855     -0.00000
    338       4.8112     -0.00000
    339       4.8295     -0.00000
    340       4.8361     -0.00000
    341       4.9575     -0.00000
    342       4.9615     -0.00000
    343       4.9661     -0.00000
    344       4.9679     -0.00000
    345       4.9975     -0.00000
    346       5.0038     -0.00000
    347       5.0113     -0.00000
    348       5.0120     -0.00000
    349       5.0968     -0.00000
    350       5.0984     -0.00000
    351       5.2096     -0.00000
    352       5.2476     -0.00000
    353       5.2484     -0.00000
    354       5.2530     -0.00000
    355       5.2559     -0.00000
    356       5.2610     -0.00000
    357       5.2633     -0.00000
    358       5.2659     -0.00000
    359       5.2708     -0.00000
    360       5.3953     -0.00000
    361       5.4646     -0.00000
    362       5.4753     -0.00000
    363       5.4815     -0.00000
    364       5.4836     -0.00000
    365       5.4863     -0.00000
    366       5.4874     -0.00000
    367       5.5105     -0.00000
    368       5.5207     -0.00000
    369       5.5240     -0.00000
    370       5.5383     -0.00000
    371       5.5601     -0.00000
    372       5.5746     -0.00000
    373       5.5797     -0.00000
    374       5.5979     -0.00000
    375       5.6036     -0.00000
    376       5.6252     -0.00000
    377       5.7042     -0.00000
    378       5.7183     -0.00000
    379       5.7287     -0.00000
    380       5.7400     -0.00000
    381       5.7571     -0.00000
    382       5.7619     -0.00000
    383       5.7666     -0.00000
    384       5.7674     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.879  26.342  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 26.342  36.760  -0.000   0.001  -0.000  -0.000   0.001  -0.000
 -0.000  -0.000   4.248   0.000  -0.000   7.919   0.000  -0.000
  0.000   0.001   0.000   4.248  -0.000   0.000   7.919  -0.000
 -0.000  -0.000  -0.000  -0.000   4.247  -0.000  -0.000   7.918
 -0.000  -0.000   7.919   0.000  -0.000  14.772   0.000  -0.000
  0.001   0.001   0.000   7.919  -0.000   0.000  14.773  -0.000
 -0.000  -0.000  -0.000  -0.000   7.918  -0.000  -0.000  14.772
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060  -0.000   0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.880   0.002  -0.005   0.001   0.000   0.001  -0.000
 -0.000   0.002   2.901  -0.004  -0.000  -0.649   0.001  -0.000
  0.001  -0.005  -0.004   2.894   0.001   0.001  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.935  -0.000  -0.000  -0.654
 -0.001   0.000  -0.649   0.001  -0.000   0.153  -0.000   0.000
  0.001   0.001   0.001  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22821.07951-31596.37926 22254.12736    59.89532   -20.00432   108.23776
  Hartree 29900.32509-24090.20152 29667.63457    39.79167   -25.92015    74.36307
  E(xc)   -2179.39517 -2176.33714 -2182.46217     0.07884     0.04524     0.11056
  Local  -60106.48490 48434.70743-59582.86831   -97.77992    49.10273  -179.45319
  n-local  2987.13945  3021.39277  2975.55762     0.84102     0.04792     0.84016
  augment  -403.15805  -403.93289  -377.42132    -0.07698    -0.19786    -0.12314
  Kinetic  6722.52304  6550.67804  6983.99072    -3.21799    -2.87879    -4.36048
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total        4.3799720      2.2784550      0.9094684     -0.4680276      0.1947662     -0.3852540
  in kB        1.9428083      1.0106460      0.4034096     -0.2076013      0.0863918     -0.1708857
  external PRESSURE =       1.1189547 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.482E-01 0.274E+02 0.156E+01   -.337E-01 -.273E+02 -.170E+01   -.314E-01 -.476E-01 0.126E+00   0.189E-05 0.176E-04 0.144E-04
   0.385E-01 -.161E+02 0.161E+01   -.226E-01 0.161E+02 -.147E+01   -.319E-01 0.402E-01 -.127E+00   0.164E-05 -.523E-05 0.314E-04
   0.622E-01 0.272E+02 0.150E+01   -.424E-01 -.271E+02 -.133E+01   -.356E-01 -.454E-01 -.148E+00   -.142E-05 0.252E-04 0.135E-04
   0.375E-01 -.165E+02 0.756E+00   -.174E-01 0.164E+02 -.925E+00   -.356E-01 0.539E-01 0.147E+00   -.882E-06 0.360E-06 0.221E-04
   0.322E+01 -.127E+03 -.215E+01   -.373E+01 0.126E+03 0.481E+01   0.667E+00 0.680E+00 -.257E+01   -.819E-05 0.384E-04 -.437E-04
   0.358E+01 0.143E+03 0.201E+02   -.412E+01 -.142E+03 -.230E+02   0.661E+00 -.116E+01 0.291E+01   -.970E-04 0.270E-03 -.225E-03
   0.577E+01 -.124E+03 0.312E+02   -.616E+01 0.123E+03 -.338E+02   0.575E+00 0.885E+00 0.258E+01   0.271E-04 0.130E-03 0.327E-04
   0.578E+01 0.146E+03 -.157E+02   -.613E+01 -.145E+03 0.183E+02   0.584E+00 -.555E+00 -.246E+01   0.248E-04 -.995E-04 -.121E-03
   0.711E+00 0.124E+03 -.452E+00   -.675E+00 -.124E+03 -.441E+00   -.804E-02 0.118E+00 0.933E+00   -.225E-04 -.211E-04 -.422E-04
   0.459E+00 -.115E+03 0.996E+01   -.436E+00 0.116E+03 -.899E+01   -.111E-01 -.155E+00 -.970E+00   -.240E-05 0.419E-04 -.308E-04
   0.566E+00 0.121E+03 0.757E+01   -.551E+00 -.122E+03 -.655E+01   0.436E-01 -.266E-01 -.107E+01   0.794E-05 -.929E-05 -.206E-04
   0.193E+00 -.117E+03 -.141E+01   -.207E+00 0.118E+03 0.371E+00   0.815E-01 -.647E-01 0.107E+01   0.341E-05 0.733E-04 -.585E-05
   -.328E+00 -.599E+02 0.177E+01   0.308E+00 0.600E+02 -.204E+01   -.162E-01 -.430E+00 0.504E+00   0.181E-06 0.124E-04 -.256E-05
   -.332E+00 0.724E+02 0.316E+01   0.310E+00 -.725E+02 -.293E+01   -.153E-01 0.386E+00 -.452E+00   -.477E-05 -.304E-04 -.117E-05
   -.356E+00 -.579E+02 0.530E+01   0.348E+00 0.581E+02 -.495E+01   -.223E-01 -.602E+00 -.643E+00   0.164E-05 -.101E-04 -.154E-05
   -.295E+00 0.723E+02 -.136E+01   0.279E+00 -.725E+02 0.100E+01   -.187E-01 0.596E+00 0.642E+00   -.273E-05 -.402E-04 -.251E-05
   0.175E-01 0.271E+02 -.679E+00   -.797E-02 -.271E+02 0.504E+00   -.285E-01 -.374E-01 0.151E+00   -.260E-06 0.159E-04 -.331E-04
   0.400E-01 -.142E+02 0.253E+00   -.249E-01 0.141E+02 -.806E-01   -.316E-01 0.411E-01 -.145E+00   0.153E-05 -.191E-04 -.167E-04
   -.221E-02 0.272E+02 -.125E+01   0.118E-01 -.271E+02 0.140E+01   -.279E-01 -.556E-01 -.135E+00   -.583E-06 0.690E-05 -.214E-04
   0.311E-02 -.144E+02 0.113E+01   0.960E-02 0.143E+02 -.129E+01   -.310E-01 0.443E-01 0.146E+00   -.614E-06 -.194E-04 -.151E-04
   0.340E+01 -.116E+03 -.251E+02   -.386E+01 0.115E+03 0.277E+02   0.619E+00 0.710E+00 -.255E+01   0.165E-04 0.461E-04 0.711E-05
   0.432E+01 0.131E+03 0.193E+02   -.482E+01 -.130E+03 -.220E+02   0.645E+00 -.691E+00 0.258E+01   -.413E-05 -.826E-04 0.206E-04
   0.451E+01 -.123E+03 0.911E+01   -.498E+01 0.122E+03 -.117E+02   0.620E+00 0.759E+00 0.257E+01   0.186E-04 0.163E-04 0.386E-04
   0.485E+01 0.135E+03 -.153E+02   -.533E+01 -.134E+03 0.179E+02   0.614E+00 -.757E+00 -.257E+01   0.402E-04 -.106E-03 0.231E-04
   0.355E+00 0.119E+03 -.581E+01   -.347E+00 -.120E+03 0.481E+01   0.831E-02 0.922E-02 0.103E+01   -.304E-05 -.444E-04 0.357E-04
   0.326E+00 -.105E+03 0.503E+01   -.332E+00 0.105E+03 -.399E+01   -.764E-02 0.509E-01 -.111E+01   0.319E-06 -.871E-06 -.239E-04
   0.225E+00 0.121E+03 0.933E+00   -.228E+00 -.122E+03 0.630E-01   0.360E-01 -.225E-01 -.105E+01   0.712E-05 -.746E-04 0.136E-04
   0.219E+00 -.106E+03 -.853E+00   -.210E+00 0.106E+03 -.208E+00   0.402E-01 -.104E+00 0.116E+01   0.225E-05 -.172E-05 -.179E-05
   -.363E+00 -.564E+02 -.366E+01   0.352E+00 0.566E+02 0.329E+01   -.203E-01 -.652E+00 0.672E+00   -.505E-07 -.857E-05 -.161E-04
   -.358E+00 0.698E+02 0.231E+01   0.344E+00 -.700E+02 -.198E+01   -.188E-01 0.548E+00 -.590E+00   -.879E-06 0.138E-04 -.283E-05
   -.465E+00 -.576E+02 -.788E+00   0.449E+00 0.578E+02 0.113E+01   -.151E-01 -.614E+00 -.624E+00   0.139E-06 0.135E-04 -.127E-05
   -.416E+00 0.698E+02 -.866E+00   0.380E+00 -.700E+02 0.514E+00   -.874E-02 0.637E+00 0.652E+00   0.806E-06 0.261E-04 -.728E-05
   0.459E-01 0.273E+02 -.977E+00   -.297E-01 -.272E+02 0.804E+00   -.335E-01 -.429E-01 0.160E+00   0.124E-05 -.110E-04 0.502E-05
   0.148E-01 -.159E+02 -.175E+01   -.215E-02 0.158E+02 0.193E+01   -.302E-01 0.396E-01 -.153E+00   0.444E-06 0.465E-05 -.147E-06
   0.311E-01 0.272E+02 -.148E+00   -.188E-01 -.271E+02 0.318E+00   -.309E-01 -.269E-01 -.152E+00   0.529E-06 -.101E-04 0.253E-04
   -.956E-02 -.153E+02 -.198E+01   0.215E-01 0.152E+02 0.182E+01   -.290E-01 0.399E-01 0.151E+00   0.139E-05 -.823E-07 -.231E-04
   0.451E+01 -.139E+03 -.269E+02   -.501E+01 0.138E+03 0.295E+02   0.643E+00 0.812E+00 -.258E+01   0.845E-05 0.327E-04 -.998E-05
   0.477E+01 0.143E+03 0.113E+02   -.527E+01 -.142E+03 -.139E+02   0.632E+00 -.745E+00 0.263E+01   0.111E-05 -.409E-04 0.222E-04
   0.507E+01 -.142E+03 0.172E+02   -.551E+01 0.142E+03 -.198E+02   0.585E+00 0.799E+00 0.256E+01   0.148E-05 -.319E-04 -.315E-04
   0.507E+01 0.140E+03 -.263E+02   -.553E+01 -.139E+03 0.290E+02   0.615E+00 -.786E+00 -.263E+01   0.809E-05 -.224E-04 0.495E-04
   0.718E+00 0.126E+03 -.629E+01   -.694E+00 -.126E+03 0.527E+01   0.298E-01 -.605E-01 0.106E+01   -.412E-05 -.109E-03 0.223E-04
   0.288E+00 -.113E+03 -.175E+01   -.283E+00 0.114E+03 0.280E+01   0.170E-01 -.476E-01 -.111E+01   0.143E-05 0.915E-04 0.199E-04
   0.663E+00 0.126E+03 0.418E+01   -.641E+00 -.126E+03 -.314E+01   -.227E-02 0.331E-01 -.108E+01   0.120E-05 -.974E-04 -.228E-04
   0.565E-01 -.111E+03 -.107E+02   -.730E-01 0.111E+03 0.967E+01   0.401E-01 -.110E-01 0.108E+01   0.536E-05 0.672E-04 0.517E-04
   -.366E+00 -.618E+02 -.419E+01   0.352E+00 0.620E+02 0.385E+01   -.185E-01 -.585E+00 0.632E+00   0.873E-06 0.651E-04 0.629E-05
   -.417E+00 0.717E+02 0.188E+00   0.381E+00 -.719E+02 0.159E+00   -.784E-02 0.613E+00 -.637E+00   -.255E-05 -.592E-04 0.945E-05
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   -.336E+02 -.105E+02 0.494E+01   0.348E+02 0.835E+01 -.511E+01   -.147E+01 0.245E+01 0.205E+00   -.715E-05 -.254E-03 -.193E-04
   0.102E+02 -.982E+02 -.790E+01   -.126E+02 0.989E+02 -.159E+01   0.219E+01 -.509E+00 0.959E+01   0.147E-03 -.654E-03 -.301E-03
   -.623E+01 -.830E+02 0.101E+02   0.776E+01 0.827E+02 -.177E+01   -.189E+01 0.421E+00 -.907E+01   0.103E-03 -.288E-03 -.229E-03
   0.169E+01 -.104E+03 -.126E+03   -.173E+01 0.107E+03 0.128E+03   -.849E-01 -.256E+01 -.219E+01   0.855E-05 0.132E-03 -.654E-03
   0.202E+02 -.476E+02 -.117E+03   -.207E+02 0.447E+02 0.119E+03   0.230E+00 0.266E+01 -.203E+01   0.113E-04 -.119E-02 -.468E-03
   0.206E+02 -.941E+02 0.112E+03   -.213E+02 0.968E+02 -.114E+03   0.405E+00 -.276E+01 0.227E+01   0.288E-04 0.469E-03 0.235E-03
   0.383E+02 -.406E+02 0.122E+03   -.394E+02 0.380E+02 -.124E+03   0.790E+00 0.252E+01 0.243E+01   0.190E-04 -.905E-03 0.997E-04
 -----------------------------------------------------------------------------------------------
   0.651E+03 -.741E-01 -.315E+01   0.568E-13 -.236E-11 0.426E-13   -.651E+03 0.308E+00 0.319E+01   0.627E-02 -.701E-02 -.255E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.016686      0.010114     -0.008612
      0.00000     12.39458      3.05075        -0.015716     -0.005195      0.011648
      1.93346     10.46111      5.78509        -0.015579      0.008686      0.018827
      1.93346     12.39458      1.68358        -0.015249     -0.004315     -0.022277
     -0.07089     18.05883      4.44085         0.158644      0.087399      0.089600
     -0.06586      4.78758      3.02473         0.119935     -0.324515      0.025502
      1.85812     18.06088      5.77351         0.190073      0.015627     -0.014178
      1.85996      4.78978      1.69008         0.230953      0.171227      0.078666
     -0.05779      6.66189      4.44071         0.027679     -0.200279      0.039383
     -0.05378     16.18628      3.02427         0.011908      0.217308     -0.002315
      1.87333      6.67713      5.77014         0.059353     -0.366091     -0.052782
      1.87721     16.18191      1.70063         0.067873      0.296310      0.038971
      0.00000     14.32804      4.41792        -0.035824     -0.312695      0.237037
      0.00000      8.52765      3.05075        -0.037452      0.291371     -0.230681
      1.93346     14.32804      5.78509        -0.030346     -0.408008     -0.292106
      1.93346      8.52765      1.68358        -0.034709      0.403883      0.282682
      0.00000     10.46111      9.88659        -0.018664      0.005173     -0.023974
      0.00000     12.39458      8.51942        -0.016182     -0.008512      0.026990
      1.93346     10.46111     11.25376        -0.018031      0.004028      0.022488
      1.93346     12.39458      7.15225        -0.018043     -0.006559     -0.021439
     -0.08184     18.06715      9.90245         0.153580      0.010576      0.045484
     -0.07975      4.78420      8.50822         0.152057      0.012944     -0.072381
      1.85030     18.07369     11.23620         0.151201      0.002876     -0.046258
      1.85133      4.78037      7.16921         0.130862      0.021438      0.051519
     -0.05525      6.67823      9.91124         0.017471     -0.354666      0.028582
     -0.05252     16.17421      8.50136        -0.012590      0.370856     -0.076244
      1.87779      6.67425     11.23860         0.033652     -0.338042     -0.052663
      1.87982     16.17608      7.17329         0.049556      0.300065      0.099246
      0.00000     14.32804      9.88659        -0.031610     -0.428917      0.305043
      0.00000      8.52765      8.51942        -0.033215      0.383043     -0.260450
      1.93346     14.32804     11.25376        -0.030206     -0.403512     -0.285852
      1.93346      8.52765      7.15225        -0.044560      0.420131      0.300193
      0.00000     10.46111     15.35526        -0.017086      0.005232     -0.013735
      0.00000     12.39458     13.98809        -0.017324     -0.005932      0.021533
      1.93346     10.46111      0.31642        -0.018421      0.018460      0.018053
      1.93346     12.39458     12.62092        -0.016764     -0.007273     -0.011575
     -0.08022     18.06411     15.36829         0.146095      0.045990      0.011574
     -0.07934      4.78243     13.96967         0.135360     -0.027882     -0.020140
      1.85162     18.06850      0.29602         0.141687      0.034833     -0.040111
      1.85368      4.77797     12.63780         0.154263     -0.014663      0.036029
     -0.06227      6.67763     15.37350         0.053857     -0.379139      0.046029
     -0.05383     16.17568     13.96484         0.021793      0.334947     -0.059837
      1.87568      6.68249      0.29038         0.019548     -0.346500     -0.040340
      1.87880     16.18067     12.63648         0.023900      0.323770      0.053866
      0.00000     14.32804     15.35526        -0.031821     -0.403685      0.287553
      0.00000      8.52765     13.98809        -0.044404      0.407725     -0.290045
      1.93346     14.32804      0.31642        -0.039321     -0.378207     -0.289767
      1.93346      8.52765     12.62092        -0.033129      0.383436      0.308197
      3.86693     10.46111      4.41792        -0.018368      0.019638     -0.030705
      3.86693     12.39458      3.05075        -0.017712     -0.007116      0.029322
      5.80039     10.46111      5.78509        -0.018712      0.005724      0.016946
      5.80039     12.39458      1.68358        -0.018645     -0.003661     -0.019793
      3.78720     18.06128      4.44100         0.156217      0.014514     -0.045375
      3.78777      4.79468      3.03088         0.099143     -0.024823      0.044929
      5.72898     18.06545      5.75700         0.029921      0.057485      0.050462
      5.72464      4.78348      1.71647         0.098946      0.011068     -0.041902
      3.80411      6.68343      4.43738         0.056900     -0.392522      0.093460
      3.80828     16.17477      3.03414         0.045754      0.376851     -0.089834
      5.74025      6.66858      5.76820         0.009589     -0.311978     -0.038324
      5.74307     16.18697      1.70395         0.004079      0.255250      0.022638
      3.86693     14.32804      4.41792        -0.031831     -0.428405      0.293062
      3.86693      8.52765      3.05075        -0.032255      0.442555     -0.298590
      5.80039     14.32804      5.78509        -0.036724     -0.328739     -0.245536
      5.80039      8.52765      1.68358        -0.032199      0.362457      0.266857
      3.86693     10.46111      9.88659        -0.016304      0.007607     -0.022956
      3.86693     12.39458      8.51942        -0.017487     -0.005887      0.022668
      5.80039     10.46111     11.25376        -0.017320      0.001203      0.021705
      5.80039     12.39458      7.15225        -0.015968     -0.004056     -0.019445
      3.78540     18.07427      9.90670         0.143186      0.049018      0.004395
      3.78222      4.77984      8.50675         0.157211     -0.051278     -0.026880
      5.72149     18.07230     11.23553         0.112981      0.036784     -0.041176
      5.71929      4.77965      7.18006         0.114306     -0.021681      0.011309
      3.80846      6.67818      9.90620         0.035831     -0.378549      0.060342
      3.80968     16.17667      8.50765         0.046844      0.396847     -0.110503
      5.74204      6.67145     11.23668         0.033725     -0.315141     -0.041436
      5.74355     16.18685      7.17477         0.039745      0.243385      0.050317
      3.86693     14.32804      9.88659        -0.029289     -0.440369      0.317756
      3.86693      8.52765      8.51942        -0.033315      0.394078     -0.284307
      5.80039     14.32804     11.25376        -0.037251     -0.379229     -0.272417
      5.80039      8.52765      7.15225        -0.023647      0.357315      0.258011
      3.86693     10.46111     15.35526        -0.017195      0.006983     -0.012594
      3.86693     12.39458     13.98809        -0.016893     -0.005111      0.021100
      5.80039     10.46111      0.31642        -0.017108      0.012981      0.012366
      5.80039     12.39458     12.62092        -0.016050     -0.007334     -0.011930
      3.78533     18.06720     15.37393         0.151047      0.066516     -0.012912
      3.78633      4.78425     13.97167         0.136730     -0.066217     -0.014389
      5.72198     18.06975      0.29342         0.129927      0.041198     -0.030608
      5.71946      4.77888     12.64165         0.156024     -0.028307      0.012650
      3.80965      6.68342     15.37171         0.056348     -0.432778      0.080747
      3.80910     16.17770     13.97008         0.047744      0.342534     -0.078171
      5.74150      6.66847      0.30154         0.021829     -0.297372     -0.063847
      5.74341     16.18146     12.64023         0.019734      0.315253      0.043400
      3.86693     14.32804     15.35526        -0.034296     -0.409197      0.300080
      3.86693      8.52765     13.98809        -0.023090      0.453867     -0.322641
      5.80039     14.32804      0.31642        -0.028982     -0.330709     -0.258738
      5.80039      8.52765     12.62092        -0.034846      0.368739      0.283071
      7.15453     24.96781      8.64736         0.901486     -0.064264      0.122463
      0.06795      3.25434      3.75392         0.876733      0.789776      0.011817
      2.02155      3.30614      0.90531        -1.026332     -0.857061      0.111147
      0.07179      3.29202      9.28419        -0.196514     -0.253048     -0.013855
      1.99998      3.29981      6.36840        -0.212806     -0.224658      0.047470
      0.06903      3.29058     14.75216        -0.021873     -0.062583     -0.030598
      2.00763      3.28478     11.86028        -0.105781     -0.123356      0.048762
      3.93191      3.30104      3.81045        -0.053124     -0.092668     -0.042933
      5.85995      3.27926      0.96154        -0.359401     -0.386908      0.008412
      3.93869      3.28417      9.28207         0.074417      0.027247     -0.044585
      5.88031      3.28238      6.41303        -0.151644     -0.155132      0.049015
      3.94185      3.28709     14.74775         0.097326      0.062623     -0.044627
      5.87577      3.28115     11.87280        -0.079459     -0.098051      0.043494
      0.06992     19.57180      3.70438        -0.014602      0.126095     -0.031582
      2.02633     19.54676      6.56168        -0.035564      0.078053     -0.040061
      0.06488     19.54996      9.10774        -0.065862      0.151812      0.021837
      2.00404     19.55741     12.02846        -0.142274      0.208346     -0.035397
      0.06690     19.55631     14.58686         0.027690      0.045296      0.043307
      1.99969     19.55888      1.07825        -0.070244      0.126921     -0.028442
      3.93096     19.54991      3.65258         0.069722      0.005357      0.045067
      5.86191     19.57764      6.50147        -0.053286      0.129681     -0.037458
      3.94244     19.56783      9.12573         0.091729     -0.026910      0.060818
      5.87179     19.57039     12.00541        -0.093492      0.140621     -0.045249
      3.93493     19.56022     14.59154         0.138643     -0.056640      0.051176
      5.88077     19.56656      1.06019        -0.024733      0.081332     -0.043848
      7.02755      2.71219      3.63933        -0.986399     -0.612945      0.044141
      1.20585      2.73654      1.00291         0.857974      0.638433     -0.316706
      7.01272      2.72425      9.21717         0.080058      0.169544      0.192208
      1.21016      2.72777      6.43667         0.075972      0.164541     -0.197033
      7.00777      2.73231     14.70260        -0.102255      0.038440      0.173859
      1.20409      2.73390     11.89460        -0.022478      0.086963     -0.194885
      3.12672      2.75459      3.78254        -0.075838      0.062393      0.195931
      5.03539      2.74437      0.94942         0.289421      0.332909     -0.169130
      3.13773      2.73703      9.26295        -0.207328     -0.030756      0.191181
      5.06762      2.74192      6.41161         0.028557      0.124516     -0.198281
      3.13939      2.74273     14.72784        -0.224459     -0.039220      0.187295
      5.06806      2.73690     11.88827        -0.052197      0.073414     -0.189790
      7.00902     20.12513      3.79802        -0.093068     -0.007229     -0.177020
      1.24560     20.12279      6.49753        -0.124897     -0.007249      0.185710
      7.02146     20.13115      9.19099        -0.040996     -0.079585     -0.177031
      1.21635     20.13058     11.96914         0.019667     -0.137137      0.188943
      7.00429     20.11158     14.62839        -0.142272     -0.019601     -0.176018
      1.20371     20.11724      1.02514        -0.067925     -0.057598      0.184508
      3.12915     20.09564      3.68188        -0.197139      0.031003     -0.188167
      5.03332     20.08996      6.53439        -0.029101     -0.115073      0.176683
      3.13555     20.10673      9.12016        -0.208369      0.019347     -0.192759
      5.05900     20.10859     11.99206        -0.022540     -0.095451      0.192003
      3.13338     20.10433     14.61063        -0.257973      0.057783     -0.186539
      5.07294     20.10797      1.04594        -0.102355     -0.021917      0.198824
      6.37343     27.06599     10.52870         0.071823     -0.200759      0.084141
      5.68051     26.09406     11.85900         0.095234      0.008584     -0.227059
      7.44674     26.27058     11.71986        -0.022985     -0.081000     -0.079031
      7.24429     23.43146     11.62114         0.009707      0.064342     -0.059439
      5.52178     23.85188     11.78549         0.136366     -0.036717     -0.267985
      6.06953     22.87795     10.38632         0.111374      0.215958      0.145536
      6.13961     27.19083      7.08541         0.018933     -0.122467     -0.110231
      6.79043     26.46972      5.59519         0.230200     -0.098705     -0.176589
      5.05704     26.32255      5.95740         0.115728      0.037315      0.127235
      4.90198     24.07226      5.88817         0.098878     -0.057132      0.119372
      6.60044     23.70440      5.51444         0.220091      0.081589     -0.148765
      5.84543     22.99678      6.96200         0.040425      0.143763     -0.132260
      0.32567     26.19408      8.61933        -0.320834     -0.301848      0.023024
      0.16994     23.64451      8.54103        -0.277421      0.318857      0.036534
      6.52609     24.95433     10.27515        -0.148598      0.146207      0.098942
      6.28563     25.06773      7.15647        -0.365167      0.145078     -0.747958
      6.51547     26.14584     11.12645        -0.125343      0.126763     -0.105962
      6.34360     23.72830     11.04297        -0.243863     -0.245312     -0.058322
      6.07019     26.31899      6.41051        -0.278987     -0.039891      0.694463
      5.90254     23.90925      6.33917        -0.257019     -0.084276      0.670761
 -----------------------------------------------------------------------------------
    total drift:                               -0.045436      0.227184      0.038759


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -897.0199303089 eV

  energy  without entropy=     -897.0343006978  energy(sigma->0) =     -897.02472044
 
 d Force = 0.2861874E+00[ 0.234E+00, 0.338E+00]  d Energy = 0.2844401E+00 0.175E-02
 d Force =-0.7100581E+02[-0.695E+02,-0.726E+02]  d Ewald  =-0.7101413E+02 0.831E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.284440  1 .order   -0.286187   -0.338411   -0.233964
  (g-gl).g = 0.155E+01      g.g   = 0.144E+01  gl.gl    = 0.147E+01
 g(Force)  = 0.144E+01   g(Stress)= 0.000E+00 ortho     =-0.215E-01
 gamma     =   1.05249
 trial     =   0.23846
 opt step  =   0.77262  (harmonic =   0.77262) maximal distance =0.14955045
 next E    =  -897.283720   (d E  =  -0.54823)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2826552E+00  (-0.1495288E+02)
 number of electron     595.9999860 magnetization 
 augmentation part       -4.7451768 magnetization 

  free energy =  -0.896737269016E+03  energy without entropy=  -0.896752509761E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5440112E+00  (-0.5670743E+00)
 number of electron     595.9999862 magnetization 
 augmentation part       -4.7432584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0146
  1.0146

  free energy =  -0.897281280231E+03  energy without entropy=  -0.897296177952E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1327199E-01  (-0.1209995E-01)
 number of electron     595.9999862 magnetization 
 augmentation part       -4.7314332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5635
  1.0160  2.1110

  free energy =  -0.897294552220E+03  energy without entropy=  -0.897309366761E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2055886E-01  (-0.1100809E-01)
 number of electron     595.9999862 magnetization 
 augmentation part       -4.7915446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3396
  2.2617  0.8785  0.8785

  free energy =  -0.897315111075E+03  energy without entropy=  -0.897329870451E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1813698E-02  (-0.1971001E-02)
 number of electron     595.9999862 magnetization 
 augmentation part       -4.7812371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3362
  2.4617  0.9022  0.9905  0.9905

  free energy =  -0.897313297377E+03  energy without entropy=  -0.897328012479E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8366961E-03  (-0.1072383E-02)
 number of electron     595.9999862 magnetization 
 augmentation part       -4.7556718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3325
  2.5530  1.0834  1.0834  0.9714  0.9714

  free energy =  -0.897314134073E+03  energy without entropy=  -0.897328862151E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.4625559E-03  (-0.5825997E-04)
 number of electron     595.9999862 magnetization 
 augmentation part       -4.7564259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3868
  2.6328  1.7040  1.1404  0.8741  0.9847  0.9847

  free energy =  -0.897314596629E+03  energy without entropy=  -0.897329336720E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.4856823E-03  (-0.3859107E-04)
 number of electron     595.9999862 magnetization 
 augmentation part       -4.7584156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3554
  2.6838  1.7753  0.9573  0.9573  1.2003  0.9567  0.9567

  free energy =  -0.897315082312E+03  energy without entropy=  -0.897329824403E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2115867E-03  (-0.6446339E-05)
 number of electron     595.9999862 magnetization 
 augmentation part       -4.7586568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3914
  2.6658  2.0812  0.9871  0.9871  1.2340  1.2340  0.9708  0.9708

  free energy =  -0.897315293898E+03  energy without entropy=  -0.897330035186E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.1813904E-03  (-0.6358621E-05)
 number of electron     595.9999862 magnetization 
 augmentation part       -4.7582036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3534
  2.7584  2.1404  0.9798  0.9798  1.2267  1.2267  0.8957  0.9865  0.9865

  free energy =  -0.897315475289E+03  energy without entropy=  -0.897330216330E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.8822192E-04  (-0.1748772E-05)
 number of electron     595.9999862 magnetization 
 augmentation part       -4.7580480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4189
  2.6839  2.5408  1.4161  1.4161  0.9326  0.9326  1.0204  1.0204  1.1132  1.1132

  free energy =  -0.897315563511E+03  energy without entropy=  -0.897330303551E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.8785255E-04  (-0.2312702E-05)
 number of electron     595.9999862 magnetization 
 augmentation part       -4.7575739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4818
  3.5556  2.5828  1.8187  1.1302  1.1302  0.9770  0.9770  1.2030  1.0992  0.9129
  0.9129

  free energy =  -0.897315651363E+03  energy without entropy=  -0.897330390990E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.5776237E-04  (-0.1674486E-05)
 number of electron     595.9999862 magnetization 
 augmentation part       -4.7576821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5005
  3.7426  2.6169  2.0157  1.1692  1.1692  0.9839  0.9839  1.2365  1.2365  0.9693
  0.9413  0.9413

  free energy =  -0.897315709126E+03  energy without entropy=  -0.897330448759E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2221239E-04  (-0.6524434E-06)
 number of electron     595.9999862 magnetization 
 augmentation part       -4.7580628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5326
  4.1242  2.6270  2.0453  1.2980  1.2980  0.9802  0.9802  1.2559  1.2559  1.1352
  1.1352  0.8942  0.8942

  free energy =  -0.897315731338E+03  energy without entropy=  -0.897330470517E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.2599895E-04  (-0.1268643E-05)
 number of electron     595.9999862 magnetization 
 augmentation part       -4.7582001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5223
  4.2173  2.6921  1.8824  1.8824  1.1815  1.1815  0.9837  0.9837  1.2650  1.2650
  1.0588  0.9035  0.9080  0.9080

  free energy =  -0.897315757337E+03  energy without entropy=  -0.897330496511E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(  16)  ---------------------------------------



 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.7052178E-05  (-0.2841255E-06)
 number of electron     595.9999862 magnetization 
 augmentation part       -4.7582001 magnetization 

  free energy =  -0.897315764389E+03  energy without entropy=  -0.897330503497E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.1867       2 -87.1862       3 -87.1806       4 -87.1810       5 -87.3610
       6 -87.3727       7 -87.3510       8 -87.3488       9 -87.0997      10 -87.0915
      11 -87.0800      12 -87.0808      13 -87.1751      14 -87.1783      15 -87.1671
      16 -87.1670      17 -87.1804      18 -87.1812      19 -87.1846      20 -87.1800
      21 -87.3666      22 -87.3659      23 -87.3607      24 -87.3640      25 -87.0848
      26 -87.0818      27 -87.0837      28 -87.0728      29 -87.1659      30 -87.1665
      31 -87.1670      32 -87.1660      33 -87.1809      34 -87.1807      35 -87.1792
      36 -87.1823      37 -87.3628      38 -87.3680      39 -87.3635      40 -87.3733
      41 -87.0860      42 -87.0806      43 -87.0753      44 -87.0809      45 -87.1673
      46 -87.1669      47 -87.1672      48 -87.1707      49 -87.1804      50 -87.1802
      51 -87.1832      52 -87.1840      53 -87.3382      54 -87.3482      55 -87.3522
      56 -87.3654      57 -87.0733      58 -87.0694      59 -87.0854      60 -87.0832
      61 -87.1653      62 -87.1669      63 -87.1724      64 -87.1725      65 -87.1841
      66 -87.1832      67 -87.1812      68 -87.1832      69 -87.3683      70 -87.3671
      71 -87.3720      72 -87.3584      73 -87.0861      74 -87.0789      75 -87.0858
      76 -87.0820      77 -87.1658      78 -87.1717      79 -87.1683      80 -87.1705
      81 -87.1815      82 -87.1814      83 -87.1839      84 -87.1818      85 -87.3631
      86 -87.3737      87 -87.3581      88 -87.3666      89 -87.0854      90 -87.0820
      91 -87.0902      92 -87.0877      93 -87.1676      94 -87.1656      95 -87.1706
      96 -87.1654      97 -87.3559      98 -74.4149      99 -74.4432     100 -74.4237
     101 -74.4270     102 -74.3865     103 -74.4136     104 -74.4070     105 -74.4031
     106 -74.4007     107 -74.4055     108 -74.3913     109 -74.3984     110 -74.4012
     111 -74.4524     112 -74.4160     113 -74.4245     114 -74.3928     115 -74.4136
     116 -74.3875     117 -74.4110     118 -74.4185     119 -74.4220     120 -74.3947
     121 -74.3930     122 -38.3479     123 -38.3454     124 -38.5631     125 -38.5341
     126 -38.6093     127 -38.5321     128 -38.6227     129 -38.4216     130 -38.6612
     131 -38.5223     132 -38.6629     133 -38.5289     134 -38.5375     135 -38.5525
     136 -38.6203     137 -38.5404     138 -38.6198     139 -38.5483     140 -38.6374
     141 -38.5730     142 -38.6626     143 -38.5456     144 -38.6800     145 -38.5405
     146 -35.8569     147 -35.7040     148 -35.5345     149 -35.4759     150 -35.6539
     151 -35.8170     152 -36.2242     153 -35.8180     154 -35.6536     155 -35.6327
     156 -35.7501     157 -36.2143     158 -34.2551     159 -34.2299     160 -66.9920
     161 -67.0082     162 -53.0516     163 -53.0498     164 -53.0470     165 -53.0375
 
 
 
 E-fermi :   1.9886     XC(G=0):  -6.8175     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8631      2.00000
      2     -18.8404      2.00000
      3     -18.8069      2.00000
      4     -18.7945      2.00000
      5     -18.7831      2.00000
      6     -18.7735      2.00000
      7     -18.7157      2.00000
      8     -18.7117      2.00000
      9     -18.7047      2.00000
     10     -18.7025      2.00000
     11     -18.6903      2.00000
     12     -18.6901      2.00000
     13     -18.6889      2.00000
     14     -18.6824      2.00000
     15     -18.6807      2.00000
     16     -18.6725      2.00000
     17     -18.6710      2.00000
     18     -18.6656      2.00000
     19     -18.6633      2.00000
     20     -18.6473      2.00000
     21     -18.6205      2.00000
     22     -18.6185      2.00000
     23     -18.6053      2.00000
     24     -18.5512      2.00000
     25     -16.3327      2.00000
     26     -16.1112      2.00000
     27     -11.4803      2.00000
     28     -11.3612      2.00000
     29      -9.8817      2.00000
     30      -9.7166      2.00000
     31      -9.6150      2.00000
     32      -9.4139      2.00000
     33      -9.4136      2.00000
     34      -9.1727      2.00000
     35      -9.1710      2.00000
     36      -9.1195      2.00000
     37      -9.0252      2.00000
     38      -8.6567      2.00000
     39      -8.6519      2.00000
     40      -8.4171      2.00000
     41      -8.2338      2.00000
     42      -8.2248      2.00000
     43      -8.0283      2.00000
     44      -8.0269      2.00000
     45      -8.0129      2.00000
     46      -8.0091      2.00000
     47      -7.9409      2.00000
     48      -7.9349      2.00000
     49      -7.8476      2.00000
     50      -7.7931      2.00000
     51      -7.7863      2.00000
     52      -7.7820      2.00000
     53      -7.7771      2.00000
     54      -7.7757      2.00000
     55      -7.7692      2.00000
     56      -7.6966      2.00000
     57      -7.6944      2.00000
     58      -7.6809      2.00000
     59      -7.6765      2.00000
     60      -7.6698      2.00000
     61      -7.6612      2.00000
     62      -7.6387      2.00000
     63      -7.6371      2.00000
     64      -7.4403      2.00000
     65      -7.4375      2.00000
     66      -7.3654      2.00000
     67      -7.3642      2.00000
     68      -7.3505      2.00000
     69      -7.3473      2.00000
     70      -7.1566      2.00000
     71      -7.0721      2.00000
     72      -7.0686      2.00000
     73      -6.9986      2.00000
     74      -6.9971      2.00000
     75      -6.9852      2.00000
     76      -6.9826      2.00000
     77      -6.9688      2.00000
     78      -6.8710      2.00000
     79      -6.8379      2.00000
     80      -6.7867      2.00000
     81      -6.7727      2.00000
     82      -6.7427      2.00000
     83      -6.7117      2.00000
     84      -6.4470      2.00000
     85      -6.4414      2.00000
     86      -6.4343      2.00000
     87      -6.3453      2.00000
     88      -6.3447      2.00000
     89      -6.3407      2.00000
     90      -6.3388      2.00000
     91      -5.9752      2.00000
     92      -5.7380      2.00000
     93      -5.6800      2.00000
     94      -5.5755      2.00000
     95      -5.5715      2.00000
     96      -5.5676      2.00000
     97      -5.5663      2.00000
     98      -5.5274      2.00000
     99      -5.5258      2.00000
    100      -5.5245      2.00000
    101      -5.5224      2.00000
    102      -5.4580      2.00000
    103      -5.4536      2.00000
    104      -5.3262      2.00000
    105      -5.1524      2.00000
    106      -5.0396      2.00000
    107      -5.0318      2.00000
    108      -4.9436      2.00000
    109      -4.9069      2.00000
    110      -4.9065      2.00000
    111      -4.9048      2.00000
    112      -4.9038      2.00000
    113      -4.9025      2.00000
    114      -4.7698      2.00000
    115      -4.7685      2.00000
    116      -4.7657      2.00000
    117      -4.7002      2.00000
    118      -4.6998      2.00000
    119      -4.6992      2.00000
    120      -4.6988      2.00000
    121      -4.5028      2.00000
    122      -4.4955      2.00000
    123      -4.4911      2.00000
    124      -4.4876      2.00000
    125      -4.4848      2.00000
    126      -4.4818      2.00000
    127      -4.4797      2.00000
    128      -4.4330      2.00000
    129      -4.4279      2.00000
    130      -4.4237      2.00000
    131      -4.4210      2.00000
    132      -4.3343      2.00000
    133      -4.3297      2.00000
    134      -4.2672      2.00000
    135      -4.2601      2.00000
    136      -4.0752      2.00000
    137      -3.9586      2.00000
    138      -3.9535      2.00000
    139      -3.6971      2.00000
    140      -3.6880      2.00000
    141      -3.6816      2.00000
    142      -3.6791      2.00000
    143      -3.6645      2.00000
    144      -3.6640      2.00000
    145      -3.6357      2.00000
    146      -3.4103      2.00000
    147      -3.2886      2.00000
    148      -3.2846      2.00000
    149      -3.2645      2.00000
    150      -3.1811      2.00000
    151      -3.1531      2.00000
    152      -3.1469      2.00000
    153      -3.0385      2.00000
    154      -3.0111      2.00000
    155      -2.9928      2.00000
    156      -2.8118      2.00000
    157      -2.7821      2.00000
    158      -2.7783      2.00000
    159      -2.7314      2.00000
    160      -2.7241      2.00000
    161      -2.7228      2.00000
    162      -2.7222      2.00000
    163      -2.7168      2.00000
    164      -2.6731      2.00000
    165      -2.6723      2.00000
    166      -2.6704      2.00000
    167      -2.6653      2.00000
    168      -2.4689      2.00000
    169      -2.4350      2.00000
    170      -2.4265      2.00000
    171      -2.4211      2.00000
    172      -2.4204      2.00000
    173      -2.3931      2.00000
    174      -2.3288      2.00000
    175      -2.3278      2.00000
    176      -2.3184      2.00000
    177      -2.3000      2.00000
    178      -2.2965      2.00000
    179      -2.2905      2.00000
    180      -2.2877      2.00000
    181      -2.2679      2.00000
    182      -2.2647      2.00000
    183      -2.2432      2.00000
    184      -2.0791      2.00000
    185      -2.0663      2.00000
    186      -2.0634      2.00000
    187      -2.0528      2.00000
    188      -1.9969      2.00000
    189      -1.9912      2.00000
    190      -1.9810      2.00000
    191      -1.9742      2.00000
    192      -1.9642      2.00000
    193      -1.9623      2.00000
    194      -1.9600      2.00000
    195      -1.9104      2.00000
    196      -1.9015      2.00000
    197      -1.8906      2.00000
    198      -1.8867      2.00000
    199      -1.8727      2.00000
    200      -1.8642      2.00000
    201      -1.7171      2.00000
    202      -1.7136      2.00000
    203      -1.7114      2.00000
    204      -1.5200      2.00000
    205      -1.5138      2.00000
    206      -1.4822      2.00000
    207      -1.4784      2.00000
    208      -1.4744      2.00000
    209      -1.4739      2.00000
    210      -1.4707      2.00000
    211      -1.4696      2.00000
    212      -1.4553      2.00000
    213      -1.4518      2.00000
    214      -1.4508      2.00000
    215      -1.4497      2.00000
    216      -1.3215      2.00000
    217      -1.3165      2.00000
    218      -1.3039      2.00000
    219      -1.2416      2.00000
    220      -1.1328      2.00000
    221      -1.0858      2.00000
    222      -1.0826      2.00000
    223      -0.8563      2.00000
    224      -0.8516      2.00000
    225      -0.8497      2.00000
    226      -0.8232      2.00000
    227      -0.8227      2.00000
    228      -0.8218      2.00000
    229      -0.7216      2.00000
    230      -0.7203      2.00000
    231      -0.7157      2.00000
    232      -0.7137      2.00000
    233      -0.6256      2.00000
    234      -0.6248      2.00000
    235      -0.6245      2.00000
    236      -0.5023      2.00000
    237      -0.5011      2.00000
    238      -0.4967      2.00000
    239      -0.4951      2.00000
    240      -0.4874      2.00000
    241      -0.4855      2.00000
    242      -0.4696      2.00000
    243      -0.4628      2.00000
    244      -0.4323      2.00000
    245      -0.4311      2.00000
    246      -0.2876      2.00000
    247      -0.2452      2.00000
    248      -0.2436      2.00000
    249      -0.0898      2.00000
    250       0.0022      2.00000
    251       0.0032      2.00000
    252       0.0048      2.00000
    253       0.0060      2.00000
    254       0.0445      2.00000
    255       0.0468      2.00000
    256       0.0622      2.00000
    257       0.0739      2.00000
    258       0.1307      2.00000
    259       0.1482      2.00000
    260       0.1505      2.00000
    261       0.1967      2.00000
    262       0.1981      2.00000
    263       0.2454      2.00000
    264       0.2504      2.00000
    265       0.2564      2.00000
    266       0.2580      2.00000
    267       0.4476      2.00000
    268       0.4552      2.00000
    269       0.5521      2.00000
    270       0.5961      2.00000
    271       0.6019      2.00000
    272       0.6049      2.00000
    273       0.6079      2.00000
    274       0.6214      2.00000
    275       0.6222      2.00000
    276       0.6631      2.00000
    277       0.6649      2.00000
    278       0.7829      2.00000
    279       0.7835      2.00000
    280       0.8043      2.00000
    281       0.8051      2.00000
    282       0.8075      2.00000
    283       0.8786      2.00000
    284       1.0717      2.00000
    285       1.0764      2.00000
    286       1.0783      2.00000
    287       1.1174      2.00000
    288       1.1490      2.00000
    289       1.1548      2.00000
    290       1.1595      2.00000
    291       1.1732      2.00000
    292       1.1791      2.00000
    293       1.1841      2.00000
    294       1.1921      2.00000
    295       1.5166      2.00423
    296       1.5373      2.00641
    297       1.7276      2.06912
    298       1.8485      1.92026
    299       2.6644     -0.00002
    300       2.8761     -0.00000
    301       2.8821     -0.00000
    302       2.8850     -0.00000
    303       2.8967     -0.00000
    304       2.8978     -0.00000
    305       3.0104     -0.00000
    306       3.0123     -0.00000
    307       3.1205     -0.00000
    308       3.2354     -0.00000
    309       3.2380     -0.00000
    310       3.3966     -0.00000
    311       3.5758     -0.00000
    312       3.5788     -0.00000
    313       3.5813     -0.00000
    314       3.6157     -0.00000
    315       3.6175     -0.00000
    316       3.7404     -0.00000
    317       3.7413     -0.00000
    318       3.7732     -0.00000
    319       3.7751     -0.00000
    320       3.8245     -0.00000
    321       3.8260     -0.00000
    322       3.8490     -0.00000
    323       3.8502     -0.00000
    324       3.8545     -0.00000
    325       3.8551     -0.00000
    326       3.9129     -0.00000
    327       3.9169     -0.00000
    328       3.9223     -0.00000
    329       3.9857     -0.00000
    330       3.9860     -0.00000
    331       3.9870     -0.00000
    332       3.9874     -0.00000
    333       4.0646     -0.00000
    334       4.0673     -0.00000
    335       4.1591     -0.00000
    336       4.1610     -0.00000
    337       4.1949     -0.00000
    338       4.1988     -0.00000
    339       4.2135     -0.00000
    340       4.2171     -0.00000
    341       4.2177     -0.00000
    342       4.2208     -0.00000
    343       4.2246     -0.00000
    344       4.4169     -0.00000
    345       4.4824     -0.00000
    346       4.4896     -0.00000
    347       4.5265     -0.00000
    348       4.5338     -0.00000
    349       4.5557     -0.00000
    350       4.5599     -0.00000
    351       4.5625     -0.00000
    352       4.5638     -0.00000
    353       4.6705     -0.00000
    354       4.6721     -0.00000
    355       4.7759     -0.00000
    356       4.7979     -0.00000
    357       4.8466     -0.00000
    358       4.8525     -0.00000
    359       4.8546     -0.00000
    360       4.8551     -0.00000
    361       4.8586     -0.00000
    362       4.8781     -0.00000
    363       4.8836     -0.00000
    364       4.9851     -0.00000
    365       5.0028     -0.00000
    366       5.0973     -0.00000
    367       5.1051     -0.00000
    368       5.1065     -0.00000
    369       5.1171     -0.00000
    370       5.2657     -0.00000
    371       5.2713     -0.00000
    372       5.2865     -0.00000
    373       5.3660     -0.00000
    374       5.3691     -0.00000
    375       5.3789     -0.00000
    376       5.4517     -0.00000
    377       5.4567     -0.00000
    378       5.4699     -0.00000
    379       5.4849     -0.00000
    380       5.5308     -0.00000
    381       5.5370     -0.00000
    382       5.5395     -0.00000
    383       5.5411     -0.00000
    384       5.5610     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8168      2.00000
      2     -18.8005      2.00000
      3     -18.7969      2.00000
      4     -18.7783      2.00000
      5     -18.7752      2.00000
      6     -18.7637      2.00000
      7     -18.7600      2.00000
      8     -18.7567      2.00000
      9     -18.7500      2.00000
     10     -18.7493      2.00000
     11     -18.7381      2.00000
     12     -18.7012      2.00000
     13     -18.6819      2.00000
     14     -18.6722      2.00000
     15     -18.6682      2.00000
     16     -18.6618      2.00000
     17     -18.6591      2.00000
     18     -18.6484      2.00000
     19     -18.6396      2.00000
     20     -18.6295      2.00000
     21     -18.6275      2.00000
     22     -18.6179      2.00000
     23     -18.5969      2.00000
     24     -18.5520      2.00000
     25     -16.3326      2.00000
     26     -16.1112      2.00000
     27     -11.4803      2.00000
     28     -11.3611      2.00000
     29      -9.7167      2.00000
     30      -9.3596      2.00000
     31      -9.3549      2.00000
     32      -9.1195      2.00000
     33      -9.1073      2.00000
     34      -9.0998      2.00000
     35      -8.9209      2.00000
     36      -8.9188      2.00000
     37      -8.9157      2.00000
     38      -8.9146      2.00000
     39      -8.6999      2.00000
     40      -8.6949      2.00000
     41      -8.6898      2.00000
     42      -8.6896      2.00000
     43      -8.5513      2.00000
     44      -8.5457      2.00000
     45      -8.2348      2.00000
     46      -8.2298      2.00000
     47      -8.2281      2.00000
     48      -8.2189      2.00000
     49      -8.0151      2.00000
     50      -8.0033      2.00000
     51      -7.8966      2.00000
     52      -7.8929      2.00000
     53      -7.8879      2.00000
     54      -7.8745      2.00000
     55      -7.6722      2.00000
     56      -7.6688      2.00000
     57      -7.6647      2.00000
     58      -7.6594      2.00000
     59      -7.6413      2.00000
     60      -7.6400      2.00000
     61      -7.6354      2.00000
     62      -7.6341      2.00000
     63      -7.4751      2.00000
     64      -7.4599      2.00000
     65      -7.2770      2.00000
     66      -7.2738      2.00000
     67      -7.2720      2.00000
     68      -7.2670      2.00000
     69      -7.2581      2.00000
     70      -7.2540      2.00000
     71      -7.2523      2.00000
     72      -7.2470      2.00000
     73      -7.0288      2.00000
     74      -7.0100      2.00000
     75      -6.9932      2.00000
     76      -6.9771      2.00000
     77      -6.9685      2.00000
     78      -6.8357      2.00000
     79      -6.8305      2.00000
     80      -6.8264      2.00000
     81      -6.8165      2.00000
     82      -6.7496      2.00000
     83      -6.7434      2.00000
     84      -6.7408      2.00000
     85      -6.7381      2.00000
     86      -6.7257      2.00000
     87      -6.7095      2.00000
     88      -6.1455      2.00000
     89      -6.1429      2.00000
     90      -5.9640      2.00000
     91      -5.9565      2.00000
     92      -5.7385      2.00000
     93      -5.7341      2.00000
     94      -5.6799      2.00000
     95      -5.5223      2.00000
     96      -5.5208      2.00000
     97      -5.5036      2.00000
     98      -5.4999      2.00000
     99      -5.4196      2.00000
    100      -5.4179      2.00000
    101      -5.3917      2.00000
    102      -5.3909      2.00000
    103      -5.3707      2.00000
    104      -5.3677      2.00000
    105      -5.1523      2.00000
    106      -4.9462      2.00000
    107      -4.9422      2.00000
    108      -4.9383      2.00000
    109      -4.9087      2.00000
    110      -4.9057      2.00000
    111      -4.9028      2.00000
    112      -4.8832      2.00000
    113      -4.8769      2.00000
    114      -4.7685      2.00000
    115      -4.5046      2.00000
    116      -4.5023      2.00000
    117      -4.4987      2.00000
    118      -4.4979      2.00000
    119      -4.3964      2.00000
    120      -4.3898      2.00000
    121      -4.3753      2.00000
    122      -4.3708      2.00000
    123      -4.1571      2.00000
    124      -4.1565      2.00000
    125      -4.1532      2.00000
    126      -4.1525      2.00000
    127      -4.0851      2.00000
    128      -4.0792      2.00000
    129      -4.0732      2.00000
    130      -4.0573      2.00000
    131      -4.0507      2.00000
    132      -4.0473      2.00000
    133      -4.0423      2.00000
    134      -3.7909      2.00000
    135      -3.7821      2.00000
    136      -3.7695      2.00000
    137      -3.7661      2.00000
    138      -3.5826      2.00000
    139      -3.5806      2.00000
    140      -3.5236      2.00000
    141      -3.5139      2.00000
    142      -3.5084      2.00000
    143      -3.5044      2.00000
    144      -3.4107      2.00000
    145      -3.2653      2.00000
    146      -3.1346      2.00000
    147      -3.1311      2.00000
    148      -3.1132      2.00000
    149      -3.1099      2.00000
    150      -3.1078      2.00000
    151      -3.1069      2.00000
    152      -3.0103      2.00000
    153      -2.8124      2.00000
    154      -2.7942      2.00000
    155      -2.7615      2.00000
    156      -2.7568      2.00000
    157      -2.7432      2.00000
    158      -2.7409      2.00000
    159      -2.7331      2.00000
    160      -2.7279      2.00000
    161      -2.7202      2.00000
    162      -2.6251      2.00000
    163      -2.6213      2.00000
    164      -2.6102      2.00000
    165      -2.6040      2.00000
    166      -2.5653      2.00000
    167      -2.5651      2.00000
    168      -2.5623      2.00000
    169      -2.5605      2.00000
    170      -2.4680      2.00000
    171      -2.4409      2.00000
    172      -2.4215      2.00000
    173      -2.4184      2.00000
    174      -2.4010      2.00000
    175      -2.3186      2.00000
    176      -2.3152      2.00000
    177      -2.3085      2.00000
    178      -2.3054      2.00000
    179      -2.2979      2.00000
    180      -2.2868      2.00000
    181      -2.2844      2.00000
    182      -2.2759      2.00000
    183      -2.2705      2.00000
    184      -2.2629      2.00000
    185      -2.2459      2.00000
    186      -2.2423      2.00000
    187      -2.2386      2.00000
    188      -2.0123      2.00000
    189      -2.0017      2.00000
    190      -1.9150      2.00000
    191      -1.9105      2.00000
    192      -1.9072      2.00000
    193      -1.9016      2.00000
    194      -1.7975      2.00000
    195      -1.7908      2.00000
    196      -1.7755      2.00000
    197      -1.7688      2.00000
    198      -1.7606      2.00000
    199      -1.7560      2.00000
    200      -1.7530      2.00000
    201      -1.7501      2.00000
    202      -1.7160      2.00000
    203      -1.6732      2.00000
    204      -1.6668      2.00000
    205      -1.6633      2.00000
    206      -1.6537      2.00000
    207      -1.6507      2.00000
    208      -1.6252      2.00000
    209      -1.6220      2.00000
    210      -1.6185      2.00000
    211      -1.6170      2.00000
    212      -1.5881      2.00000
    213      -1.5707      2.00000
    214      -1.5596      2.00000
    215      -1.5260      2.00000
    216      -1.5215      2.00000
    217      -1.4810      2.00000
    218      -1.4783      2.00000
    219      -1.4163      2.00000
    220      -1.4132      2.00000
    221      -1.4073      2.00000
    222      -1.4054      2.00000
    223      -1.3298      2.00000
    224      -1.3204      2.00000
    225      -1.2431      2.00000
    226      -1.2427      2.00000
    227      -1.2417      2.00000
    228      -1.2393      2.00000
    229      -1.2075      2.00000
    230      -1.2008      2.00000
    231      -1.0384      2.00000
    232      -1.0373      2.00000
    233      -1.0343      2.00000
    234      -1.0338      2.00000
    235      -0.9074      2.00000
    236      -0.9026      2.00000
    237      -0.7786      2.00000
    238      -0.7752      2.00000
    239      -0.7285      2.00000
    240      -0.7257      2.00000
    241      -0.7113      2.00000
    242      -0.7056      2.00000
    243      -0.5930      2.00000
    244      -0.5892      2.00000
    245      -0.5851      2.00000
    246      -0.5800      2.00000
    247      -0.5781      2.00000
    248      -0.5751      2.00000
    249      -0.5742      2.00000
    250      -0.5683      2.00000
    251      -0.5038      2.00000
    252      -0.4866      2.00000
    253      -0.1863      2.00000
    254      -0.1841      2.00000
    255      -0.1826      2.00000
    256      -0.1819      2.00000
    257      -0.1007      2.00000
    258      -0.0986      2.00000
    259      -0.0955      2.00000
    260      -0.0938      2.00000
    261      -0.0889      2.00000
    262      -0.0618      2.00000
    263       0.0029      2.00000
    264       0.0044      2.00000
    265       0.0065      2.00000
    266       0.0078      2.00000
    267       0.1153      2.00000
    268       0.1178      2.00000
    269       0.2251      2.00000
    270       0.2266      2.00000
    271       0.2412      2.00000
    272       0.2461      2.00000
    273       0.3753      2.00000
    274       0.3921      2.00000
    275       0.4002      2.00000
    276       0.4033      2.00000
    277       0.4451      2.00000
    278       0.4591      2.00000
    279       0.5038      2.00000
    280       0.5086      2.00000
    281       0.5198      2.00000
    282       0.5243      2.00000
    283       0.7401      2.00000
    284       0.7459      2.00000
    285       0.7552      2.00000
    286       0.7579      2.00000
    287       0.8770      2.00000
    288       1.0370      2.00000
    289       1.0382      2.00000
    290       1.0414      2.00000
    291       1.0433      2.00000
    292       1.0720      2.00000
    293       1.0858      2.00000
    294       1.0888      2.00000
    295       1.0939      2.00000
    296       1.0965      2.00000
    297       1.1165      2.00000
    298       1.1205      2.00000
    299       2.9971     -0.00000
    300       2.9986     -0.00000
    301       3.2310     -0.00000
    302       3.2319     -0.00000
    303       3.6219     -0.00000
    304       3.6270     -0.00000
    305       3.7033     -0.00000
    306       3.7116     -0.00000
    307       3.7332     -0.00000
    308       3.7374     -0.00000
    309       3.7389     -0.00000
    310       3.7413     -0.00000
    311       3.8479     -0.00000
    312       3.8480     -0.00000
    313       3.8492     -0.00000
    314       3.8500     -0.00000
    315       4.1589     -0.00000
    316       4.1644     -0.00000
    317       4.1695     -0.00000
    318       4.1728     -0.00000
    319       4.1805     -0.00000
    320       4.1846     -0.00000
    321       4.1892     -0.00000
    322       4.1911     -0.00000
    323       4.1968     -0.00000
    324       4.1998     -0.00000
    325       4.3397     -0.00000
    326       4.3449     -0.00000
    327       4.3472     -0.00000
    328       4.3511     -0.00000
    329       4.5323     -0.00000
    330       4.5331     -0.00000
    331       4.5351     -0.00000
    332       4.5369     -0.00000
    333       4.6168     -0.00000
    334       4.6180     -0.00000
    335       4.6825     -0.00000
    336       4.6845     -0.00000
    337       4.7929     -0.00000
    338       4.8222     -0.00000
    339       4.8277     -0.00000
    340       4.8320     -0.00000
    341       4.9735     -0.00000
    342       4.9766     -0.00000
    343       4.9799     -0.00000
    344       4.9810     -0.00000
    345       5.0047     -0.00000
    346       5.0122     -0.00000
    347       5.0193     -0.00000
    348       5.0195     -0.00000
    349       5.0763     -0.00000
    350       5.0798     -0.00000
    351       5.2134     -0.00000
    352       5.2411     -0.00000
    353       5.2454     -0.00000
    354       5.2512     -0.00000
    355       5.2545     -0.00000
    356       5.2581     -0.00000
    357       5.2583     -0.00000
    358       5.2594     -0.00000
    359       5.2700     -0.00000
    360       5.4154     -0.00000
    361       5.4694     -0.00000
    362       5.4803     -0.00000
    363       5.4898     -0.00000
    364       5.4920     -0.00000
    365       5.4947     -0.00000
    366       5.4950     -0.00000
    367       5.5234     -0.00000
    368       5.5373     -0.00000
    369       5.5387     -0.00000
    370       5.5532     -0.00000
    371       5.5683     -0.00000
    372       5.5831     -0.00000
    373       5.5893     -0.00000
    374       5.6050     -0.00000
    375       5.6198     -0.00000
    376       5.6396     -0.00000
    377       5.6950     -0.00000
    378       5.7172     -0.00000
    379       5.7255     -0.00000
    380       5.7389     -0.00000
    381       5.7554     -0.00000
    382       5.7772     -0.00000
    383       5.7849     -0.00000
    384       5.7931     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.877  26.339  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 26.339  36.756  -0.000   0.001  -0.000  -0.000   0.001  -0.000
 -0.000  -0.000   4.247   0.000  -0.000   7.918   0.000  -0.000
  0.000   0.001   0.000   4.247  -0.000   0.000   7.918  -0.000
 -0.000  -0.000  -0.000  -0.000   4.247  -0.000  -0.000   7.918
 -0.000  -0.000   7.918   0.000  -0.000  14.772   0.000  -0.000
  0.001   0.001   0.000   7.918  -0.000   0.000  14.772  -0.000
 -0.000  -0.000  -0.000  -0.000   7.918  -0.000  -0.000  14.771
 total augmentation occupancy for first ion, spin component:           1
  5.526  -2.060  -0.000   0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.880   0.002  -0.006   0.001  -0.000   0.001  -0.000
 -0.000   0.002   2.902  -0.004  -0.000  -0.649   0.001  -0.000
  0.001  -0.006  -0.004   2.894   0.001   0.001  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.935  -0.000  -0.000  -0.654
 -0.001  -0.000  -0.649   0.001  -0.000   0.153  -0.000   0.000
  0.001   0.001   0.001  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23036.91059-31849.38730 22438.92520    59.97974   -16.31768   102.30038
  Hartree 30051.78294-24249.29455 29812.61786    40.15294   -25.19558    72.45362
  E(xc)   -2179.91759 -2177.13646 -2183.03613     0.08446     0.02246     0.11000
  Local  -60457.81792 48830.41023-59909.35521   -98.41971    44.93313  -172.67309
  n-local  2989.30180  3014.53459  2974.68511     0.93251     0.66384     0.83569
  augment  -403.97073  -402.23022  -377.36329    -0.06950    -0.23262    -0.10056
  Kinetic  6707.17970  6577.57946  6982.39325    -3.48861    -3.18851    -4.09401
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total        5.8197986      6.8267484      1.2178069     -0.8281804      0.6850585     -1.1679659
  in kB        2.5814670      3.0281161      0.5401782     -0.3673530      0.3038689     -0.5180704
  external PRESSURE =       2.0499204 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.556E-01 0.273E+02 0.156E+01   -.402E-01 -.273E+02 -.173E+01   -.312E-01 -.420E-01 0.140E+00   -.110E-05 0.702E-05 0.265E-04
   0.441E-01 -.160E+02 0.162E+01   -.282E-01 0.160E+02 -.145E+01   -.310E-01 0.369E-01 -.142E+00   0.141E-05 -.527E-04 0.232E-04
   0.528E-01 0.272E+02 0.146E+01   -.350E-01 -.271E+02 -.127E+01   -.338E-01 -.406E-01 -.164E+00   0.276E-05 0.228E-04 0.169E-04
   0.263E-01 -.164E+02 0.805E+00   -.768E-02 0.163E+02 -.100E+01   -.340E-01 0.517E-01 0.161E+00   0.649E-05 -.365E-04 0.116E-04
   0.373E+01 -.127E+03 -.430E+01   -.418E+01 0.127E+03 0.689E+01   0.595E+00 0.312E+00 -.249E+01   -.988E-07 0.685E-03 -.168E-03
   0.580E+01 0.143E+03 0.236E+02   -.616E+01 -.142E+03 -.262E+02   0.460E+00 -.402E+00 0.261E+01   -.259E-03 0.732E-03 -.760E-03
   0.652E+01 -.123E+03 0.335E+02   -.689E+01 0.122E+03 -.360E+02   0.444E+00 0.164E+00 0.234E+01   0.770E-04 0.962E-03 0.238E-03
   0.589E+01 0.145E+03 -.174E+02   -.630E+01 -.144E+03 0.199E+02   0.559E+00 -.387E-01 -.233E+01   -.786E-05 -.244E-03 -.315E-03
   0.968E+00 0.124E+03 0.343E+00   -.917E+00 -.124E+03 -.130E+01   -.328E-01 -.112E+00 0.738E+00   -.166E-04 -.105E-03 -.837E-04
   0.566E+00 -.116E+03 0.932E+01   -.531E+00 0.116E+03 -.829E+01   -.405E-01 0.132E+00 -.810E+00   0.828E-05 0.265E-03 -.961E-04
   0.742E+00 0.122E+03 0.640E+01   -.708E+00 -.122E+03 -.539E+01   -.408E-02 -.223E+00 -.754E+00   -.245E-04 -.865E-04 -.123E-04
   0.412E+00 -.118E+03 -.328E+00   -.405E+00 0.118E+03 -.710E+00   0.154E-01 0.157E+00 0.814E+00   -.649E-05 0.303E-03 -.684E-04
   -.298E+00 -.600E+02 0.122E+01   0.276E+00 0.602E+02 -.157E+01   -.130E-01 -.515E+00 0.616E+00   0.805E-06 -.547E-04 0.199E-04
   -.298E+00 0.727E+02 0.368E+01   0.273E+00 -.728E+02 -.338E+01   -.122E-01 0.450E+00 -.544E+00   0.571E-05 -.528E-04 -.312E-04
   -.352E+00 -.583E+02 0.564E+01   0.345E+00 0.584E+02 -.523E+01   -.208E-01 -.597E+00 -.690E+00   -.287E-05 -.816E-04 -.149E-04
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   0.638E+02 0.135E+03 -.237E+01   -.711E+02 -.140E+03 0.325E+01   0.699E+01 0.462E+01 -.668E+00   -.269E-03 -.111E-03 -.228E-04
   0.627E+02 0.135E+03 0.101E+02   -.690E+02 -.139E+03 -.112E+02   0.664E+01 0.421E+01 0.964E+00   0.681E-03 0.542E-03 0.622E-04
   0.645E+02 0.130E+03 -.785E+01   -.720E+02 -.135E+03 0.882E+01   0.707E+01 0.469E+01 -.745E+00   0.189E-03 0.129E-03 -.126E-04
   0.636E+02 0.129E+03 0.126E+02   -.703E+02 -.133E+03 -.137E+02   0.678E+01 0.444E+01 0.937E+00   0.587E-03 0.361E-03 0.161E-03
   0.644E+02 0.137E+03 -.974E+01   -.720E+02 -.142E+03 0.107E+02   0.711E+01 0.468E+01 -.746E+00   0.140E-03 0.234E-03 -.751E-04
   0.636E+02 0.131E+03 0.330E+01   -.704E+02 -.135E+03 -.424E+01   0.680E+01 0.450E+01 0.770E+00   0.460E-03 0.356E-03 0.597E-04
   0.617E+02 -.134E+03 0.907E+01   -.684E+02 0.139E+03 -.927E+01   0.670E+01 -.465E+01 0.338E-01   0.184E-03 -.249E-03 0.199E-04
   0.591E+02 -.131E+03 0.101E+01   -.655E+02 0.135E+03 -.451E+00   0.650E+01 -.483E+01 -.401E+00   0.484E-03 -.372E-03 -.739E-04
   0.603E+02 -.125E+03 0.147E+01   -.671E+02 0.130E+03 -.177E+01   0.669E+01 -.494E+01 0.140E+00   -.280E-03 0.725E-04 0.558E-04
   0.598E+02 -.131E+03 -.106E+02   -.663E+02 0.136E+03 0.111E+02   0.660E+01 -.472E+01 -.393E+00   -.958E-04 -.609E-04 0.370E-05
   0.630E+02 -.136E+03 -.836E+00   -.703E+02 0.141E+03 0.105E+00   0.693E+01 -.473E+01 0.546E+00   0.256E-03 -.322E-03 0.205E-04
   0.624E+02 -.139E+03 -.313E+01   -.692E+02 0.143E+03 0.373E+01   0.673E+01 -.464E+01 -.427E+00   0.175E-03 -.296E-03 -.462E-04
   0.645E+02 -.135E+03 0.128E+02   -.719E+02 0.139E+03 -.137E+02   0.703E+01 -.468E+01 0.681E+00   0.151E-03 -.202E-03 0.341E-04
   0.662E+02 -.121E+03 -.684E+01   -.734E+02 0.125E+03 0.827E+01   0.700E+01 -.424E+01 -.125E+01   0.628E-03 -.417E-03 -.113E-03
   0.655E+02 -.125E+03 0.826E+01   -.730E+02 0.130E+03 -.949E+01   0.709E+01 -.459E+01 0.101E+01   0.404E-03 -.282E-03 0.631E-04
   0.653E+02 -.126E+03 -.152E+02   -.721E+02 0.131E+03 0.162E+02   0.684E+01 -.443E+01 -.809E+00   0.431E-03 -.346E-03 -.473E-04
   0.647E+02 -.136E+03 0.165E+01   -.723E+02 0.141E+03 -.264E+01   0.713E+01 -.470E+01 0.770E+00   0.140E-03 -.232E-03 0.407E-04
   0.635E+02 -.137E+03 -.616E+01   -.704E+02 0.141E+03 0.714E+01   0.684E+01 -.450E+01 -.792E+00   0.400E-03 -.406E-03 -.720E-04
   0.926E+01 -.404E+02 0.952E+01   -.991E+01 0.449E+02 -.124E+02   0.705E+00 -.465E+01 0.284E+01   0.156E-04 0.228E-03 -.103E-03
   0.476E+02 -.108E+02 -.599E+02   -.517E+02 0.106E+02 0.632E+02   0.409E+01 0.220E+00 -.350E+01   0.649E-04 0.968E-04 -.212E-03
   -.498E+02 -.139E+02 -.540E+02   0.542E+02 0.145E+02 0.568E+02   -.435E+01 -.728E+00 -.295E+01   -.566E-04 0.137E-03 -.209E-03
   -.458E+02 -.193E+02 -.515E+02   0.498E+02 0.178E+02 0.542E+02   -.412E+01 0.153E+01 -.284E+01   -.111E-04 -.382E-03 -.137E-03
   0.491E+02 -.306E+02 -.589E+02   -.530E+02 0.311E+02 0.622E+02   0.395E+01 -.560E+00 -.350E+01   0.269E-04 -.357E-03 -.162E-03
   0.187E+02 -.281E+00 0.142E+02   -.199E+02 -.378E+01 -.172E+02   0.137E+01 0.429E+01 0.308E+01   0.159E-05 -.347E-03 -.214E-04
   0.127E+01 -.380E+02 -.171E+02   -.858E+00 0.436E+02 0.213E+02   -.295E+00 -.485E+01 -.359E+01   -.251E-05 0.268E-03 0.863E-04
   -.370E+02 -.113E+02 0.657E+02   0.410E+02 0.122E+02 -.704E+02   -.355E+01 -.812E+00 0.434E+01   0.406E-05 0.150E-03 0.136E-03
   0.589E+02 -.897E+01 0.423E+02   -.635E+02 0.902E+01 -.442E+02   0.483E+01 0.120E+00 0.210E+01   -.199E-04 0.121E-03 0.112E-03
   0.604E+02 -.292E+02 0.438E+02   -.650E+02 0.299E+02 -.457E+02   0.474E+01 -.901E+00 0.209E+01   -.369E-04 -.243E-03 0.630E-04
   -.334E+02 -.195E+02 0.673E+02   0.372E+02 0.184E+02 -.719E+02   -.338E+01 0.104E+01 0.432E+01   0.145E-04 -.306E-03 0.709E-04
   0.104E+02 0.597E+01 -.125E+02   -.108E+02 -.118E+02 0.164E+02   0.396E+00 0.506E+01 -.328E+01   -.170E-04 -.338E-03 0.216E-04
   -.372E+02 -.250E+02 0.237E+01   0.387E+02 0.270E+02 -.240E+01   -.178E+01 -.228E+01 0.584E-01   -.464E-04 0.101E-03 -.380E-04
   -.335E+02 -.108E+02 0.487E+01   0.347E+02 0.870E+01 -.503E+01   -.148E+01 0.245E+01 0.200E+00   -.106E-04 -.229E-03 0.114E-04
   0.309E+01 -.987E+02 -.381E+01   -.426E+01 0.994E+02 -.649E+01   0.125E+01 -.467E+00 0.944E+01   0.493E-04 -.575E-03 -.599E-03
   -.125E+02 -.830E+02 0.114E+02   0.152E+02 0.827E+02 -.297E+01   -.249E+01 0.415E+00 -.807E+01   0.140E-04 -.320E-03 0.378E-03
   0.287E+01 -.107E+03 -.126E+03   -.294E+01 0.110E+03 0.128E+03   0.261E-01 -.245E+01 -.208E+01   0.279E-04 0.350E-03 -.675E-03
   0.220E+02 -.438E+02 -.116E+03   -.225E+02 0.406E+02 0.119E+03   0.369E+00 0.251E+01 -.181E+01   0.122E-04 -.131E-02 -.415E-03
   0.215E+02 -.943E+02 0.110E+03   -.225E+02 0.965E+02 -.112E+03   0.143E+00 -.338E+01 0.168E+01   -.223E-04 0.480E-03 0.448E-03
   0.395E+02 -.405E+02 0.120E+03   -.407E+02 0.385E+02 -.122E+03   0.646E+00 0.323E+01 0.181E+01   -.369E-04 -.971E-03 0.179E-03
 -----------------------------------------------------------------------------------------------
   0.670E+03 0.660E+00 -.220E+01   -.597E-12 0.122E-11 -.341E-12   -.670E+03 -.422E+00 0.227E+01   0.611E-02 -.256E-02 -.300E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.015577      0.014782     -0.022708
      0.00000     12.39458      3.05075        -0.014748     -0.010903      0.025530
      1.93346     10.46111      5.78509        -0.015696      0.010860      0.031531
      1.93346     12.39458      1.68358        -0.015023     -0.006952     -0.034614
     -0.06409     18.06329      4.43920         0.151026     -0.150317      0.098892
     -0.05697      4.77823      3.02621         0.094297      0.152108     -0.076225
      1.86856     18.06736      5.77587         0.080645     -0.429930     -0.132610
      1.86980      4.78520      1.68730         0.156273      0.480280      0.134363
     -0.05577      6.67309      4.44846         0.018282     -0.351352     -0.220295
     -0.05100     16.17199      3.01589        -0.005612      0.394663      0.216660
      1.87571      6.68485      5.75674         0.029938     -0.458555      0.258606
      1.88121     16.17289      1.71191         0.022651      0.408246     -0.223282
      0.00000     14.32804      4.41792        -0.034397     -0.364312      0.264923
      0.00000      8.52765      3.05075        -0.036797      0.328059     -0.246596
      1.93346     14.32804      5.78509        -0.027858     -0.416969     -0.283298
      1.93346      8.52765      1.68358        -0.033933      0.395860      0.263167
      0.00000     10.46111      9.88659        -0.018525      0.008815     -0.034667
      0.00000     12.39458      8.51942        -0.014791     -0.011735      0.036962
      1.93346     10.46111     11.25376        -0.017681      0.008845      0.033439
      1.93346     12.39458      7.15225        -0.017471     -0.010970     -0.035855
     -0.07644     18.07279      9.89700         0.144925     -0.210902      0.126612
     -0.07515      4.77599      8.51016         0.131048      0.281445     -0.091208
      1.85612     18.08128     11.24053         0.130464     -0.312857     -0.155690
      1.85595      4.77218      7.16739         0.105847      0.332913      0.092132
     -0.05322      6.68810      9.92223         0.009441     -0.479934     -0.254842
     -0.05097     16.16626      8.48894        -0.010790      0.453691      0.229965
      1.87972      6.68348     11.22588         0.023944     -0.447321      0.243367
      1.88222     16.16493      7.18845         0.046922      0.437519     -0.248467
      0.00000     14.32804      9.88659        -0.034548     -0.426461      0.300530
      0.00000      8.52765      8.51942        -0.033512      0.398474     -0.267284
      1.93346     14.32804     11.25376        -0.029144     -0.405867     -0.284068
      1.93346      8.52765      7.15225        -0.042177      0.413395      0.286049
      0.00000     10.46111     15.35526        -0.015860      0.008527     -0.023360
      0.00000     12.39458     13.98809        -0.016936     -0.010000      0.032057
      1.93346     10.46111      0.31642        -0.017476      0.022409      0.031707
      1.93346     12.39458     12.62092        -0.015853     -0.011159     -0.022373
     -0.07569     18.06924     15.36591         0.137952     -0.143754      0.021893
     -0.07506      4.77636     13.97170         0.120081      0.124242     -0.010796
      1.85636     18.07544      0.29786         0.125921     -0.229247     -0.067630
      1.85792      4.77089     12.63575         0.141498      0.234049      0.051283
     -0.06087      6.68557     15.38478         0.055383     -0.466742     -0.243597
     -0.05135     16.16691     13.95279         0.014749      0.431909      0.226108
      1.87846      6.69224      0.27345         0.013964     -0.451461      0.304437
      1.88123     16.17179     12.64893         0.020848      0.433006     -0.241643
      0.00000     14.32804     15.35526        -0.032717     -0.406914      0.286721
      0.00000      8.52765     13.98809        -0.048215      0.412016     -0.288322
      1.93346     14.32804      0.31642        -0.033668     -0.387897     -0.289701
      1.93346      8.52765     12.62092        -0.032425      0.386283      0.306382
      3.86693     10.46111      4.41792        -0.018071      0.022185     -0.037996
      3.86693     12.39458      3.05075        -0.017296     -0.009481      0.036740
      5.80039     10.46111      5.78509        -0.017600      0.008170      0.026844
      5.80039     12.39458      1.68358        -0.017412     -0.006492     -0.029421
      3.79462     18.06562      4.43680         0.120709     -0.157788     -0.024006
      3.79478      4.78684      3.03693         0.082894      0.222024     -0.014802
      5.73288     18.07446      5.75742         0.065943     -0.266321      0.005365
      5.72851      4.77600      1.71397         0.134768      0.170509     -0.010602
      3.80646      6.68918      4.45112         0.060730     -0.450560     -0.212148
      3.81021     16.16999      3.02252         0.041664      0.409897      0.186018
      5.74192      6.67632      5.75494         0.043426     -0.411905      0.268813
      5.74311     16.17830      1.71576         0.041325      0.356211     -0.241234
      3.86693     14.32804      4.41792        -0.032987     -0.410301      0.278867
      3.86693      8.52765      3.05075        -0.033709      0.419655     -0.283164
      5.80039     14.32804      5.78509        -0.038906     -0.327627     -0.237010
      5.80039      8.52765      1.68358        -0.033285      0.361139      0.261438
      3.86693     10.46111      9.88659        -0.015368      0.009989     -0.030957
      3.86693     12.39458      8.51942        -0.017563     -0.007123      0.030403
      5.80039     10.46111     11.25376        -0.015740      0.004712      0.031501
      5.80039     12.39458      7.15225        -0.015209     -0.007225     -0.029696
      3.79092     18.08015      9.90054         0.122031     -0.134712      0.085905
      3.78598      4.77203      8.50939         0.153309      0.132369     -0.010680
      5.72647     18.08001     11.23899         0.106900     -0.230023     -0.128655
      5.72219      4.77122      7.17785         0.120462      0.284775      0.070449
      3.81011      6.68645      9.91843         0.038187     -0.478120     -0.236607
      3.81337     16.17218      8.49358         0.037724      0.420423      0.212199
      5.74353      6.68050     11.22441         0.036023     -0.421929      0.239109
      5.74603     16.17897      7.18739         0.040702      0.364183     -0.280537
      3.86693     14.32804      9.88659        -0.026372     -0.408754      0.296569
      3.86693      8.52765      8.51942        -0.034237      0.396166     -0.281727
      5.80039     14.32804     11.25376        -0.039249     -0.382649     -0.268383
      5.80039      8.52765      7.15225        -0.026727      0.350712      0.247529
      3.86693     10.46111     15.35526        -0.017359      0.009750     -0.021747
      3.86693     12.39458     13.98809        -0.016216     -0.006942      0.029631
      5.80039     10.46111      0.31642        -0.016843      0.014868      0.020571
      5.80039     12.39458     12.62092        -0.015262     -0.009802     -0.021366
      3.78982     18.07314     15.37113         0.150261     -0.099247     -0.010420
      3.79064      4.77834     13.97425         0.129838      0.052495      0.009321
      5.72639     18.07663      0.29543         0.124147     -0.210164     -0.057187
      5.72235      4.77248     12.63977         0.163290      0.188562      0.024272
      3.81360      6.68959     15.38525         0.048068     -0.489150     -0.234791
      3.81185     16.17043     13.95748         0.038519      0.421679      0.214147
      5.74362      6.67511      0.29047         0.031208     -0.382313      0.233862
      5.74535     16.17338     12.65216         0.030745      0.418150     -0.242019
      3.86693     14.32804     15.35526        -0.033312     -0.406747      0.289208
      3.86693      8.52765     13.98809        -0.017399      0.436783     -0.307359
      5.80039     14.32804      0.31642        -0.035226     -0.336073     -0.256022
      5.80039      8.52765     12.62092        -0.037515      0.378003      0.279678
      7.18830     24.96606      8.64243         0.499194     -0.080645      0.052677
      0.10192      3.27507      3.77440        -0.862564     -0.763411      0.022652
      2.03124      3.31757      0.89760        -0.934042     -1.063374     -0.144572
      0.08650      3.29923      9.29733        -0.128318     -0.361604      0.093561
      2.01362      3.31021      6.35776        -0.218728     -0.480434     -0.104873
      0.08184      3.29522     14.76338         0.147541     -0.036366      0.012861
      2.02178      3.29161     11.85100        -0.158495     -0.320394     -0.061862
      3.94146      3.30465      3.82008         0.188041     -0.123761      0.048658
      5.87120      3.28051      0.95310        -0.424197     -0.509745     -0.104806
      3.94935      3.28580      9.29279         0.316791      0.093489     -0.022088
      5.89274      3.28916      6.40668        -0.163147     -0.389773     -0.101290
      3.95321      3.28866     14.75714         0.371209      0.174287     -0.035461
      5.88892      3.28723     11.86442        -0.120312     -0.266805     -0.054201
      0.08427     19.56064      3.68740        -0.140150      0.366994     -0.109178
      2.03885     19.53173      6.56497        -0.204936      0.635556      0.194892
      0.07905     19.54208      9.09435         0.061578      0.225586     -0.086258
      2.01957     19.54928     12.03627        -0.188713      0.471706      0.117701
      0.07868     19.55015     14.57757         0.196347      0.063590     -0.021960
      2.01428     19.55107      1.08781        -0.128805      0.343860      0.081058
      3.94056     19.54394      3.64383         0.280920      0.030326     -0.022372
      5.87055     19.57296      6.50307         0.050739      0.300883      0.091746
      3.95234     19.56530      9.11813         0.331415     -0.031387      0.000934
      5.88554     19.56543     12.01168        -0.110766      0.332738      0.079685
      3.94573     19.55706     14.58331         0.416723     -0.126301      0.021835
      5.89553     19.56030      1.06796        -0.078652      0.276447      0.057461
      7.00687      2.72518      3.73706         0.746178      0.566886      0.208853
      1.20323      2.76107      0.90581         0.822253      0.626972     -0.203348
      7.01098      2.75491      9.31637         0.018114      0.117801      0.177158
      1.20737      2.75696      6.33691         0.107525      0.193721     -0.171569
      7.00647      2.76443     14.80161        -0.268570     -0.069609      0.177870
      1.20214      2.76443     11.79258         0.041786      0.134083     -0.175664
      3.12438      2.78923      3.88385        -0.288794     -0.067706      0.204977
      5.03283      2.77526      0.84637         0.361088      0.363073     -0.114843
      3.13680      2.77095      9.36455        -0.439606     -0.172168      0.221161
      5.06893      2.77453      6.30724         0.054332      0.142514     -0.176666
      3.13967      2.77740     14.82882        -0.493729     -0.200747      0.219103
      5.06717      2.76812     11.78557        -0.004038      0.108841     -0.174443
      7.00438     20.09997      3.69614         0.052313     -0.119621     -0.173007
      1.24211     20.09805      6.59935         0.110233     -0.220135      0.160078
      7.01978     20.10211      9.09216        -0.153192     -0.007006     -0.161356
      1.21335     20.10075     12.06937         0.086410     -0.186061      0.168327
      7.00287     20.07806     14.52794        -0.298828      0.076031     -0.185226
      1.20013     20.08694      1.12502         0.005850     -0.112377      0.172727
      3.12732     20.06103      3.57958        -0.382043      0.125312     -0.205454
      5.03571     20.05288      6.63778        -0.120766     -0.060643      0.180508
      3.13576     20.06930      9.01604        -0.429535      0.146182     -0.221683
      5.05830     20.07549     12.09514         0.006549     -0.111646      0.178420
      3.13306     20.06780     14.50959        -0.525833      0.218818     -0.225487
      5.07304     20.07563      1.14899        -0.038364     -0.066512      0.188974
      6.37404     27.06024     10.53214         0.056542     -0.183150     -0.017266
      5.66696     26.07876     11.83678         0.007067      0.019099     -0.145493
      7.42590     26.27885     11.73951        -0.005378     -0.109468     -0.085432
      7.22356     23.42101     11.64019        -0.061324      0.122332     -0.129489
      5.50987     23.86826     11.76544         0.081383     -0.040838     -0.229000
      6.06920     22.87972     10.39037         0.093088      0.222087      0.036028
      6.13333     27.17715      7.07231         0.113357      0.684274      0.635002
      6.76057     26.47732      5.59042         0.446147      0.013844     -0.386336
      5.05016     26.29996      5.97886         0.218829      0.167898      0.175936
      4.89764     24.09252      5.91063         0.205162     -0.210378      0.178917
      6.57083     23.70024      5.50742         0.351309     -0.034121     -0.276200
      5.84201     23.01078      6.94807         0.013235     -0.763276      0.608194
      0.36102     26.18756      8.61620        -0.328123     -0.272517      0.024494
      0.20928     23.64545      8.53751        -0.308519      0.327350      0.037383
      6.54989     24.95014     10.28782         0.078324      0.268418     -0.859809
      6.30570     25.06597      7.13304         0.182285      0.106639      0.408482
      6.51212     26.13598     11.12102        -0.045255      0.403837      0.179686
      6.34021     23.73814     11.03491        -0.155928     -0.695801      0.396685
      6.07392     26.32802      6.42292        -0.830369     -1.159053     -0.230191
      5.90470     23.89772      6.35298        -0.598507      1.173512     -0.371889
 -----------------------------------------------------------------------------------
    total drift:                               -0.053256      0.235117      0.059786


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -897.3157643890 eV

  energy  without entropy=     -897.3305034970  energy(sigma->0) =     -897.32067743
 
 d Force = 0.2972549E+00[ 0.704E-01, 0.524E+00]  d Energy = 0.2958341E+00 0.142E-02
 d Force =-0.1476336E+03[-0.140E+03,-0.156E+03]  d Ewald  =-0.1476208E+03-0.128E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1509598E+00  (-0.6085217E+01)
 number of electron     595.9999833 magnetization 
 augmentation part       -4.7377833 magnetization 

  free energy =  -0.897466717145E+03  energy without entropy=  -0.897481246346E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2231406E+00  (-0.2314899E+00)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7598371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0186
  1.0186

  free energy =  -0.897689857790E+03  energy without entropy=  -0.897704282221E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.6179608E-02  (-0.5398756E-02)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7498989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4819
  1.0355  1.9282

  free energy =  -0.897696037398E+03  energy without entropy=  -0.897710488224E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.7121041E-02  (-0.3094852E-02)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7742206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4137
  2.2781  0.9815  0.9815

  free energy =  -0.897703158439E+03  energy without entropy=  -0.897717613136E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.2772703E-03  (-0.6987822E-03)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7735681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3810
  2.4810  0.9091  1.0670  1.0670

  free energy =  -0.897703435709E+03  energy without entropy=  -0.897717837551E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3818670E-03  (-0.2568670E-03)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7642269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3503
  2.5596  0.9975  0.9975  1.0986  1.0986

  free energy =  -0.897703817576E+03  energy without entropy=  -0.897718229526E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.1813202E-03  (-0.2314834E-04)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7652025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4146
  2.6295  1.6396  1.1985  0.8936  1.0632  1.0632

  free energy =  -0.897703998896E+03  energy without entropy=  -0.897718413984E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2705185E-03  (-0.2305093E-04)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7659158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3711
  2.7122  1.9541  1.0667  0.9429  0.9429  0.9895  0.9895

  free energy =  -0.897704269415E+03  energy without entropy=  -0.897718682085E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.8248119E-04  (-0.4033178E-05)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7656873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4043
  2.7090  2.1535  1.1134  1.1134  0.9414  0.9414  1.1314  1.1314

  free energy =  -0.897704351896E+03  energy without entropy=  -0.897718764268E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.9826360E-04  (-0.1024863E-04)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7649766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3547
  2.8086  2.2603  1.0118  1.0118  1.1572  1.1572  0.8512  0.9670  0.9670

  free energy =  -0.897704450159E+03  energy without entropy=  -0.897718861798E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.4793477E-04  (-0.1030586E-05)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7651102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4321
  2.8498  2.4499  1.6751  1.0943  1.0943  1.1009  1.1009  1.1411  0.9075  0.9075

  free energy =  -0.897704498094E+03  energy without entropy=  -0.897718908799E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.5644865E-04  (-0.3359675E-05)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7653786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4125
  3.0967  2.5616  1.9546  1.0343  1.0343  1.0113  1.0113  1.0497  1.0195  1.0195
  0.7444

  free energy =  -0.897704554543E+03  energy without entropy=  -0.897718964204E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.3036060E-04  (-0.1124876E-05)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7655209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5031
  3.9514  2.6314  2.0428  1.0591  1.0591  1.0893  1.0893  1.1900  1.1900  0.9173
  0.9173  0.8998

  free energy =  -0.897704584903E+03  energy without entropy=  -0.897718994568E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2109069E-04  (-0.9883369E-06)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7655460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4616
  4.2683  2.6363  2.0661  1.0600  1.0600  1.0374  1.0374  1.1016  1.1016  1.0266
  1.0266  0.8260  0.7526

  free energy =  -0.897704605994E+03  energy without entropy=  -0.897719015266E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.8624665E-05  (-0.4005192E-06)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7655460 magnetization 

  free energy =  -0.897704614619E+03  energy without entropy=  -0.897719023719E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.2181       2 -87.2177       3 -87.2120       4 -87.2133       5 -87.3992
       6 -87.4136       7 -87.3934       8 -87.4010       9 -87.1354      10 -87.1254
      11 -87.1191      12 -87.1171      13 -87.2075      14 -87.2117      15 -87.2018
      16 -87.2038      17 -87.2120      18 -87.2130      19 -87.2161      20 -87.2114
      21 -87.4113      22 -87.4088      23 -87.4077      24 -87.4071      25 -87.1214
      26 -87.1223      27 -87.1198      28 -87.1135      29 -87.2008      30 -87.2000
      31 -87.2017      32 -87.1990      33 -87.2128      34 -87.2123      35 -87.2119
      36 -87.2141      37 -87.3988      38 -87.4006      39 -87.4024      40 -87.4102
      41 -87.1240      42 -87.1176      43 -87.1196      44 -87.1204      45 -87.2017
      46 -87.2013      47 -87.2004      48 -87.2045      49 -87.2129      50 -87.2129
      51 -87.2151      52 -87.2162      53 -87.3745      54 -87.3926      55 -87.3891
      56 -87.4098      57 -87.1135      58 -87.1047      59 -87.1236      60 -87.1188
      61 -87.2013      62 -87.2042      63 -87.2080      64 -87.2089      65 -87.2152
      66 -87.2149      67 -87.2124      68 -87.2154      69 -87.4081      70 -87.4035
      71 -87.4158      72 -87.3972      73 -87.1204      74 -87.1183      75 -87.1214
      76 -87.1220      77 -87.2010      78 -87.2040      79 -87.2025      80 -87.2041
      81 -87.2132      82 -87.2123      83 -87.2167      84 -87.2133      85 -87.3966
      86 -87.4045      87 -87.3935      88 -87.4003      89 -87.1219      90 -87.1182
      91 -87.1312      92 -87.1266      93 -87.2006      94 -87.2001      95 -87.2037
      96 -87.1991      97 -87.2994      98 -74.4245      99 -74.4135     100 -74.4303
     101 -74.4289     102 -74.3986     103 -74.4259     104 -74.4233     105 -74.3984
     106 -74.4255     107 -74.4038     108 -74.4178     109 -74.4082     110 -74.4066
     111 -74.4541     112 -74.4329     113 -74.4399     114 -74.4166     115 -74.4268
     116 -74.4097     117 -74.4214     118 -74.4480     119 -74.4403     120 -74.4280
     121 -74.4027     122 -38.3786     123 -38.7073     124 -38.5896     125 -38.5835
     126 -38.5092     127 -38.5339     128 -38.5228     129 -38.5333     130 -38.4931
     131 -38.5232     132 -38.4691     133 -38.5100     134 -38.5379     135 -38.5787
     136 -38.5883     137 -38.5836     138 -38.5155     139 -38.5431     140 -38.4918
     141 -38.5167     142 -38.4977     143 -38.5411     144 -38.4838     145 -38.5010
     146 -35.8524     147 -35.6914     148 -35.4866     149 -35.4586     150 -35.6824
     151 -35.8410     152 -36.0100     153 -35.5884     154 -35.6889     155 -35.6745
     156 -35.5655     157 -36.0155     158 -34.2680     159 -34.2578     160 -66.9098
     161 -66.9317     162 -52.9724     163 -52.9736     164 -52.9564     165 -52.9529
 
 
 
 E-fermi :   1.9480     XC(G=0):  -6.8157     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8488      2.00000
      2     -18.8380      2.00000
      3     -18.7896      2.00000
      4     -18.7891      2.00000
      5     -18.7775      2.00000
      6     -18.7660      2.00000
      7     -18.6991      2.00000
      8     -18.6977      2.00000
      9     -18.6950      2.00000
     10     -18.6881      2.00000
     11     -18.6833      2.00000
     12     -18.6768      2.00000
     13     -18.6715      2.00000
     14     -18.6666      2.00000
     15     -18.6634      2.00000
     16     -18.6601      2.00000
     17     -18.6517      2.00000
     18     -18.6514      2.00000
     19     -18.6456      2.00000
     20     -18.6455      2.00000
     21     -18.6364      2.00000
     22     -18.6096      2.00000
     23     -18.5829      2.00000
     24     -18.5628      2.00000
     25     -16.2435      2.00000
     26     -16.0637      2.00000
     27     -11.3795      2.00000
     28     -11.3031      2.00000
     29      -9.9146      2.00000
     30      -9.6509      2.00000
     31      -9.6494      2.00000
     32      -9.4468      2.00000
     33      -9.4465      2.00000
     34      -9.2070      2.00000
     35      -9.2063      2.00000
     36      -9.0674      2.00000
     37      -9.0609      2.00000
     38      -8.6881      2.00000
     39      -8.6879      2.00000
     40      -8.4499      2.00000
     41      -8.2602      2.00000
     42      -8.2579      2.00000
     43      -8.0621      2.00000
     44      -8.0591      2.00000
     45      -8.0488      2.00000
     46      -8.0456      2.00000
     47      -7.9666      2.00000
     48      -7.9663      2.00000
     49      -7.8829      2.00000
     50      -7.8205      2.00000
     51      -7.8110      2.00000
     52      -7.8056      2.00000
     53      -7.8035      2.00000
     54      -7.8008      2.00000
     55      -7.7997      2.00000
     56      -7.7244      2.00000
     57      -7.7234      2.00000
     58      -7.7053      2.00000
     59      -7.6974      2.00000
     60      -7.6939      2.00000
     61      -7.6868      2.00000
     62      -7.6739      2.00000
     63      -7.6711      2.00000
     64      -7.4686      2.00000
     65      -7.4517      2.00000
     66      -7.3944      2.00000
     67      -7.3852      2.00000
     68      -7.3778      2.00000
     69      -7.3679      2.00000
     70      -7.2021      2.00000
     71      -7.1005      2.00000
     72      -7.0850      2.00000
     73      -7.0275      2.00000
     74      -7.0203      2.00000
     75      -7.0165      2.00000
     76      -7.0071      2.00000
     77      -6.9155      2.00000
     78      -6.8604      2.00000
     79      -6.8370      2.00000
     80      -6.7924      2.00000
     81      -6.7728      2.00000
     82      -6.7446      2.00000
     83      -6.7396      2.00000
     84      -6.4885      2.00000
     85      -6.4769      2.00000
     86      -6.4677      2.00000
     87      -6.3820      2.00000
     88      -6.3794      2.00000
     89      -6.3778      2.00000
     90      -6.3738      2.00000
     91      -6.0113      2.00000
     92      -5.7652      2.00000
     93      -5.6146      2.00000
     94      -5.6085      2.00000
     95      -5.6048      2.00000
     96      -5.5928      2.00000
     97      -5.5865      2.00000
     98      -5.5686      2.00000
     99      -5.5668      2.00000
    100      -5.5642      2.00000
    101      -5.5620      2.00000
    102      -5.4739      2.00000
    103      -5.4686      2.00000
    104      -5.3504      2.00000
    105      -5.0781      2.00000
    106      -5.0346      2.00000
    107      -5.0285      2.00000
    108      -4.9388      2.00000
    109      -4.9381      2.00000
    110      -4.9372      2.00000
    111      -4.9364      2.00000
    112      -4.8581      2.00000
    113      -4.8360      2.00000
    114      -4.7994      2.00000
    115      -4.7940      2.00000
    116      -4.7328      2.00000
    117      -4.7326      2.00000
    118      -4.7318      2.00000
    119      -4.7314      2.00000
    120      -4.6901      2.00000
    121      -4.5342      2.00000
    122      -4.5275      2.00000
    123      -4.5240      2.00000
    124      -4.5044      2.00000
    125      -4.4922      2.00000
    126      -4.4896      2.00000
    127      -4.4869      2.00000
    128      -4.4448      2.00000
    129      -4.4345      2.00000
    130      -4.4328      2.00000
    131      -4.4305      2.00000
    132      -4.3436      2.00000
    133      -4.3383      2.00000
    134      -4.2862      2.00000
    135      -4.2754      2.00000
    136      -4.0810      2.00000
    137      -3.9852      2.00000
    138      -3.9772      2.00000
    139      -3.7254      2.00000
    140      -3.7211      2.00000
    141      -3.6984      2.00000
    142      -3.6967      2.00000
    143      -3.6860      2.00000
    144      -3.6780      2.00000
    145      -3.6726      2.00000
    146      -3.2964      2.00000
    147      -3.2907      2.00000
    148      -3.2693      2.00000
    149      -3.2299      2.00000
    150      -3.2071      2.00000
    151      -3.1733      2.00000
    152      -3.1696      2.00000
    153      -3.0281      2.00000
    154      -2.9842      2.00000
    155      -2.9070      2.00000
    156      -2.7937      2.00000
    157      -2.7919      2.00000
    158      -2.7740      2.00000
    159      -2.7631      2.00000
    160      -2.7583      2.00000
    161      -2.7545      2.00000
    162      -2.7530      2.00000
    163      -2.7475      2.00000
    164      -2.7106      2.00000
    165      -2.7066      2.00000
    166      -2.7049      2.00000
    167      -2.6979      2.00000
    168      -2.4638      2.00000
    169      -2.4503      2.00000
    170      -2.4437      2.00000
    171      -2.4384      2.00000
    172      -2.4331      2.00000
    173      -2.4247      2.00000
    174      -2.3719      2.00000
    175      -2.3412      2.00000
    176      -2.3291      2.00000
    177      -2.3259      2.00000
    178      -2.3249      2.00000
    179      -2.3209      2.00000
    180      -2.3174      2.00000
    181      -2.3030      2.00000
    182      -2.2946      2.00000
    183      -2.1922      2.00000
    184      -2.0987      2.00000
    185      -2.0938      2.00000
    186      -2.0834      2.00000
    187      -2.0756      2.00000
    188      -2.0091      2.00000
    189      -2.0048      2.00000
    190      -1.9993      2.00000
    191      -1.9911      2.00000
    192      -1.9899      2.00000
    193      -1.9812      2.00000
    194      -1.9747      2.00000
    195      -1.9108      2.00000
    196      -1.9074      2.00000
    197      -1.9037      2.00000
    198      -1.8947      2.00000
    199      -1.8920      2.00000
    200      -1.8875      2.00000
    201      -1.7439      2.00000
    202      -1.7426      2.00000
    203      -1.7332      2.00000
    204      -1.5203      2.00000
    205      -1.5181      2.00000
    206      -1.5129      2.00000
    207      -1.5108      2.00000
    208      -1.5029      2.00000
    209      -1.5017      2.00000
    210      -1.4986      2.00000
    211      -1.4977      2.00000
    212      -1.4814      2.00000
    213      -1.4796      2.00000
    214      -1.4781      2.00000
    215      -1.4753      2.00000
    216      -1.3227      2.00000
    217      -1.3143      2.00000
    218      -1.3054      2.00000
    219      -1.2675      2.00000
    220      -1.1262      2.00000
    221      -1.1193      2.00000
    222      -1.1113      2.00000
    223      -0.8944      2.00000
    224      -0.8854      2.00000
    225      -0.8834      2.00000
    226      -0.8585      2.00000
    227      -0.8497      2.00000
    228      -0.8486      2.00000
    229      -0.7492      2.00000
    230      -0.7488      2.00000
    231      -0.7458      2.00000
    232      -0.7425      2.00000
    233      -0.6696      2.00000
    234      -0.6536      2.00000
    235      -0.6535      2.00000
    236      -0.5410      2.00000
    237      -0.5387      2.00000
    238      -0.5338      2.00000
    239      -0.5316      2.00000
    240      -0.5153      2.00000
    241      -0.5112      2.00000
    242      -0.5033      2.00000
    243      -0.4951      2.00000
    244      -0.4686      2.00000
    245      -0.4674      2.00000
    246      -0.2971      2.00000
    247      -0.2931      2.00000
    248      -0.2885      2.00000
    249      -0.1372      2.00000
    250      -0.0310      2.00000
    251      -0.0300      2.00000
    252      -0.0291      2.00000
    253      -0.0273      2.00000
    254       0.0157      2.00000
    255       0.0196      2.00000
    256       0.0358      2.00000
    257       0.0471      2.00000
    258       0.0900      2.00000
    259       0.1133      2.00000
    260       0.1167      2.00000
    261       0.1466      2.00000
    262       0.1511      2.00000
    263       0.2062      2.00000
    264       0.2143      2.00000
    265       0.2170      2.00000
    266       0.2234      2.00000
    267       0.4242      2.00000
    268       0.4301      2.00000
    269       0.5070      2.00000
    270       0.5625      2.00000
    271       0.5697      2.00000
    272       0.5712      2.00000
    273       0.5757      2.00000
    274       0.5771      2.00000
    275       0.5786      2.00000
    276       0.6335      2.00000
    277       0.6349      2.00000
    278       0.7502      2.00000
    279       0.7505      2.00000
    280       0.7656      2.00000
    281       0.7670      2.00000
    282       0.7687      2.00000
    283       0.9544      2.00000
    284       1.0444      2.00000
    285       1.0478      2.00000
    286       1.0763      2.00000
    287       1.1165      2.00000
    288       1.1218      2.00000
    289       1.1250      2.00000
    290       1.1298      2.00000
    291       1.1341      2.00000
    292       1.1381      2.00000
    293       1.1457      2.00000
    294       1.1627      2.00000
    295       1.4675      2.00354
    296       1.4988      2.00668
    297       1.6724      2.06511
    298       1.8066      1.92468
    299       2.6256     -0.00002
    300       2.8323     -0.00000
    301       2.8466     -0.00000
    302       2.8509     -0.00000
    303       2.8588     -0.00000
    304       2.8594     -0.00000
    305       2.9780     -0.00000
    306       2.9803     -0.00000
    307       3.0917     -0.00000
    308       3.1935     -0.00000
    309       3.1986     -0.00000
    310       3.3571     -0.00000
    311       3.5488     -0.00000
    312       3.5520     -0.00000
    313       3.5585     -0.00000
    314       3.5843     -0.00000
    315       3.5857     -0.00000
    316       3.6965     -0.00000
    317       3.6988     -0.00000
    318       3.7402     -0.00000
    319       3.7411     -0.00000
    320       3.7897     -0.00000
    321       3.7911     -0.00000
    322       3.8160     -0.00000
    323       3.8161     -0.00000
    324       3.8212     -0.00000
    325       3.8218     -0.00000
    326       3.8795     -0.00000
    327       3.8829     -0.00000
    328       3.8918     -0.00000
    329       3.9501     -0.00000
    330       3.9512     -0.00000
    331       3.9516     -0.00000
    332       3.9522     -0.00000
    333       4.0356     -0.00000
    334       4.0372     -0.00000
    335       4.1275     -0.00000
    336       4.1296     -0.00000
    337       4.1518     -0.00000
    338       4.1574     -0.00000
    339       4.1802     -0.00000
    340       4.1818     -0.00000
    341       4.1831     -0.00000
    342       4.1883     -0.00000
    343       4.1926     -0.00000
    344       4.3834     -0.00000
    345       4.4601     -0.00000
    346       4.4653     -0.00000
    347       4.4887     -0.00000
    348       4.5054     -0.00000
    349       4.5214     -0.00000
    350       4.5228     -0.00000
    351       4.5270     -0.00000
    352       4.5291     -0.00000
    353       4.6397     -0.00000
    354       4.6422     -0.00000
    355       4.7404     -0.00000
    356       4.7641     -0.00000
    357       4.8143     -0.00000
    358       4.8175     -0.00000
    359       4.8195     -0.00000
    360       4.8222     -0.00000
    361       4.8299     -0.00000
    362       4.8589     -0.00000
    363       4.9263     -0.00000
    364       4.9724     -0.00000
    365       4.9864     -0.00000
    366       5.0669     -0.00000
    367       5.0673     -0.00000
    368       5.0699     -0.00000
    369       5.0805     -0.00000
    370       5.2295     -0.00000
    371       5.2344     -0.00000
    372       5.3045     -0.00000
    373       5.3251     -0.00000
    374       5.3293     -0.00000
    375       5.3788     -0.00000
    376       5.4289     -0.00000
    377       5.4298     -0.00000
    378       5.4509     -0.00000
    379       5.4776     -0.00000
    380       5.5011     -0.00000
    381       5.5091     -0.00000
    382       5.5116     -0.00000
    383       5.5120     -0.00000
    384       5.5245     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8014      2.00000
      2     -18.7986      2.00000
      3     -18.7863      2.00000
      4     -18.7740      2.00000
      5     -18.7603      2.00000
      6     -18.7589      2.00000
      7     -18.7457      2.00000
      8     -18.7417      2.00000
      9     -18.7376      2.00000
     10     -18.7315      2.00000
     11     -18.7215      2.00000
     12     -18.7139      2.00000
     13     -18.6638      2.00000
     14     -18.6589      2.00000
     15     -18.6530      2.00000
     16     -18.6480      2.00000
     17     -18.6424      2.00000
     18     -18.6410      2.00000
     19     -18.6314      2.00000
     20     -18.6176      2.00000
     21     -18.6089      2.00000
     22     -18.5948      2.00000
     23     -18.5940      2.00000
     24     -18.5696      2.00000
     25     -16.2435      2.00000
     26     -16.0636      2.00000
     27     -11.3795      2.00000
     28     -11.3031      2.00000
     29      -9.6504      2.00000
     30      -9.3923      2.00000
     31      -9.3872      2.00000
     32      -9.1421      2.00000
     33      -9.1329      2.00000
     34      -9.0674      2.00000
     35      -8.9530      2.00000
     36      -8.9520      2.00000
     37      -8.9479      2.00000
     38      -8.9463      2.00000
     39      -8.7330      2.00000
     40      -8.7304      2.00000
     41      -8.7230      2.00000
     42      -8.7209      2.00000
     43      -8.5855      2.00000
     44      -8.5786      2.00000
     45      -8.2638      2.00000
     46      -8.2615      2.00000
     47      -8.2555      2.00000
     48      -8.2539      2.00000
     49      -8.0432      2.00000
     50      -8.0349      2.00000
     51      -7.9235      2.00000
     52      -7.9190      2.00000
     53      -7.9134      2.00000
     54      -7.9107      2.00000
     55      -7.7072      2.00000
     56      -7.7052      2.00000
     57      -7.6961      2.00000
     58      -7.6901      2.00000
     59      -7.6718      2.00000
     60      -7.6687      2.00000
     61      -7.6651      2.00000
     62      -7.6633      2.00000
     63      -7.5052      2.00000
     64      -7.4965      2.00000
     65      -7.3053      2.00000
     66      -7.3005      2.00000
     67      -7.2980      2.00000
     68      -7.2973      2.00000
     69      -7.2851      2.00000
     70      -7.2814      2.00000
     71      -7.2761      2.00000
     72      -7.2735      2.00000
     73      -7.0325      2.00000
     74      -7.0033      2.00000
     75      -6.9980      2.00000
     76      -6.9822      2.00000
     77      -6.9154      2.00000
     78      -6.8537      2.00000
     79      -6.8427      2.00000
     80      -6.8403      2.00000
     81      -6.8310      2.00000
     82      -6.7854      2.00000
     83      -6.7778      2.00000
     84      -6.7661      2.00000
     85      -6.7612      2.00000
     86      -6.7561      2.00000
     87      -6.7479      2.00000
     88      -6.1734      2.00000
     89      -6.1709      2.00000
     90      -6.0067      2.00000
     91      -5.9988      2.00000
     92      -5.7641      2.00000
     93      -5.7609      2.00000
     94      -5.6132      2.00000
     95      -5.5451      2.00000
     96      -5.5378      2.00000
     97      -5.5221      2.00000
     98      -5.5179      2.00000
     99      -5.4543      2.00000
    100      -5.4523      2.00000
    101      -5.4135      2.00000
    102      -5.4054      2.00000
    103      -5.3864      2.00000
    104      -5.3817      2.00000
    105      -5.0780      2.00000
    106      -4.9752      2.00000
    107      -4.9711      2.00000
    108      -4.9113      2.00000
    109      -4.9059      2.00000
    110      -4.8848      2.00000
    111      -4.8781      2.00000
    112      -4.8596      2.00000
    113      -4.8358      2.00000
    114      -4.6908      2.00000
    115      -4.5407      2.00000
    116      -4.5379      2.00000
    117      -4.5332      2.00000
    118      -4.5319      2.00000
    119      -4.4063      2.00000
    120      -4.4000      2.00000
    121      -4.3853      2.00000
    122      -4.3803      2.00000
    123      -4.1881      2.00000
    124      -4.1876      2.00000
    125      -4.1835      2.00000
    126      -4.1831      2.00000
    127      -4.1228      2.00000
    128      -4.1124      2.00000
    129      -4.0793      2.00000
    130      -4.0696      2.00000
    131      -4.0639      2.00000
    132      -4.0619      2.00000
    133      -4.0567      2.00000
    134      -3.8142      2.00000
    135      -3.8059      2.00000
    136      -3.7904      2.00000
    137      -3.7882      2.00000
    138      -3.6081      2.00000
    139      -3.6007      2.00000
    140      -3.5329      2.00000
    141      -3.5220      2.00000
    142      -3.5206      2.00000
    143      -3.5151      2.00000
    144      -3.2702      2.00000
    145      -3.2306      2.00000
    146      -3.1531      2.00000
    147      -3.1512      2.00000
    148      -3.1346      2.00000
    149      -3.1326      2.00000
    150      -3.1304      2.00000
    151      -3.1291      2.00000
    152      -2.9060      2.00000
    153      -2.7934      2.00000
    154      -2.7755      2.00000
    155      -2.7687      2.00000
    156      -2.7658      2.00000
    157      -2.7612      2.00000
    158      -2.7538      2.00000
    159      -2.7528      2.00000
    160      -2.7484      2.00000
    161      -2.7208      2.00000
    162      -2.6449      2.00000
    163      -2.6425      2.00000
    164      -2.6308      2.00000
    165      -2.6247      2.00000
    166      -2.5922      2.00000
    167      -2.5919      2.00000
    168      -2.5898      2.00000
    169      -2.5876      2.00000
    170      -2.4855      2.00000
    171      -2.4602      2.00000
    172      -2.4521      2.00000
    173      -2.4295      2.00000
    174      -2.4248      2.00000
    175      -2.3559      2.00000
    176      -2.3532      2.00000
    177      -2.3496      2.00000
    178      -2.3461      2.00000
    179      -2.3361      2.00000
    180      -2.3278      2.00000
    181      -2.3224      2.00000
    182      -2.3135      2.00000
    183      -2.3070      2.00000
    184      -2.2945      2.00000
    185      -2.2716      2.00000
    186      -2.2697      2.00000
    187      -2.1943      2.00000
    188      -2.0500      2.00000
    189      -2.0408      2.00000
    190      -1.9337      2.00000
    191      -1.9309      2.00000
    192      -1.9273      2.00000
    193      -1.9221      2.00000
    194      -1.8048      2.00000
    195      -1.8016      2.00000
    196      -1.7991      2.00000
    197      -1.7917      2.00000
    198      -1.7854      2.00000
    199      -1.7807      2.00000
    200      -1.7697      2.00000
    201      -1.7679      2.00000
    202      -1.7322      2.00000
    203      -1.6906      2.00000
    204      -1.6887      2.00000
    205      -1.6821      2.00000
    206      -1.6732      2.00000
    207      -1.6720      2.00000
    208      -1.6503      2.00000
    209      -1.6450      2.00000
    210      -1.6319      2.00000
    211      -1.6233      2.00000
    212      -1.5985      2.00000
    213      -1.5761      2.00000
    214      -1.5631      2.00000
    215      -1.5288      2.00000
    216      -1.5239      2.00000
    217      -1.5140      2.00000
    218      -1.5109      2.00000
    219      -1.4454      2.00000
    220      -1.4374      2.00000
    221      -1.4287      2.00000
    222      -1.4252      2.00000
    223      -1.3574      2.00000
    224      -1.3467      2.00000
    225      -1.2818      2.00000
    226      -1.2806      2.00000
    227      -1.2791      2.00000
    228      -1.2761      2.00000
    229      -1.2324      2.00000
    230      -1.2223      2.00000
    231      -1.0789      2.00000
    232      -1.0767      2.00000
    233      -1.0740      2.00000
    234      -1.0734      2.00000
    235      -0.9344      2.00000
    236      -0.9298      2.00000
    237      -0.8208      2.00000
    238      -0.8160      2.00000
    239      -0.7708      2.00000
    240      -0.7681      2.00000
    241      -0.7523      2.00000
    242      -0.7482      2.00000
    243      -0.6251      2.00000
    244      -0.6215      2.00000
    245      -0.6198      2.00000
    246      -0.6179      2.00000
    247      -0.6136      2.00000
    248      -0.6123      2.00000
    249      -0.6033      2.00000
    250      -0.6019      2.00000
    251      -0.5453      2.00000
    252      -0.5293      2.00000
    253      -0.2191      2.00000
    254      -0.2162      2.00000
    255      -0.2155      2.00000
    256      -0.2144      2.00000
    257      -0.1355      2.00000
    258      -0.1337      2.00000
    259      -0.1322      2.00000
    260      -0.1294      2.00000
    261      -0.1281      2.00000
    262      -0.1024      2.00000
    263      -0.0287      2.00000
    264      -0.0273      2.00000
    265      -0.0262      2.00000
    266      -0.0250      2.00000
    267       0.0821      2.00000
    268       0.0845      2.00000
    269       0.1864      2.00000
    270       0.1889      2.00000
    271       0.2040      2.00000
    272       0.2065      2.00000
    273       0.3439      2.00000
    274       0.3555      2.00000
    275       0.3646      2.00000
    276       0.3719      2.00000
    277       0.4099      2.00000
    278       0.4218      2.00000
    279       0.4717      2.00000
    280       0.4776      2.00000
    281       0.4898      2.00000
    282       0.4923      2.00000
    283       0.7047      2.00000
    284       0.7131      2.00000
    285       0.7199      2.00000
    286       0.7230      2.00000
    287       0.9524      2.00000
    288       1.0008      2.00000
    289       1.0023      2.00000
    290       1.0055      2.00000
    291       1.0076      2.00000
    292       1.0471      2.00000
    293       1.0516      2.00000
    294       1.0567      2.00000
    295       1.0577      2.00000
    296       1.0912      2.00000
    297       1.0958      2.00000
    298       1.1635      2.00000
    299       2.9649     -0.00000
    300       2.9673     -0.00000
    301       3.1979     -0.00000
    302       3.1992     -0.00000
    303       3.5860     -0.00000
    304       3.5883     -0.00000
    305       3.6742     -0.00000
    306       3.6825     -0.00000
    307       3.7060     -0.00000
    308       3.7084     -0.00000
    309       3.7096     -0.00000
    310       3.7135     -0.00000
    311       3.8105     -0.00000
    312       3.8116     -0.00000
    313       3.8126     -0.00000
    314       3.8134     -0.00000
    315       4.1299     -0.00000
    316       4.1325     -0.00000
    317       4.1366     -0.00000
    318       4.1418     -0.00000
    319       4.1496     -0.00000
    320       4.1540     -0.00000
    321       4.1550     -0.00000
    322       4.1571     -0.00000
    323       4.1592     -0.00000
    324       4.1623     -0.00000
    325       4.3108     -0.00000
    326       4.3115     -0.00000
    327       4.3171     -0.00000
    328       4.3180     -0.00000
    329       4.4931     -0.00000
    330       4.4942     -0.00000
    331       4.4956     -0.00000
    332       4.4962     -0.00000
    333       4.5770     -0.00000
    334       4.5790     -0.00000
    335       4.6524     -0.00000
    336       4.6547     -0.00000
    337       4.7797     -0.00000
    338       4.7998     -0.00000
    339       4.8043     -0.00000
    340       4.8103     -0.00000
    341       4.9416     -0.00000
    342       4.9433     -0.00000
    343       4.9463     -0.00000
    344       4.9473     -0.00000
    345       4.9753     -0.00000
    346       4.9805     -0.00000
    347       4.9845     -0.00000
    348       4.9860     -0.00000
    349       5.0400     -0.00000
    350       5.0466     -0.00000
    351       5.2069     -0.00000
    352       5.2148     -0.00000
    353       5.2167     -0.00000
    354       5.2237     -0.00000
    355       5.2254     -0.00000
    356       5.2277     -0.00000
    357       5.2282     -0.00000
    358       5.2303     -0.00000
    359       5.2818     -0.00000
    360       5.4296     -0.00000
    361       5.4337     -0.00000
    362       5.4414     -0.00000
    363       5.4572     -0.00000
    364       5.4597     -0.00000
    365       5.4609     -0.00000
    366       5.4612     -0.00000
    367       5.5010     -0.00000
    368       5.5059     -0.00000
    369       5.5072     -0.00000
    370       5.5461     -0.00000
    371       5.5540     -0.00000
    372       5.5585     -0.00000
    373       5.5751     -0.00000
    374       5.5809     -0.00000
    375       5.6247     -0.00000
    376       5.6634     -0.00000
    377       5.6798     -0.00000
    378       5.6957     -0.00000
    379       5.7091     -0.00000
    380       5.7187     -0.00000
    381       5.7245     -0.00000
    382       5.7431     -0.00000
    383       5.7647     -0.00000
    384       5.7723     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.881  26.344  -0.000   0.001  -0.000  -0.000   0.001  -0.000
 26.344  36.764  -0.000   0.001  -0.000  -0.000   0.001  -0.000
 -0.000  -0.000   4.248   0.000  -0.000   7.919   0.000  -0.000
  0.001   0.001   0.000   4.248  -0.000   0.000   7.919  -0.000
 -0.000  -0.000  -0.000  -0.000   4.248  -0.000  -0.000   7.919
 -0.000  -0.000   7.919   0.000  -0.000  14.774   0.000  -0.000
  0.001   0.001   0.000   7.919  -0.000   0.000  14.774  -0.000
 -0.000  -0.000  -0.000  -0.000   7.919  -0.000  -0.000  14.773
 total augmentation occupancy for first ion, spin component:           1
  5.526  -2.061  -0.000   0.001  -0.000  -0.001   0.001  -0.000
 -2.061   0.881   0.002  -0.006   0.001  -0.000   0.001  -0.000
 -0.000   0.002   2.902  -0.004  -0.000  -0.649   0.001  -0.000
  0.001  -0.006  -0.004   2.894   0.001   0.001  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.935  -0.000  -0.000  -0.654
 -0.001  -0.000  -0.649   0.001  -0.000   0.153  -0.000   0.000
  0.001   0.001   0.001  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23109.09615-31977.26871 22511.44909    64.88917   -20.10449   105.64904
  Hartree 30074.51508-24288.80403 29835.78760    40.26727   -26.00702    72.76674
  E(xc)   -2179.46529 -2176.91619 -2182.51142     0.08594     0.04733     0.11753
  Local  -60542.93952 48980.42352-59997.76295  -101.61613    49.53090  -175.36632
  n-local  2990.95056  3011.15785  2975.25469     0.74124     0.09757     0.73623
  augment  -404.52208  -401.11703  -377.88162    -0.13202    -0.21772    -0.11312
  Kinetic  6695.80628  6593.23501  6972.08766    -3.72336    -3.20455    -4.44192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total        5.7921927      3.0614347     -1.2259555      0.5121137      0.1420094     -0.6518207
  in kB        2.5692219      1.3579495     -0.5437926      0.2271564      0.0629906     -0.2891257
  external PRESSURE =       1.1277929 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.527E-01 0.274E+02 0.156E+01   -.371E-01 -.273E+02 -.173E+01   -.307E-01 -.432E-01 0.142E+00   0.930E-06 -.464E-05 0.176E-04
   0.405E-01 -.159E+02 0.163E+01   -.252E-01 0.159E+02 -.146E+01   -.298E-01 0.366E-01 -.145E+00   0.139E-05 -.199E-05 0.125E-04
   0.440E-01 0.272E+02 0.146E+01   -.271E-01 -.272E+02 -.126E+01   -.328E-01 -.393E-01 -.169E+00   -.849E-05 0.156E-04 0.356E-04
   0.187E-01 -.163E+02 0.824E+00   -.946E-03 0.163E+02 -.102E+01   -.327E-01 0.493E-01 0.163E+00   -.570E-05 -.230E-05 -.171E-04
   0.364E+01 -.128E+03 -.528E+01   -.406E+01 0.128E+03 0.781E+01   0.541E+00 0.495E+00 -.250E+01   -.163E-03 -.349E-03 0.369E-03
   0.590E+01 0.144E+03 0.248E+02   -.623E+01 -.143E+03 -.274E+02   0.394E+00 -.513E+00 0.258E+01   -.196E-03 0.605E-03 -.518E-03
   0.630E+01 -.124E+03 0.339E+02   -.666E+01 0.123E+03 -.364E+02   0.411E+00 0.437E+00 0.238E+01   0.274E-04 0.484E-03 0.194E-03
   0.457E+01 0.147E+03 -.170E+02   -.505E+01 -.146E+03 0.195E+02   0.593E+00 -.701E+00 -.258E+01   0.719E-04 -.597E-03 -.372E-03
   0.101E+01 0.124E+03 0.630E+00   -.956E+00 -.124E+03 -.162E+01   -.372E-01 -.135E+00 0.706E+00   -.315E-04 -.279E-03 -.604E-04
   0.580E+00 -.116E+03 0.919E+01   -.542E+00 0.116E+03 -.812E+01   -.455E-01 0.156E+00 -.802E+00   -.172E-04 0.219E-03 -.160E-05
   0.850E+00 0.122E+03 0.614E+01   -.805E+00 -.122E+03 -.512E+01   -.330E-01 -.174E+00 -.678E+00   -.472E-04 -.246E-03 -.104E-04
   0.567E+00 -.118E+03 -.277E-02   -.545E+00 0.118E+03 -.104E+01   -.274E-01 0.132E+00 0.747E+00   -.228E-04 0.226E-03 -.567E-04
   -.293E+00 -.599E+02 0.109E+01   0.271E+00 0.601E+02 -.146E+01   -.107E-01 -.530E+00 0.640E+00   -.170E-05 0.708E-04 -.182E-06
   -.287E+00 0.727E+02 0.379E+01   0.261E+00 -.728E+02 -.348E+01   -.102E-01 0.452E+00 -.557E+00   -.103E-04 -.135E-03 -.239E-05
   -.341E+00 -.583E+02 0.561E+01   0.335E+00 0.585E+02 -.520E+01   -.210E-01 -.549E+00 -.666E+00   -.161E-04 0.152E-04 0.283E-04
   -.289E+00 0.730E+02 -.160E+01   0.272E+00 -.731E+02 0.121E+01   -.165E-01 0.502E+00 0.635E+00   -.737E-05 -.112E-03 -.158E-04
   0.168E-01 0.271E+02 -.679E+00   -.112E-01 -.271E+02 0.481E+00   -.243E-01 -.307E-01 0.162E+00   0.585E-06 0.513E-04 0.124E-04
   0.494E-01 -.141E+02 0.170E+00   -.326E-01 0.140E+02 0.249E-01   -.314E-01 0.395E-01 -.155E+00   0.335E-05 -.120E-04 0.381E-04
   -.694E-02 0.271E+02 -.129E+01   0.173E-01 -.271E+02 0.147E+01   -.277E-01 -.525E-01 -.145E+00   -.256E-05 0.483E-04 -.232E-05
   -.968E-02 -.142E+02 0.108E+01   0.219E-01 0.142E+02 -.128E+01   -.294E-01 0.325E-01 0.166E+00   -.554E-05 -.119E-04 0.466E-04
   0.410E+01 -.117E+03 -.280E+02   -.449E+01 0.116E+03 0.304E+02   0.520E+00 0.552E+00 -.235E+01   -.104E-03 -.435E-03 0.315E-03
   0.505E+01 0.132E+03 0.219E+02   -.545E+01 -.132E+03 -.244E+02   0.511E+00 -.519E+00 0.251E+01   -.144E-03 0.171E-03 -.374E-03
   0.523E+01 -.124E+03 0.115E+02   -.562E+01 0.123E+03 -.140E+02   0.514E+00 0.543E+00 0.239E+01   -.905E-04 -.200E-03 -.104E-03
   0.540E+01 0.135E+03 -.184E+02   -.582E+01 -.135E+03 0.209E+02   0.532E+00 -.501E+00 -.244E+01   -.133E-03 0.856E-04 0.168E-03
   0.455E+00 0.120E+03 -.464E+01   -.432E+00 -.120E+03 0.362E+01   -.142E-01 -.198E+00 0.693E+00   -.153E-04 -.235E-03 -.278E-04
   0.427E+00 -.105E+03 0.374E+01   -.420E+00 0.105E+03 -.267E+01   -.777E-02 0.164E+00 -.751E+00   -.120E-04 0.154E-03 0.153E-04
   0.339E+00 0.122E+03 -.388E+00   -.316E+00 -.122E+03 0.139E+01   0.113E-02 -.203E+00 -.676E+00   -.230E-04 -.219E-03 0.463E-04
   0.464E+00 -.106E+03 0.198E+00   -.416E+00 0.106E+03 -.130E+01   -.771E-02 0.841E-01 0.752E+00   -.263E-04 0.189E-03 0.975E-06
   -.336E+00 -.570E+02 -.404E+01   0.318E+00 0.571E+02 0.365E+01   -.180E-01 -.577E+00 0.670E+00   0.418E-05 -.476E-06 0.106E-04
   -.318E+00 0.703E+02 0.271E+01   0.303E+00 -.705E+02 -.233E+01   -.181E-01 0.530E+00 -.627E+00   0.298E-05 -.296E-04 0.822E-05
   -.444E+00 -.581E+02 -.437E+00   0.431E+00 0.583E+02 0.811E+00   -.157E-01 -.559E+00 -.640E+00   -.101E-04 -.827E-05 -.172E-05
   -.364E+00 0.705E+02 -.116E+01   0.335E+00 -.707E+02 0.774E+00   -.115E-01 0.562E+00 0.647E+00   -.207E-04 -.342E-04 0.917E-06
   0.579E-01 0.273E+02 -.940E+00   -.406E-01 -.272E+02 0.741E+00   -.329E-01 -.401E-01 0.173E+00   0.149E-05 -.300E-05 -.335E-04
   0.161E-01 -.158E+02 -.175E+01   -.645E-02 0.157E+02 0.195E+01   -.266E-01 0.350E-01 -.161E+00   0.238E-05 -.119E-04 -.482E-04
   0.232E-01 0.272E+02 -.133E+00   -.102E-01 -.272E+02 0.333E+00   -.301E-01 -.198E-01 -.166E+00   0.136E-05 -.120E-04 -.306E-04
   -.117E-01 -.152E+02 -.194E+01   0.267E-01 0.152E+02 0.176E+01   -.307E-01 0.393E-01 0.161E+00   0.214E-05 -.125E-04 -.307E-04
   0.520E+01 -.140E+03 -.294E+02   -.561E+01 0.139E+03 0.318E+02   0.534E+00 0.509E+00 -.239E+01   0.696E-04 0.250E-03 -.110E-04
   0.557E+01 0.144E+03 0.139E+02   -.597E+01 -.144E+03 -.164E+02   0.510E+00 -.511E+00 0.246E+01   -.169E-04 -.712E-05 -.104E-03
   0.574E+01 -.143E+03 0.200E+02   -.611E+01 0.143E+03 -.224E+02   0.482E+00 0.534E+00 0.244E+01   -.748E-04 -.258E-03 -.260E-03
   0.567E+01 0.141E+03 -.289E+02   -.607E+01 -.140E+03 0.314E+02   0.524E+00 -.539E+00 -.250E+01   -.776E-05 -.210E-03 0.808E-04
   0.912E+00 0.127E+03 -.517E+01   -.866E+00 -.127E+03 0.410E+01   -.414E-02 -.180E+00 0.738E+00   0.212E-05 -.301E-03 0.445E-04
   0.362E+00 -.114E+03 -.281E+01   -.341E+00 0.114E+03 0.390E+01   -.464E-02 0.956E-01 -.771E+00   0.232E-04 0.201E-03 0.150E-04
   0.821E+00 0.126E+03 0.289E+01   -.754E+00 -.126E+03 -.184E+01   -.472E-01 -.116E+00 -.655E+00   0.333E-05 -.364E-03 0.954E-05
   0.135E+00 -.111E+03 -.933E+01   -.134E+00 0.112E+03 0.829E+01   0.247E-01 0.158E+00 0.722E+00   -.197E-04 0.148E-03 0.125E-04
   -.324E+00 -.623E+02 -.447E+01   0.309E+00 0.625E+02 0.409E+01   -.175E-01 -.534E+00 0.652E+00   0.682E-05 0.512E-04 -.143E-04
   -.372E+00 0.723E+02 0.475E+00   0.331E+00 -.725E+02 -.101E+00   -.757E-02 0.550E+00 -.640E+00   0.586E-06 -.576E-04 0.197E-05
   -.348E+00 -.628E+02 0.209E+01   0.334E+00 0.630E+02 -.171E+01   -.167E-01 -.544E+00 -.656E+00   0.537E-06 0.825E-04 -.225E-04
   -.390E+00 0.716E+02 -.451E+01   0.369E+00 -.717E+02 0.413E+01   -.124E-01 0.550E+00 0.668E+00   0.710E-06 -.203E-04 0.159E-04
   -.506E-01 0.272E+02 0.154E+01   0.611E-01 -.272E+02 -.174E+01   -.286E-01 -.267E-01 0.160E+00   -.202E-06 -.288E-06 0.280E-04
   -.365E-01 -.159E+02 0.166E+01   0.475E-01 0.159E+02 -.146E+01   -.281E-01 0.391E-01 -.163E+00   -.666E-06 -.484E-05 0.103E-05
   -.418E-01 0.273E+02 0.146E+01   0.515E-01 -.272E+02 -.127E+01   -.267E-01 -.389E-01 -.163E+00   0.911E-05 0.151E-04 0.283E-04
   -.157E-01 -.164E+02 0.835E+00   0.243E-01 0.163E+02 -.102E+01   -.255E-01 0.377E-01 0.156E+00   0.621E-05 -.202E-05 -.148E-04
   0.640E+01 -.130E+03 -.761E+01   -.671E+01 0.129E+03 0.999E+01   0.416E+00 0.558E+00 -.239E+01   0.885E-04 0.462E-03 -.656E-04
   0.536E+01 0.144E+03 0.273E+02   -.564E+01 -.143E+03 -.297E+02   0.385E+00 -.529E+00 0.240E+01   0.733E-04 -.268E-03 -.136E-03
   0.483E+01 -.120E+03 0.313E+02   -.524E+01 0.120E+03 -.337E+02   0.510E+00 0.347E+00 0.250E+01   0.137E-03 0.790E-03 0.238E-03
   0.406E+01 0.147E+03 -.154E+02   -.451E+01 -.146E+03 0.179E+02   0.604E+00 -.701E+00 -.262E+01   0.381E-04 -.269E-03 -.622E-04
   0.110E+00 0.123E+03 0.443E+00   -.893E-01 -.123E+03 -.150E+01   0.229E-01 -.577E-01 0.747E+00   0.271E-04 -.274E-03 -.381E-04
   0.389E+00 -.115E+03 0.912E+01   -.365E+00 0.115E+03 -.799E+01   0.140E-01 -.383E-01 -.847E+00   0.170E-04 0.225E-03 -.663E-04
   -.101E+00 0.122E+03 0.641E+01   0.726E-01 -.123E+03 -.538E+01   0.890E-01 -.123E+00 -.667E+00   0.519E-04 -.306E-03 -.536E-04
   0.855E-01 -.118E+03 -.610E-01   -.106E+00 0.118E+03 -.100E+01   0.864E-01 0.561E-01 0.742E+00   0.214E-04 0.245E-03 -.223E-04
   -.499E+00 -.598E+02 0.109E+01   0.478E+00 0.600E+02 -.147E+01   -.136E-01 -.536E+00 0.638E+00   0.217E-05 0.216E-04 0.204E-04
   -.553E+00 0.724E+02 0.411E+01   0.531E+00 -.725E+02 -.373E+01   -.134E-01 0.525E+00 -.633E+00   0.115E-04 -.102E-03 -.284E-04
   -.400E+00 -.587E+02 0.520E+01   0.374E+00 0.588E+02 -.486E+01   -.142E-01 -.428E+00 -.564E+00   0.211E-04 0.220E-04 0.181E-04
   -.502E+00 0.731E+02 -.127E+01   0.487E+00 -.732E+02 0.941E+00   -.188E-01 0.475E+00 0.576E+00   0.109E-04 -.133E-03 -.905E-05
   -.146E-01 0.271E+02 -.671E+00   0.345E-01 -.271E+02 0.486E+00   -.350E-01 -.361E-01 0.153E+00   0.646E-08 0.571E-04 0.233E-04
   -.452E-01 -.142E+02 0.153E+00   0.543E-01 0.141E+02 0.341E-01   -.267E-01 0.419E-01 -.154E+00   -.227E-05 -.168E-04 0.313E-04
   0.123E-01 0.271E+02 -.128E+01   0.568E-02 -.271E+02 0.147E+01   -.330E-01 -.334E-01 -.157E+00   0.300E-05 0.471E-04 -.397E-05
   0.143E-01 -.144E+02 0.110E+01   0.107E-04 0.143E+02 -.128E+01   -.292E-01 0.456E-01 0.157E+00   0.610E-05 -.132E-04 0.519E-04
   0.771E+01 -.119E+03 -.270E+02   -.806E+01 0.118E+03 0.294E+02   0.473E+00 0.593E+00 -.235E+01   0.838E-04 0.415E-03 -.189E-03
   0.710E+01 0.134E+03 0.215E+02   -.740E+01 -.133E+03 -.240E+02   0.434E+00 -.519E+00 0.251E+01   0.118E-03 -.603E-03 0.126E-03
   0.647E+01 -.120E+03 0.934E+01   -.687E+01 0.119E+03 -.118E+02   0.504E+00 0.528E+00 0.240E+01   0.867E-04 0.270E-03 0.573E-04
   0.637E+01 0.133E+03 -.156E+02   -.676E+01 -.132E+03 0.181E+02   0.524E+00 -.361E+00 -.243E+01   0.157E-03 -.691E-03 -.173E-03
   0.322E+00 0.120E+03 -.442E+01   -.324E+00 -.120E+03 0.342E+01   0.356E-01 -.182E+00 0.665E+00   0.125E-04 -.216E-03 0.357E-04
   0.241E+00 -.106E+03 0.322E+01   -.249E+00 0.106E+03 -.219E+01   0.389E-01 0.913E-01 -.705E+00   0.644E-05 0.156E-03 -.198E-04
   0.408E+00 0.122E+03 -.231E+00   -.401E+00 -.122E+03 0.127E+01   0.357E-01 -.163E+00 -.715E+00   0.308E-04 -.243E-03 0.293E-04
   0.397E+00 -.106E+03 0.536E+00   -.384E+00 0.107E+03 -.159E+01   0.247E-01 0.472E-01 0.676E+00   0.444E-04 0.220E-03 0.115E-04
   -.415E+00 -.572E+02 -.386E+01   0.403E+00 0.573E+02 0.350E+01   -.143E-01 -.533E+00 0.620E+00   -.179E-05 -.345E-04 0.254E-04
   -.477E+00 0.703E+02 0.260E+01   0.455E+00 -.705E+02 -.223E+01   -.138E-01 0.523E+00 -.624E+00   -.170E-05 0.161E-04 -.583E-06
   -.350E+00 -.582E+02 -.521E+00   0.315E+00 0.584E+02 0.871E+00   -.493E-02 -.506E+00 -.600E+00   0.113E-04 -.199E-04 -.118E-04
   -.493E+00 0.708E+02 -.855E+00   0.472E+00 -.709E+02 0.507E+00   -.986E-02 0.469E+00 0.575E+00   0.228E-04 -.308E-04 0.631E-05
   -.552E-01 0.272E+02 -.923E+00   0.650E-01 -.272E+02 0.727E+00   -.270E-01 -.354E-01 0.172E+00   0.878E-08 -.342E-05 -.361E-04
   -.140E-01 -.158E+02 -.174E+01   0.285E-01 0.158E+02 0.194E+01   -.303E-01 0.354E-01 -.163E+00   -.140E-05 -.106E-04 -.465E-04
   -.195E-01 0.274E+02 -.149E+00   0.328E-01 -.273E+02 0.323E+00   -.300E-01 -.434E-01 -.152E+00   -.103E-05 -.162E-04 -.304E-04
   0.177E-01 -.152E+02 -.195E+01   -.395E-02 0.152E+02 0.176E+01   -.288E-01 0.398E-01 0.163E+00   -.175E-05 -.176E-04 -.295E-04
   0.628E+01 -.141E+03 -.292E+02   -.663E+01 0.140E+03 0.317E+02   0.492E+00 0.493E+00 -.239E+01   -.453E-04 -.130E-03 0.182E-03
   0.653E+01 0.144E+03 0.136E+02   -.683E+01 -.144E+03 -.161E+02   0.427E+00 -.543E+00 0.249E+01   -.494E-04 0.165E-04 -.864E-04
   0.638E+01 -.142E+03 0.189E+02   -.673E+01 0.142E+03 -.213E+02   0.470E+00 0.438E+00 0.240E+01   0.206E-05 -.216E-04 -.565E-04
   0.619E+01 0.140E+03 -.284E+02   -.655E+01 -.139E+03 0.309E+02   0.523E+00 -.508E+00 -.253E+01   0.572E-04 -.391E-03 -.607E-04
   -.181E+00 0.126E+03 -.485E+01   0.127E+00 -.127E+03 0.382E+01   0.881E-01 -.206E+00 0.678E+00   -.613E-05 -.292E-03 0.496E-04
   0.401E+00 -.114E+03 -.288E+01   -.394E+00 0.114E+03 0.395E+01   0.242E-01 0.884E-01 -.755E+00   -.195E-04 0.163E-03 0.403E-04
   0.149E+00 0.128E+03 0.264E+01   -.135E+00 -.128E+03 -.161E+01   0.294E-01 -.107E+00 -.708E+00   0.102E-04 -.343E-03 0.397E-04
   0.534E+00 -.111E+03 -.949E+01   -.519E+00 0.111E+03 0.846E+01   0.247E-01 0.161E+00 0.697E+00   0.209E-04 0.145E-03 0.168E-04
   -.439E+00 -.623E+02 -.433E+01   0.420E+00 0.625E+02 0.396E+01   -.151E-01 -.528E+00 0.632E+00   -.434E-05 0.543E-04 -.205E-04
   -.454E+00 0.723E+02 0.558E+00   0.454E+00 -.724E+02 -.181E+00   -.177E-01 0.565E+00 -.651E+00   0.226E-05 -.521E-04 0.301E-05
   -.458E+00 -.631E+02 0.189E+01   0.426E+00 0.632E+02 -.153E+01   -.624E-02 -.470E+00 -.598E+00   0.703E-06 0.759E-04 -.185E-04
   -.424E+00 0.717E+02 -.442E+01   0.397E+00 -.718E+02 0.407E+01   -.117E-01 0.515E+00 0.614E+00   0.109E-05 -.214E-04 0.146E-04
   -.945E+02 -.697E+02 0.918E+01   0.986E+02 0.696E+02 -.949E+01   -.395E+01 0.957E-01 0.270E+00   -.111E-03 -.632E-03 0.704E-03
   -.389E+02 0.517E+03 -.126E+02   0.728E+02 -.523E+03 0.251E+02   -.347E+02 0.566E+01 -.125E+02   -.701E-03 0.157E-02 -.430E-03
   -.415E+02 0.528E+03 0.327E+02   0.771E+02 -.532E+03 -.444E+02   -.351E+02 0.459E+01 0.117E+02   -.136E-03 0.229E-03 -.186E-03
   -.442E+02 0.486E+03 -.325E+02   0.795E+02 -.491E+03 0.433E+02   -.353E+02 0.498E+01 -.108E+02   -.439E-03 0.423E-03 -.420E-03
   -.408E+02 0.496E+03 0.428E+02   0.758E+02 -.500E+03 -.540E+02   -.350E+02 0.451E+01 0.111E+02   -.191E-03 0.742E-03 0.605E-03
   -.407E+02 0.523E+03 -.433E+02   0.759E+02 -.529E+03 0.534E+02   -.354E+02 0.554E+01 -.101E+02   0.354E-03 0.116E-02 -.312E-03
   -.421E+02 0.505E+03 0.607E+01   0.775E+02 -.511E+03 -.150E+02   -.355E+02 0.593E+01 0.892E+01   0.233E-03 0.328E-03 0.308E-03
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 -----------------------------------------------------------------------------------------------
   0.676E+03 0.192E+01 -.154E+01   -.348E-12 0.300E-11 -.227E-12   -.676E+03 -.171E+01 0.159E+01   0.568E-02 -.109E-01 0.512E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.014462      0.016891     -0.026365
      0.00000     12.39458      3.05075        -0.013950     -0.013131      0.029850
      1.93346     10.46111      5.78509        -0.015247      0.010427      0.034029
      1.93346     12.39458      1.68358        -0.014350     -0.006959     -0.036348
     -0.05748     18.06360      4.43979         0.121607     -0.037768      0.020419
     -0.05001      4.77496      3.02589         0.067529      0.084375     -0.020969
      1.87625     18.06439      5.77518         0.049260     -0.236931     -0.051013
      1.87835      4.79015      1.68778         0.107187      0.048220     -0.047843
     -0.05424      6.67428      4.44966         0.014848     -0.381733     -0.286870
     -0.04939     16.16960      3.01426        -0.007218      0.419063      0.266755
      1.87766      6.68217      5.75271         0.012945     -0.413218      0.348012
      1.88403     16.17395      1.71522        -0.004044      0.384266     -0.301003
      0.00000     14.32804      4.41792        -0.032349     -0.372063      0.266821
      0.00000      8.52765      3.05075        -0.035462      0.332006     -0.244602
      1.93346     14.32804      5.78509        -0.026292     -0.398345     -0.262296
      1.93346      8.52765      1.68358        -0.032852      0.368225      0.240914
      0.00000     10.46111      9.88659        -0.018118      0.009421     -0.036526
      0.00000     12.39458      8.51942        -0.013879     -0.012020      0.038896
      1.93346     10.46111     11.25376        -0.016687      0.009916      0.035473
      1.93346     12.39458      7.15225        -0.016581     -0.011875     -0.038826
     -0.07079     18.07285      9.89571         0.129496     -0.101870      0.090989
     -0.07022      4.77550      8.50987         0.113465      0.133690     -0.010563
      1.86180     18.08089     11.24067         0.124086     -0.156372     -0.089536
      1.86049      4.77253      7.16776         0.106241      0.162281      0.005044
     -0.05182      6.68641      9.92486         0.010237     -0.452289     -0.332403
     -0.05019     16.16871      8.48503        -0.000160      0.409857      0.326075
      1.88128      6.68192     11.22201         0.024645     -0.421850      0.326388
      1.88445     16.16516      7.19372         0.041388      0.414625     -0.353216
      0.00000     14.32804      9.88659        -0.035199     -0.398350      0.277569
      0.00000      8.52765      8.51942        -0.032335      0.378861     -0.252510
      1.93346     14.32804     11.25376        -0.028578     -0.381628     -0.266928
      1.93346      8.52765      7.15225        -0.039931      0.384056      0.261022
      0.00000     10.46111     15.35526        -0.015094      0.008536     -0.025801
      0.00000     12.39458     13.98809        -0.016349     -0.010115      0.035048
      1.93346     10.46111      0.31642        -0.016485      0.023096      0.033164
      1.93346     12.39458     12.62092        -0.014988     -0.011767     -0.023878
     -0.07069     18.07006     15.36481         0.126767     -0.120801      0.021571
     -0.07050      4.77465     13.97277         0.114043      0.083445     -0.005454
      1.86129     18.07599      0.29790         0.119546     -0.127117     -0.014575
      1.86281      4.77033     12.63533         0.130262      0.131806      0.010413
     -0.05912      6.68291     15.38775         0.042655     -0.434459     -0.331247
     -0.04959     16.16850     13.94905         0.016493      0.401266      0.316990
      1.88040      6.69093      0.26798         0.020296     -0.408434      0.393167
      1.88306     16.17334     12.65266         0.026488      0.402463     -0.319768
      0.00000     14.32804     15.35526        -0.032063     -0.383519      0.267390
      0.00000      8.52765     13.98809        -0.047080      0.387418     -0.266198
      1.93346     14.32804      0.31642        -0.029672     -0.368482     -0.274757
      1.93346      8.52765     12.62092        -0.032523      0.362044      0.286898
      3.86693     10.46111      4.41792        -0.017562      0.022645     -0.038522
      3.86693     12.39458      3.05075        -0.016428     -0.009512      0.037866
      5.80039     10.46111      5.78509        -0.016436      0.008067      0.028459
      5.80039     12.39458      1.68358        -0.016236     -0.006758     -0.031067
      3.80111     18.06574      4.43383         0.099876     -0.123399     -0.014305
      3.80041      4.78562      3.04040         0.105825      0.134801     -0.024368
      5.73633     18.07568      5.75777         0.101004     -0.196421      0.031353
      5.73305      4.77417      1.71226         0.146863     -0.020037     -0.072636
      3.80888      6.68544      4.45611         0.043708     -0.388264     -0.314112
      3.81206     16.17368      3.01841         0.038799      0.340351      0.277401
      5.74365      6.67441      5.75115         0.061063     -0.382182      0.360531
      5.74381     16.17873      1.71910         0.066880      0.344589     -0.323572
      3.86693     14.32804      4.41792        -0.033653     -0.371857      0.251284
      3.86693      8.52765      3.05075        -0.034376      0.378972     -0.252093
      5.80039     14.32804      5.78509        -0.039440     -0.312124     -0.222245
      5.80039      8.52765      1.68358        -0.034017      0.337461      0.244814
      3.86693     10.46111      9.88659        -0.014505      0.009644     -0.032567
      3.86693     12.39458      8.51942        -0.016931     -0.006487      0.032245
      5.80039     10.46111     11.25376        -0.014387      0.005938      0.033649
      5.80039     12.39458      7.15225        -0.014323     -0.007424     -0.031201
      3.79627     18.08158      9.89815         0.115411     -0.126699      0.106345
      3.79075      4.76938      8.51083         0.137413      0.146694     -0.017374
      5.73124     18.08102     11.23904         0.109826     -0.130121     -0.086212
      5.72591      4.77065      7.17763         0.135115      0.147536      0.001700
      3.81174      6.68379      9.92210         0.034600     -0.438614     -0.334286
      3.81624     16.17621      8.48839         0.031453      0.354784      0.332425
      5.74503      6.67923     11.22075         0.042973     -0.402902      0.321368
      5.74821     16.18002      7.19059         0.038493      0.350838     -0.381718
      3.86693     14.32804      9.88659        -0.025715     -0.365267      0.264009
      3.86693      8.52765      8.51942        -0.034748      0.367727     -0.257657
      5.80039     14.32804     11.25376        -0.039866     -0.360012     -0.250582
      5.80039      8.52765      7.15225        -0.030051      0.327466      0.227655
      3.86693     10.46111     15.35526        -0.016591      0.009347     -0.024520
      3.86693     12.39458     13.98809        -0.015210     -0.005861      0.032038
      5.80039     10.46111      0.31642        -0.016123      0.015069      0.021534
      5.80039     12.39458     12.62092        -0.014443     -0.010067     -0.022714
      3.79499     18.07518     15.36925         0.141165     -0.140223      0.030698
      3.79537      4.77556     13.97598         0.125632      0.087814     -0.022868
      5.73110     18.07744      0.29574         0.122486     -0.132664     -0.012277
      5.72676      4.77160     12.63901         0.160019      0.109221     -0.012898
      3.81680      6.68548     15.38975         0.034609     -0.435586     -0.348233
      3.81415     16.17279     13.95322         0.032279      0.384345      0.317273
      5.74542      6.67300      0.28745         0.044185     -0.355922      0.321595
      5.74704     16.17518     12.65556         0.040297      0.393770     -0.329812
      3.86693     14.32804     15.35526        -0.033059     -0.379855      0.262951
      3.86693      8.52765     13.98809        -0.016356      0.395754     -0.274047
      5.80039     14.32804      0.31642        -0.038389     -0.320818     -0.243233
      5.80039      8.52765     12.62092        -0.038155      0.357501      0.261717
      7.21705     24.96369      8.64025         0.102564     -0.032546     -0.041853
      0.10882      3.27545      3.78732        -0.745493     -0.576011      0.036423
      2.02209      3.30741      0.89054         0.475189      0.206442      0.031106
      0.09343      3.29781      9.30689         0.004591     -0.139959      0.033096
      2.01845      3.30883      6.34954         0.019619     -0.189318     -0.037347
      0.09207      3.29748     14.77046        -0.171489     -0.225290      0.034281
      2.02789      3.29062     11.84432        -0.112183     -0.214365     -0.041794
      3.95035      3.30486      3.82677        -0.127773     -0.287099      0.085840
      5.87125      3.27304      0.94624         0.041368     -0.044024      0.019475
      3.96100      3.28830      9.29901        -0.266598     -0.294634      0.078413
      5.89772      3.28702      6.40116        -0.088533     -0.232397     -0.059245
      3.96617      3.29244     14.76231        -0.300979     -0.300381      0.087831
      5.89503      3.28665     11.85841        -0.151702     -0.222682     -0.049996
      0.09080     19.55973      3.67524        -0.091510      0.223400     -0.067460
      2.04321     19.53277      6.57013        -0.034904      0.398739      0.145833
      0.08872     19.54090      9.08476        -0.045012      0.230216     -0.060897
      2.02605     19.55190     12.04296        -0.023668      0.231431      0.060656
      0.08906     19.54741     14.57153        -0.171821      0.305109     -0.072008
      2.02114     19.55183      1.09497        -0.111183      0.248073      0.057511
      3.95098     19.54077      3.63811        -0.207993      0.360561     -0.104853
      5.87667     19.57494      6.50553        -0.118874      0.326795      0.123852
      3.96376     19.56324      9.11348        -0.254469      0.350128     -0.127804
      5.89219     19.56777     12.01681        -0.122134      0.250054      0.064715
      3.95907     19.55309     14.57862        -0.293322      0.377628     -0.116303
      5.90330     19.56093      1.07365        -0.182046      0.268063      0.057955
      7.00624      2.74228      3.80031         0.638330      0.482022      0.148913
      1.21489      2.78623      0.84303        -0.549596     -0.241690     -0.192424
      7.01021      2.77560      9.38001        -0.110672      0.041940      0.168479
      1.20740      2.77798      6.27301        -0.125638      0.055632     -0.164292
      7.00133      2.78299     14.86515         0.051900      0.143159      0.146848
      1.20161      2.78530     11.72724         0.005350      0.126891     -0.157723
      3.11829      2.80937      3.94923         0.028806      0.136958      0.162346
      5.03710      2.80005      0.78138        -0.105126      0.087764     -0.160465
      3.12913      2.78895      9.43037         0.146258      0.201509      0.143072
      5.07062      2.79681      6.24044        -0.017388      0.108776     -0.167044
      3.13186      2.79540     14.89423         0.177311      0.220686      0.138624
      5.06657      2.78901     11.71984         0.036176      0.145645     -0.148440
      7.00238     20.08263      3.63092         0.018220     -0.112064     -0.150376
      1.24176     20.07934      6.66432        -0.034389     -0.156428      0.134767
      7.01628     20.08419      9.02901        -0.041004     -0.099936     -0.144816
      1.21291     20.07947     12.13350        -0.072736     -0.095283      0.157904
      6.99718     20.05875     14.46341         0.078240     -0.175972     -0.140100
      1.19804     20.06656      1.18900        -0.004531     -0.119002      0.155223
      3.12003     20.04185      3.51358         0.118108     -0.202708     -0.138418
      5.03523     20.02918      6.70404         0.045309     -0.152148      0.133568
      3.12895     20.04872      8.94867         0.161980     -0.220172     -0.121160
      5.05797     20.05341     12.16117         0.022253     -0.129572      0.156083
      3.12439     20.04894     14.44405         0.188415     -0.229855     -0.134639
      5.07247     20.05475      1.21518         0.068733     -0.142309      0.155769
      6.37532     27.05376     10.53396         0.025274      0.023907     -0.130387
      5.65877     26.06969     11.82082        -0.105175      0.022351     -0.052794
      7.41304     26.28215     11.75017         0.032922     -0.107019     -0.059401
      7.20986     23.41658     11.64978        -0.012226      0.106786     -0.095160
      5.50388     23.87764     11.74946        -0.086498     -0.025850     -0.083440
      6.07050     22.88439     10.39344         0.016357     -0.012712     -0.131688
      6.13131     27.17982      7.07454         0.068944      0.348984      0.414262
      6.74948     26.48220      5.58127         0.201417     -0.047780     -0.151358
      5.04948     26.28884      5.99484        -0.169681      0.127031      0.035302
      4.89829     24.10154      5.92727        -0.157344     -0.112746      0.040194
      6.55836     23.69714      5.49866         0.184080      0.031943     -0.115756
      5.84012     23.00703      6.94935         0.022179     -0.410640      0.409270
      0.37739     26.17917      8.61467        -0.214756     -0.141378      0.007990
      0.22841     23.65130      8.53596        -0.225358      0.190476      0.015527
      6.56574     24.95191     10.28170         0.054240      0.008180     -0.623672
      6.32094     25.06661      7.12528         0.278468     -0.034482      0.787266
      6.50934     26.13646     11.12059         0.077409      0.174849      0.098592
      6.33561     23.73294     11.03637         0.099812     -0.197480      0.176828
      6.06280     26.31485      6.42681        -0.118262     -0.375240     -0.225696
      5.89637     23.90960      6.35544        -0.058271      0.432628     -0.272198
 -----------------------------------------------------------------------------------
    total drift:                               -0.103042      0.197736      0.048350


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -897.7046146187 eV

  energy  without entropy=     -897.7190237189  energy(sigma->0) =     -897.70941765
 
 d Force = 0.3859865E+00[ 0.265E+00, 0.507E+00]  d Energy = 0.3888502E+00-0.286E-02
 d Force =-0.1685156E+02[-0.138E+02,-0.199E+02]  d Ewald  =-0.1682813E+02-0.234E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.388850  1 .order   -0.385987   -0.507202   -0.264771
  (g-gl).g = 0.141E+01      g.g   = 0.139E+01  gl.gl    = 0.144E+01
 g(Force)  = 0.139E+01   g(Stress)= 0.000E+00 ortho     = 0.132E+00
 gamma     =   0.97829
 trial     =   0.33453
 opt step  =   0.65535  (harmonic =   0.69990) maximal distance =0.12980525
 next E    =  -897.834099   (d E  =  -0.51833)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.9715578E-01  (-0.5642534E+01)
 number of electron     595.9999841 magnetization 
 augmentation part       -4.7621395 magnetization 

  free energy =  -0.897607450215E+03  energy without entropy=  -0.897621552362E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2076563E+00  (-0.2173688E+00)
 number of electron     595.9999842 magnetization 
 augmentation part       -4.7975616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0142
  1.0142

  free energy =  -0.897815106487E+03  energy without entropy=  -0.897829056836E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.6285972E-02  (-0.5710182E-02)
 number of electron     595.9999842 magnetization 
 augmentation part       -4.7779278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4240
  1.0595  1.7884

  free energy =  -0.897821392459E+03  energy without entropy=  -0.897835369956E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.5865869E-02  (-0.2507011E-02)
 number of electron     595.9999842 magnetization 
 augmentation part       -4.7970561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4096
  2.2856  0.9717  0.9717

  free energy =  -0.897827258328E+03  energy without entropy=  -0.897841269607E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.6842702E-03  (-0.6650797E-03)
 number of electron     595.9999842 magnetization 
 augmentation part       -4.8008521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3653
  2.4862  0.9117  1.0316  1.0316

  free energy =  -0.897827942598E+03  energy without entropy=  -0.897841885088E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2434407E-03  (-0.2029077E-03)
 number of electron     595.9999842 magnetization 
 augmentation part       -4.7924370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3513
  2.5630  1.0035  1.0035  1.0932  1.0932

  free energy =  -0.897828186039E+03  energy without entropy=  -0.897842139519E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1859787E-03  (-0.2611749E-04)
 number of electron     595.9999842 magnetization 
 augmentation part       -4.7919711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4070
  2.6364  1.7036  1.1677  0.8712  1.0315  1.0315

  free energy =  -0.897828372018E+03  energy without entropy=  -0.897842330165E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2208771E-03  (-0.1441037E-04)
 number of electron     595.9999842 magnetization 
 augmentation part       -4.7924175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3918
  2.7143  2.0186  1.0579  0.9692  0.9692  1.0065  1.0065

  free energy =  -0.897828592895E+03  energy without entropy=  -0.897842549711E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1022142E-03  (-0.5434077E-05)
 number of electron     595.9999842 magnetization 
 augmentation part       -4.7924136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4094
  2.6861  2.0155  1.2786  1.2786  0.9629  0.9629  1.0455  1.0455

  free energy =  -0.897828695109E+03  energy without entropy=  -0.897842653675E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.9333317E-04  (-0.3866188E-05)
 number of electron     595.9999842 magnetization 
 augmentation part       -4.7924572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4103
  2.8421  2.3395  0.8851  1.1429  1.1429  1.1706  1.1706  0.9995  0.9995

  free energy =  -0.897828788442E+03  energy without entropy=  -0.897842747782E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.5698174E-04  (-0.9030080E-06)
 number of electron     595.9999842 magnetization 
 augmentation part       -4.7924491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5475
  3.3761  2.5986  1.9329  1.0881  1.0881  1.1959  1.1959  0.9615  0.9615  1.0766

  free energy =  -0.897828845424E+03  energy without entropy=  -0.897842805217E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.6713879E-04  (-0.3437141E-05)
 number of electron     595.9999842 magnetization 
 augmentation part       -4.7923738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4833
  3.6576  2.6387  2.0777  1.0700  1.0700  1.0985  1.0985  1.0041  1.0041  0.9845
  0.6129

  free energy =  -0.897828912563E+03  energy without entropy=  -0.897842873965E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1501538E-04  (-0.1195367E-05)
 number of electron     595.9999842 magnetization 
 augmentation part       -4.7926082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4986
  4.0175  2.6142  1.9417  1.0545  1.0545  1.0407  1.0407  1.1888  1.1888  0.9020
  0.9697  0.9697

  free energy =  -0.897828927578E+03  energy without entropy=  -0.897842889681E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.9474286E-05  (-0.8741575E-06)
 number of electron     595.9999842 magnetization 
 augmentation part       -4.7926082 magnetization 

  free energy =  -0.897828937052E+03  energy without entropy=  -0.897842899665E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.2494       2 -87.2492       3 -87.2433       4 -87.2455       5 -87.4367
       6 -87.4542       7 -87.4350       8 -87.4533       9 -87.1713      10 -87.1593
      11 -87.1581      12 -87.1532      13 -87.2400      14 -87.2452      15 -87.2365
      16 -87.2405      17 -87.2436      18 -87.2449      19 -87.2476      20 -87.2428
      21 -87.4548      22 -87.4507      23 -87.4537      24 -87.4494      25 -87.1580
      26 -87.1628      27 -87.1559      28 -87.1541      29 -87.2357      30 -87.2335
      31 -87.2364      32 -87.2322      33 -87.2448      34 -87.2440      35 -87.2445
      36 -87.2460      37 -87.4336      38 -87.4321      39 -87.4404      40 -87.4461
      41 -87.1619      42 -87.1545      43 -87.1637      44 -87.1598      45 -87.2362
      46 -87.2357      47 -87.2336      48 -87.2383      49 -87.2456      50 -87.2457
      51 -87.2470      52 -87.2485      53 -87.4097      54 -87.4361      55 -87.4246
      56 -87.4531      57 -87.1539      58 -87.1401      59 -87.1619      60 -87.1543
      61 -87.2371      62 -87.2414      63 -87.2436      64 -87.2452      65 -87.2464
      66 -87.2468      67 -87.2437      68 -87.2476      69 -87.4467      70 -87.4389
      71 -87.4581      72 -87.4347      73 -87.1549      74 -87.1578      75 -87.1569
      76 -87.1620      77 -87.2363      78 -87.2365      79 -87.2367      80 -87.2378
      81 -87.2450      82 -87.2433      83 -87.2495      84 -87.2448      85 -87.4290
      86 -87.4342      87 -87.4275      88 -87.4327      89 -87.1584      90 -87.1545
      91 -87.1721      92 -87.1655      93 -87.2337      94 -87.2346      95 -87.2370
      96 -87.2328      97 -87.2454      98 -74.4347      99 -74.3903     100 -74.4371
     101 -74.4310     102 -74.4103     103 -74.4375     104 -74.4415     105 -74.3944
     106 -74.4516     107 -74.4018     108 -74.4444     109 -74.4169     110 -74.4113
     111 -74.4563     112 -74.4501     113 -74.4551     114 -74.4402     115 -74.4391
     116 -74.4330     117 -74.4317     118 -74.4786     119 -74.4576     120 -74.4618
     121 -74.4110     122 -38.3823     123 -39.1139     124 -38.5767     125 -38.5921
     126 -38.3814     127 -38.4918     128 -38.3924     129 -38.6003     130 -38.3119
     131 -38.4760     132 -38.2671     133 -38.4475     134 -38.5044     135 -38.5610
     136 -38.5237     137 -38.5827     138 -38.3843     139 -38.4970     140 -38.3258
     141 -38.4147     142 -38.3153     143 -38.4899     144 -38.2821     145 -38.4193
     146 -35.8481     147 -35.6764     148 -35.4382     149 -35.4402     150 -35.7065
     151 -35.8658     152 -35.8070     153 -35.3694     154 -35.7297     155 -35.7208
     156 -35.3886     157 -35.8272     158 -34.2817     159 -34.2856     160 -66.8312
     161 -66.8574     162 -52.8958     163 -52.9005     164 -52.8713     165 -52.8732
 
 
 
 E-fermi :   1.9092     XC(G=0):  -6.8153     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8772      2.00000
      2     -18.8234      2.00000
      3     -18.7982      2.00000
      4     -18.7652      2.00000
      5     -18.7492      2.00000
      6     -18.7449      2.00000
      7     -18.7077      2.00000
      8     -18.6861      2.00000
      9     -18.6681      2.00000
     10     -18.6667      2.00000
     11     -18.6549      2.00000
     12     -18.6518      2.00000
     13     -18.6423      2.00000
     14     -18.6407      2.00000
     15     -18.6274      2.00000
     16     -18.6198      2.00000
     17     -18.6138      2.00000
     18     -18.6045      2.00000
     19     -18.5994      2.00000
     20     -18.5967      2.00000
     21     -18.5947      2.00000
     22     -18.5852      2.00000
     23     -18.5393      2.00000
     24     -18.5362      2.00000
     25     -16.2060      2.00000
     26     -15.9681      2.00000
     27     -11.2847      2.00000
     28     -11.2422      2.00000
     29      -9.9471      2.00000
     30      -9.6839      2.00000
     31      -9.5941      2.00000
     32      -9.4797      2.00000
     33      -9.4787      2.00000
     34      -9.2413      2.00000
     35      -9.2390      2.00000
     36      -9.0939      2.00000
     37      -9.0115      2.00000
     38      -8.7205      2.00000
     39      -8.7159      2.00000
     40      -8.4775      2.00000
     41      -8.2858      2.00000
     42      -8.2774      2.00000
     43      -8.0961      2.00000
     44      -8.0910      2.00000
     45      -8.0796      2.00000
     46      -8.0764      2.00000
     47      -7.9960      2.00000
     48      -7.9906      2.00000
     49      -7.9118      2.00000
     50      -7.8535      2.00000
     51      -7.8307      2.00000
     52      -7.8257      2.00000
     53      -7.8245      2.00000
     54      -7.8240      2.00000
     55      -7.8183      2.00000
     56      -7.7513      2.00000
     57      -7.7504      2.00000
     58      -7.7286      2.00000
     59      -7.7197      2.00000
     60      -7.7073      2.00000
     61      -7.7041      2.00000
     62      -7.7027      2.00000
     63      -7.6937      2.00000
     64      -7.4890      2.00000
     65      -7.4563      2.00000
     66      -7.4170      2.00000
     67      -7.4093      2.00000
     68      -7.3854      2.00000
     69      -7.3740      2.00000
     70      -7.2434      2.00000
     71      -7.1220      2.00000
     72      -7.0908      2.00000
     73      -7.0523      2.00000
     74      -7.0486      2.00000
     75      -7.0292      2.00000
     76      -7.0208      2.00000
     77      -6.8623      2.00000
     78      -6.8323      2.00000
     79      -6.8234      2.00000
     80      -6.7823      2.00000
     81      -6.7640      2.00000
     82      -6.7403      2.00000
     83      -6.7288      2.00000
     84      -6.5305      2.00000
     85      -6.5083      2.00000
     86      -6.4917      2.00000
     87      -6.4169      2.00000
     88      -6.4151      2.00000
     89      -6.4075      2.00000
     90      -6.4040      2.00000
     91      -6.0469      2.00000
     92      -5.7922      2.00000
     93      -5.6468      2.00000
     94      -5.6397      2.00000
     95      -5.6158      2.00000
     96      -5.6092      2.00000
     97      -5.6064      2.00000
     98      -5.6056      2.00000
     99      -5.5952      2.00000
    100      -5.5923      2.00000
    101      -5.5471      2.00000
    102      -5.4877      2.00000
    103      -5.4733      2.00000
    104      -5.3742      2.00000
    105      -5.0316      2.00000
    106      -5.0263      2.00000
    107      -5.0132      2.00000
    108      -4.9732      2.00000
    109      -4.9714      2.00000
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    310       3.6851     -0.00000
    311       3.7729     -0.00000
    312       3.7749     -0.00000
    313       3.7763     -0.00000
    314       3.7773     -0.00000
    315       4.0986     -0.00000
    316       4.0998     -0.00000
    317       4.1022     -0.00000
    318       4.1093     -0.00000
    319       4.1135     -0.00000
    320       4.1183     -0.00000
    321       4.1207     -0.00000
    322       4.1228     -0.00000
    323       4.1266     -0.00000
    324       4.1291     -0.00000
    325       4.2755     -0.00000
    326       4.2788     -0.00000
    327       4.2826     -0.00000
    328       4.2864     -0.00000
    329       4.4516     -0.00000
    330       4.4544     -0.00000
    331       4.4560     -0.00000
    332       4.4588     -0.00000
    333       4.5372     -0.00000
    334       4.5401     -0.00000
    335       4.6221     -0.00000
    336       4.6250     -0.00000
    337       4.7588     -0.00000
    338       4.7707     -0.00000
    339       4.7774     -0.00000
    340       4.7849     -0.00000
    341       4.9074     -0.00000
    342       4.9093     -0.00000
    343       4.9121     -0.00000
    344       4.9141     -0.00000
    345       4.9411     -0.00000
    346       4.9466     -0.00000
    347       4.9478     -0.00000
    348       4.9503     -0.00000
    349       5.0032     -0.00000
    350       5.0125     -0.00000
    351       5.1772     -0.00000
    352       5.1810     -0.00000
    353       5.1863     -0.00000
    354       5.1897     -0.00000
    355       5.1928     -0.00000
    356       5.1970     -0.00000
    357       5.1975     -0.00000
    358       5.2001     -0.00000
    359       5.3129     -0.00000
    360       5.3928     -0.00000
    361       5.4024     -0.00000
    362       5.4225     -0.00000
    363       5.4260     -0.00000
    364       5.4268     -0.00000
    365       5.4278     -0.00000
    366       5.4319     -0.00000
    367       5.4705     -0.00000
    368       5.4743     -0.00000
    369       5.4799     -0.00000
    370       5.5173     -0.00000
    371       5.5278     -0.00000
    372       5.5292     -0.00000
    373       5.5456     -0.00000
    374       5.5895     -0.00000
    375       5.6341     -0.00000
    376       5.6568     -0.00000
    377       5.6641     -0.00000
    378       5.6699     -0.00000
    379       5.6878     -0.00000
    380       5.6898     -0.00000
    381       5.7050     -0.00000
    382       5.7156     -0.00000
    383       5.7387     -0.00000
    384       5.7463     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.884  26.350  -0.000   0.001  -0.000  -0.000   0.001  -0.000
 26.350  36.771  -0.000   0.001  -0.000  -0.000   0.001  -0.000
 -0.000  -0.000   4.249   0.000  -0.000   7.920   0.000  -0.000
  0.001   0.001   0.000   4.249  -0.000   0.000   7.920  -0.000
 -0.000  -0.000  -0.000  -0.000   4.248  -0.000  -0.000   7.920
 -0.000  -0.000   7.920   0.000  -0.000  14.776   0.000  -0.000
  0.001   0.001   0.000   7.920  -0.000   0.000  14.776  -0.000
 -0.000  -0.000  -0.000  -0.000   7.920  -0.000  -0.000  14.775
 total augmentation occupancy for first ion, spin component:           1
  5.527  -2.061  -0.001   0.001  -0.000  -0.000   0.001  -0.000
 -2.061   0.881   0.002  -0.006   0.001  -0.000   0.001  -0.000
 -0.001   0.002   2.902  -0.004  -0.000  -0.649   0.001  -0.000
  0.001  -0.006  -0.004   2.895   0.001   0.001  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.935  -0.000  -0.000  -0.654
 -0.000  -0.000  -0.649   0.001  -0.000   0.153  -0.000   0.000
  0.001   0.001   0.001  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23164.33673-32103.59892 22593.04232    69.19270   -22.82454   109.60434
  Hartree 30093.50978-24328.16422 29857.26420    40.29812   -26.85488    73.12216
  E(xc)   -2178.77370 -2176.40903 -2181.61567     0.08622     0.07145     0.12575
  Local  -60613.07047 49128.79580-60089.67671  -104.23962    53.52346  -178.43261
  n-local  2993.91728  3008.74878  2976.42591     0.56851    -0.50562     0.58578
  augment  -404.98338  -400.14173  -378.75193    -0.19583    -0.21551    -0.13610
  Kinetic  6686.22494  6607.35867  6957.05328    -3.91455    -3.26257    -4.81710
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total        3.5122007     -1.0596323     -3.9075962      1.7955503     -0.0681986      0.0522145
  in kB        1.5578942     -0.4700173     -1.7332783      0.7964457     -0.0302506      0.0231606
  external PRESSURE =      -0.2151338 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.500E-01 0.274E+02 0.157E+01   -.342E-01 -.273E+02 -.174E+01   -.302E-01 -.444E-01 0.144E+00   0.274E-05 0.702E-04 0.366E-04
   0.370E-01 -.158E+02 0.164E+01   -.225E-01 0.158E+02 -.146E+01   -.287E-01 0.363E-01 -.149E+00   0.337E-06 -.203E-05 0.209E-04
   0.355E-01 0.272E+02 0.146E+01   -.196E-01 -.272E+02 -.125E+01   -.317E-01 -.380E-01 -.173E+00   0.266E-05 0.704E-04 0.520E-04
   0.113E-01 -.163E+02 0.843E+00   0.554E-02 0.162E+02 -.105E+01   -.314E-01 0.469E-01 0.165E+00   0.469E-05 0.299E-05 -.114E-04
   0.357E+01 -.130E+03 -.619E+01   -.396E+01 0.129E+03 0.866E+01   0.489E+00 0.671E+00 -.252E+01   0.108E-03 0.969E-03 -.265E-03
   0.600E+01 0.145E+03 0.260E+02   -.629E+01 -.144E+03 -.286E+02   0.330E+00 -.625E+00 0.256E+01   0.132E-03 -.127E-02 0.158E-03
   0.611E+01 -.125E+03 0.343E+02   -.646E+01 0.124E+03 -.367E+02   0.371E+00 0.690E+00 0.243E+01   0.915E-04 0.114E-02 0.214E-03
   0.338E+01 0.149E+03 -.166E+02   -.394E+01 -.148E+03 0.192E+02   0.598E+00 -.131E+01 -.280E+01   0.170E-03 -.203E-02 -.750E-03
   0.104E+01 0.124E+03 0.905E+00   -.993E+00 -.124E+03 -.193E+01   -.377E-01 -.155E+00 0.672E+00   0.153E-04 -.434E-03 0.450E-04
   0.592E+00 -.115E+03 0.906E+01   -.552E+00 0.116E+03 -.795E+01   -.478E-01 0.184E+00 -.794E+00   0.171E-04 0.373E-03 -.426E-04
   0.956E+00 0.121E+03 0.590E+01   -.899E+00 -.122E+03 -.486E+01   -.610E-01 -.129E+00 -.601E+00   0.280E-04 -.458E-03 -.160E-04
   0.718E+00 -.117E+03 0.309E+00   -.680E+00 0.118E+03 -.137E+01   -.680E-01 0.113E+00 0.677E+00   0.302E-04 0.413E-03 0.155E-04
   -.289E+00 -.599E+02 0.966E+00   0.266E+00 0.600E+02 -.136E+01   -.839E-02 -.544E+00 0.664E+00   -.243E-05 0.448E-04 -.663E-05
   -.277E+00 0.727E+02 0.390E+01   0.250E+00 -.728E+02 -.358E+01   -.833E-02 0.453E+00 -.570E+00   -.414E-06 -.183E-04 0.128E-04
   -.330E+00 -.584E+02 0.558E+01   0.326E+00 0.585E+02 -.517E+01   -.210E-01 -.502E+00 -.643E+00   0.123E-04 -.157E-05 0.686E-05
   -.291E+00 0.732E+02 -.155E+01   0.274E+00 -.733E+02 0.117E+01   -.159E-01 0.443E+00 0.602E+00   0.191E-04 -.340E-04 -.219E-04
   0.133E-01 0.271E+02 -.685E+00   -.911E-02 -.271E+02 0.485E+00   -.229E-01 -.306E-01 0.162E+00   0.140E-06 0.882E-04 0.760E-05
   0.485E-01 -.141E+02 0.149E+00   -.314E-01 0.140E+02 0.489E-01   -.310E-01 0.398E-01 -.157E+00   0.241E-05 -.491E-04 0.282E-04
   -.837E-02 0.271E+02 -.130E+01   0.195E-01 -.271E+02 0.149E+01   -.278E-01 -.516E-01 -.146E+00   0.632E-05 0.781E-04 -.143E-04
   -.135E-01 -.142E+02 0.106E+01   0.256E-01 0.142E+02 -.127E+01   -.287E-01 0.301E-01 0.169E+00   0.427E-05 -.346E-04 0.457E-04
   0.424E+01 -.118E+03 -.289E+02   -.459E+01 0.117E+03 0.312E+02   0.472E+00 0.700E+00 -.230E+01   0.803E-04 0.489E-03 -.959E-06
   0.504E+01 0.134E+03 0.226E+02   -.540E+01 -.133E+03 -.251E+02   0.461E+00 -.734E+00 0.252E+01   0.951E-04 -.106E-02 0.739E-04
   0.519E+01 -.125E+03 0.120E+02   -.555E+01 0.124E+03 -.144E+02   0.473E+00 0.784E+00 0.241E+01   0.822E-04 0.872E-03 0.291E-03
   0.532E+01 0.137E+03 -.190E+02   -.572E+01 -.136E+03 0.214E+02   0.511E+00 -.725E+00 -.247E+01   0.109E-04 -.114E-02 -.268E-03
   0.449E+00 0.120E+03 -.440E+01   -.424E+00 -.120E+03 0.337E+01   -.137E-01 -.164E+00 0.633E+00   0.188E-04 -.363E-03 0.484E-04
   0.422E+00 -.105E+03 0.347E+01   -.417E+00 0.105E+03 -.237E+01   0.264E-02 0.102E+00 -.679E+00   0.923E-05 0.210E-03 -.666E-04
   0.388E+00 0.121E+03 -.685E+00   -.351E+00 -.122E+03 0.170E+01   -.166E-01 -.167E+00 -.600E+00   0.149E-04 -.391E-03 0.618E-05
   0.554E+00 -.106E+03 0.381E+00   -.489E+00 0.106E+03 -.151E+01   -.325E-01 0.535E-01 0.671E+00   0.341E-04 0.292E-03 -.206E-04
   -.332E+00 -.571E+02 -.402E+01   0.313E+00 0.572E+02 0.364E+01   -.173E-01 -.523E+00 0.636E+00   0.317E-05 -.909E-04 -.554E-05
   -.311E+00 0.704E+02 0.270E+01   0.298E+00 -.705E+02 -.233E+01   -.190E-01 0.496E+00 -.609E+00   0.477E-05 0.349E-04 0.272E-04
   -.435E+00 -.582E+02 -.445E+00   0.422E+00 0.584E+02 0.811E+00   -.164E-01 -.514E+00 -.617E+00   0.119E-04 -.748E-04 0.172E-06
   -.346E+00 0.706E+02 -.110E+01   0.320E+00 -.708E+02 0.728E+00   -.130E-01 0.508E+00 0.612E+00   0.179E-04 0.225E-04 0.341E-04
   0.580E-01 0.273E+02 -.940E+00   -.413E-01 -.273E+02 0.736E+00   -.319E-01 -.394E-01 0.177E+00   0.259E-05 0.490E-04 -.514E-04
   0.141E-01 -.157E+02 -.175E+01   -.565E-02 0.157E+02 0.195E+01   -.251E-01 0.340E-01 -.162E+00   0.329E-05 -.277E-04 -.407E-04
   0.185E-01 0.273E+02 -.129E+00   -.545E-02 -.272E+02 0.329E+00   -.295E-01 -.229E-01 -.165E+00   0.108E-04 0.508E-04 -.441E-04
   -.126E-01 -.152E+02 -.194E+01   0.285E-01 0.151E+02 0.175E+01   -.311E-01 0.417E-01 0.161E+00   0.837E-05 -.452E-04 -.260E-04
   0.547E+01 -.140E+03 -.304E+02   -.583E+01 0.140E+03 0.327E+02   0.473E+00 0.517E+00 -.229E+01   0.642E-04 0.406E-03 0.161E-03
   0.585E+01 0.145E+03 0.149E+02   -.619E+01 -.144E+03 -.173E+02   0.453E+00 -.513E+00 0.236E+01   0.272E-04 -.444E-03 -.105E-03
   0.575E+01 -.144E+03 0.206E+02   -.608E+01 0.144E+03 -.230E+02   0.452E+00 0.675E+00 0.244E+01   0.377E-04 0.665E-03 0.225E-03
   0.565E+01 0.142E+03 -.296E+02   -.602E+01 -.141E+03 0.320E+02   0.484E+00 -.675E+00 -.249E+01   0.444E-04 -.913E-03 -.186E-03
   0.953E+00 0.126E+03 -.499E+01   -.907E+00 -.126E+03 0.389E+01   -.116E-01 -.115E+00 0.686E+00   0.231E-04 -.419E-03 0.135E-05
   0.371E+00 -.113E+03 -.302E+01   -.348E+00 0.114E+03 0.413E+01   -.977E-02 0.483E-01 -.703E+00   0.216E-04 0.258E-03 0.392E-04
   0.828E+00 0.126E+03 0.259E+01   -.747E+00 -.126E+03 -.155E+01   -.606E-01 -.807E-01 -.564E+00   0.497E-04 -.529E-03 -.831E-04
   0.156E+00 -.111E+03 -.902E+01   -.147E+00 0.111E+03 0.798E+01   0.151E-01 0.132E+00 0.648E+00   0.242E-04 0.266E-03 0.846E-04
   -.313E+00 -.624E+02 -.443E+01   0.298E+00 0.625E+02 0.405E+01   -.176E-01 -.489E+00 0.629E+00   0.607E-05 0.304E-04 -.148E-04
   -.354E+00 0.724E+02 0.418E+00   0.316E+00 -.726E+02 -.549E-01   -.924E-02 0.500E+00 -.608E+00   0.373E-05 -.243E-04 -.112E-04
   -.317E+00 -.629E+02 0.213E+01   0.307E+00 0.630E+02 -.175E+01   -.171E-01 -.513E+00 -.640E+00   0.213E-04 0.692E-04 -.131E-04
   -.387E+00 0.717E+02 -.451E+01   0.364E+00 -.718E+02 0.414E+01   -.107E-01 0.506E+00 0.645E+00   0.161E-04 0.805E-06 -.885E-06
   -.475E-01 0.273E+02 0.155E+01   0.570E-01 -.272E+02 -.175E+01   -.275E-01 -.289E-01 0.158E+00   -.563E-06 0.594E-04 0.398E-04
   -.332E-01 -.159E+02 0.166E+01   0.438E-01 0.158E+02 -.146E+01   -.272E-01 0.404E-01 -.162E+00   0.421E-06 0.326E-05 0.144E-04
   -.331E-01 0.273E+02 0.146E+01   0.431E-01 -.273E+02 -.126E+01   -.262E-01 -.364E-01 -.166E+00   -.304E-05 0.681E-04 0.484E-04
   -.828E-02 -.163E+02 0.855E+00   0.170E-01 0.163E+02 -.104E+01   -.247E-01 0.342E-01 0.158E+00   -.336E-05 0.358E-05 -.119E-04
   0.679E+01 -.131E+03 -.866E+01   -.703E+01 0.130E+03 0.109E+02   0.317E+00 0.561E+00 -.225E+01   -.117E-03 0.213E-03 0.125E-03
   0.563E+01 0.145E+03 0.285E+02   -.581E+01 -.144E+03 -.308E+02   0.305E+00 -.593E+00 0.227E+01   -.156E-03 -.430E-03 -.310E-03
   0.477E+01 -.121E+03 0.317E+02   -.513E+01 0.120E+03 -.341E+02   0.493E+00 0.399E+00 0.244E+01   0.902E-04 0.818E-03 0.104E-03
   0.372E+01 0.148E+03 -.157E+02   -.416E+01 -.148E+03 0.182E+02   0.595E+00 -.967E+00 -.264E+01   0.983E-04 -.135E-02 -.448E-03
   0.130E+00 0.122E+03 0.836E+00   -.105E+00 -.123E+03 -.189E+01   0.657E-02 0.253E-01 0.637E+00   -.135E-04 -.407E-03 0.299E-04
   0.435E+00 -.114E+03 0.883E+01   -.405E+00 0.115E+03 -.771E+01   0.371E-02 -.135E+00 -.759E+00   -.134E-04 0.364E-03 -.493E-04
   -.226E+00 0.122E+03 0.614E+01   0.198E+00 -.122E+03 -.511E+01   0.105E+00 -.884E-01 -.590E+00   -.168E-04 -.420E-03 -.227E-04
   -.504E-01 -.117E+03 0.263E+00   0.246E-01 0.118E+03 -.134E+01   0.118E+00 0.422E-01 0.673E+00   -.247E-04 0.376E-03 0.156E-04
   -.475E+00 -.599E+02 0.114E+01   0.453E+00 0.600E+02 -.151E+01   -.137E-01 -.472E+00 0.598E+00   0.321E-05 0.547E-04 0.131E-05
   -.525E+00 0.726E+02 0.405E+01   0.506E+00 -.727E+02 -.369E+01   -.173E-01 0.448E+00 -.584E+00   0.232E-05 -.387E-04 0.582E-05
   -.373E+00 -.587E+02 0.516E+01   0.346E+00 0.588E+02 -.483E+01   -.146E-01 -.386E+00 -.542E+00   -.534E-05 0.603E-05 0.807E-05
   -.471E+00 0.733E+02 -.122E+01   0.455E+00 -.734E+02 0.904E+00   -.197E-01 0.426E+00 0.549E+00   -.124E-04 -.306E-04 -.168E-04
   -.121E-01 0.271E+02 -.677E+00   0.315E-01 -.271E+02 0.488E+00   -.340E-01 -.324E-01 0.156E+00   0.476E-06 0.791E-04 0.412E-05
   -.442E-01 -.141E+02 0.131E+00   0.522E-01 0.141E+02 0.591E-01   -.253E-01 0.428E-01 -.157E+00   -.933E-06 -.460E-04 0.294E-04
   0.144E-01 0.271E+02 -.129E+01   0.284E-02 -.271E+02 0.148E+01   -.313E-01 -.320E-01 -.159E+00   -.573E-05 0.741E-04 -.157E-04
   0.187E-01 -.143E+02 0.108E+01   -.492E-02 0.143E+02 -.127E+01   -.281E-01 0.459E-01 0.157E+00   -.390E-05 -.289E-04 0.468E-04
   0.818E+01 -.119E+03 -.280E+02   -.845E+01 0.119E+03 0.303E+02   0.383E+00 0.555E+00 -.220E+01   -.162E-03 0.158E-04 0.253E-03
   0.766E+01 0.134E+03 0.226E+02   -.787E+01 -.133E+03 -.250E+02   0.335E+00 -.473E+00 0.238E+01   -.136E-03 -.304E-03 -.287E-03
   0.639E+01 -.121E+03 0.988E+01   -.677E+01 0.120E+03 -.123E+02   0.481E+00 0.673E+00 0.238E+01   0.903E-04 0.751E-03 0.295E-03
   0.626E+01 0.133E+03 -.161E+02   -.664E+01 -.133E+03 0.185E+02   0.521E+00 -.501E+00 -.242E+01   0.167E-03 -.123E-02 -.366E-03
   0.363E+00 0.120E+03 -.412E+01   -.363E+00 -.120E+03 0.312E+01   0.291E-01 -.129E+00 0.584E+00   -.192E-04 -.305E-03 0.410E-04
   0.250E+00 -.105E+03 0.286E+01   -.255E+00 0.105E+03 -.182E+01   0.302E-01 0.910E-02 -.603E+00   -.174E-04 0.198E-03 -.697E-04
   0.381E+00 0.121E+03 -.535E+00   -.374E+00 -.121E+03 0.158E+01   0.391E-01 -.128E+00 -.643E+00   -.308E-05 -.357E-03 0.112E-04
   0.349E+00 -.106E+03 0.831E+00   -.336E+00 0.106E+03 -.190E+01   0.234E-01 0.240E-01 0.586E+00   -.152E-04 0.244E-03 -.358E-04
   -.381E+00 -.573E+02 -.379E+01   0.372E+00 0.575E+02 0.345E+01   -.168E-01 -.456E+00 0.570E+00   -.572E-06 -.807E-04 -.725E-05
   -.453E+00 0.705E+02 0.256E+01   0.432E+00 -.706E+02 -.221E+01   -.143E-01 0.474E+00 -.592E+00   -.404E-05 0.258E-04 0.298E-04
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 -----------------------------------------------------------------------------------------------
   0.679E+03 0.299E+01 -.792E+00   0.426E-12 -.181E-11 -.284E-13   -.679E+03 -.276E+01 0.838E+00   0.209E-01 -.174E-01 0.158E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.013627      0.018614     -0.029655
      0.00000     12.39458      3.05075        -0.013421     -0.015532      0.033666
      1.93346     10.46111      5.78509        -0.015057      0.009685      0.036072
      1.93346     12.39458      1.68358        -0.013944     -0.007195     -0.037780
     -0.05115     18.06390      4.44036         0.094464      0.065047     -0.056280
     -0.04333      4.77182      3.02558         0.041504      0.022208      0.031780
      1.88363     18.06154      5.77452         0.016535     -0.061585      0.033081
      1.88654      4.79489      1.68823         0.045832     -0.334507     -0.207655
     -0.05277      6.67543      4.45080         0.014835     -0.407584     -0.353207
     -0.04784     16.16731      3.01269        -0.006437      0.446326      0.314934
      1.87952      6.67961      5.74884        -0.003983     -0.371950      0.435652
      1.88673     16.17498      1.71840        -0.029316      0.365017     -0.379257
      0.00000     14.32804      4.41792        -0.030592     -0.379569      0.268703
      0.00000      8.52765      3.05075        -0.034389      0.335336     -0.242895
      1.93346     14.32804      5.78509        -0.024935     -0.380972     -0.242453
      1.93346      8.52765      1.68358        -0.031995      0.341909      0.219998
      0.00000     10.46111      9.88659        -0.017989      0.009709     -0.038080
      0.00000     12.39458      8.51942        -0.013220     -0.012547      0.040398
      1.93346     10.46111     11.25376        -0.015962      0.010613      0.037068
      1.93346     12.39458      7.15225        -0.015971     -0.012977     -0.041469
     -0.06537     18.07290      9.89447         0.118566     -0.002397      0.055140
     -0.06548      4.77503      8.50960         0.099435      0.000756      0.063637
      1.86724     18.08051     11.24081         0.116930     -0.016456     -0.026515
      1.86484      4.77287      7.16811         0.112307      0.006923     -0.071797
     -0.05048      6.68478      9.92738         0.011514     -0.424842     -0.405962
     -0.04945     16.17106      8.48129         0.008804      0.363836      0.420095
      1.88279      6.68042     11.21831         0.020972     -0.398577      0.410034
      1.88658     16.16538      7.19878         0.033060      0.391584     -0.455703
      0.00000     14.32804      9.88659        -0.036022     -0.372065      0.255956
      0.00000      8.52765      8.51942        -0.031359      0.359764     -0.238749
      1.93346     14.32804     11.25376        -0.028224     -0.358834     -0.250924
      1.93346      8.52765      7.15225        -0.037882      0.356140      0.237470
      0.00000     10.46111     15.35526        -0.014595      0.008207     -0.027918
      0.00000     12.39458     13.98809        -0.016031     -0.010443      0.037572
      1.93346     10.46111      0.31642        -0.015766      0.023484      0.034215
      1.93346     12.39458     12.62092        -0.014401     -0.012603     -0.025082
     -0.06590     18.07084     15.36375         0.118126     -0.095599      0.024703
     -0.06613      4.77300     13.97380         0.111694      0.052743     -0.001001
      1.86602     18.07652      0.29794         0.119746     -0.034449      0.035804
      1.86750      4.76980     12.63493         0.115617      0.042163     -0.029961
     -0.05744      6.68035     15.39061         0.034477     -0.399673     -0.414234
     -0.04791     16.17003     13.94546         0.013653      0.375979      0.406946
      1.88225      6.68967      0.26274         0.021688     -0.365392      0.479272
      1.88481     16.17483     12.65624         0.024814      0.375570     -0.400208
      0.00000     14.32804     15.35526        -0.031567     -0.361530      0.249155
      0.00000      8.52765     13.98809        -0.046151      0.363795     -0.245459
      1.93346     14.32804      0.31642        -0.025958     -0.350172     -0.260743
      1.93346      8.52765     12.62092        -0.032797      0.338692      0.268533
      3.86693     10.46111      4.41792        -0.017323      0.022782     -0.038719
      3.86693     12.39458      3.05075        -0.015830     -0.009798      0.038541
      5.80039     10.46111      5.78509        -0.015540      0.007643      0.029594
      5.80039     12.39458      1.68358        -0.015331     -0.007261     -0.032387
      3.80734     18.06584      4.43099         0.081940     -0.098529      0.003988
      3.80580      4.78445      3.04372         0.121689      0.066929     -0.036213
      5.73965     18.07686      5.75810         0.130164     -0.140502      0.053073
      5.73741      4.77242      1.71063         0.157545     -0.196134     -0.130528
      3.81120      6.68184      4.46089         0.032356     -0.326913     -0.416396
      3.81383     16.17722      3.01446         0.034682      0.273276      0.364330
      5.74531      6.67258      5.74752         0.077021     -0.354903      0.444393
      5.74447     16.17915      1.72231         0.092446      0.334163     -0.402663
      3.86693     14.32804      4.41792        -0.034452     -0.335915      0.225543
      3.86693      8.52765      3.05075        -0.035123      0.340521     -0.223297
      5.80039     14.32804      5.78509        -0.040106     -0.297543     -0.208503
      5.80039      8.52765      1.68358        -0.034878      0.314606      0.229267
      3.86693     10.46111      9.88659        -0.013904      0.009009     -0.033814
      3.86693     12.39458      8.51942        -0.016572     -0.006119      0.033589
      5.80039     10.46111     11.25376        -0.013314      0.006793      0.035360
      5.80039     12.39458      7.15225        -0.013702     -0.007821     -0.032344
      3.80141     18.08295      9.89586         0.110531     -0.126857      0.129474
      3.79533      4.76684      8.51221         0.125387      0.159033     -0.020177
      5.73582     18.08199     11.23908         0.108292     -0.040072     -0.043453
      5.72948      4.77011      7.17742         0.145848      0.031087     -0.057688
      3.81330      6.68125      9.92563         0.029949     -0.404087     -0.422874
      3.81899     16.18007      8.48341         0.025301      0.294488      0.442591
      5.74647      6.67802     11.21724         0.046721     -0.385726      0.404427
      5.75030     16.18103      7.19366         0.036816      0.339207     -0.480760
      3.86693     14.32804      9.88659        -0.025135     -0.324781      0.233694
      3.86693      8.52765      8.51942        -0.035423      0.340475     -0.235217
      5.80039     14.32804     11.25376        -0.040613     -0.338707     -0.233920
      5.80039      8.52765      7.15225        -0.033477      0.305208      0.208945
      3.86693     10.46111     15.35526        -0.016101      0.008620     -0.026910
      3.86693     12.39458     13.98809        -0.014461     -0.005040      0.033948
      5.80039     10.46111      0.31642        -0.015662      0.014957      0.022062
      5.80039     12.39458     12.62092        -0.013889     -0.010565     -0.023776
      3.79996     18.07714     15.36745         0.131368     -0.183901      0.069955
      3.79991      4.77290     13.97764         0.126058      0.130191     -0.053560
      5.73561     18.07823      0.29604         0.124740     -0.063168      0.032363
      5.73098      4.77076     12.63828         0.149287      0.041177     -0.046814
      3.81986      6.68154     15.39407         0.024658     -0.383170     -0.460299
      3.81636     16.17504     13.94913         0.025723      0.347735      0.413109
      5.74715      6.67098      0.28456         0.057278     -0.333493      0.403124
      5.74865     16.17690     12.65882         0.045696      0.368601     -0.418068
      3.86693     14.32804     15.35526        -0.032992     -0.354720      0.238242
      3.86693      8.52765     13.98809        -0.015403      0.356929     -0.243018
      5.80039     14.32804      0.31642        -0.041630     -0.306430     -0.231260
      5.80039      8.52765     12.62092        -0.038965      0.337671      0.244712
      7.24461     24.96141      8.63817        -0.290769      0.006520     -0.116095
      0.11543      3.27581      3.79970        -0.717186     -0.463777      0.047581
      2.01333      3.29766      0.88377         2.058540      1.454460      0.389310
      0.10008      3.29645      9.31605         0.006342     -0.027148     -0.015410
      2.02308      3.30751      6.34166         0.124160     -0.015260      0.030379
      0.10188      3.29965     14.77725        -0.586728     -0.459487      0.115562
      2.03376      3.28967     11.83791        -0.212525     -0.208812     -0.055223
      3.95887      3.30507      3.83319        -0.553440     -0.498928      0.192175
      5.87129      3.26589      0.93966         0.353687      0.282574      0.156950
      3.97217      3.29070      9.30496        -0.900556     -0.679406      0.265438
      5.90250      3.28498      6.39586        -0.177738     -0.186016     -0.055945
      3.97859      3.29606     14.76728        -0.997521     -0.752466      0.306764
      5.90089      3.28609     11.85265        -0.329069     -0.270792     -0.091114
      0.09706     19.55885      3.66358        -0.155938      0.167319     -0.042640
      2.04740     19.53377      6.57508        -0.010146      0.286236      0.112719
      0.09800     19.53976      9.07556        -0.264239      0.311617     -0.068263
      2.03225     19.55443     12.04937        -0.005703      0.111761      0.019892
      0.09902     19.54478     14.56573        -0.634729      0.584853     -0.192271
      2.02772     19.55256      1.10184        -0.231623      0.248378      0.062997
      3.96097     19.53773      3.63262        -0.769756      0.706886     -0.274109
      5.88253     19.57684      6.50789        -0.445346      0.431582      0.233196
      3.97470     19.56126      9.10903        -0.899530      0.730525     -0.355970
      5.89856     19.57001     12.02173        -0.291741      0.265961      0.095986
      3.97187     19.54928     14.57412        -1.021696      0.851610     -0.352985
      5.91076     19.56154      1.07911        -0.426592      0.344717      0.111516
      7.00563      2.75869      3.86097         0.621842      0.463391      0.096747
      1.22608      2.81035      0.78282        -2.085530     -1.133623     -0.387308
      7.00947      2.79544      9.44105        -0.106551      0.058392      0.155885
      1.20742      2.79813      6.21174        -0.222567      0.019909     -0.164675
      6.99640      2.80078     14.92608         0.470537      0.397499      0.058476
      1.20111      2.80531     11.66458         0.114286      0.209184     -0.114632
      3.11244      2.82867      4.01192         0.457141      0.385764      0.055693
      5.04118      2.82382      0.71906        -0.416420     -0.070308     -0.228467
      3.12178      2.80621      9.49348         0.782968      0.569716     -0.021075
      5.07223      2.81817      6.17637         0.074820      0.174920     -0.123256
      3.12438      2.81267     14.95695         0.873888      0.618554     -0.035110
      5.06598      2.80905     11.65680         0.220626      0.264687     -0.084091
      7.00047     20.06599      3.56837         0.100433     -0.181145     -0.117545
      1.24141     20.06140      6.72662        -0.032460     -0.198950      0.101243
      7.01292     20.06702      8.96844         0.185220     -0.261868     -0.099824
      1.21249     20.05907     12.19500        -0.082890     -0.109781      0.141263
      6.99173     20.04023     14.40153         0.549322     -0.461952     -0.027883
      1.19603     20.04702      1.25036         0.122378     -0.211331      0.114584
      3.11304     20.02345      3.45030         0.692027     -0.544406      0.009449
      5.03477     20.00646      6.76759         0.367965     -0.315068      0.016260
      3.12243     20.02899      8.88407         0.812379     -0.581471      0.074721
      5.05766     20.03223     12.22449         0.196636     -0.236536      0.092252
      3.11606     20.03086     14.38120         0.922365     -0.645950      0.052568
      5.07193     20.03472      1.27866         0.318507     -0.295224      0.074071
      6.37656     27.04755     10.53571        -0.005007      0.229700     -0.244040
      5.65092     26.06099     11.80552        -0.211298      0.022816      0.030306
      7.40071     26.28531     11.76039         0.063672     -0.106883     -0.037434
      7.19673     23.41234     11.65897         0.032230      0.093403     -0.062849
      5.49814     23.88664     11.73414        -0.250332     -0.006985      0.052666
      6.07175     22.88887     10.39638        -0.059797     -0.250060     -0.304053
      6.12938     27.18237      7.07667         0.023176      0.043450      0.220588
      6.73884     26.48688      5.57249        -0.018630     -0.111007      0.060183
      5.04882     26.27816      6.01017        -0.571662      0.085887     -0.107143
      4.89892     24.11018      5.94324        -0.532893     -0.013442     -0.098314
      6.54640     23.69416      5.49025         0.029528      0.098144      0.034480
      5.83832     23.00344      6.95058         0.025196     -0.090822      0.235028
      0.39309     26.17112      8.61321        -0.101301     -0.007442     -0.008102
      0.24675     23.65692      8.53447        -0.141678      0.050935     -0.006091
      6.58094     24.95361     10.27583         0.026416     -0.221014     -0.401085
      6.33555     25.06722      7.11784         0.374451     -0.182136      1.131279
      6.50667     26.13692     11.12018         0.197037     -0.051067      0.028827
      6.33120     23.72795     11.03777         0.355411      0.267985     -0.012966
      6.05214     26.30222      6.43054         0.584528      0.386990     -0.221845
      5.88838     23.92098      6.35780         0.489221     -0.281359     -0.177787
 -----------------------------------------------------------------------------------
    total drift:                               -0.111896      0.208151      0.047459


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -897.8289370524 eV

  energy  without entropy=     -897.8428996647  energy(sigma->0) =     -897.83359126
 
 d Force = 0.1203890E+00[-0.131E-01, 0.254E+00]  d Energy = 0.1243224E+00-0.393E-02
 d Force =-0.1054132E+02[-0.788E+01,-0.132E+02]  d Ewald  =-0.1050328E+02-0.380E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1589500E+00  (-0.2776253E+01)
 number of electron     595.9999849 magnetization 
 augmentation part       -4.7901783 magnetization 

  free energy =  -0.897987877612E+03  energy without entropy=  -0.898001597486E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.9280265E-01  (-0.9464557E-01)
 number of electron     595.9999850 magnetization 
 augmentation part       -4.8060374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0905
  1.0905

  free energy =  -0.898080680260E+03  energy without entropy=  -0.898094435445E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.5070445E-02  (-0.1497302E-02)
 number of electron     595.9999849 magnetization 
 augmentation part       -4.7989838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6439
  1.0257  2.2621

  free energy =  -0.898085750705E+03  energy without entropy=  -0.898099601089E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.3264173E-02  (-0.1176547E-02)
 number of electron     595.9999850 magnetization 
 augmentation part       -4.8097424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4170
  2.3854  0.9328  0.9328

  free energy =  -0.898089014878E+03  energy without entropy=  -0.898102949640E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.8419646E-04  (-0.3025853E-03)
 number of electron     595.9999850 magnetization 
 augmentation part       -4.8147912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3802
  2.4906  0.9471  1.0415  1.0415

  free energy =  -0.898089099074E+03  energy without entropy=  -0.898103009602E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.8566673E-04  (-0.1438376E-03)
 number of electron     595.9999850 magnetization 
 augmentation part       -4.8085783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3477
  2.5698  1.0606  1.0606  1.0238  1.0238

  free energy =  -0.898089184741E+03  energy without entropy=  -0.898103119425E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.1083406E-03  (-0.1040125E-04)
 number of electron     595.9999850 magnetization 
 augmentation part       -4.8086080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4058
  2.6134  1.6043  1.1917  0.9423  1.0415  1.0415

  free energy =  -0.898089293082E+03  energy without entropy=  -0.898103251577E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1370417E-03  (-0.9510516E-05)
 number of electron     595.9999850 magnetization 
 augmentation part       -4.8088278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3902
  2.7445  2.1049  0.9901  0.9901  1.0674  0.9172  0.9172

  free energy =  -0.898089430123E+03  energy without entropy=  -0.898103429466E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.6198083E-04  (-0.2869327E-05)
 number of electron     595.9999850 magnetization 
 augmentation part       -4.8085333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4180
  2.7288  2.2549  1.0553  1.0553  0.9782  0.9782  1.1465  1.1465

  free energy =  -0.898089492104E+03  energy without entropy=  -0.898103523097E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5938735E-04  (-0.5791957E-05)
 number of electron     595.9999850 magnetization 
 augmentation part       -4.8079745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3843
  2.8147  2.2344  0.9648  0.9648  1.1834  1.1834  0.8740  1.1195  1.1195

  free energy =  -0.898089551492E+03  energy without entropy=  -0.898103614799E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.2974059E-04  (-0.1082324E-05)
 number of electron     595.9999850 magnetization 
 augmentation part       -4.8082020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4634
  2.9850  2.5154  1.7822  1.0340  1.0340  1.1437  1.1437  1.1121  0.9419  0.9419

  free energy =  -0.898089581232E+03  energy without entropy=  -0.898103670759E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.2484460E-04  (-0.2422798E-05)
 number of electron     595.9999850 magnetization 
 augmentation part       -4.8086670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5141
  3.6983  2.6128  1.7320  1.0321  1.0321  1.1163  1.1163  1.2354  1.2354  0.8617
  0.9826

  free energy =  -0.898089606077E+03  energy without entropy=  -0.898103726077E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.1503013E-04  (-0.5421488E-06)
 number of electron     595.9999850 magnetization 
 augmentation part       -4.8086760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5786
  4.5010  2.6428  1.9209  1.6657  1.0371  1.0371  1.1204  1.1204  1.0907  0.9653
  0.9653  0.8770

  free energy =  -0.898089621107E+03  energy without entropy=  -0.898103766246E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.8539348E-05  (-0.3734024E-06)
 number of electron     595.9999850 magnetization 
 augmentation part       -4.8086760 magnetization 

  free energy =  -0.898089629646E+03  energy without entropy=  -0.898103792812E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.2876       2 -87.2875       3 -87.2814       4 -87.2840       5 -87.4747
       6 -87.4928       7 -87.4740       8 -87.4868       9 -87.2089      10 -87.1961
      11 -87.1954      12 -87.1915      13 -87.2788      14 -87.2841      15 -87.2766
      16 -87.2801      17 -87.2816      18 -87.2835      19 -87.2858      20 -87.2811
      21 -87.4958      22 -87.4885      23 -87.4949      24 -87.4869      25 -87.1960
      26 -87.2033      27 -87.1948      28 -87.1945      29 -87.2759      30 -87.2724
      31 -87.2767      32 -87.2707      33 -87.2834      34 -87.2826      35 -87.2827
      36 -87.2846      37 -87.4723      38 -87.4714      39 -87.4795      40 -87.4850
      41 -87.2006      42 -87.1944      43 -87.2011      44 -87.1997      45 -87.2765
      46 -87.2754      47 -87.2728      48 -87.2777      49 -87.2843      50 -87.2848
      51 -87.2856      52 -87.2873      53 -87.4491      54 -87.4714      55 -87.4631
      56 -87.4902      57 -87.1918      58 -87.1791      59 -87.2001      60 -87.1932
      61 -87.2781      62 -87.2819      63 -87.2845      64 -87.2857      65 -87.2847
      66 -87.2856      67 -87.2818      68 -87.2866      69 -87.4874      70 -87.4774
      71 -87.4996      72 -87.4724      73 -87.1935      74 -87.1991      75 -87.1961
      76 -87.2036      77 -87.2770      78 -87.2756      79 -87.2767      80 -87.2766
      81 -87.2837      82 -87.2817      83 -87.2883      84 -87.2832      85 -87.4679
      86 -87.4735      87 -87.4663      88 -87.4714      89 -87.1975      90 -87.1946
      91 -87.2114      92 -87.2062      93 -87.2734      94 -87.2746      95 -87.2763
      96 -87.2721      97 -87.1613      98 -74.4458      99 -74.4089     100 -74.4465
     101 -74.4363     102 -74.4270     103 -74.4453     104 -74.4483     105 -74.4134
     106 -74.4588     107 -74.4019     108 -74.4583     109 -74.4254     110 -74.4186
     111 -74.4493     112 -74.4565     113 -74.4603     114 -74.4467     115 -74.4443
     116 -74.4375     117 -74.4299     118 -74.4814     119 -74.4631     120 -74.4659
     121 -74.4137     122 -38.4871     123 -38.9116     124 -38.5392     125 -38.5492
     126 -38.3746     127 -38.4690     128 -38.3658     129 -38.5577     130 -38.2967
     131 -38.4396     132 -38.2617     133 -38.4302     134 -38.4905     135 -38.5287
     136 -38.4986     137 -38.5477     138 -38.3687     139 -38.4733     140 -38.3072
     141 -38.3787     142 -38.2929     143 -38.4629     144 -38.2663     145 -38.3991
     146 -35.7977     147 -35.6231     148 -35.3939     149 -35.4119     150 -35.6642
     151 -35.8111     152 -35.6538     153 -35.2579     154 -35.6924     155 -35.6867
     156 -35.2903     157 -35.6690     158 -34.2508     159 -34.2607     160 -66.7444
     161 -66.7863     162 -52.8223     163 -52.8245     164 -52.8081     165 -52.8097
 
 
 
 E-fermi :   1.8702     XC(G=0):  -6.8180     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8365      2.00000
      2     -18.8077      2.00000
      3     -18.7784      2.00000
      4     -18.7469      2.00000
      5     -18.7399      2.00000
      6     -18.7360      2.00000
      7     -18.6937      2.00000
      8     -18.6670      2.00000
      9     -18.6474      2.00000
     10     -18.6414      2.00000
     11     -18.6373      2.00000
     12     -18.6370      2.00000
     13     -18.6324      2.00000
     14     -18.6309      2.00000
     15     -18.6252      2.00000
     16     -18.6135      2.00000
     17     -18.6017      2.00000
     18     -18.5956      2.00000
     19     -18.5936      2.00000
     20     -18.5860      2.00000
     21     -18.5799      2.00000
     22     -18.5797      2.00000
     23     -18.5265      2.00000
     24     -18.5202      2.00000
     25     -16.1363      2.00000
     26     -15.8469      2.00000
     27     -11.1847      2.00000
     28     -11.1463      2.00000
     29      -9.9831      2.00000
     30      -9.7195      2.00000
     31      -9.5474      2.00000
     32      -9.5154      2.00000
     33      -9.5147      2.00000
     34      -9.2762      2.00000
     35      -9.2742      2.00000
     36      -9.1319      2.00000
     37      -8.9547      2.00000
     38      -8.7556      2.00000
     39      -8.7518      2.00000
     40      -8.5101      2.00000
     41      -8.3126      2.00000
     42      -8.3045      2.00000
     43      -8.1317      2.00000
     44      -8.1266      2.00000
     45      -8.1092      2.00000
     46      -8.1063      2.00000
     47      -8.0273      2.00000
     48      -8.0235      2.00000
     49      -7.9401      2.00000
     50      -7.8772      2.00000
     51      -7.8589      2.00000
     52      -7.8560      2.00000
     53      -7.8535      2.00000
     54      -7.8522      2.00000
     55      -7.8487      2.00000
     56      -7.7844      2.00000
     57      -7.7832      2.00000
     58      -7.7485      2.00000
     59      -7.7429      2.00000
     60      -7.7412      2.00000
     61      -7.7382      2.00000
     62      -7.7290      2.00000
     63      -7.7202      2.00000
     64      -7.5057      2.00000
     65      -7.4786      2.00000
     66      -7.4346      2.00000
     67      -7.4288      2.00000
     68      -7.4080      2.00000
     69      -7.3980      2.00000
     70      -7.2786      2.00000
     71      -7.1364      2.00000
     72      -7.1090      2.00000
     73      -7.0720      2.00000
     74      -7.0697      2.00000
     75      -7.0511      2.00000
     76      -7.0443      2.00000
     77      -6.8209      2.00000
     78      -6.8153      2.00000
     79      -6.7877      2.00000
     80      -6.7732      2.00000
     81      -6.7613      2.00000
     82      -6.7415      2.00000
     83      -6.7292      2.00000
     84      -6.5714      2.00000
     85      -6.5355      2.00000
     86      -6.5206      2.00000
     87      -6.4496      2.00000
     88      -6.4480      2.00000
     89      -6.4400      2.00000
     90      -6.4377      2.00000
     91      -6.0862      2.00000
     92      -5.8261      2.00000
     93      -5.6850      2.00000
     94      -5.6786      2.00000
     95      -5.6501      2.00000
     96      -5.6486      2.00000
     97      -5.6464      2.00000
     98      -5.6460      2.00000
     99      -5.6238      2.00000
    100      -5.6145      2.00000
    101      -5.5088      2.00000
    102      -5.4931      2.00000
    103      -5.4573      2.00000
    104      -5.4066      2.00000
    105      -5.0397      2.00000
    106      -5.0348      2.00000
    107      -5.0095      2.00000
    108      -5.0074      2.00000
    109      -5.0064      2.00000
    110      -5.0051      2.00000
    111      -4.9352      2.00000
    112      -4.8657      2.00000
    113      -4.8537      2.00000
    114      -4.8023      2.00000
    115      -4.8021      2.00000
    116      -4.8007      2.00000
    117      -4.8007      2.00000
    118      -4.7007      2.00000
    119      -4.6707      2.00000
    120      -4.6082      2.00000
    121      -4.6053      2.00000
    122      -4.6018      2.00000
    123      -4.5388      2.00000
    124      -4.5266      2.00000
    125      -4.5150      2.00000
    126      -4.5044      2.00000
    127      -4.5000      2.00000
    128      -4.4681      2.00000
    129      -4.4592      2.00000
    130      -4.4469      2.00000
    131      -4.4465      2.00000
    132      -4.3754      2.00000
    133      -4.3692      2.00000
    134      -4.3303      2.00000
    135      -4.3073      2.00000
    136      -4.0398      2.00000
    137      -4.0317      2.00000
    138      -4.0202      2.00000
    139      -3.8096      2.00000
    140      -3.8036      2.00000
    141      -3.7672      2.00000
    142      -3.7638      2.00000
    143      -3.7549      2.00000
    144      -3.6855      2.00000
    145      -3.6747      2.00000
    146      -3.3193      2.00000
    147      -3.3138      2.00000
    148      -3.2545      2.00000
    149      -3.2143      2.00000
    150      -3.2097      2.00000
    151      -3.1559      2.00000
    152      -3.0320      2.00000
    153      -3.0023      2.00000
    154      -2.9644      2.00000
    155      -2.8415      2.00000
    156      -2.8350      2.00000
    157      -2.8282      2.00000
    158      -2.8209      2.00000
    159      -2.8132      2.00000
    160      -2.8095      2.00000
    161      -2.7877      2.00000
    162      -2.7765      2.00000
    163      -2.7730      2.00000
    164      -2.7662      2.00000
    165      -2.7514      2.00000
    166      -2.6814      2.00000
    167      -2.6022      2.00000
    168      -2.5044      2.00000
    169      -2.4937      2.00000
    170      -2.4881      2.00000
    171      -2.4687      2.00000
    172      -2.4647      2.00000
    173      -2.4345      2.00000
    174      -2.3770      2.00000
    175      -2.3743      2.00000
    176      -2.3708      2.00000
    177      -2.3651      2.00000
    178      -2.3613      2.00000
    179      -2.3516      2.00000
    180      -2.3480      2.00000
    181      -2.3453      2.00000
    182      -2.3367      2.00000
    183      -2.1345      2.00000
    184      -2.1249      2.00000
    185      -2.1217      2.00000
    186      -2.0996      2.00000
    187      -2.0873      2.00000
    188      -2.0506      2.00000
    189      -2.0409      2.00000
    190      -2.0329      2.00000
    191      -2.0304      2.00000
    192      -2.0194      2.00000
    193      -2.0137      2.00000
    194      -2.0055      2.00000
    195      -1.9670      2.00000
    196      -1.9472      2.00000
    197      -1.9219      2.00000
    198      -1.9114      2.00000
    199      -1.8977      2.00000
    200      -1.8908      2.00000
    201      -1.8081      2.00000
    202      -1.8071      2.00000
    203      -1.7093      2.00000
    204      -1.5770      2.00000
    205      -1.5757      2.00000
    206      -1.5707      2.00000
    207      -1.5699      2.00000
    208      -1.5677      2.00000
    209      -1.5637      2.00000
    210      -1.5322      2.00000
    211      -1.5301      2.00000
    212      -1.5272      2.00000
    213      -1.5237      2.00000
    214      -1.5220      2.00000
    215      -1.5162      2.00000
    216      -1.3371      2.00000
    217      -1.3289      2.00000
    218      -1.3239      2.00000
    219      -1.3175      2.00000
    220      -1.1918      2.00000
    221      -1.1912      2.00000
    222      -1.1097      2.00000
    223      -0.9693      2.00000
    224      -0.9578      2.00000
    225      -0.9550      2.00000
    226      -0.9280      2.00000
    227      -0.9105      2.00000
    228      -0.9094      2.00000
    229      -0.8089      2.00000
    230      -0.8076      2.00000
    231      -0.8069      2.00000
    232      -0.8024      2.00000
    233      -0.7497      2.00000
    234      -0.7203      2.00000
    235      -0.7199      2.00000
    236      -0.6194      2.00000
    237      -0.6150      2.00000
    238      -0.6086      2.00000
    239      -0.6058      2.00000
    240      -0.5769      2.00000
    241      -0.5734      2.00000
    242      -0.5707      2.00000
    243      -0.5615      2.00000
    244      -0.5383      2.00000
    245      -0.5375      2.00000
    246      -0.3781      2.00000
    247      -0.3715      2.00000
    248      -0.3298      2.00000
    249      -0.2238      2.00000
    250      -0.1022      2.00000
    251      -0.1016      2.00000
    252      -0.0991      2.00000
    253      -0.0980      2.00000
    254      -0.0491      2.00000
    255      -0.0431      2.00000
    256      -0.0268      2.00000
    257      -0.0130      2.00000
    258       0.0059      2.00000
    259       0.0374      2.00000
    260       0.0418      2.00000
    261       0.0571      2.00000
    262       0.0660      2.00000
    263       0.1256      2.00000
    264       0.1385      2.00000
    265       0.1408      2.00000
    266       0.1508      2.00000
    267       0.3630      2.00000
    268       0.3686      2.00000
    269       0.4213      2.00000
    270       0.4877      2.00000
    271       0.4918      2.00000
    272       0.4966      2.00000
    273       0.4980      2.00000
    274       0.5009      2.00000
    275       0.5076      2.00000
    276       0.5686      2.00000
    277       0.5696      2.00000
    278       0.6750      2.00000
    279       0.6793      2.00000
    280       0.6795      2.00000
    281       0.6926      2.00000
    282       0.6952      2.00000
    283       0.9690      2.00000
    284       0.9744      2.00000
    285       0.9950      2.00000
    286       1.0368      2.00000
    287       1.0389      2.00000
    288       1.0445      2.00000
    289       1.0468      2.00000
    290       1.0610      2.00000
    291       1.0656      2.00000
    292       1.0723      2.00000
    293       1.0788      2.00000
    294       1.3282      2.00086
    295       1.3800      2.00288
    296       1.4157      2.00602
    297       1.5793      2.05927
    298       1.7271      1.93009
    299       2.5500     -0.00002
    300       2.7513     -0.00000
    301       2.7732     -0.00000
    302       2.7785     -0.00000
    303       2.7816     -0.00000
    304       2.7841     -0.00000
    305       2.9081     -0.00000
    306       2.9111     -0.00000
    307       3.0239     -0.00000
    308       3.1146     -0.00000
    309       3.1227     -0.00000
    310       3.2798     -0.00000
    311       3.4879     -0.00000
    312       3.4898     -0.00000
    313       3.5025     -0.00000
    314       3.5142     -0.00000
    315       3.5160     -0.00000
    316       3.6115     -0.00000
    317       3.6157     -0.00000
    318       3.6712     -0.00000
    319       3.6716     -0.00000
    320       3.7190     -0.00000
    321       3.7209     -0.00000
    322       3.7417     -0.00000
    323       3.7428     -0.00000
    324       3.7482     -0.00000
    325       3.7497     -0.00000
    326       3.8064     -0.00000
    327       3.8109     -0.00000
    328       3.8278     -0.00000
    329       3.8740     -0.00000
    330       3.8755     -0.00000
    331       3.8760     -0.00000
    332       3.8764     -0.00000
    333       3.9725     -0.00000
    334       3.9732     -0.00000
    335       4.0588     -0.00000
    336       4.0618     -0.00000
    337       4.0731     -0.00000
    338       4.0799     -0.00000
    339       4.1007     -0.00000
    340       4.1035     -0.00000
    341       4.1053     -0.00000
    342       4.1105     -0.00000
    343       4.1327     -0.00000
    344       4.3207     -0.00000
    345       4.4032     -0.00000
    346       4.4077     -0.00000
    347       4.4150     -0.00000
    348       4.4407     -0.00000
    349       4.4462     -0.00000
    350       4.4479     -0.00000
    351       4.4528     -0.00000
    352       4.4553     -0.00000
    353       4.5704     -0.00000
    354       4.5749     -0.00000
    355       4.6671     -0.00000
    356       4.6943     -0.00000
    357       4.7401     -0.00000
    358       4.7433     -0.00000
    359       4.7471     -0.00000
    360       4.7490     -0.00000
    361       4.7773     -0.00000
    362       4.8018     -0.00000
    363       4.9294     -0.00000
    364       4.9349     -0.00000
    365       4.9840     -0.00000
    366       4.9906     -0.00000
    367       4.9914     -0.00000
    368       5.0017     -0.00000
    369       5.0378     -0.00000
    370       5.1563     -0.00000
    371       5.1607     -0.00000
    372       5.2392     -0.00000
    373       5.2442     -0.00000
    374       5.3067     -0.00000
    375       5.3421     -0.00000
    376       5.3665     -0.00000
    377       5.3671     -0.00000
    378       5.3797     -0.00000
    379       5.4338     -0.00000
    380       5.4369     -0.00000
    381       5.4432     -0.00000
    382       5.4447     -0.00000
    383       5.4465     -0.00000
    384       5.5224     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8140      2.00000
      2     -18.7617      2.00000
      3     -18.7519      2.00000
      4     -18.7396      2.00000
      5     -18.7359      2.00000
      6     -18.7184      2.00000
      7     -18.7157      2.00000
      8     -18.7089      2.00000
      9     -18.6972      2.00000
     10     -18.6933      2.00000
     11     -18.6795      2.00000
     12     -18.6793      2.00000
     13     -18.6259      2.00000
     14     -18.6163      2.00000
     15     -18.6073      2.00000
     16     -18.5996      2.00000
     17     -18.5907      2.00000
     18     -18.5822      2.00000
     19     -18.5758      2.00000
     20     -18.5753      2.00000
     21     -18.5643      2.00000
     22     -18.5582      2.00000
     23     -18.5332      2.00000
     24     -18.5287      2.00000
     25     -16.1363      2.00000
     26     -15.8469      2.00000
     27     -11.1847      2.00000
     28     -11.1462      2.00000
     29      -9.5475      2.00000
     30      -9.4602      2.00000
     31      -9.4549      2.00000
     32      -9.2105      2.00000
     33      -9.1996      2.00000
     34      -9.0202      2.00000
     35      -9.0196      2.00000
     36      -9.0150      2.00000
     37      -9.0132      2.00000
     38      -8.9547      2.00000
     39      -8.7997      2.00000
     40      -8.7969      2.00000
     41      -8.7877      2.00000
     42      -8.7845      2.00000
     43      -8.6533      2.00000
     44      -8.6419      2.00000
     45      -8.3257      2.00000
     46      -8.3206      2.00000
     47      -8.3120      2.00000
     48      -8.3061      2.00000
     49      -8.0974      2.00000
     50      -8.0826      2.00000
     51      -7.9747      2.00000
     52      -7.9639      2.00000
     53      -7.9550      2.00000
     54      -7.9495      2.00000
     55      -7.7679      2.00000
     56      -7.7628      2.00000
     57      -7.7511      2.00000
     58      -7.7412      2.00000
     59      -7.7330      2.00000
     60      -7.7304      2.00000
     61      -7.7269      2.00000
     62      -7.7256      2.00000
     63      -7.5572      2.00000
     64      -7.5471      2.00000
     65      -7.3627      2.00000
     66      -7.3608      2.00000
     67      -7.3546      2.00000
     68      -7.3525      2.00000
     69      -7.3398      2.00000
     70      -7.3342      2.00000
     71      -7.3304      2.00000
     72      -7.3233      2.00000
     73      -7.0147      2.00000
     74      -7.0084      2.00000
     75      -6.9624      2.00000
     76      -6.9570      2.00000
     77      -6.8714      2.00000
     78      -6.8555      2.00000
     79      -6.8493      2.00000
     80      -6.8466      2.00000
     81      -6.8387      2.00000
     82      -6.8236      2.00000
     83      -6.7978      2.00000
     84      -6.7837      2.00000
     85      -6.7811      2.00000
     86      -6.7785      2.00000
     87      -6.7638      2.00000
     88      -6.2351      2.00000
     89      -6.2295      2.00000
     90      -6.0881      2.00000
     91      -6.0788      2.00000
     92      -5.8229      2.00000
     93      -5.8150      2.00000
     94      -5.5885      2.00000
     95      -5.5746      2.00000
     96      -5.5641      2.00000
     97      -5.5536      2.00000
     98      -5.5276      2.00000
     99      -5.5252      2.00000
    100      -5.4598      2.00000
    101      -5.4520      2.00000
    102      -5.4378      2.00000
    103      -5.4230      2.00000
    104      -5.4113      2.00000
    105      -5.0474      2.00000
    106      -5.0429      2.00000
    107      -4.9357      2.00000
    108      -4.9235      2.00000
    109      -4.9178      2.00000
    110      -4.8969      2.00000
    111      -4.8909      2.00000
    112      -4.7028      2.00000
    113      -4.6705      2.00000
    114      -4.6158      2.00000
    115      -4.6115      2.00000
    116      -4.6058      2.00000
    117      -4.6032      2.00000
    118      -4.5390      2.00000
    119      -4.4374      2.00000
    120      -4.4305      2.00000
    121      -4.4169      2.00000
    122      -4.4113      2.00000
    123      -4.2534      2.00000
    124      -4.2521      2.00000
    125      -4.2464      2.00000
    126      -4.2456      2.00000
    127      -4.2013      2.00000
    128      -4.1853      2.00000
    129      -4.1030      2.00000
    130      -4.0964      2.00000
    131      -4.0956      2.00000
    132      -4.0906      2.00000
    133      -4.0323      2.00000
    134      -3.8664      2.00000
    135      -3.8554      2.00000
    136      -3.8376      2.00000
    137      -3.8308      2.00000
    138      -3.6560      2.00000
    139      -3.6404      2.00000
    140      -3.5544      2.00000
    141      -3.5454      2.00000
    142      -3.5375      2.00000
    143      -3.5320      2.00000
    144      -3.1939      2.00000
    145      -3.1872      2.00000
    146      -3.1786      2.00000
    147      -3.1766      2.00000
    148      -3.1739      2.00000
    149      -3.1714      2.00000
    150      -3.1562      2.00000
    151      -3.0326      2.00000
    152      -2.8170      2.00000
    153      -2.8156      2.00000
    154      -2.8074      2.00000
    155      -2.7991      2.00000
    156      -2.7844      2.00000
    157      -2.7551      2.00000
    158      -2.7434      2.00000
    159      -2.7159      2.00000
    160      -2.6882      2.00000
    161      -2.6801      2.00000
    162      -2.6775      2.00000
    163      -2.6656      2.00000
    164      -2.6573      2.00000
    165      -2.6467      2.00000
    166      -2.6457      2.00000
    167      -2.6451      2.00000
    168      -2.6403      2.00000
    169      -2.5990      2.00000
    170      -2.5413      2.00000
    171      -2.5179      2.00000
    172      -2.5035      2.00000
    173      -2.4776      2.00000
    174      -2.4288      2.00000
    175      -2.4235      2.00000
    176      -2.4210      2.00000
    177      -2.4182      2.00000
    178      -2.4058      2.00000
    179      -2.3976      2.00000
    180      -2.3860      2.00000
    181      -2.3804      2.00000
    182      -2.3695      2.00000
    183      -2.3553      2.00000
    184      -2.3455      2.00000
    185      -2.3331      2.00000
    186      -2.3309      2.00000
    187      -2.1250      2.00000
    188      -2.1170      2.00000
    189      -2.0889      2.00000
    190      -1.9804      2.00000
    191      -1.9798      2.00000
    192      -1.9733      2.00000
    193      -1.9694      2.00000
    194      -1.8506      2.00000
    195      -1.8383      2.00000
    196      -1.8360      2.00000
    197      -1.8311      2.00000
    198      -1.8279      2.00000
    199      -1.8176      2.00000
    200      -1.8033      2.00000
    201      -1.7994      2.00000
    202      -1.7391      2.00000
    203      -1.7362      2.00000
    204      -1.7290      2.00000
    205      -1.7234      2.00000
    206      -1.7110      2.00000
    207      -1.7092      2.00000
    208      -1.7074      2.00000
    209      -1.7039      2.00000
    210      -1.6733      2.00000
    211      -1.6423      2.00000
    212      -1.6247      2.00000
    213      -1.5892      2.00000
    214      -1.5818      2.00000
    215      -1.5784      2.00000
    216      -1.5728      2.00000
    217      -1.5398      2.00000
    218      -1.5324      2.00000
    219      -1.4956      2.00000
    220      -1.4834      2.00000
    221      -1.4683      2.00000
    222      -1.4620      2.00000
    223      -1.3985      2.00000
    224      -1.3891      2.00000
    225      -1.3521      2.00000
    226      -1.3491      2.00000
    227      -1.3464      2.00000
    228      -1.3428      2.00000
    229      -1.2870      2.00000
    230      -1.2696      2.00000
    231      -1.1556      2.00000
    232      -1.1518      2.00000
    233      -1.1501      2.00000
    234      -1.1482      2.00000
    235      -0.9961      2.00000
    236      -0.9926      2.00000
    237      -0.8993      2.00000
    238      -0.8924      2.00000
    239      -0.8502      2.00000
    240      -0.8470      2.00000
    241      -0.8298      2.00000
    242      -0.8277      2.00000
    243      -0.6997      2.00000
    244      -0.6930      2.00000
    245      -0.6898      2.00000
    246      -0.6862      2.00000
    247      -0.6820      2.00000
    248      -0.6771      2.00000
    249      -0.6647      2.00000
    250      -0.6603      2.00000
    251      -0.6228      2.00000
    252      -0.6081      2.00000
    253      -0.2886      2.00000
    254      -0.2857      2.00000
    255      -0.2850      2.00000
    256      -0.2835      2.00000
    257      -0.2096      2.00000
    258      -0.2077      2.00000
    259      -0.2048      2.00000
    260      -0.2029      2.00000
    261      -0.2022      2.00000
    262      -0.1787      2.00000
    263      -0.0982      2.00000
    264      -0.0969      2.00000
    265      -0.0956      2.00000
    266      -0.0945      2.00000
    267       0.0117      2.00000
    268       0.0131      2.00000
    269       0.1100      2.00000
    270       0.1143      2.00000
    271       0.1286      2.00000
    272       0.1301      2.00000
    273       0.2720      2.00000
    274       0.2822      2.00000
    275       0.2858      2.00000
    276       0.3091      2.00000
    277       0.3339      2.00000
    278       0.3424      2.00000
    279       0.4041      2.00000
    280       0.4112      2.00000
    281       0.4240      2.00000
    282       0.4247      2.00000
    283       0.6253      2.00000
    284       0.6353      2.00000
    285       0.6404      2.00000
    286       0.6453      2.00000
    287       0.9265      2.00000
    288       0.9285      2.00000
    289       0.9311      2.00000
    290       0.9336      2.00000
    291       0.9651      2.00000
    292       0.9700      2.00000
    293       0.9750      2.00000
    294       0.9776      2.00000
    295       1.0305      2.00000
    296       1.0346      2.00000
    297       1.0766      2.00000
    298       1.3297      2.00089
    299       2.8909     -0.00000
    300       2.8983     -0.00000
    301       3.1245     -0.00000
    302       3.1264     -0.00000
    303       3.5034     -0.00000
    304       3.5132     -0.00000
    305       3.6061     -0.00000
    306       3.6152     -0.00000
    307       3.6419     -0.00000
    308       3.6434     -0.00000
    309       3.6444     -0.00000
    310       3.6494     -0.00000
    311       3.7351     -0.00000
    312       3.7375     -0.00000
    313       3.7390     -0.00000
    314       3.7401     -0.00000
    315       4.0587     -0.00000
    316       4.0609     -0.00000
    317       4.0615     -0.00000
    318       4.0686     -0.00000
    319       4.0700     -0.00000
    320       4.0757     -0.00000
    321       4.0799     -0.00000
    322       4.0834     -0.00000
    323       4.0868     -0.00000
    324       4.0902     -0.00000
    325       4.2394     -0.00000
    326       4.2435     -0.00000
    327       4.2471     -0.00000
    328       4.2504     -0.00000
    329       4.4136     -0.00000
    330       4.4164     -0.00000
    331       4.4191     -0.00000
    332       4.4224     -0.00000
    333       4.4993     -0.00000
    334       4.5026     -0.00000
    335       4.5849     -0.00000
    336       4.5880     -0.00000
    337       4.7334     -0.00000
    338       4.7431     -0.00000
    339       4.7466     -0.00000
    340       4.7562     -0.00000
    341       4.8669     -0.00000
    342       4.8700     -0.00000
    343       4.8718     -0.00000
    344       4.8744     -0.00000
    345       4.9030     -0.00000
    346       4.9077     -0.00000
    347       4.9099     -0.00000
    348       4.9110     -0.00000
    349       4.9714     -0.00000
    350       4.9810     -0.00000
    351       5.1474     -0.00000
    352       5.1495     -0.00000
    353       5.1529     -0.00000
    354       5.1575     -0.00000
    355       5.1602     -0.00000
    356       5.1643     -0.00000
    357       5.1660     -0.00000
    358       5.1688     -0.00000
    359       5.3447     -0.00000
    360       5.3526     -0.00000
    361       5.3600     -0.00000
    362       5.3848     -0.00000
    363       5.3874     -0.00000
    364       5.3885     -0.00000
    365       5.3903     -0.00000
    366       5.4105     -0.00000
    367       5.4324     -0.00000
    368       5.4364     -0.00000
    369       5.4529     -0.00000
    370       5.4842     -0.00000
    371       5.4956     -0.00000
    372       5.4965     -0.00000
    373       5.5160     -0.00000
    374       5.6000     -0.00000
    375       5.6300     -0.00000
    376       5.6359     -0.00000
    377       5.6454     -0.00000
    378       5.6584     -0.00000
    379       5.6672     -0.00000
    380       5.6733     -0.00000
    381       5.6878     -0.00000
    382       5.7013     -0.00000
    383       5.7085     -0.00000
    384       5.7275     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.889  26.356  -0.000   0.001  -0.000  -0.000   0.001  -0.000
 26.356  36.780  -0.000   0.001  -0.000  -0.001   0.001  -0.000
 -0.000  -0.000   4.249   0.000  -0.000   7.922   0.000  -0.000
  0.001   0.001   0.000   4.249  -0.000   0.000   7.922  -0.000
 -0.000  -0.000  -0.000  -0.000   4.249  -0.000  -0.000   7.921
 -0.000  -0.001   7.922   0.000  -0.000  14.778   0.000  -0.000
  0.001   0.001   0.000   7.922  -0.000   0.000  14.778  -0.000
 -0.000  -0.000  -0.000  -0.000   7.921  -0.000  -0.000  14.777
 total augmentation occupancy for first ion, spin component:           1
  5.527  -2.061  -0.001   0.001  -0.000  -0.000   0.001  -0.000
 -2.061   0.881   0.002  -0.006   0.001  -0.000   0.001  -0.000
 -0.001   0.002   2.902  -0.004  -0.000  -0.649   0.001  -0.000
  0.001  -0.006  -0.004   2.895   0.001   0.001  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.935  -0.000  -0.000  -0.654
 -0.000  -0.000  -0.649   0.001  -0.000   0.153  -0.000   0.000
  0.001   0.001   0.001  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23173.30332-32172.63848 22636.91244    67.74582   -23.76500   111.01676
  Hartree 30079.14043-24329.26443 29846.55312    40.00065   -27.76124    73.20499
  E(xc)   -2178.23551 -2176.06946 -2180.90566     0.08918     0.06687     0.12847
  Local  -60605.01501 49185.23151-60112.38536  -102.77071    55.42794  -179.56107
  n-local  2994.34260  3007.37923  2977.26216     0.60451    -0.44019     0.58719
  augment  -405.12052  -399.36820  -379.48906    -0.19908    -0.21621    -0.14384
  Kinetic  6681.69982  6617.52687  6943.33715    -4.07042    -3.12927    -5.01569
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total        2.4661292     -4.8519581     -6.3641943      1.3999534      0.1829073      0.2167999
  in kB        1.0938920     -2.1521655     -2.8229426      0.6209723      0.0811315      0.0961651
  external PRESSURE =      -1.2937387 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.478E-01 0.274E+02 0.156E+01   -.318E-01 -.273E+02 -.173E+01   -.297E-01 -.458E-01 0.144E+00   0.689E-05 0.300E-04 0.159E-04
   0.345E-01 -.158E+02 0.166E+01   -.202E-01 0.158E+02 -.147E+01   -.279E-01 0.369E-01 -.150E+00   0.281E-05 -.267E-04 -.363E-05
   0.301E-01 0.273E+02 0.147E+01   -.147E-01 -.272E+02 -.126E+01   -.308E-01 -.377E-01 -.174E+00   0.127E-04 0.899E-05 0.540E-05
   0.675E-02 -.163E+02 0.849E+00   0.923E-02 0.162E+02 -.105E+01   -.303E-01 0.487E-01 0.166E+00   0.499E-05 -.386E-04 0.288E-05
   0.353E+01 -.131E+03 -.692E+01   -.390E+01 0.130E+03 0.933E+01   0.443E+00 0.850E+00 -.251E+01   -.643E-05 0.132E-03 0.503E-04
   0.566E+01 0.146E+03 0.267E+02   -.595E+01 -.145E+03 -.292E+02   0.322E+00 -.840E+00 0.258E+01   -.283E-05 -.652E-03 0.258E-03
   0.594E+01 -.126E+03 0.345E+02   -.629E+01 0.125E+03 -.368E+02   0.352E+00 0.975E+00 0.245E+01   0.933E-05 0.175E-03 -.670E-04
   0.369E+01 0.149E+03 -.175E+02   -.420E+01 -.148E+03 0.200E+02   0.531E+00 -.135E+01 -.267E+01   -.116E-03 -.295E-04 0.344E-03
   0.106E+01 0.123E+03 0.100E+01   -.100E+01 -.124E+03 -.203E+01   -.374E-01 -.127E+00 0.692E+00   0.637E-05 -.308E-03 0.264E-04
   0.615E+00 -.115E+03 0.906E+01   -.571E+00 0.115E+03 -.793E+01   -.484E-01 0.144E+00 -.826E+00   0.344E-05 0.170E-03 0.229E-04
   0.102E+01 0.121E+03 0.590E+01   -.962E+00 -.121E+03 -.485E+01   -.748E-01 -.349E-01 -.618E+00   -.101E-04 -.223E-03 0.497E-06
   0.796E+00 -.117E+03 0.387E+00   -.752E+00 0.117E+03 -.145E+01   -.893E-01 0.421E-01 0.688E+00   -.770E-05 0.164E-03 0.176E-04
   -.284E+00 -.597E+02 0.979E+00   0.261E+00 0.599E+02 -.138E+01   -.679E-02 -.540E+00 0.662E+00   0.159E-05 0.155E-05 0.170E-04
   -.268E+00 0.727E+02 0.388E+01   0.241E+00 -.728E+02 -.356E+01   -.741E-02 0.444E+00 -.562E+00   0.909E-05 -.101E-04 -.848E-05
   -.316E+00 -.583E+02 0.547E+01   0.312E+00 0.584E+02 -.508E+01   -.213E-01 -.468E+00 -.616E+00   0.783E-05 -.225E-05 0.291E-04
   -.279E+00 0.732E+02 -.144E+01   0.263E+00 -.732E+02 0.107E+01   -.162E-01 0.405E+00 0.572E+00   0.207E-04 0.152E-04 -.449E-05
   0.115E-01 0.271E+02 -.700E+00   -.818E-02 -.271E+02 0.501E+00   -.217E-01 -.300E-01 0.161E+00   0.346E-05 0.224E-04 0.630E-05
   0.477E-01 -.141E+02 0.139E+00   -.304E-01 0.140E+02 0.585E-01   -.306E-01 0.413E-01 -.157E+00   0.414E-05 -.164E-05 0.308E-05
   -.100E-01 0.272E+02 -.130E+01   0.207E-01 -.271E+02 0.149E+01   -.269E-01 -.515E-01 -.145E+00   0.352E-05 0.320E-04 -.805E-05
   -.151E-01 -.142E+02 0.104E+01   0.266E-01 0.142E+02 -.125E+01   -.278E-01 0.305E-01 0.169E+00   0.436E-05 -.350E-05 0.226E-04
   0.425E+01 -.119E+03 -.294E+02   -.457E+01 0.118E+03 0.317E+02   0.437E+00 0.911E+00 -.228E+01   -.230E-04 -.172E-03 0.167E-03
   0.510E+01 0.135E+03 0.232E+02   -.544E+01 -.134E+03 -.256E+02   0.432E+00 -.920E+00 0.250E+01   -.406E-04 -.252E-03 -.165E-03
   0.518E+01 -.126E+03 0.123E+02   -.551E+01 0.125E+03 -.147E+02   0.442E+00 0.100E+01 0.241E+01   -.200E-04 -.862E-04 -.100E-03
   0.531E+01 0.137E+03 -.195E+02   -.569E+01 -.137E+03 0.219E+02   0.482E+00 -.917E+00 -.244E+01   -.456E-04 -.274E-03 0.116E-04
   0.466E+00 0.119E+03 -.439E+01   -.440E+00 -.119E+03 0.334E+01   -.132E-01 -.802E-01 0.652E+00   0.807E-06 -.176E-03 -.528E-04
   0.436E+00 -.104E+03 0.342E+01   -.429E+00 0.105E+03 -.230E+01   0.111E-01 0.946E-02 -.691E+00   0.552E-05 0.765E-04 0.104E-04
   0.417E+00 0.121E+03 -.765E+00   -.373E+00 -.121E+03 0.178E+01   -.274E-01 -.852E-01 -.606E+00   -.431E-05 -.160E-03 -.451E-04
   0.624E+00 -.105E+03 0.355E+00   -.550E+00 0.105E+03 -.150E+01   -.534E-01 -.231E-01 0.690E+00   0.585E-06 0.109E-03 -.178E-05
   -.328E+00 -.571E+02 -.392E+01   0.307E+00 0.572E+02 0.356E+01   -.163E-01 -.482E+00 0.602E+00   0.624E-05 -.240E-05 -.131E-04
   -.304E+00 0.703E+02 0.259E+01   0.290E+00 -.705E+02 -.224E+01   -.185E-01 0.463E+00 -.579E+00   0.846E-05 -.922E-05 0.325E-05
   -.423E+00 -.582E+02 -.540E+00   0.411E+00 0.583E+02 0.892E+00   -.166E-01 -.477E+00 -.588E+00   0.320E-05 -.116E-04 -.106E-04
   -.335E+00 0.706E+02 -.987E+00   0.311E+00 -.707E+02 0.628E+00   -.133E-01 0.470E+00 0.578E+00   0.380E-05 -.237E-04 -.975E-05
   0.588E-01 0.273E+02 -.937E+00   -.422E-01 -.273E+02 0.735E+00   -.314E-01 -.406E-01 0.176E+00   0.537E-05 0.226E-04 0.188E-05
   0.130E-01 -.157E+02 -.173E+01   -.550E-02 0.157E+02 0.193E+01   -.240E-01 0.348E-01 -.160E+00   0.312E-05 -.261E-04 -.207E-04
   0.164E-01 0.273E+02 -.109E+00   -.362E-02 -.273E+02 0.310E+00   -.288E-01 -.218E-01 -.166E+00   0.893E-05 0.322E-05 -.164E-04
   -.128E-01 -.152E+02 -.194E+01   0.290E-01 0.152E+02 0.176E+01   -.308E-01 0.441E-01 0.160E+00   0.509E-05 -.168E-04 0.521E-06
   0.537E+01 -.141E+03 -.308E+02   -.570E+01 0.140E+03 0.330E+02   0.440E+00 0.717E+00 -.227E+01   0.263E-04 0.348E-03 0.209E-04
   0.579E+01 0.146E+03 0.154E+02   -.611E+01 -.145E+03 -.178E+02   0.424E+00 -.685E+00 0.232E+01   0.289E-04 -.640E-03 0.457E-04
   0.566E+01 -.145E+03 0.211E+02   -.597E+01 0.144E+03 -.234E+02   0.426E+00 0.871E+00 0.243E+01   -.158E-04 0.240E-03 -.390E-04
   0.557E+01 0.143E+03 -.301E+02   -.591E+01 -.142E+03 0.325E+02   0.451E+00 -.863E+00 -.246E+01   0.563E-05 -.539E-03 -.746E-04
   0.985E+00 0.126E+03 -.495E+01   -.938E+00 -.126E+03 0.384E+01   -.227E-01 -.291E-01 0.697E+00   0.128E-04 -.118E-03 0.149E-04
   0.383E+00 -.113E+03 -.305E+01   -.357E+00 0.113E+03 0.417E+01   -.135E-01 -.368E-01 -.714E+00   0.119E-04 0.118E-03 -.196E-04
   0.896E+00 0.125E+03 0.259E+01   -.808E+00 -.126E+03 -.153E+01   -.619E-01 0.177E-01 -.577E+00   -.191E-04 -.702E-04 0.390E-04
   0.185E+00 -.111E+03 -.899E+01   -.171E+00 0.111E+03 0.793E+01   0.117E-01 0.502E-01 0.656E+00   -.322E-05 0.998E-04 -.263E-04
   -.304E+00 -.624E+02 -.431E+01   0.289E+00 0.625E+02 0.395E+01   -.177E-01 -.452E+00 0.598E+00   0.430E-05 -.305E-04 -.268E-04
   -.338E+00 0.724E+02 0.297E+00   0.302E+00 -.725E+02 0.469E-01   -.993E-02 0.461E+00 -.574E+00   0.777E-05 0.548E-04 0.566E-05
   -.299E+00 -.628E+02 0.208E+01   0.291E+00 0.630E+02 -.171E+01   -.173E-01 -.484E+00 -.617E+00   0.166E-05 -.232E-04 -.975E-05
   -.381E+00 0.717E+02 -.442E+01   0.357E+00 -.718E+02 0.406E+01   -.987E-02 0.467E+00 0.612E+00   0.571E-05 0.494E-04 -.783E-05
   -.451E-01 0.273E+02 0.155E+01   0.539E-01 -.273E+02 -.175E+01   -.265E-01 -.298E-01 0.156E+00   -.546E-05 -.297E-05 0.435E-05
   -.309E-01 -.159E+02 0.166E+01   0.410E-01 0.158E+02 -.146E+01   -.262E-01 0.434E-01 -.160E+00   -.102E-05 -.280E-04 0.115E-05
   -.276E-01 0.273E+02 0.146E+01   0.373E-01 -.273E+02 -.126E+01   -.255E-01 -.351E-01 -.165E+00   -.135E-04 0.173E-04 0.252E-05
   -.382E-02 -.163E+02 0.864E+00   0.125E-01 0.162E+02 -.105E+01   -.240E-01 0.339E-01 0.157E+00   -.570E-05 -.394E-04 0.278E-05
   0.659E+01 -.132E+03 -.908E+01   -.679E+01 0.131E+03 0.113E+02   0.271E+00 0.801E+00 -.222E+01   -.235E-04 0.139E-03 0.583E-04
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 -----------------------------------------------------------------------------------------------
   0.679E+03 0.254E+01 -.106E+01   0.192E-12 0.995E-13 -.853E-13   -.679E+03 -.233E+01 0.112E+01   0.313E-02 -.145E-01 0.477E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.012995      0.018792     -0.030289
      0.00000     12.39458      3.05075        -0.012870     -0.016088      0.034514
      1.93346     10.46111      5.78509        -0.014772      0.008668      0.036105
      1.93346     12.39458      1.68358        -0.013631     -0.006384     -0.038137
     -0.04592     18.06455      4.44038         0.070076      0.173126     -0.097126
     -0.03821      4.76970      3.02557         0.036797     -0.095911      0.069267
      1.88909     18.05906      5.77426         0.004866      0.136495      0.092280
      1.89280      4.79607      1.68715         0.013184     -0.389509     -0.173771
     -0.05160      6.67350      4.44924         0.018491     -0.402844     -0.342665
     -0.04677     16.16867      3.01368        -0.003263      0.433818      0.304675
      1.88085      6.67523      5.74898        -0.011555     -0.314344      0.430978
      1.88849     16.17818      1.71813        -0.043939      0.320706     -0.376963
      0.00000     14.32804      4.41792        -0.029733     -0.376004      0.263428
      0.00000      8.52765      3.05075        -0.033666      0.330575     -0.238284
      1.93346     14.32804      5.78509        -0.023757     -0.364917     -0.226814
      1.93346      8.52765      1.68358        -0.031245      0.322601      0.201577
      0.00000     10.46111      9.88659        -0.017604      0.008980     -0.037762
      0.00000     12.39458      8.51942        -0.012578     -0.012080      0.039987
      1.93346     10.46111     11.25376        -0.015531      0.010319      0.036446
      1.93346     12.39458      7.15225        -0.015598     -0.012769     -0.041983
     -0.06065     18.07292      9.89394         0.108800      0.140850      0.013722
     -0.06138      4.77470      8.50984         0.101419     -0.120842      0.092785
      1.87198     18.08012     11.24073         0.115665      0.126009      0.024442
      1.86876      4.77316      7.16788         0.104999     -0.124869     -0.105275
     -0.04943      6.68073      9.92646         0.013804     -0.377409     -0.400221
     -0.04885     16.17522      8.48141         0.018881      0.307602      0.423282
      1.88402      6.67664     11.21839         0.016797     -0.350576      0.409465
      1.88836     16.16818      7.19937         0.021167      0.348522     -0.453843
      0.00000     14.32804      9.88659        -0.036824     -0.350033      0.238110
      0.00000      8.52765      8.51942        -0.031114      0.341911     -0.224485
      1.93346     14.32804     11.25376        -0.027848     -0.338689     -0.236268
      1.93346      8.52765      7.15225        -0.036708      0.332472      0.218735
      0.00000     10.46111     15.35526        -0.013994      0.007365     -0.027198
      0.00000     12.39458     13.98809        -0.015741     -0.009916      0.036860
      1.93346     10.46111      0.31642        -0.015308      0.023255      0.034942
      1.93346     12.39458     12.62092        -0.013872     -0.012482     -0.024805
     -0.06163     18.07077     15.36315         0.110562      0.042669     -0.009340
     -0.06220      4.77216     13.97454         0.110021     -0.055267      0.015384
      1.87026     18.07667      0.29821         0.116036      0.098303      0.073220
      1.87168      4.76970     12.63443         0.104454     -0.087848     -0.055909
     -0.05599      6.67580     15.38988         0.025863     -0.349672     -0.411825
     -0.04659     16.17369     13.94562         0.013470      0.326423      0.406666
      1.88374      6.68629      0.26219         0.026598     -0.315033      0.483291
      1.88625     16.17845     12.65613         0.026097      0.325112     -0.401663
      0.00000     14.32804     15.35526        -0.031321     -0.342240      0.234129
      0.00000      8.52765     13.98809        -0.045868      0.340893     -0.229640
      1.93346     14.32804      0.31642        -0.023744     -0.332441     -0.247782
      1.93346      8.52765     12.62092        -0.032643      0.318266      0.252179
      3.86693     10.46111      4.41792        -0.017033      0.022118     -0.037744
      3.86693     12.39458      3.05075        -0.015367     -0.009109      0.037239
      5.80039     10.46111      5.78509        -0.015020      0.006917      0.028475
      5.80039     12.39458      1.68358        -0.014673     -0.006785     -0.031737
      3.81241     18.06526      4.42895         0.066647      0.058798     -0.025193
      3.81054      4.78406      3.04589         0.124927     -0.063114     -0.023195
      5.74293     18.07676      5.75870         0.150004      0.016231      0.083198
      5.74163      4.76982      1.70856         0.155379     -0.258652     -0.105759
      3.81310      6.67702      4.46155         0.030495     -0.265654     -0.417632
      3.81535     16.18163      3.01406         0.033297      0.206562      0.360442
      5.74703      6.66885      5.74789         0.079944     -0.306021      0.443318
      5.74558     16.18172      1.72191         0.101825      0.301977     -0.398552
      3.86693     14.32804      4.41792        -0.034727     -0.309159      0.206911
      3.86693      8.52765      3.05075        -0.035154      0.310509     -0.202151
      5.80039     14.32804      5.78509        -0.039760     -0.286322     -0.200041
      5.80039      8.52765      1.68358        -0.035266      0.296246      0.216222
      3.86693     10.46111      9.88659        -0.013349      0.007949     -0.032672
      3.86693     12.39458      8.51942        -0.016274     -0.005366      0.032408
      5.80039     10.46111     11.25376        -0.012576      0.006517      0.034445
      5.80039     12.39458      7.15225        -0.013230     -0.007175     -0.031148
      3.80587     18.08308      9.89508         0.105145      0.030085      0.084358
      3.79950      4.76607      8.51308         0.117211      0.025032      0.010576
      5.73987     18.08242     11.23882         0.117333      0.099750      0.004092
      5.73305      4.76992      7.17688         0.143521     -0.107543     -0.088589
      3.81464      6.67667      9.92532         0.029747     -0.351328     -0.423917
      3.82115     16.18487      8.48279         0.024317      0.234106      0.453843
      5.74783      6.67453     11.21743         0.046805     -0.341309      0.403549
      5.75206     16.18405      7.19263         0.033222      0.305312     -0.473663
      3.86693     14.32804      9.88659        -0.024155     -0.296104      0.212897
      3.86693      8.52765      8.51942        -0.035625      0.316818     -0.217595
      5.80039     14.32804     11.25376        -0.040439     -0.320814     -0.219999
      5.80039      8.52765      7.15225        -0.033657      0.286510      0.195300
      3.86693     10.46111     15.35526        -0.015846      0.007454     -0.025960
      3.86693     12.39458     13.98809        -0.013821     -0.003913      0.032737
      5.80039     10.46111      0.31642        -0.015162      0.014139      0.020923
      5.80039     12.39458     12.62092        -0.013550     -0.010098     -0.022985
      3.80444     18.07731     15.36661         0.123055     -0.038912      0.030458
      3.80406      4.77186     13.97848         0.122484      0.017534     -0.033232
      5.73973     18.07837      0.29647         0.121451      0.070427      0.069519
      5.73505      4.77042     12.63744         0.139562     -0.081666     -0.067003
      3.82225      6.67609     15.39409         0.014014     -0.317550     -0.468217
      3.81814     16.17903     13.94896         0.018754      0.295378      0.417814
      5.74879      6.66726      0.28519         0.063609     -0.298150      0.403655
      5.75013     16.18065     12.65835         0.044158      0.324496     -0.419264
      3.86693     14.32804     15.35526        -0.032470     -0.333575      0.220454
      3.86693      8.52765     13.98809        -0.014479      0.325736     -0.221577
      5.80039     14.32804      0.31642        -0.042774     -0.293951     -0.222054
      5.80039      8.52765     12.62092        -0.039027      0.320311      0.230092
      7.26264     24.95981      8.63588        -0.455858      0.022843     -0.085153
      0.11537      3.27294      3.80900        -0.344873     -0.121384     -0.013515
      2.02089      3.30043      0.88150         1.375802      0.972506      0.338862
      0.10495      3.29529      9.32260        -0.098373     -0.004523     -0.028237
      2.02727      3.30644      6.33615         0.028213      0.002976      0.047806
      0.10502      3.29811     14.78296        -0.613850     -0.394887      0.126367
      2.03657      3.28758     11.83289        -0.247893     -0.140996     -0.044866
      3.96131      3.30184      3.83914        -0.598868     -0.414855      0.195376
      5.87371      3.26261      0.93596         0.209729      0.240152      0.121795
      3.97417      3.28785      9.31108        -0.911040     -0.567461      0.272922
      5.90476      3.28223      6.39164        -0.238112     -0.121249     -0.050763
      3.98086      3.29360     14.77296        -1.004422     -0.655647      0.328341
      5.90292      3.28385     11.84785        -0.350405     -0.199157     -0.089777
      0.10054     19.55935      3.65483        -0.173355      0.087809     -0.015657
      2.05036     19.53644      6.57943        -0.024775      0.165085      0.066231
      0.10295     19.54104      9.06843        -0.319380      0.243642     -0.046774
      2.03671     19.55701     12.05415        -0.079155      0.049480     -0.005464
      0.10195     19.54683     14.56023        -0.652814      0.486101     -0.190438
      2.03093     19.55477      1.10725        -0.263681      0.167902      0.045445
      3.96301     19.54031      3.62679        -0.777064      0.590833     -0.275113
      5.88377     19.58114      6.51118        -0.493518      0.314581      0.235090
      3.97656     19.56477      9.10339        -0.911470      0.596966     -0.360283
      5.90120     19.57343     12.02594        -0.334986      0.176453      0.086374
      3.97423     19.55228     14.56847        -1.025560      0.721393     -0.360517
      5.91328     19.56430      1.08382        -0.444094      0.245085      0.101095
      7.00939      2.77371      3.90560         0.261174      0.245266      0.098780
      1.22008      2.82017      0.73656        -1.382128     -0.645217     -0.348449
      7.00821      2.81021      9.48635        -0.000106      0.131206      0.125805
      1.20594      2.81287      6.16620        -0.122598      0.100521     -0.136407
      6.99602      2.81637     14.97065         0.502767      0.412733      0.015005
      1.20152      2.82124     11.61837         0.157248      0.243720     -0.082115
      3.11130      2.84528      4.05776         0.508942      0.408598      0.010567
      5.04133      2.84058      0.67233        -0.265883      0.017549     -0.190522
      3.12175      2.82257      9.53910         0.798502      0.568935     -0.075666
      5.07390      2.83484      6.12909         0.139696      0.219004     -0.084098
      3.12487      2.82937     15.00219         0.886117      0.611851     -0.093094
      5.06705      2.82536     11.61052         0.250316      0.287648     -0.049547
      6.99976     20.05271      3.52223         0.128001     -0.208682     -0.091966
      1.24095     20.04704      6.77247        -0.006263     -0.240465      0.072330
      7.01174     20.05279      8.92386         0.242991     -0.302580     -0.067055
      1.21162     20.04353     12.24054        -0.006850     -0.168313      0.111318
      6.99148     20.02369     14.35647         0.572108     -0.469386      0.016039
      1.19540     20.03142      1.29562         0.159608     -0.241455      0.085083
      3.11265     20.00643      3.40447         0.707804     -0.545912      0.060470
      5.03692     19.98785      6.81377         0.414626     -0.328318     -0.031580
      3.12319     20.01076      8.83773         0.829055     -0.575384      0.130431
      5.05877     20.01528     12.27103         0.243562     -0.264125      0.054565
      3.11627     20.01338     14.33598         0.930401     -0.634017      0.108944
      5.07369     20.01821      1.32518         0.338702     -0.309961      0.036887
      6.37742     27.04460     10.53532        -0.009786      0.310276     -0.277762
      5.64380     26.05484     11.79463        -0.229652      0.019787      0.046286
      7.39220     26.28688     11.76755         0.101924     -0.109160     -0.014423
      7.18743     23.40989     11.66520         0.100231      0.081503     -0.018258
      5.49229     23.89312     11.72338        -0.290379      0.004794      0.091843
      6.07225     22.89043     10.39645        -0.073810     -0.322556     -0.342270
      6.12813     27.18452      7.07971         0.003106     -0.146873      0.074685
      6.73100     26.48952      5.56653        -0.097363     -0.152169      0.146644
      5.04448     26.27101      6.02056        -0.653603      0.051075     -0.126550
      4.89577     24.11636      5.95415        -0.616869      0.035995     -0.121309
      6.53793     23.69267      5.48440        -0.021603      0.140683      0.096062
      5.83718     23.00022      6.95306         0.034589      0.130393      0.086443
      0.40378     26.16524      8.61210        -0.020668      0.090785     -0.016560
      0.25909     23.66133      8.53335        -0.074916     -0.057178     -0.020481
      6.59213     24.95335     10.26886        -0.013365     -0.277054     -0.122678
      6.34868     25.06643      7.12009         0.273891     -0.199323      0.958969
      6.50607     26.13691     11.12007         0.197112     -0.182119     -0.094893
      6.33041     23.72614     11.03870         0.376184      0.450465     -0.200705
      6.04836     26.29568      6.43175         0.824437      0.748444     -0.082930
      5.88589     23.92734      6.35831         0.668753     -0.674839      0.005547
 -----------------------------------------------------------------------------------
    total drift:                               -0.118633      0.192767      0.065584


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -898.0896296463 eV

  energy  without entropy=     -898.1037928119  energy(sigma->0) =     -898.09435070
 
 d Force = 0.2602513E+00[ 0.224E+00, 0.297E+00]  d Energy = 0.2606926E+00-0.441E-03
 d Force = 0.1619448E+02[ 0.178E+02, 0.146E+02]  d Ewald  = 0.1620302E+02-0.854E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.260693  1 .order   -0.260251   -0.296527   -0.223975
  (g-gl).g = 0.230E+01      g.g   = 0.218E+01  gl.gl    = 0.139E+01
 g(Force)  = 0.218E+01   g(Stress)= 0.000E+00 ortho     =-0.410E-01
 gamma     =   1.65952
 trial     =   0.14016
 opt step  =   0.56065  (harmonic =   0.57286) maximal distance =0.18614284
 next E    =  -898.434908   (d E  =  -0.60597)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.6802980E+00  (-0.2440256E+02)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.8112840 magnetization 

  free energy =  -0.897409323080E+03  energy without entropy=  -0.897423290057E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.8317528E+00  (-0.8684693E+00)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9449343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0654
  1.0654

  free energy =  -0.898241075920E+03  energy without entropy=  -0.898255033843E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.4220761E-01  (-0.1920189E-01)
 number of electron     595.9999857 magnetization 
 augmentation part       -4.8911884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5233
  1.0475  1.9990

  free energy =  -0.898283283530E+03  energy without entropy=  -0.898299579943E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2293805E-01  (-0.8682476E-02)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9112970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4184
  2.3607  0.9472  0.9472

  free energy =  -0.898306221579E+03  energy without entropy=  -0.898335592505E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1388991E-02  (-0.3976069E-02)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9404012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3416
  2.4815  0.9504  0.9673  0.9673

  free energy =  -0.898304832588E+03  energy without entropy=  -0.898335744317E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1544964E-02  (-0.1208269E-02)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9298824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3293
  2.5378  1.0207  1.0207  1.0336  1.0336

  free energy =  -0.898303287624E+03  energy without entropy=  -0.898332285470E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.2970871E-03  (-0.2469643E-03)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9258439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3628
  2.5924  1.3101  1.3101  0.9226  1.0208  1.0208

  free energy =  -0.898303584711E+03  energy without entropy=  -0.898332563780E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6159197E-03  (-0.1352971E-03)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9242762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2501
  2.6159  1.6535  1.0262  1.0262  1.1608  0.8819  0.3864

  free energy =  -0.898304200631E+03  energy without entropy=  -0.898331412353E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1465436E-03  (-0.4229549E-04)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9230145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2801
  2.6305  1.7849  1.1221  1.1221  1.0250  1.0250  0.9807  0.5508

  free energy =  -0.898304347174E+03  energy without entropy=  -0.898331925282E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(  10)  ---------------------------------------



 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.5463895E-03  (-0.4114956E-04)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9229650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2478
  2.6399  1.6030  1.6030  0.9984  0.9984  1.1240  0.9527  0.8642  0.4464

  free energy =  -0.898304893564E+03  energy without entropy=  -0.898332320540E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3411308E-03  (-0.1145006E-04)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9236803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3290
  2.6452  2.0800  2.0800  0.9575  0.9575  1.0250  1.0250  1.1246  0.9030  0.4919

  free energy =  -0.898305234694E+03  energy without entropy=  -0.898332693752E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4056518E-03  (-0.1454704E-04)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9238936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3887
  3.1397  2.3879  2.1299  1.1753  1.1753  0.9718  0.9718  0.9412  0.9465  0.9465
  0.4896

  free energy =  -0.898305640346E+03  energy without entropy=  -0.898333096074E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.2293975E-03  (-0.1626381E-04)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9227311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3744
  3.3281  2.3896  2.3896  1.0835  1.0835  0.9319  0.9319  1.0854  1.0854  0.8478
  0.8478  0.4886

  free energy =  -0.898305869744E+03  energy without entropy=  -0.898333259221E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.7810692E-04  (-0.1875995E-05)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9230029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4008
  3.7827  2.6203  2.0101  1.1374  1.1374  1.0206  1.0206  1.1503  1.1503  0.9121
  0.9121  0.8674  0.4887

  free energy =  -0.898305947851E+03  energy without entropy=  -0.898333312497E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.7366970E-04  (-0.5403017E-05)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9232287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3265
  3.8383  2.6066  2.0048  1.0961  1.0961  1.0192  1.0192  1.1708  1.1708  0.9161
  0.9161  0.7925  0.4878  0.4362

  free energy =  -0.898306021520E+03  energy without entropy=  -0.898333359696E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(  16)  ---------------------------------------



 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.2688965E-04  (-0.7507862E-06)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9231147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4186
  4.2148  2.8293  2.3999  1.5429  0.9831  0.9831  1.0042  1.0042  1.0482  1.0482
  0.9824  0.9824  0.8838  0.8838  0.4887

  free energy =  -0.898306048410E+03  energy without entropy=  -0.898333373464E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(  17)  ---------------------------------------



 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.6579325E-04  (-0.2144230E-05)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9227847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3822
  4.4307  2.8633  2.3804  1.4710  0.9770  0.9770  1.1411  1.1411  0.9340  0.9340
  1.0791  0.8380  0.8380  0.8866  0.4888  0.7360

  free energy =  -0.898306114203E+03  energy without entropy=  -0.898333430073E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(  18)  ---------------------------------------



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1265384E-04  (-0.5169866E-06)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9228579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4361
  4.8397  3.0691  2.4375  1.5284  1.5284  0.9148  0.9148  1.1471  1.1471  1.0041
  1.0041  0.8803  0.8803  1.0223  0.8860  0.4888  0.7206

  free energy =  -0.898306126857E+03  energy without entropy=  -0.898333451136E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(  19)  ---------------------------------------



 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.2287120E-04  (-0.3861348E-06)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9229589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4759
  5.4134  3.1608  2.5125  1.9931  0.9649  0.9649  1.2682  1.2682  0.9736  0.9736
  1.1654  1.1654  0.4888  0.8511  0.8511  0.8782  0.8782  0.7955

  free energy =  -0.898306149728E+03  energy without entropy=  -0.898333481398E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(  20)  ---------------------------------------



 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1284500E-04  (-0.2364806E-06)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9229975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4769
  5.6827  3.2233  2.5061  2.0957  0.9534  0.9534  1.3539  1.3539  1.0792  1.0792
  1.0100  1.0100  1.0191  1.0191  0.8339  0.8339  0.8915  0.4888  0.6733

  free energy =  -0.898306162573E+03  energy without entropy=  -0.898333486508E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(  21)  ---------------------------------------



 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.5865360E-05  (-0.3548767E-06)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.9229975 magnetization 

  free energy =  -0.898306168439E+03  energy without entropy=  -0.898333493266E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.4101       2 -87.4103       3 -87.4038       4 -87.4074       5 -87.5923
       6 -87.6139       7 -87.5944       8 -87.5904       9 -87.3283      10 -87.3124
      11 -87.3140      12 -87.3126      13 -87.4025      14 -87.4083      15 -87.4038
      16 -87.4065      17 -87.4038      18 -87.4070      19 -87.4084      20 -87.4039
      21 -87.6213      22 -87.6051      23 -87.6211      24 -87.6029      25 -87.3168
      26 -87.3306      27 -87.3182      28 -87.3221      29 -87.4036      30 -87.3964
      31 -87.4047      32 -87.3938      33 -87.4077      34 -87.4067      35 -87.4053
      36 -87.4085      37 -87.5908      38 -87.5933      39 -87.5996      40 -87.6050
      41 -87.3238      42 -87.3204      43 -87.3207      44 -87.3259      45 -87.4046
      46 -87.4021      47 -87.3976      48 -87.4035      49 -87.4088      50 -87.4101
      51 -87.4095      52 -87.4118      53 -87.5697      54 -87.5807      55 -87.5797
      56 -87.6036      57 -87.3125      58 -87.3023      59 -87.3212      60 -87.3160
      61 -87.4084      62 -87.4112      63 -87.4144      64 -87.4147      65 -87.4077
      66 -87.4101      67 -87.4042      68 -87.4117      69 -87.6114      70 -87.5959
      71 -87.6254      72 -87.5867      73 -87.3160      74 -87.3294      75 -87.3204
      76 -87.3347      77 -87.4067      78 -87.4007      79 -87.4039      80 -87.4007
      81 -87.4082      82 -87.4051      83 -87.4131      84 -87.4065      85 -87.5873
      86 -87.5950      87 -87.5846      88 -87.5907      89 -87.3217      90 -87.3215
      91 -87.3365      92 -87.3346      93 -87.3999      94 -87.4026      95 -87.4017
      96 -87.3977      97 -86.8838      98 -74.4893      99 -74.4667     100 -74.4804
     101 -74.4575     102 -74.4880     103 -74.4719     104 -74.4741     105 -74.4719
     106 -74.4872     107 -74.4005     108 -74.5115     109 -74.4537     110 -74.4470
     111 -74.4305     112 -74.4814     113 -74.4791     114 -74.4714     115 -74.4656
     116 -74.4570     117 -74.4238     118 -74.4942     119 -74.4800     120 -74.4865
     121 -74.4250     122 -38.7327     123 -38.2986     124 -38.3211     125 -38.3068
     126 -38.2551     127 -38.2747     128 -38.1729     129 -38.2933     130 -38.1459
     131 -38.1917     132 -38.1451     133 -38.2503     134 -38.3491     135 -38.2995
     136 -38.3229     137 -38.3172     138 -38.2110     139 -38.2837     140 -38.1410
     141 -38.1334     142 -38.1081     143 -38.2457     144 -38.1126     145 -38.2080
     146 -35.6235     147 -35.4298     148 -35.2325     149 -35.3024     150 -35.5028
     151 -35.6284     152 -35.1857     153 -34.9024     154 -35.5604     155 -35.5641
     156 -34.9747     157 -35.1892     158 -34.1398     159 -34.1685     160 -66.4539
     161 -66.5424     162 -52.5807     163 -52.5771     164 -52.6035     165 -52.6045
 
 
 
 E-fermi :   1.7414     XC(G=0):  -6.8225     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7987      2.00000
      2     -18.7198      2.00000
      3     -18.7135      2.00000
      4     -18.6738      2.00000
      5     -18.6600      2.00000
      6     -18.6470      2.00000
      7     -18.6115      2.00000
      8     -18.5627      2.00000
      9     -18.5533      2.00000
     10     -18.5499      2.00000
     11     -18.5478      2.00000
     12     -18.5460      2.00000
     13     -18.5415      2.00000
     14     -18.5328      2.00000
     15     -18.5250      2.00000
     16     -18.5237      2.00000
     17     -18.5190      2.00000
     18     -18.4968      2.00000
     19     -18.4948      2.00000
     20     -18.4842      2.00000
     21     -18.4783      2.00000
     22     -18.4634      2.00000
     23     -18.4262      2.00000
     24     -18.4022      2.00000
     25     -15.9054      2.00000
     26     -15.4401      2.00000
     27     -10.9015      2.00000
     28     -10.7897      2.00000
     29     -10.0974      2.00000
     30      -9.8298      2.00000
     31      -9.6286      2.00000
     32      -9.6285      2.00000
     33      -9.3853      2.00000
     34      -9.3839      2.00000
     35      -9.3821      2.00000
     36      -9.2456      2.00000
     37      -8.8585      2.00000
     38      -8.8571      2.00000
     39      -8.7610      2.00000
     40      -8.5998      2.00000
     41      -8.3784      2.00000
     42      -8.3709      2.00000
     43      -8.2460      2.00000
     44      -8.2405      2.00000
     45      -8.1904      2.00000
     46      -8.1844      2.00000
     47      -8.1263      2.00000
     48      -8.1245      2.00000
     49      -8.0122      2.00000
     50      -7.9520      2.00000
     51      -7.9514      2.00000
     52      -7.9465      2.00000
     53      -7.9453      2.00000
     54      -7.9328      2.00000
     55      -7.9278      2.00000
     56      -7.8841      2.00000
     57      -7.8811      2.00000
     58      -7.8533      2.00000
     59      -7.8473      2.00000
     60      -7.7984      2.00000
     61      -7.7952      2.00000
     62      -7.7917      2.00000
     63      -7.7865      2.00000
     64      -7.5352      2.00000
     65      -7.5308      2.00000
     66      -7.4640      2.00000
     67      -7.4608      2.00000
     68      -7.4589      2.00000
     69      -7.4463      2.00000
     70      -7.3757      2.00000
     71      -7.1494      2.00000
     72      -7.1457      2.00000
     73      -7.1101      2.00000
     74      -7.1047      2.00000
     75      -7.1022      2.00000
     76      -7.0902      2.00000
     77      -6.7665      2.00000
     78      -6.7206      2.00000
     79      -6.7191      2.00000
     80      -6.7069      2.00000
     81      -6.7015      2.00000
     82      -6.6937      2.00000
     83      -6.6807      2.00000
     84      -6.5982      2.00000
     85      -6.5899      2.00000
     86      -6.5394      2.00000
     87      -6.5368      2.00000
     88      -6.5315      2.00000
     89      -6.5297      2.00000
     90      -6.5274      2.00000
     91      -6.2108      2.00000
     92      -5.9311      2.00000
     93      -5.7968      2.00000
     94      -5.7935      2.00000
     95      -5.7738      2.00000
     96      -5.7706      2.00000
     97      -5.7699      2.00000
     98      -5.7650      2.00000
     99      -5.6745      2.00000
    100      -5.6611      2.00000
    101      -5.5474      2.00000
    102      -5.5321      2.00000
    103      -5.5056      2.00000
    104      -5.1659      2.00000
    105      -5.1283      2.00000
    106      -5.1257      2.00000
    107      -5.1244      2.00000
    108      -5.1207      2.00000
    109      -5.0693      2.00000
    110      -5.0621      2.00000
    111      -4.9746      2.00000
    112      -4.9614      2.00000
    113      -4.9206      2.00000
    114      -4.9204      2.00000
    115      -4.9189      2.00000
    116      -4.9188      2.00000
    117      -4.7382      2.00000
    118      -4.7336      2.00000
    119      -4.7303      2.00000
    120      -4.6780      2.00000
    121      -4.5591      2.00000
    122      -4.5522      2.00000
    123      -4.5380      2.00000
    124      -4.5364      2.00000
    125      -4.4999      2.00000
    126      -4.4958      2.00000
    127      -4.4865      2.00000
    128      -4.4811      2.00000
    129      -4.4463      2.00000
    130      -4.4449      2.00000
    131      -4.4384      2.00000
    132      -4.4003      2.00000
    133      -4.3738      2.00000
    134      -4.3554      2.00000
    135      -4.2863      2.00000
    136      -4.1119      2.00000
    137      -4.0911      2.00000
    138      -3.9445      2.00000
    139      -3.9359      2.00000
    140      -3.8874      2.00000
    141      -3.8787      2.00000
    142      -3.8738      2.00000
    143      -3.8564      2.00000
    144      -3.7191      2.00000
    145      -3.7075      2.00000
    146      -3.3766      2.00000
    147      -3.3736      2.00000
    148      -3.3264      2.00000
    149      -3.2862      2.00000
    150      -3.2754      2.00000
    151      -2.9812      2.00000
    152      -2.9665      2.00000
    153      -2.9457      2.00000
    154      -2.9336      2.00000
    155      -2.9257      2.00000
    156      -2.9179      2.00000
    157      -2.9015      2.00000
    158      -2.8784      2.00000
    159      -2.8694      2.00000
    160      -2.8577      2.00000
    161      -2.8534      2.00000
    162      -2.8509      2.00000
    163      -2.8418      2.00000
    164      -2.8307      2.00000
    165      -2.7353      2.00000
    166      -2.5470      2.00000
    167      -2.5450      2.00000
    168      -2.5343      2.00000
    169      -2.5043      2.00000
    170      -2.4869      2.00000
    171      -2.4803      2.00000
    172      -2.4378      2.00000
    173      -2.4346      2.00000
    174      -2.4282      2.00000
    175      -2.4169      2.00000
    176      -2.4119      2.00000
    177      -2.4086      2.00000
    178      -2.3979      2.00000
    179      -2.3805      2.00000
    180      -2.3580      2.00000
    181      -2.2090      2.00000
    182      -2.1764      2.00000
    183      -2.1675      2.00000
    184      -2.1602      2.00000
    185      -2.1477      2.00000
    186      -2.1385      2.00000
    187      -2.1353      2.00000
    188      -2.1037      2.00000
    189      -2.0902      2.00000
    190      -2.0850      2.00000
    191      -2.0796      2.00000
    192      -2.0644      2.00000
    193      -2.0631      2.00000
    194      -2.0585      2.00000
    195      -2.0407      2.00000
    196      -1.9433      2.00000
    197      -1.9229      2.00000
    198      -1.9192      2.00000
    199      -1.9151      2.00000
    200      -1.9126      2.00000
    201      -1.9088      2.00000
    202      -1.9003      2.00000
    203      -1.6877      2.00000
    204      -1.6869      2.00000
    205      -1.6855      2.00000
    206      -1.6790      2.00000
    207      -1.6778      2.00000
    208      -1.6742      2.00000
    209      -1.5959      2.00000
    210      -1.5849      2.00000
    211      -1.5815      2.00000
    212      -1.5772      2.00000
    213      -1.5702      2.00000
    214      -1.5654      2.00000
    215      -1.5593      2.00000
    216      -1.4313      2.00000
    217      -1.3796      2.00000
    218      -1.3720      2.00000
    219      -1.3563      2.00000
    220      -1.3111      2.00000
    221      -1.3095      2.00000
    222      -1.1358      2.00000
    223      -1.0798      2.00000
    224      -1.0794      2.00000
    225      -1.0760      2.00000
    226      -1.0350      2.00000
    227      -1.0185      2.00000
    228      -1.0180      2.00000
    229      -0.9087      2.00000
    230      -0.9073      2.00000
    231      -0.9039      2.00000
    232      -0.9007      2.00000
    233      -0.8625      2.00000
    234      -0.8393      2.00000
    235      -0.8381      2.00000
    236      -0.7415      2.00000
    237      -0.7362      2.00000
    238      -0.7289      2.00000
    239      -0.7259      2.00000
    240      -0.6868      2.00000
    241      -0.6821      2.00000
    242      -0.6785      2.00000
    243      -0.6704      2.00000
    244      -0.6487      2.00000
    245      -0.6434      2.00000
    246      -0.4951      2.00000
    247      -0.4861      2.00000
    248      -0.4091      2.00000
    249      -0.3498      2.00000
    250      -0.2224      2.00000
    251      -0.2201      2.00000
    252      -0.2175      2.00000
    253      -0.2168      2.00000
    254      -0.1627      2.00000
    255      -0.1568      2.00000
    256      -0.1367      2.00000
    257      -0.1322      2.00000
    258      -0.1189      2.00000
    259      -0.0907      2.00000
    260      -0.0878      2.00000
    261      -0.0700      2.00000
    262      -0.0576      2.00000
    263      -0.0010      2.00000
    264       0.0135      2.00000
    265       0.0195      2.00000
    266       0.0292      2.00000
    267       0.2465      2.00000
    268       0.2538      2.00000
    269       0.2909      2.00000
    270       0.3627      2.00000
    271       0.3660      2.00000
    272       0.3726      2.00000
    273       0.3764      2.00000
    274       0.3768      2.00000
    275       0.3846      2.00000
    276       0.4548      2.00000
    277       0.4576      2.00000
    278       0.5221      2.00000
    279       0.5574      2.00000
    280       0.5580      2.00000
    281       0.5729      2.00000
    282       0.5761      2.00000
    283       0.8351      2.00000
    284       0.8403      2.00000
    285       0.8676      2.00000
    286       0.9189      2.00000
    287       0.9200      2.00000
    288       0.9230      2.00000
    289       0.9282      2.00000
    290       0.9347      2.00000
    291       0.9413      2.00000
    292       0.9647      2.00000
    293       1.2593      2.00342
    294       1.2739      2.00464
    295       1.2764      2.00489
    296       1.4562      2.06158
    297       1.5695      2.00748
    298       1.6039      1.91063
    299       2.4322     -0.00001
    300       2.6335     -0.00000
    301       2.6528     -0.00000
    302       2.6577     -0.00000
    303       2.6585     -0.00000
    304       2.6634     -0.00000
    305       2.7887     -0.00000
    306       2.7927     -0.00000
    307       2.9024     -0.00000
    308       2.9979     -0.00000
    309       3.0075     -0.00000
    310       3.1591     -0.00000
    311       3.3778     -0.00000
    312       3.3806     -0.00000
    313       3.3921     -0.00000
    314       3.3945     -0.00000
    315       3.4019     -0.00000
    316       3.4819     -0.00000
    317       3.4858     -0.00000
    318       3.5562     -0.00000
    319       3.5577     -0.00000
    320       3.6043     -0.00000
    321       3.6059     -0.00000
    322       3.6146     -0.00000
    323       3.6161     -0.00000
    324       3.6233     -0.00000
    325       3.6252     -0.00000
    326       3.6815     -0.00000
    327       3.6886     -0.00000
    328       3.7230     -0.00000
    329       3.7450     -0.00000
    330       3.7462     -0.00000
    331       3.7471     -0.00000
    332       3.7477     -0.00000
    333       3.8652     -0.00000
    334       3.8676     -0.00000
    335       3.9425     -0.00000
    336       3.9456     -0.00000
    337       3.9575     -0.00000
    338       3.9599     -0.00000
    339       3.9659     -0.00000
    340       3.9706     -0.00000
    341       3.9721     -0.00000
    342       3.9784     -0.00000
    343       4.0220     -0.00000
    344       4.2267     -0.00000
    345       4.2971     -0.00000
    346       4.2995     -0.00000
    347       4.3030     -0.00000
    348       4.3213     -0.00000
    349       4.3241     -0.00000
    350       4.3253     -0.00000
    351       4.3309     -0.00000
    352       4.3318     -0.00000
    353       4.4518     -0.00000
    354       4.4544     -0.00000
    355       4.5463     -0.00000
    356       4.5782     -0.00000
    357       4.6197     -0.00000
    358       4.6242     -0.00000
    359       4.6273     -0.00000
    360       4.6313     -0.00000
    361       4.6718     -0.00000
    362       4.6997     -0.00000
    363       4.8346     -0.00000
    364       4.8394     -0.00000
    365       4.8506     -0.00000
    366       4.8571     -0.00000
    367       4.8908     -0.00000
    368       4.8960     -0.00000
    369       5.0395     -0.00000
    370       5.0448     -0.00000
    371       5.0971     -0.00000
    372       5.1013     -0.00000
    373       5.1577     -0.00000
    374       5.2347     -0.00000
    375       5.2476     -0.00000
    376       5.2544     -0.00000
    377       5.2552     -0.00000
    378       5.2595     -0.00000
    379       5.3111     -0.00000
    380       5.3161     -0.00000
    381       5.3210     -0.00000
    382       5.3238     -0.00000
    383       5.3248     -0.00000
    384       5.3842     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7844      2.00000
      2     -18.6715      2.00000
      3     -18.6686      2.00000
      4     -18.6665      2.00000
      5     -18.6472      2.00000
      6     -18.6343      2.00000
      7     -18.6281      2.00000
      8     -18.6197      2.00000
      9     -18.6153      2.00000
     10     -18.6142      2.00000
     11     -18.6006      2.00000
     12     -18.5848      2.00000
     13     -18.5373      2.00000
     14     -18.5172      2.00000
     15     -18.5097      2.00000
     16     -18.4978      2.00000
     17     -18.4849      2.00000
     18     -18.4844      2.00000
     19     -18.4760      2.00000
     20     -18.4732      2.00000
     21     -18.4608      2.00000
     22     -18.4465      2.00000
     23     -18.4337      2.00000
     24     -18.4136      2.00000
     25     -15.9054      2.00000
     26     -15.4400      2.00000
     27     -10.9014      2.00000
     28     -10.7897      2.00000
     29      -9.5728      2.00000
     30      -9.5689      2.00000
     31      -9.3854      2.00000
     32      -9.3170      2.00000
     33      -9.3078      2.00000
     34      -9.1313      2.00000
     35      -9.1308      2.00000
     36      -9.1272      2.00000
     37      -9.1263      2.00000
     38      -8.9014      2.00000
     39      -8.8994      2.00000
     40      -8.8909      2.00000
     41      -8.8895      2.00000
     42      -8.7610      2.00000
     43      -8.7580      2.00000
     44      -8.7461      2.00000
     45      -8.4131      2.00000
     46      -8.4109      2.00000
     47      -8.4007      2.00000
     48      -8.3960      2.00000
     49      -8.1689      2.00000
     50      -8.1533      2.00000
     51      -8.0304      2.00000
     52      -8.0201      2.00000
     53      -8.0067      2.00000
     54      -8.0033      2.00000
     55      -7.8461      2.00000
     56      -7.8404      2.00000
     57      -7.8367      2.00000
     58      -7.8357      2.00000
     59      -7.8337      2.00000
     60      -7.8287      2.00000
     61      -7.8232      2.00000
     62      -7.8109      2.00000
     63      -7.6167      2.00000
     64      -7.6047      2.00000
     65      -7.4564      2.00000
     66      -7.4536      2.00000
     67      -7.4471      2.00000
     68      -7.4443      2.00000
     69      -7.4344      2.00000
     70      -7.4281      2.00000
     71      -7.4265      2.00000
     72      -7.4159      2.00000
     73      -6.9775      2.00000
     74      -6.9608      2.00000
     75      -6.9459      2.00000
     76      -6.9433      2.00000
     77      -6.9008      2.00000
     78      -6.8755      2.00000
     79      -6.8500      2.00000
     80      -6.8219      2.00000
     81      -6.8074      2.00000
     82      -6.7953      2.00000
     83      -6.7855      2.00000
     84      -6.7743      2.00000
     85      -6.7545      2.00000
     86      -6.7431      2.00000
     87      -6.5290      2.00000
     88      -6.3364      2.00000
     89      -6.3255      2.00000
     90      -6.2110      2.00000
     91      -6.1994      2.00000
     92      -5.9193      2.00000
     93      -5.9047      2.00000
     94      -5.6517      2.00000
     95      -5.6483      2.00000
     96      -5.6468      2.00000
     97      -5.6344      2.00000
     98      -5.6272      2.00000
     99      -5.6139      2.00000
    100      -5.5055      2.00000
    101      -5.4919      2.00000
    102      -5.4804      2.00000
    103      -5.4650      2.00000
    104      -5.1701      2.00000
    105      -5.1658      2.00000
    106      -5.1648      2.00000
    107      -4.9554      2.00000
    108      -4.9465      2.00000
    109      -4.9325      2.00000
    110      -4.9278      2.00000
    111      -4.7400      2.00000
    112      -4.7337      2.00000
    113      -4.7273      2.00000
    114      -4.7237      2.00000
    115      -4.6782      2.00000
    116      -4.5066      2.00000
    117      -4.5001      2.00000
    118      -4.4910      2.00000
    119      -4.4863      2.00000
    120      -4.4484      2.00000
    121      -4.3584      2.00000
    122      -4.3552      2.00000
    123      -4.3547      2.00000
    124      -4.3447      2.00000
    125      -4.3431      2.00000
    126      -4.3293      2.00000
    127      -4.3113      2.00000
    128      -4.2868      2.00000
    129      -4.1676      2.00000
    130      -4.1578      2.00000
    131      -4.1569      2.00000
    132      -4.1540      2.00000
    133      -3.9552      2.00000
    134      -3.9384      2.00000
    135      -3.9200      2.00000
    136      -3.9120      2.00000
    137      -3.8553      2.00000
    138      -3.7265      2.00000
    139      -3.7114      2.00000
    140      -3.5918      2.00000
    141      -3.5798      2.00000
    142      -3.5709      2.00000
    143      -3.5668      2.00000
    144      -3.2542      2.00000
    145      -3.2486      2.00000
    146      -3.2450      2.00000
    147      -3.2410      2.00000
    148      -3.2375      2.00000
    149      -3.2352      2.00000
    150      -2.9816      2.00000
    151      -2.8921      2.00000
    152      -2.8890      2.00000
    153      -2.8850      2.00000
    154      -2.8759      2.00000
    155      -2.7751      2.00000
    156      -2.7455      2.00000
    157      -2.7365      2.00000
    158      -2.7362      2.00000
    159      -2.7330      2.00000
    160      -2.7289      2.00000
    161      -2.7262      2.00000
    162      -2.7244      2.00000
    163      -2.7185      2.00000
    164      -2.7157      2.00000
    165      -2.7110      2.00000
    166      -2.7027      2.00000
    167      -2.6899      2.00000
    168      -2.5981      2.00000
    169      -2.5830      2.00000
    170      -2.5650      2.00000
    171      -2.5477      2.00000
    172      -2.5378      2.00000
    173      -2.5369      2.00000
    174      -2.5202      2.00000
    175      -2.5190      2.00000
    176      -2.5060      2.00000
    177      -2.4964      2.00000
    178      -2.4818      2.00000
    179      -2.4772      2.00000
    180      -2.4632      2.00000
    181      -2.4510      2.00000
    182      -2.4330      2.00000
    183      -2.4314      2.00000
    184      -2.3646      2.00000
    185      -2.2424      2.00000
    186      -2.2342      2.00000
    187      -2.2074      2.00000
    188      -2.1589      2.00000
    189      -2.0684      2.00000
    190      -2.0677      2.00000
    191      -2.0619      2.00000
    192      -2.0584      2.00000
    193      -1.9225      2.00000
    194      -1.9187      2.00000
    195      -1.9164      2.00000
    196      -1.9088      2.00000
    197      -1.8953      2.00000
    198      -1.8866      2.00000
    199      -1.8835      2.00000
    200      -1.8665      2.00000
    201      -1.8573      2.00000
    202      -1.8159      2.00000
    203      -1.8131      2.00000
    204      -1.8098      2.00000
    205      -1.8038      2.00000
    206      -1.7986      2.00000
    207      -1.7928      2.00000
    208      -1.7865      2.00000
    209      -1.7663      2.00000
    210      -1.7064      2.00000
    211      -1.6899      2.00000
    212      -1.6859      2.00000
    213      -1.6819      2.00000
    214      -1.6263      2.00000
    215      -1.6059      2.00000
    216      -1.5728      2.00000
    217      -1.5722      2.00000
    218      -1.5673      2.00000
    219      -1.5604      2.00000
    220      -1.5509      2.00000
    221      -1.5345      2.00000
    222      -1.5269      2.00000
    223      -1.4577      2.00000
    224      -1.4490      2.00000
    225      -1.4425      2.00000
    226      -1.4399      2.00000
    227      -1.4341      2.00000
    228      -1.4276      2.00000
    229      -1.3771      2.00000
    230      -1.3498      2.00000
    231      -1.2681      2.00000
    232      -1.2647      2.00000
    233      -1.2602      2.00000
    234      -1.2567      2.00000
    235      -1.1050      2.00000
    236      -1.1036      2.00000
    237      -1.0147      2.00000
    238      -1.0064      2.00000
    239      -0.9661      2.00000
    240      -0.9619      2.00000
    241      -0.9436      2.00000
    242      -0.9424      2.00000
    243      -0.8135      2.00000
    244      -0.8034      2.00000
    245      -0.7970      2.00000
    246      -0.7911      2.00000
    247      -0.7837      2.00000
    248      -0.7769      2.00000
    249      -0.7651      2.00000
    250      -0.7574      2.00000
    251      -0.7367      2.00000
    252      -0.7203      2.00000
    253      -0.4065      2.00000
    254      -0.4045      2.00000
    255      -0.4025      2.00000
    256      -0.4010      2.00000
    257      -0.3278      2.00000
    258      -0.3269      2.00000
    259      -0.3244      2.00000
    260      -0.3230      2.00000
    261      -0.3221      2.00000
    262      -0.2915      2.00000
    263      -0.2189      2.00000
    264      -0.2153      2.00000
    265      -0.2135      2.00000
    266      -0.2092      2.00000
    267      -0.1090      2.00000
    268      -0.1068      2.00000
    269      -0.0084      2.00000
    270      -0.0045      2.00000
    271       0.0101      2.00000
    272       0.0121      2.00000
    273       0.1432      2.00000
    274       0.1506      2.00000
    275       0.1746      2.00000
    276       0.2023      2.00000
    277       0.2046      2.00000
    278       0.2116      2.00000
    279       0.2925      2.00000
    280       0.2980      2.00000
    281       0.3103      2.00000
    282       0.3146      2.00000
    283       0.4853      2.00000
    284       0.4967      2.00000
    285       0.5053      2.00000
    286       0.5067      2.00000
    287       0.8044      2.00000
    288       0.8060      2.00000
    289       0.8081      2.00000
    290       0.8102      2.00000
    291       0.8275      2.00000
    292       0.8305      2.00000
    293       0.8380      2.00000
    294       0.8413      2.00000
    295       0.9171      2.00000
    296       0.9202      2.00000
    297       1.2735      2.00460
    298       1.5717      2.00276
    299       2.7640     -0.00000
    300       2.7755     -0.00000
    301       2.9971     -0.00000
    302       2.9993     -0.00000
    303       3.3702     -0.00000
    304       3.3851     -0.00000
    305       3.4832     -0.00000
    306       3.4947     -0.00000
    307       3.5271     -0.00000
    308       3.5284     -0.00000
    309       3.5308     -0.00000
    310       3.5347     -0.00000
    311       3.6142     -0.00000
    312       3.6180     -0.00000
    313       3.6199     -0.00000
    314       3.6214     -0.00000
    315       3.9196     -0.00000
    316       3.9277     -0.00000
    317       3.9305     -0.00000
    318       3.9337     -0.00000
    319       3.9406     -0.00000
    320       3.9436     -0.00000
    321       3.9537     -0.00000
    322       3.9560     -0.00000
    323       3.9619     -0.00000
    324       3.9667     -0.00000
    325       4.1192     -0.00000
    326       4.1243     -0.00000
    327       4.1284     -0.00000
    328       4.1327     -0.00000
    329       4.2931     -0.00000
    330       4.2963     -0.00000
    331       4.3021     -0.00000
    332       4.3066     -0.00000
    333       4.3781     -0.00000
    334       4.3830     -0.00000
    335       4.4667     -0.00000
    336       4.4705     -0.00000
    337       4.6333     -0.00000
    338       4.6365     -0.00000
    339       4.6385     -0.00000
    340       4.6538     -0.00000
    341       4.7371     -0.00000
    342       4.7422     -0.00000
    343       4.7446     -0.00000
    344       4.7471     -0.00000
    345       4.7744     -0.00000
    346       4.7773     -0.00000
    347       4.7806     -0.00000
    348       4.7847     -0.00000
    349       4.8690     -0.00000
    350       4.8794     -0.00000
    351       5.0373     -0.00000
    352       5.0403     -0.00000
    353       5.0414     -0.00000
    354       5.0491     -0.00000
    355       5.0505     -0.00000
    356       5.0553     -0.00000
    357       5.0571     -0.00000
    358       5.0604     -0.00000
    359       5.2162     -0.00000
    360       5.2247     -0.00000
    361       5.2605     -0.00000
    362       5.2626     -0.00000
    363       5.2645     -0.00000
    364       5.2677     -0.00000
    365       5.3008     -0.00000
    366       5.3079     -0.00000
    367       5.3137     -0.00000
    368       5.3162     -0.00000
    369       5.3633     -0.00000
    370       5.3707     -0.00000
    371       5.3817     -0.00000
    372       5.3824     -0.00000
    373       5.5129     -0.00000
    374       5.5344     -0.00000
    375       5.5413     -0.00000
    376       5.5491     -0.00000
    377       5.5604     -0.00000
    378       5.5709     -0.00000
    379       5.5743     -0.00000
    380       5.5810     -0.00000
    381       5.5836     -0.00000
    382       5.5885     -0.00000
    383       5.6149     -0.00000
    384       5.7227     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.903  26.376  -0.000   0.001  -0.000  -0.000   0.001  -0.000
 26.376  36.808  -0.000   0.001  -0.000  -0.001   0.001  -0.000
 -0.000  -0.000   4.251   0.000  -0.000   7.926   0.000  -0.000
  0.001   0.001   0.000   4.251  -0.000   0.000   7.926  -0.000
 -0.000  -0.000  -0.000  -0.000   4.251  -0.000  -0.000   7.925
 -0.000  -0.001   7.926   0.000  -0.000  14.786   0.000  -0.000
  0.001   0.001   0.000   7.926  -0.000   0.000  14.786  -0.000
 -0.000  -0.000  -0.000  -0.000   7.925  -0.000  -0.000  14.785
 total augmentation occupancy for first ion, spin component:           1
  5.527  -2.061  -0.000   0.001  -0.000  -0.001   0.001  -0.000
 -2.061   0.881   0.002  -0.006   0.001  -0.000   0.001  -0.000
 -0.000   0.002   2.902  -0.004  -0.000  -0.649   0.001  -0.000
  0.001  -0.006  -0.004   2.894   0.001   0.001  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.935  -0.000  -0.000  -0.654
 -0.001  -0.000  -0.649   0.001  -0.000   0.153  -0.000   0.000
  0.001   0.001   0.001  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23156.15967-32381.23177 22796.17957    63.65569   -29.89344   113.09263
  Hartree 30026.95376-24334.39353 29809.16974    39.00464   -30.80236    73.15907
  E(xc)   -2175.77761 -2174.07941 -2177.54305     0.09632     0.03939     0.13361
  Local  -60544.86443 49358.82844-60193.12134   -98.22492    63.42371  -181.32458
  n-local  3000.06322  3006.08007  2982.15738     0.70656    -0.10985     0.73088
  augment  -405.26384  -397.51764  -382.75236    -0.22788    -0.16122    -0.13709
  Kinetic  6672.25909  6643.16844  6887.63881    -4.53464    -2.05207    -5.39051
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -8.1191200    -16.7943881    -15.9202345      0.4757724      0.4441628      0.2640160
  in kB       -3.6013687     -7.4494259     -7.0616808      0.2110367      0.1970157      0.1171086
  external PRESSURE =      -6.0374918 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.411E-01 0.274E+02 0.154E+01   -.250E-01 -.274E+02 -.172E+01   -.280E-01 -.499E-01 0.145E+00   0.158E-05 0.356E-04 0.314E-04
   0.272E-01 -.157E+02 0.170E+01   -.137E-01 0.157E+02 -.151E+01   -.255E-01 0.377E-01 -.153E+00   -.396E-06 0.170E-04 0.346E-04
   0.138E-01 0.273E+02 0.148E+01   -.409E-03 -.273E+02 -.126E+01   -.282E-01 -.365E-01 -.179E+00   0.266E-05 0.389E-04 0.423E-04
   -.677E-02 -.162E+02 0.867E+00   0.202E-01 0.162E+02 -.108E+01   -.269E-01 0.530E-01 0.169E+00   -.200E-05 0.231E-04 0.368E-05
   0.344E+01 -.134E+03 -.898E+01   -.375E+01 0.133E+03 0.112E+02   0.300E+00 0.138E+01 -.249E+01   -.810E-04 -.214E-03 0.250E-03
   0.471E+01 0.149E+03 0.286E+02   -.498E+01 -.148E+03 -.310E+02   0.255E+00 -.149E+01 0.268E+01   0.171E-03 -.506E-03 0.239E-03
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   -.351E+02 -.480E+03 -.435E+02   0.683E+02 0.492E+03 0.425E+02   -.341E+02 -.116E+02 0.132E+01   0.499E-03 0.468E-03 -.216E-04
   -.344E+02 -.522E+03 -.194E+02   0.669E+02 0.534E+03 0.188E+02   -.339E+02 -.113E+02 0.560E-01   0.683E-04 -.297E-03 -.311E-03
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   0.652E+02 0.128E+03 -.112E+02   -.731E+02 -.132E+03 0.133E+02   0.729E+01 0.415E+01 -.191E+01   0.273E-03 0.921E-04 0.652E-04
   0.601E+02 0.129E+03 0.185E+02   -.656E+02 -.132E+03 -.205E+02   0.626E+01 0.364E+01 0.219E+01   0.454E-03 0.339E-03 0.142E-03
   0.606E+02 0.119E+03 -.200E+02   -.663E+02 -.122E+03 0.221E+02   0.640E+01 0.351E+01 -.224E+01   -.134E-03 -.191E-03 0.440E-04
   0.601E+02 0.122E+03 0.225E+02   -.659E+02 -.125E+03 -.247E+02   0.638E+01 0.361E+01 0.235E+01   -.258E-03 -.177E-03 -.935E-04
   0.599E+02 0.125E+03 -.228E+02   -.652E+02 -.128E+03 0.249E+02   0.620E+01 0.334E+01 -.234E+01   0.743E-06 0.556E-04 -.253E-04
   0.594E+02 0.120E+03 0.184E+02   -.650E+02 -.122E+03 -.208E+02   0.630E+01 0.329E+01 0.266E+01   0.733E-04 -.499E-04 0.102E-04
   0.597E+02 0.120E+03 -.174E+02   -.648E+02 -.123E+03 0.197E+02   0.616E+01 0.305E+01 -.255E+01   -.239E-03 -.950E-04 0.978E-04
   0.599E+02 0.122E+03 0.266E+02   -.656E+02 -.124E+03 -.295E+02   0.634E+01 0.295E+01 0.309E+01   0.134E-04 0.109E-03 0.101E-04
   0.590E+02 0.117E+03 -.231E+02   -.638E+02 -.119E+03 0.252E+02   0.600E+01 0.305E+01 -.255E+01   -.169E-03 -.217E-03 0.666E-04
   0.592E+02 0.116E+03 0.297E+02   -.646E+02 -.119E+03 -.324E+02   0.616E+01 0.309E+01 0.303E+01   0.664E-03 0.167E-03 0.323E-03
   0.588E+02 0.123E+03 -.241E+02   -.635E+02 -.125E+03 0.263E+02   0.595E+01 0.301E+01 -.253E+01   -.166E-03 0.103E-04 0.736E-04
   0.599E+02 0.118E+03 0.201E+02   -.654E+02 -.121E+03 -.227E+02   0.623E+01 0.320E+01 0.282E+01   0.340E-03 0.443E-04 0.108E-03
   0.612E+02 -.125E+03 0.235E+02   -.672E+02 0.129E+03 -.254E+02   0.651E+01 -.369E+01 0.201E+01   -.345E-03 0.129E-03 -.440E-04
   0.577E+02 -.119E+03 -.166E+02   -.635E+02 0.122E+03 0.190E+02   0.626E+01 -.374E+01 -.256E+01   0.509E-03 -.132E-03 -.196E-03
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   0.589E+02 -.120E+03 -.270E+02   -.647E+02 0.123E+03 0.293E+02   0.635E+01 -.348E+01 -.246E+01   0.171E-04 0.105E-04 -.301E-04
   0.592E+02 -.122E+03 0.143E+02   -.643E+02 0.124E+03 -.165E+02   0.614E+01 -.324E+01 0.245E+01   0.252E-03 -.167E-03 -.138E-04
   0.606E+02 -.126E+03 -.183E+02   -.663E+02 0.129E+03 0.206E+02   0.637E+01 -.339E+01 -.245E+01   -.278E-03 0.135E-04 0.953E-04
   0.595E+02 -.121E+03 0.273E+02   -.644E+02 0.124E+03 -.295E+02   0.606E+01 -.309E+01 0.255E+01   -.109E-04 -.150E-04 0.726E-04
   0.599E+02 -.105E+03 -.242E+02   -.649E+02 0.107E+03 0.270E+02   0.604E+01 -.263E+01 -.321E+01   0.596E-03 -.113E-03 -.263E-03
   0.590E+02 -.110E+03 0.240E+02   -.637E+02 0.112E+03 -.263E+02   0.591E+01 -.283E+01 0.280E+01   0.271E-03 0.433E-04 0.659E-04
   0.611E+02 -.114E+03 -.318E+02   -.665E+02 0.116E+03 0.344E+02   0.623E+01 -.301E+01 -.286E+01   0.596E-03 -.193E-03 -.301E-03
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   0.596E+02 -.123E+03 -.219E+02   -.649E+02 0.126E+03 0.245E+02   0.620E+01 -.313E+01 -.283E+01   0.189E-03 -.174E-03 -.383E-04
   0.928E+01 -.417E+02 0.104E+02   -.100E+02 0.471E+02 -.139E+02   0.706E+00 -.490E+01 0.312E+01   -.182E-04 0.452E-04 -.154E-03
   0.512E+02 -.100E+02 -.571E+02   -.560E+02 0.958E+01 0.605E+02   0.449E+01 0.457E+00 -.329E+01   -.521E-04 0.148E-04 -.233E-03
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   -.436E+02 -.194E+02 -.542E+02   0.481E+02 0.178E+02 0.575E+02   -.418E+01 0.165E+01 -.323E+01   0.322E-04 -.261E-04 -.154E-03
   0.528E+02 -.324E+02 -.562E+02   -.577E+02 0.334E+02 0.598E+02   0.446E+01 -.952E+00 -.340E+01   -.639E-04 -.156E-04 -.193E-03
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   0.911E+00 -.362E+02 -.149E+02   -.591E+00 0.397E+02 0.175E+02   -.378E+00 -.423E+01 -.290E+01   -.797E-05 0.360E-04 0.146E-03
   -.329E+02 -.131E+02 0.650E+02   0.355E+02 0.139E+02 -.685E+02   -.296E+01 -.104E+01 0.389E+01   0.308E-04 0.386E-04 0.231E-03
   0.623E+02 -.107E+02 0.402E+02   -.687E+02 0.106E+02 -.425E+02   0.549E+01 0.525E-01 0.213E+01   -.711E-04 0.966E-05 0.228E-03
   0.640E+02 -.280E+02 0.414E+02   -.703E+02 0.292E+02 -.437E+02   0.544E+01 -.941E+00 0.208E+01   -.103E-03 0.391E-05 0.204E-03
   -.293E+02 -.179E+02 0.672E+02   0.321E+02 0.169E+02 -.710E+02   -.288E+01 0.125E+01 0.405E+01   0.405E-04 -.356E-04 0.176E-03
   0.972E+01 0.337E+01 -.102E+02   -.990E+01 -.701E+01 0.125E+02   0.230E+00 0.437E+01 -.262E+01   -.362E-04 -.165E-04 0.128E-03
   -.376E+02 -.267E+02 0.233E+01   0.397E+02 0.297E+02 -.242E+01   -.190E+01 -.257E+01 0.402E-01   0.731E-04 0.463E-04 -.846E-05
   -.338E+02 -.942E+01 0.478E+01   0.355E+02 0.628E+01 -.505E+01   -.159E+01 0.274E+01 0.204E+00   0.877E-04 0.978E-05 -.775E-05
   -.100E+02 -.940E+02 -.800E+01   0.101E+02 0.939E+02 -.110E+01   -.199E+00 -.236E+00 0.980E+01   -.570E-04 0.477E-04 -.599E-03
   -.365E+02 -.799E+02 0.895E+01   0.426E+02 0.789E+02 -.739E-01   -.617E+01 0.705E+00 -.845E+01   -.129E-04 0.104E-03 0.672E-03
   0.651E+01 -.101E+03 -.125E+03   -.664E+01 0.103E+03 0.127E+03   0.323E+00 -.259E+01 -.228E+01   -.410E-04 0.118E-05 -.814E-03
   0.237E+02 -.549E+02 -.113E+03   -.241E+02 0.530E+02 0.114E+03   0.788E+00 0.284E+01 -.211E+01   -.714E-04 0.118E-03 -.610E-03
   0.280E+02 -.104E+03 0.110E+03   -.282E+02 0.108E+03 -.111E+03   0.178E+01 -.175E+01 0.195E+01   0.297E-04 -.186E-03 0.898E-03
   0.452E+02 -.331E+02 0.119E+03   -.458E+02 0.300E+02 -.121E+03   0.190E+01 0.138E+01 0.225E+01   0.117E-04 0.268E-03 0.812E-03
 -----------------------------------------------------------------------------------------------
   0.668E+03 0.137E+01 -.231E+01   0.277E-12 -.237E-11 0.114E-12   -.668E+03 -.117E+01 0.237E+01   0.698E-02 0.270E-03 0.402E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.011288      0.018829     -0.033355
      0.00000     12.39458      3.05075        -0.011397     -0.017985      0.038929
      1.93346     10.46111      5.78509        -0.014101      0.005155      0.038185
      1.93346     12.39458      1.68358        -0.012864     -0.004146     -0.040430
     -0.03022     18.06651      4.44047        -0.010617      0.470570     -0.226303
     -0.02284      4.76332      3.02554        -0.016596     -0.427424      0.188719
      1.90547     18.05162      5.77349        -0.016439      0.671766      0.273114
      1.91156      4.79960      1.68392        -0.085981     -0.542128     -0.074959
     -0.04811      6.66773      4.44457         0.028959     -0.379479     -0.317058
     -0.04353     16.17274      3.01665         0.011597      0.394574      0.275345
      1.88483      6.66211      5.74940        -0.038862     -0.138450      0.422752
      1.89377     16.18781      1.71734        -0.084943      0.201897     -0.372641
      0.00000     14.32804      4.41792        -0.027183     -0.365113      0.247169
      0.00000      8.52765      3.05075        -0.031490      0.315345     -0.223317
      1.93346     14.32804      5.78509        -0.020062     -0.317702     -0.179593
      1.93346      8.52765      1.68358        -0.028876      0.265413      0.146909
      0.00000     10.46111      9.88659        -0.016610      0.006252     -0.038022
      0.00000     12.39458      8.51942        -0.010857     -0.010954      0.040674
      1.93346     10.46111     11.25376        -0.014418      0.009044      0.036511
      1.93346     12.39458      7.15225        -0.014641     -0.012405     -0.044797
     -0.04646     18.07298      9.89236         0.077114      0.533955     -0.107506
     -0.04907      4.77369      8.51053         0.064529     -0.462452      0.178235
      1.88618     18.07896     11.24049         0.097794      0.533061      0.164087
      1.88051      4.77404      7.16719         0.100926     -0.494991     -0.200679
     -0.04629      6.66857      9.92370         0.023494     -0.234312     -0.383235
     -0.04705     16.18772      8.48179         0.050618      0.141283      0.424630
      1.88772      6.66529     11.21864         0.011616     -0.216651      0.405856
      1.89367     16.17660      7.20113        -0.010877      0.212981     -0.459088
      0.00000     14.32804      9.88659        -0.039184     -0.285217      0.185636
      0.00000      8.52765      8.51942        -0.030318      0.288328     -0.181564
      1.93346     14.32804     11.25376        -0.026608     -0.279218     -0.192348
      1.93346      8.52765      7.15225        -0.032974      0.262067      0.163780
      0.00000     10.46111     15.35526        -0.012385      0.004384     -0.026164
      0.00000     12.39458     13.98809        -0.015077     -0.008525      0.036555
      1.93346     10.46111      0.31642        -0.014116      0.022204      0.039150
      1.93346     12.39458     12.62092        -0.012469     -0.012403     -0.025138
     -0.04880     18.07054     15.36134         0.081997      0.422124     -0.095391
     -0.05042      4.76966     13.97676         0.095243     -0.345485      0.050039
      1.88299     18.07712      0.29902         0.101253      0.463252      0.180098
      1.88421      4.76939     12.63294         0.072921     -0.437285     -0.136315
     -0.05163      6.66213     15.38768         0.010481     -0.180747     -0.403339
     -0.04265     16.18464     13.94607         0.006750      0.185094      0.405442
      1.88821      6.67613      0.26051         0.027321     -0.157142      0.494428
      1.89056     16.18930     12.65580         0.027182      0.193653     -0.405224
      0.00000     14.32804     15.35526        -0.030348     -0.285294      0.189874
      0.00000      8.52765     13.98809        -0.044794      0.272610     -0.182630
      1.93346     14.32804      0.31642        -0.016939     -0.279754     -0.208593
      1.93346      8.52765     12.62092        -0.032039      0.257302      0.203938
      3.86693     10.46111      4.41792        -0.016285      0.019697     -0.035961
      3.86693     12.39458      3.05075        -0.014158     -0.007317      0.035189
      5.80039     10.46111      5.78509        -0.013664      0.004294      0.027143
      5.80039     12.39458      1.68358        -0.012900     -0.005634     -0.030932
      3.82761     18.06349      4.42285         0.030619      0.495622     -0.096048
      3.82475      4.78287      3.05239         0.147184     -0.436023      0.015510
      5.75277     18.07646      5.76050         0.208597      0.461718      0.149468
      5.75430      4.76203      1.70235         0.144251     -0.438872     -0.040498
      3.81881      6.66257      4.46351         0.024633     -0.085411     -0.424376
      3.81991     16.19487      3.01286         0.027402      0.008544      0.361275
      5.75220      6.65767      5.74900         0.090984     -0.158403      0.439434
      5.74891     16.18941      1.72071         0.126449      0.203761     -0.390010
      3.86693     14.32804      4.41792        -0.035371     -0.230843      0.152657
      3.86693      8.52765      3.05075        -0.035025      0.222187     -0.140108
      5.80039     14.32804      5.78509        -0.038599     -0.252782     -0.173994
      5.80039      8.52765      1.68358        -0.036178      0.241066      0.177780
      3.86693     10.46111      9.88659        -0.011825      0.004280     -0.030432
      3.86693     12.39458      8.51942        -0.015557     -0.003400      0.030750
      5.80039     10.46111     11.25376        -0.010604      0.005326      0.033681
      5.80039     12.39458      7.15225        -0.011983     -0.005427     -0.028782
      3.81928     18.08349      9.89272         0.098715      0.464152     -0.052676
      3.81200      4.76377      8.51569         0.089971     -0.342759      0.104064
      5.75203     18.08371     11.23804         0.123259      0.489463      0.126855
      5.74377      4.76937      7.17526         0.156826     -0.498048     -0.174826
      3.81864      6.66294      9.92441         0.023662     -0.194004     -0.422314
      3.82765     16.19925      8.48094         0.023998      0.054780      0.475618
      5.75190      6.66406     11.21801         0.049906     -0.221007      0.397645
      5.75736     16.19312      7.18956         0.020932      0.197781     -0.458011
      3.86693     14.32804      9.88659        -0.020911     -0.212518      0.152500
      3.86693      8.52765      8.51942        -0.036071      0.246786     -0.165304
      5.80039     14.32804     11.25376        -0.039719     -0.267823     -0.178105
      5.80039      8.52765      7.15225        -0.034031      0.230474      0.154854
      3.86693     10.46111     15.35526        -0.015246      0.003539     -0.024188
      3.86693     12.39458     13.98809        -0.012025     -0.000743      0.030887
      5.80039     10.46111      0.31642        -0.013851      0.011236      0.019357
      5.80039     12.39458     12.62092        -0.012732     -0.008997     -0.021866
      3.81791     18.07784     15.36410         0.097446      0.362446     -0.067984
      3.81649      4.76871     13.98101         0.106953     -0.298904      0.012590
      5.75208     18.07880      0.29777         0.122300      0.449304      0.176042
      5.74727      4.76942     12.63490         0.109094     -0.418611     -0.128688
      3.82942      6.65975     15.39415        -0.015188     -0.123527     -0.489708
      3.82347     16.19098     13.94845         0.001814      0.146044      0.427700
      5.75371      6.65611      0.28708         0.078110     -0.195594      0.400724
      5.75458     16.19188     12.65696         0.055340      0.200482     -0.427092
      3.86693     14.32804     15.35526        -0.030848     -0.271582      0.168293
      3.86693      8.52765     13.98809        -0.011521      0.234060     -0.158840
      5.80039     14.32804      0.31642        -0.046089     -0.256685     -0.193842
      5.80039      8.52765     12.62092        -0.039048      0.268216      0.186767
      7.31670     24.95499      8.62899        -0.994775      0.088645      0.021027
      0.11520      3.26433      3.83690         0.553295      0.651209     -0.299111
      2.04358      3.30875      0.87467        -0.698627     -0.346926     -0.265013
      0.11955      3.29178      9.34222        -0.767160     -0.130146      0.125626
      2.03986      3.30325      6.31963        -0.641108     -0.153578     -0.112074
      0.11446      3.29350     14.80007        -1.041369     -0.405199      0.318907
      2.04501      3.28128     11.81783        -0.762341     -0.163689     -0.228087
      3.96862      3.29216      3.85699        -1.102525     -0.353752      0.398382
      5.88099      3.25278      0.92483        -0.662959     -0.055909     -0.296001
      3.98019      3.27930      9.32942        -1.274654     -0.425841      0.460525
      5.91155      3.27401      6.37898        -0.855269     -0.140690     -0.291200
      3.98765      3.28622     14.78998        -1.348436     -0.552195      0.555907
      5.90900      3.27715     11.83347        -0.824072     -0.200401     -0.298093
      0.11100     19.56083      3.62859        -0.559390      0.064906     -0.069224
      2.05926     19.54442      6.59248        -0.484720      0.085342      0.136678
      0.11777     19.54488      9.04704        -0.820901      0.247476     -0.126522
      2.05010     19.56476     12.06850        -0.709565      0.093015      0.136177
      0.11073     19.55297     14.54372        -1.065082      0.392636     -0.348889
      2.04054     19.56140      1.12347        -0.753822      0.154232      0.176174
      3.96912     19.54804      3.60929        -1.150598      0.443180     -0.452133
      5.88748     19.59403      6.52104        -1.071025      0.158912      0.516136
      3.98212     19.57529      9.08649        -1.301867      0.391162     -0.572384
      5.90914     19.58369     12.03859        -0.893006      0.125458      0.299420
      3.98133     19.56127     14.55153        -1.370108      0.517779     -0.540753
      5.92084     19.57261      1.09795        -0.911566      0.172144      0.283469
      7.02069      2.81879      4.03949        -0.585932     -0.188452      0.223570
      1.20211      2.84964      0.59775         0.754809      0.675804      0.205134
      7.00443      2.85455      9.62226         0.681374      0.514445     -0.140175
      1.20147      2.85711      6.02958         0.561538      0.524232      0.138165
      6.99485      2.86314     15.10437         0.948108      0.631200     -0.256991
      1.20275      2.86902     11.47975         0.691796      0.542304      0.202982
      3.10786      2.89510      4.19525         1.033419      0.639406     -0.292834
      5.04177      2.89087      0.53213         0.623646      0.431019      0.217011
      3.12164      2.87168      9.67596         1.185343      0.729741     -0.381159
      5.07893      2.88486      5.98726         0.765531      0.539262      0.278733
      3.12632      2.87947     15.13791         1.254194      0.754211     -0.405948
      5.07026      2.87430     11.47170         0.745780      0.549757      0.246994
      6.99763     20.01286      3.38381         0.556227     -0.479389      0.099672
      1.23954     20.00398      6.91004         0.490955     -0.593859     -0.192359
      7.00819     20.01012      8.79009         0.754351     -0.599911      0.161723
      1.20902     19.99692     12.37717         0.633992     -0.539081     -0.170703
      6.99076     19.97404     14.22130         1.000198     -0.669194      0.294497
      1.19351     19.98463      1.43141         0.665452     -0.525803     -0.169062
      3.11148     19.95537      3.26701         1.112785     -0.723687      0.360203
      5.04339     19.93203      6.95231         0.985349     -0.528917     -0.423053
      3.12547     19.95605      8.69872         1.238832     -0.719104      0.467970
      5.06208     19.96443     12.41064         0.813696     -0.532277     -0.276073
      3.11688     19.96095     14.20033         1.291858     -0.758974      0.415231
      5.07898     19.96866      1.46475         0.814400     -0.552009     -0.268153
      6.37999     27.03574     10.53418        -0.024742      0.556249     -0.382899
      5.62243     26.03639     11.76196        -0.260085      0.012918      0.075240
      7.36667     26.29159     11.78902         0.204046     -0.119410      0.050249
      7.15952     23.40256     11.68392         0.301078      0.045689      0.122352
      5.47473     23.91254     11.69112        -0.387862      0.037288      0.186253
      6.07375     22.89510     10.39668        -0.116879     -0.543079     -0.462484
      6.12439     27.19096      7.08882        -0.058173     -0.665052     -0.315721
      6.70748     26.49745      5.54865        -0.325965     -0.284028      0.410720
      5.03145     26.24954      6.05174        -0.893796     -0.051023     -0.175428
      4.88633     24.13489      5.98687        -0.865144      0.179047     -0.178494
      6.51251     23.68819      5.46682        -0.174908      0.275015      0.293693
      5.83376     22.99057      6.96051         0.052759      0.725775     -0.306347
      0.43587     26.14758      8.60875         0.237809      0.410783     -0.041775
      0.29611     23.67458      8.52998         0.139209     -0.411158     -0.065413
      6.62573     24.95255     10.24797        -0.147417     -0.419573      0.695985
      6.38806     25.06408      7.12685        -0.066271     -0.247579      0.424705
      6.50426     26.13688     11.11976         0.198516     -0.578248     -0.431992
      6.32803     23.72073     11.04149         0.428453      0.969126     -0.722294
      6.03703     26.27606      6.43537         1.541469      1.768280      0.291285
      5.87843     23.94640      6.35983         1.228397     -1.785741      0.493489
 -----------------------------------------------------------------------------------
    total drift:                               -0.105646      0.205325      0.061059


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -898.3061684387 eV

  energy  without entropy=     -898.3334932658  energy(sigma->0) =     -898.31527671
 
 d Force = 0.1698232E+00[-0.332E+00, 0.672E+00]  d Energy = 0.2165388E+00-0.467E-01
 d Force = 0.6592884E+02[ 0.785E+02, 0.533E+02]  d Ewald  = 0.6647011E+02-0.541E+00


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.5587437E-01  (-0.2720273E+01)
 number of electron     595.9999847 magnetization 
 augmentation part       -4.8849557 magnetization 

  free energy =  -0.898250288200E+03  energy without entropy=  -0.898278801559E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.8753667E-01  (-0.9096276E-01)
 number of electron     595.9999847 magnetization 
 augmentation part       -4.8575964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1030
  1.1030

  free energy =  -0.898337824866E+03  energy without entropy=  -0.898366120333E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.5441644E-02  (-0.2685634E-02)
 number of electron     595.9999848 magnetization 
 augmentation part       -4.8814452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4198
  1.0198  1.8199

  free energy =  -0.898343266510E+03  energy without entropy=  -0.898372304839E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.2891359E-02  (-0.7912256E-03)
 number of electron     595.9999848 magnetization 
 augmentation part       -4.8784273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3870
  2.2866  0.9372  0.9372

  free energy =  -0.898346157869E+03  energy without entropy=  -0.898374560485E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.4647961E-03  (-0.2569328E-03)
 number of electron     595.9999847 magnetization 
 augmentation part       -4.8704081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2798
  2.4781  0.9230  0.9230  0.7952

  free energy =  -0.898346622666E+03  energy without entropy=  -0.898376220075E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1918420E-04  (-0.8184623E-04)
 number of electron     595.9999847 magnetization 
 augmentation part       -4.8729205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1947
  2.5333  1.0164  1.0164  0.8794  0.5279

  free energy =  -0.898346603481E+03  energy without entropy=  -0.898375238629E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.9246120E-05  (-0.3390093E-04)
 number of electron     595.9999847 magnetization 
 augmentation part       -4.8758936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2447
  2.5862  1.2275  1.2275  0.9581  0.9581  0.5105

  free energy =  -0.898346612727E+03  energy without entropy=  -0.898375660986E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4532646E-04  (-0.8673115E-05)
 number of electron     595.9999847 magnetization 
 augmentation part       -4.8753247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2762
  2.6517  1.7896  0.9176  0.9176  1.2072  0.9412  0.5088

  free energy =  -0.898346658054E+03  energy without entropy=  -0.898375681511E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.4267174E-04  (-0.2474206E-05)
 number of electron     595.9999847 magnetization 
 augmentation part       -4.8751952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2898
  2.7381  2.1811  0.9481  0.9481  1.0032  1.0032  0.9865  0.5102

  free energy =  -0.898346700726E+03  energy without entropy=  -0.898375702304E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.3199325E-04  (-0.7349699E-06)
 number of electron     595.9999847 magnetization 
 augmentation part       -4.8751511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3388
  2.7469  2.2320  1.3895  1.3895  0.9420  0.9420  0.9487  0.9487  0.5103

  free energy =  -0.898346732719E+03  energy without entropy=  -0.898375756168E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.3891025E-04  (-0.1040218E-05)
 number of electron     595.9999847 magnetization 
 augmentation part       -4.8750721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3662
  2.8915  2.4470  1.9504  0.9465  0.9465  1.1207  1.0015  1.0015  0.8461  0.5107

  free energy =  -0.898346771629E+03  energy without entropy=  -0.898375782978E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1839938E-04  (-0.2453160E-06)
 number of electron     595.9999847 magnetization 
 augmentation part       -4.8750136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4341
  3.3532  2.5405  1.6671  1.3922  1.3922  0.9544  0.9544  0.5106  1.1227  0.9438
  0.9438

  free energy =  -0.898346790029E+03  energy without entropy=  -0.898375804161E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.1541575E-04  (-0.3648159E-06)
 number of electron     595.9999847 magnetization 
 augmentation part       -4.8750034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4789
  4.1817  2.6295  2.0293  1.1480  1.1480  0.9591  0.9591  0.5106  1.1544  1.1544
  0.9365  0.9365

  free energy =  -0.898346805444E+03  energy without entropy=  -0.898375823725E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.9302777E-05  (-0.2183690E-06)
 number of electron     595.9999847 magnetization 
 augmentation part       -4.8750034 magnetization 

  free energy =  -0.898346814747E+03  energy without entropy=  -0.898375832500E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.3901       2 -87.3899       3 -87.3838       4 -87.3869       5 -87.5665
       6 -87.5891       7 -87.5675       8 -87.5719       9 -87.3062      10 -87.2902
      11 -87.2920      12 -87.2890      13 -87.3802      14 -87.3866      15 -87.3803
      16 -87.3841      17 -87.3838      18 -87.3863      19 -87.3883      20 -87.3835
      21 -87.5921      22 -87.5812      23 -87.5921      24 -87.5792      25 -87.2940
      26 -87.3042      27 -87.2946      28 -87.2956      29 -87.3798      30 -87.3747
      31 -87.3809      32 -87.3724      33 -87.3871      34 -87.3860      35 -87.3853
      36 -87.3878      37 -87.5658      38 -87.5683      39 -87.5742      40 -87.5806
      41 -87.3005      42 -87.2950      43 -87.2986      44 -87.3001      45 -87.3809
      46 -87.3796      47 -87.3751      48 -87.3812      49 -87.3881      50 -87.3889
      51 -87.3890      52 -87.3909      53 -87.5432      54 -87.5601      55 -87.5541
      56 -87.5821      57 -87.2899      58 -87.2778      59 -87.2983      60 -87.2918
      61 -87.3839      62 -87.3878      63 -87.3899      64 -87.3914      65 -87.3874
      66 -87.3891      67 -87.3842      68 -87.3905      69 -87.5830      70 -87.5714
      71 -87.5966      72 -87.5639      73 -87.2926      74 -87.3020      75 -87.2965
      76 -87.3070      77 -87.3822      78 -87.3786      79 -87.3803      80 -87.3790
      81 -87.3875      82 -87.3846      83 -87.3923      84 -87.3859      85 -87.5621
      86 -87.5703      87 -87.5600      88 -87.5665      89 -87.2981      90 -87.2958
      91 -87.3126      92 -87.3081      93 -87.3768      94 -87.3797      95 -87.3790
      96 -87.3755      97 -86.8989      98 -74.4859      99 -74.4586     100 -74.4782
     101 -74.4601     102 -74.4792     103 -74.4739     104 -74.4767     105 -74.4650
     106 -74.4874     107 -74.4119     108 -74.5056     109 -74.4553     110 -74.4455
     111 -74.4430     112 -74.4778     113 -74.4800     114 -74.4726     115 -74.4686
     116 -74.4591     117 -74.4319     118 -74.4959     119 -74.4815     120 -74.4891
     121 -74.4318     122 -38.6761     123 -38.5069     124 -38.4163     125 -38.4122
     126 -38.3213     127 -38.3673     128 -38.2641     129 -38.4113     130 -38.2208
     131 -38.3027     132 -38.2108     133 -38.3386     134 -38.4182     135 -38.3996
     136 -38.3989     137 -38.4175     138 -38.2879     139 -38.3739     140 -38.2209
     141 -38.2386     142 -38.1914     143 -38.3433     144 -38.1883     145 -38.3002
     146 -35.6216     147 -35.4346     148 -35.2206     149 -35.2772     150 -35.5002
     151 -35.6329     152 -35.2753     153 -34.9476     154 -35.5372     155 -35.5396
     156 -35.0097     157 -35.2856     158 -34.1068     159 -34.1315     160 -66.4589
     161 -66.5255     162 -52.5970     163 -52.5980     164 -52.6025     165 -52.6058
 
 
 
 E-fermi :   1.7522     XC(G=0):  -6.8299     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8079      2.00000
      2     -18.7633      2.00000
      3     -18.7426      2.00000
      4     -18.7192      2.00000
      5     -18.7022      2.00000
      6     -18.6917      2.00000
      7     -18.6502      2.00000
      8     -18.6275      2.00000
      9     -18.6070      2.00000
     10     -18.5974      2.00000
     11     -18.5949      2.00000
     12     -18.5883      2.00000
     13     -18.5854      2.00000
     14     -18.5791      2.00000
     15     -18.5787      2.00000
     16     -18.5721      2.00000
     17     -18.5641      2.00000
     18     -18.5568      2.00000
     19     -18.5501      2.00000
     20     -18.5401      2.00000
     21     -18.5314      2.00000
     22     -18.5201      2.00000
     23     -18.4816      2.00000
     24     -18.4593      2.00000
     25     -15.8990      2.00000
     26     -15.4988      2.00000
     27     -10.9292      2.00000
     28     -10.8424      2.00000
     29     -10.0782      2.00000
     30      -9.8107      2.00000
     31      -9.6097      2.00000
     32      -9.6094      2.00000
     33      -9.3678      2.00000
     34      -9.3655      2.00000
     35      -9.3639      2.00000
     36      -9.2256      2.00000
     37      -8.8419      2.00000
     38      -8.8399      2.00000
     39      -8.7558      2.00000
     40      -8.5874      2.00000
     41      -8.3738      2.00000
     42      -8.3664      2.00000
     43      -8.2263      2.00000
     44      -8.2211      2.00000
     45      -8.1804      2.00000
     46      -8.1757      2.00000
     47      -8.1107      2.00000
     48      -8.1094      2.00000
     49      -8.0057      2.00000
     50      -7.9424      2.00000
     51      -7.9371      2.00000
     52      -7.9340      2.00000
     53      -7.9316      2.00000
     54      -7.9227      2.00000
     55      -7.9202      2.00000
     56      -7.8702      2.00000
     57      -7.8680      2.00000
     58      -7.8359      2.00000
     59      -7.8306      2.00000
     60      -7.7956      2.00000
     61      -7.7917      2.00000
     62      -7.7900      2.00000
     63      -7.7813      2.00000
     64      -7.5428      2.00000
     65      -7.5311      2.00000
     66      -7.4729      2.00000
     67      -7.4680      2.00000
     68      -7.4605      2.00000
     69      -7.4492      2.00000
     70      -7.3615      2.00000
     71      -7.1647      2.00000
     72      -7.1509      2.00000
     73      -7.1169      2.00000
     74      -7.1132      2.00000
     75      -7.1037      2.00000
     76      -7.0946      2.00000
     77      -6.8022      2.00000
     78      -6.7669      2.00000
     79      -6.7544      2.00000
     80      -6.7424      2.00000
     81      -6.7345      2.00000
     82      -6.7149      2.00000
     83      -6.6722      2.00000
     84      -6.5974      2.00000
     85      -6.5873      2.00000
     86      -6.5432      2.00000
     87      -6.5287      2.00000
     88      -6.5258      2.00000
     89      -6.5192      2.00000
     90      -6.5181      2.00000
     91      -6.1892      2.00000
     92      -5.9155      2.00000
     93      -5.7774      2.00000
     94      -5.7733      2.00000
     95      -5.7503      2.00000
     96      -5.7472      2.00000
     97      -5.7467      2.00000
     98      -5.7430      2.00000
     99      -5.6759      2.00000
    100      -5.6629      2.00000
    101      -5.5512      2.00000
    102      -5.5357      2.00000
    103      -5.4909      2.00000
    104      -5.1933      2.00000
    105      -5.1068      2.00000
    106      -5.1043      2.00000
    107      -5.1029      2.00000
    108      -5.0999      2.00000
    109      -5.0717      2.00000
    110      -5.0641      2.00000
    111      -4.9539      2.00000
    112      -4.9414      2.00000
    113      -4.9010      2.00000
    114      -4.9008      2.00000
    115      -4.8993      2.00000
    116      -4.8992      2.00000
    117      -4.7129      2.00000
    118      -4.7085      2.00000
    119      -4.7058      2.00000
    120      -4.6909      2.00000
    121      -4.5616      2.00000
    122      -4.5538      2.00000
    123      -4.5403      2.00000
    124      -4.5372      2.00000
    125      -4.5018      2.00000
    126      -4.4996      2.00000
    127      -4.4880      2.00000
    128      -4.4830      2.00000
    129      -4.4602      2.00000
    130      -4.4384      2.00000
    131      -4.4322      2.00000
    132      -4.3912      2.00000
    133      -4.3898      2.00000
    134      -4.3645      2.00000
    135      -4.3015      2.00000
    136      -4.1013      2.00000
    137      -4.0816      2.00000
    138      -3.9158      2.00000
    139      -3.9082      2.00000
    140      -3.8617      2.00000
    141      -3.8582      2.00000
    142      -3.8552      2.00000
    143      -3.8526      2.00000
    144      -3.7212      2.00000
    145      -3.7098      2.00000
    146      -3.3711      2.00000
    147      -3.3671      2.00000
    148      -3.3134      2.00000
    149      -3.2724      2.00000
    150      -3.2637      2.00000
    151      -2.9899      2.00000
    152      -2.9793      2.00000
    153      -2.9602      2.00000
    154      -2.9152      2.00000
    155      -2.9097      2.00000
    156      -2.9006      2.00000
    157      -2.8862      2.00000
    158      -2.8646      2.00000
    159      -2.8612      2.00000
    160      -2.8448      2.00000
    161      -2.8424      2.00000
    162      -2.8403      2.00000
    163      -2.8317      2.00000
    164      -2.8182      2.00000
    165      -2.7677      2.00000
    166      -2.5465      2.00000
    167      -2.5418      2.00000
    168      -2.5346      2.00000
    169      -2.5007      2.00000
    170      -2.4953      2.00000
    171      -2.4844      2.00000
    172      -2.4306      2.00000
    173      -2.4281      2.00000
    174      -2.4233      2.00000
    175      -2.4151      2.00000
    176      -2.4065      2.00000
    177      -2.4053      2.00000
    178      -2.3957      2.00000
    179      -2.3844      2.00000
    180      -2.3792      2.00000
    181      -2.2489      2.00000
    182      -2.1779      2.00000
    183      -2.1734      2.00000
    184      -2.1646      2.00000
    185      -2.1478      2.00000
    186      -2.1390      2.00000
    187      -2.1264      2.00000
    188      -2.0952      2.00000
    189      -2.0834      2.00000
    190      -2.0790      2.00000
    191      -2.0725      2.00000
    192      -2.0609      2.00000
    193      -2.0562      2.00000
    194      -2.0489      2.00000
    195      -2.0252      2.00000
    196      -1.9468      2.00000
    197      -1.9281      2.00000
    198      -1.9164      2.00000
    199      -1.9088      2.00000
    200      -1.9021      2.00000
    201      -1.8983      2.00000
    202      -1.8969      2.00000
    203      -1.6673      2.00000
    204      -1.6662      2.00000
    205      -1.6656      2.00000
    206      -1.6611      2.00000
    207      -1.6597      2.00000
    208      -1.6577      2.00000
    209      -1.5902      2.00000
    210      -1.5810      2.00000
    211      -1.5784      2.00000
    212      -1.5748      2.00000
    213      -1.5635      2.00000
    214      -1.5585      2.00000
    215      -1.5499      2.00000
    216      -1.4141      2.00000
    217      -1.3758      2.00000
    218      -1.3673      2.00000
    219      -1.3527      2.00000
    220      -1.2903      2.00000
    221      -1.2894      2.00000
    222      -1.1329      2.00000
    223      -1.0642      2.00000
    224      -1.0581      2.00000
    225      -1.0549      2.00000
    226      -1.0155      2.00000
    227      -1.0009      2.00000
    228      -1.0001      2.00000
    229      -0.8926      2.00000
    230      -0.8914      2.00000
    231      -0.8887      2.00000
    232      -0.8853      2.00000
    233      -0.8432      2.00000
    234      -0.8179      2.00000
    235      -0.8170      2.00000
    236      -0.7180      2.00000
    237      -0.7132      2.00000
    238      -0.7061      2.00000
    239      -0.7034      2.00000
    240      -0.6668      2.00000
    241      -0.6641      2.00000
    242      -0.6602      2.00000
    243      -0.6517      2.00000
    244      -0.6290      2.00000
    245      -0.6249      2.00000
    246      -0.4742      2.00000
    247      -0.4660      2.00000
    248      -0.3979      2.00000
    249      -0.3266      2.00000
    250      -0.2014      2.00000
    251      -0.1997      2.00000
    252      -0.1971      2.00000
    253      -0.1963      2.00000
    254      -0.1422      2.00000
    255      -0.1363      2.00000
    256      -0.1151      2.00000
    257      -0.1022      2.00000
    258      -0.0980      2.00000
    259      -0.0649      2.00000
    260      -0.0615      2.00000
    261      -0.0463      2.00000
    262      -0.0351      2.00000
    263       0.0258      2.00000
    264       0.0397      2.00000
    265       0.0446      2.00000
    266       0.0542      2.00000
    267       0.2688      2.00000
    268       0.2756      2.00000
    269       0.3157      2.00000
    270       0.3869      2.00000
    271       0.3904      2.00000
    272       0.3954      2.00000
    273       0.4005      2.00000
    274       0.4016      2.00000
    275       0.4092      2.00000
    276       0.4753      2.00000
    277       0.4774      2.00000
    278       0.5575      2.00000
    279       0.5777      2.00000
    280       0.5782      2.00000
    281       0.5935      2.00000
    282       0.5965      2.00000
    283       0.8632      2.00000
    284       0.8684      2.00000
    285       0.8922      2.00000
    286       0.9430      2.00000
    287       0.9446      2.00000
    288       0.9461      2.00000
    289       0.9512      2.00000
    290       0.9594      2.00000
    291       0.9624      2.00000
    292       0.9828      2.00000
    293       1.2822      2.00441
    294       1.2907      2.00524
    295       1.3042      2.00683
    296       1.4799      2.06615
    297       1.5719      2.02335
    298       1.6254      1.86920
    299       2.4527     -0.00001
    300       2.6555     -0.00000
    301       2.6756     -0.00000
    302       2.6804     -0.00000
    303       2.6811     -0.00000
    304       2.6853     -0.00000
    305       2.8096     -0.00000
    306       2.8133     -0.00000
    307       2.9282     -0.00000
    308       3.0207     -0.00000
    309       3.0299     -0.00000
    310       3.1817     -0.00000
    311       3.3987     -0.00000
    312       3.4001     -0.00000
    313       3.4153     -0.00000
    314       3.4172     -0.00000
    315       3.4256     -0.00000
    316       3.5082     -0.00000
    317       3.5122     -0.00000
    318       3.5763     -0.00000
    319       3.5774     -0.00000
    320       3.6246     -0.00000
    321       3.6261     -0.00000
    322       3.6392     -0.00000
    323       3.6406     -0.00000
    324       3.6472     -0.00000
    325       3.6488     -0.00000
    326       3.7059     -0.00000
    327       3.7121     -0.00000
    328       3.7415     -0.00000
    329       3.7690     -0.00000
    330       3.7703     -0.00000
    331       3.7712     -0.00000
    332       3.7715     -0.00000
    333       3.8858     -0.00000
    334       3.8877     -0.00000
    335       3.9655     -0.00000
    336       3.9682     -0.00000
    337       3.9800     -0.00000
    338       3.9840     -0.00000
    339       3.9944     -0.00000
    340       3.9983     -0.00000
    341       3.9995     -0.00000
    342       4.0047     -0.00000
    343       4.0468     -0.00000
    344       4.2425     -0.00000
    345       4.3202     -0.00000
    346       4.3206     -0.00000
    347       4.3260     -0.00000
    348       4.3444     -0.00000
    349       4.3468     -0.00000
    350       4.3487     -0.00000
    351       4.3548     -0.00000
    352       4.3562     -0.00000
    353       4.4745     -0.00000
    354       4.4777     -0.00000
    355       4.5679     -0.00000
    356       4.5975     -0.00000
    357       4.6430     -0.00000
    358       4.6471     -0.00000
    359       4.6504     -0.00000
    360       4.6535     -0.00000
    361       4.6907     -0.00000
    362       4.7179     -0.00000
    363       4.8577     -0.00000
    364       4.8601     -0.00000
    365       4.8790     -0.00000
    366       4.8850     -0.00000
    367       4.9115     -0.00000
    368       4.9157     -0.00000
    369       5.0610     -0.00000
    370       5.0658     -0.00000
    371       5.1268     -0.00000
    372       5.1311     -0.00000
    373       5.1316     -0.00000
    374       5.2513     -0.00000
    375       5.2646     -0.00000
    376       5.2739     -0.00000
    377       5.2744     -0.00000
    378       5.2822     -0.00000
    379       5.3365     -0.00000
    380       5.3383     -0.00000
    381       5.3426     -0.00000
    382       5.3454     -0.00000
    383       5.3462     -0.00000
    384       5.4109     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7810      2.00000
      2     -18.7174      2.00000
      3     -18.7132      2.00000
      4     -18.7047      2.00000
      5     -18.6930      2.00000
      6     -18.6868      2.00000
      7     -18.6711      2.00000
      8     -18.6648      2.00000
      9     -18.6604      2.00000
     10     -18.6587      2.00000
     11     -18.6463      2.00000
     12     -18.6325      2.00000
     13     -18.5905      2.00000
     14     -18.5707      2.00000
     15     -18.5612      2.00000
     16     -18.5471      2.00000
     17     -18.5402      2.00000
     18     -18.5372      2.00000
     19     -18.5281      2.00000
     20     -18.5272      2.00000
     21     -18.5166      2.00000
     22     -18.5018      2.00000
     23     -18.4891      2.00000
     24     -18.4700      2.00000
     25     -15.8989      2.00000
     26     -15.4987      2.00000
     27     -10.9291      2.00000
     28     -10.8423      2.00000
     29      -9.5541      2.00000
     30      -9.5498      2.00000
     31      -9.3678      2.00000
     32      -9.2991      2.00000
     33      -9.2894      2.00000
     34      -9.1127      2.00000
     35      -9.1127      2.00000
     36      -9.1086      2.00000
     37      -9.1073      2.00000
     38      -8.8848      2.00000
     39      -8.8828      2.00000
     40      -8.8740      2.00000
     41      -8.8720      2.00000
     42      -8.7558      2.00000
     43      -8.7408      2.00000
     44      -8.7292      2.00000
     45      -8.4011      2.00000
     46      -8.3983      2.00000
     47      -8.3887      2.00000
     48      -8.3836      2.00000
     49      -8.1622      2.00000
     50      -8.1473      2.00000
     51      -8.0284      2.00000
     52      -8.0188      2.00000
     53      -8.0073      2.00000
     54      -8.0030      2.00000
     55      -7.8341      2.00000
     56      -7.8308      2.00000
     57      -7.8238      2.00000
     58      -7.8196      2.00000
     59      -7.8177      2.00000
     60      -7.8168      2.00000
     61      -7.8131      2.00000
     62      -7.8044      2.00000
     63      -7.6143      2.00000
     64      -7.6040      2.00000
     65      -7.4428      2.00000
     66      -7.4419      2.00000
     67      -7.4360      2.00000
     68      -7.4331      2.00000
     69      -7.4212      2.00000
     70      -7.4152      2.00000
     71      -7.4129      2.00000
     72      -7.4035      2.00000
     73      -7.0045      2.00000
     74      -6.9881      2.00000
     75      -6.9527      2.00000
     76      -6.9333      2.00000
     77      -6.9319      2.00000
     78      -6.9138      2.00000
     79      -6.8726      2.00000
     80      -6.8490      2.00000
     81      -6.8338      2.00000
     82      -6.8193      2.00000
     83      -6.8147      2.00000
     84      -6.7957      2.00000
     85      -6.7830      2.00000
     86      -6.7698      2.00000
     87      -6.5426      2.00000
     88      -6.3225      2.00000
     89      -6.3138      2.00000
     90      -6.1884      2.00000
     91      -6.1776      2.00000
     92      -5.9057      2.00000
     93      -5.8937      2.00000
     94      -5.6435      2.00000
     95      -5.6315      2.00000
     96      -5.6300      2.00000
     97      -5.6268      2.00000
     98      -5.6231      2.00000
     99      -5.6105      2.00000
    100      -5.5035      2.00000
    101      -5.4897      2.00000
    102      -5.4777      2.00000
    103      -5.4632      2.00000
    104      -5.1934      2.00000
    105      -5.1469      2.00000
    106      -5.1420      2.00000
    107      -4.9580      2.00000
    108      -4.9485      2.00000
    109      -4.9332      2.00000
    110      -4.9283      2.00000
    111      -4.7166      2.00000
    112      -4.7111      2.00000
    113      -4.7049      2.00000
    114      -4.7017      2.00000
    115      -4.6911      2.00000
    116      -4.4991      2.00000
    117      -4.4924      2.00000
    118      -4.4819      2.00000
    119      -4.4769      2.00000
    120      -4.4625      2.00000
    121      -4.3911      2.00000
    122      -4.3427      2.00000
    123      -4.3399      2.00000
    124      -4.3315      2.00000
    125      -4.3301      2.00000
    126      -4.3023      2.00000
    127      -4.3016      2.00000
    128      -4.2844      2.00000
    129      -4.1610      2.00000
    130      -4.1522      2.00000
    131      -4.1512      2.00000
    132      -4.1476      2.00000
    133      -3.9380      2.00000
    134      -3.9235      2.00000
    135      -3.9053      2.00000
    136      -3.8975      2.00000
    137      -3.8519      2.00000
    138      -3.7146      2.00000
    139      -3.6992      2.00000
    140      -3.5911      2.00000
    141      -3.5802      2.00000
    142      -3.5712      2.00000
    143      -3.5670      2.00000
    144      -3.2470      2.00000
    145      -3.2411      2.00000
    146      -3.2377      2.00000
    147      -3.2341      2.00000
    148      -3.2317      2.00000
    149      -3.2292      2.00000
    150      -2.9800      2.00000
    151      -2.8802      2.00000
    152      -2.8779      2.00000
    153      -2.8723      2.00000
    154      -2.8637      2.00000
    155      -2.7902      2.00000
    156      -2.7685      2.00000
    157      -2.7589      2.00000
    158      -2.7473      2.00000
    159      -2.7262      2.00000
    160      -2.7256      2.00000
    161      -2.7230      2.00000
    162      -2.7205      2.00000
    163      -2.7178      2.00000
    164      -2.7147      2.00000
    165      -2.7115      2.00000
    166      -2.7018      2.00000
    167      -2.6925      2.00000
    168      -2.5938      2.00000
    169      -2.5740      2.00000
    170      -2.5579      2.00000
    171      -2.5304      2.00000
    172      -2.5246      2.00000
    173      -2.5153      2.00000
    174      -2.4997      2.00000
    175      -2.4987      2.00000
    176      -2.4864      2.00000
    177      -2.4765      2.00000
    178      -2.4617      2.00000
    179      -2.4582      2.00000
    180      -2.4443      2.00000
    181      -2.4335      2.00000
    182      -2.4178      2.00000
    183      -2.4156      2.00000
    184      -2.3976      2.00000
    185      -2.2516      2.00000
    186      -2.2200      2.00000
    187      -2.2121      2.00000
    188      -2.1765      2.00000
    189      -2.0559      2.00000
    190      -2.0555      2.00000
    191      -2.0490      2.00000
    192      -2.0456      2.00000
    193      -1.9071      2.00000
    194      -1.9053      2.00000
    195      -1.9011      2.00000
    196      -1.8952      2.00000
    197      -1.8865      2.00000
    198      -1.8761      2.00000
    199      -1.8755      2.00000
    200      -1.8576      2.00000
    201      -1.8532      2.00000
    202      -1.8044      2.00000
    203      -1.8009      2.00000
    204      -1.7969      2.00000
    205      -1.7935      2.00000
    206      -1.7896      2.00000
    207      -1.7869      2.00000
    208      -1.7760      2.00000
    209      -1.7476      2.00000
    210      -1.6946      2.00000
    211      -1.6732      2.00000
    212      -1.6714      2.00000
    213      -1.6685      2.00000
    214      -1.6240      2.00000
    215      -1.6055      2.00000
    216      -1.5718      2.00000
    217      -1.5673      2.00000
    218      -1.5572      2.00000
    219      -1.5493      2.00000
    220      -1.5445      2.00000
    221      -1.5272      2.00000
    222      -1.5195      2.00000
    223      -1.4506      2.00000
    224      -1.4396      2.00000
    225      -1.4329      2.00000
    226      -1.4275      2.00000
    227      -1.4240      2.00000
    228      -1.4174      2.00000
    229      -1.3649      2.00000
    230      -1.3402      2.00000
    231      -1.2488      2.00000
    232      -1.2450      2.00000
    233      -1.2420      2.00000
    234      -1.2389      2.00000
    235      -1.0867      2.00000
    236      -1.0848      2.00000
    237      -0.9945      2.00000
    238      -0.9865      2.00000
    239      -0.9456      2.00000
    240      -0.9419      2.00000
    241      -0.9235      2.00000
    242      -0.9230      2.00000
    243      -0.7932      2.00000
    244      -0.7846      2.00000
    245      -0.7776      2.00000
    246      -0.7731      2.00000
    247      -0.7668      2.00000
    248      -0.7607      2.00000
    249      -0.7483      2.00000
    250      -0.7420      2.00000
    251      -0.7168      2.00000
    252      -0.7014      2.00000
    253      -0.3864      2.00000
    254      -0.3841      2.00000
    255      -0.3825      2.00000
    256      -0.3811      2.00000
    257      -0.3066      2.00000
    258      -0.3053      2.00000
    259      -0.3032      2.00000
    260      -0.3021      2.00000
    261      -0.3009      2.00000
    262      -0.2710      2.00000
    263      -0.1954      2.00000
    264      -0.1924      2.00000
    265      -0.1917      2.00000
    266      -0.1880      2.00000
    267      -0.0870      2.00000
    268      -0.0856      2.00000
    269       0.0135      2.00000
    270       0.0175      2.00000
    271       0.0319      2.00000
    272       0.0339      2.00000
    273       0.1704      2.00000
    274       0.1790      2.00000
    275       0.1946      2.00000
    276       0.2217      2.00000
    277       0.2316      2.00000
    278       0.2388      2.00000
    279       0.3133      2.00000
    280       0.3194      2.00000
    281       0.3318      2.00000
    282       0.3348      2.00000
    283       0.5174      2.00000
    284       0.5280      2.00000
    285       0.5360      2.00000
    286       0.5371      2.00000
    287       0.8263      2.00000
    288       0.8282      2.00000
    289       0.8304      2.00000
    290       0.8329      2.00000
    291       0.8567      2.00000
    292       0.8603      2.00000
    293       0.8673      2.00000
    294       0.8696      2.00000
    295       0.9374      2.00000
    296       0.9406      2.00000
    297       1.2885      2.00502
    298       1.5739      2.01981
    299       2.7897     -0.00000
    300       2.7999     -0.00000
    301       3.0216     -0.00000
    302       3.0237     -0.00000
    303       3.3998     -0.00000
    304       3.4130     -0.00000
    305       3.5068     -0.00000
    306       3.5175     -0.00000
    307       3.5485     -0.00000
    308       3.5500     -0.00000
    309       3.5515     -0.00000
    310       3.5559     -0.00000
    311       3.6361     -0.00000
    312       3.6395     -0.00000
    313       3.6412     -0.00000
    314       3.6426     -0.00000
    315       3.9504     -0.00000
    316       3.9546     -0.00000
    317       3.9575     -0.00000
    318       3.9619     -0.00000
    319       3.9658     -0.00000
    320       3.9694     -0.00000
    321       3.9789     -0.00000
    322       3.9816     -0.00000
    323       3.9863     -0.00000
    324       3.9909     -0.00000
    325       4.1450     -0.00000
    326       4.1498     -0.00000
    327       4.1539     -0.00000
    328       4.1573     -0.00000
    329       4.3163     -0.00000
    330       4.3193     -0.00000
    331       4.3241     -0.00000
    332       4.3282     -0.00000
    333       4.3999     -0.00000
    334       4.4043     -0.00000
    335       4.4872     -0.00000
    336       4.4907     -0.00000
    337       4.6547     -0.00000
    338       4.6594     -0.00000
    339       4.6605     -0.00000
    340       4.6737     -0.00000
    341       4.7636     -0.00000
    342       4.7683     -0.00000
    343       4.7700     -0.00000
    344       4.7728     -0.00000
    345       4.8015     -0.00000
    346       4.8048     -0.00000
    347       4.8083     -0.00000
    348       4.8107     -0.00000
    349       4.8871     -0.00000
    350       4.8973     -0.00000
    351       5.0609     -0.00000
    352       5.0616     -0.00000
    353       5.0623     -0.00000
    354       5.0691     -0.00000
    355       5.0719     -0.00000
    356       5.0753     -0.00000
    357       5.0786     -0.00000
    358       5.0820     -0.00000
    359       5.2436     -0.00000
    360       5.2521     -0.00000
    361       5.2837     -0.00000
    362       5.2860     -0.00000
    363       5.2876     -0.00000
    364       5.2899     -0.00000
    365       5.3234     -0.00000
    366       5.3300     -0.00000
    367       5.3353     -0.00000
    368       5.3391     -0.00000
    369       5.3861     -0.00000
    370       5.3933     -0.00000
    371       5.4041     -0.00000
    372       5.4048     -0.00000
    373       5.5227     -0.00000
    374       5.5577     -0.00000
    375       5.5629     -0.00000
    376       5.5712     -0.00000
    377       5.5790     -0.00000
    378       5.5887     -0.00000
    379       5.5918     -0.00000
    380       5.6059     -0.00000
    381       5.6082     -0.00000
    382       5.6091     -0.00000
    383       5.6173     -0.00000
    384       5.7043     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.901  26.373  -0.000   0.001  -0.000  -0.000   0.001  -0.000
 26.373  36.804  -0.000   0.001  -0.000  -0.001   0.001  -0.000
 -0.000  -0.000   4.251   0.000  -0.000   7.925   0.000  -0.000
  0.001   0.001   0.000   4.251  -0.000   0.000   7.925  -0.000
 -0.000  -0.000  -0.000  -0.000   4.251  -0.000  -0.000   7.925
 -0.000  -0.001   7.925   0.000  -0.000  14.785   0.000  -0.000
  0.001   0.001   0.000   7.925  -0.000   0.000  14.785  -0.000
 -0.000  -0.000  -0.000  -0.000   7.925  -0.000  -0.000  14.784
 total augmentation occupancy for first ion, spin component:           1
  5.526  -2.061  -0.000   0.001  -0.000  -0.001   0.001  -0.000
 -2.061   0.881   0.002  -0.006   0.001  -0.000   0.001  -0.000
 -0.000   0.002   2.902  -0.004  -0.000  -0.649   0.001  -0.000
  0.001  -0.006  -0.004   2.895   0.001   0.001  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.934  -0.000  -0.000  -0.654
 -0.001  -0.000  -0.649   0.001  -0.000   0.153  -0.000   0.000
  0.001   0.001   0.001  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23168.65762-32312.72165 22739.92292    64.97749   -27.36480   112.73910
  Hartree 30039.80930-24325.55921 29816.19399    39.35505   -29.77703    73.24954
  E(xc)   -2176.70364 -2174.88692 -2178.84421     0.09415     0.05072     0.13201
  Local  -60564.27764 49294.13644-60158.80382   -99.74549    60.46472  -181.01985
  n-local  2997.26970  3006.15505  2980.22335     0.68626    -0.24912     0.67798
  augment  -405.21106  -398.07816  -381.54343    -0.21767    -0.18710    -0.14504
  Kinetic  6674.49477  6635.58193  6908.28348    -4.40617    -2.51993    -5.32206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -3.6099446    -13.0215031    -12.2166939      0.7436266      0.4174578      0.3116788
  in kB       -1.6012500     -5.7759009     -5.4189147      0.3298477      0.1851703      0.1382502
  external PRESSURE =      -4.2653552 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.431E-01 0.274E+02 0.154E+01   -.272E-01 -.274E+02 -.172E+01   -.284E-01 -.480E-01 0.148E+00   0.960E-06 -.140E-04 -.504E-04
   0.294E-01 -.158E+02 0.169E+01   -.159E-01 0.157E+02 -.150E+01   -.261E-01 0.351E-01 -.156E+00   0.592E-07 -.564E-05 -.289E-04
   0.190E-01 0.273E+02 0.149E+01   -.511E-02 -.273E+02 -.126E+01   -.288E-01 -.362E-01 -.181E+00   0.102E-05 -.300E-04 -.467E-04
   -.249E-02 -.162E+02 0.853E+00   0.166E-01 0.162E+02 -.107E+01   -.278E-01 0.494E-01 0.171E+00   0.541E-06 -.193E-04 -.130E-04
   0.346E+01 -.133E+03 -.832E+01   -.379E+01 0.132E+03 0.106E+02   0.348E+00 0.120E+01 -.250E+01   -.796E-04 -.389E-03 0.236E-03
   0.502E+01 0.148E+03 0.280E+02   -.529E+01 -.147E+03 -.304E+02   0.277E+00 -.127E+01 0.265E+01   -.390E-05 0.124E-03 -.729E-04
   0.564E+01 -.128E+03 0.348E+02   -.596E+01 0.127E+03 -.371E+02   0.311E+00 0.150E+01 0.248E+01   0.497E-04 0.850E-04 0.244E-03
   0.431E+01 0.149E+03 -.191E+02   -.475E+01 -.148E+03 0.214E+02   0.387E+00 -.140E+01 -.241E+01   0.911E-04 -.605E-03 -.289E-03
   0.108E+01 0.123E+03 0.119E+01   -.102E+01 -.123E+03 -.225E+01   -.394E-01 -.576E-01 0.730E+00   0.454E-05 0.965E-04 0.542E-04
   0.662E+00 -.114E+03 0.906E+01   -.609E+00 0.114E+03 -.789E+01   -.474E-01 0.556E-01 -.894E+00   0.393E-06 -.104E-03 0.426E-04
   0.116E+01 0.120E+03 0.590E+01   -.109E+01 -.120E+03 -.482E+01   -.106E+00 0.160E+00 -.647E+00   -.988E-05 0.712E-04 0.705E-04
   0.955E+00 -.116E+03 0.544E+00   -.897E+00 0.116E+03 -.163E+01   -.131E+00 -.946E-01 0.705E+00   -.149E-04 -.991E-04 -.166E-04
   -.276E+00 -.595E+02 0.100E+01   0.250E+00 0.597E+02 -.141E+01   -.337E-02 -.538E+00 0.659E+00   -.943E-06 0.267E-04 0.196E-04
   -.250E+00 0.725E+02 0.384E+01   0.223E+00 -.726E+02 -.351E+01   -.526E-02 0.431E+00 -.549E+00   -.668E-05 0.285E-04 0.146E-05
   -.286E+00 -.582E+02 0.527E+01   0.286E+00 0.583E+02 -.489E+01   -.215E-01 -.405E+00 -.567E+00   -.579E-05 0.790E-04 0.426E-04
   -.257E+00 0.731E+02 -.124E+01   0.243E+00 -.732E+02 0.885E+00   -.166E-01 0.333E+00 0.514E+00   0.187E-05 0.559E-04 -.716E-05
   0.785E-02 0.271E+02 -.741E+00   -.635E-02 -.271E+02 0.533E+00   -.190E-01 -.281E-01 0.165E+00   0.144E-05 -.390E-04 0.177E-04
   0.460E-01 -.141E+02 0.129E+00   -.285E-01 0.140E+02 0.778E-01   -.296E-01 0.411E-01 -.161E+00   0.109E-05 0.105E-03 -.767E-07
   -.136E-01 0.272E+02 -.130E+01   0.231E-01 -.271E+02 0.149E+01   -.250E-01 -.504E-01 -.148E+00   -.552E-08 -.364E-04 0.392E-04
   -.184E-01 -.142E+02 0.980E+00   0.284E-01 0.142E+02 -.120E+01   -.256E-01 0.279E-01 0.174E+00   -.247E-05 0.808E-04 -.135E-04
   0.428E+01 -.121E+03 -.305E+02   -.455E+01 0.120E+03 0.326E+02   0.367E+00 0.131E+01 -.224E+01   -.829E-04 -.696E-03 0.206E-03
   0.524E+01 0.136E+03 0.243E+02   -.551E+01 -.135E+03 -.265E+02   0.344E+00 -.128E+01 0.244E+01   -.269E-04 0.301E-03 -.104E-03
   0.517E+01 -.128E+03 0.129E+02   -.543E+01 0.127E+03 -.152E+02   0.366E+00 0.142E+01 0.240E+01   -.262E-04 -.374E-03 -.174E-04
   0.532E+01 0.139E+03 -.205E+02   -.564E+01 -.138E+03 0.227E+02   0.426E+00 -.128E+01 -.238E+01   -.512E-04 0.333E-03 0.159E-03
   0.502E+00 0.118E+03 -.437E+01   -.472E+00 -.118E+03 0.329E+01   -.109E-01 0.967E-01 0.692E+00   0.506E-05 0.176E-04 -.227E-04
   0.466E+00 -.103E+03 0.331E+01   -.456E+00 0.104E+03 -.217E+01   0.299E-01 -.181E+00 -.724E+00   -.740E-05 -.465E-04 0.384E-04
   0.475E+00 0.120E+03 -.926E+00   -.419E+00 -.120E+03 0.195E+01   -.411E-01 0.786E-01 -.619E+00   -.558E-05 0.366E-04 -.356E-04
   0.766E+00 -.104E+03 0.302E+00   -.674E+00 0.104E+03 -.148E+01   -.933E-01 -.189E+00 0.724E+00   -.907E-05 -.421E-04 0.861E-04
   -.319E+00 -.570E+02 -.373E+01   0.294E+00 0.571E+02 0.339E+01   -.139E-01 -.406E+00 0.538E+00   0.134E-05 0.165E-03 -.242E-04
   -.289E+00 0.702E+02 0.238E+01   0.275E+00 -.703E+02 -.205E+01   -.170E-01 0.402E+00 -.521E+00   0.599E-05 -.125E-03 0.172E-04
   -.399E+00 -.582E+02 -.723E+00   0.388E+00 0.583E+02 0.105E+01   -.167E-01 -.410E+00 -.534E+00   -.453E-05 0.129E-03 -.175E-04
   -.315E+00 0.705E+02 -.765E+00   0.294E+00 -.707E+02 0.429E+00   -.134E-01 0.397E+00 0.514E+00   -.232E-05 -.105E-03 -.135E-04
   0.603E-01 0.274E+02 -.941E+00   -.438E-01 -.273E+02 0.732E+00   -.300E-01 -.421E-01 0.178E+00   -.342E-05 -.649E-05 0.310E-04
   0.106E-01 -.158E+02 -.170E+01   -.522E-02 0.157E+02 0.190E+01   -.213E-01 0.336E-01 -.162E+00   0.182E-05 0.123E-04 0.313E-04
   0.119E-01 0.273E+02 -.583E-01   -.721E-04 -.273E+02 0.273E+00   -.270E-01 -.185E-01 -.172E+00   -.284E-06 0.628E-05 -.631E-06
   -.136E-01 -.152E+02 -.196E+01   0.299E-01 0.152E+02 0.177E+01   -.299E-01 0.456E-01 0.163E+00   0.581E-06 0.522E-04 0.336E-04
   0.519E+01 -.143E+03 -.316E+02   -.546E+01 0.142E+03 0.338E+02   0.368E+00 0.109E+01 -.222E+01   -.680E-06 0.588E-04 0.334E-04
   0.569E+01 0.147E+03 0.165E+02   -.595E+01 -.147E+03 -.187E+02   0.354E+00 -.101E+01 0.224E+01   -.266E-04 0.290E-03 -.219E-03
   0.551E+01 -.147E+03 0.220E+02   -.577E+01 0.146E+03 -.243E+02   0.360E+00 0.124E+01 0.240E+01   -.531E-04 -.110E-03 -.195E-03
   0.542E+01 0.144E+03 -.311E+02   -.571E+01 -.143E+03 0.334E+02   0.384E+00 -.121E+01 -.240E+01   -.237E-05 0.144E-03 -.266E-04
   0.105E+01 0.125E+03 -.488E+01   -.999E+00 -.125E+03 0.376E+01   -.414E-01 0.162E+00 0.717E+00   -.817E-05 0.148E-03 -.474E-04
   0.410E+00 -.112E+03 -.311E+01   -.377E+00 0.112E+03 0.425E+01   -.256E-01 -.209E+00 -.735E+00   0.546E-05 -.544E-04 -.706E-04
   0.104E+01 0.124E+03 0.259E+01   -.936E+00 -.125E+03 -.149E+01   -.740E-01 0.224E+00 -.606E+00   0.111E-04 0.114E-03 -.187E-04
   0.244E+00 -.110E+03 -.892E+01   -.221E+00 0.110E+03 0.784E+01   0.251E-02 -.106E+00 0.671E+00   -.910E-05 -.607E-04 -.794E-04
   -.285E+00 -.623E+02 -.407E+01   0.271E+00 0.624E+02 0.373E+01   -.176E-01 -.385E+00 0.541E+00   0.535E-05 -.422E-05 -.340E-04
   -.308E+00 0.724E+02 0.637E-01   0.273E+00 -.725E+02 0.249E+00   -.108E-01 0.387E+00 -.507E+00   -.299E-05 -.465E-05 0.194E-04
   -.263E+00 -.627E+02 0.198E+01   0.260E+00 0.628E+02 -.162E+01   -.173E-01 -.433E+00 -.575E+00   -.361E-06 -.275E-04 0.170E-05
   -.369E+00 0.716E+02 -.424E+01   0.344E+00 -.717E+02 0.390E+01   -.784E-02 0.396E+00 0.551E+00   0.821E-06 -.543E-04 -.358E-05
   -.408E-01 0.274E+02 0.154E+01   0.477E-01 -.273E+02 -.174E+01   -.241E-01 -.309E-01 0.155E+00   -.114E-05 -.191E-04 -.500E-04
   -.267E-01 -.158E+02 0.168E+01   0.354E-01 0.158E+02 -.148E+01   -.240E-01 0.463E-01 -.160E+00   -.797E-06 -.504E-05 -.298E-04
   -.170E-01 0.274E+02 0.147E+01   0.260E-01 -.273E+02 -.127E+01   -.237E-01 -.313E-01 -.168E+00   -.177E-05 -.246E-04 -.502E-04
   0.485E-02 -.162E+02 0.874E+00   0.349E-02 0.162E+02 -.107E+01   -.225E-01 0.304E-01 0.160E+00   -.580E-06 -.273E-04 -.130E-04
   0.621E+01 -.133E+03 -.991E+01   -.634E+01 0.133E+03 0.120E+02   0.180E+00 0.126E+01 -.216E+01   -.108E-04 -.180E-03 0.132E-03
   0.490E+01 0.147E+03 0.295E+02   -.502E+01 -.146E+03 -.317E+02   0.265E+00 -.121E+01 0.218E+01   -.692E-04 0.296E-03 -.238E-03
   0.402E+01 -.124E+03 0.325E+02   -.427E+01 0.123E+03 -.348E+02   0.438E+00 0.100E+01 0.236E+01   0.714E-04 0.200E-03 0.277E-03
   0.324E+01 0.150E+03 -.174E+02   -.355E+01 -.149E+03 0.197E+02   0.458E+00 -.122E+01 -.238E+01   -.443E-04 0.168E-03 0.925E-04
   0.169E+00 0.121E+03 0.115E+01   -.122E+00 -.121E+03 -.220E+01   -.231E-01 0.353E+00 0.624E+00   -.112E-04 0.126E-03 0.317E-04
   0.456E+00 -.113E+03 0.870E+01   -.411E+00 0.113E+03 -.757E+01   -.143E-01 -.468E+00 -.765E+00   -.717E-05 -.125E-03 0.443E-04
   -.433E+00 0.121E+03 0.599E+01   0.388E+00 -.121E+03 -.496E+01   0.131E+00 0.140E+00 -.592E+00   0.856E-05 0.547E-04 0.556E-04
   -.213E+00 -.116E+03 0.516E+00   0.185E+00 0.117E+03 -.160E+01   0.144E+00 -.127E+00 0.690E+00   0.103E-04 -.826E-04 -.164E-05
   -.425E+00 -.598E+02 0.148E+01   0.401E+00 0.599E+02 -.180E+01   -.118E-01 -.336E+00 0.489E+00   -.257E-05 0.251E-04 0.121E-04
   -.472E+00 0.727E+02 0.368E+01   0.456E+00 -.727E+02 -.337E+01   -.203E-01 0.293E+00 -.461E+00   0.354E-05 0.158E-04 0.102E-04
   -.319E+00 -.585E+02 0.487E+01   0.296E+00 0.585E+02 -.458E+01   -.164E-01 -.308E+00 -.473E+00   0.409E-05 0.813E-04 0.431E-04
   -.421E+00 0.732E+02 -.887E+00   0.404E+00 -.733E+02 0.617E+00   -.197E-01 0.318E+00 0.458E+00   -.336E-05 0.418E-04 -.198E-04
   -.836E-02 0.271E+02 -.727E+00   0.267E-01 -.271E+02 0.534E+00   -.313E-01 -.291E-01 0.157E+00   -.214E-05 -.404E-04 0.184E-04
   -.428E-01 -.142E+02 0.105E+00   0.477E-01 0.141E+02 0.901E-01   -.214E-01 0.454E-01 -.158E+00   -.168E-05 0.102E-03 -.323E-06
   0.192E-01 0.272E+02 -.129E+01   -.292E-02 -.271E+02 0.149E+01   -.282E-01 -.289E-01 -.160E+00   -.132E-06 -.350E-04 0.390E-04
   0.240E-01 -.143E+02 0.101E+01   -.112E-01 0.143E+02 -.120E+01   -.258E-01 0.497E-01 0.155E+00   0.195E-05 0.836E-04 -.137E-04
   0.751E+01 -.122E+03 -.291E+02   -.768E+01 0.121E+03 0.312E+02   0.270E+00 0.122E+01 -.217E+01   0.803E-05 -.453E-03 0.325E-04
   0.711E+01 0.137E+03 0.239E+02   -.723E+01 -.136E+03 -.261E+02   0.214E+00 -.109E+01 0.232E+01   -.540E-04 0.460E-03 -.148E-03
   0.585E+01 -.124E+03 0.111E+02   -.614E+01 0.123E+03 -.133E+02   0.417E+00 0.125E+01 0.235E+01   0.625E-04 -.750E-04 0.107E-03
   0.583E+01 0.136E+03 -.175E+02   -.612E+01 -.135E+03 0.197E+02   0.443E+00 -.102E+01 -.231E+01   0.799E-04 -.117E-03 -.970E-04
   0.355E+00 0.118E+03 -.399E+01   -.348E+00 -.119E+03 0.297E+01   0.214E-01 0.148E+00 0.601E+00   -.107E-04 0.374E-04 -.228E-04
   0.171E+00 -.104E+03 0.254E+01   -.176E+00 0.104E+03 -.148E+01   0.308E-01 -.282E+00 -.585E+00   0.711E-06 -.492E-04 0.333E-04
   0.376E+00 0.120E+03 -.782E+00   -.364E+00 -.120E+03 0.183E+01   0.363E-01 0.959E-01 -.651E+00   0.271E-05 0.375E-04 -.352E-04
   0.263E+00 -.105E+03 0.961E+00   -.246E+00 0.105E+03 -.204E+01   0.958E-02 -.169E+00 0.610E+00   0.107E-04 -.281E-04 0.841E-04
   -.319E+00 -.574E+02 -.343E+01   0.316E+00 0.575E+02 0.315E+01   -.202E-01 -.305E+00 0.447E+00   -.422E-05 0.160E-03 -.234E-04
   -.413E+00 0.704E+02 0.217E+01   0.389E+00 -.705E+02 -.187E+01   -.121E-01 0.347E+00 -.477E+00   -.883E-05 -.125E-03 0.206E-04
   -.289E+00 -.582E+02 -.830E+00   0.252E+00 0.583E+02 0.113E+01   -.421E-02 -.361E+00 -.485E+00   0.246E-05 0.128E-03 -.223E-04
   -.423E+00 0.708E+02 -.546E+00   0.399E+00 -.709E+02 0.249E+00   -.110E-01 0.334E+00 0.462E+00   0.122E-06 -.906E-04 -.605E-05
   -.556E-01 0.274E+02 -.922E+00   0.618E-01 -.273E+02 0.714E+00   -.223E-01 -.378E-01 0.178E+00   0.225E-05 -.683E-05 0.290E-04
   -.824E-02 -.158E+02 -.169E+01   0.230E-01 0.158E+02 0.189E+01   -.280E-01 0.257E-01 -.170E+00   -.265E-05 0.139E-04 0.331E-04
   -.972E-02 0.275E+02 -.849E-01   0.210E-01 -.274E+02 0.260E+00   -.262E-01 -.510E-01 -.150E+00   0.160E-06 -.260E-05 0.338E-05
   0.187E-01 -.152E+02 -.196E+01   -.985E-02 0.152E+02 0.177E+01   -.224E-01 0.421E-01 0.167E+00   -.894E-06 0.480E-04 0.344E-04
   0.645E+01 -.144E+03 -.315E+02   -.661E+01 0.143E+03 0.336E+02   0.274E+00 0.101E+01 -.218E+01   -.431E-04 -.159E-03 0.133E-03
   0.679E+01 0.147E+03 0.164E+02   -.691E+01 -.146E+03 -.186E+02   0.229E+00 -.964E+00 0.221E+01   -.733E-04 0.349E-03 -.230E-03
   0.598E+01 -.145E+03 0.207E+02   -.622E+01 0.145E+03 -.229E+02   0.358E+00 0.108E+01 0.234E+01   0.278E-04 0.202E-03 -.255E-05
   0.574E+01 0.143E+03 -.305E+02   -.601E+01 -.142E+03 0.328E+02   0.388E+00 -.109E+01 -.238E+01   0.175E-04 0.798E-04 -.795E-04
   -.166E+00 0.125E+03 -.427E+01   0.127E+00 -.125E+03 0.322E+01   0.281E-01 0.202E+00 0.565E+00   -.204E-05 0.142E-03 -.439E-04
   0.484E+00 -.112E+03 -.332E+01   -.462E+00 0.113E+03 0.443E+01   -.149E-01 -.238E+00 -.679E+00   -.117E-04 -.774E-04 -.592E-04
   -.105E+00 0.126E+03 0.187E+01   0.116E+00 -.126E+03 -.849E+00   0.635E-01 0.141E+00 -.617E+00   -.925E-05 0.152E-03 0.585E-05
   0.449E+00 -.110E+03 -.892E+01   -.430E+00 0.110E+03 0.788E+01   0.290E-01 -.726E-01 0.612E+00   0.823E-05 -.468E-04 -.827E-04
   -.353E+00 -.624E+02 -.384E+01   0.335E+00 0.625E+02 0.354E+01   -.147E-01 -.351E+00 0.487E+00   -.872E-05 -.274E-05 -.386E-04
   -.344E+00 0.725E+02 0.145E-01   0.355E+00 -.726E+02 0.282E+00   -.244E-01 0.338E+00 -.472E+00   -.211E-05 -.870E-05 0.227E-04
   -.446E+00 -.629E+02 0.183E+01   0.400E+00 0.630E+02 -.150E+01   0.867E-03 -.383E+00 -.530E+00   -.153E-05 -.399E-04 -.236E-05
   -.367E+00 0.717E+02 -.418E+01   0.332E+00 -.718E+02 0.387E+01   -.432E-02 0.374E+00 0.503E+00   -.143E-05 -.517E-04 0.186E-06
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 -----------------------------------------------------------------------------------------------
   0.673E+03 0.193E+01 -.185E+01   0.000E+00 -.158E-11 -.256E-12   -.673E+03 -.174E+01 0.189E+01   -.591E-02 -.208E-02 -.472E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.011797      0.018895     -0.037064
      0.00000     12.39458      3.05075        -0.011856     -0.017223      0.042360
      1.93346     10.46111      5.78509        -0.014303      0.006369      0.042473
      1.93346     12.39458      1.68358        -0.013082     -0.004798     -0.044295
     -0.03542     18.06586      4.44044         0.016607      0.381936     -0.187806
     -0.02793      4.76543      3.02554         0.000160     -0.326151      0.154930
      1.90005     18.05408      5.77374        -0.010755      0.505898      0.221479
      1.90535      4.79843      1.68499        -0.051292     -0.496753     -0.112748
     -0.04926      6.66964      4.44611         0.023243     -0.385416     -0.325382
     -0.04460     16.17140      3.01567         0.005743      0.407146      0.283894
      1.88351      6.66645      5.74926        -0.030847     -0.197792      0.427587
      1.89202     16.18462      1.71760        -0.073122      0.241754     -0.376814
      0.00000     14.32804      4.41792        -0.028122     -0.368871      0.249118
      0.00000      8.52765      3.05075        -0.032340      0.320498     -0.224704
      1.93346     14.32804      5.78509        -0.021429     -0.332993     -0.191462
      1.93346      8.52765      1.68358        -0.029776      0.284319      0.161517
      0.00000     10.46111      9.88659        -0.016847      0.007219     -0.042807
      0.00000     12.39458      8.51942        -0.011422     -0.011212      0.045482
      1.93346     10.46111     11.25376        -0.014777      0.009536      0.041450
      1.93346     12.39458      7.15225        -0.014904     -0.012435     -0.048663
     -0.05115     18.07296      9.89288         0.091468      0.416406     -0.073167
     -0.05314      4.77403      8.51030         0.077091     -0.358880      0.153120
      1.88148     18.07934     11.24057         0.107032      0.413994      0.123429
      1.87662      4.77375      7.16742         0.100331     -0.383069     -0.174596
     -0.04733      6.67259      9.92461         0.020072     -0.281115     -0.389160
     -0.04765     16.18358      8.48167         0.041186      0.197713      0.423428
      1.88650      6.66904     11.21856         0.016212     -0.258922      0.407864
      1.89191     16.17382      7.20055        -0.001299      0.255405     -0.456912
      0.00000     14.32804      9.88659        -0.038493     -0.306340      0.199190
      0.00000      8.52765      8.51942        -0.030721      0.306090     -0.191854
      1.93346     14.32804     11.25376        -0.027143     -0.298845     -0.203013
      1.93346      8.52765      7.15225        -0.034330      0.285338      0.178163
      0.00000     10.46111     15.35526        -0.012866      0.005445     -0.031193
      0.00000     12.39458     13.98809        -0.015256     -0.008915      0.041526
      1.93346     10.46111      0.31642        -0.014484      0.022634      0.042571
      1.93346     12.39458     12.62092        -0.012900     -0.012273     -0.029825
     -0.05305     18.07061     15.36194         0.094438      0.307041     -0.069627
     -0.05432      4.77049     13.97602         0.099926     -0.257358      0.041573
      1.87878     18.07697      0.29875         0.103501      0.350696      0.149104
      1.88006      4.76949     12.63343         0.087350     -0.330067     -0.114138
     -0.05307      6.66665     15.38841         0.012140     -0.236295     -0.409335
     -0.04395     16.18102     13.94592         0.008229      0.230672      0.407090
      1.88673      6.67949      0.26106         0.026585     -0.208724      0.492830
      1.88914     16.18571     12.65591         0.026003      0.237884     -0.408493
      0.00000     14.32804     15.35526        -0.030805     -0.303888      0.200990
      0.00000      8.52765     13.98809        -0.045313      0.295239     -0.194370
      1.93346     14.32804      0.31642        -0.019330     -0.297096     -0.217927
      1.93346      8.52765     12.62092        -0.032347      0.277392      0.216256
      3.86693     10.46111      4.41792        -0.016484      0.020567     -0.041269
      3.86693     12.39458      3.05075        -0.014545     -0.007749      0.040754
      5.80039     10.46111      5.78509        -0.014081      0.005199      0.032584
      5.80039     12.39458      1.68358        -0.013431     -0.005908     -0.035839
      3.82258     18.06408      4.42487         0.045189      0.359693     -0.076317
      3.82005      4.78326      3.05024         0.145540     -0.323342      0.009113
      5.74951     18.07656      5.75991         0.191416      0.327182      0.133166
      5.75011      4.76461      1.70441         0.146609     -0.387353     -0.066696
      3.81692      6.66736      4.46286         0.023717     -0.144166     -0.427576
      3.81840     16.19049      3.01326         0.030941      0.070881      0.360816
      5.75049      6.66137      5.74863         0.086662     -0.207758      0.442072
      5.74781     16.18686      1.72111         0.116600      0.233670     -0.394458
      3.86693     14.32804      4.41792        -0.035262     -0.256547      0.166893
      3.86693      8.52765      3.05075        -0.035229      0.251097     -0.156706
      5.80039     14.32804      5.78509        -0.039158     -0.263675     -0.178849
      5.80039      8.52765      1.68358        -0.036042      0.259414      0.187013
      3.86693     10.46111      9.88659        -0.012280      0.005536     -0.036040
      3.86693     12.39458      8.51942        -0.015780     -0.003906      0.036333
      5.80039     10.46111     11.25376        -0.011230      0.005767      0.038924
      5.80039     12.39458      7.15225        -0.012311     -0.005904     -0.034405
      3.81484     18.08336      9.89350         0.100224      0.338232     -0.008068
      3.80787      4.76453      8.51482         0.097196     -0.233073      0.071020
      5.74800     18.08328     11.23829         0.125715      0.374368      0.093255
      5.74022      4.76955      7.17579         0.155268     -0.380732     -0.148949
      3.81732      6.66748      9.92471         0.029131     -0.246703     -0.422635
      3.82550     16.19449      8.48155         0.026846      0.109627      0.469386
      5.75055      6.66753     11.21782         0.049764     -0.258817      0.401435
      5.75561     16.19012      7.19058         0.026459      0.233273     -0.466939
      3.86693     14.32804      9.88659        -0.022129     -0.239644      0.168576
      3.86693      8.52765      8.51942        -0.036070      0.269835     -0.178604
      5.80039     14.32804     11.25376        -0.040105     -0.285320     -0.188095
      5.80039      8.52765      7.15225        -0.034043      0.249062      0.164549
      3.86693     10.46111     15.35526        -0.015397      0.004882     -0.029469
      3.86693     12.39458     13.98809        -0.012610     -0.001705      0.036392
      5.80039     10.46111      0.31642        -0.014241      0.012257      0.024719
      5.80039     12.39458     12.62092        -0.012929     -0.009197     -0.027063
      3.81345     18.07766     15.36493         0.107314      0.237598     -0.037718
      3.81237      4.76975     13.98017         0.111551     -0.202725     -0.000825
      5.74799     18.07866      0.29734         0.120696      0.336439      0.144644
      5.74323      4.76975     12.63574         0.118459     -0.319604     -0.107227
      3.82705      6.66515     15.39413        -0.009877     -0.186487     -0.485878
      3.82171     16.18703     13.94862         0.007889      0.194748      0.426680
      5.75208      6.65980      0.28646         0.074750     -0.225698      0.399855
      5.75311     16.18816     12.65742         0.048491      0.243301     -0.425329
      3.86693     14.32804     15.35526        -0.031510     -0.291734      0.181974
      3.86693      8.52765     13.98809        -0.012666      0.264179     -0.175617
      5.80039     14.32804      0.31642        -0.045130     -0.268975     -0.199598
      5.80039      8.52765     12.62092        -0.039165      0.285398      0.197492
      7.29881     24.95658      8.63127        -0.846323      0.068829     -0.024303
      0.11526      3.26718      3.82767         0.306642      0.449643     -0.196644
      2.03607      3.30600      0.87693        -0.036413      0.059556      0.000058
      0.11472      3.29294      9.33573        -0.496943     -0.057204      0.036693
      2.03569      3.30431      6.32510        -0.367045     -0.069070     -0.016045
      0.11134      3.29503     14.79441        -0.849758     -0.370245      0.221893
      2.04222      3.28336     11.82282        -0.535016     -0.121060     -0.123963
      3.96620      3.29537      3.85108        -0.884497     -0.344428      0.292633
      5.87858      3.25603      0.92851        -0.319246      0.061937     -0.100864
      3.97820      3.28213      9.32335        -1.104920     -0.439338      0.364213
      5.90930      3.27673      6.38317        -0.593295     -0.101799     -0.161117
      3.98540      3.28866     14.78435        -1.187770     -0.556210      0.447669
      5.90699      3.27937     11.83823        -0.609787     -0.164468     -0.184796
      0.10754     19.56034      3.63728        -0.380100      0.034299     -0.022526
      2.05632     19.54178      6.58816        -0.273305      0.063527      0.066840
      0.11286     19.54361      9.05412        -0.606041      0.207582     -0.067178
      2.04567     19.56220     12.06375        -0.443450      0.041923      0.046765
      0.10782     19.55094     14.54918        -0.877290      0.388968     -0.259863
      2.03736     19.55921      1.11811        -0.535744      0.123612      0.093674
      3.96710     19.54548      3.61508        -0.975554      0.457866     -0.358183
      5.88625     19.58977      6.51778        -0.821803      0.177060      0.369147
      3.98028     19.57181      9.09208        -1.122655      0.424288     -0.460948
      5.90651     19.58030     12.03440        -0.649132      0.106653      0.181168
      3.97898     19.55829     14.55714        -1.208355      0.553135     -0.445381
      5.91834     19.56986      1.09327        -0.697690      0.160958      0.179211
      7.01695      2.80387      3.99519        -0.356456     -0.088806      0.169945
      1.20806      2.83989      0.64368         0.072733      0.276326     -0.038366
      7.00568      2.83988      9.57729         0.406515      0.366749     -0.019261
      1.20295      2.84247      6.07478         0.282924      0.361361      0.011279
      6.99523      2.84767     15.06012         0.750892      0.535634     -0.138729
      1.20234      2.85321     11.52562         0.457600      0.418530      0.071689
      3.10900      2.87862      4.14976         0.808541      0.542841     -0.160171
      5.04163      2.87423      0.57852         0.274962      0.281142      0.030760
      3.12167      2.85543      9.63068         1.007705      0.653706     -0.251903
      5.07726      2.86831      6.03419         0.501126      0.410764      0.114075
      3.12584      2.86289     15.09300         1.084764      0.685299     -0.274981
      5.06920      2.85811     11.51763         0.524253      0.437825      0.111006
      6.99833     20.02605      3.42961         0.362514     -0.362165      0.011849
      1.24001     20.01823      6.86452         0.265553     -0.444242     -0.067725
      7.00937     20.02424      8.83435         0.536560     -0.475098      0.059723
      1.20988     20.01234     12.33196         0.364301     -0.391586     -0.040140
      6.99100     19.99047     14.26603         0.806159     -0.578361      0.172558
      1.19414     20.00011      1.38648         0.441660     -0.406479     -0.051835
      3.11187     19.97227      3.31249         0.927430     -0.641830      0.232742
      5.04125     19.95050      6.90647         0.738898     -0.442572     -0.248099
      3.12471     19.97415      8.74472         1.052703     -0.649659      0.324500
      5.06099     19.98126     12.36444         0.565890     -0.419973     -0.125996
      3.11668     19.97830     14.24521         1.122851     -0.695690      0.286169
      5.07723     19.98506      1.41857         0.598159     -0.446608     -0.129042
      6.37914     27.03867     10.53456        -0.021128      0.475204     -0.348221
      5.62950     26.04250     11.77277        -0.257681      0.016103      0.070424
      7.37512     26.29003     11.78192         0.173376     -0.111285      0.034922
      7.16875     23.40498     11.67772         0.236143      0.052930      0.080298
      5.48054     23.90611     11.70180        -0.362940      0.026055      0.160602
      6.07325     22.89355     10.39661        -0.104182     -0.470366     -0.422767
      6.12563     27.18883      7.08581        -0.039066     -0.500514     -0.192417
      6.71526     26.49483      5.55457        -0.251443     -0.234387      0.317254
      5.03576     26.25664      6.04142        -0.819636     -0.015819     -0.160639
      4.88945     24.12876      5.97604        -0.788241      0.131267     -0.161749
      6.52092     23.68967      5.47264        -0.124775      0.225301      0.220227
      5.83489     22.99376      6.95804         0.046531      0.537739     -0.182724
      0.42525     26.15343      8.60986         0.153047      0.302767     -0.032887
      0.28386     23.67020      8.53109         0.069551     -0.292936     -0.049979
      6.61461     24.95282     10.25488        -0.100656     -0.377729      0.413768
      6.37503     25.06486      7.12461         0.060463     -0.236433      0.627397
      6.50486     26.13689     11.11986         0.207042     -0.458756     -0.326620
      6.32881     23.72252     11.04056         0.422761      0.813565     -0.558311
      6.04078     26.28255      6.43417         1.311632      1.425584      0.171961
      5.88090     23.94010      6.35933         1.046378     -1.416980      0.341718
 -----------------------------------------------------------------------------------
    total drift:                               -0.112244      0.187493      0.047746


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -898.3468147471 eV

  energy  without entropy=     -898.3758325000  energy(sigma->0) =     -898.35648733
 
 d Force = 0.4289448E-01[-0.242E-01, 0.110E+00]  d Energy = 0.4064631E-01 0.225E-02
 d Force =-0.2472725E+02[-0.235E+02,-0.260E+02]  d Ewald  =-0.2475163E+02 0.244E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3329221E+00  (-0.2466079E+01)
 number of electron     595.9999855 magnetization 
 augmentation part       -4.8475317 magnetization 

  free energy =  -0.898679727554E+03  energy without entropy=  -0.898709902229E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.9983004E-01  (-0.1062595E+00)
 number of electron     595.9999855 magnetization 
 augmentation part       -4.8067601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8732
  0.8732

  free energy =  -0.898779557597E+03  energy without entropy=  -0.898807940137E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1178241E-02  (-0.3853282E-02)
 number of electron     595.9999855 magnetization 
 augmentation part       -4.8284768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2009
  1.2009  1.2009

  free energy =  -0.898778379356E+03  energy without entropy=  -0.898807656532E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1240571E-02  (-0.9188587E-03)
 number of electron     595.9999855 magnetization 
 augmentation part       -4.8328419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2680
  1.9653  1.0405  0.7981

  free energy =  -0.898779619927E+03  energy without entropy=  -0.898807454174E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.4998530E-03  (-0.4795079E-03)
 number of electron     595.9999855 magnetization 
 augmentation part       -4.8322581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2291
  2.3792  1.0046  1.0046  0.5280

  free energy =  -0.898780119780E+03  energy without entropy=  -0.898810020115E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.6239932E-04  (-0.1209013E-03)
 number of electron     595.9999855 magnetization 
 augmentation part       -4.8328229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2085
  2.4620  1.1062  1.1062  0.8670  0.5009

  free energy =  -0.898780057381E+03  energy without entropy=  -0.898808638264E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1115249E-03  (-0.3847226E-04)
 number of electron     595.9999855 magnetization 
 augmentation part       -4.8357488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2330
  2.5055  1.3168  1.3168  0.8793  0.8793  0.5000

  free energy =  -0.898780168906E+03  energy without entropy=  -0.898808840240E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.9450496E-04  (-0.1512366E-04)
 number of electron     595.9999855 magnetization 
 augmentation part       -4.8350503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2399
  2.6096  1.4893  1.4893  0.8603  0.8603  0.8705  0.5001

  free energy =  -0.898780263411E+03  energy without entropy=  -0.898808969059E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.7022231E-04  (-0.3294104E-05)
 number of electron     595.9999855 magnetization 
 augmentation part       -4.8346981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2531
  2.6651  1.9890  0.9534  0.9534  1.1392  0.9113  0.9113  0.5022

  free energy =  -0.898780333633E+03  energy without entropy=  -0.898808979147E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5531847E-04  (-0.4059226E-05)
 number of electron     595.9999855 magnetization 
 augmentation part       -4.8345264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1971
  2.6895  1.9642  0.9011  0.9011  0.5020  0.9991  0.9991  0.9090  0.9090

  free energy =  -0.898780388951E+03  energy without entropy=  -0.898809055068E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.3049363E-04  (-0.4640760E-06)
 number of electron     595.9999855 magnetization 
 augmentation part       -4.8343669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3111
  2.6794  2.4164  1.4461  1.4461  0.9498  0.9498  0.5021  0.9574  0.8818  0.8818

  free energy =  -0.898780419445E+03  energy without entropy=  -0.898809080486E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.5543946E-04  (-0.1064908E-05)
 number of electron     595.9999855 magnetization 
 augmentation part       -4.8341530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3313
  3.0199  2.4427  1.9253  0.5021  0.9015  0.9015  1.0577  1.0577  0.8706  0.9825
  0.9825

  free energy =  -0.898780474884E+03  energy without entropy=  -0.898809131835E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.2199997E-04  (-0.7761902E-06)
 number of electron     595.9999855 magnetization 
 augmentation part       -4.8341889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3450
  3.3455  2.4915  1.5826  1.4415  0.9270  0.9270  1.1106  1.1106  0.5021  0.9820
  0.8596  0.8596

  free energy =  -0.898780496884E+03  energy without entropy=  -0.898809147115E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.8570736E-05  (-0.2511590E-06)
 number of electron     595.9999855 magnetization 
 augmentation part       -4.8341889 magnetization 

  free energy =  -0.898780505455E+03  energy without entropy=  -0.898809151971E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.4130       2 -87.4131       3 -87.4071       4 -87.4103       5 -87.5896
       6 -87.6040       7 -87.5878       8 -87.5823       9 -87.3242      10 -87.3119
      11 -87.3113      12 -87.3112      13 -87.4043      14 -87.4095      15 -87.4043
      16 -87.4070      17 -87.4070      18 -87.4099      19 -87.4118      20 -87.4070
      21 -87.6163      22 -87.6030      23 -87.6132      24 -87.6001      25 -87.3162
      26 -87.3258      27 -87.3177      28 -87.3163      29 -87.4039      30 -87.3986
      31 -87.4054      32 -87.3961      33 -87.4110      34 -87.4098      35 -87.4083
      36 -87.4115      37 -87.5925      38 -87.5970      39 -87.5986      40 -87.6059
      41 -87.3224      42 -87.3187      43 -87.3157      44 -87.3220      45 -87.4055
      46 -87.4039      47 -87.3995      48 -87.4058      49 -87.4117      50 -87.4126
      51 -87.4129      52 -87.4146      53 -87.5705      54 -87.5816      55 -87.5813
      56 -87.6014      57 -87.3106      58 -87.3014      59 -87.3196      60 -87.3152
      61 -87.4085      62 -87.4116      63 -87.4148      64 -87.4153      65 -87.4113
      66 -87.4131      67 -87.4076      68 -87.4147      69 -87.6105      70 -87.5992
      71 -87.6218      72 -87.5900      73 -87.3169      74 -87.3256      75 -87.3206
      76 -87.3314      77 -87.4069      78 -87.4035      79 -87.4045      80 -87.4027
      81 -87.4116      82 -87.4087      83 -87.4159      84 -87.4096      85 -87.5916
      86 -87.6017      87 -87.5876      88 -87.5950      89 -87.3211      90 -87.3204
      91 -87.3346      92 -87.3320      93 -87.4020      94 -87.4042      95 -87.4033
      96 -87.3997      97 -86.8584      98 -74.5216      99 -74.4853     100 -74.4991
     101 -74.4790     102 -74.4945     103 -74.4839     104 -74.4866     105 -74.4911
     106 -74.4913     107 -74.4339     108 -74.5097     109 -74.4702     110 -74.4691
     111 -74.4521     112 -74.4937     113 -74.4879     114 -74.4771     115 -74.4793
     116 -74.4649     117 -74.4414     118 -74.4955     119 -74.4897     120 -74.4837
     121 -74.4448     122 -38.6481     123 -38.3880     124 -38.4654     125 -38.4358
     126 -38.4671     127 -38.4266     128 -38.4004     129 -38.4080     130 -38.4042
     131 -38.3725     132 -38.4173     133 -38.4199     134 -38.4764     135 -38.4178
     136 -38.4898     137 -38.4436     138 -38.4301     139 -38.4350     140 -38.3877
     141 -38.3496     142 -38.3715     143 -38.4130     144 -38.3871     145 -38.3943
     146 -35.5363     147 -35.3541     148 -35.1834     149 -35.2120     150 -35.3811
     151 -35.5093     152 -35.3774     153 -35.0540     154 -35.3651     155 -35.3586
     156 -35.0753     157 -35.3702     158 -34.0593     159 -34.0732     160 -66.4462
     161 -66.5301     162 -52.5771     163 -52.5683     164 -52.6086     165 -52.6036
 
 
 
 E-fermi :   1.7410     XC(G=0):  -6.8192     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8412      2.00000
      2     -18.8138      2.00000
      3     -18.7874      2.00000
      4     -18.7627      2.00000
      5     -18.7509      2.00000
      6     -18.7454      2.00000
      7     -18.6908      2.00000
      8     -18.6613      2.00000
      9     -18.6462      2.00000
     10     -18.6420      2.00000
     11     -18.6369      2.00000
     12     -18.6358      2.00000
     13     -18.6329      2.00000
     14     -18.6322      2.00000
     15     -18.6288      2.00000
     16     -18.6226      2.00000
     17     -18.6180      2.00000
     18     -18.5944      2.00000
     19     -18.5931      2.00000
     20     -18.5883      2.00000
     21     -18.5850      2.00000
     22     -18.5727      2.00000
     23     -18.5277      2.00000
     24     -18.5090      2.00000
     25     -15.8181      2.00000
     26     -15.5082      2.00000
     27     -10.8713      2.00000
     28     -10.8207      2.00000
     29     -10.0973      2.00000
     30      -9.8284      2.00000
     31      -9.6288      2.00000
     32      -9.6285      2.00000
     33      -9.3838      2.00000
     34      -9.3815      2.00000
     35      -9.3437      2.00000
     36      -9.2523      2.00000
     37      -8.8689      2.00000
     38      -8.8671      2.00000
     39      -8.7315      2.00000
     40      -8.6210      2.00000
     41      -8.4040      2.00000
     42      -8.4011      2.00000
     43      -8.2466      2.00000
     44      -8.2420      2.00000
     45      -8.2033      2.00000
     46      -8.1973      2.00000
     47      -8.1333      2.00000
     48      -8.1305      2.00000
     49      -8.0383      2.00000
     50      -7.9626      2.00000
     51      -7.9611      2.00000
     52      -7.9600      2.00000
     53      -7.9570      2.00000
     54      -7.9512      2.00000
     55      -7.9447      2.00000
     56      -7.8958      2.00000
     57      -7.8945      2.00000
     58      -7.8595      2.00000
     59      -7.8546      2.00000
     60      -7.8249      2.00000
     61      -7.8211      2.00000
     62      -7.8189      2.00000
     63      -7.8175      2.00000
     64      -7.5739      2.00000
     65      -7.5695      2.00000
     66      -7.5023      2.00000
     67      -7.5008      2.00000
     68      -7.4998      2.00000
     69      -7.4961      2.00000
     70      -7.3904      2.00000
     71      -7.1912      2.00000
     72      -7.1892      2.00000
     73      -7.1417      2.00000
     74      -7.1399      2.00000
     75      -7.1389      2.00000
     76      -7.1333      2.00000
     77      -6.8320      2.00000
     78      -6.8102      2.00000
     79      -6.8036      2.00000
     80      -6.7915      2.00000
     81      -6.7805      2.00000
     82      -6.7651      2.00000
     83      -6.6996      2.00000
     84      -6.6219      2.00000
     85      -6.6200      2.00000
     86      -6.5517      2.00000
     87      -6.5504      2.00000
     88      -6.5481      2.00000
     89      -6.5455      2.00000
     90      -6.5144      2.00000
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    289       0.8084      2.00000
    290       0.8103      2.00000
    291       0.8266      2.00000
    292       0.8296      2.00000
    293       0.8357      2.00000
    294       0.8402      2.00000
    295       0.9091      2.00000
    296       0.9127      2.00000
    297       1.2880      2.00620
    298       1.5684      2.00896
    299       2.7655     -0.00000
    300       2.7742     -0.00000
    301       2.9973     -0.00000
    302       2.9993     -0.00000
    303       3.3773     -0.00000
    304       3.3871     -0.00000
    305       3.4827     -0.00000
    306       3.4939     -0.00000
    307       3.5275     -0.00000
    308       3.5282     -0.00000
    309       3.5305     -0.00000
    310       3.5338     -0.00000
    311       3.6176     -0.00000
    312       3.6207     -0.00000
    313       3.6225     -0.00000
    314       3.6237     -0.00000
    315       3.9215     -0.00000
    316       3.9278     -0.00000
    317       3.9302     -0.00000
    318       3.9335     -0.00000
    319       3.9401     -0.00000
    320       3.9429     -0.00000
    321       3.9523     -0.00000
    322       3.9547     -0.00000
    323       3.9607     -0.00000
    324       3.9656     -0.00000
    325       4.1262     -0.00000
    326       4.1323     -0.00000
    327       4.1329     -0.00000
    328       4.1356     -0.00000
    329       4.3000     -0.00000
    330       4.3030     -0.00000
    331       4.3078     -0.00000
    332       4.3110     -0.00000
    333       4.3831     -0.00000
    334       4.3875     -0.00000
    335       4.4638     -0.00000
    336       4.4674     -0.00000
    337       4.6363     -0.00000
    338       4.6401     -0.00000
    339       4.6443     -0.00000
    340       4.6591     -0.00000
    341       4.7379     -0.00000
    342       4.7415     -0.00000
    343       4.7435     -0.00000
    344       4.7457     -0.00000
    345       4.7789     -0.00000
    346       4.7818     -0.00000
    347       4.7851     -0.00000
    348       4.7873     -0.00000
    349       4.8747     -0.00000
    350       4.8837     -0.00000
    351       5.0416     -0.00000
    352       5.0463     -0.00000
    353       5.0488     -0.00000
    354       5.0528     -0.00000
    355       5.0553     -0.00000
    356       5.0589     -0.00000
    357       5.0619     -0.00000
    358       5.0638     -0.00000
    359       5.2190     -0.00000
    360       5.2272     -0.00000
    361       5.2605     -0.00000
    362       5.2628     -0.00000
    363       5.2645     -0.00000
    364       5.2665     -0.00000
    365       5.3001     -0.00000
    366       5.3058     -0.00000
    367       5.3132     -0.00000
    368       5.3159     -0.00000
    369       5.3663     -0.00000
    370       5.3733     -0.00000
    371       5.3844     -0.00000
    372       5.3851     -0.00000
    373       5.5282     -0.00000
    374       5.5515     -0.00000
    375       5.5563     -0.00000
    376       5.5627     -0.00000
    377       5.5692     -0.00000
    378       5.5730     -0.00000
    379       5.5763     -0.00000
    380       5.5793     -0.00000
    381       5.5797     -0.00000
    382       5.5865     -0.00000
    383       5.6201     -0.00000
    384       5.7323     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.904  26.377  -0.000   0.001  -0.000  -0.000   0.001  -0.000
 26.377  36.809  -0.000   0.001  -0.000  -0.001   0.001  -0.000
 -0.000  -0.000   4.251   0.000  -0.000   7.926   0.000  -0.000
  0.001   0.001   0.000   4.251  -0.000   0.000   7.926  -0.000
 -0.000  -0.000  -0.000  -0.000   4.251  -0.000  -0.000   7.925
 -0.000  -0.001   7.926   0.000  -0.000  14.786   0.000  -0.000
  0.001   0.001   0.000   7.926  -0.000   0.000  14.786  -0.000
 -0.000  -0.000  -0.000  -0.000   7.925  -0.000  -0.000  14.786
 total augmentation occupancy for first ion, spin component:           1
  5.526  -2.061  -0.000   0.001  -0.000  -0.001   0.001  -0.000
 -2.061   0.881   0.002  -0.006   0.001  -0.000   0.001  -0.000
 -0.000   0.002   2.902  -0.004  -0.000  -0.649   0.001  -0.000
  0.001  -0.006  -0.004   2.894   0.001   0.001  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.934  -0.000  -0.000  -0.654
 -0.001  -0.000  -0.649   0.001  -0.000   0.153  -0.000   0.000
  0.001   0.001   0.001  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23130.08689-32316.48616 22759.64568    63.00680   -28.56266   109.21540
  Hartree 30002.31463-24291.52590 29785.21099    39.27333   -30.34323    72.40651
  E(xc)   -2177.05462 -2175.45201 -2178.99929     0.09938     0.02566     0.12321
  Local  -60487.23216 49255.76502-60135.56389   -98.30877    61.45407  -177.61260
  n-local  2992.44861  3004.67088  2979.05883     0.75211     0.24410     0.87111
  augment  -404.68954  -397.25171  -382.00222    -0.20320    -0.17125    -0.13394
  Kinetic  6681.54335  6644.86243  6897.08251    -4.53600    -2.07731    -5.11155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -0.2318336    -13.0664338    -13.2163837      0.0836496      0.5693788     -0.2418588
  in kB       -0.1028336     -5.7958307     -5.8623434      0.0371042      0.2525573     -0.1072804
  external PRESSURE =      -3.9203359 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.439E-01 0.274E+02 0.153E+01   -.278E-01 -.274E+02 -.171E+01   -.280E-01 -.482E-01 0.145E+00   0.194E-05 0.379E-05 0.240E-04
   0.282E-01 -.158E+02 0.170E+01   -.149E-01 0.157E+02 -.151E+01   -.255E-01 0.377E-01 -.153E+00   0.100E-05 -.576E-05 0.562E-04
   0.160E-01 0.273E+02 0.149E+01   -.308E-02 -.273E+02 -.127E+01   -.277E-01 -.383E-01 -.176E+00   -.113E-04 0.227E-04 0.203E-05
   -.388E-02 -.163E+02 0.858E+00   0.171E-01 0.162E+02 -.106E+01   -.268E-01 0.536E-01 0.167E+00   -.724E-05 0.234E-04 0.607E-04
   0.340E+01 -.133E+03 -.922E+01   -.372E+01 0.132E+03 0.115E+02   0.322E+00 0.125E+01 -.241E+01   -.154E-03 -.124E-03 0.277E-03
   0.521E+01 0.148E+03 0.290E+02   -.546E+01 -.147E+03 -.315E+02   0.249E+00 -.120E+01 0.251E+01   -.179E-03 0.781E-03 -.425E-03
   0.552E+01 -.128E+03 0.354E+02   -.584E+01 0.127E+03 -.376E+02   0.307E+00 0.158E+01 0.239E+01   -.121E-03 -.116E-03 -.159E-03
   0.454E+01 0.149E+03 -.200E+02   -.496E+01 -.148E+03 0.222E+02   0.355E+00 -.127E+01 -.221E+01   -.213E-03 0.123E-02 0.490E-03
   0.114E+01 0.122E+03 0.117E+01   -.107E+01 -.122E+03 -.222E+01   -.409E-01 0.288E-01 0.792E+00   -.192E-04 -.890E-04 -.182E-03
   0.689E+00 -.113E+03 0.907E+01   -.633E+00 0.114E+03 -.791E+01   -.487E-01 -.200E-01 -.933E+00   -.186E-04 0.141E-03 -.824E-05
   0.114E+01 0.119E+03 0.597E+01   -.107E+01 -.119E+03 -.491E+01   -.970E-01 0.251E+00 -.728E+00   -.563E-04 -.268E-04 -.286E-04
   0.932E+00 -.115E+03 0.502E+00   -.875E+00 0.116E+03 -.158E+01   -.122E+00 -.168E+00 0.770E+00   -.355E-04 0.131E-03 -.105E-03
   -.271E+00 -.594E+02 0.114E+01   0.246E+00 0.596E+02 -.153E+01   -.311E-02 -.513E+00 0.628E+00   0.516E-05 -.111E-04 -.160E-04
   -.233E+00 0.723E+02 0.371E+01   0.204E+00 -.724E+02 -.340E+01   -.457E-02 0.413E+00 -.522E+00   0.344E-05 -.974E-04 -.147E-04
   -.272E+00 -.581E+02 0.513E+01   0.272E+00 0.582E+02 -.477E+01   -.215E-01 -.389E+00 -.544E+00   -.251E-04 -.493E-04 -.432E-04
   -.251E+00 0.729E+02 -.109E+01   0.238E+00 -.730E+02 0.752E+00   -.160E-01 0.320E+00 0.492E+00   -.314E-04 -.148E-03 0.171E-04
   0.770E-02 0.271E+02 -.759E+00   -.678E-02 -.271E+02 0.561E+00   -.180E-01 -.289E-01 0.161E+00   -.653E-06 -.666E-05 -.655E-04
   0.466E-01 -.141E+02 0.122E+00   -.286E-01 0.141E+02 0.756E-01   -.294E-01 0.432E-01 -.157E+00   0.197E-05 -.504E-04 -.391E-04
   -.151E-01 0.272E+02 -.130E+01   0.237E-01 -.271E+02 0.148E+01   -.238E-01 -.524E-01 -.143E+00   -.786E-05 -.175E-04 -.621E-04
   -.179E-01 -.142E+02 0.965E+00   0.272E-01 0.142E+02 -.118E+01   -.246E-01 0.304E-01 0.170E+00   -.851E-05 -.635E-04 -.295E-04
   0.407E+01 -.121E+03 -.311E+02   -.434E+01 0.120E+03 0.332E+02   0.352E+00 0.143E+01 -.220E+01   -.127E-03 0.616E-04 0.193E-03
   0.518E+01 0.137E+03 0.250E+02   -.543E+01 -.136E+03 -.273E+02   0.321E+00 -.135E+01 0.235E+01   -.157E-03 0.199E-03 -.169E-03
   0.504E+01 -.128E+03 0.135E+02   -.528E+01 0.127E+03 -.158E+02   0.330E+00 0.148E+01 0.231E+01   -.115E-03 -.298E-03 -.189E-03
   0.519E+01 0.139E+03 -.212E+02   -.551E+01 -.138E+03 0.234E+02   0.409E+00 -.135E+01 -.227E+01   -.930E-04 0.239E-03 0.188E-03
   0.533E+00 0.117E+03 -.446E+01   -.500E+00 -.118E+03 0.339E+01   -.927E-02 0.189E+00 0.763E+00   -.288E-04 -.113E-03 -.520E-05
   0.512E+00 -.103E+03 0.335E+01   -.494E+00 0.103E+03 -.221E+01   0.230E-01 -.256E+00 -.789E+00   -.115E-04 0.225E-03 0.113E-03
   0.478E+00 0.119E+03 -.893E+00   -.421E+00 -.119E+03 0.191E+01   -.464E-01 0.159E+00 -.691E+00   -.343E-04 -.126E-03 0.800E-04
   0.793E+00 -.103E+03 0.209E+00   -.702E+00 0.104E+03 -.139E+01   -.965E-01 -.269E+00 0.802E+00   -.545E-04 0.158E-03 -.385E-04
   -.311E+00 -.569E+02 -.360E+01   0.284E+00 0.570E+02 0.328E+01   -.125E-01 -.387E+00 0.510E+00   0.225E-05 0.512E-04 0.313E-04
   -.278E+00 0.701E+02 0.219E+01   0.263E+00 -.702E+02 -.189E+01   -.160E-01 0.376E+00 -.485E+00   0.284E-05 0.254E-04 -.229E-04
   -.385E+00 -.580E+02 -.876E+00   0.373E+00 0.581E+02 0.119E+01   -.161E-01 -.389E+00 -.507E+00   -.221E-04 0.101E-03 0.109E-04
   -.317E+00 0.704E+02 -.632E+00   0.295E+00 -.705E+02 0.317E+00   -.129E-01 0.377E+00 0.487E+00   -.302E-04 0.610E-04 -.624E-05
   0.616E-01 0.274E+02 -.933E+00   -.451E-01 -.274E+02 0.736E+00   -.294E-01 -.452E-01 0.171E+00   0.188E-05 -.499E-04 0.291E-04
   0.107E-01 -.158E+02 -.169E+01   -.597E-02 0.157E+02 0.188E+01   -.203E-01 0.353E-01 -.157E+00   0.201E-05 0.570E-04 -.151E-05
   0.103E-01 0.274E+02 -.343E-01   0.122E-02 -.273E+02 0.243E+00   -.262E-01 -.175E-01 -.169E+00   -.620E-05 -.485E-04 0.585E-04
   -.137E-01 -.153E+02 -.196E+01   0.293E-01 0.152E+02 0.178E+01   -.288E-01 0.481E-01 0.158E+00   -.429E-05 0.370E-04 -.301E-04
   0.469E+01 -.143E+03 -.320E+02   -.497E+01 0.143E+03 0.342E+02   0.360E+00 0.131E+01 -.222E+01   -.873E-05 0.608E-04 -.236E-03
   0.523E+01 0.148E+03 0.170E+02   -.549E+01 -.147E+03 -.192E+02   0.347E+00 -.123E+01 0.223E+01   -.548E-06 -.168E-03 0.232E-03
   0.525E+01 -.147E+03 0.228E+02   -.550E+01 0.146E+03 -.250E+02   0.339E+00 0.135E+01 0.232E+01   -.690E-04 -.431E-03 -.239E-03
   0.516E+01 0.144E+03 -.318E+02   -.545E+01 -.143E+03 0.341E+02   0.355E+00 -.132E+01 -.232E+01   -.358E-04 0.193E-03 0.135E-03
   0.105E+01 0.124E+03 -.492E+01   -.994E+00 -.125E+03 0.382E+01   -.389E-01 0.241E+00 0.779E+00   -.304E-05 -.229E-03 0.562E-04
   0.420E+00 -.111E+03 -.306E+01   -.382E+00 0.112E+03 0.418E+01   -.246E-01 -.280E+00 -.799E+00   -.526E-05 0.297E-03 0.214E-04
   0.107E+01 0.123E+03 0.277E+01   -.967E+00 -.124E+03 -.166E+01   -.748E-01 0.319E+00 -.701E+00   -.589E-04 -.167E-03 0.990E-04
   0.279E+00 -.109E+03 -.903E+01   -.253E+00 0.110E+03 0.795E+01   0.176E-02 -.189E+00 0.738E+00   -.346E-04 0.273E-03 0.234E-05
   -.277E+00 -.622E+02 -.390E+01   0.263E+00 0.623E+02 0.358E+01   -.174E-01 -.363E+00 0.510E+00   0.232E-05 0.159E-03 0.312E-04
   -.297E+00 0.722E+02 -.972E-01   0.262E+00 -.723E+02 0.385E+00   -.104E-01 0.365E+00 -.476E+00   -.108E-05 -.129E-03 0.144E-05
   -.263E+00 -.626E+02 0.186E+01   0.259E+00 0.627E+02 -.153E+01   -.166E-01 -.413E+00 -.550E+00   -.116E-04 0.119E-03 -.149E-04
   -.362E+00 0.715E+02 -.408E+01   0.337E+00 -.716E+02 0.377E+01   -.780E-02 0.369E+00 0.517E+00   -.141E-04 -.818E-04 0.189E-04
   -.414E-01 0.274E+02 0.154E+01   0.476E-01 -.273E+02 -.173E+01   -.231E-01 -.324E-01 0.150E+00   -.222E-05 0.254E-04 0.283E-04
   -.255E-01 -.159E+02 0.169E+01   0.340E-01 0.158E+02 -.150E+01   -.233E-01 0.491E-01 -.156E+00   -.387E-06 -.153E-04 0.524E-04
   -.143E-01 0.274E+02 0.146E+01   0.232E-01 -.273E+02 -.128E+01   -.233E-01 -.324E-01 -.161E+00   0.128E-04 0.284E-04 -.882E-06
   0.627E-02 -.162E+02 0.883E+00   0.218E-02 0.162E+02 -.107E+01   -.221E-01 0.328E-01 0.154E+00   0.795E-05 0.216E-04 0.606E-04
   0.543E+01 -.134E+03 -.102E+02   -.558E+01 0.133E+03 0.123E+02   0.185E+00 0.152E+01 -.217E+01   0.177E-03 0.578E-03 -.173E-03
   0.408E+01 0.148E+03 0.299E+02   -.422E+01 -.147E+03 -.320E+02   0.261E+00 -.143E+01 0.218E+01   0.203E-03 -.237E-03 0.188E-03
   0.345E+01 -.124E+03 0.332E+02   -.369E+01 0.123E+03 -.354E+02   0.406E+00 0.119E+01 0.231E+01   0.693E-04 0.554E-03 0.496E-04
   0.305E+01 0.150E+03 -.183E+02   -.333E+01 -.149E+03 0.205E+02   0.400E+00 -.117E+01 -.226E+01   -.218E-04 0.669E-03 0.327E-03
   0.131E+00 0.120E+03 0.109E+01   -.789E-01 -.121E+03 -.213E+01   -.238E-01 0.431E+00 0.689E+00   0.209E-04 -.131E-03 -.146E-03
   0.432E+00 -.112E+03 0.877E+01   -.384E+00 0.113E+03 -.766E+01   -.200E-01 -.531E+00 -.827E+00   0.221E-04 0.160E-03 -.406E-04
   -.402E+00 0.120E+03 0.605E+01   0.359E+00 -.120E+03 -.504E+01   0.116E+00 0.206E+00 -.647E+00   0.529E-04 -.103E-03 -.543E-04
   -.163E+00 -.116E+03 0.477E+00   0.140E+00 0.116E+03 -.154E+01   0.122E+00 -.177E+00 0.743E+00   0.326E-04 0.176E-03 -.822E-04
   -.413E+00 -.597E+02 0.161E+01   0.389E+00 0.598E+02 -.191E+01   -.108E-01 -.316E+00 0.464E+00   -.133E-05 -.503E-04 -.711E-05
   -.469E+00 0.725E+02 0.354E+01   0.454E+00 -.726E+02 -.326E+01   -.194E-01 0.270E+00 -.431E+00   -.142E-05 -.445E-04 -.350E-04
   -.309E+00 -.583E+02 0.474E+01   0.288E+00 0.584E+02 -.447E+01   -.173E-01 -.298E+00 -.451E+00   0.253E-04 -.578E-04 -.550E-04
   -.398E+00 0.731E+02 -.718E+00   0.383E+00 -.731E+02 0.474E+00   -.208E-01 0.296E+00 0.426E+00   0.311E-04 -.136E-03 0.275E-04
   -.841E-02 0.272E+02 -.741E+00   0.266E-01 -.271E+02 0.562E+00   -.308E-01 -.319E-01 0.150E+00   0.159E-05 0.840E-05 -.622E-04
   -.432E-01 -.142E+02 0.948E-01   0.473E-01 0.141E+02 0.880E-01   -.203E-01 0.475E-01 -.152E+00   -.160E-05 -.667E-04 -.428E-04
   0.209E-01 0.272E+02 -.129E+01   -.430E-02 -.272E+02 0.148E+01   -.280E-01 -.297E-01 -.155E+00   0.824E-05 -.185E-04 -.619E-04
   0.232E-01 -.143E+02 0.100E+01   -.107E-01 0.143E+02 -.118E+01   -.253E-01 0.535E-01 0.148E+00   0.969E-05 -.701E-04 -.260E-04
   0.664E+01 -.123E+03 -.294E+02   -.683E+01 0.122E+03 0.316E+02   0.281E+00 0.149E+01 -.222E+01   0.205E-03 0.754E-03 -.212E-03
   0.623E+01 0.138E+03 0.242E+02   -.638E+01 -.137E+03 -.265E+02   0.227E+00 -.138E+01 0.235E+01   0.233E-03 -.719E-03 0.366E-03
   0.546E+01 -.124E+03 0.117E+02   -.574E+01 0.123E+03 -.139E+02   0.385E+00 0.135E+01 0.229E+01   0.144E-04 0.136E-03 -.100E-03
   0.552E+01 0.136E+03 -.183E+02   -.578E+01 -.135E+03 0.204E+02   0.400E+00 -.111E+01 -.223E+01   0.135E-04 -.251E-03 0.769E-04
   0.317E+00 0.118E+03 -.409E+01   -.307E+00 -.118E+03 0.308E+01   0.175E-01 0.233E+00 0.671E+00   0.354E-04 -.150E-03 0.344E-04
   0.124E+00 -.103E+03 0.256E+01   -.132E+00 0.104E+03 -.152E+01   0.292E-01 -.337E+00 -.651E+00   0.188E-04 0.238E-03 0.963E-04
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 -----------------------------------------------------------------------------------------------
   0.669E+03 0.116E+01 -.221E+01   0.234E-12 0.782E-13 -.284E-12   -.669E+03 -.975E+00 0.225E+01   -.755E-03 0.180E-02 -.117E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.011353      0.017473     -0.032833
      0.00000     12.39458      3.05075        -0.011575     -0.015742      0.038067
      1.93346     10.46111      5.78509        -0.014310      0.004979      0.037675
      1.93346     12.39458      1.68358        -0.013087     -0.003412     -0.039626
     -0.03141     18.06996      4.43868         0.006048      0.405033     -0.142942
     -0.02415      4.76078      3.02701        -0.003220     -0.280856      0.077037
      1.90397     18.05705      5.77565        -0.005774      0.559555      0.177294
      1.90947      4.79459      1.68313        -0.060506     -0.433922     -0.012755
     -0.04819      6.66457      4.44188         0.026275     -0.343146     -0.255318
     -0.04376     16.17625      3.01909         0.007511      0.365513      0.231365
      1.88419      6.66135      5.75341        -0.023877     -0.149152      0.341265
      1.89262     16.18928      1.71384        -0.064666      0.200400     -0.304810
      0.00000     14.32804      4.41792        -0.028127     -0.354297      0.239801
      0.00000      8.52765      3.05075        -0.032658      0.307310     -0.216548
      1.93346     14.32804      5.78509        -0.020999     -0.321569     -0.186251
      1.93346      8.52765      1.68358        -0.029212      0.275681      0.155792
      0.00000     10.46111      9.88659        -0.016587      0.005423     -0.037181
      0.00000     12.39458      8.51942        -0.010888     -0.009891      0.040420
      1.93346     10.46111     11.25376        -0.014683      0.008223      0.036338
      1.93346     12.39458      7.15225        -0.014786     -0.011207     -0.043773
     -0.04681     18.07692      9.89180         0.083067      0.481316     -0.063925
     -0.04939      4.77038      8.51193         0.067301     -0.397788      0.108350
      1.88598     18.08298     11.24168         0.086992      0.458459      0.098797
      1.88045      4.77034      7.16560         0.092968     -0.413207     -0.123776
     -0.04636      6.66694      9.92025         0.024394     -0.229500     -0.311815
     -0.04682     16.18852      8.48577         0.042403      0.154189      0.344880
      1.88756      6.66381     11.22249         0.011011     -0.215483      0.326431
      1.89321     16.17830      7.19665        -0.004229      0.212759     -0.374524
      0.00000     14.32804      9.88659        -0.039231     -0.293598      0.192964
      0.00000      8.52765      8.51942        -0.030939      0.292193     -0.183240
      1.93346     14.32804     11.25376        -0.026715     -0.285310     -0.196126
      1.93346      8.52765      7.15225        -0.034266      0.270867      0.171713
      0.00000     10.46111     15.35526        -0.012461      0.003992     -0.024995
      0.00000     12.39458     13.98809        -0.015123     -0.007519      0.035518
      1.93346     10.46111      0.31642        -0.014218      0.021383      0.038852
      1.93346     12.39458     12.62092        -0.012662     -0.011264     -0.024784
     -0.04900     18.07346     15.36084         0.080350      0.428590     -0.075647
     -0.05048      4.76743     13.97696         0.088120     -0.364684      0.038794
      1.88288     18.08041      0.30036         0.092201      0.417330      0.120586
      1.88397      4.76629     12.63199         0.068871     -0.401452     -0.090512
     -0.05189      6.66106     15.38399         0.017161     -0.182275     -0.324340
     -0.04291     16.18589     13.94989         0.013302      0.186749      0.327609
      1.88808      6.67502      0.26532         0.027566     -0.171865      0.406635
      1.89044     16.19062     12.65195         0.028116      0.191989     -0.335511
      0.00000     14.32804     15.35526        -0.030817     -0.292314      0.195217
      0.00000      8.52765     13.98809        -0.045611      0.278968     -0.188259
      1.93346     14.32804      0.31642        -0.019888     -0.283783     -0.211874
      1.93346      8.52765     12.62092        -0.031914      0.263056      0.208184
      3.86693     10.46111      4.41792        -0.016330      0.019056     -0.035870
      3.86693     12.39458      3.05075        -0.014334     -0.006592      0.035400
      5.80039     10.46111      5.78509        -0.013874      0.003900      0.026357
      5.80039     12.39458      1.68358        -0.013134     -0.004684     -0.030051
      3.82674     18.06705      4.42265         0.029764      0.487540     -0.077220
      3.82491      4.77991      3.05192         0.119417     -0.421874      0.000260
      5.75374     18.07959      5.76161         0.171711      0.435400      0.100431
      5.75461      4.75902      1.70225         0.129340     -0.365056      0.005939
      3.81855      6.66244      4.45929         0.028460     -0.101828     -0.350634
      3.81982     16.19441      3.01639         0.029221      0.036196      0.287735
      5.75258      6.65666      5.75309         0.073715     -0.162184      0.362675
      5.74973     16.19096      1.71708         0.099636      0.201401     -0.322457
      3.86693     14.32804      4.41792        -0.034855     -0.245310      0.162773
      3.86693      8.52765      3.05075        -0.034060      0.235322     -0.150059
      5.80039     14.32804      5.78509        -0.037584     -0.257786     -0.180414
      5.80039      8.52765      1.68358        -0.034919      0.247974      0.181915
      3.86693     10.46111      9.88659        -0.012089      0.003790     -0.029627
      3.86693     12.39458      8.51942        -0.015722     -0.002875      0.030536
      5.80039     10.46111     11.25376        -0.010893      0.004224      0.033179
      5.80039     12.39458      7.15225        -0.012249     -0.004468     -0.027609
      3.81908     18.08666      9.89285         0.089595      0.479296     -0.045294
      3.81185      4.76176      8.51614         0.084151     -0.382280      0.088601
      5.75218     18.08715     11.23899         0.109277      0.445298      0.077271
      5.74432      4.76581      7.17398         0.138111     -0.427634     -0.103376
      3.81858      6.66177      9.92049         0.028276     -0.193973     -0.340247
      3.82735     16.19906      8.48554         0.022298      0.075883      0.385191
      5.75203      6.66250     11.22176         0.042953     -0.215625      0.321669
      5.75716     16.19456      7.18540         0.020551      0.193843     -0.373040
      3.86693     14.32804      9.88659        -0.020027     -0.228440      0.164864
      3.86693      8.52765      8.51942        -0.035579      0.253575     -0.171565
      5.80039     14.32804     11.25376        -0.038971     -0.274341     -0.182459
      5.80039      8.52765      7.15225        -0.032134      0.238017      0.162725
      3.86693     10.46111     15.35526        -0.015406      0.003402     -0.022802
      3.86693     12.39458     13.98809        -0.012387     -0.000701      0.030190
      5.80039     10.46111      0.31642        -0.014101      0.010556      0.019268
      5.80039     12.39458     12.62092        -0.012744     -0.007760     -0.021203
      3.81777     18.08004     15.36396         0.091950      0.419043     -0.073571
      3.81648      4.76706     13.98078         0.098632     -0.376114      0.028215
      5.75217     18.08195      0.29903         0.111689      0.415359      0.121124
      5.74735      4.76648     12.63410         0.101599     -0.393491     -0.085430
      3.82871      6.65938     15.38954        -0.013986     -0.133138     -0.393410
      3.82309     16.19181     13.95253         0.007087      0.151245      0.342881
      5.75400      6.65492      0.29071         0.061609     -0.194361      0.320335
      5.75466     16.19322     12.65305         0.044214      0.198658     -0.348113
      3.86693     14.32804     15.35526        -0.030273     -0.278845      0.177867
      3.86693      8.52765     13.98809        -0.010846      0.247322     -0.170241
      5.80039     14.32804      0.31642        -0.043297     -0.260940     -0.197814
      5.80039      8.52765     12.62092        -0.038584      0.273535      0.190830
      7.30406     24.95605      8.62935        -0.673069      0.040588      0.113204
      0.11812      3.26933      3.83265         0.118528      0.255144     -0.106758
      2.04129      3.30860      0.87526        -0.487038     -0.290134     -0.211843
      0.11359      3.29154      9.34089        -0.353782      0.019096      0.022780
      2.03530      3.30287      6.32089        -0.307603     -0.040741     -0.028396
      0.10560      3.29039     14.80071        -0.356580     -0.038138      0.065150
      2.03922      3.28067     11.81794        -0.314532      0.024996     -0.059622
      3.95961      3.28973      3.85823        -0.382263     -0.021885      0.114256
      5.87734      3.25421      0.92483        -0.349417      0.008001     -0.173688
      3.96921      3.27587      9.33131        -0.428540      0.010419      0.100262
      5.90535      3.27374      6.37853        -0.368250      0.017520     -0.102232
      3.97581      3.28158     14.79277        -0.441700     -0.049485      0.148180
      5.90270      3.27616     11.83295        -0.319387      0.015549     -0.093956
      0.10650     19.56103      3.63062        -0.220197     -0.044879     -0.008882
      2.05591     19.54434      6.59200        -0.192631     -0.008067      0.052737
      0.11076     19.54652      9.04823        -0.306263      0.002425      0.002775
      2.04475     19.56450     12.06771        -0.327002     -0.041884      0.026017
      0.10167     19.55613     14.54266        -0.352988      0.023097     -0.069676
      2.03464     19.56201      1.12297        -0.310846     -0.023786      0.036849
      3.95936     19.55172      3.60739        -0.359209      0.041649     -0.120255
      5.87938     19.59461      6.52370        -0.413822     -0.073315      0.191847
      3.97100     19.57841      9.08356        -0.445251     -0.022191     -0.162144
      5.90231     19.58383     12.03922        -0.368295     -0.067925      0.088691
      3.96928     19.56574     14.54876        -0.448373      0.026898     -0.127777
      5.91358     19.57342      1.09844        -0.358526     -0.046009      0.068635
      7.01635      2.81410      4.02966        -0.158941      0.028829      0.128914
      1.20433      2.84974      0.60925         0.530594      0.530495      0.109737
      7.00861      2.85423      9.61046         0.273920      0.293798      0.002593
      1.20454      2.85675      6.04136         0.234958      0.334890      0.015764
      7.00206      2.86422     15.09162         0.271139      0.280894     -0.014355
      1.20698      2.86890     11.49228         0.248761      0.310312      0.017705
      3.11582      2.89599      4.18198         0.330567      0.306266     -0.016491
      5.04434      2.88923      0.54441         0.316978      0.291732      0.063046
      3.13120      2.87367      9.66187         0.353892      0.324724     -0.044995
      5.08325      2.88448      6.00046         0.288629      0.307272      0.050054
      3.13648      2.88168     15.12370         0.358656      0.321770     -0.046919
      5.07496      2.87427     11.48462         0.246748      0.297826      0.026254
      7.00124     20.01283      3.39576         0.214190     -0.280968     -0.009884
      1.24218     20.00345      6.89764         0.191529     -0.398381     -0.057049
      7.01358     20.00927      8.80209         0.246387     -0.304822      0.001837
      1.21269     19.99719     12.36511         0.256560     -0.329334     -0.021166
      6.99846     19.97280     14.23449         0.294737     -0.308291      0.025229
      1.19786     19.98478      1.41931         0.228807     -0.293524     -0.002876
      3.12037     19.95365      3.28096         0.330131     -0.336995      0.045401
      5.04984     19.93261      6.93812         0.343767     -0.266355     -0.090943
      3.13525     19.95457      8.71368         0.394410     -0.331030      0.087478
      5.06716     19.96479     12.39751         0.297848     -0.288045     -0.041901
      3.12747     19.95884     14.21464         0.382224     -0.326637      0.047854
      5.08420     19.96866      1.45160         0.271532     -0.285581     -0.026176
      6.37957     27.04100     10.53098         0.016854      0.304252     -0.258366
      5.62182     26.03812     11.76542        -0.135316      0.020505     -0.011554
      7.37050     26.29014     11.78752         0.153318     -0.131196      0.004986
      7.16414     23.40368     11.68308         0.212212      0.086499      0.045582
      5.47279     23.91113     11.69540        -0.185373      0.002171      0.033220
      6.07263     22.89024     10.39265        -0.024465     -0.268081     -0.281786
      6.12434     27.18567      7.08622         0.031655     -0.247687     -0.029606
      6.70711     26.49455      5.55319        -0.095710     -0.188367      0.206917
      5.02479     26.25123      6.04755        -0.259293      0.025783      0.040938
      4.87967     24.13455      5.98254        -0.255588      0.007176      0.033945
      6.51350     23.69070      5.47041        -0.011947      0.177367      0.149194
      5.83449     22.99649      6.95814         0.076962      0.279676     -0.038891
      0.43457     26.15196      8.60873         0.129038      0.286008     -0.022693
      0.29361     23.67067      8.52980         0.057633     -0.279622     -0.041545
      6.62190     24.94904     10.25367        -0.071326     -0.210161      0.367251
      6.38526     25.06204      7.13221        -0.090521     -0.084246      0.186410
      6.50638     26.13253     11.11669         0.064529     -0.247582     -0.311321
      6.33224     23.72890     11.03596         0.147072      0.416441     -0.461538
      6.05043     26.29125      6.43669         0.535115      0.742765      0.079000
      5.88899     23.93135      6.36294         0.390011     -0.765221      0.180644
 -----------------------------------------------------------------------------------
    total drift:                               -0.085654      0.182772      0.024845


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -898.7805054551 eV

  energy  without entropy=     -898.8091519713  energy(sigma->0) =     -898.79005429
 
 d Force = 0.4350907E+00[ 0.324E+00, 0.546E+00]  d Energy = 0.4336907E+00 0.140E-02
 d Force = 0.2262498E+02[ 0.232E+02, 0.221E+02]  d Ewald  = 0.2261243E+02 0.126E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.433691  1 .order   -0.435091   -0.546444   -0.323738
  (g-gl).g = 0.115E+01      g.g   = 0.269E+01  gl.gl    = 0.218E+01
 g(Force)  = 0.269E+01   g(Stress)= 0.000E+00 ortho     = 0.174E+00
 gamma     =   0.52533
 trial     =   0.19643
 opt step  =   0.51319  (harmonic =   0.48198) maximal distance =0.09005311
 next E    =  -899.035658   (d E  =  -0.68884)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.6782431E-02  (-0.6343917E+01)
 number of electron     595.9999884 magnetization 
 augmentation part       -4.7955116 magnetization 

  free energy =  -0.898773714454E+03  energy without entropy=  -0.898803558328E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2583088E+00  (-0.2745405E+00)
 number of electron     595.9999882 magnetization 
 augmentation part       -4.7390813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8762
  0.8762

  free energy =  -0.899032023212E+03  energy without entropy=  -0.899059542363E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.3441319E-02  (-0.9156809E-02)
 number of electron     595.9999882 magnetization 
 augmentation part       -4.7687184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2328
  1.2328  1.2328

  free energy =  -0.899028581892E+03  energy without entropy=  -0.899056793852E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3480751E-02  (-0.2882910E-02)
 number of electron     595.9999882 magnetization 
 augmentation part       -4.7776353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2916
  2.0128  1.0183  0.8438

  free energy =  -0.899032062643E+03  energy without entropy=  -0.899058919372E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.1532641E-02  (-0.1823692E-02)
 number of electron     595.9999882 magnetization 
 augmentation part       -4.7778471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2377
  2.3880  1.0229  1.0229  0.5171

  free energy =  -0.899033595284E+03  energy without entropy=  -0.899063023161E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1801526E-03  (-0.3238429E-03)
 number of electron     595.9999882 magnetization 
 augmentation part       -4.7784769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2156
  2.4719  1.1243  1.1243  0.8692  0.4882

  free energy =  -0.899033415132E+03  energy without entropy=  -0.899061041964E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.3062386E-03  (-0.8203924E-04)
 number of electron     595.9999882 magnetization 
 augmentation part       -4.7820156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2487
  2.5114  1.3452  1.3452  0.9021  0.9021  0.4861

  free energy =  -0.899033721370E+03  energy without entropy=  -0.899061421184E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.2895097E-03  (-0.3895626E-04)
 number of electron     595.9999882 magnetization 
 augmentation part       -4.7809125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2495
  2.6193  1.5079  1.5079  0.8767  0.8767  0.8707  0.4874

  free energy =  -0.899034010880E+03  energy without entropy=  -0.899061733984E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.2061749E-03  (-0.8773315E-05)
 number of electron     595.9999882 magnetization 
 augmentation part       -4.7803562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2583
  2.6708  2.0187  0.9505  0.9505  1.1279  0.9299  0.9299  0.4884

  free energy =  -0.899034217055E+03  energy without entropy=  -0.899061880854E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1476815E-03  (-0.9404487E-05)
 number of electron     595.9999882 magnetization 
 augmentation part       -4.7802140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2233
  2.7166  2.0169  0.9098  0.9098  1.0923  1.0923  0.4886  0.8916  0.8916

  free energy =  -0.899034364736E+03  energy without entropy=  -0.899062053173E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.9680720E-04  (-0.1157561E-05)
 number of electron     595.9999882 magnetization 
 augmentation part       -4.7800889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3103
  2.6709  2.3775  1.4706  1.4706  0.9419  0.9419  0.4885  0.9497  0.8958  0.8958

  free energy =  -0.899034461543E+03  energy without entropy=  -0.899062145651E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1197069E-03  (-0.2003090E-05)
 number of electron     595.9999882 magnetization 
 augmentation part       -4.7798759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3189
  2.9060  2.4136  1.7865  0.9116  0.9116  0.4885  1.0256  1.0256  1.1775  0.9972
  0.8644

  free energy =  -0.899034581250E+03  energy without entropy=  -0.899062253446E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.5584965E-04  (-0.1220076E-05)
 number of electron     595.9999882 magnetization 
 augmentation part       -4.7799981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3489
  3.1211  2.4288  1.5573  1.5573  0.9323  0.9323  1.2175  1.2175  0.4885  0.9779
  0.8781  0.8781

  free energy =  -0.899034637100E+03  energy without entropy=  -0.899062297323E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.2410810E-04  (-0.4830814E-06)
 number of electron     595.9999882 magnetization 
 augmentation part       -4.7801457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3880
  3.6828  2.5916  1.6601  1.6601  1.1901  1.1901  0.9309  0.9309  0.4885  1.0093
  0.8762  0.9163  0.9163

  free energy =  -0.899034661208E+03  energy without entropy=  -0.899062317062E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.1791062E-04  (-0.4509497E-06)
 number of electron     595.9999882 magnetization 
 augmentation part       -4.7801888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4112
  4.1443  2.5964  1.6795  1.6795  1.2155  1.2155  0.9276  0.9276  0.4885  1.1387
  0.9903  0.9903  0.8817  0.8817

  free energy =  -0.899034679119E+03  energy without entropy=  -0.899062334122E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(  16)  ---------------------------------------



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.9399628E-05  (-0.3809843E-06)
 number of electron     595.9999882 magnetization 
 augmentation part       -4.7801888 magnetization 

  free energy =  -0.899034688518E+03  energy without entropy=  -0.899062343877E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.4502       2 -87.4506       3 -87.4450       4 -87.4483       5 -87.6266
       6 -87.6273       7 -87.6198       8 -87.5979       9 -87.3534      10 -87.3472
      11 -87.3422      12 -87.3471      13 -87.4433      14 -87.4465      15 -87.4431
      16 -87.4439      17 -87.4448      18 -87.4483      19 -87.4499      20 -87.4451
      21 -87.6557      22 -87.6379      23 -87.6472      24 -87.6333      25 -87.3524
      26 -87.3609      27 -87.3552      28 -87.3496      29 -87.4429      30 -87.4373
      31 -87.4452      32 -87.4342      33 -87.4498      34 -87.4484      35 -87.4455
      36 -87.4500      37 -87.6359      38 -87.6440      39 -87.6380      40 -87.6470
      41 -87.3579      42 -87.3574      43 -87.3434      44 -87.3576      45 -87.4454
      46 -87.4435      47 -87.4390      48 -87.4456      49 -87.4499      50 -87.4512
      51 -87.4517      52 -87.4532      53 -87.6145      54 -87.6156      55 -87.6251
      56 -87.6317      57 -87.3438      58 -87.3395      59 -87.3540      60 -87.3531
      61 -87.4485      62 -87.4501      63 -87.4551      64 -87.4538      65 -87.4500
      66 -87.4521      67 -87.4458      68 -87.4541      69 -87.6552      70 -87.6443
      71 -87.6625      72 -87.6319      73 -87.3565      74 -87.3639      75 -87.3599
      76 -87.3710      77 -87.4469      78 -87.4439      79 -87.4438      80 -87.4412
      81 -87.4507      82 -87.4481      83 -87.4541      84 -87.4480      85 -87.6397
      86 -87.6530      87 -87.6324      88 -87.6415      89 -87.3584      90 -87.3605
      91 -87.3701      92 -87.3711      93 -87.4430      94 -87.4440      95 -87.4428
      96 -87.4390      97 -86.8024      98 -74.5770      99 -74.5223     100 -74.5327
     101 -74.5075     102 -74.5244     103 -74.5000     104 -74.5047     105 -74.5296
     106 -74.5032     107 -74.4693     108 -74.5234     109 -74.4959     110 -74.5064
     111 -74.4641     112 -74.5213     113 -74.4993     114 -74.4883     115 -74.4958
     116 -74.4773     117 -74.4576     118 -74.4995     119 -74.5031     120 -74.4817
     121 -74.4668     122 -38.5844     123 -38.1976     124 -38.5205     125 -38.4466
     126 -38.7045     127 -38.4968     128 -38.6165     129 -38.3730     130 -38.7271
     131 -38.4576     132 -38.7920     133 -38.5300     134 -38.5484     135 -38.4189
     136 -38.6224     137 -38.4578     138 -38.6638     139 -38.5094     140 -38.6708
     141 -38.5131     142 -38.6885     143 -38.5022     144 -38.7519     145 -38.5267
     146 -35.4139     147 -35.2390     148 -35.1374     149 -35.1195     150 -35.2061
     151 -35.3272     152 -35.5504     153 -35.2206     154 -35.1087     155 -35.0892
     156 -35.1755     157 -35.5150     158 -33.9916     159 -33.9875     160 -66.4508
     161 -66.5361     162 -52.5602     163 -52.5366     164 -52.6230     165 -52.6040
 
 
 
 E-fermi :   1.7257     XC(G=0):  -6.8173     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9130      2.00000
      2     -18.8974      2.00000
      3     -18.8568      2.00000
      4     -18.8496      2.00000
      5     -18.8400      2.00000
      6     -18.8317      2.00000
      7     -18.7853      2.00000
      8     -18.7516      2.00000
      9     -18.7463      2.00000
     10     -18.7366      2.00000
     11     -18.7331      2.00000
     12     -18.7121      2.00000
     13     -18.6912      2.00000
     14     -18.6809      2.00000
     15     -18.6761      2.00000
     16     -18.6638      2.00000
     17     -18.6609      2.00000
     18     -18.6587      2.00000
     19     -18.6515      2.00000
     20     -18.6416      2.00000
     21     -18.6180      2.00000
     22     -18.6059      2.00000
     23     -18.5637      2.00000
     24     -18.5529      2.00000
     25     -15.7210      2.00000
     26     -15.5179      2.00000
     27     -10.8149      2.00000
     28     -10.7682      2.00000
     29     -10.1282      2.00000
     30      -9.8570      2.00000
     31      -9.6603      2.00000
     32      -9.6591      2.00000
     33      -9.4137      2.00000
     34      -9.4093      2.00000
     35      -9.3239      2.00000
     36      -9.2943      2.00000
     37      -8.9142      2.00000
     38      -8.9071      2.00000
     39      -8.6972      2.00000
     40      -8.6726      2.00000
     41      -8.4553      2.00000
     42      -8.4468      2.00000
     43      -8.2792      2.00000
     44      -8.2755      2.00000
     45      -8.2370      2.00000
     46      -8.2289      2.00000
     47      -8.1709      2.00000
     48      -8.1627      2.00000
     49      -8.0863      2.00000
     50      -8.0078      2.00000
     51      -8.0025      2.00000
     52      -7.9968      2.00000
     53      -7.9937      2.00000
     54      -7.9905      2.00000
     55      -7.9788      2.00000
     56      -7.9372      2.00000
     57      -7.9342      2.00000
     58      -7.8967      2.00000
     59      -7.8916      2.00000
     60      -7.8826      2.00000
     61      -7.8744      2.00000
     62      -7.8581      2.00000
     63      -7.8522      2.00000
     64      -7.6363      2.00000
     65      -7.6094      2.00000
     66      -7.5670      2.00000
     67      -7.5605      2.00000
     68      -7.5446      2.00000
     69      -7.5388      2.00000
     70      -7.4347      2.00000
     71      -7.2480      2.00000
     72      -7.2247      2.00000
     73      -7.1916      2.00000
     74      -7.1865      2.00000
     75      -7.1777      2.00000
     76      -7.1747      2.00000
     77      -6.8863      2.00000
     78      -6.8699      2.00000
     79      -6.8630      2.00000
     80      -6.8570      2.00000
     81      -6.8378      2.00000
     82      -6.8340      2.00000
     83      -6.7424      2.00000
     84      -6.6686      2.00000
     85      -6.6571      2.00000
     86      -6.5924      2.00000
     87      -6.5878      2.00000
     88      -6.5863      2.00000
     89      -6.5853      2.00000
     90      -6.4768      2.00000
     91      -6.2502      2.00000
     92      -5.9757      2.00000
     93      -5.8562      2.00000
     94      -5.8486      2.00000
     95      -5.8169      2.00000
     96      -5.8137      2.00000
     97      -5.8132      2.00000
     98      -5.8081      2.00000
     99      -5.7760      2.00000
    100      -5.7713      2.00000
    101      -5.6533      2.00000
    102      -5.6492      2.00000
    103      -5.5549      2.00000
    104      -5.1614      2.00000
    105      -5.1605      2.00000
    106      -5.1580      2.00000
    107      -5.1541      2.00000
    108      -5.1358      2.00000
    109      -5.1320      2.00000
    110      -5.1240      2.00000
    111      -5.0245      2.00000
    112      -5.0140      2.00000
    113      -4.9546      2.00000
    114      -4.9542      2.00000
    115      -4.9535      2.00000
    116      -4.9530      2.00000
    117      -4.7940      2.00000
    118      -4.7809      2.00000
    119      -4.7759      2.00000
    120      -4.5820      2.00000
    121      -4.5805      2.00000
    122      -4.5724      2.00000
    123      -4.5624      2.00000
    124      -4.5608      2.00000
    125      -4.5159      2.00000
    126      -4.5143      2.00000
    127      -4.5073      2.00000
    128      -4.5022      2.00000
    129      -4.4913      2.00000
    130      -4.4855      2.00000
    131      -4.4206      2.00000
    132      -4.4113      2.00000
    133      -4.4026      2.00000
    134      -4.3090      2.00000
    135      -4.2369      2.00000
    136      -4.1154      2.00000
    137      -4.1007      2.00000
    138      -3.9943      2.00000
    139      -3.9872      2.00000
    140      -3.9449      2.00000
    141      -3.9039      2.00000
    142      -3.8996      2.00000
    143      -3.7501      2.00000
    144      -3.7384      2.00000
    145      -3.7221      2.00000
    146      -3.4079      2.00000
    147      -3.4044      2.00000
    148      -3.3648      2.00000
    149      -3.3247      2.00000
    150      -3.3109      2.00000
    151      -2.9929      2.00000
    152      -2.9787      2.00000
    153      -2.9743      2.00000
    154      -2.9670      2.00000
    155      -2.9615      2.00000
    156      -2.9560      2.00000
    157      -2.9115      2.00000
    158      -2.9054      2.00000
    159      -2.9010      2.00000
    160      -2.8980      2.00000
    161      -2.8906      2.00000
    162      -2.8804      2.00000
    163      -2.8785      2.00000
    164      -2.8448      2.00000
    165      -2.8102      2.00000
    166      -2.5947      2.00000
    167      -2.5921      2.00000
    168      -2.5658      2.00000
    169      -2.5426      2.00000
    170      -2.5221      2.00000
    171      -2.5149      2.00000
    172      -2.4859      2.00000
    173      -2.4788      2.00000
    174      -2.4750      2.00000
    175      -2.4618      2.00000
    176      -2.4557      2.00000
    177      -2.4508      2.00000
    178      -2.4413      2.00000
    179      -2.4137      2.00000
    180      -2.2610      2.00000
    181      -2.2139      2.00000
    182      -2.1942      2.00000
    183      -2.1908      2.00000
    184      -2.1891      2.00000
    185      -2.1766      2.00000
    186      -2.1715      2.00000
    187      -2.1445      2.00000
    188      -2.1355      2.00000
    189      -2.1291      2.00000
    190      -2.1214      2.00000
    191      -2.1183      2.00000
    192      -2.1103      2.00000
    193      -2.1061      2.00000
    194      -2.1011      2.00000
    195      -2.0922      2.00000
    196      -1.9785      2.00000
    197      -1.9682      2.00000
    198      -1.9540      2.00000
    199      -1.9496      2.00000
    200      -1.9465      2.00000
    201      -1.9434      2.00000
    202      -1.8823      2.00000
    203      -1.7308      2.00000
    204      -1.7303      2.00000
    205      -1.7284      2.00000
    206      -1.7237      2.00000
    207      -1.7048      2.00000
    208      -1.7003      2.00000
    209      -1.6311      2.00000
    210      -1.6278      2.00000
    211      -1.6225      2.00000
    212      -1.6164      2.00000
    213      -1.6146      2.00000
    214      -1.6089      2.00000
    215      -1.4747      2.00000
    216      -1.4330      2.00000
    217      -1.4241      2.00000
    218      -1.4129      2.00000
    219      -1.4110      2.00000
    220      -1.3430      2.00000
    221      -1.3412      2.00000
    222      -1.1969      2.00000
    223      -1.1200      2.00000
    224      -1.1164      2.00000
    225      -1.1011      2.00000
    226      -1.0645      2.00000
    227      -1.0637      2.00000
    228      -1.0621      2.00000
    229      -0.9396      2.00000
    230      -0.9375      2.00000
    231      -0.9348      2.00000
    232      -0.9319      2.00000
    233      -0.8833      2.00000
    234      -0.8817      2.00000
    235      -0.8639      2.00000
    236      -0.7838      2.00000
    237      -0.7798      2.00000
    238      -0.7735      2.00000
    239      -0.7711      2.00000
    240      -0.7297      2.00000
    241      -0.7181      2.00000
    242      -0.7118      2.00000
    243      -0.7084      2.00000
    244      -0.6812      2.00000
    245      -0.6807      2.00000
    246      -0.4907      2.00000
    247      -0.4855      2.00000
    248      -0.4670      2.00000
    249      -0.3600      2.00000
    250      -0.2562      2.00000
    251      -0.2547      2.00000
    252      -0.2526      2.00000
    253      -0.2517      2.00000
    254      -0.2010      2.00000
    255      -0.1988      2.00000
    256      -0.1867      2.00000
    257      -0.1778      2.00000
    258      -0.1691      2.00000
    259      -0.1404      2.00000
    260      -0.1381      2.00000
    261      -0.0728      2.00000
    262      -0.0636      2.00000
    263      -0.0396      2.00000
    264      -0.0305      2.00000
    265      -0.0200      2.00000
    266      -0.0148      2.00000
    267       0.1914      2.00000
    268       0.2002      2.00000
    269       0.2653      2.00000
    270       0.3204      2.00000
    271       0.3270      2.00000
    272       0.3337      2.00000
    273       0.3359      2.00000
    274       0.3528      2.00000
    275       0.3581      2.00000
    276       0.4147      2.00000
    277       0.4181      2.00000
    278       0.4663      2.00000
    279       0.5195      2.00000
    280       0.5204      2.00000
    281       0.5478      2.00000
    282       0.5498      2.00000
    283       0.7770      2.00000
    284       0.7803      2.00000
    285       0.8345      2.00000
    286       0.8669      2.00000
    287       0.8691      2.00000
    288       0.9006      2.00000
    289       0.9074      2.00000
    290       0.9093      2.00000
    291       0.9122      2.00000
    292       0.9334      2.00000
    293       1.2280      2.00244
    294       1.2506      2.00396
    295       1.2731      2.00625
    296       1.4626      2.06868
    297       1.5587      1.99680
    298       1.5846      1.92350
    299       2.4153     -0.00001
    300       2.6253     -0.00000
    301       2.6283     -0.00000
    302       2.6306     -0.00000
    303       2.6313     -0.00000
    304       2.6399     -0.00000
    305       2.7483     -0.00000
    306       2.7520     -0.00000
    307       2.8712     -0.00000
    308       2.9940     -0.00000
    309       2.9995     -0.00000
    310       3.1416     -0.00000
    311       3.3458     -0.00000
    312       3.3499     -0.00000
    313       3.3567     -0.00000
    314       3.3605     -0.00000
    315       3.3966     -0.00000
    316       3.4561     -0.00000
    317       3.4569     -0.00000
    318       3.5325     -0.00000
    319       3.5336     -0.00000
    320       3.5706     -0.00000
    321       3.5724     -0.00000
    322       3.5775     -0.00000
    323       3.5812     -0.00000
    324       3.5836     -0.00000
    325       3.5845     -0.00000
    326       3.6349     -0.00000
    327       3.6410     -0.00000
    328       3.7002     -0.00000
    329       3.7057     -0.00000
    330       3.7066     -0.00000
    331       3.7075     -0.00000
    332       3.7078     -0.00000
    333       3.8389     -0.00000
    334       3.8396     -0.00000
    335       3.9076     -0.00000
    336       3.9086     -0.00000
    337       3.9181     -0.00000
    338       3.9206     -0.00000
    339       3.9216     -0.00000
    340       3.9244     -0.00000
    341       3.9584     -0.00000
    342       3.9658     -0.00000
    343       3.9985     -0.00000
    344       4.2189     -0.00000
    345       4.2791     -0.00000
    346       4.2836     -0.00000
    347       4.2847     -0.00000
    348       4.2850     -0.00000
    349       4.2859     -0.00000
    350       4.2923     -0.00000
    351       4.2987     -0.00000
    352       4.3029     -0.00000
    353       4.4089     -0.00000
    354       4.4131     -0.00000
    355       4.5178     -0.00000
    356       4.5503     -0.00000
    357       4.5876     -0.00000
    358       4.5902     -0.00000
    359       4.5934     -0.00000
    360       4.5962     -0.00000
    361       4.6313     -0.00000
    362       4.6826     -0.00000
    363       4.8013     -0.00000
    364       4.8065     -0.00000
    365       4.8304     -0.00000
    366       4.8374     -0.00000
    367       4.8827     -0.00000
    368       4.8893     -0.00000
    369       5.0199     -0.00000
    370       5.0258     -0.00000
    371       5.0504     -0.00000
    372       5.0540     -0.00000
    373       5.1967     -0.00000
    374       5.2173     -0.00000
    375       5.2182     -0.00000
    376       5.2230     -0.00000
    377       5.2298     -0.00000
    378       5.2503     -0.00000
    379       5.2605     -0.00000
    380       5.2764     -0.00000
    381       5.2773     -0.00000
    382       5.2797     -0.00000
    383       5.2847     -0.00000
    384       5.3489     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.8693      2.00000
      2     -18.8488      2.00000
      3     -18.8445      2.00000
      4     -18.8278      2.00000
      5     -18.8248      2.00000
      6     -18.8146      2.00000
      7     -18.8090      2.00000
      8     -18.8007      2.00000
      9     -18.7995      2.00000
     10     -18.7860      2.00000
     11     -18.7813      2.00000
     12     -18.7713      2.00000
     13     -18.6658      2.00000
     14     -18.6595      2.00000
     15     -18.6584      2.00000
     16     -18.6559      2.00000
     17     -18.6534      2.00000
     18     -18.6465      2.00000
     19     -18.6259      2.00000
     20     -18.6231      2.00000
     21     -18.6127      2.00000
     22     -18.6105      2.00000
     23     -18.5723      2.00000
     24     -18.5552      2.00000
     25     -15.7210      2.00000
     26     -15.5178      2.00000
     27     -10.8149      2.00000
     28     -10.7682      2.00000
     29      -9.6035      2.00000
     30      -9.6018      2.00000
     31      -9.3461      2.00000
     32      -9.3396      2.00000
     33      -9.3240      2.00000
     34      -9.1634      2.00000
     35      -9.1620      2.00000
     36      -9.1615      2.00000
     37      -9.1603      2.00000
     38      -8.9355      2.00000
     39      -8.9308      2.00000
     40      -8.9285      2.00000
     41      -8.9237      2.00000
     42      -8.8133      2.00000
     43      -8.8015      2.00000
     44      -8.6972      2.00000
     45      -8.4799      2.00000
     46      -8.4718      2.00000
     47      -8.4693      2.00000
     48      -8.4610      2.00000
     49      -8.2461      2.00000
     50      -8.2366      2.00000
     51      -8.1042      2.00000
     52      -8.0945      2.00000
     53      -8.0925      2.00000
     54      -8.0884      2.00000
     55      -7.8908      2.00000
     56      -7.8885      2.00000
     57      -7.8849      2.00000
     58      -7.8779      2.00000
     59      -7.8770      2.00000
     60      -7.8751      2.00000
     61      -7.8738      2.00000
     62      -7.8649      2.00000
     63      -7.6936      2.00000
     64      -7.6845      2.00000
     65      -7.5083      2.00000
     66      -7.5063      2.00000
     67      -7.5056      2.00000
     68      -7.5029      2.00000
     69      -7.4854      2.00000
     70      -7.4817      2.00000
     71      -7.4809      2.00000
     72      -7.4752      2.00000
     73      -7.0728      2.00000
     74      -7.0697      2.00000
     75      -7.0566      2.00000
     76      -7.0402      2.00000
     77      -7.0168      2.00000
     78      -7.0010      2.00000
     79      -6.9579      2.00000
     80      -6.9488      2.00000
     81      -6.9435      2.00000
     82      -6.9333      2.00000
     83      -6.9010      2.00000
     84      -6.8933      2.00000
     85      -6.8884      2.00000
     86      -6.8820      2.00000
     87      -6.4763      2.00000
     88      -6.3804      2.00000
     89      -6.3760      2.00000
     90      -6.2644      2.00000
     91      -6.2489      2.00000
     92      -5.9629      2.00000
     93      -5.9561      2.00000
     94      -5.7329      2.00000
     95      -5.7285      2.00000
     96      -5.7172      2.00000
     97      -5.7124      2.00000
     98      -5.6951      2.00000
     99      -5.6895      2.00000
    100      -5.5889      2.00000
    101      -5.5860      2.00000
    102      -5.5712      2.00000
    103      -5.5656      2.00000
    104      -5.2239      2.00000
    105      -5.2173      2.00000
    106      -5.1243      2.00000
    107      -4.9931      2.00000
    108      -4.9859      2.00000
    109      -4.9826      2.00000
    110      -4.9759      2.00000
    111      -4.7786      2.00000
    112      -4.7730      2.00000
    113      -4.7665      2.00000
    114      -4.7644      2.00000
    115      -4.5821      2.00000
    116      -4.5408      2.00000
    117      -4.5363      2.00000
    118      -4.5337      2.00000
    119      -4.5303      2.00000
    120      -4.4139      2.00000
    121      -4.3841      2.00000
    122      -4.3816      2.00000
    123      -4.3759      2.00000
    124      -4.3726      2.00000
    125      -4.3715      2.00000
    126      -4.3638      2.00000
    127      -4.3090      2.00000
    128      -4.2378      2.00000
    129      -4.1914      2.00000
    130      -4.1811      2.00000
    131      -4.1794      2.00000
    132      -4.1756      2.00000
    133      -3.9842      2.00000
    134      -3.9689      2.00000
    135      -3.9536      2.00000
    136      -3.9473      2.00000
    137      -3.7531      2.00000
    138      -3.7451      2.00000
    139      -3.7189      2.00000
    140      -3.6189      2.00000
    141      -3.5971      2.00000
    142      -3.5919      2.00000
    143      -3.5846      2.00000
    144      -3.2909      2.00000
    145      -3.2773      2.00000
    146      -3.2737      2.00000
    147      -3.2727      2.00000
    148      -3.2663      2.00000
    149      -3.2620      2.00000
    150      -2.9247      2.00000
    151      -2.9211      2.00000
    152      -2.9192      2.00000
    153      -2.9113      2.00000
    154      -2.8473      2.00000
    155      -2.8116      2.00000
    156      -2.8049      2.00000
    157      -2.7709      2.00000
    158      -2.7668      2.00000
    159      -2.7631      2.00000
    160      -2.7544      2.00000
    161      -2.7536      2.00000
    162      -2.7503      2.00000
    163      -2.7440      2.00000
    164      -2.7396      2.00000
    165      -2.7345      2.00000
    166      -2.7300      2.00000
    167      -2.7206      2.00000
    168      -2.6418      2.00000
    169      -2.6213      2.00000
    170      -2.6050      2.00000
    171      -2.5969      2.00000
    172      -2.5878      2.00000
    173      -2.5780      2.00000
    174      -2.5731      2.00000
    175      -2.5664      2.00000
    176      -2.5508      2.00000
    177      -2.5459      2.00000
    178      -2.5371      2.00000
    179      -2.5320      2.00000
    180      -2.5149      2.00000
    181      -2.5140      2.00000
    182      -2.4665      2.00000
    183      -2.4634      2.00000
    184      -2.2616      2.00000
    185      -2.2584      2.00000
    186      -2.2468      2.00000
    187      -2.1783      2.00000
    188      -2.1273      2.00000
    189      -2.1026      2.00000
    190      -2.1013      2.00000
    191      -2.0975      2.00000
    192      -2.0948      2.00000
    193      -1.9766      2.00000
    194      -1.9696      2.00000
    195      -1.9497      2.00000
    196      -1.9475      2.00000
    197      -1.9222      2.00000
    198      -1.9156      2.00000
    199      -1.9105      2.00000
    200      -1.8951      2.00000
    201      -1.8847      2.00000
    202      -1.8574      2.00000
    203      -1.8533      2.00000
    204      -1.8447      2.00000
    205      -1.8400      2.00000
    206      -1.8353      2.00000
    207      -1.8305      2.00000
    208      -1.8252      2.00000
    209      -1.7912      2.00000
    210      -1.7765      2.00000
    211      -1.7380      2.00000
    212      -1.7268      2.00000
    213      -1.7212      2.00000
    214      -1.6769      2.00000
    215      -1.6552      2.00000
    216      -1.6156      2.00000
    217      -1.6135      2.00000
    218      -1.5890      2.00000
    219      -1.5802      2.00000
    220      -1.5625      2.00000
    221      -1.5556      2.00000
    222      -1.4927      2.00000
    223      -1.4749      2.00000
    224      -1.4706      2.00000
    225      -1.4701      2.00000
    226      -1.4577      2.00000
    227      -1.4524      2.00000
    228      -1.4157      2.00000
    229      -1.4087      2.00000
    230      -1.3880      2.00000
    231      -1.2948      2.00000
    232      -1.2909      2.00000
    233      -1.2849      2.00000
    234      -1.2811      2.00000
    235      -1.1494      2.00000
    236      -1.1463      2.00000
    237      -1.0305      2.00000
    238      -1.0242      2.00000
    239      -1.0007      2.00000
    240      -0.9969      2.00000
    241      -0.9802      2.00000
    242      -0.9790      2.00000
    243      -0.8334      2.00000
    244      -0.8298      2.00000
    245      -0.8243      2.00000
    246      -0.8212      2.00000
    247      -0.8156      2.00000
    248      -0.8148      2.00000
    249      -0.8050      2.00000
    250      -0.7998      2.00000
    251      -0.7690      2.00000
    252      -0.7537      2.00000
    253      -0.4400      2.00000
    254      -0.4387      2.00000
    255      -0.4365      2.00000
    256      -0.4354      2.00000
    257      -0.3657      2.00000
    258      -0.3600      2.00000
    259      -0.3588      2.00000
    260      -0.3573      2.00000
    261      -0.3556      2.00000
    262      -0.3308      2.00000
    263      -0.2667      2.00000
    264      -0.2625      2.00000
    265      -0.2554      2.00000
    266      -0.2513      2.00000
    267      -0.1502      2.00000
    268      -0.1441      2.00000
    269      -0.0439      2.00000
    270      -0.0418      2.00000
    271      -0.0282      2.00000
    272      -0.0236      2.00000
    273       0.0926      2.00000
    274       0.1049      2.00000
    275       0.1331      2.00000
    276       0.1556      2.00000
    277       0.1577      2.00000
    278       0.1687      2.00000
    279       0.2533      2.00000
    280       0.2553      2.00000
    281       0.2683      2.00000
    282       0.2742      2.00000
    283       0.4254      2.00000
    284       0.4322      2.00000
    285       0.4462      2.00000
    286       0.4554      2.00000
    287       0.7679      2.00000
    288       0.7697      2.00000
    289       0.7720      2.00000
    290       0.7733      2.00000
    291       0.7787      2.00000
    292       0.7803      2.00000
    293       0.7865      2.00000
    294       0.7948      2.00000
    295       0.8624      2.00000
    296       0.8686      2.00000
    297       1.2709      2.00599
    298       1.5607      1.99240
    299       2.7249     -0.00000
    300       2.7329     -0.00000
    301       2.9574     -0.00000
    302       2.9594     -0.00000
    303       3.3378     -0.00000
    304       3.3459     -0.00000
    305       3.4428     -0.00000
    306       3.4550     -0.00000
    307       3.4912     -0.00000
    308       3.4920     -0.00000
    309       3.4964     -0.00000
    310       3.4977     -0.00000
    311       3.5872     -0.00000
    312       3.5898     -0.00000
    313       3.5919     -0.00000
    314       3.5929     -0.00000
    315       3.8737     -0.00000
    316       3.8823     -0.00000
    317       3.8847     -0.00000
    318       3.8876     -0.00000
    319       3.8967     -0.00000
    320       3.8998     -0.00000
    321       3.9082     -0.00000
    322       3.9104     -0.00000
    323       3.9186     -0.00000
    324       3.9243     -0.00000
    325       4.0908     -0.00000
    326       4.0965     -0.00000
    327       4.1000     -0.00000
    328       4.1031     -0.00000
    329       4.2729     -0.00000
    330       4.2757     -0.00000
    331       4.2815     -0.00000
    332       4.2830     -0.00000
    333       4.3554     -0.00000
    334       4.3598     -0.00000
    335       4.4256     -0.00000
    336       4.4294     -0.00000
    337       4.5970     -0.00000
    338       4.6124     -0.00000
    339       4.6142     -0.00000
    340       4.6317     -0.00000
    341       4.6952     -0.00000
    342       4.6969     -0.00000
    343       4.6995     -0.00000
    344       4.7014     -0.00000
    345       4.7399     -0.00000
    346       4.7423     -0.00000
    347       4.7465     -0.00000
    348       4.7487     -0.00000
    349       4.8519     -0.00000
    350       4.8612     -0.00000
    351       5.0071     -0.00000
    352       5.0180     -0.00000
    353       5.0206     -0.00000
    354       5.0228     -0.00000
    355       5.0297     -0.00000
    356       5.0318     -0.00000
    357       5.0332     -0.00000
    358       5.0352     -0.00000
    359       5.1783     -0.00000
    360       5.1869     -0.00000
    361       5.2224     -0.00000
    362       5.2246     -0.00000
    363       5.2269     -0.00000
    364       5.2283     -0.00000
    365       5.2583     -0.00000
    366       5.2636     -0.00000
    367       5.2749     -0.00000
    368       5.2788     -0.00000
    369       5.3319     -0.00000
    370       5.3384     -0.00000
    371       5.3501     -0.00000
    372       5.3512     -0.00000
    373       5.5139     -0.00000
    374       5.5249     -0.00000
    375       5.5292     -0.00000
    376       5.5301     -0.00000
    377       5.5325     -0.00000
    378       5.5381     -0.00000
    379       5.5420     -0.00000
    380       5.5501     -0.00000
    381       5.5543     -0.00000
    382       5.5594     -0.00000
    383       5.6479     -0.00000
    384       5.7653     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.908  26.383  -0.000   0.001  -0.000  -0.000   0.001  -0.000
 26.383  36.818  -0.000   0.001  -0.000  -0.000   0.001  -0.000
 -0.000  -0.000   4.252   0.000  -0.000   7.927   0.000  -0.000
  0.001   0.001   0.000   4.252  -0.000   0.000   7.927  -0.000
 -0.000  -0.000  -0.000  -0.000   4.252  -0.000  -0.000   7.927
 -0.000  -0.000   7.927   0.000  -0.000  14.789   0.000  -0.000
  0.001   0.001   0.000   7.927  -0.000   0.000  14.789  -0.000
 -0.000  -0.000  -0.000  -0.000   7.927  -0.000  -0.000  14.788
 total augmentation occupancy for first ion, spin component:           1
  5.526  -2.061  -0.000   0.001  -0.000  -0.001   0.001  -0.000
 -2.061   0.881   0.002  -0.006   0.001   0.000   0.001  -0.000
 -0.000   0.002   2.902  -0.003  -0.000  -0.649   0.001  -0.000
  0.001  -0.006  -0.003   2.894   0.001   0.001  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.935  -0.000  -0.000  -0.654
 -0.001   0.000  -0.649   0.001  -0.000   0.153  -0.000   0.000
  0.001   0.001   0.001  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23059.74768-32324.94280 22799.38420    60.44726   -31.02953   103.44888
  Hartree 29941.09926-24237.75480 29734.94464    39.17305   -31.15516    70.96967
  E(xc)   -2177.48252 -2176.18651 -2179.02362     0.10909    -0.01677     0.10733
  Local  -60357.18124 49196.91484-60102.52352   -96.41809    63.05534  -171.91079
  n-local  2985.64314  3002.84772  2977.47219     0.81430     1.03493     1.20425
  augment  -403.84535  -395.98401  -382.96556    -0.18469    -0.12858    -0.11900
  Kinetic  6694.04561  6659.22773  6876.26499    -4.78970    -1.26051    -4.79378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total        4.3775995    -13.5268284    -14.0956664     -0.8487886      0.4997233     -1.0934405
  in kB        1.9417559     -6.0000463     -6.2523637     -0.3764941      0.2216604     -0.4850134
  external PRESSURE =      -3.4368847 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.453E-01 0.274E+02 0.152E+01   -.288E-01 -.274E+02 -.169E+01   -.274E-01 -.484E-01 0.141E+00   0.796E-06 0.275E-04 0.704E-04
   0.264E-01 -.158E+02 0.172E+01   -.133E-01 0.158E+02 -.154E+01   -.245E-01 0.418E-01 -.148E+00   0.147E-05 0.691E-06 0.323E-04
   0.111E-01 0.273E+02 0.149E+01   0.195E-03 -.273E+02 -.129E+01   -.259E-01 -.415E-01 -.169E+00   0.826E-05 0.315E-04 0.214E-04
   -.623E-02 -.163E+02 0.867E+00   0.180E-01 0.162E+02 -.106E+01   -.251E-01 0.603E-01 0.161E+00   0.656E-05 0.312E-04 0.611E-04
   0.330E+01 -.133E+03 -.107E+02   -.359E+01 0.132E+03 0.129E+02   0.277E+00 0.134E+01 -.227E+01   0.505E-04 0.383E-03 -.448E-04
   0.553E+01 0.148E+03 0.308E+02   -.574E+01 -.147E+03 -.332E+02   0.193E+00 -.107E+01 0.229E+01   0.537E-04 -.317E-03 -.429E-04
   0.533E+01 -.128E+03 0.364E+02   -.563E+01 0.127E+03 -.386E+02   0.276E+00 0.171E+01 0.223E+01   0.576E-04 0.765E-03 0.229E-03
   0.492E+01 0.148E+03 -.216E+02   -.529E+01 -.147E+03 0.236E+02   0.291E+00 -.104E+01 -.189E+01   0.102E-03 -.622E-03 -.350E-03
   0.123E+01 0.121E+03 0.114E+01   -.116E+01 -.121E+03 -.218E+01   -.521E-01 0.170E+00 0.890E+00   0.182E-04 0.346E-04 -.512E-04
   0.733E+00 -.112E+03 0.908E+01   -.672E+00 0.113E+03 -.794E+01   -.458E-01 -.141E+00 -.100E+01   0.195E-04 -.434E-04 -.109E-03
   0.111E+01 0.118E+03 0.610E+01   -.104E+01 -.118E+03 -.504E+01   -.880E-01 0.397E+00 -.853E+00   0.220E-04 0.220E-04 -.387E-04
   0.896E+00 -.114E+03 0.435E+00   -.840E+00 0.115E+03 -.150E+01   -.108E+00 -.287E+00 0.867E+00   0.173E-04 -.229E-06 -.323E-04
   -.264E+00 -.592E+02 0.136E+01   0.238E+00 0.594E+02 -.171E+01   -.263E-02 -.473E+00 0.578E+00   0.666E-05 -.939E-04 -.401E-04
   -.205E+00 0.721E+02 0.350E+01   0.175E+00 -.722E+02 -.323E+01   -.344E-02 0.384E+00 -.478E+00   0.104E-05 0.940E-05 -.724E-05
   -.249E+00 -.579E+02 0.490E+01   0.250E+00 0.579E+02 -.458E+01   -.213E-01 -.361E+00 -.505E+00   0.113E-04 -.141E-03 -.423E-04
   -.243E+00 0.727E+02 -.845E+00   0.229E+00 -.727E+02 0.538E+00   -.150E-01 0.299E+00 0.454E+00   0.138E-04 -.545E-04 -.118E-04
   0.742E-02 0.272E+02 -.789E+00   -.746E-02 -.271E+02 0.606E+00   -.164E-01 -.299E-01 0.154E+00   0.493E-06 -.193E-04 -.257E-04
   0.475E-01 -.142E+02 0.110E+00   -.287E-01 0.141E+02 0.723E-01   -.291E-01 0.465E-01 -.150E+00   0.389E-06 -.100E-03 -.532E-04
   -.177E-01 0.272E+02 -.130E+01   0.247E-01 -.272E+02 0.147E+01   -.218E-01 -.554E-01 -.135E+00   0.735E-05 -.491E-04 -.649E-04
   -.171E-01 -.143E+02 0.941E+00   0.252E-01 0.142E+02 -.114E+01   -.230E-01 0.345E-01 0.163E+00   0.711E-05 -.911E-04 -.344E-05
   0.373E+01 -.122E+03 -.321E+02   -.399E+01 0.121E+03 0.342E+02   0.317E+00 0.162E+01 -.213E+01   0.259E-04 0.532E-03 0.406E-04
   0.507E+01 0.137E+03 0.262E+02   -.530E+01 -.136E+03 -.284E+02   0.290E+00 -.146E+01 0.220E+01   0.632E-04 -.431E-03 0.115E-03
   0.482E+01 -.128E+03 0.145E+02   -.504E+01 0.127E+03 -.166E+02   0.274E+00 0.157E+01 0.217E+01   0.468E-04 0.688E-03 0.249E-03
   0.499E+01 0.139E+03 -.224E+02   -.528E+01 -.138E+03 0.245E+02   0.368E+00 -.145E+01 -.210E+01   0.466E-04 -.567E-03 -.187E-03
   0.586E+00 0.116E+03 -.462E+01   -.547E+00 -.117E+03 0.355E+01   -.122E-01 0.345E+00 0.879E+00   0.194E-04 0.491E-04 0.114E-03
   0.589E+00 -.102E+03 0.341E+01   -.556E+00 0.102E+03 -.229E+01   0.163E-01 -.375E+00 -.897E+00   0.165E-04 -.296E-04 0.161E-05
   0.482E+00 0.118E+03 -.838E+00   -.425E+00 -.118E+03 0.184E+01   -.453E-01 0.300E+00 -.801E+00   0.171E-04 -.128E-04 0.804E-04
   0.839E+00 -.102E+03 0.589E-01   -.746E+00 0.103E+03 -.123E+01   -.106E+00 -.397E+00 0.931E+00   0.139E-04 -.196E-04 -.314E-04
   -.298E+00 -.567E+02 -.338E+01   0.268E+00 0.568E+02 0.309E+01   -.103E-01 -.355E+00 0.464E+00   0.246E-05 -.128E-03 0.258E-05
   -.261E+00 0.698E+02 0.188E+01   0.244E+00 -.699E+02 -.162E+01   -.143E-01 0.333E+00 -.425E+00   0.344E-05 0.101E-03 0.273E-04
   -.362E+00 -.578E+02 -.112E+01   0.351E+00 0.579E+02 0.140E+01   -.150E-01 -.354E+00 -.462E+00   0.672E-05 -.656E-04 0.327E-04
   -.321E+00 0.701E+02 -.418E+00   0.298E+00 -.702E+02 0.137E+00   -.119E-01 0.345E+00 0.442E+00   0.156E-04 0.118E-03 0.224E-04
   0.637E-01 0.275E+02 -.918E+00   -.471E-01 -.274E+02 0.742E+00   -.286E-01 -.503E-01 0.161E+00   -.618E-06 -.581E-04 -.311E-05
   0.107E-01 -.158E+02 -.168E+01   -.714E-02 0.158E+02 0.185E+01   -.187E-01 0.380E-01 -.149E+00   -.659E-06 0.889E-05 -.206E-04
   0.761E-02 0.274E+02 0.467E-02   0.326E-02 -.274E+02 0.194E+00   -.249E-01 -.156E-01 -.166E+00   0.449E-05 -.387E-04 0.251E-05
   -.139E-01 -.153E+02 -.197E+01   0.284E-01 0.152E+02 0.181E+01   -.270E-01 0.519E-01 0.150E+00   0.315E-05 -.286E-04 -.166E-04
   0.391E+01 -.144E+03 -.327E+02   -.420E+01 0.143E+03 0.348E+02   0.348E+00 0.168E+01 -.220E+01   -.732E-05 -.213E-03 0.192E-04
   0.451E+01 0.149E+03 0.177E+02   -.477E+01 -.148E+03 -.198E+02   0.334E+00 -.159E+01 0.221E+01   -.220E-04 0.346E-03 -.131E-03
   0.483E+01 -.148E+03 0.240E+02   -.506E+01 0.147E+03 -.261E+02   0.304E+00 0.151E+01 0.218E+01   0.377E-04 0.759E-04 0.169E-03
   0.475E+01 0.145E+03 -.331E+02   -.502E+01 -.144E+03 0.352E+02   0.315E+00 -.149E+01 -.218E+01   0.291E-04 -.110E-03 -.107E-03
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   -.322E+02 -.123E+02 0.670E+02   0.354E+02 0.131E+02 -.714E+02   -.306E+01 -.973E+00 0.438E+01   0.359E-04 0.359E-04 0.197E-03
   0.603E+02 -.899E+01 0.384E+02   -.645E+02 0.886E+01 -.399E+02   0.480E+01 0.245E+00 0.175E+01   -.657E-04 -.150E-05 0.138E-03
   0.617E+02 -.292E+02 0.398E+02   -.660E+02 0.300E+02 -.413E+02   0.473E+01 -.983E+00 0.173E+01   -.443E-04 -.194E-04 0.195E-03
   -.285E+02 -.189E+02 0.690E+02   0.316E+02 0.179E+02 -.734E+02   -.290E+01 0.116E+01 0.443E+01   0.136E-04 -.371E-04 0.268E-03
   0.110E+02 0.469E+01 -.111E+02   -.113E+02 -.967E+01 0.143E+02   0.420E+00 0.482E+01 -.298E+01   0.407E-05 -.197E-05 0.635E-04
   -.377E+02 -.265E+02 0.228E+01   0.397E+02 0.292E+02 -.232E+01   -.189E+01 -.249E+01 0.444E-01   0.265E-04 -.521E-04 -.209E-03
   -.340E+02 -.972E+01 0.475E+01   0.357E+02 0.680E+01 -.497E+01   -.159E+01 0.266E+01 0.202E+00   0.272E-04 -.449E-04 -.125E-03
   -.127E+02 -.972E+02 -.593E+01   0.133E+02 0.975E+02 -.377E+01   -.627E+00 -.287E+00 0.100E+02   0.239E-03 -.736E-03 -.145E-02
   -.304E+02 -.828E+02 0.166E+02   0.352E+02 0.823E+02 -.902E+01   -.520E+01 0.613E+00 -.805E+01   0.359E-03 -.294E-03 0.306E-03
   0.668E+01 -.105E+03 -.126E+03   -.700E+01 0.107E+03 0.128E+03   0.155E+00 -.230E+01 -.226E+01   0.345E-04 -.344E-03 -.175E-02
   0.250E+02 -.483E+02 -.115E+03   -.257E+02 0.456E+02 0.117E+03   0.452E+00 0.242E+01 -.206E+01   0.581E-04 -.605E-03 -.152E-02
   0.266E+02 -.962E+02 0.109E+03   -.277E+02 0.986E+02 -.111E+03   0.516E+00 -.282E+01 0.172E+01   0.271E-04 0.263E-04 0.413E-03
   0.440E+02 -.399E+02 0.119E+03   -.455E+02 0.376E+02 -.121E+03   0.898E+00 0.256E+01 0.196E+01   -.573E-05 -.166E-03 0.595E-03
 -----------------------------------------------------------------------------------------------
   0.660E+03 0.398E-01 -.309E+01   -.639E-13 -.122E-11 -.526E-12   -.660E+03 0.190E+00 0.313E+01   0.370E-02 0.749E-03 -.661E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.010472      0.014792     -0.026336
      0.00000     12.39458      3.05075        -0.010956     -0.013631      0.030900
      1.93346     10.46111      5.78509        -0.014150      0.002425      0.029680
      1.93346     12.39458      1.68358        -0.012926     -0.001517     -0.032446
     -0.02494     18.07657      4.43584        -0.011256      0.436053     -0.068713
     -0.01807      4.75327      3.02936        -0.017487     -0.189766     -0.055660
      1.91029     18.06184      5.77873        -0.018560      0.649679      0.110405
      1.91611      4.78839      1.68013        -0.082543     -0.319135      0.153094
     -0.04645      6.65639      4.43506         0.023097     -0.274642     -0.144923
     -0.04239     16.18409      3.02460         0.016055      0.300452      0.139444
      1.88530      6.65314      5.76011        -0.017747     -0.072711      0.205520
      1.89359     16.19678      1.70777        -0.051512      0.131030     -0.195632
      0.00000     14.32804      4.41792        -0.027899     -0.331011      0.224791
      0.00000      8.52765      3.05075        -0.032928      0.285439     -0.203926
      1.93346     14.32804      5.78509        -0.020112     -0.303145     -0.178401
      1.93346      8.52765      1.68358        -0.028116      0.261163      0.146407
      0.00000     10.46111      9.88659        -0.016004      0.002155     -0.028359
      0.00000     12.39458      8.51942        -0.009850     -0.008064      0.031931
      1.93346     10.46111     11.25376        -0.014362      0.005793      0.027754
      1.93346     12.39458      7.15225        -0.014425     -0.009568     -0.036246
     -0.03979     18.08331      9.89005         0.062201      0.572134     -0.037656
     -0.04334      4.76450      8.51454         0.058927     -0.458814      0.028591
      1.89324     18.08885     11.24347         0.060269      0.530509      0.056638
      1.88663      4.76483      7.16265         0.070359     -0.457457     -0.042292
     -0.04481      6.65784      9.91321         0.026733     -0.140798     -0.185346
     -0.04548     16.19649      8.49239         0.049771      0.085514      0.216711
      1.88927      6.65536     11.22882         0.012632     -0.134261      0.201568
      1.89529     16.18554      7.19037        -0.012591      0.145616     -0.238003
      0.00000     14.32804      9.88659        -0.040172     -0.273081      0.183039
      0.00000      8.52765      8.51942        -0.031035      0.269311     -0.170040
      1.93346     14.32804     11.25376        -0.025810     -0.263576     -0.185684
      1.93346      8.52765      7.15225        -0.033966      0.246747      0.161403
      0.00000     10.46111     15.35526        -0.011631      0.001318     -0.015155
      0.00000     12.39458     13.98809        -0.014734     -0.005593      0.025428
      1.93346     10.46111      0.31642        -0.013619      0.019016      0.032604
      1.93346     12.39458     12.62092        -0.012109     -0.009957     -0.016934
     -0.04249     18.07807     15.35906         0.063894      0.622849     -0.076986
     -0.04429      4.76251     13.97848         0.073732     -0.533878      0.035160
      1.88949     18.08595      0.30296         0.075309      0.511668      0.074672
      1.89026      4.76112     12.62965         0.048231     -0.507405     -0.049217
     -0.04998      6.65204     15.37687         0.019456     -0.093952     -0.189183
     -0.04122     16.19375     13.95629         0.014557      0.117254      0.200467
      1.89026      6.66782      0.27219         0.031334     -0.116376      0.270497
      1.89255     16.19855     12.64558         0.022297      0.122575     -0.213340
      0.00000     14.32804     15.35526        -0.030585     -0.273763      0.186057
      0.00000      8.52765     13.98809        -0.045802      0.252015     -0.179280
      1.93346     14.32804      0.31642        -0.020558     -0.262278     -0.202728
      1.93346      8.52765     12.62092        -0.030973      0.239321      0.195356
      3.86693     10.46111      4.41792        -0.015890      0.016221     -0.027410
      3.86693     12.39458      3.05075        -0.013803     -0.005005      0.026440
      5.80039     10.46111      5.78509        -0.013352      0.001493      0.015978
      5.80039     12.39458      1.68358        -0.012463     -0.003058     -0.020997
      3.83345     18.07185      4.41907         0.001543      0.684211     -0.077942
      3.83276      4.77450      3.05463         0.077578     -0.578743     -0.013919
      5.76056     18.08447      5.76436         0.144716      0.612048      0.052088
      5.76187      4.75002      1.69878         0.109630     -0.334439      0.118433
      3.82117      6.65452      4.45353         0.029618     -0.031469     -0.214486
      3.82210     16.20073      3.02143         0.030455     -0.023570      0.165172
      5.75595      6.64906      5.76029         0.054627     -0.093251      0.230262
      5.75283     16.19758      1.71058         0.081257      0.144227     -0.211849
      3.86693     14.32804      4.41792        -0.033973     -0.227367      0.156208
      3.86693      8.52765      3.05075        -0.031939      0.209284     -0.140104
      5.80039     14.32804      5.78509        -0.034812     -0.248123     -0.183453
      5.80039      8.52765      1.68358        -0.032842      0.228937      0.173714
      3.86693     10.46111      9.88659        -0.011590      0.000595     -0.019467
      3.86693     12.39458      8.51942        -0.015441     -0.001509      0.020797
      5.80039     10.46111     11.25376        -0.010161      0.001431      0.023504
      5.80039     12.39458      7.15225        -0.011970     -0.002488     -0.016915
      3.82592     18.09199      9.89179         0.061103      0.695474     -0.101120
      3.81829      4.75729      8.51825         0.053650     -0.608452      0.099823
      5.75891     18.09338     11.24010         0.090191      0.570343      0.052561
      5.75093      4.75977      7.17106         0.110769     -0.503827     -0.029465
      3.82061      6.65257      9.91367         0.027409     -0.103284     -0.202549
      3.83033     16.20642      8.49198         0.013393      0.021474      0.249364
      5.75440      6.65441     11.22812         0.033098     -0.139442      0.201452
      5.75965     16.20171      7.17705         0.013172      0.133087     -0.216968
      3.86693     14.32804      9.88659        -0.016445     -0.210366      0.159050
      3.86693      8.52765      8.51942        -0.034518      0.226887     -0.161092
      5.80039     14.32804     11.25376        -0.036904     -0.256631     -0.174082
      5.80039      8.52765      7.15225        -0.028813      0.219351      0.159850
      3.86693     10.46111     15.35526        -0.015225      0.000675     -0.012173
      3.86693     12.39458     13.98809        -0.011838      0.000602      0.019751
      5.80039     10.46111      0.31642        -0.013697      0.007473      0.010161
      5.80039     12.39458     12.62092        -0.012265     -0.005772     -0.011965
      3.82474     18.08388     15.36239         0.063653      0.703139     -0.127565
      3.82310      4.76271     13.98177         0.072240     -0.640306      0.075170
      5.75890     18.08726      0.30175         0.084290      0.533264      0.080552
      5.75400      4.76120     12.63146         0.075761     -0.511005     -0.042514
      3.83140      6.65006     15.38214        -0.010800     -0.048742     -0.240668
      3.82532     16.19952     13.95885         0.004705      0.086014      0.209537
      5.75709      6.64706      0.29757         0.043169     -0.144153      0.201831
      5.75716     16.20138     12.64600         0.037166      0.133621     -0.235315
      3.86693     14.32804     15.35526        -0.028064     -0.258147      0.171439
      3.86693      8.52765     13.98809        -0.007706      0.219386     -0.162497
      5.80039     14.32804      0.31642        -0.040105     -0.247866     -0.195521
      5.80039      8.52765     12.62092        -0.037392      0.253758      0.180320
      7.31252     24.95520      8.62625        -0.376737     -0.009999      0.322157
      0.12274      3.27279      3.84069        -0.238820     -0.084396      0.092417
      2.04972      3.31280      0.87256        -1.179885     -0.817089     -0.613226
      0.11177      3.28927      9.34922        -0.199573      0.090864      0.017563
      2.03468      3.30055      6.31411        -0.293574     -0.044989     -0.075614
      0.09635      3.28291     14.81088         0.435892      0.451962     -0.248985
      2.03438      3.27633     11.81009        -0.037448      0.203552      0.037106
      3.94899      3.28063      3.86977         0.415585      0.449555     -0.237629
      5.87534      3.25126      0.91888        -0.481291     -0.112189     -0.346484
      3.95471      3.26577      9.34413         0.745484      0.713262     -0.457750
      5.89897      3.26893      6.37106        -0.093823      0.151656     -0.024999
      3.96035      3.27016     14.80635         0.895481      0.758346     -0.495338
      5.89578      3.27099     11.82443         0.075514      0.247484      0.055105
      0.10483     19.56215      3.61990        -0.031401     -0.124559      0.007417
      2.05526     19.54847      6.59818        -0.147145     -0.070459      0.058046
      0.10736     19.55122      9.03874         0.127565     -0.274266      0.135889
      2.04327     19.56820     12.07410        -0.226667     -0.122355      0.015575
      0.09174     19.56451     14.53216         0.499008     -0.522485      0.309295
      2.03026     19.56652      1.13083        -0.022978     -0.209831     -0.056963
      3.94687     19.56177      3.59499         0.682815     -0.592441      0.370112
      5.86829     19.60242      6.53324         0.188455     -0.419629     -0.121504
      3.95605     19.58906      9.06983         0.726750     -0.711108      0.456323
      5.89553     19.58952     12.04700         0.004136     -0.291993     -0.060916
      3.95362     19.57775     14.53525         0.919534     -0.809219      0.550882
      5.90591     19.57917      1.10677         0.119190     -0.323301     -0.127408
      7.01537      2.83058      4.08524         0.217982      0.240359      0.016638
      1.19833      2.86563      0.55374         1.238188      0.895967      0.401660
      7.01332      2.87738      9.66396         0.136859      0.223267      0.026939
      1.20710      2.87978      5.98747         0.240325      0.338834      0.047580
      7.01308      2.89092     15.14242        -0.499716     -0.092132      0.253187
      1.21446      2.89420     11.43852        -0.005993      0.189963     -0.065624
      3.12681      2.92400      4.23395        -0.427622     -0.030571      0.279567
      5.04872      2.91343      0.48940         0.465494      0.337758      0.165241
      3.14655      2.90310      9.71218        -0.780644     -0.190661      0.421762
      5.09289      2.91055      5.94607         0.034597      0.194931     -0.040048
      3.15363      2.91198     15.17321        -0.941721     -0.262827      0.487082
      5.08424      2.90033     11.43138        -0.127309      0.126389     -0.117254
      7.00594     19.99153      3.34116         0.044387     -0.196468     -0.042260
      1.24568     19.97962      6.95104         0.158162     -0.376414     -0.065162
      7.02038     19.98512      8.75007        -0.170670     -0.080588     -0.113780
      1.21723     19.97276     12.41857         0.170563     -0.280657     -0.010829
      7.01049     19.94432     14.18363        -0.535698      0.087900     -0.289056
      1.20386     19.96005      1.47225        -0.036707     -0.165049      0.076264
      3.13408     19.92364      3.23012        -0.675708      0.124062     -0.365593
      5.06368     19.90375      6.98915        -0.236251     -0.034556      0.192881
      3.15224     19.92299      8.66362        -0.742952      0.156455     -0.434815
      5.07712     19.93825     12.45083        -0.054662     -0.130507      0.095645
      3.14487     19.92746     14.16533        -0.949953      0.263049     -0.509132
      5.09543     19.94223      1.50486        -0.186791     -0.080488      0.156295
      6.38027     27.04476     10.52520         0.077488      0.038266     -0.122930
      5.60942     26.03106     11.75357         0.062692      0.025562     -0.138817
      7.36304     26.29030     11.79655         0.116677     -0.166029     -0.049195
      7.15671     23.40159     11.69171         0.167591      0.145496     -0.018841
      5.46029     23.91921     11.68509         0.091894     -0.031555     -0.158083
      6.07163     22.88490     10.38628         0.100086      0.043044     -0.073460
      6.12226     27.18057      7.08689         0.138294      0.195115      0.261904
      6.69395     26.49411      5.55096         0.157321     -0.112680      0.005615
      5.00711     26.24249      6.05743         0.543412      0.110376      0.307539
      4.86388     24.14389      5.99302         0.501456     -0.190388      0.294338
      6.50154     23.69237      5.46682         0.164211      0.102062      0.028003
      5.83385     23.00088      6.95829         0.114185     -0.171792      0.216828
      0.44961     26.14960      8.60690         0.089977      0.258167     -0.003573
      0.30932     23.67144      8.52770         0.038178     -0.257943     -0.025026
      6.63366     24.94296     10.25172        -0.023173      0.077191      0.300656
      6.40177     25.05749      7.14447        -0.345154      0.131626     -0.513046
      6.50883     26.12551     11.11158        -0.162549      0.092271     -0.278637
      6.33775     23.73919     11.02853        -0.283156     -0.236012     -0.285011
      6.06599     26.30527      6.44074        -0.612496     -0.377029     -0.039302
      5.90202     23.91724      6.36876        -0.552311      0.293427     -0.046274
 -----------------------------------------------------------------------------------
    total drift:                               -0.072279      0.230639      0.036702


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -899.0346885184 eV

  energy  without entropy=     -899.0623438770  energy(sigma->0) =     -899.04390697
 
 d Force = 0.2606380E+00[-0.771E-03, 0.522E+00]  d Energy = 0.2541831E+00 0.645E-02
 d Force = 0.3910732E+02[ 0.408E+02, 0.374E+02]  d Ewald  = 0.3905736E+02 0.500E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2703684E+00  (-0.2146170E+01)
 number of electron     595.9999876 magnetization 
 augmentation part       -4.7918439 magnetization 

  free energy =  -0.899305047505E+03  energy without entropy=  -0.899332957987E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.8249822E-01  (-0.8741473E-01)
 number of electron     595.9999875 magnetization 
 augmentation part       -4.7468431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0149
  1.0149

  free energy =  -0.899387545725E+03  energy without entropy=  -0.899415420289E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.2982860E-02  (-0.2453262E-02)
 number of electron     595.9999875 magnetization 
 augmentation part       -4.7381712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4445
  1.0057  1.8834

  free energy =  -0.899390528585E+03  energy without entropy=  -0.899417549287E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.4525870E-02  (-0.2209576E-02)
 number of electron     595.9999875 magnetization 
 augmentation part       -4.7550933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2306
  2.1657  0.9513  0.5748

  free energy =  -0.899395054455E+03  energy without entropy=  -0.899424523071E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1276059E-02  (-0.3819851E-03)
 number of electron     595.9999876 magnetization 
 augmentation part       -4.7579593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2264
  2.3017  1.0390  1.0390  0.5260

  free energy =  -0.899393778397E+03  energy without entropy=  -0.899421059879E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   6)  ---------------------------------------



 eigenvalue-minimisations  :  2192
 total energy-change (2. order) : 0.3253299E-04  (-0.2275645E-03)
 number of electron     595.9999875 magnetization 
 augmentation part       -4.7514679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2045
  2.5583  1.0503  1.0503  0.8768  0.4868

  free energy =  -0.899393745864E+03  energy without entropy=  -0.899421401485E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9757027E-04  (-0.7126609E-04)
 number of electron     595.9999875 magnetization 
 augmentation part       -4.7487525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1871
  2.5796  1.0518  1.0518  0.9792  0.9792  0.4809

  free energy =  -0.899393843434E+03  energy without entropy=  -0.899421325200E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.3940180E-04  (-0.1484762E-04)
 number of electron     595.9999875 magnetization 
 augmentation part       -4.7506080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2678
  2.6766  1.6922  0.9745  0.9745  1.2126  0.8615  0.4829

  free energy =  -0.899393882836E+03  energy without entropy=  -0.899421354405E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.6467029E-04  (-0.6015852E-05)
 number of electron     595.9999875 magnetization 
 augmentation part       -4.7502702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2343
  2.7167  2.0222  0.9473  0.9473  1.0789  0.4828  0.8395  0.8395

  free energy =  -0.899393947506E+03  energy without entropy=  -0.899421419801E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.2592764E-04  (-0.1325831E-05)
 number of electron     595.9999875 magnetization 
 augmentation part       -4.7499320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2712
  2.7199  2.0716  1.2017  1.2017  0.9435  0.9435  0.4833  0.9377  0.9377

  free energy =  -0.899393973434E+03  energy without entropy=  -0.899421429528E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.3130739E-04  (-0.1651406E-05)
 number of electron     595.9999875 magnetization 
 augmentation part       -4.7500066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2472
  2.7665  2.1930  1.1538  1.1538  0.9349  0.9349  0.4832  1.0243  1.0243  0.8038

  free energy =  -0.899394004741E+03  energy without entropy=  -0.899421467201E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1878664E-04  (-0.3358313E-06)
 number of electron     595.9999875 magnetization 
 augmentation part       -4.7500246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2835
  2.7640  2.2232  1.4835  1.0542  1.0542  1.3058  0.9686  0.9686  0.4832  0.9068
  0.9068

  free energy =  -0.899394023528E+03  energy without entropy=  -0.899421483398E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.2239726E-04  (-0.3039337E-06)
 number of electron     595.9999875 magnetization 
 augmentation part       -4.7500091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3790
  3.3719  2.5558  2.0031  1.0782  1.0782  0.9752  0.9752  0.4832  1.1045  1.1045
  0.9091  0.9091

  free energy =  -0.899394045925E+03  energy without entropy=  -0.899421503955E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.2378714E-04  (-0.4481819E-06)
 number of electron     595.9999875 magnetization 
 augmentation part       -4.7500053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4206
  3.7874  2.5936  1.8715  1.1247  1.1247  1.3731  1.3731  0.9599  0.9599  0.4832
  0.9447  0.9447  0.9267

  free energy =  -0.899394069712E+03  energy without entropy=  -0.899421527534E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.8934760E-05  (-0.1049261E-06)
 number of electron     595.9999875 magnetization 
 augmentation part       -4.7500053 magnetization 

  free energy =  -0.899394078647E+03  energy without entropy=  -0.899421536514E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.4525       2 -87.4526       3 -87.4475       4 -87.4504       5 -87.6284
       6 -87.6367       7 -87.6218       8 -87.6142       9 -87.3546      10 -87.3454
      11 -87.3436      12 -87.3439      13 -87.4447      14 -87.4488      15 -87.4442
      16 -87.4459      17 -87.4469      18 -87.4500      19 -87.4521      20 -87.4474
      21 -87.6569      22 -87.6397      23 -87.6490      24 -87.6359      25 -87.3497
      26 -87.3568      27 -87.3517      28 -87.3467      29 -87.4426      30 -87.4390
      31 -87.4459      32 -87.4372      33 -87.4513      34 -87.4496      35 -87.4481
      36 -87.4519      37 -87.6307      38 -87.6376      39 -87.6350      40 -87.6435
      41 -87.3544      42 -87.3530      43 -87.3440      44 -87.3546      45 -87.4450
      46 -87.4443      47 -87.4401      48 -87.4471      49 -87.4517      50 -87.4525
      51 -87.4542      52 -87.4551      53 -87.6105      54 -87.6237      55 -87.6234
      56 -87.6415      57 -87.3447      58 -87.3358      59 -87.3540      60 -87.3496
      61 -87.4484      62 -87.4518      63 -87.4561      64 -87.4557      65 -87.4525
      66 -87.4538      67 -87.4480      68 -87.4564      69 -87.6526      70 -87.6402
      71 -87.6619      72 -87.6310      73 -87.3523      74 -87.3607      75 -87.3560
      76 -87.3683      77 -87.4472      78 -87.4466      79 -87.4442      80 -87.4437
      81 -87.4525      82 -87.4500      83 -87.4563      84 -87.4498      85 -87.6327
      86 -87.6448      87 -87.6270      88 -87.6362      89 -87.3553      90 -87.3562
      91 -87.3704      92 -87.3678      93 -87.4447      94 -87.4454      95 -87.4438
      96 -87.4406      97 -86.7867      98 -74.6169      99 -74.5473     100 -74.5820
     101 -74.5522     102 -74.5600     103 -74.5496     104 -74.5526     105 -74.5654
     106 -74.5592     107 -74.5133     108 -74.5662     109 -74.5402     110 -74.5626
     111 -74.5273     112 -74.5813     113 -74.5586     114 -74.5446     115 -74.5505
     116 -74.5383     117 -74.5133     118 -74.5630     119 -74.5603     120 -74.5420
     121 -74.5184     122 -38.6119     123 -38.4323     124 -38.6170     125 -38.5490
     126 -38.6819     127 -38.5604     128 -38.6145     129 -38.5057     130 -38.6693
     131 -38.5349     132 -38.6909     133 -38.5762     134 -38.6258     135 -38.5135
     136 -38.6773     137 -38.5593     138 -38.6505     139 -38.5733     140 -38.6346
     141 -38.5639     142 -38.6494     143 -38.5722     144 -38.6642     145 -38.5700
     146 -35.3714     147 -35.1847     148 -35.0711     149 -35.0290     150 -35.1342
     151 -35.2901     152 -35.5829     153 -35.2540     154 -35.0597     155 -35.0387
     156 -35.1876     157 -35.5668     158 -33.9222     159 -33.9199     160 -66.4611
     161 -66.5180     162 -52.5629     163 -52.5372     164 -52.6165     165 -52.5972
 
 
 
 E-fermi :   1.7389     XC(G=0):  -6.8169     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9747      2.00000
      2     -18.9715      2.00000
      3     -18.9171      2.00000
      4     -18.9120      2.00000
      5     -18.9114      2.00000
      6     -18.9087      2.00000
      7     -18.8133      2.00000
      8     -18.8073      2.00000
      9     -18.8025      2.00000
     10     -18.8001      2.00000
     11     -18.7921      2.00000
     12     -18.7832      2.00000
     13     -18.7674      2.00000
     14     -18.7630      2.00000
     15     -18.7587      2.00000
     16     -18.7463      2.00000
     17     -18.7412      2.00000
     18     -18.7379      2.00000
     19     -18.7167      2.00000
     20     -18.7158      2.00000
     21     -18.6988      2.00000
     22     -18.6934      2.00000
     23     -18.6423      2.00000
     24     -18.6416      2.00000
     25     -15.7296      2.00000
     26     -15.5202      2.00000
     27     -10.8021      2.00000
     28     -10.7490      2.00000
     29     -10.1204      2.00000
     30      -9.8438      2.00000
     31      -9.6522      2.00000
     32      -9.6517      2.00000
     33      -9.4003      2.00000
     34      -9.3982      2.00000
     35      -9.3025      2.00000
     36      -9.2955      2.00000
     37      -8.9159      2.00000
     38      -8.9136      2.00000
     39      -8.6918      2.00000
     40      -8.6689      2.00000
     41      -8.4702      2.00000
     42      -8.4683      2.00000
     43      -8.2723      2.00000
     44      -8.2701      2.00000
     45      -8.2335      2.00000
     46      -8.2293      2.00000
     47      -8.1676      2.00000
     48      -8.1630      2.00000
     49      -8.1116      2.00000
     50      -8.0090      2.00000
     51      -8.0071      2.00000
     52      -8.0015      2.00000
     53      -8.0005      2.00000
     54      -7.9988      2.00000
     55      -7.9909      2.00000
     56      -7.9428      2.00000
     57      -7.9420      2.00000
     58      -7.8980      2.00000
     59      -7.8945      2.00000
     60      -7.8930      2.00000
     61      -7.8920      2.00000
     62      -7.8824      2.00000
     63      -7.8800      2.00000
     64      -7.6613      2.00000
     65      -7.6474      2.00000
     66      -7.5936      2.00000
     67      -7.5915      2.00000
     68      -7.5849      2.00000
     69      -7.5825      2.00000
     70      -7.4525      2.00000
     71      -7.2735      2.00000
     72      -7.2640      2.00000
     73      -7.2104      2.00000
     74      -7.2095      2.00000
     75      -7.2080      2.00000
     76      -7.2071      2.00000
     77      -6.9392      2.00000
     78      -6.9367      2.00000
     79      -6.9337      2.00000
     80      -6.9254      2.00000
     81      -6.9125      2.00000
     82      -6.9055      2.00000
     83      -6.7513      2.00000
     84      -6.6828      2.00000
     85      -6.6790      2.00000
     86      -6.6001      2.00000
     87      -6.5996      2.00000
     88      -6.5986      2.00000
     89      -6.5959      2.00000
     90      -6.4553      2.00000
     91      -6.2520      2.00000
     92      -5.9774      2.00000
     93      -5.8702      2.00000
     94      -5.8650      2.00000
     95      -5.8266      2.00000
     96      -5.8239      2.00000
     97      -5.8209      2.00000
     98      -5.8176      2.00000
     99      -5.8114      2.00000
    100      -5.8076      2.00000
    101      -5.6990      2.00000
    102      -5.6950      2.00000
    103      -5.5581      2.00000
    104      -5.1645      2.00000
    105      -5.1635      2.00000
    106      -5.1589      2.00000
    107      -5.1575      2.00000
    108      -5.1555      2.00000
    109      -5.1539      2.00000
    110      -5.1215      2.00000
    111      -5.0447      2.00000
    112      -5.0326      2.00000
    113      -4.9516      2.00000
    114      -4.9513      2.00000
    115      -4.9501      2.00000
    116      -4.9499      2.00000
    117      -4.8078      2.00000
    118      -4.7877      2.00000
    119      -4.7835      2.00000
    120      -4.5799      2.00000
    121      -4.5694      2.00000
    122      -4.5673      2.00000
    123      -4.5584      2.00000
    124      -4.5553      2.00000
    125      -4.5204      2.00000
    126      -4.5172      2.00000
    127      -4.5096      2.00000
    128      -4.5060      2.00000
    129      -4.4984      2.00000
    130      -4.4884      2.00000
    131      -4.4375      2.00000
    132      -4.4158      2.00000
    133      -4.4022      2.00000
    134      -4.2965      2.00000
    135      -4.2264      2.00000
    136      -4.1180      2.00000
    137      -4.0996      2.00000
    138      -4.0154      2.00000
    139      -4.0093      2.00000
    140      -3.9748      2.00000
    141      -3.9012      2.00000
    142      -3.8960      2.00000
    143      -3.7565      2.00000
    144      -3.7424      2.00000
    145      -3.6848      2.00000
    146      -3.4182      2.00000
    147      -3.4134      2.00000
    148      -3.4076      2.00000
    149      -3.3654      2.00000
    150      -3.3526      2.00000
    151      -3.0242      2.00000
    152      -3.0208      2.00000
    153      -3.0127      2.00000
    154      -3.0079      2.00000
    155      -3.0017      2.00000
    156      -2.9953      2.00000
    157      -2.9597      2.00000
    158      -2.9518      2.00000
    159      -2.9454      2.00000
    160      -2.9362      2.00000
    161      -2.9334      2.00000
    162      -2.9203      2.00000
    163      -2.9183      2.00000
    164      -2.8596      2.00000
    165      -2.7660      2.00000
    166      -2.6517      2.00000
    167      -2.6506      2.00000
    168      -2.5948      2.00000
    169      -2.5906      2.00000
    170      -2.5739      2.00000
    171      -2.5676      2.00000
    172      -2.5224      2.00000
    173      -2.5175      2.00000
    174      -2.5102      2.00000
    175      -2.5018      2.00000
    176      -2.4990      2.00000
    177      -2.4930      2.00000
    178      -2.4872      2.00000
    179      -2.4654      2.00000
    180      -2.2544      2.00000
    181      -2.2523      2.00000
    182      -2.2397      2.00000
    183      -2.2272      2.00000
    184      -2.2189      2.00000
    185      -2.2091      2.00000
    186      -2.1754      2.00000
    187      -2.1704      2.00000
    188      -2.1633      2.00000
    189      -2.1539      2.00000
    190      -2.1506      2.00000
    191      -2.1468      2.00000
    192      -2.1432      2.00000
    193      -2.1394      2.00000
    194      -2.1034      2.00000
    195      -2.0974      2.00000
    196      -2.0276      2.00000
    197      -2.0183      2.00000
    198      -2.0042      2.00000
    199      -1.9916      2.00000
    200      -1.9478      2.00000
    201      -1.9458      2.00000
    202      -1.8478      2.00000
    203      -1.7406      2.00000
    204      -1.7390      2.00000
    205      -1.7365      2.00000
    206      -1.7321      2.00000
    207      -1.6959      2.00000
    208      -1.6920      2.00000
    209      -1.6824      2.00000
    210      -1.6753      2.00000
    211      -1.6498      2.00000
    212      -1.6456      2.00000
    213      -1.6413      2.00000
    214      -1.6354      2.00000
    215      -1.5082      2.00000
    216      -1.4826      2.00000
    217      -1.4566      2.00000
    218      -1.4478      2.00000
    219      -1.3484      2.00000
    220      -1.3370      2.00000
    221      -1.3354      2.00000
    222      -1.2600      2.00000
    223      -1.1212      2.00000
    224      -1.1169      2.00000
    225      -1.0912      2.00000
    226      -1.0719      2.00000
    227      -1.0715      2.00000
    228      -1.0635      2.00000
    229      -0.9401      2.00000
    230      -0.9368      2.00000
    231      -0.9341      2.00000
    232      -0.9325      2.00000
    233      -0.8861      2.00000
    234      -0.8852      2.00000
    235      -0.8379      2.00000
    236      -0.7930      2.00000
    237      -0.7879      2.00000
    238      -0.7812      2.00000
    239      -0.7777      2.00000
    240      -0.7358      2.00000
    241      -0.7250      2.00000
    242      -0.7176      2.00000
    243      -0.7151      2.00000
    244      -0.6739      2.00000
    245      -0.6727      2.00000
    246      -0.4864      2.00000
    247      -0.4610      2.00000
    248      -0.4572      2.00000
    249      -0.3382      2.00000
    250      -0.2537      2.00000
    251      -0.2517      2.00000
    252      -0.2493      2.00000
    253      -0.2488      2.00000
    254      -0.1984      2.00000
    255      -0.1962      2.00000
    256      -0.1952      2.00000
    257      -0.1874      2.00000
    258      -0.1775      2.00000
    259      -0.1524      2.00000
    260      -0.1508      2.00000
    261      -0.0500      2.00000
    262      -0.0402      2.00000
    263      -0.0397      2.00000
    264      -0.0328      2.00000
    265      -0.0231      2.00000
    266      -0.0168      2.00000
    267       0.1820      2.00000
    268       0.1901      2.00000
    269       0.2764      2.00000
    270       0.3153      2.00000
    271       0.3231      2.00000
    272       0.3282      2.00000
    273       0.3324      2.00000
    274       0.3721      2.00000
    275       0.3755      2.00000
    276       0.4131      2.00000
    277       0.4168      2.00000
    278       0.4497      2.00000
    279       0.5210      2.00000
    280       0.5212      2.00000
    281       0.5583      2.00000
    282       0.5594      2.00000
    283       0.7638      2.00000
    284       0.7670      2.00000
    285       0.8373      2.00000
    286       0.8518      2.00000
    287       0.8539      2.00000
    288       0.8993      2.00000
    289       0.9243      2.00000
    290       0.9326      2.00000
    291       0.9387      2.00000
    292       0.9431      2.00000
    293       1.2197      2.00149
    294       1.2670      2.00424
    295       1.2792      2.00543
    296       1.4917      2.07088
    297       1.5710      1.99903
    298       1.5991      1.91906
    299       2.4295     -0.00001
    300       2.6343     -0.00000
    301       2.6367     -0.00000
    302       2.6379     -0.00000
    303       2.6386     -0.00000
    304       2.6612     -0.00000
    305       2.7483     -0.00000
    306       2.7518     -0.00000
    307       2.8702     -0.00000
    308       3.0127     -0.00000
    309       3.0164     -0.00000
    310       3.1528     -0.00000
    311       3.3495     -0.00000
    312       3.3540     -0.00000
    313       3.3570     -0.00000
    314       3.3596     -0.00000
    315       3.3975     -0.00000
    316       3.4640     -0.00000
    317       3.4640     -0.00000
    318       3.5381     -0.00000
    319       3.5404     -0.00000
    320       3.5684     -0.00000
    321       3.5701     -0.00000
    322       3.5758     -0.00000
    323       3.5803     -0.00000
    324       3.5852     -0.00000
    325       3.5868     -0.00000
    326       3.6315     -0.00000
    327       3.6377     -0.00000
    328       3.7012     -0.00000
    329       3.7060     -0.00000
    330       3.7068     -0.00000
    331       3.7077     -0.00000
    332       3.7078     -0.00000
    333       3.8393     -0.00000
    334       3.8430     -0.00000
    335       3.9018     -0.00000
    336       3.9041     -0.00000
    337       3.9101     -0.00000
    338       3.9124     -0.00000
    339       3.9148     -0.00000
    340       3.9151     -0.00000
    341       3.9790     -0.00000
    342       3.9845     -0.00000
    343       3.9859     -0.00000
    344       4.2264     -0.00000
    345       4.2846     -0.00000
    346       4.2853     -0.00000
    347       4.2870     -0.00000
    348       4.2900     -0.00000
    349       4.2926     -0.00000
    350       4.2953     -0.00000
    351       4.3049     -0.00000
    352       4.3096     -0.00000
    353       4.4076     -0.00000
    354       4.4095     -0.00000
    355       4.5267     -0.00000
    356       4.5543     -0.00000
    357       4.5901     -0.00000
    358       4.5930     -0.00000
    359       4.5959     -0.00000
    360       4.5982     -0.00000
    361       4.6331     -0.00000
    362       4.6896     -0.00000
    363       4.7957     -0.00000
    364       4.8021     -0.00000
    365       4.8263     -0.00000
    366       4.8338     -0.00000
    367       4.8949     -0.00000
    368       4.9010     -0.00000
    369       5.0258     -0.00000
    370       5.0314     -0.00000
    371       5.0436     -0.00000
    372       5.0465     -0.00000
    373       5.2072     -0.00000
    374       5.2187     -0.00000
    375       5.2197     -0.00000
    376       5.2258     -0.00000
    377       5.2393     -0.00000
    378       5.2491     -0.00000
    379       5.2619     -0.00000
    380       5.2711     -0.00000
    381       5.2730     -0.00000
    382       5.2798     -0.00000
    383       5.2844     -0.00000
    384       5.3486     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9172      2.00000
      2     -18.9135      2.00000
      3     -18.9101      2.00000
      4     -18.9046      2.00000
      5     -18.8768      2.00000
      6     -18.8744      2.00000
      7     -18.8707      2.00000
      8     -18.8681      2.00000
      9     -18.8630      2.00000
     10     -18.8601      2.00000
     11     -18.8577      2.00000
     12     -18.8557      2.00000
     13     -18.7316      2.00000
     14     -18.7302      2.00000
     15     -18.7300      2.00000
     16     -18.7261      2.00000
     17     -18.7210      2.00000
     18     -18.7193      2.00000
     19     -18.7053      2.00000
     20     -18.7037      2.00000
     21     -18.6807      2.00000
     22     -18.6801      2.00000
     23     -18.6598      2.00000
     24     -18.6552      2.00000
     25     -15.7296      2.00000
     26     -15.5201      2.00000
     27     -10.8021      2.00000
     28     -10.7490      2.00000
     29      -9.5960      2.00000
     30      -9.5946      2.00000
     31      -9.3340      2.00000
     32      -9.3293      2.00000
     33      -9.3025      2.00000
     34      -9.1562      2.00000
     35      -9.1557      2.00000
     36      -9.1544      2.00000
     37      -9.1541      2.00000
     38      -8.9253      2.00000
     39      -8.9229      2.00000
     40      -8.9193      2.00000
     41      -8.9183      2.00000
     42      -8.8173      2.00000
     43      -8.8098      2.00000
     44      -8.6689      2.00000
     45      -8.4882      2.00000
     46      -8.4852      2.00000
     47      -8.4819      2.00000
     48      -8.4797      2.00000
     49      -8.2688      2.00000
     50      -8.2631      2.00000
     51      -8.1209      2.00000
     52      -8.1173      2.00000
     53      -8.1157      2.00000
     54      -8.1148      2.00000
     55      -7.8893      2.00000
     56      -7.8874      2.00000
     57      -7.8828      2.00000
     58      -7.8802      2.00000
     59      -7.8788      2.00000
     60      -7.8785      2.00000
     61      -7.8754      2.00000
     62      -7.8686      2.00000
     63      -7.7186      2.00000
     64      -7.7145      2.00000
     65      -7.5177      2.00000
     66      -7.5169      2.00000
     67      -7.5142      2.00000
     68      -7.5131      2.00000
     69      -7.4956      2.00000
     70      -7.4940      2.00000
     71      -7.4904      2.00000
     72      -7.4851      2.00000
     73      -7.1359      2.00000
     74      -7.1296      2.00000
     75      -7.1033      2.00000
     76      -7.0901      2.00000
     77      -7.0374      2.00000
     78      -7.0242      2.00000
     79      -7.0226      2.00000
     80      -7.0127      2.00000
     81      -7.0026      2.00000
     82      -6.9977      2.00000
     83      -6.9632      2.00000
     84      -6.9517      2.00000
     85      -6.9456      2.00000
     86      -6.9412      2.00000
     87      -6.4548      2.00000
     88      -6.3831      2.00000
     89      -6.3792      2.00000
     90      -6.2769      2.00000
     91      -6.2627      2.00000
     92      -5.9648      2.00000
     93      -5.9593      2.00000
     94      -5.7657      2.00000
     95      -5.7621      2.00000
     96      -5.7545      2.00000
     97      -5.7484      2.00000
     98      -5.6999      2.00000
     99      -5.6945      2.00000
    100      -5.6246      2.00000
    101      -5.6209      2.00000
    102      -5.6112      2.00000
    103      -5.6038      2.00000
    104      -5.2331      2.00000
    105      -5.2273      2.00000
    106      -5.1218      2.00000
    107      -5.0091      2.00000
    108      -5.0013      2.00000
    109      -4.9925      2.00000
    110      -4.9843      2.00000
    111      -4.7828      2.00000
    112      -4.7775      2.00000
    113      -4.7706      2.00000
    114      -4.7691      2.00000
    115      -4.5677      2.00000
    116      -4.5474      2.00000
    117      -4.5424      2.00000
    118      -4.5402      2.00000
    119      -4.5352      2.00000
    120      -4.4052      2.00000
    121      -4.3984      2.00000
    122      -4.3888      2.00000
    123      -4.3795      2.00000
    124      -4.3755      2.00000
    125      -4.3669      2.00000
    126      -4.3642      2.00000
    127      -4.2965      2.00000
    128      -4.2273      2.00000
    129      -4.1898      2.00000
    130      -4.1790      2.00000
    131      -4.1770      2.00000
    132      -4.1718      2.00000
    133      -4.0031      2.00000
    134      -3.9886      2.00000
    135      -3.9740      2.00000
    136      -3.9677      2.00000
    137      -3.7842      2.00000
    138      -3.7809      2.00000
    139      -3.6819      2.00000
    140      -3.6440      2.00000
    141      -3.6229      2.00000
    142      -3.6196      2.00000
    143      -3.6137      2.00000
    144      -3.3189      2.00000
    145      -3.3085      2.00000
    146      -3.2990      2.00000
    147      -3.2939      2.00000
    148      -3.2889      2.00000
    149      -3.2857      2.00000
    150      -2.9464      2.00000
    151      -2.9425      2.00000
    152      -2.9413      2.00000
    153      -2.9306      2.00000
    154      -2.8619      2.00000
    155      -2.8325      2.00000
    156      -2.8051      2.00000
    157      -2.8018      2.00000
    158      -2.7923      2.00000
    159      -2.7848      2.00000
    160      -2.7841      2.00000
    161      -2.7748      2.00000
    162      -2.7728      2.00000
    163      -2.7659      2.00000
    164      -2.7651      2.00000
    165      -2.7613      2.00000
    166      -2.7598      2.00000
    167      -2.7563      2.00000
    168      -2.6804      2.00000
    169      -2.6712      2.00000
    170      -2.6407      2.00000
    171      -2.6307      2.00000
    172      -2.6196      2.00000
    173      -2.6140      2.00000
    174      -2.6115      2.00000
    175      -2.6073      2.00000
    176      -2.5936      2.00000
    177      -2.5865      2.00000
    178      -2.5770      2.00000
    179      -2.5752      2.00000
    180      -2.5637      2.00000
    181      -2.5608      2.00000
    182      -2.4655      2.00000
    183      -2.4638      2.00000
    184      -2.2527      2.00000
    185      -2.2485      2.00000
    186      -2.2331      2.00000
    187      -2.1643      2.00000
    188      -2.1107      2.00000
    189      -2.1087      2.00000
    190      -2.1048      2.00000
    191      -2.1012      2.00000
    192      -2.0963      2.00000
    193      -2.0149      2.00000
    194      -2.0109      2.00000
    195      -1.9921      2.00000
    196      -1.9893      2.00000
    197      -1.9505      2.00000
    198      -1.9466      2.00000
    199      -1.9377      2.00000
    200      -1.9241      2.00000
    201      -1.8721      2.00000
    202      -1.8699      2.00000
    203      -1.8643      2.00000
    204      -1.8639      2.00000
    205      -1.8606      2.00000
    206      -1.8562      2.00000
    207      -1.8550      2.00000
    208      -1.8472      2.00000
    209      -1.8304      2.00000
    210      -1.8079      2.00000
    211      -1.7971      2.00000
    212      -1.7323      2.00000
    213      -1.7265      2.00000
    214      -1.7103      2.00000
    215      -1.6905      2.00000
    216      -1.6544      2.00000
    217      -1.6491      2.00000
    218      -1.5961      2.00000
    219      -1.5831      2.00000
    220      -1.5640      2.00000
    221      -1.5578      2.00000
    222      -1.5076      2.00000
    223      -1.5000      2.00000
    224      -1.4713      2.00000
    225      -1.4696      2.00000
    226      -1.4617      2.00000
    227      -1.4570      2.00000
    228      -1.4240      2.00000
    229      -1.3997      2.00000
    230      -1.3462      2.00000
    231      -1.2917      2.00000
    232      -1.2872      2.00000
    233      -1.2815      2.00000
    234      -1.2784      2.00000
    235      -1.1539      2.00000
    236      -1.1505      2.00000
    237      -1.0177      2.00000
    238      -1.0104      2.00000
    239      -1.0027      2.00000
    240      -0.9993      2.00000
    241      -0.9826      2.00000
    242      -0.9804      2.00000
    243      -0.8341      2.00000
    244      -0.8267      2.00000
    245      -0.8229      2.00000
    246      -0.8192      2.00000
    247      -0.8133      2.00000
    248      -0.8113      2.00000
    249      -0.8107      2.00000
    250      -0.8065      2.00000
    251      -0.7689      2.00000
    252      -0.7528      2.00000
    253      -0.4352      2.00000
    254      -0.4342      2.00000
    255      -0.4318      2.00000
    256      -0.4310      2.00000
    257      -0.3692      2.00000
    258      -0.3547      2.00000
    259      -0.3542      2.00000
    260      -0.3522      2.00000
    261      -0.3520      2.00000
    262      -0.3351      2.00000
    263      -0.2744      2.00000
    264      -0.2708      2.00000
    265      -0.2631      2.00000
    266      -0.2599      2.00000
    267      -0.1524      2.00000
    268      -0.1459      2.00000
    269      -0.0428      2.00000
    270      -0.0399      2.00000
    271      -0.0244      2.00000
    272      -0.0235      2.00000
    273       0.0883      2.00000
    274       0.1030      2.00000
    275       0.1275      2.00000
    276       0.1517      2.00000
    277       0.1530      2.00000
    278       0.1659      2.00000
    279       0.2523      2.00000
    280       0.2551      2.00000
    281       0.2694      2.00000
    282       0.2722      2.00000
    283       0.4095      2.00000
    284       0.4183      2.00000
    285       0.4319      2.00000
    286       0.4382      2.00000
    287       0.7645      2.00000
    288       0.7703      2.00000
    289       0.7726      2.00000
    290       0.7734      2.00000
    291       0.7745      2.00000
    292       0.7778      2.00000
    293       0.7815      2.00000
    294       0.7862      2.00000
    295       0.8533      2.00000
    296       0.8597      2.00000
    297       1.2769      2.00519
    298       1.5729      1.99469
    299       2.7223     -0.00000
    300       2.7285     -0.00000
    301       2.9579     -0.00000
    302       2.9601     -0.00000
    303       3.3316     -0.00000
    304       3.3392     -0.00000
    305       3.4430     -0.00000
    306       3.4549     -0.00000
    307       3.4952     -0.00000
    308       3.4958     -0.00000
    309       3.4992     -0.00000
    310       3.5002     -0.00000
    311       3.5951     -0.00000
    312       3.5967     -0.00000
    313       3.5988     -0.00000
    314       3.5997     -0.00000
    315       3.8692     -0.00000
    316       3.8769     -0.00000
    317       3.8785     -0.00000
    318       3.8823     -0.00000
    319       3.8915     -0.00000
    320       3.8929     -0.00000
    321       3.9056     -0.00000
    322       3.9079     -0.00000
    323       3.9152     -0.00000
    324       3.9202     -0.00000
    325       4.0898     -0.00000
    326       4.0940     -0.00000
    327       4.0991     -0.00000
    328       4.1019     -0.00000
    329       4.2838     -0.00000
    330       4.2875     -0.00000
    331       4.2907     -0.00000
    332       4.2922     -0.00000
    333       4.3653     -0.00000
    334       4.3698     -0.00000
    335       4.4251     -0.00000
    336       4.4286     -0.00000
    337       4.5842     -0.00000
    338       4.6010     -0.00000
    339       4.6184     -0.00000
    340       4.6361     -0.00000
    341       4.6927     -0.00000
    342       4.6945     -0.00000
    343       4.6965     -0.00000
    344       4.6983     -0.00000
    345       4.7341     -0.00000
    346       4.7363     -0.00000
    347       4.7408     -0.00000
    348       4.7423     -0.00000
    349       4.8590     -0.00000
    350       4.8684     -0.00000
    351       5.0005     -0.00000
    352       5.0129     -0.00000
    353       5.0187     -0.00000
    354       5.0260     -0.00000
    355       5.0304     -0.00000
    356       5.0352     -0.00000
    357       5.0367     -0.00000
    358       5.0398     -0.00000
    359       5.1804     -0.00000
    360       5.1888     -0.00000
    361       5.2219     -0.00000
    362       5.2244     -0.00000
    363       5.2260     -0.00000
    364       5.2269     -0.00000
    365       5.2538     -0.00000
    366       5.2602     -0.00000
    367       5.2733     -0.00000
    368       5.2768     -0.00000
    369       5.3335     -0.00000
    370       5.3391     -0.00000
    371       5.3507     -0.00000
    372       5.3519     -0.00000
    373       5.5100     -0.00000
    374       5.5229     -0.00000
    375       5.5261     -0.00000
    376       5.5268     -0.00000
    377       5.5281     -0.00000
    378       5.5327     -0.00000
    379       5.5366     -0.00000
    380       5.5444     -0.00000
    381       5.5567     -0.00000
    382       5.5627     -0.00000
    383       5.6574     -0.00000
    384       5.7802     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.908  26.383  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 26.383  36.818  -0.000   0.001  -0.000  -0.000   0.001  -0.000
 -0.000  -0.000   4.252   0.000  -0.000   7.927   0.000  -0.000
  0.000   0.001   0.000   4.252  -0.000   0.000   7.927  -0.000
 -0.000  -0.000  -0.000  -0.000   4.252  -0.000  -0.000   7.927
 -0.000  -0.000   7.927   0.000  -0.000  14.789   0.000  -0.000
  0.001   0.001   0.000   7.927  -0.000   0.000  14.789  -0.000
 -0.000  -0.000  -0.000  -0.000   7.927  -0.000  -0.000  14.788
 total augmentation occupancy for first ion, spin component:           1
  5.526  -2.061   0.000   0.001  -0.000  -0.001   0.001  -0.000
 -2.061   0.881   0.002  -0.006   0.001   0.000   0.001  -0.000
  0.000   0.002   2.902  -0.003  -0.000  -0.649   0.001  -0.000
  0.001  -0.006  -0.003   2.894   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.935  -0.000  -0.000  -0.654
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.001   0.001  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22998.74401-32324.58486 22846.03886    64.43425   -33.96340   101.48265
  Hartree 29911.57614-24212.74664 29715.90818    39.60046   -31.89521    70.28310
  E(xc)   -2177.70359 -2176.81241 -2178.98461     0.11413    -0.01032     0.10116
  Local  -60275.51558 49164.73377-60112.87617   -99.81601    66.75997  -169.40638
  n-local  2981.16614  3004.55342  2977.02545     0.71329     0.59435     1.10948
  augment  -403.04545  -395.21781  -383.83283    -0.20682    -0.10876    -0.11423
  Kinetic  6703.87630  6669.48743  6860.07013    -5.04424    -0.87440    -4.51059
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total        1.4489755     -8.2360949    -14.2999918     -0.2049411      0.5022414     -1.0548011
  in kB        0.6427168     -3.6532548     -6.3429956     -0.0909050      0.2227774     -0.4678743
  external PRESSURE =      -3.1178445 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.433E-01 0.275E+02 0.152E+01   -.271E-01 -.274E+02 -.168E+01   -.264E-01 -.506E-01 0.136E+00   0.661E-06 -.126E-05 0.475E-04
   0.222E-01 -.158E+02 0.172E+01   -.976E-02 0.158E+02 -.155E+01   -.234E-01 0.416E-01 -.144E+00   0.236E-06 0.195E-04 0.376E-04
   0.103E-01 0.274E+02 0.151E+01   0.267E-03 -.273E+02 -.132E+01   -.246E-01 -.437E-01 -.163E+00   0.158E-06 0.199E-04 0.408E-04
   -.420E-02 -.163E+02 0.855E+00   0.154E-01 0.162E+02 -.104E+01   -.240E-01 0.602E-01 0.154E+00   -.181E-06 0.367E-04 0.197E-04
   0.302E+01 -.132E+03 -.121E+02   -.331E+01 0.132E+03 0.143E+02   0.271E+00 0.118E+01 -.208E+01   0.233E-04 0.216E-03 -.148E-03
   0.544E+01 0.147E+03 0.322E+02   -.565E+01 -.146E+03 -.345E+02   0.178E+00 -.998E+00 0.213E+01   -.367E-04 0.108E-03 -.135E-03
   0.514E+01 -.127E+03 0.378E+02   -.540E+01 0.126E+03 -.399E+02   0.241E+00 0.154E+01 0.203E+01   0.565E-04 0.292E-03 -.923E-05
   0.402E+01 0.148E+03 -.221E+02   -.441E+01 -.147E+03 0.242E+02   0.328E+00 -.126E+01 -.191E+01   0.589E-04 -.316E-03 -.262E-03
   0.123E+01 0.120E+03 0.116E+01   -.116E+01 -.120E+03 -.215E+01   -.562E-01 0.276E+00 0.950E+00   -.900E-05 -.146E-03 -.849E-04
   0.701E+00 -.111E+03 0.896E+01   -.642E+00 0.112E+03 -.787E+01   -.390E-01 -.254E+00 -.103E+01   -.199E-05 0.111E-03 -.791E-04
   0.101E+01 0.117E+03 0.621E+01   -.939E+00 -.117E+03 -.518E+01   -.680E-01 0.462E+00 -.950E+00   0.137E-04 -.118E-03 -.513E-04
   0.795E+00 -.113E+03 0.373E+00   -.736E+00 0.114E+03 -.140E+01   -.819E-01 -.355E+00 0.939E+00   0.467E-05 0.146E-03 -.572E-04
   -.269E+00 -.591E+02 0.161E+01   0.244E+00 0.592E+02 -.192E+01   -.226E-02 -.425E+00 0.516E+00   -.363E-06 0.110E-05 0.692E-05
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   0.623E+02 0.123E+03 -.286E+02   -.695E+02 -.127E+03 0.320E+02   0.694E+01 0.343E+01 -.324E+01   -.527E-04 0.261E-03 0.205E-05
   0.601E+02 0.117E+03 0.239E+02   -.669E+02 -.120E+03 -.275E+02   0.669E+01 0.321E+01 0.347E+01   0.455E-04 0.916E-04 -.218E-04
   0.618E+02 0.117E+03 -.235E+02   -.690E+02 -.121E+03 0.273E+02   0.693E+01 0.308E+01 -.351E+01   -.776E-04 0.121E-03 0.903E-04
   0.594E+02 0.118E+03 0.313E+02   -.658E+02 -.121E+03 -.351E+02   0.652E+01 0.275E+01 0.380E+01   0.175E-03 0.357E-03 0.131E-03
   0.619E+02 0.115E+03 -.298E+02   -.692E+02 -.118E+03 0.337E+02   0.693E+01 0.321E+01 -.361E+01   -.194E-03 -.563E-04 0.618E-04
   0.594E+02 0.114E+03 0.356E+02   -.660E+02 -.116E+03 -.396E+02   0.654E+01 0.301E+01 0.390E+01   0.383E-04 0.495E-04 0.740E-04
   0.622E+02 0.121E+03 -.307E+02   -.697E+02 -.124E+03 0.346E+02   0.699E+01 0.319E+01 -.363E+01   -.178E-03 0.245E-03 0.900E-04
   0.606E+02 0.115E+03 0.259E+02   -.675E+02 -.118E+03 -.297E+02   0.667E+01 0.314E+01 0.367E+01   0.285E-04 0.563E-04 -.832E-05
   0.622E+02 -.123E+03 0.280E+02   -.690E+02 0.127E+03 -.308E+02   0.684E+01 -.365E+01 0.269E+01   0.122E-03 -.137E-03 0.804E-04
   0.584E+02 -.115E+03 -.216E+02   -.649E+02 0.119E+03 0.249E+02   0.652E+01 -.355E+01 -.325E+01   0.128E-03 0.830E-05 -.517E-04
   0.612E+02 -.112E+03 0.230E+02   -.682E+02 0.115E+03 -.259E+02   0.685E+01 -.373E+01 0.283E+01   0.392E-04 0.895E-04 0.313E-04
   0.597E+02 -.117E+03 -.322E+02   -.664E+02 0.120E+03 0.355E+02   0.668E+01 -.336E+01 -.321E+01   0.128E-03 -.949E-04 -.122E-03
   0.616E+02 -.119E+03 0.204E+02   -.688E+02 0.122E+03 -.241E+02   0.691E+01 -.331E+01 0.339E+01   -.703E-04 -.979E-04 -.715E-04
   0.615E+02 -.123E+03 -.234E+02   -.684E+02 0.126E+03 0.268E+02   0.678E+01 -.332E+01 -.323E+01   0.727E-04 -.209E-03 -.126E-05
   0.622E+02 -.119E+03 0.334E+02   -.695E+02 0.122E+03 -.372E+02   0.694E+01 -.317E+01 0.356E+01   -.114E-03 -.680E-04 -.161E-04
   0.608E+02 -.102E+03 -.307E+02   -.676E+02 0.105E+03 0.351E+02   0.664E+01 -.258E+01 -.421E+01   -.275E-04 0.783E-04 -.335E-05
   0.619E+02 -.108E+03 0.309E+02   -.692E+02 0.111E+03 -.351E+02   0.687E+01 -.294E+01 0.393E+01   -.139E-03 0.110E-03 -.739E-04
   0.616E+02 -.111E+03 -.375E+02   -.684E+02 0.114E+03 0.414E+02   0.668E+01 -.295E+01 -.374E+01   0.556E-04 -.401E-04 -.911E-04
   0.623E+02 -.118E+03 0.229E+02   -.698E+02 0.121E+03 -.268E+02   0.700E+01 -.311E+01 0.366E+01   -.176E-03 -.906E-04 -.126E-03
   0.603E+02 -.120E+03 -.278E+02   -.672E+02 0.123E+03 0.317E+02   0.668E+01 -.310E+01 -.374E+01   0.287E-04 -.172E-03 -.401E-05
   0.914E+01 -.407E+02 0.939E+01   -.972E+01 0.453E+02 -.123E+02   0.675E+00 -.467E+01 0.284E+01   0.235E-04 0.738E-05 -.197E-03
   0.513E+02 -.108E+02 -.559E+02   -.555E+02 0.104E+02 0.588E+02   0.433E+01 0.396E+00 -.307E+01   0.642E-04 -.411E-04 -.340E-03
   -.457E+02 -.145E+02 -.578E+02   0.497E+02 0.152E+02 0.610E+02   -.404E+01 -.849E+00 -.334E+01   -.575E-04 -.147E-04 -.363E-03
   -.417E+02 -.189E+02 -.549E+02   0.456E+02 0.174E+02 0.580E+02   -.384E+01 0.168E+01 -.321E+01   -.345E-04 -.123E-03 -.255E-03
   0.527E+02 -.313E+02 -.550E+02   -.567E+02 0.320E+02 0.579E+02   0.419E+01 -.789E+00 -.311E+01   0.570E-04 -.123E-03 -.268E-03
   0.188E+02 0.116E+00 0.140E+02   -.200E+02 -.431E+01 -.171E+02   0.137E+01 0.433E+01 0.307E+01   0.298E-04 -.500E-04 -.105E-03
   0.219E+01 -.374E+02 -.164E+02   -.181E+01 0.424E+02 0.201E+02   -.221E+00 -.469E+01 -.339E+01   0.248E-04 -.345E-04 0.126E-03
   -.318E+02 -.121E+02 0.674E+02   0.351E+02 0.130E+02 -.719E+02   -.305E+01 -.947E+00 0.446E+01   -.458E-04 -.229E-04 0.358E-03
   0.602E+02 -.875E+01 0.379E+02   -.643E+02 0.861E+01 -.392E+02   0.475E+01 0.289E+00 0.168E+01   0.964E-04 -.314E-04 0.269E-03
   0.617E+02 -.294E+02 0.393E+02   -.657E+02 0.302E+02 -.407E+02   0.467E+01 -.102E+01 0.166E+01   0.815E-04 -.960E-04 0.221E-03
   -.282E+02 -.192E+02 0.693E+02   0.312E+02 0.182E+02 -.738E+02   -.288E+01 0.112E+01 0.448E+01   -.282E-04 -.103E-03 0.276E-03
   0.111E+02 0.483E+01 -.113E+02   -.114E+02 -.100E+02 0.147E+02   0.438E+00 0.488E+01 -.305E+01   0.313E-04 0.142E-05 0.765E-04
   -.377E+02 -.263E+02 0.234E+01   0.396E+02 0.289E+02 -.238E+01   -.188E+01 -.244E+01 0.546E-01   -.472E-04 -.405E-04 -.723E-05
   -.341E+02 -.997E+01 0.481E+01   0.356E+02 0.720E+01 -.502E+01   -.159E+01 0.261E+01 0.209E+00   -.271E-04 -.154E-04 0.564E-05
   -.150E+02 -.978E+02 -.591E+01   0.161E+02 0.983E+02 -.386E+01   -.110E+01 -.270E+00 0.983E+01   0.175E-03 -.316E-03 -.699E-03
   -.308E+02 -.832E+02 0.184E+02   0.357E+02 0.827E+02 -.112E+02   -.534E+01 0.598E+00 -.778E+01   0.153E-03 -.225E-03 0.562E-03
   0.714E+01 -.107E+03 -.126E+03   -.749E+01 0.109E+03 0.128E+03   0.181E+00 -.227E+01 -.217E+01   -.774E-07 0.428E-04 -.958E-03
   0.258E+02 -.459E+02 -.116E+03   -.266E+02 0.430E+02 0.118E+03   0.471E+00 0.237E+01 -.193E+01   -.190E-05 -.531E-03 -.660E-03
   0.265E+02 -.952E+02 0.108E+03   -.277E+02 0.975E+02 -.110E+03   0.387E+00 -.300E+01 0.172E+01   0.609E-04 -.307E-04 0.850E-03
   0.440E+02 -.409E+02 0.119E+03   -.455E+02 0.388E+02 -.121E+03   0.818E+00 0.276E+01 0.191E+01   0.548E-04 -.336E-03 0.624E-03
 -----------------------------------------------------------------------------------------------
   0.652E+03 0.202E+01 -.300E+01   0.355E-13 -.203E-11 0.227E-12   -.652E+03 -.180E+01 0.304E+01   0.565E-04 0.235E-02 -.102E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.009793      0.012116     -0.020938
      0.00000     12.39458      3.05075        -0.010590     -0.010335      0.025351
      1.93346     10.46111      5.78509        -0.013653      0.000431      0.023567
      1.93346     12.39458      1.68358        -0.012374      0.000554     -0.026992
     -0.02077     18.08645      4.43309        -0.018272      0.303901      0.069893
     -0.01423      4.74589      3.03023        -0.026413     -0.130532     -0.132243
      1.91427     18.07317      5.78217        -0.019331      0.498207     -0.048319
      1.91950      4.78026      1.68004        -0.058862     -0.383886      0.151548
     -0.04500      6.64750      4.42869         0.015217     -0.197132     -0.044940
     -0.04128     16.19308      3.03003         0.020792      0.220623      0.055208
      1.88581      6.64675      5.76716         0.003768     -0.041233      0.081772
      1.89360     16.20343      1.70127        -0.022020      0.095053     -0.090782
      0.00000     14.32804      4.41792        -0.027026     -0.299246      0.204942
      0.00000      8.52765      3.05075        -0.032391      0.259558     -0.187653
      1.93346     14.32804      5.78509        -0.020647     -0.288688     -0.176081
      1.93346      8.52765      1.68358        -0.027260      0.253741      0.147708
      0.00000     10.46111      9.88659        -0.015497     -0.000602     -0.023097
      0.00000     12.39458      8.51942        -0.009305     -0.005474      0.026993
      1.93346     10.46111     11.25376        -0.013796      0.003031      0.022609
      1.93346     12.39458      7.15225        -0.013808     -0.007067     -0.030342
     -0.03434     18.09474      9.88842         0.042633      0.388443      0.094007
     -0.03857      4.75483      8.51665         0.041591     -0.344998     -0.098648
      1.89884     18.09941     11.24538         0.042206      0.383593     -0.062571
      1.89164      4.75542      7.16016         0.046232     -0.364768      0.072201
     -0.04344      6.65000      9.90619         0.031901     -0.090006     -0.074120
     -0.04396     16.20287      8.49952         0.040840      0.060229      0.100132
      1.89057      6.64804     11.23557         0.014472     -0.096844      0.090119
      1.89652     16.19219      7.18320        -0.003881      0.111240     -0.113577
      0.00000     14.32804      9.88659        -0.038995     -0.262109      0.178226
      0.00000      8.52765      8.51942        -0.029908      0.249714     -0.159760
      1.93346     14.32804     11.25376        -0.025462     -0.247696     -0.180375
      1.93346      8.52765      7.15225        -0.036013      0.236441      0.157519
      0.00000     10.46111     15.35526        -0.011324     -0.001341     -0.010781
      0.00000     12.39458     13.98809        -0.014434     -0.002598      0.020648
      1.93346     10.46111      0.31642        -0.012920      0.016831      0.026259
      1.93346     12.39458     12.62092        -0.011523     -0.007257     -0.011806
     -0.03734     18.08894     15.35691         0.049198      0.430334      0.077974
     -0.03924      4.75253     13.97992         0.052999     -0.390888     -0.087852
      1.89485     18.09605      0.30563         0.040909      0.353169     -0.072727
      1.89507      4.75132     12.62748         0.030904     -0.373288      0.084254
     -0.04846      6.64484     15.36974         0.033279     -0.052299     -0.069864
     -0.03992     16.20047     13.96307         0.016261      0.092352      0.090140
      1.89210      6.66155      0.28016         0.028327     -0.086009      0.123635
      1.89423     16.20538     12.63865         0.015835      0.091714     -0.099678
      0.00000     14.32804     15.35526        -0.029391     -0.261635      0.177562
      0.00000      8.52765     13.98809        -0.044614      0.237327     -0.170647
      1.93346     14.32804      0.31642        -0.024279     -0.245875     -0.197045
      1.93346      8.52765     12.62092        -0.031257      0.220506      0.186643
      3.86693     10.46111      4.41792        -0.015340      0.014267     -0.023619
      3.86693     12.39458      3.05075        -0.013335     -0.003573      0.023063
      5.80039     10.46111      5.78509        -0.013013     -0.000607      0.009778
      5.80039     12.39458      1.68358        -0.012224     -0.001026     -0.015667
      3.83794     18.08363      4.41570        -0.006541      0.445816      0.093498
      3.83897      4.76364      3.05626         0.038771     -0.427627     -0.126068
      5.76693     18.09539      5.76684         0.086182      0.435097     -0.103984
      5.76808      4.73983      1.69794         0.068850     -0.269604      0.166894
      3.82328      6.64884      4.44700         0.026796     -0.013184     -0.092736
      3.82400     16.20465      3.02686         0.023215     -0.020546      0.058024
      5.75888      6.64282      5.76797         0.036818     -0.068967      0.109936
      5.75591     16.20380      1.70359         0.061897      0.117503     -0.107614
      3.86693     14.32804      4.41792        -0.032633     -0.222114      0.154940
      3.86693      8.52765      3.05075        -0.029944      0.200068     -0.136403
      5.80039     14.32804      5.78509        -0.031959     -0.239692     -0.184977
      5.80039      8.52765      1.68358        -0.030066      0.213355      0.168096
      3.86693     10.46111      9.88659        -0.011258     -0.001381     -0.015290
      3.86693     12.39458      8.51942        -0.014914      0.000425      0.016351
      5.80039     10.46111     11.25376        -0.009848     -0.001256      0.018404
      5.80039     12.39458      7.15225        -0.011686      0.000019     -0.010901
      3.83124     18.10426      9.88982         0.040933      0.461224      0.050045
      3.82325      4.74668      8.52091         0.040194     -0.410917     -0.073499
      5.76453     18.10469     11.24150         0.056496      0.400188     -0.072681
      5.75673      4.74943      7.16875         0.065297     -0.368840      0.095330
      3.82231      6.64513      9.90658         0.027849     -0.062163     -0.088652
      3.83248     16.21161      8.49940         0.008579      0.018211      0.129833
      5.75640      6.64726     11.23489         0.021066     -0.103129      0.088580
      5.76149     16.20815      7.16876         0.011636      0.108582     -0.076900
      3.86693     14.32804      9.88659        -0.014310     -0.206584      0.159449
      3.86693      8.52765      8.51942        -0.033520      0.206101     -0.153904
      5.80039     14.32804     11.25376        -0.034557     -0.242514     -0.169571
      5.80039      8.52765      7.15225        -0.024553      0.212073      0.158838
      3.86693     10.46111     15.35526        -0.014685     -0.001605     -0.007808
      3.86693     12.39458     13.98809        -0.011371      0.002193      0.015745
      5.80039     10.46111      0.31642        -0.013284      0.005232      0.004350
      5.80039     12.39458     12.62092        -0.011725     -0.002925     -0.006794
      3.83018     18.09525     15.35974         0.047975      0.470784      0.054686
      3.82843      4.75179     13.98337         0.049485     -0.449887     -0.072119
      5.76444     18.09748      0.30458         0.046223      0.355135     -0.075059
      5.75938      4.75127     12.62917         0.050644     -0.372056      0.082949
      3.83305      6.64323     15.37418        -0.010072     -0.016980     -0.107765
      3.82687     16.20573     13.96569         0.010442      0.067107      0.094040
      5.75969      6.64001      0.30467         0.033472     -0.111585      0.085358
      5.75929     16.20850     12.63835         0.023399      0.102157     -0.115658
      3.86693     14.32804     15.35526        -0.026794     -0.243973      0.167503
      3.86693      8.52765     13.98809        -0.006560      0.208641     -0.158277
      5.80039     14.32804      0.31642        -0.034632     -0.236728     -0.193161
      5.80039      8.52765     12.62092        -0.035373      0.236322      0.172163
      7.31344     24.95450      8.62822        -0.142046     -0.010190      0.271896
      0.12283      3.27404      3.84720        -0.246911     -0.206507      0.186204
      2.04055      3.30536      0.86307        -0.422809     -0.350251     -0.346784
      0.10806      3.28890      9.35500         0.017165      0.050599      0.040879
      2.03058      3.29844      6.30864        -0.032625     -0.027847     -0.068799
      0.09564      3.28358     14.81453         0.281835      0.206422     -0.088614
      2.03069      3.27598     11.80532         0.074510      0.092069     -0.034174
      3.94711      3.28020      3.87449         0.314808      0.240147     -0.089489
      5.86797      3.24789      0.91058        -0.103640     -0.023633     -0.229110
      3.95438      3.26797      9.34695         0.414243      0.333777     -0.171575
      5.89353      3.26762      6.36577         0.071520      0.074177     -0.051124
      3.96125      3.27204     14.80920         0.474848      0.356412     -0.185428
      5.89212      3.27065     11.81944         0.129474      0.108371     -0.034077
      0.10332     19.56133      3.61284         0.080953     -0.014460     -0.063829
      2.05297     19.55034      6.60304         0.012411      0.001111      0.110738
      0.10670     19.55091      9.03411         0.153855     -0.097720      0.023714
      2.03944     19.56914     12.07856        -0.021688     -0.055780      0.059855
      0.09137     19.56354     14.52903         0.306565     -0.222513      0.097277
      2.02705     19.56690      1.13535         0.070653     -0.077348      0.032389
      3.94710     19.56105      3.59136         0.403458     -0.243994      0.111419
      5.86326     19.60236      6.53808         0.214671     -0.238607     -0.003769
      3.95518     19.58725      9.06639         0.440635     -0.355540      0.169215
      5.89106     19.58966     12.05142         0.100250     -0.144799      0.028654
      3.95470     19.57562     14.53314         0.469847     -0.367996      0.201426
      5.90229     19.57895      1.11073         0.138435     -0.137174     -0.002148
      7.01745      2.84458      4.12252         0.245304      0.251519     -0.006165
      1.20985      2.88745      0.52175         0.492378      0.481607      0.153150
      7.01819      2.89562      9.69997        -0.053215      0.124566      0.095821
      1.21181      2.89938      5.95212         0.000248      0.210006     -0.041536
      7.01416      2.90756     15.17947        -0.325824     -0.009824      0.195706
      1.21937      2.91346     11.40184        -0.096162      0.142890     -0.101272
      3.12878      2.94230      4.27211        -0.304313      0.021866      0.236516
      5.05747      2.93380      0.45478         0.111056      0.180669     -0.000736
      3.14701      2.92033      9.75102        -0.429174     -0.031273      0.278434
      5.09976      2.93038      5.90930        -0.107247      0.127784     -0.107415
      3.15327      2.92890     15.21233        -0.504834     -0.063762      0.312425
      5.08883      2.91929     11.39440        -0.157077      0.107719     -0.129110
      7.00963     19.97486      3.30422        -0.047181     -0.141539     -0.072620
      1.25000     19.95901      6.98584         0.008346     -0.274589     -0.000405
      7.02277     19.96801      8.71395        -0.172642     -0.071273     -0.119965
      1.22240     19.95295     12.45409        -0.009557     -0.182077      0.056714
      7.01180     19.92642     14.14609        -0.322541     -0.005864     -0.211418
      1.20741     19.94148      1.50852        -0.105352     -0.127798      0.102605
      3.13476     19.90518      3.19163        -0.382501      0.001284     -0.254737
      5.06996     19.88408      7.02561        -0.236980     -0.027630      0.194501
      3.15426     19.90389      8.62479        -0.437840      0.032757     -0.299393
      5.08308     19.91891     12.48759        -0.123861     -0.094498      0.125028
      3.14456     19.90983     14.12606        -0.482624      0.061146     -0.317847
      5.10058     19.92359      1.54234        -0.181697     -0.080229      0.151756
      6.38171     27.04774     10.51981         0.104329     -0.097194     -0.074190
      5.60194     26.02668     11.74392         0.153490      0.044440     -0.201659
      7.35954     26.28833     11.80196         0.001046     -0.175416     -0.145978
      7.15385     23.40202     11.69723         0.024439      0.188897     -0.137479
      5.45311     23.92421     11.67623         0.203727     -0.063892     -0.245532
      6.07222     22.88188     10.38111         0.137258      0.137441     -0.039980
      6.12261     27.17961      7.09061         0.166722      0.291381      0.310990
      6.68716     26.49240      5.54955         0.211753     -0.072184     -0.048978
      5.00213     26.23804      6.06788         0.666565      0.150432      0.327894
      4.85964     24.14773      6.00370         0.616082     -0.250291      0.317753
      6.49562     23.69477      5.46478         0.179596      0.064577      0.018293
      5.83485     23.00166      6.96111         0.122609     -0.325360      0.296681
      0.46077     26.15126      8.60564        -0.004704      0.156187      0.011591
      0.32028     23.66871      8.52599        -0.032476     -0.165247     -0.006746
      6.64120     24.93986     10.25419        -0.006744      0.198051      0.065710
      6.40846     25.05611      7.14622        -0.395782      0.164423     -0.611765
      6.50842     26.12198     11.10467        -0.167859      0.280496     -0.056972
      6.33789     23.74309     11.02000        -0.329102     -0.521422      0.061497
      6.06869     26.30989      6.44296        -0.820186     -0.695924     -0.016151
      5.90380     23.91151      6.37207        -0.682236      0.660083     -0.116585
 -----------------------------------------------------------------------------------
    total drift:                               -0.065144      0.225756      0.042689


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -899.3940786468 eV

  energy  without entropy=     -899.4215365137  energy(sigma->0) =     -899.40323127
 
 d Force = 0.3590113E+00[ 0.291E+00, 0.427E+00]  d Energy = 0.3593901E+00-0.379E-03
 d Force = 0.1399051E+02[ 0.150E+02, 0.130E+02]  d Ewald  = 0.1399098E+02-0.465E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.359390  1 .order   -0.359011   -0.426938   -0.291084
  (g-gl).g = 0.219E+01      g.g   = 0.165E+01  gl.gl    = 0.269E+01
 g(Force)  = 0.165E+01   g(Stress)= 0.000E+00 ortho     =-0.243E-02
 gamma     =   0.81321
 trial     =   0.25978
 opt step  =   0.81640  (harmonic =   0.81640) maximal distance =0.12294664
 next E    =  -899.705542   (d E  =  -0.67085)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1066855E+00  (-0.9607403E+01)
 number of electron     595.9999843 magnetization 
 augmentation part       -4.7822371 magnetization 

  free energy =  -0.899287384194E+03  energy without entropy=  -0.899315102654E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3675965E+00  (-0.3948558E+00)
 number of electron     595.9999843 magnetization 
 augmentation part       -4.7162722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0188
  1.0188

  free energy =  -0.899654980660E+03  energy without entropy=  -0.899682404973E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.1389869E-01  (-0.1177440E-01)
 number of electron     595.9999842 magnetization 
 augmentation part       -4.6861901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4495
  0.9906  1.9085

  free energy =  -0.899668879351E+03  energy without entropy=  -0.899694829394E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1899974E-01  (-0.1043500E-01)
 number of electron     595.9999843 magnetization 
 augmentation part       -4.7248805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2607
  2.2239  0.9099  0.6482

  free energy =  -0.899687879094E+03  energy without entropy=  -0.899717600496E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.4758227E-02  (-0.1610812E-02)
 number of electron     595.9999843 magnetization 
 augmentation part       -4.7270122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2608
  2.3489  1.0182  1.0182  0.6578

  free energy =  -0.899683120868E+03  energy without entropy=  -0.899709696001E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.8665307E-04  (-0.1221051E-02)
 number of electron     595.9999843 magnetization 
 augmentation part       -4.7145879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2074
  2.5590  1.0172  1.0172  0.8305  0.6130

  free energy =  -0.899683034215E+03  energy without entropy=  -0.899709779837E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.3555958E-03  (-0.2553489E-03)
 number of electron     595.9999843 magnetization 
 augmentation part       -4.7098631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1988
  2.5737  0.9973  0.9973  1.0197  1.0197  0.5849

  free energy =  -0.899683389810E+03  energy without entropy=  -0.899709942617E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1748349E-03  (-0.7734373E-04)
 number of electron     595.9999843 magnetization 
 augmentation part       -4.7128963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2771
  2.6717  1.7941  0.9470  0.9470  1.1516  0.8346  0.5940

  free energy =  -0.899683564645E+03  energy without entropy=  -0.899710163180E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.2586976E-03  (-0.2425808E-04)
 number of electron     595.9999843 magnetization 
 augmentation part       -4.7119270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2284
  2.6800  1.9624  0.9205  0.9205  1.0558  0.5832  0.8523  0.8523

  free energy =  -0.899683823343E+03  energy without entropy=  -0.899710375616E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9418733E-04  (-0.6121264E-05)
 number of electron     595.9999843 magnetization 
 augmentation part       -4.7113064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2593
  2.6956  2.0017  1.1696  1.1696  0.9690  0.9690  0.5884  0.8853  0.8853

  free energy =  -0.899683917530E+03  energy without entropy=  -0.899710485642E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.1208743E-03  (-0.4572470E-05)
 number of electron     595.9999843 magnetization 
 augmentation part       -4.7120140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2424
  2.7776  2.2010  1.1481  1.1481  0.8893  0.8893  1.0032  1.0032  0.5852  0.7788

  free energy =  -0.899684038404E+03  energy without entropy=  -0.899710599016E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.6970472E-04  (-0.1019185E-05)
 number of electron     595.9999843 magnetization 
 augmentation part       -4.7119453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2846
  2.7457  2.3485  1.7452  1.1431  0.5863  0.9241  0.9241  0.9560  0.9560  0.9007
  0.9007

  free energy =  -0.899684108109E+03  energy without entropy=  -0.899710688570E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.7697689E-04  (-0.9396127E-06)
 number of electron     595.9999843 magnetization 
 augmentation part       -4.7120267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3448
  3.3772  2.6016  1.9211  1.0663  1.0663  0.9090  0.9090  1.0676  0.9673  0.9673
  0.5835  0.7021

  free energy =  -0.899684185086E+03  energy without entropy=  -0.899710747751E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.6028339E-04  (-0.1284600E-05)
 number of electron     595.9999843 magnetization 
 augmentation part       -4.7120048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3386
  3.5278  2.5485  1.9770  1.2078  1.2078  0.9209  0.9209  0.9896  0.9896  0.5847
  0.9456  0.7909  0.7909

  free energy =  -0.899684245369E+03  energy without entropy=  -0.899710824465E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.2387191E-04  (-0.3949277E-06)
 number of electron     595.9999843 magnetization 
 augmentation part       -4.7118375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3905
  4.2292  2.6199  2.0633  1.1191  1.1191  0.9164  0.9164  1.1514  1.1514  0.5843
  0.9552  0.9552  0.8428  0.8428

  free energy =  -0.899684269241E+03  energy without entropy=  -0.899710844612E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(  16)  ---------------------------------------



 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.2259085E-04  (-0.3409952E-06)
 number of electron     595.9999843 magnetization 
 augmentation part       -4.7117817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4129
  4.5716  2.6681  2.1730  1.2816  1.2816  0.9107  0.9107  0.9756  0.9756  1.1878
  1.1878  0.8731  0.8731  0.5841  0.7392

  free energy =  -0.899684291832E+03  energy without entropy=  -0.899710871264E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(  17)  ---------------------------------------



 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.1104763E-04  (-0.2356787E-06)
 number of electron     595.9999843 magnetization 
 augmentation part       -4.7117812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4487
  5.0933  2.6647  2.2849  1.2498  1.2498  1.4518  1.0879  1.0879  0.9114  0.9114
  1.2768  0.5841  0.9229  0.8197  0.8197  0.7630

  free energy =  -0.899684302880E+03  energy without entropy=  -0.899710880408E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(  18)  ---------------------------------------



 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.8957242E-05  (-0.1507511E-06)
 number of electron     595.9999843 magnetization 
 augmentation part       -4.7117812 magnetization 

  free energy =  -0.899684311837E+03  energy without entropy=  -0.899710887534E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.4588       2 -87.4582       3 -87.4543       4 -87.4566       5 -87.6345
       6 -87.6588       7 -87.6285       8 -87.6514       9 -87.3597      10 -87.3443
      11 -87.3494      12 -87.3400      13 -87.4498      14 -87.4555      15 -87.4490
      16 -87.4521      17 -87.4529      18 -87.4553      19 -87.4582      20 -87.4539
      21 -87.6610      22 -87.6447      23 -87.6550      24 -87.6425      25 -87.3460
      26 -87.3512      27 -87.3463      28 -87.3441      29 -87.4442      30 -87.4443
      31 -87.4496      32 -87.4452      33 -87.4562      34 -87.4535      35 -87.4551
      36 -87.4577      37 -87.6206      38 -87.6234      39 -87.6300      40 -87.6365
      41 -87.3494      42 -87.3465      43 -87.3479      44 -87.3512      45 -87.4463
      46 -87.4475      47 -87.4446      48 -87.4520      49 -87.4572      50 -87.4571
      51 -87.4611      52 -87.4609      53 -87.6035      54 -87.6428      55 -87.6217
      56 -87.6645      57 -87.3494      58 -87.3305      59 -87.3568      60 -87.3449
      61 -87.4504      62 -87.4571      63 -87.4603      64 -87.4617      65 -87.4592
      66 -87.4590      67 -87.4541      68 -87.4629      69 -87.6480      70 -87.6317
      71 -87.6617      72 -87.6298      73 -87.3454      74 -87.3569      75 -87.3496
      76 -87.3658      77 -87.4498      78 -87.4542      79 -87.4472      80 -87.4510
      81 -87.4577      82 -87.4558      83 -87.4624      84 -87.4553      85 -87.6184
      86 -87.6262      87 -87.6163      88 -87.6245      89 -87.3508      90 -87.3497
      91 -87.3733      92 -87.3638      93 -87.4505      94 -87.4496      95 -87.4482
      96 -87.4455      97 -86.7504      98 -74.7027      99 -74.6135     100 -74.6885
     101 -74.6496     102 -74.6330     103 -74.6579     104 -74.6542     105 -74.6436
     106 -74.6794     107 -74.6070     108 -74.6543     109 -74.6334     110 -74.6848
     111 -74.6669     112 -74.7103     113 -74.6896     114 -74.6655     115 -74.6704
     116 -74.6697     117 -74.6330     118 -74.6980     119 -74.6834     120 -74.6716
     121 -74.6288     122 -38.6299     123 -39.0158     124 -38.7731     125 -38.7190
     126 -38.5832     127 -38.6382     128 -38.5527     129 -38.7511     130 -38.5116
     131 -38.6374     132 -38.4478     133 -38.6145     134 -38.7457     135 -38.6637
     136 -38.7437     137 -38.7234     138 -38.5732     139 -38.6543     140 -38.5148
     141 -38.6111     142 -38.5225     143 -38.6587     144 -38.4558     145 -38.5990
     146 -35.2782     147 -35.0650     148 -34.9238     149 -34.8299     150 -34.9784
     151 -35.2076     152 -35.6508     153 -35.3199     154 -34.9504     155 -34.9277
     156 -35.2076     157 -35.6791     158 -33.7736     159 -33.7743     160 -66.4781
     161 -66.4760     162 -52.5653     163 -52.5357     164 -52.6021     165 -52.5823
 
 
 
 E-fermi :   1.7741     XC(G=0):  -6.8172     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.1242      2.00000
      2     -19.1135      2.00000
      3     -19.0685      2.00000
      4     -19.0653      2.00000
      5     -19.0617      2.00000
      6     -19.0405      2.00000
      7     -18.9498      2.00000
      8     -18.9455      2.00000
      9     -18.9386      2.00000
     10     -18.9240      2.00000
     11     -18.9210      2.00000
     12     -18.9024      2.00000
     13     -18.9008      2.00000
     14     -18.8976      2.00000
     15     -18.8942      2.00000
     16     -18.8895      2.00000
     17     -18.8748      2.00000
     18     -18.8521      2.00000
     19     -18.8355      2.00000
     20     -18.8245      2.00000
     21     -18.8227      2.00000
     22     -18.8113      2.00000
     23     -18.7662      2.00000
     24     -18.7550      2.00000
     25     -15.8316      2.00000
     26     -15.4372      2.00000
     27     -10.7725      2.00000
     28     -10.7053      2.00000
     29     -10.1059      2.00000
     30      -9.8175      2.00000
     31      -9.6387      2.00000
     32      -9.6370      2.00000
     33      -9.3779      2.00000
     34      -9.3727      2.00000
     35      -9.2996      2.00000
     36      -9.2567      2.00000
     37      -8.9298      2.00000
     38      -8.9185      2.00000
     39      -8.7320      2.00000
     40      -8.6003      2.00000
     41      -8.5108      2.00000
     42      -8.4961      2.00000
     43      -8.2598      2.00000
     44      -8.2596      2.00000
     45      -8.2256      2.00000
     46      -8.2236      2.00000
     47      -8.1699      2.00000
     48      -8.1641      2.00000
     49      -8.1571      2.00000
     50      -8.0379      2.00000
     51      -8.0251      2.00000
     52      -8.0228      2.00000
     53      -8.0157      2.00000
     54      -8.0141      2.00000
     55      -8.0078      2.00000
     56      -7.9560      2.00000
     57      -7.9524      2.00000
     58      -7.9470      2.00000
     59      -7.9405      2.00000
     60      -7.9351      2.00000
     61      -7.9123      2.00000
     62      -7.8954      2.00000
     63      -7.8925      2.00000
     64      -7.7229      2.00000
     65      -7.7094      2.00000
     66      -7.6614      2.00000
     67      -7.6574      2.00000
     68      -7.6502      2.00000
     69      -7.6306      2.00000
     70      -7.4893      2.00000
     71      -7.3313      2.00000
     72      -7.3170      2.00000
     73      -7.2581      2.00000
     74      -7.2553      2.00000
     75      -7.2471      2.00000
     76      -7.2343      2.00000
     77      -7.0877      2.00000
     78      -7.0684      2.00000
     79      -7.0535      2.00000
     80      -7.0500      2.00000
     81      -7.0199      2.00000
     82      -7.0153      2.00000
     83      -6.7729      2.00000
     84      -6.7165      2.00000
     85      -6.7051      2.00000
     86      -6.6224      2.00000
     87      -6.6194      2.00000
     88      -6.6119      2.00000
     89      -6.6082      2.00000
     90      -6.4080      2.00000
     91      -6.2591      2.00000
     92      -5.9809      2.00000
     93      -5.9057      2.00000
     94      -5.9018      2.00000
     95      -5.8941      2.00000
     96      -5.8909      2.00000
     97      -5.8359      2.00000
     98      -5.8343      2.00000
     99      -5.8307      2.00000
    100      -5.8292      2.00000
    101      -5.7879      2.00000
    102      -5.7753      2.00000
    103      -5.5648      2.00000
    104      -5.2024      2.00000
    105      -5.1973      2.00000
    106      -5.1679      2.00000
    107      -5.1665      2.00000
    108      -5.1650      2.00000
    109      -5.1635      2.00000
    110      -5.1132      2.00000
    111      -5.0910      2.00000
    112      -5.0724      2.00000
    113      -4.9478      2.00000
    114      -4.9475      2.00000
    115      -4.9458      2.00000
    116      -4.9454      2.00000
    117      -4.8392      2.00000
    118      -4.8054      2.00000
    119      -4.8027      2.00000
    120      -4.5805      2.00000
    121      -4.5608      2.00000
    122      -4.5540      2.00000
    123      -4.5494      2.00000
    124      -4.5433      2.00000
    125      -4.5344      2.00000
    126      -4.5205      2.00000
    127      -4.5144      2.00000
    128      -4.5137      2.00000
    129      -4.4956      2.00000
    130      -4.4859      2.00000
    131      -4.4753      2.00000
    132      -4.4440      2.00000
    133      -4.3798      2.00000
    134      -4.2520      2.00000
    135      -4.1995      2.00000
    136      -4.1283      2.00000
    137      -4.1006      2.00000
    138      -4.0676      2.00000
    139      -4.0638      2.00000
    140      -4.0432      2.00000
    141      -3.8991      2.00000
    142      -3.8913      2.00000
    143      -3.7726      2.00000
    144      -3.7536      2.00000
    145      -3.6003      2.00000
    146      -3.5044      2.00000
    147      -3.4590      2.00000
    148      -3.4506      2.00000
    149      -3.4343      2.00000
    150      -3.4244      2.00000
    151      -3.1231      2.00000
    152      -3.1164      2.00000
    153      -3.1041      2.00000
    154      -3.0972      2.00000
    155      -3.0841      2.00000
    156      -3.0806      2.00000
    157      -3.0637      2.00000
    158      -3.0508      2.00000
    159      -3.0410      2.00000
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    359       5.1846     -0.00000
    360       5.1929     -0.00000
    361       5.2187     -0.00000
    362       5.2215     -0.00000
    363       5.2217     -0.00000
    364       5.2233     -0.00000
    365       5.2413     -0.00000
    366       5.2507     -0.00000
    367       5.2650     -0.00000
    368       5.2681     -0.00000
    369       5.3342     -0.00000
    370       5.3382     -0.00000
    371       5.3491     -0.00000
    372       5.3500     -0.00000
    373       5.4966     -0.00000
    374       5.5106     -0.00000
    375       5.5128     -0.00000
    376       5.5156     -0.00000
    377       5.5172     -0.00000
    378       5.5180     -0.00000
    379       5.5238     -0.00000
    380       5.5266     -0.00000
    381       5.5641     -0.00000
    382       5.5692     -0.00000
    383       5.6747     -0.00000
    384       5.8051     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.909  26.384  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 26.384  36.820  -0.000   0.001  -0.000  -0.000   0.001  -0.000
 -0.000  -0.000   4.252   0.000  -0.000   7.927   0.000  -0.000
  0.000   0.001   0.000   4.252  -0.000   0.000   7.927  -0.000
 -0.000  -0.000  -0.000  -0.000   4.252  -0.000  -0.000   7.927
 -0.000  -0.000   7.927   0.000  -0.000  14.789   0.000  -0.000
  0.001   0.001   0.000   7.927  -0.000   0.000  14.789  -0.000
 -0.000  -0.000  -0.000  -0.000   7.927  -0.000  -0.000  14.789
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.000   0.000  -0.000  -0.001   0.001  -0.000
 -2.060   0.880   0.002  -0.005   0.001   0.000   0.000  -0.000
  0.000   0.002   2.902  -0.003  -0.000  -0.649   0.000  -0.000
  0.000  -0.005  -0.003   2.894   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.936  -0.000  -0.000  -0.654
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22853.78920-32324.42131 22954.20451    71.89119   -40.85602    98.25941
  Hartree 29845.77611-24160.81193 29673.58747    40.36208   -33.67182    68.93717
  E(xc)   -2177.84655 -2177.76946 -2178.44358     0.12178     0.00650     0.08812
  Local  -60089.64523 49099.05583-60139.07430  -106.14080    75.42876  -164.67065
  n-local  2973.84355  3009.43344  2977.31671     0.51063    -0.43270     0.90395
  augment  -401.30342  -393.80498  -386.05618    -0.24921    -0.05910    -0.12621
  Kinetic  6726.13395  6689.26071  6820.75283    -5.45496     0.00457    -3.97432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -6.9013828      3.2933160    -15.3615358      1.0407236      0.4201839     -0.5825201
  in kB       -3.0612214      1.4608043     -6.8138608      0.4616300      0.1863795     -0.2583863
  external PRESSURE =      -2.8047593 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.393E-01 0.276E+02 0.152E+01   -.237E-01 -.275E+02 -.166E+01   -.242E-01 -.548E-01 0.125E+00   0.148E-05 -.338E-05 0.590E-04
   0.133E-01 -.158E+02 0.172E+01   -.241E-02 0.158E+02 -.157E+01   -.210E-01 0.415E-01 -.134E+00   0.501E-05 0.431E-04 0.455E-04
   0.849E-02 0.274E+02 0.154E+01   0.472E-03 -.274E+02 -.138E+01   -.219E-01 -.480E-01 -.150E+00   -.312E-05 0.178E-04 0.453E-04
   -.117E-03 -.163E+02 0.830E+00   0.102E-01 0.162E+02 -.985E+00   -.216E-01 0.604E-01 0.141E+00   -.399E-05 0.491E-04 0.266E-04
   0.241E+01 -.131E+03 -.153E+02   -.270E+01 0.130E+03 0.173E+02   0.261E+00 0.837E+00 -.164E+01   -.321E-04 -.150E-03 0.949E-04
   0.524E+01 0.146E+03 0.352E+02   -.543E+01 -.146E+03 -.373E+02   0.148E+00 -.833E+00 0.177E+01   0.189E-04 -.207E-03 0.574E-04
   0.471E+01 -.125E+03 0.409E+02   -.489E+01 0.124E+03 -.429E+02   0.165E+00 0.112E+01 0.157E+01   -.867E-04 -.218E-03 -.242E-03
   0.214E+01 0.150E+03 -.233E+02   -.254E+01 -.148E+03 0.254E+02   0.383E+00 -.175E+01 -.197E+01   -.505E-04 0.249E-03 0.154E-03
   0.124E+01 0.118E+03 0.118E+01   -.117E+01 -.118E+03 -.209E+01   -.500E-01 0.502E+00 0.109E+01   -.326E-05 -.862E-04 -.511E-04
   0.636E+00 -.109E+03 0.870E+01   -.580E+00 0.110E+03 -.772E+01   -.258E-01 -.486E+00 -.109E+01   0.649E-05 0.508E-04 -.196E-04
   0.809E+00 0.115E+03 0.645E+01   -.733E+00 -.115E+03 -.548E+01   -.313E-01 0.602E+00 -.114E+01   -.123E-04 -.277E-04 -.603E-04
   0.592E+00 -.111E+03 0.243E+00   -.523E+00 0.112E+03 -.121E+01   -.379E-01 -.508E+00 0.110E+01   -.811E-05 0.641E-04 -.785E-05
   -.281E+00 -.588E+02 0.214E+01   0.257E+00 0.588E+02 -.235E+01   -.111E-02 -.321E+00 0.384E+00   0.810E-05 0.480E-04 0.247E-05
   -.174E+00 0.716E+02 0.272E+01   0.141E+00 -.716E+02 -.257E+01   0.170E-02 0.255E+00 -.303E+00   0.487E-05 -.854E-04 0.308E-05
   -.233E+00 -.572E+02 0.430E+01   0.226E+00 0.573E+02 -.408E+01   -.150E-01 -.314E+00 -.397E+00   -.126E-04 -.488E-05 0.272E-05
   -.269E+00 0.720E+02 -.257E+00   0.253E+00 -.720E+02 0.412E-01   -.911E-02 0.278E+00 0.368E+00   -.112E-05 -.120E-03 -.148E-04
   -.115E-02 0.273E+02 -.833E+00   -.486E-03 -.272E+02 0.682E+00   -.131E-01 -.384E-01 0.140E+00   0.104E-05 0.371E-04 -.205E-04
   0.397E-01 -.142E+02 0.154E+00   -.225E-01 0.142E+02 0.274E-02   -.256E-01 0.427E-01 -.140E+00   0.165E-05 -.208E-04 -.336E-05
   -.240E-01 0.274E+02 -.128E+01   0.272E-01 -.273E+02 0.141E+01   -.161E-01 -.611E-01 -.122E+00   -.266E-05 0.295E-04 -.511E-04
   -.153E-01 -.143E+02 0.929E+00   0.212E-01 0.143E+02 -.109E+01   -.187E-01 0.407E-01 0.141E+00   -.357E-05 -.977E-05 0.333E-04
   0.318E+01 -.119E+03 -.367E+02   -.338E+01 0.118E+03 0.386E+02   0.218E+00 0.877E+00 -.152E+01   -.278E-04 0.719E-04 0.120E-03
   0.385E+01 0.135E+03 0.307E+02   -.408E+01 -.134E+03 -.327E+02   0.236E+00 -.109E+01 0.164E+01   -.597E-04 -.667E-04 -.127E-03
   0.381E+01 -.125E+03 0.184E+02   -.396E+01 0.124E+03 -.204E+02   0.139E+00 0.101E+01 0.163E+01   -.535E-04 0.352E-05 -.488E-04
   0.384E+01 0.137E+03 -.260E+02   -.407E+01 -.136E+03 0.280E+02   0.244E+00 -.117E+01 -.163E+01   -.498E-04 -.531E-04 0.280E-04
   0.501E+00 0.113E+03 -.467E+01   -.466E+00 -.114E+03 0.373E+01   -.643E-02 0.620E+00 0.111E+01   -.123E-04 0.109E-04 -.137E-05
   0.701E+00 -.988E+02 0.340E+01   -.646E+00 0.993E+02 -.241E+01   -.241E-01 -.510E+00 -.112E+01   0.841E-05 -.411E-04 0.193E-05
   0.426E+00 0.115E+03 -.717E+00   -.352E+00 -.115E+03 0.162E+01   -.528E-01 0.561E+00 -.106E+01   -.149E-04 0.551E-05 0.571E-04
   0.686E+00 -.994E+02 0.102E+00   -.601E+00 0.100E+03 -.113E+01   -.677E-01 -.561E+00 0.119E+01   -.278E-04 -.457E-04 -.630E-04
   -.278E+00 -.560E+02 -.277E+01   0.246E+00 0.561E+02 0.257E+01   -.445E-02 -.324E+00 0.361E+00   0.370E-05 -.530E-04 -.318E-05
   -.257E+00 0.692E+02 0.115E+01   0.240E+00 -.692E+02 -.994E+00   -.105E-01 0.251E+00 -.290E+00   -.368E-05 0.559E-04 -.556E-05
   -.325E+00 -.571E+02 -.175E+01   0.307E+00 0.572E+02 0.193E+01   -.646E-02 -.299E+00 -.350E+00   -.811E-05 -.237E-04 -.201E-05
   -.368E+00 0.694E+02 0.229E+00   0.333E+00 -.695E+02 -.399E+00   -.551E-02 0.277E+00 0.320E+00   -.102E-04 0.409E-04 -.106E-04
   0.578E-01 0.276E+02 -.980E+00   -.446E-01 -.276E+02 0.827E+00   -.242E-01 -.519E-01 0.153E+00   0.581E-05 -.339E-04 -.236E-04
   0.627E-02 -.158E+02 -.162E+01   -.563E-02 0.158E+02 0.177E+01   -.147E-01 0.315E-01 -.144E+00   0.236E-05 0.329E-04 -.564E-04
   -.316E-02 0.276E+02 0.235E-01   0.120E-01 -.275E+02 0.131E+00   -.205E-01 -.321E-01 -.142E+00   -.203E-05 -.455E-04 0.291E-05
   -.183E-01 -.153E+02 -.200E+01   0.271E-01 0.153E+02 0.187E+01   -.194E-01 0.566E-01 0.133E+00   -.275E-05 0.972E-05 -.543E-04
   0.348E+01 -.141E+03 -.373E+02   -.368E+01 0.140E+03 0.392E+02   0.216E+00 0.789E+00 -.147E+01   0.788E-05 0.132E-03 -.326E-04
   0.406E+01 0.146E+03 0.218E+02   -.424E+01 -.145E+03 -.237E+02   0.196E+00 -.872E+00 0.156E+01   0.715E-05 -.226E-03 0.160E-03
   0.366E+01 -.145E+03 0.283E+02   -.384E+01 0.144E+03 -.303E+02   0.183E+00 0.895E+00 0.158E+01   -.265E-04 -.114E-03 -.793E-04
   0.367E+01 0.142E+03 -.374E+02   -.388E+01 -.141E+03 0.394E+02   0.209E+00 -.986E+00 -.160E+01   -.226E-04 -.587E-04 0.146E-03
   0.881E+00 0.120E+03 -.538E+01   -.833E+00 -.121E+03 0.440E+01   0.854E-02 0.623E+00 0.116E+01   0.264E-07 -.123E-03 0.528E-04
   0.429E+00 -.108E+03 -.284E+01   -.383E+00 0.108E+03 0.383E+01   -.211E-01 -.597E+00 -.114E+01   0.551E-05 0.603E-04 0.371E-04
   0.842E+00 0.120E+03 0.327E+01   -.741E+00 -.120E+03 -.228E+01   -.806E-01 0.572E+00 -.115E+01   -.233E-05 -.105E-03 0.145E-04
   0.388E+00 -.105E+03 -.930E+01   -.337E+00 0.106E+03 0.837E+01   -.384E-01 -.486E+00 0.107E+01   -.147E-04 0.107E-04 0.426E-04
   -.247E+00 -.613E+02 -.290E+01   0.236E+00 0.613E+02 0.273E+01   -.163E-01 -.272E+00 0.334E+00   0.429E-05 0.858E-04 -.103E-05
   -.268E+00 0.714E+02 -.109E+01   0.235E+00 -.714E+02 0.124E+01   -.926E-02 0.261E+00 -.303E+00   0.126E-05 -.698E-04 0.642E-05
   -.322E+00 -.616E+02 0.110E+01   0.295E+00 0.617E+02 -.889E+00   -.463E-02 -.316E+00 -.393E+00   -.471E-05 0.106E-03 0.128E-04
   -.341E+00 0.706E+02 -.319E+01   0.312E+00 -.707E+02 0.303E+01   -.332E-02 0.244E+00 0.331E+00   -.434E-05 -.108E-04 -.846E-06
   -.356E-01 0.275E+02 0.152E+01   0.394E-01 -.275E+02 -.167E+01   -.182E-01 -.448E-01 0.130E+00   -.144E-05 -.301E-05 0.610E-04
   -.118E-01 -.158E+02 0.173E+01   0.185E-01 0.158E+02 -.157E+01   -.193E-01 0.481E-01 -.138E+00   -.510E-05 0.367E-04 0.416E-04
   -.969E-02 0.275E+02 0.152E+01   0.163E-01 -.274E+02 -.139E+01   -.191E-01 -.405E-01 -.132E+00   0.304E-05 0.160E-04 0.460E-04
   0.146E-02 -.162E+02 0.859E+00   0.515E-02 0.162E+02 -.990E+00   -.186E-01 0.400E-01 0.127E+00   0.411E-05 0.526E-04 0.311E-04
   0.438E+01 -.131E+03 -.153E+02   -.441E+01 0.130E+03 0.172E+02   0.449E-02 0.839E+00 -.138E+01   0.208E-04 0.164E-03 -.130E-03
   0.247E+01 0.146E+03 0.355E+02   -.248E+01 -.145E+03 -.374E+02   -.116E-01 -.110E+01 0.152E+01   0.428E-04 -.237E-03 0.824E-04
   0.131E+01 -.122E+03 0.386E+02   -.152E+01 0.121E+03 -.407E+02   0.175E+00 0.751E+00 0.156E+01   0.560E-04 0.259E-03 -.338E-04
   0.115E+01 0.150E+03 -.230E+02   -.138E+01 -.149E+03 0.250E+02   0.214E+00 -.103E+01 -.180E+01   -.151E-04 0.822E-04 0.494E-04
   0.175E+00 0.116E+03 0.954E+00   -.102E+00 -.117E+03 -.189E+01   -.672E-01 0.651E+00 0.108E+01   0.783E-05 -.844E-04 -.592E-04
   0.528E+00 -.108E+03 0.887E+01   -.471E+00 0.109E+03 -.785E+01   -.459E-01 -.682E+00 -.116E+01   -.647E-05 0.540E-04 -.443E-04
   0.212E-02 0.116E+03 0.645E+01   -.105E-01 -.116E+03 -.557E+01   0.137E-01 0.488E+00 -.103E+01   0.122E-04 -.307E-04 -.591E-04
   0.344E+00 -.112E+03 0.290E+00   -.328E+00 0.112E+03 -.122E+01   -.141E-02 -.460E+00 0.105E+01   0.102E-04 0.721E-04 -.433E-05
   -.299E+00 -.588E+02 0.217E+01   0.276E+00 0.589E+02 -.238E+01   -.708E-02 -.277E+00 0.362E+00   -.710E-05 0.328E-04 0.537E-05
   -.410E+00 0.718E+02 0.283E+01   0.399E+00 -.718E+02 -.266E+01   -.149E-01 0.192E+00 -.294E+00   -.363E-05 -.881E-04 -.909E-06
   -.241E+00 -.573E+02 0.394E+01   0.230E+00 0.573E+02 -.381E+01   -.149E-01 -.260E+00 -.320E+00   0.121E-04 -.229E-04 -.163E-05
   -.224E+00 0.723E+02 0.237E+00   0.223E+00 -.724E+02 -.337E+00   -.225E-01 0.196E+00 0.257E+00   0.553E-06 -.127E-03 -.514E-05
   -.542E-03 0.273E+02 -.804E+00   0.172E-01 -.273E+02 0.682E+00   -.275E-01 -.549E-01 0.118E+00   -.953E-06 0.425E-04 -.177E-04
   -.360E-01 -.143E+02 0.124E+00   0.370E-01 0.142E+02 0.125E-01   -.151E-01 0.493E-01 -.130E+00   -.169E-05 -.251E-04 -.469E-05
   0.290E-01 0.273E+02 -.127E+01   -.119E-01 -.273E+02 0.141E+01   -.267E-01 -.370E-01 -.135E+00   0.250E-05 0.262E-04 -.518E-04
   0.179E-01 -.144E+02 0.966E+00   -.767E-02 0.144E+02 -.108E+01   -.216E-01 0.647E-01 0.117E+00   0.359E-05 -.151E-04 0.349E-04
   0.518E+01 -.120E+03 -.350E+02   -.526E+01 0.119E+03 0.370E+02   0.896E-01 0.802E+00 -.154E+01   0.410E-04 0.384E-03 -.511E-04
   0.502E+01 0.135E+03 0.301E+02   -.505E+01 -.134E+03 -.320E+02   0.368E-01 -.888E+00 0.147E+01   0.874E-04 -.555E-03 0.140E-03
   0.362E+01 -.121E+03 0.170E+02   -.387E+01 0.120E+03 -.190E+02   0.240E+00 0.806E+00 0.161E+01   0.147E-04 0.126E-03 -.399E-05
   0.374E+01 0.134E+03 -.231E+02   -.395E+01 -.133E+03 0.250E+02   0.198E+00 -.747E+00 -.154E+01   0.822E-05 -.196E-03 0.953E-05
   0.386E+00 0.113E+03 -.441E+01   -.363E+00 -.114E+03 0.351E+01   -.503E-02 0.658E+00 0.106E+01   0.152E-04 0.121E-04 0.273E-04
   0.131E+00 -.992E+02 0.274E+01   -.143E+00 0.997E+02 -.184E+01   0.470E-02 -.498E+00 -.102E+01   -.570E-05 -.594E-04 -.522E-05
   0.595E+00 0.115E+03 -.647E+00   -.553E+00 -.115E+03 0.155E+01   -.345E-01 0.546E+00 -.106E+01   0.157E-04 -.104E-04 0.465E-04
   0.373E+00 -.100E+03 0.640E+00   -.321E+00 0.101E+03 -.154E+01   -.392E-01 -.464E+00 0.111E+01   0.283E-04 -.452E-04 -.360E-04
   -.222E+00 -.563E+02 -.259E+01   0.229E+00 0.563E+02 0.245E+01   -.171E-01 -.252E+00 0.301E+00   -.309E-05 -.694E-04 0.191E-05
   -.326E+00 0.694E+02 0.102E+01   0.306E+00 -.694E+02 -.888E+00   -.112E-01 0.196E+00 -.274E+00   0.561E-05 0.799E-04 -.135E-04
   -.202E+00 -.572E+02 -.188E+01   0.178E+00 0.572E+02 0.202E+01   -.523E-02 -.263E+00 -.294E+00   0.795E-05 -.253E-04 -.319E-05
   -.222E+00 0.695E+02 0.389E+00   0.222E+00 -.696E+02 -.522E+00   -.155E-01 0.255E+00 0.290E+00   0.892E-05 0.341E-04 -.838E-05
   -.564E-01 0.276E+02 -.963E+00   0.602E-01 -.276E+02 0.820E+00   -.177E-01 -.534E-01 0.145E+00   -.561E-05 -.349E-04 -.229E-04
   -.802E-02 -.159E+02 -.163E+01   0.214E-01 0.158E+02 0.177E+01   -.241E-01 0.435E-01 -.133E+00   -.237E-05 0.309E-04 -.575E-04
   0.796E-02 0.278E+02 -.146E-01   0.167E-02 -.277E+02 0.127E+00   -.224E-01 -.627E-01 -.121E+00   0.204E-05 -.422E-04 -.567E-05
   0.253E-01 -.153E+02 -.201E+01   -.137E-01 0.153E+02 0.187E+01   -.225E-01 0.490E-01 0.139E+00   0.268E-05 0.958E-05 -.529E-04
   0.444E+01 -.142E+03 -.372E+02   -.452E+01 0.141E+03 0.391E+02   0.737E-01 0.747E+00 -.143E+01   0.420E-04 0.230E-03 -.899E-04
   0.479E+01 0.146E+03 0.218E+02   -.484E+01 -.145E+03 -.237E+02   0.461E-01 -.868E+00 0.153E+01   0.464E-04 -.270E-03 0.190E-03
   0.422E+01 -.143E+03 0.269E+02   -.437E+01 0.142E+03 -.289E+02   0.132E+00 0.656E+00 0.151E+01   0.638E-06 0.265E-04 -.213E-04
   0.386E+01 0.141E+03 -.368E+02   -.405E+01 -.140E+03 0.388E+02   0.185E+00 -.858E+00 -.161E+01   -.530E-05 -.135E-03 0.108E-03
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 -----------------------------------------------------------------------------------------------
   0.628E+03 0.616E+01 -.253E+01   -.185E-12 0.561E-12 -.213E-12   -.628E+03 -.602E+01 0.263E+01   -.110E-02 0.953E-03 0.315E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.008741      0.006877     -0.008897
      0.00000     12.39458      3.05075        -0.010177     -0.002911      0.012554
      1.93346     10.46111      5.78509        -0.013018     -0.003430      0.009251
      1.93346     12.39458      1.68358        -0.011614      0.005421     -0.014675
     -0.01184     18.10761      4.42719        -0.029561      0.001968      0.388457
     -0.00601      4.73007      3.03211        -0.042568      0.006637     -0.316489
      1.92280     18.09746      5.78954        -0.015495      0.115892     -0.413226
      1.92677      4.76284      1.67987        -0.016627     -0.518313      0.152373
     -0.04189      6.62844      4.41505         0.013857     -0.030362      0.174525
     -0.03889     16.21234      3.04165         0.029767      0.063241     -0.112468
      1.88691      6.63305      5.78225         0.044987      0.027620     -0.165748
      1.89360     16.21767      1.68734         0.030951      0.011396      0.130418
      0.00000     14.32804      4.41792        -0.025398     -0.230468      0.163751
      0.00000      8.52765      3.05075        -0.031467      0.203739     -0.154458
      1.93346     14.32804      5.78509        -0.022025     -0.256096     -0.171796
      1.93346      8.52765      1.68358        -0.025764      0.236805      0.150955
      0.00000     10.46111      9.88659        -0.014832     -0.005933     -0.011347
      0.00000     12.39458      8.51942        -0.008522      0.000529      0.015439
      1.93346     10.46111     11.25376        -0.012983     -0.002501      0.010478
      1.93346     12.39458      7.15225        -0.012857     -0.001212     -0.017041
     -0.02265     18.11924      9.88491         0.008920     -0.016995      0.389933
     -0.02834      4.73410      8.52115         0.004627     -0.100635     -0.376162
      1.91083     18.12204     11.24946        -0.009175      0.038612     -0.356659
      1.90236      4.73527      7.15483         0.012863     -0.156573      0.333747
     -0.04051      6.63320      9.89116         0.028067      0.027426      0.163566
     -0.04071     16.21655      8.51480         0.030952      0.014666     -0.136268
      1.89335      6.63237     11.25003         0.021210     -0.004378     -0.151641
      1.89916     16.20644      7.16782         0.016532      0.047895      0.157757
      0.00000     14.32804      9.88659        -0.036750     -0.237010      0.167682
      0.00000      8.52765      8.51942        -0.027708      0.206794     -0.138829
      1.93346     14.32804     11.25376        -0.024895     -0.212026     -0.169565
      1.93346      8.52765      7.15225        -0.040514      0.213990      0.149562
      0.00000     10.46111     15.35526        -0.011064     -0.006599     -0.000971
      0.00000     12.39458     13.98809        -0.014170      0.004265      0.009517
      1.93346     10.46111      0.31642        -0.011781      0.012516      0.011372
      1.93346     12.39458     12.62092        -0.010651     -0.000993     -0.000276
     -0.02631     18.11224     15.35230         0.011706     -0.029770      0.449755
     -0.02842      4.73116     13.98303         0.011392     -0.062745     -0.374792
      1.90633     18.11770      0.31135        -0.001093     -0.008621     -0.404895
      1.90536      4.73031     12.62282        -0.000936     -0.065816      0.379542
     -0.04521      6.62943     15.35449         0.056610      0.033724      0.178180
     -0.03712     16.21485     13.97761         0.024831      0.021893     -0.142209
      1.89605      6.64813      0.29724         0.020487     -0.026648     -0.166250
      1.89784     16.22000     12.62381         0.012858      0.016421      0.138198
      0.00000     14.32804     15.35526        -0.027088     -0.234147      0.159347
      0.00000      8.52765     13.98809        -0.042410      0.205208     -0.152920
      1.93346     14.32804      0.31642        -0.032310     -0.209349     -0.185519
      1.93346      8.52765     12.62092        -0.031979      0.179651      0.168586
      3.86693     10.46111      4.41792        -0.014522      0.010575     -0.014846
      3.86693     12.39458      3.05075        -0.012707     -0.000097      0.014730
      5.80039     10.46111      5.78509        -0.012653     -0.004673     -0.004612
      5.80039     12.39458      1.68358        -0.012071      0.003783     -0.003736
      3.84757     18.10886      4.40849        -0.028524     -0.114724      0.497221
      3.85227      4.74037      3.05976        -0.026253     -0.089980     -0.378234
      5.78056     18.11880      5.77216        -0.036069      0.023524     -0.454349
      5.78139      4.71798      1.69616        -0.022319     -0.129108      0.271091
      3.82782      6.63668      4.43302         0.005259      0.016369      0.140168
      3.82807     16.21305      3.03850         0.011221      0.000473     -0.144844
      5.76517      6.62945      5.78444         0.005269     -0.014219     -0.146258
      5.76252     16.21712      1.68861         0.014264      0.048448      0.118480
      3.86693     14.32804      4.41792        -0.030020     -0.209903      0.152292
      3.86693      8.52765      3.05075        -0.025959      0.179928     -0.129359
      5.80039     14.32804      5.78509        -0.026009     -0.219928     -0.188323
      5.80039      8.52765      1.68358        -0.024206      0.179155      0.156554
      3.86693     10.46111      9.88659        -0.010915     -0.005027     -0.005834
      3.86693     12.39458      8.51942        -0.014150      0.005023      0.005851
      5.80039     10.46111     11.25376        -0.009579     -0.006617      0.006461
      5.80039     12.39458      7.15225        -0.011484      0.005862      0.002486
      3.84265     18.13055      9.88560         0.009458     -0.088475      0.409273
      3.83389      4.72395      8.52662         0.002795      0.055686     -0.481897
      5.77657     18.12891     11.24451        -0.008122      0.002002     -0.369063
      5.76916      4.72727      7.16378        -0.014112     -0.060699      0.374117
      3.82594      6.62921      9.89140         0.017651      0.036170      0.156700
      3.83710     16.22271      8.51530        -0.006917      0.011392     -0.119589
      5.76068      6.63195     11.24939         0.007341     -0.016232     -0.148651
      5.76541     16.22195      7.15100         0.012747      0.046054      0.204158
      3.86693     14.32804      9.88659        -0.010096     -0.197248      0.159930
      3.86693      8.52765      8.51942        -0.031666      0.160745     -0.139357
      5.80039     14.32804     11.25376        -0.029705     -0.210474     -0.160140
      5.80039      8.52765      7.15225        -0.015729      0.196050      0.156652
      3.86693     10.46111     15.35526        -0.013917     -0.006043      0.001968
      3.86693     12.39458     13.98809        -0.010750      0.006045      0.006246
      5.80039     10.46111      0.31642        -0.012819      0.000871     -0.009235
      5.80039     12.39458     12.62092        -0.010973      0.003631      0.004720
      3.84185     18.11962     15.35408        -0.002681     -0.085993      0.478292
      3.83983      4.72839     13.98680        -0.001527     -0.009160     -0.417898
      5.77632     18.11939      0.31064        -0.022614     -0.048382     -0.423782
      5.77091      4.73001     12.62425        -0.006320     -0.057303      0.368514
      3.83660      6.62861     15.35714        -0.008731      0.042548      0.163506
      3.83018     16.21906     13.98035         0.025563      0.021200     -0.145859
      5.76527      6.62490      0.31989        -0.006078     -0.032163     -0.173299
      5.76386     16.22375     12.62196         0.004319      0.032024      0.131659
      3.86693     14.32804     15.35526        -0.024388     -0.212221      0.158874
      3.86693      8.52765     13.98809        -0.004395      0.184967     -0.149653
      5.80039     14.32804      0.31642        -0.023195     -0.211339     -0.188307
      5.80039      8.52765     12.62092        -0.031254      0.198455      0.155040
      7.31542     24.95301      8.63245         0.356102     -0.012686      0.169959
      0.12302      3.27672      3.86117        -0.391569     -0.536273      0.463136
      2.02090      3.28942      0.84275         1.450130      0.641276      0.523133
      0.10011      3.28811      9.36737         0.316738     -0.146799      0.148462
      2.02180      3.29392      6.29691         0.359126     -0.108068     -0.101099
      0.09413      3.28503     14.82237        -0.187679     -0.378854      0.404749
      2.02277      3.27524     11.79509         0.126508     -0.255430     -0.307609
      3.94309      3.27928      3.88459        -0.062008     -0.269732      0.384409
      5.85219      3.24067      0.89278         0.563079      0.067273      0.022059
      3.95367      3.27269      9.35298        -0.363379     -0.510773      0.631474
      5.88190      3.26482      6.35442         0.219522     -0.208432     -0.226469
      3.96320      3.27608     14.81530        -0.447299     -0.493496      0.659789
      5.88427      3.26991     11.80875         0.059098     -0.285661     -0.358411
      0.10009     19.55957      3.59771         0.164672      0.325618     -0.291330
      2.04809     19.55436      6.61344         0.181019      0.283809      0.317357
      0.10527     19.55025      9.02419         0.043413      0.387877     -0.328264
      2.03124     19.57116     12.08811         0.231513      0.212574      0.238537
      0.09058     19.56148     14.52232        -0.237515      0.485080     -0.531568
      2.02017     19.56771      1.14504         0.088051      0.316809      0.338699
      3.94759     19.55951      3.58358        -0.296521      0.542502     -0.633378
      5.85247     19.60225      6.54846         0.086037      0.238260      0.411297
      3.95333     19.58337      9.05901        -0.257766      0.444853     -0.646994
      5.88149     19.58995     12.06089         0.109688      0.279652      0.357219
      3.95703     19.57105     14.52862        -0.503531      0.575561     -0.746316
      5.89454     19.57848      1.11921        -0.010431      0.367891      0.418829
      7.02191      2.87459      4.20240         0.434397      0.338098     -0.118493
      1.23452      2.93421      0.45320        -1.351487     -0.400696     -0.684723
      7.02860      2.93470      9.77713        -0.293677      0.010939      0.206943
      1.22192      2.94139      5.87639        -0.349099      0.042452     -0.208888
      7.01647      2.94324     15.25886         0.185294      0.205029     -0.050950
      1.22990      2.95471     11.32326        -0.105841      0.130047     -0.090054
      3.13301      2.98151      4.35388         0.118112      0.177958      0.015446
      5.07622      2.97744      0.38061        -0.508649     -0.054628     -0.365295
      3.14799      2.95725      9.83424         0.390518      0.294557     -0.174279
      5.11447      2.97287      5.83050        -0.213829      0.078356     -0.155835
      3.15249      2.96514     15.29616         0.449470      0.315686     -0.204137
      5.09868      2.95992     11.31517        -0.040481      0.144572     -0.047920
      7.01753     19.93914      3.22506        -0.088302     -0.108182     -0.089393
      1.25925     19.91485      7.06041        -0.141318     -0.157586      0.078091
      7.02790     19.93134      8.63656        -0.010787     -0.131417     -0.052775
      1.23346     19.91051     12.53018        -0.214296     -0.072862      0.148478
      7.01461     19.88808     14.06566         0.265919     -0.232611      0.092306
      1.21500     19.90171      1.58622        -0.074714     -0.132095      0.076021
      3.13621     19.86562      3.10915         0.344691     -0.259350      0.125789
      5.08340     19.84192      7.10372        -0.059206     -0.069157      0.064062
      3.15859     19.86296      8.54159         0.300763     -0.223576      0.141913
      5.09584     19.87748     12.56636        -0.081445     -0.097595      0.081406
      3.14392     19.87205     14.04193         0.531073     -0.315924      0.240256
      5.11162     19.88366      1.62265         0.011398     -0.151141      0.019139
      6.38478     27.05414     10.50825         0.158683     -0.380607      0.023416
      5.58592     26.01728     11.72326         0.344276      0.083268     -0.330795
      7.35202     26.28410     11.81354        -0.237101     -0.194057     -0.355119
      7.14772     23.40293     11.70906        -0.261616      0.276557     -0.387711
      5.43772     23.93492     11.65725         0.432078     -0.129349     -0.420746
      6.07348     22.87540     10.37004         0.214541      0.340393      0.026880
      6.12336     27.17757      7.09860         0.226609      0.503504      0.422015
      6.67259     26.48874      5.54652         0.324086      0.012556     -0.167366
      4.99146     26.22852      6.09026         0.929055      0.239973      0.365094
      4.85055     24.15597      6.02658         0.857647     -0.380572      0.361292
      6.48293     23.69989      5.46040         0.206268     -0.012396      0.004927
      5.83700     23.00333      6.96715         0.137636     -0.671081      0.481382
      0.48467     26.15482      8.60294        -0.201566     -0.047663      0.044437
      0.34376     23.66288      8.52232        -0.180699      0.023116      0.032093
      6.65738     24.93324     10.25948         0.045666      0.491977     -0.457018
      6.42278     25.05314      7.14997        -0.504316      0.227173     -0.818626
      6.50756     26.11442     11.08988        -0.189902      0.694988      0.421856
      6.33817     23.75146     11.00173        -0.452871     -1.172279      0.816061
      6.07447     26.31980      6.44770        -1.258193     -1.367966      0.033755
      5.90760     23.89922      6.37915        -0.944688      1.448137     -0.280308
 -----------------------------------------------------------------------------------
    total drift:                                0.015430      0.140063      0.098142


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -899.6843118371 eV

  energy  without entropy=     -899.7108875339  energy(sigma->0) =     -899.69317040
 
 d Force = 0.2822863E+00[-0.591E-01, 0.624E+00]  d Energy = 0.2902332E+00-0.795E-02
 d Force = 0.3658185E+02[ 0.410E+02, 0.321E+02]  d Ewald  = 0.3662574E+02-0.439E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1704141E+00  (-0.2282294E+01)
 number of electron     595.9999877 magnetization 
 augmentation part       -4.7384190 magnetization 

  free energy =  -0.899854717023E+03  energy without entropy=  -0.899880947138E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.7644860E-01  (-0.8151541E-01)
 number of electron     595.9999877 magnetization 
 augmentation part       -4.7139694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0147
  1.0147

  free energy =  -0.899931165624E+03  energy without entropy=  -0.899957504753E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.4305004E-02  (-0.1781188E-02)
 number of electron     595.9999877 magnetization 
 augmentation part       -4.7013519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5412
  1.0314  2.0510

  free energy =  -0.899935470628E+03  energy without entropy=  -0.899961691934E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3608159E-02  (-0.1673327E-02)
 number of electron     595.9999877 magnetization 
 augmentation part       -4.7127550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2980
  2.3379  1.0048  0.5512

  free energy =  -0.899939078787E+03  energy without entropy=  -0.899966364055E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.6516586E-03  (-0.3760896E-03)
 number of electron     595.9999877 magnetization 
 augmentation part       -4.7208504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1540
  2.4076  0.8758  0.6662  0.6662

  free energy =  -0.899938427128E+03  energy without entropy=  -0.899964826068E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   6)  ---------------------------------------



 eigenvalue-minimisations  :  2120
 total energy-change (2. order) : 0.1102876E-03  (-0.6941262E-04)
 number of electron     595.9999877 magnetization 
 augmentation part       -4.7175376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2035
  2.5290  1.0339  1.0339  0.9252  0.4954

  free energy =  -0.899938316841E+03  energy without entropy=  -0.899964789717E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7648299E-04  (-0.7497605E-04)
 number of electron     595.9999877 magnetization 
 augmentation part       -4.7122148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2183
  2.5553  1.1648  1.1648  0.9664  0.9664  0.4920

  free energy =  -0.899938393324E+03  energy without entropy=  -0.899964812485E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8344154E-04  (-0.4928886E-05)
 number of electron     595.9999877 magnetization 
 augmentation part       -4.7123691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2673
  2.6128  1.8303  0.9943  0.9943  1.0673  0.8791  0.4929

  free energy =  -0.899938476765E+03  energy without entropy=  -0.899964898194E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.7447784E-04  (-0.3798565E-05)
 number of electron     595.9999877 magnetization 
 augmentation part       -4.7122592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2349
  2.6516  1.8877  1.0363  1.0363  0.4932  1.0063  0.8841  0.8841

  free energy =  -0.899938551243E+03  energy without entropy=  -0.899964985838E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.3525362E-04  (-0.5925864E-06)
 number of electron     595.9999877 magnetization 
 augmentation part       -4.7123268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3023
  2.6665  2.1432  1.2945  1.2945  0.9830  0.9830  0.4933  0.9314  0.9314

  free energy =  -0.899938586497E+03  energy without entropy=  -0.899965020872E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.5694088E-04  (-0.1140699E-05)
 number of electron     595.9999877 magnetization 
 augmentation part       -4.7124851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2974
  2.7679  2.3039  0.4933  0.9597  0.9597  1.2976  1.2976  1.0154  1.0154  0.8630

  free energy =  -0.899938643438E+03  energy without entropy=  -0.899965081971E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.2795595E-04  (-0.4797543E-06)
 number of electron     595.9999877 magnetization 
 augmentation part       -4.7125893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2640
  2.7678  2.3317  0.9645  0.9645  1.2286  1.2286  1.0985  1.0985  0.4933  0.8639
  0.8639

  free energy =  -0.899938671394E+03  energy without entropy=  -0.899965113133E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1066054E-04  (-0.1323901E-06)
 number of electron     595.9999877 magnetization 
 augmentation part       -4.7125746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4228
  3.5815  2.5644  1.4509  1.4509  1.5039  0.4933  0.9946  0.9946  1.0745  1.0745
  0.9008  0.9891

  free energy =  -0.899938682054E+03  energy without entropy=  -0.899965124526E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.3547605E-04  (-0.8872459E-06)
 number of electron     595.9999877 magnetization 
 augmentation part       -4.7124785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4009
  4.0483  2.6302  1.8836  1.2645  1.2645  1.0123  1.0123  0.4933  0.9830  0.9830
  0.9789  0.8291  0.8291

  free energy =  -0.899938717530E+03  energy without entropy=  -0.899965163919E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.4157439E-05  (-0.2023784E-06)
 number of electron     595.9999877 magnetization 
 augmentation part       -4.7124785 magnetization 

  free energy =  -0.899938721688E+03  energy without entropy=  -0.899965168959E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.4682       2 -87.4677       3 -87.4637       4 -87.4660       5 -87.6506
       6 -87.6783       7 -87.6449       8 -87.6647       9 -87.3718      10 -87.3566
      11 -87.3594      12 -87.3511      13 -87.4602      14 -87.4651      15 -87.4590
      16 -87.4608      17 -87.4620      18 -87.4646      19 -87.4676      20 -87.4636
      21 -87.6779      22 -87.6560      23 -87.6706      24 -87.6539      25 -87.3555
      26 -87.3609      27 -87.3565      28 -87.3543      29 -87.4531      30 -87.4535
      31 -87.4594      32 -87.4552      33 -87.4651      34 -87.4626      35 -87.4642
      36 -87.4673      37 -87.6359      38 -87.6392      39 -87.6445      40 -87.6505
      41 -87.3586      42 -87.3573      43 -87.3565      44 -87.3619      45 -87.4555
      46 -87.4563      47 -87.4548      48 -87.4615      49 -87.4657      50 -87.4657
      51 -87.4705      52 -87.4704      53 -87.6178      54 -87.6549      55 -87.6360
      56 -87.6800      57 -87.3580      58 -87.3416      59 -87.3667      60 -87.3565
      61 -87.4592      62 -87.4649      63 -87.4697      64 -87.4706      65 -87.4688
      66 -87.4683      67 -87.4636      68 -87.4724      69 -87.6632      70 -87.6430
      71 -87.6773      72 -87.6400      73 -87.3551      74 -87.3672      75 -87.3602
      76 -87.3764      77 -87.4590      78 -87.4648      79 -87.4569      80 -87.4606
      81 -87.4669      82 -87.4656      83 -87.4715      84 -87.4649      85 -87.6337
      86 -87.6412      87 -87.6305      88 -87.6395      89 -87.3608      90 -87.3607
      91 -87.3838      92 -87.3752      93 -87.4615      94 -87.4588      95 -87.4585
      96 -87.4550      97 -86.7495      98 -74.7215      99 -74.6560     100 -74.7207
     101 -74.6782     102 -74.6676     103 -74.6875     104 -74.6803     105 -74.6720
     106 -74.7055     107 -74.6269     108 -74.6849     109 -74.6624     110 -74.7139
     111 -74.7052     112 -74.7466     113 -74.7252     114 -74.6959     115 -74.6954
     116 -74.6927     117 -74.6629     118 -74.7311     119 -74.7167     120 -74.7006
     121 -74.6514     122 -38.7092     123 -38.9165     124 -38.7536     125 -38.6929
     126 -38.5846     127 -38.6312     128 -38.5256     129 -38.7137     130 -38.5086
     131 -38.6080     132 -38.4446     133 -38.6090     134 -38.7529     135 -38.6799
     136 -38.7525     137 -38.7225     138 -38.5793     139 -38.6477     140 -38.5077
     141 -38.5949     142 -38.5146     143 -38.6551     144 -38.4603     145 -38.5911
     146 -35.3007     147 -35.0931     148 -34.9303     149 -34.8639     150 -35.0348
     151 -35.2603     152 -35.5087     153 -35.2098     154 -35.0222     155 -35.0023
     156 -35.1329     157 -35.5326     158 -33.7358     159 -33.7444     160 -66.4903
     161 -66.4506     162 -52.5678     163 -52.5410     164 -52.5655     165 -52.5485
 
 
 
 E-fermi :   1.7791     XC(G=0):  -6.8166     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.1646      2.00000
      2     -19.1454      2.00000
      3     -19.1058      2.00000
      4     -19.1003      2.00000
      5     -19.0988      2.00000
      6     -19.0740      2.00000
      7     -18.9801      2.00000
      8     -18.9730      2.00000
      9     -18.9638      2.00000
     10     -18.9497      2.00000
     11     -18.9475      2.00000
     12     -18.9384      2.00000
     13     -18.9247      2.00000
     14     -18.9247      2.00000
     15     -18.9223      2.00000
     16     -18.9152      2.00000
     17     -18.9055      2.00000
     18     -18.8824      2.00000
     19     -18.8553      2.00000
     20     -18.8481      2.00000
     21     -18.8399      2.00000
     22     -18.8264      2.00000
     23     -18.7875      2.00000
     24     -18.7718      2.00000
     25     -15.8095      2.00000
     26     -15.4576      2.00000
     27     -10.7434      2.00000
     28     -10.7020      2.00000
     29     -10.1074      2.00000
     30      -9.8144      2.00000
     31      -9.6404      2.00000
     32      -9.6385      2.00000
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    230      -1.2889      2.00000
    231      -1.2825      2.00000
    232      -1.2782      2.00000
    233      -1.2750      2.00000
    234      -1.1798      2.00000
    235      -1.1729      2.00000
    236      -1.1684      2.00000
    237      -1.0188      2.00000
    238      -1.0105      2.00000
    239      -0.9959      2.00000
    240      -0.9870      2.00000
    241      -0.9843      2.00000
    242      -0.9779      2.00000
    243      -0.8562      2.00000
    244      -0.8457      2.00000
    245      -0.8342      2.00000
    246      -0.8282      2.00000
    247      -0.8249      2.00000
    248      -0.8138      2.00000
    249      -0.7954      2.00000
    250      -0.7809      2.00000
    251      -0.7730      2.00000
    252      -0.7520      2.00000
    253      -0.4291      2.00000
    254      -0.4282      2.00000
    255      -0.4257      2.00000
    256      -0.4254      2.00000
    257      -0.3929      2.00000
    258      -0.3593      2.00000
    259      -0.3515      2.00000
    260      -0.3470      2.00000
    261      -0.3453      2.00000
    262      -0.3440      2.00000
    263      -0.3054      2.00000
    264      -0.3026      2.00000
    265      -0.2938      2.00000
    266      -0.2928      2.00000
    267      -0.1692      2.00000
    268      -0.1616      2.00000
    269      -0.0555      2.00000
    270      -0.0449      2.00000
    271      -0.0369      2.00000
    272      -0.0241      2.00000
    273       0.0646      2.00000
    274       0.0844      2.00000
    275       0.1055      2.00000
    276       0.1264      2.00000
    277       0.1354      2.00000
    278       0.1493      2.00000
    279       0.2384      2.00000
    280       0.2429      2.00000
    281       0.2543      2.00000
    282       0.2625      2.00000
    283       0.3498      2.00000
    284       0.3649      2.00000
    285       0.3766      2.00000
    286       0.3798      2.00000
    287       0.7277      2.00000
    288       0.7363      2.00000
    289       0.7413      2.00000
    290       0.7476      2.00000
    291       0.7699      2.00000
    292       0.7727      2.00000
    293       0.7751      2.00000
    294       0.7767      2.00000
    295       0.8190      2.00000
    296       0.8261      2.00000
    297       1.3095      2.00444
    298       1.6144      1.99169
    299       2.6988     -0.00000
    300       2.7048     -0.00000
    301       2.9479     -0.00000
    302       2.9511     -0.00000
    303       3.2924     -0.00000
    304       3.3066     -0.00000
    305       3.4345     -0.00000
    306       3.4448     -0.00000
    307       3.4910     -0.00000
    308       3.4946     -0.00000
    309       3.4952     -0.00000
    310       3.4972     -0.00000
    311       3.6054     -0.00000
    312       3.6065     -0.00000
    313       3.6085     -0.00000
    314       3.6090     -0.00000
    315       3.8454     -0.00000
    316       3.8481     -0.00000
    317       3.8504     -0.00000
    318       3.8557     -0.00000
    319       3.8611     -0.00000
    320       3.8620     -0.00000
    321       3.8819     -0.00000
    322       3.8848     -0.00000
    323       3.8914     -0.00000
    324       3.8954     -0.00000
    325       4.0610     -0.00000
    326       4.0709     -0.00000
    327       4.0787     -0.00000
    328       4.0855     -0.00000
    329       4.3002     -0.00000
    330       4.3049     -0.00000
    331       4.3054     -0.00000
    332       4.3104     -0.00000
    333       4.3829     -0.00000
    334       4.3883     -0.00000
    335       4.4106     -0.00000
    336       4.4138     -0.00000
    337       4.5248     -0.00000
    338       4.5440     -0.00000
    339       4.6258     -0.00000
    340       4.6396     -0.00000
    341       4.6707     -0.00000
    342       4.6768     -0.00000
    343       4.6771     -0.00000
    344       4.6809     -0.00000
    345       4.7028     -0.00000
    346       4.7051     -0.00000
    347       4.7086     -0.00000
    348       4.7124     -0.00000
    349       4.8592     -0.00000
    350       4.8683     -0.00000
    351       4.9532     -0.00000
    352       4.9719     -0.00000
    353       4.9794     -0.00000
    354       4.9901     -0.00000
    355       5.0313     -0.00000
    356       5.0393     -0.00000
    357       5.0398     -0.00000
    358       5.0458     -0.00000
    359       5.1806     -0.00000
    360       5.1891     -0.00000
    361       5.2087     -0.00000
    362       5.2112     -0.00000
    363       5.2118     -0.00000
    364       5.2135     -0.00000
    365       5.2318     -0.00000
    366       5.2385     -0.00000
    367       5.2470     -0.00000
    368       5.2561     -0.00000
    369       5.3263     -0.00000
    370       5.3300     -0.00000
    371       5.3403     -0.00000
    372       5.3414     -0.00000
    373       5.4875     -0.00000
    374       5.5011     -0.00000
    375       5.5015     -0.00000
    376       5.5054     -0.00000
    377       5.5086     -0.00000
    378       5.5096     -0.00000
    379       5.5145     -0.00000
    380       5.5182     -0.00000
    381       5.5532     -0.00000
    382       5.5569     -0.00000
    383       5.6876     -0.00000
    384       5.8220     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.910  26.386  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 26.386  36.822  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000  -0.000   4.252   0.000  -0.000   7.928   0.000  -0.000
  0.000   0.000   0.000   4.252  -0.000   0.000   7.928  -0.000
 -0.000  -0.000  -0.000  -0.000   4.252  -0.000  -0.000   7.927
 -0.000  -0.000   7.928   0.000  -0.000  14.790   0.000  -0.000
  0.001   0.001   0.000   7.928  -0.000   0.000  14.790  -0.000
 -0.000  -0.000  -0.000  -0.000   7.927  -0.000  -0.000  14.789
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.000  -0.000  -0.000  -0.001   0.001  -0.000
 -2.060   0.880   0.002  -0.005   0.001   0.000   0.000  -0.000
  0.000   0.002   2.902  -0.003  -0.000  -0.649   0.000  -0.000
 -0.000  -0.005  -0.003   2.893   0.001   0.000  -0.648  -0.000
 -0.000   0.001  -0.000   0.001   2.936  -0.000  -0.000  -0.654
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.654   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22783.54521-32326.83333 22975.46695    70.38210   -42.19898    97.75820
  Hartree 29789.98400-24114.25751 29623.71016    40.14695   -34.59324    68.79784
  E(xc)   -2177.69485 -2177.82069 -2177.87544     0.12136    -0.00989     0.09736
  Local  -59971.26409 49045.15672-60092.74693  -104.79019    77.13404  -163.97313
  n-local  2972.79746  3009.11830  2977.52072     0.56873    -0.23521     0.72918
  augment  -400.82835  -393.11386  -387.19878    -0.24246    -0.02891    -0.11544
  Kinetic  6732.68851  6699.39192  6801.23491    -5.44481     0.58262    -3.90120
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -8.4210976      3.9925590    -17.5374059      0.7416715      0.6504342     -0.6071843
  in kB       -3.7353157      1.7709649     -7.7790036      0.3289806      0.2885107     -0.2693266
  external PRESSURE =      -3.2477848 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.381E-01 0.276E+02 0.153E+01   -.230E-01 -.276E+02 -.165E+01   -.231E-01 -.555E-01 0.121E+00   -.641E-05 -.282E-04 0.496E-04
   0.116E-01 -.159E+02 0.172E+01   -.114E-02 0.158E+02 -.158E+01   -.200E-01 0.425E-01 -.130E+00   -.444E-05 0.234E-04 0.246E-05
   0.107E-01 0.274E+02 0.156E+01   -.194E-02 -.274E+02 -.141E+01   -.209E-01 -.492E-01 -.145E+00   0.187E-05 -.521E-05 0.441E-04
   0.435E-02 -.163E+02 0.818E+00   0.546E-02 0.162E+02 -.964E+00   -.207E-01 0.634E-01 0.136E+00   0.397E-05 0.342E-04 -.778E-05
   0.221E+01 -.131E+03 -.164E+02   -.249E+01 0.130E+03 0.184E+02   0.265E+00 0.794E+00 -.158E+01   0.181E-04 0.630E-04 -.919E-04
   0.480E+01 0.147E+03 0.360E+02   -.499E+01 -.146E+03 -.381E+02   0.158E+00 -.966E+00 0.180E+01   -.182E-03 0.998E-03 -.495E-03
   0.457E+01 -.125E+03 0.421E+02   -.471E+01 0.124E+03 -.440E+02   0.132E+00 0.100E+01 0.148E+01   0.186E-03 0.939E-03 0.368E-03
   0.231E+01 0.149E+03 -.246E+02   -.264E+01 -.148E+03 0.266E+02   0.349E+00 -.154E+01 -.184E+01   0.141E-03 -.509E-03 -.429E-03
   0.121E+01 0.117E+03 0.128E+01   -.115E+01 -.117E+03 -.214E+01   -.511E-01 0.586E+00 0.111E+01   -.532E-04 -.140E-04 -.793E-04
   0.628E+00 -.108E+03 0.854E+01   -.572E+00 0.109E+03 -.761E+01   -.267E-01 -.567E+00 -.109E+01   -.263E-04 0.119E-04 -.710E-04
   0.750E+00 0.114E+03 0.646E+01   -.669E+00 -.114E+03 -.551E+01   -.255E-01 0.631E+00 -.119E+01   0.853E-05 -.911E-05 -.783E-04
   0.520E+00 -.111E+03 0.263E+00   -.448E+00 0.111E+03 -.119E+01   -.233E-01 -.546E+00 0.112E+01   0.173E-04 0.242E-04 -.150E-04
   -.279E+00 -.587E+02 0.238E+01   0.255E+00 0.587E+02 -.256E+01   -.550E-03 -.262E+00 0.320E+00   -.201E-04 -.389E-05 -.258E-04
   -.168E+00 0.715E+02 0.249E+01   0.133E+00 -.715E+02 -.238E+01   0.310E-02 0.204E+00 -.246E+00   -.208E-04 -.104E-03 0.575E-05
   -.222E+00 -.571E+02 0.412E+01   0.213E+00 0.572E+02 -.392E+01   -.133E-01 -.284E+00 -.359E+00   0.930E-05 -.766E-04 -.500E-04
   -.261E+00 0.718E+02 -.798E-01   0.245E+00 -.719E+02 -.110E+00   -.872E-02 0.260E+00 0.336E+00   -.549E-05 -.729E-04 0.181E-04
   -.179E-02 0.273E+02 -.850E+00   -.943E-04 -.273E+02 0.706E+00   -.121E-01 -.383E-01 0.137E+00   -.218E-05 0.294E-04 0.137E-04
   0.384E-01 -.143E+02 0.168E+00   -.218E-01 0.142E+02 -.192E-01   -.244E-01 0.441E-01 -.137E+00   -.599E-05 -.936E-04 0.193E-04
   -.251E-01 0.274E+02 -.127E+01   0.268E-01 -.273E+02 0.140E+01   -.140E-01 -.619E-01 -.118E+00   0.111E-05 0.274E-04 -.264E-04
   -.135E-01 -.144E+02 0.929E+00   0.188E-01 0.143E+02 -.108E+01   -.174E-01 0.447E-01 0.136E+00   0.324E-05 -.741E-04 0.472E-04
   0.297E+01 -.118E+03 -.378E+02   -.316E+01 0.117E+03 0.396E+02   0.188E+00 0.803E+00 -.147E+01   0.302E-04 0.219E-03 0.338E-04
   0.366E+01 0.134E+03 0.319E+02   -.387E+01 -.133E+03 -.338E+02   0.217E+00 -.989E+00 0.156E+01   -.656E-05 -.417E-04 -.485E-04
   0.355E+01 -.125E+03 0.194E+02   -.368E+01 0.124E+03 -.213E+02   0.105E+00 0.899E+00 0.156E+01   0.347E-04 0.303E-03 0.110E-04
   0.363E+01 0.137E+03 -.270E+02   -.383E+01 -.136E+03 0.289E+02   0.209E+00 -.106E+01 -.156E+01   0.112E-03 -.444E-03 -.291E-03
   0.508E+00 0.112E+03 -.463E+01   -.472E+00 -.113E+03 0.372E+01   -.297E-02 0.669E+00 0.113E+01   -.131E-04 0.812E-04 0.359E-05
   0.739E+00 -.980E+02 0.334E+01   -.676E+00 0.985E+02 -.240E+01   -.349E-01 -.526E+00 -.115E+01   -.263E-04 -.558E-04 -.253E-04
   0.411E+00 0.114E+03 -.799E+00   -.337E+00 -.114E+03 0.167E+01   -.515E-01 0.604E+00 -.109E+01   0.639E-05 0.619E-04 0.470E-04
   0.650E+00 -.986E+02 0.229E+00   -.570E+00 0.992E+02 -.121E+01   -.577E-01 -.582E+00 0.122E+01   0.352E-04 -.160E-06 -.518E-04
   -.267E+00 -.558E+02 -.258E+01   0.234E+00 0.559E+02 0.241E+01   -.299E-02 -.303E+00 0.328E+00   -.751E-05 -.165E-03 0.179E-04
   -.251E+00 0.690E+02 0.923E+00   0.232E+00 -.690E+02 -.802E+00   -.851E-02 0.218E+00 -.246E+00   -.116E-04 0.946E-04 -.958E-05
   -.309E+00 -.570E+02 -.195E+01   0.289E+00 0.570E+02 0.210E+01   -.438E-02 -.270E+00 -.312E+00   0.439E-05 -.152E-03 0.168E-04
   -.373E+00 0.692E+02 0.405E+00   0.334E+00 -.693E+02 -.549E+00   -.341E-02 0.252E+00 0.287E+00   0.488E-05 0.579E-04 0.978E-05
   0.580E-01 0.276E+02 -.991E+00   -.456E-01 -.276E+02 0.847E+00   -.230E-01 -.525E-01 0.149E+00   -.311E-05 -.509E-05 -.441E-04
   0.644E-02 -.159E+02 -.161E+01   -.649E-02 0.158E+02 0.176E+01   -.136E-01 0.320E-01 -.142E+00   -.145E-05 -.287E-04 -.407E-04
   -.374E-02 0.276E+02 0.326E-01   0.118E-01 -.276E+02 0.113E+00   -.191E-01 -.332E-01 -.138E+00   0.985E-06 -.113E-04 -.387E-04
   -.186E-01 -.154E+02 -.201E+01   0.257E-01 0.153E+02 0.189E+01   -.170E-01 0.589E-01 0.129E+00   0.125E-05 -.656E-04 -.200E-04
   0.316E+01 -.141E+03 -.383E+02   -.335E+01 0.140E+03 0.402E+02   0.184E+00 0.738E+00 -.142E+01   -.198E-04 -.355E-03 0.150E-03
   0.377E+01 0.146E+03 0.227E+02   -.394E+01 -.145E+03 -.246E+02   0.160E+00 -.802E+00 0.151E+01   -.351E-04 0.315E-03 -.991E-04
   0.330E+01 -.145E+03 0.294E+02   -.347E+01 0.144E+03 -.313E+02   0.153E+00 0.836E+00 0.152E+01   0.424E-04 -.145E-03 0.669E-04
   0.338E+01 0.142E+03 -.386E+02   -.357E+01 -.141E+03 0.405E+02   0.183E+00 -.900E+00 -.153E+01   0.736E-05 0.464E-04 0.893E-04
   0.853E+00 0.119E+03 -.535E+01   -.803E+00 -.120E+03 0.441E+01   0.938E-02 0.650E+00 0.118E+01   -.279E-04 -.287E-04 0.444E-04
   0.438E+00 -.107E+03 -.289E+01   -.389E+00 0.107E+03 0.385E+01   -.181E-01 -.621E+00 -.116E+01   -.115E-04 -.406E-04 0.115E-03
   0.813E+00 0.119E+03 0.322E+01   -.717E+00 -.120E+03 -.227E+01   -.793E-01 0.576E+00 -.119E+01   0.281E-05 -.779E-04 0.114E-04
   0.409E+00 -.104E+03 -.928E+01   -.354E+00 0.105E+03 0.840E+01   -.437E-01 -.510E+00 0.109E+01   0.907E-05 -.416E-04 0.783E-04
   -.236E+00 -.611E+02 -.269E+01   0.226E+00 0.611E+02 0.254E+01   -.160E-01 -.244E+00 0.293E+00   -.687E-05 0.343E-05 0.349E-04
   -.253E+00 0.712E+02 -.130E+01   0.221E+00 -.713E+02 0.142E+01   -.913E-02 0.235E+00 -.266E+00   -.555E-05 0.300E-05 -.969E-05
   -.331E+00 -.614E+02 0.918E+00   0.298E+00 0.615E+02 -.737E+00   -.203E-02 -.286E+00 -.356E+00   0.474E-05 0.429E-04 -.217E-05
   -.331E+00 0.705E+02 -.300E+01   0.301E+00 -.705E+02 0.287E+01   -.236E-02 0.210E+00 0.288E+00   -.772E-06 0.619E-04 0.586E-05
   -.344E-01 0.276E+02 0.152E+01   0.378E-01 -.275E+02 -.166E+01   -.172E-01 -.450E-01 0.129E+00   0.709E-05 -.224E-04 0.491E-04
   -.102E-01 -.159E+02 0.174E+01   0.165E-01 0.158E+02 -.159E+01   -.184E-01 0.484E-01 -.136E+00   0.493E-05 0.253E-04 0.234E-05
   -.123E-01 0.275E+02 0.154E+01   0.178E-01 -.274E+02 -.142E+01   -.177E-01 -.423E-01 -.127E+00   -.164E-05 -.119E-04 0.480E-04
   -.311E-02 -.162E+02 0.849E+00   0.905E-02 0.162E+02 -.969E+00   -.176E-01 0.433E-01 0.122E+00   -.387E-05 0.391E-04 -.815E-05
   0.411E+01 -.131E+03 -.162E+02   -.412E+01 0.130E+03 0.180E+02   -.224E-01 0.764E+00 -.135E+01   -.153E-04 -.835E-05 0.596E-04
   0.219E+01 0.146E+03 0.366E+02   -.219E+01 -.145E+03 -.384E+02   -.569E-01 -.967E+00 0.145E+01   0.646E-04 0.275E-04 -.332E-04
   0.921E+00 -.121E+03 0.399E+02   -.113E+01 0.121E+03 -.419E+02   0.123E+00 0.643E+00 0.148E+01   -.141E-03 -.530E-03 -.364E-03
   0.803E+00 0.149E+03 -.240E+02   -.104E+01 -.149E+03 0.260E+02   0.176E+00 -.929E+00 -.174E+01   -.557E-04 0.377E-03 0.114E-03
   0.197E+00 0.116E+03 0.103E+01   -.123E+00 -.116E+03 -.194E+01   -.717E-01 0.652E+00 0.112E+01   0.462E-04 -.555E-04 -.446E-04
   0.529E+00 -.108E+03 0.879E+01   -.474E+00 0.108E+03 -.780E+01   -.474E-01 -.654E+00 -.120E+01   0.278E-04 0.364E-04 -.470E-04
   0.853E-01 0.115E+03 0.644E+01   -.941E-01 -.116E+03 -.559E+01   -.725E-02 0.510E+00 -.107E+01   -.405E-05 -.169E-04 -.711E-04
   0.441E+00 -.111E+03 0.306E+00   -.420E+00 0.111E+03 -.121E+01   -.302E-01 -.494E+00 0.108E+01   -.178E-04 0.156E-04 -.211E-04
   -.276E+00 -.586E+02 0.228E+01   0.254E+00 0.587E+02 -.248E+01   -.650E-02 -.264E+00 0.341E+00   0.213E-04 0.184E-04 -.308E-04
   -.391E+00 0.716E+02 0.269E+01   0.380E+00 -.716E+02 -.255E+01   -.133E-01 0.178E+00 -.268E+00   0.211E-04 -.833E-04 0.275E-05
   -.228E+00 -.571E+02 0.376E+01   0.219E+00 0.571E+02 -.366E+01   -.144E-01 -.238E+00 -.286E+00   -.780E-05 -.298E-04 -.328E-04
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 -----------------------------------------------------------------------------------------------
   0.616E+03 0.607E+01 -.240E+01   0.213E-13 0.301E-11 -.512E-12   -.616E+03 -.592E+01 0.247E+01   -.212E-02 0.264E-02 0.570E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.007886      0.004090     -0.003390
      0.00000     12.39458      3.05075        -0.009442     -0.000039      0.007252
      1.93346     10.46111      5.78509        -0.012133     -0.004812      0.004359
      1.93346     12.39458      1.68358        -0.010775      0.006821     -0.009814
     -0.00813     18.11698      4.42779        -0.018523     -0.037936      0.400518
     -0.00272      4.72312      3.03032        -0.034601     -0.064986     -0.266495
      1.92644     18.10915      5.78938        -0.009502      0.011538     -0.448760
      1.92985      4.75086      1.68105         0.016503     -0.366225      0.193776
     -0.04040      6.61976      4.41046         0.013146      0.046297      0.238186
     -0.03759     16.22138      3.04587         0.029911      0.001856     -0.159240
      1.88776      6.62723      5.78755         0.055604      0.040679     -0.239486
      1.89386     16.22406      1.68226         0.048833     -0.016361      0.189056
      0.00000     14.32804      4.41792        -0.024874     -0.196211      0.141884
      0.00000      8.52765      3.05075        -0.031029      0.172299     -0.135954
      1.93346     14.32804      5.78509        -0.022083     -0.235740     -0.163786
      1.93346      8.52765      1.68358        -0.024778      0.223685      0.145949
      0.00000     10.46111      9.88659        -0.013866     -0.008214     -0.006539
      0.00000     12.39458      8.51942        -0.007738      0.002635      0.010854
      1.93346     10.46111     11.25376        -0.012253     -0.004779      0.005768
      1.93346     12.39458      7.15225        -0.012033      0.000800     -0.011670
     -0.01741     18.12993      9.88659        -0.000729     -0.089216      0.395746
     -0.02378      4.72411      8.52004         0.000330     -0.020119     -0.403259
      1.91606     18.13236     11.24831        -0.016653     -0.040674     -0.374121
      1.90721      4.72506      7.15522         0.004776     -0.068901      0.357476
     -0.03898      6.62600      9.88586         0.033462      0.057828      0.225755
     -0.03901     16.22272      8.52044         0.027736     -0.001388     -0.204129
      1.89476      6.62540     11.25518         0.023148      0.026839     -0.221102
      1.90047     16.21314      7.16233         0.022519      0.029751      0.232337
      0.00000     14.32804      9.88659        -0.035511     -0.222265      0.159869
      0.00000      8.52765      8.51942        -0.026775      0.186684     -0.125201
      1.93346     14.32804     11.25376        -0.024039     -0.193398     -0.160329
      1.93346      8.52765      7.15225        -0.042291      0.199752      0.142598
      0.00000     10.46111     15.35526        -0.010408     -0.008561      0.003742
      0.00000     12.39458     13.98809        -0.013531      0.006308      0.004696
      1.93346     10.46111      0.31642        -0.010991      0.010469      0.006553
      1.93346     12.39458     12.62092        -0.009823      0.001129      0.004748
     -0.02133     18.12230     15.35397        -0.002296     -0.085925      0.448826
     -0.02354      4.72118     13.98131        -0.004035      0.006037     -0.379331
      1.91139     18.12721      0.31053        -0.013332     -0.056212     -0.416690
      1.90990      4.72047     12.62390        -0.003863      0.002228      0.392646
     -0.04331      6.62290     15.34921         0.060115      0.056723      0.244841
     -0.03568     16.22139     13.98286         0.030684      0.005574     -0.208415
      1.89797      6.64197      0.30342         0.016884     -0.030033     -0.239035
      1.89954     16.22660     12.61839         0.011177     -0.002107      0.205471
      0.00000     14.32804     15.35526        -0.025894     -0.218320      0.147949
      0.00000      8.52765     13.98809        -0.041490      0.186820     -0.143062
      1.93346     14.32804      0.31642        -0.035315     -0.190714     -0.176166
      1.93346      8.52765     12.62092        -0.031473      0.158439      0.157288
      3.86693     10.46111      4.41792        -0.013693      0.008706     -0.011734
      3.86693     12.39458      3.05075        -0.012035      0.000911      0.011960
      5.80039     10.46111      5.78509        -0.012163     -0.006322     -0.009632
      5.80039     12.39458      1.68358        -0.011544      0.005270      0.001565
      3.85159     18.11907      4.40941        -0.026817     -0.183591      0.493593
      3.85793      4.72933      3.05819        -0.060483      0.011872     -0.381122
      5.78629     18.12935      5.77077        -0.081769     -0.054316     -0.473921
      5.78709      4.70725      1.69761        -0.057089     -0.047876      0.269874
      3.82988      6.63143      4.42799         0.002525      0.016382      0.206892
      3.82996     16.21677      3.04245         0.008069      0.023008     -0.206161
      5.76799      6.62343      5.79051        -0.015947     -0.002292     -0.220658
      5.76556     16.22341      1.68296        -0.009329      0.022004      0.183542
      3.86693     14.32804      4.41792        -0.028125     -0.202877      0.147529
      3.86693      8.52765      3.05075        -0.023420      0.167473     -0.122456
      5.80039     14.32804      5.78509        -0.022998     -0.204449     -0.182065
      5.80039      8.52765      1.68358        -0.021679      0.158951      0.146217
      3.86693     10.46111      9.88659        -0.010305     -0.006357     -0.001778
      3.86693     12.39458      8.51942        -0.013352      0.006409      0.001555
      5.80039     10.46111     11.25376        -0.009026     -0.008980      0.001405
      5.80039     12.39458      7.15225        -0.010962      0.007732      0.007718
      3.84778     18.14145      9.88711        -0.009105     -0.186316      0.413990
      3.83861      4.71436      8.52516        -0.003593      0.116218     -0.490510
      5.78183     18.13964     11.24279        -0.028554     -0.074816     -0.389000
      5.77454      4.71697      7.16468        -0.038573      0.005303      0.396126
      3.82770      6.62246      9.88598         0.014589      0.053095      0.224404
      3.83909     16.22771      8.52134        -0.011579      0.015523     -0.204097
      5.76263      6.62504     11.25457         0.001824      0.012559     -0.216584
      5.76725     16.22843      7.14483         0.008969      0.028646      0.281594
      3.86693     14.32804      9.88659        -0.007707     -0.190460      0.157424
      3.86693      8.52765      8.51942        -0.030104      0.140081     -0.129676
      5.80039     14.32804     11.25376        -0.027269     -0.192909     -0.151685
      5.80039      8.52765      7.15225        -0.010338      0.183550      0.151610
      3.86693     10.46111     15.35526        -0.013185     -0.007787      0.006788
      3.86693     12.39458     13.98809        -0.010085      0.006926      0.002137
      5.80039     10.46111      0.31642        -0.012062     -0.001368     -0.014320
      5.80039     12.39458     12.62092        -0.010187      0.005944      0.010122
      3.84699     18.12968     15.35552        -0.017766     -0.147505      0.480418
      3.84486      4.71797     13.98486        -0.019543      0.067200     -0.419600
      5.78139     18.12868      0.30982        -0.042719     -0.095939     -0.435570
      5.77596      4.72013     12.62512        -0.017555      0.004598      0.381359
      3.83809      6.62249     15.35096        -0.006708      0.056815      0.249271
      3.83185     16.22513     13.98562         0.026107      0.004322     -0.215180
      5.76768      6.61795      0.32519        -0.022252     -0.010660     -0.245088
      5.76592     16.23076     12.61580         0.002110      0.007816      0.205586
      3.86693     14.32804     15.35526        -0.022461     -0.194761      0.151580
      3.86693      8.52765     13.98809        -0.002759      0.171981     -0.143846
      5.80039     14.32804      0.31642        -0.017751     -0.196470     -0.181341
      5.80039      8.52765     12.62092        -0.029162      0.178131      0.144372
      7.31924     24.95225      8.63572         0.408066      0.006270     -0.079415
      0.11987      3.27348      3.87117        -0.132115     -0.379661      0.368939
      2.02419      3.28766      0.83808         1.016798      0.309239      0.259575
      0.09920      3.28655      9.37407         0.209448     -0.287831      0.277474
      2.02088      3.29103      6.29089         0.257673     -0.231181     -0.222444
      0.09191      3.28254     14.82918        -0.227991     -0.461473      0.508730
      2.02032      3.27281     11.78803         0.078764     -0.344020     -0.406931
      3.94080      3.27665      3.89223        -0.147940     -0.367846      0.516648
      5.84986      3.23803      0.88509         0.421074     -0.060666     -0.132962
      3.95036      3.27056      9.36087        -0.374904     -0.567223      0.725826
      5.87856      3.26186      6.34753         0.127538     -0.310975     -0.354592
      3.96037      3.27379     14.82345        -0.474060     -0.556777      0.768622
      5.88128      3.26723     11.80107         0.018769     -0.365966     -0.456624
      0.10002     19.56149      3.58861         0.140242      0.389896     -0.347879
      2.04742     19.55847      6.62066         0.173510      0.351356      0.386788
      0.10500     19.55316      9.01710         0.007639      0.470124     -0.407001
      2.02953     19.57380     12.09431         0.182971      0.315660      0.338761
      0.08826     19.56457     14.51497        -0.251922      0.534617     -0.613487
      2.01785     19.57069      1.15212         0.058447      0.380488      0.416410
      3.94536     19.56331      3.57491        -0.314238      0.565880     -0.703906
      5.84842     19.60417      6.55644         0.008066      0.342795      0.557510
      3.95038     19.58533      9.05041        -0.300223      0.524433     -0.770501
      5.87816     19.59239     12.06803         0.063472      0.378278      0.471424
      3.95389     19.57378     14.52046        -0.500628      0.613570     -0.833940
      5.89102     19.58131      1.12642        -0.035937      0.430192      0.504102
      7.02746      2.89066      4.23674         0.186567      0.213898     -0.032115
      1.23426      2.95158      0.41723        -0.927122     -0.207411     -0.516688
      7.03078      2.95207      9.81297        -0.172168      0.062066      0.148925
      1.22351      2.96031      5.84117        -0.238817      0.086484     -0.158577
      7.01903      2.96071     15.29355         0.240456      0.216553     -0.096617
      1.23368      2.97404     11.28776        -0.049109      0.144992     -0.051340
      3.13586      3.00032      4.39016         0.221087      0.201998     -0.054906
      5.08032      2.99629      0.34479        -0.350420     -0.001035     -0.267309
      3.15165      2.97601      9.86961         0.416991      0.290085     -0.213463
      5.11921      2.99230      5.79437        -0.115751      0.109624     -0.081821
      3.15586      2.98377     15.33154         0.491808      0.314925     -0.255644
      5.10270      2.97909     11.27973         0.009750      0.156273     -0.006851
      7.02030     19.92245      3.18932        -0.056268     -0.114328     -0.076632
      1.26218     19.89402      7.09403        -0.136858     -0.137308      0.083198
      7.03008     19.91403      8.60189         0.037791     -0.144642     -0.027731
      1.23658     19.89113     12.56506        -0.155681     -0.091972      0.119844
      7.01805     19.86920     14.03085         0.291238     -0.226648      0.122433
      1.21774     19.88304      1.62121        -0.034093     -0.142050      0.050423
      3.13969     19.84598      3.07372         0.370176     -0.245365      0.153961
      5.08886     19.82270      7.13879         0.032218     -0.087385     -0.015199
      3.16299     19.84302      8.50597         0.357416     -0.225871      0.198626
      5.10081     19.85835     12.60187        -0.023667     -0.113019      0.035039
      3.14802     19.85273     14.00670         0.542164     -0.299727      0.274549
      5.11659     19.86475      1.65832         0.044608     -0.158595     -0.017041
      6.38746     27.05382     10.50334         0.154258     -0.337420      0.016157
      5.58167     26.01381     11.71138         0.296172      0.108289     -0.288239
      7.34673     26.28063     11.81573        -0.253051     -0.160078     -0.356324
      7.14285     23.40562     11.71109        -0.272181      0.233908     -0.377294
      5.43449     23.93859     11.64538         0.346999     -0.148787     -0.350388
      6.07581     22.87535     10.36536         0.189537      0.250748     -0.015022
      6.12556     27.18082      7.10562         0.193684      0.205487      0.192665
      6.66882     26.48722      5.54379         0.181334     -0.010541     -0.019012
      4.99441     26.22629      6.10317         0.618478      0.210896      0.253352
      4.85362     24.15647      6.03968         0.564635     -0.307205      0.245862
      6.47902     23.70206      5.45850         0.117038      0.007292      0.078808
      5.83909     22.99853      6.97380         0.152040     -0.329976      0.249787
      0.49358     26.15600      8.60211        -0.253508     -0.103050      0.044890
      0.35265     23.66049      8.52097        -0.227859      0.079930      0.038252
      6.66491     24.93437     10.25805        -0.049190      0.310707     -0.309644
      6.42495     25.05371      7.14486        -0.407056      0.168317     -0.523837
      6.50561     26.11682     11.08682        -0.117581      0.567498      0.411217
      6.33455     23.74547     11.00039        -0.278695     -0.821670      0.694776
      6.06664     26.31289      6.45008        -0.767208     -0.826082      0.141742
      5.90148     23.90575      6.37997        -0.589979      0.867491     -0.068719
 -----------------------------------------------------------------------------------
    total drift:                               -0.014006      0.150959      0.077663


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -899.9387216876 eV

  energy  without entropy=     -899.9651689594  energy(sigma->0) =     -899.94753744
 
 d Force = 0.2538768E+00[ 0.219E+00, 0.288E+00]  d Energy = 0.2544099E+00-0.533E-03
 d Force = 0.5138978E+02[ 0.524E+02, 0.504E+02]  d Ewald  = 0.5139385E+02-0.406E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.254410  1 .order   -0.253877   -0.288394   -0.219360
  (g-gl).g = 0.237E+01      g.g   = 0.184E+01  gl.gl    = 0.165E+01
 g(Force)  = 0.184E+01   g(Stress)= 0.000E+00 ortho     =-0.106E+00
 gamma     =   1.43782
 trial     =   0.17121
 opt step  =   0.63541  (harmonic =   0.71523) maximal distance =0.13468011
 next E    =  -900.246727   (d E  =  -0.56241)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2786809E+00  (-0.1617134E+02)
 number of electron     595.9999985 magnetization 
 augmentation part       -4.7910810 magnetization 

  free energy =  -0.899660036671E+03  energy without entropy=  -0.899685114551E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5181922E+00  (-0.5647517E+00)
 number of electron     595.9999987 magnetization 
 augmentation part       -4.7651084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0283
  1.0283

  free energy =  -0.900178228848E+03  energy without entropy=  -0.900203648609E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2851491E-01  (-0.1782161E-01)
 number of electron     595.9999986 magnetization 
 augmentation part       -4.7182492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4434
  1.0217  1.8651

  free energy =  -0.900206743756E+03  energy without entropy=  -0.900232473360E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2200698E-01  (-0.1546967E-01)
 number of electron     595.9999987 magnetization 
 augmentation part       -4.7454829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3049
  2.3332  0.9873  0.5942

  free energy =  -0.900228750733E+03  energy without entropy=  -0.900256397901E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2567235E-02  (-0.2596825E-02)
 number of electron     595.9999987 magnetization 
 augmentation part       -4.7670736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1696
  2.4240  0.7694  0.7694  0.7157

  free energy =  -0.900226183498E+03  energy without entropy=  -0.900251753120E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.6220347E-03  (-0.6492515E-03)
 number of electron     595.9999987 magnetization 
 augmentation part       -4.7621976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2125
  2.5181  1.0417  1.0417  0.9296  0.5314

  free energy =  -0.900225561463E+03  energy without entropy=  -0.900250783618E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5310540E-03  (-0.5524945E-03)
 number of electron     595.9999987 magnetization 
 augmentation part       -4.7475877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2153
  2.5393  1.0244  1.0244  1.0854  1.0854  0.5329

  free energy =  -0.900226092517E+03  energy without entropy=  -0.900251330585E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4834570E-03  (-0.4430717E-04)
 number of electron     595.9999987 magnetization 
 augmentation part       -4.7481053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2742
  2.5989  1.9502  0.9951  0.9951  1.0399  0.5341  0.8065

  free energy =  -0.900226575974E+03  energy without entropy=  -0.900251831992E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5111392E-03  (-0.2732104E-04)
 number of electron     595.9999987 magnetization 
 augmentation part       -4.7489902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2471
  2.6677  1.9750  0.9877  0.9877  0.5351  0.9182  0.9182  0.9873

  free energy =  -0.900227087114E+03  energy without entropy=  -0.900252321315E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2254494E-03  (-0.4073852E-05)
 number of electron     595.9999987 magnetization 
 augmentation part       -4.7486388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2935
  2.6117  2.0878  1.3194  1.3194  0.9939  0.9939  0.5356  0.9376  0.8417

  free energy =  -0.900227312563E+03  energy without entropy=  -0.900252555370E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3066352E-03  (-0.7525099E-05)
 number of electron     595.9999987 magnetization 
 augmentation part       -4.7484042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2757
  2.6835  2.2197  1.3369  1.3369  0.9462  0.9462  0.5357  0.9567  0.9567  0.8383

  free energy =  -0.900227619198E+03  energy without entropy=  -0.900252855667E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1312234E-03  (-0.1429257E-05)
 number of electron     595.9999987 magnetization 
 augmentation part       -4.7484881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3276
  2.7527  2.4587  1.2498  1.2498  1.0184  1.0184  1.3916  1.1978  0.5357  0.8651
  0.8651

  free energy =  -0.900227750422E+03  energy without entropy=  -0.900252987411E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.1313080E-03  (-0.2576026E-05)
 number of electron     595.9999987 magnetization 
 augmentation part       -4.7485773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4225
  3.8600  2.6283  1.8447  1.1590  1.1590  0.9930  0.9930  0.5357  1.0811  1.0811
  0.8677  0.8677

  free energy =  -0.900227881730E+03  energy without entropy=  -0.900253118839E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.9402837E-04  (-0.2278628E-05)
 number of electron     595.9999987 magnetization 
 augmentation part       -4.7487896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4353
  4.0940  2.5877  1.9380  1.1510  1.1510  1.2664  1.2664  1.0045  1.0045  0.5357
  0.9516  0.8541  0.8541

  free energy =  -0.900227975758E+03  energy without entropy=  -0.900253210461E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.2399833E-04  (-0.5025871E-06)
 number of electron     595.9999987 magnetization 
 augmentation part       -4.7490608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4364
  4.4218  2.5901  1.7688  1.2234  1.2234  1.4268  1.4268  0.9862  0.9862  0.5357
  0.9381  0.8158  0.8831  0.8831

  free energy =  -0.900227999756E+03  energy without entropy=  -0.900253233898E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(  16)  ---------------------------------------



 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.2448360E-04  (-0.6847663E-06)
 number of electron     595.9999987 magnetization 
 augmentation part       -4.7490528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4732
  4.7725  2.6629  1.9896  1.9896  1.1024  1.1024  0.9840  0.9840  0.5357  1.1326
  1.1326  1.0657  0.9220  0.8611  0.8611

  free energy =  -0.900228024240E+03  energy without entropy=  -0.900253256450E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(  17)  ---------------------------------------



 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1747112E-04  (-0.3216859E-06)
 number of electron     595.9999987 magnetization 
 augmentation part       -4.7489393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5264
  5.6167  2.9256  2.4796  1.7151  1.1688  1.1688  0.9899  0.9899  1.2136  1.2136
  0.5357  0.8588  0.8588  0.9534  0.9534  0.7808

  free energy =  -0.900228041711E+03  energy without entropy=  -0.900253272719E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(  18)  ---------------------------------------



 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.8448878E-05  (-0.1813021E-06)
 number of electron     595.9999987 magnetization 
 augmentation part       -4.7489393 magnetization 

  free energy =  -0.900228050160E+03  energy without entropy=  -0.900253280931E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.4909       2 -87.4905       3 -87.4862       4 -87.4887       5 -87.6912
       6 -87.7281       7 -87.6866       8 -87.6972       9 -87.4023      10 -87.3876
      11 -87.3838      12 -87.3786      13 -87.4855      14 -87.4881      15 -87.4834
      16 -87.4814      17 -87.4838      18 -87.4869      19 -87.4902      20 -87.4869
      21 -87.7197      22 -87.6819      23 -87.7087      24 -87.6807      25 -87.3785
      26 -87.3848      27 -87.3811      28 -87.3800      29 -87.4745      30 -87.4752
      31 -87.4830      32 -87.4794      33 -87.4864      34 -87.4842      35 -87.4860
      36 -87.4903      37 -87.6731      38 -87.6782      39 -87.6797      40 -87.6844
      41 -87.3808      42 -87.3839      43 -87.3774      44 -87.3883      45 -87.4775
      46 -87.4770      47 -87.4798      48 -87.4841      49 -87.4860      50 -87.4864
      51 -87.4929      52 -87.4933      53 -87.6533      54 -87.6833      55 -87.6715
      56 -87.7178      57 -87.3784      58 -87.3691      59 -87.3909      60 -87.3855
      61 -87.4800      62 -87.4828      63 -87.4922      64 -87.4915      65 -87.4920
      66 -87.4906      67 -87.4865      68 -87.4951      69 -87.7001      70 -87.6691
      71 -87.7149      72 -87.6622      73 -87.3783      74 -87.3928      75 -87.3860
      76 -87.4026      77 -87.4809      78 -87.4903      79 -87.4800      80 -87.4835
      81 -87.4887      82 -87.4894      83 -87.4930      84 -87.4881      85 -87.6712
      86 -87.6780      87 -87.6644      88 -87.6763      89 -87.3853      90 -87.3878
      91 -87.4093      92 -87.4034      93 -87.4884      94 -87.4804      95 -87.4835
      96 -87.4778      97 -86.7662      98 -74.7688      99 -74.7695     100 -74.8015
     101 -74.7520     102 -74.7552     103 -74.7591     104 -74.7413     105 -74.7393
     106 -74.7668     107 -74.6685     108 -74.7583     109 -74.7328     110 -74.7898
     111 -74.8094     112 -74.8391     113 -74.8138     114 -74.7699     115 -74.7564
     116 -74.7472     117 -74.7348     118 -74.8102     119 -74.7959     120 -74.7700
     121 -74.7029     122 -38.8729     123 -38.6049     124 -38.6272     125 -38.5420
     126 -38.5196     127 -38.5304     128 -38.3802     129 -38.5379     130 -38.4300
     131 -38.4467     132 -38.3673     133 -38.5155     134 -38.7028     135 -38.6425
     136 -38.7030     137 -38.6366     138 -38.5219     139 -38.5500     140 -38.4138
     141 -38.4798     142 -38.4206     143 -38.5612     144 -38.4001     145 -38.4876
     146 -35.3636     147 -35.1683     148 -34.9458     149 -34.9505     150 -35.1844
     151 -35.4058     152 -35.1731     153 -34.9552     154 -35.2824     155 -35.2670
     156 -34.9692     157 -35.1880     158 -33.6532     159 -33.6826     160 -66.5216
     161 -66.4303     162 -52.5774     163 -52.5597     164 -52.5049     165 -52.4944
 
 
 
 E-fermi :   1.8022     XC(G=0):  -6.8188     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.2448      2.00000
      2     -19.2031      2.00000
      3     -19.1883      2.00000
      4     -19.1637      2.00000
      5     -19.1576      2.00000
      6     -19.1319      2.00000
      7     -19.0330      2.00000
      8     -19.0322      2.00000
      9     -18.9996      2.00000
     10     -18.9844      2.00000
     11     -18.9834      2.00000
     12     -18.9813      2.00000
     13     -18.9676      2.00000
     14     -18.9600      2.00000
     15     -18.9505      2.00000
     16     -18.9485      2.00000
     17     -18.9305      2.00000
     18     -18.9239      2.00000
     19     -18.8754      2.00000
     20     -18.8634      2.00000
     21     -18.8460      2.00000
     22     -18.8246      2.00000
     23     -18.7999      2.00000
     24     -18.7729      2.00000
     25     -15.7682      2.00000
     26     -15.5442      2.00000
     27     -10.7599      2.00000
     28     -10.6374      2.00000
     29     -10.1086      2.00000
     30      -9.8015      2.00000
     31      -9.6421      2.00000
     32      -9.6396      2.00000
     33      -9.3661      2.00000
     34      -9.3565      2.00000
     35      -9.3238      2.00000
     36      -9.2249      2.00000
     37      -8.9593      2.00000
     38      -8.9405      2.00000
     39      -8.7927      2.00000
     40      -8.5890      2.00000
     41      -8.5549      2.00000
     42      -8.5355      2.00000
     43      -8.2629      2.00000
     44      -8.2595      2.00000
     45      -8.2210      2.00000
     46      -8.2110      2.00000
     47      -8.2045      2.00000
     48      -8.1691      2.00000
     49      -8.1658      2.00000
     50      -8.0471      2.00000
     51      -8.0466      2.00000
     52      -8.0378      2.00000
     53      -8.0282      2.00000
     54      -8.0213      2.00000
     55      -8.0194      2.00000
     56      -7.9783      2.00000
     57      -7.9772      2.00000
     58      -7.9704      2.00000
     59      -7.9662      2.00000
     60      -7.9575      2.00000
     61      -7.9433      2.00000
     62      -7.8976      2.00000
     63      -7.8961      2.00000
     64      -7.7535      2.00000
     65      -7.7525      2.00000
     66      -7.7043      2.00000
     67      -7.7004      2.00000
     68      -7.6951      2.00000
     69      -7.6824      2.00000
     70      -7.5349      2.00000
     71      -7.3530      2.00000
     72      -7.3472      2.00000
     73      -7.2793      2.00000
     74      -7.2760      2.00000
     75      -7.2720      2.00000
     76      -7.2620      2.00000
     77      -7.1745      2.00000
     78      -7.1314      2.00000
     79      -7.1147      2.00000
     80      -7.1117      2.00000
     81      -7.0247      2.00000
     82      -7.0173      2.00000
     83      -6.8179      2.00000
     84      -6.7381      2.00000
     85      -6.7280      2.00000
     86      -6.6406      2.00000
     87      -6.6387      2.00000
     88      -6.6296      2.00000
     89      -6.6256      2.00000
     90      -6.3289      2.00000
     91      -6.2926      2.00000
     92      -5.9987      2.00000
     93      -5.9756      2.00000
     94      -5.9613      2.00000
     95      -5.9572      2.00000
     96      -5.9465      2.00000
     97      -5.8777      2.00000
     98      -5.8715      2.00000
     99      -5.8691      2.00000
    100      -5.8635      2.00000
    101      -5.8569      2.00000
    102      -5.8531      2.00000
    103      -5.5772      2.00000
    104      -5.2760      2.00000
    105      -5.2631      2.00000
    106      -5.2034      2.00000
    107      -5.2028      2.00000
    108      -5.1986      2.00000
    109      -5.1983      2.00000
    110      -5.1761      2.00000
    111      -5.1576      2.00000
    112      -5.0729      2.00000
    113      -4.9671      2.00000
    114      -4.9670      2.00000
    115      -4.9656      2.00000
    116      -4.9651      2.00000
    117      -4.8903      2.00000
    118      -4.8483      2.00000
    119      -4.8457      2.00000
    120      -4.5912      2.00000
    121      -4.5872      2.00000
    122      -4.5732      2.00000
    123      -4.5710      2.00000
    124      -4.5606      2.00000
    125      -4.5518      2.00000
    126      -4.5481      2.00000
    127      -4.5312      2.00000
    128      -4.5277      2.00000
    129      -4.5229      2.00000
    130      -4.5132      2.00000
    131      -4.4976      2.00000
    132      -4.4944      2.00000
    133      -4.3849      2.00000
    134      -4.2217      2.00000
    135      -4.2190      2.00000
    136      -4.1649      2.00000
    137      -4.1558      2.00000
    138      -4.1487      2.00000
    139      -4.1437      2.00000
    140      -4.1374      2.00000
    141      -3.9196      2.00000
    142      -3.9116      2.00000
    143      -3.8195      2.00000
    144      -3.7983      2.00000
    145      -3.6237      2.00000
    146      -3.6112      2.00000
    147      -3.5696      2.00000
    148      -3.5563      2.00000
    149      -3.4649      2.00000
    150      -3.4578      2.00000
    151      -3.2456      2.00000
    152      -3.2247      2.00000
    153      -3.2171      2.00000
    154      -3.1990      2.00000
    155      -3.1961      2.00000
    156      -3.1844      2.00000
    157      -3.1682      2.00000
    158      -3.1629      2.00000
    159      -3.1530      2.00000
    160      -3.1491      2.00000
    161      -3.1175      2.00000
    162      -3.1072      2.00000
    163      -3.0940      2.00000
    164      -2.9034      2.00000
    165      -2.8961      2.00000
    166      -2.8101      2.00000
    167      -2.8013      2.00000
    168      -2.7889      2.00000
    169      -2.7715      2.00000
    170      -2.7404      2.00000
    171      -2.7375      2.00000
    172      -2.7248      2.00000
    173      -2.7094      2.00000
    174      -2.7044      2.00000
    175      -2.6695      2.00000
    176      -2.6667      2.00000
    177      -2.6575      2.00000
    178      -2.6496      2.00000
    179      -2.6339      2.00000
    180      -2.3961      2.00000
    181      -2.3816      2.00000
    182      -2.3699      2.00000
    183      -2.3584      2.00000
    184      -2.3573      2.00000
    185      -2.3442      2.00000
    186      -2.3401      2.00000
    187      -2.3345      2.00000
    188      -2.3182      2.00000
    189      -2.3044      2.00000
    190      -2.2983      2.00000
    191      -2.2903      2.00000
    192      -2.2467      2.00000
    193      -2.2352      2.00000
    194      -2.2253      2.00000
    195      -2.1975      2.00000
    196      -2.1863      2.00000
    197      -2.1575      2.00000
    198      -2.0950      2.00000
    199      -2.0757      2.00000
    200      -1.9523      2.00000
    201      -1.9521      2.00000
    202      -1.9492      2.00000
    203      -1.9436      2.00000
    204      -1.8640      2.00000
    205      -1.8002      2.00000
    206      -1.7967      2.00000
    207      -1.7928      2.00000
    208      -1.7887      2.00000
    209      -1.7332      2.00000
    210      -1.7272      2.00000
    211      -1.7228      2.00000
    212      -1.7191      2.00000
    213      -1.6880      2.00000
    214      -1.6588      2.00000
    215      -1.6570      2.00000
    216      -1.5912      2.00000
    217      -1.5853      2.00000
    218      -1.5312      2.00000
    219      -1.5266      2.00000
    220      -1.3226      2.00000
    221      -1.3207      2.00000
    222      -1.1470      2.00000
    223      -1.1406      2.00000
    224      -1.1237      2.00000
    225      -1.1192      2.00000
    226      -1.1179      2.00000
    227      -1.0929      2.00000
    228      -1.0725      2.00000
    229      -0.9561      2.00000
    230      -0.9477      2.00000
    231      -0.9431      2.00000
    232      -0.9422      2.00000
    233      -0.9281      2.00000
    234      -0.9279      2.00000
    235      -0.8666      2.00000
    236      -0.8573      2.00000
    237      -0.8501      2.00000
    238      -0.8417      2.00000
    239      -0.7842      2.00000
    240      -0.7836      2.00000
    241      -0.7797      2.00000
    242      -0.7623      2.00000
    243      -0.7482      2.00000
    244      -0.6559      2.00000
    245      -0.6541      2.00000
    246      -0.5703      2.00000
    247      -0.3682      2.00000
    248      -0.3622      2.00000
    249      -0.2886      2.00000
    250      -0.2674      2.00000
    251      -0.2663      2.00000
    252      -0.2647      2.00000
    253      -0.2626      2.00000
    254      -0.2619      2.00000
    255      -0.2613      2.00000
    256      -0.2493      2.00000
    257      -0.2473      2.00000
    258      -0.2317      2.00000
    259      -0.1980      2.00000
    260      -0.1944      2.00000
    261      -0.0965      2.00000
    262      -0.0781      2.00000
    263      -0.0671      2.00000
    264      -0.0549      2.00000
    265       0.0452      2.00000
    266       0.0564      2.00000
    267       0.1103      2.00000
    268       0.1276      2.00000
    269       0.2578      2.00000
    270       0.2684      2.00000
    271       0.2775      2.00000
    272       0.2860      2.00000
    273       0.2872      2.00000
    274       0.3068      2.00000
    275       0.3677      2.00000
    276       0.3726      2.00000
    277       0.4334      2.00000
    278       0.4458      2.00000
    279       0.4992      2.00000
    280       0.5009      2.00000
    281       0.5855      2.00000
    282       0.5902      2.00000
    283       0.6796      2.00000
    284       0.6823      2.00000
    285       0.7414      2.00000
    286       0.7486      2.00000
    287       0.7852      2.00000
    288       0.8326      2.00000
    289       0.9418      2.00000
    290       0.9558      2.00000
    291       0.9774      2.00000
    292       0.9880      2.00000
    293       1.1348      2.00003
    294       1.2647      2.00096
    295       1.3026      2.00233
    296       1.5704      2.06946
    297       1.6417      1.98134
    298       1.6437      1.97636
    299       2.4584     -0.00004
    300       2.6330     -0.00000
    301       2.6357     -0.00000
    302       2.6399     -0.00000
    303       2.6422     -0.00000
    304       2.7105     -0.00000
    305       2.7138     -0.00000
    306       2.7317     -0.00000
    307       2.8419     -0.00000
    308       3.0383     -0.00000
    309       3.0481     -0.00000
    310       3.1539     -0.00000
    311       3.3019     -0.00000
    312       3.3085     -0.00000
    313       3.3351     -0.00000
    314       3.3366     -0.00000
    315       3.3659     -0.00000
    316       3.4595     -0.00000
    317       3.4647     -0.00000
    318       3.5073     -0.00000
    319       3.5089     -0.00000
    320       3.5149     -0.00000
    321       3.5158     -0.00000
    322       3.5228     -0.00000
    323       3.5310     -0.00000
    324       3.5639     -0.00000
    325       3.5704     -0.00000
    326       3.5729     -0.00000
    327       3.5758     -0.00000
    328       3.6420     -0.00000
    329       3.6766     -0.00000
    330       3.6771     -0.00000
    331       3.6779     -0.00000
    332       3.6793     -0.00000
    333       3.7702     -0.00000
    334       3.7878     -0.00000
    335       3.8082     -0.00000
    336       3.8110     -0.00000
    337       3.8177     -0.00000
    338       3.8183     -0.00000
    339       3.8306     -0.00000
    340       3.8389     -0.00000
    341       3.8434     -0.00000
    342       4.0535     -0.00000
    343       4.0597     -0.00000
    344       4.1984     -0.00000
    345       4.2502     -0.00000
    346       4.2550     -0.00000
    347       4.2610     -0.00000
    348       4.2632     -0.00000
    349       4.2695     -0.00000
    350       4.2938     -0.00000
    351       4.2966     -0.00000
    352       4.3168     -0.00000
    353       4.3585     -0.00000
    354       4.3639     -0.00000
    355       4.5459     -0.00000
    356       4.5521     -0.00000
    357       4.5603     -0.00000
    358       4.5625     -0.00000
    359       4.5669     -0.00000
    360       4.5690     -0.00000
    361       4.6259     -0.00000
    362       4.7022     -0.00000
    363       4.7127     -0.00000
    364       4.7239     -0.00000
    365       4.7522     -0.00000
    366       4.7618     -0.00000
    367       4.9221     -0.00000
    368       4.9303     -0.00000
    369       4.9734     -0.00000
    370       4.9812     -0.00000
    371       5.0187     -0.00000
    372       5.0231     -0.00000
    373       5.1377     -0.00000
    374       5.1632     -0.00000
    375       5.1831     -0.00000
    376       5.1854     -0.00000
    377       5.2101     -0.00000
    378       5.2166     -0.00000
    379       5.2596     -0.00000
    380       5.2604     -0.00000
    381       5.2643     -0.00000
    382       5.2695     -0.00000
    383       5.2820     -0.00000
    384       5.2880     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.1962      2.00000
      2     -19.1515      2.00000
      3     -19.1449      2.00000
      4     -19.1425      2.00000
      5     -19.1265      2.00000
      6     -19.1227      2.00000
      7     -19.1042      2.00000
      8     -19.1037      2.00000
      9     -19.0817      2.00000
     10     -19.0693      2.00000
     11     -19.0687      2.00000
     12     -19.0431      2.00000
     13     -18.9439      2.00000
     14     -18.9147      2.00000
     15     -18.9023      2.00000
     16     -18.8847      2.00000
     17     -18.8804      2.00000
     18     -18.8721      2.00000
     19     -18.8708      2.00000
     20     -18.8530      2.00000
     21     -18.8485      2.00000
     22     -18.8310      2.00000
     23     -18.8179      2.00000
     24     -18.7906      2.00000
     25     -15.7682      2.00000
     26     -15.5441      2.00000
     27     -10.7598      2.00000
     28     -10.6374      2.00000
     29      -9.5866      2.00000
     30      -9.5823      2.00000
     31      -9.3048      2.00000
     32      -9.2879      2.00000
     33      -9.2251      2.00000
     34      -9.1520      2.00000
     35      -9.1469      2.00000
     36      -9.1447      2.00000
     37      -9.1430      2.00000
     38      -8.9203      2.00000
     39      -8.9018      2.00000
     40      -8.8924      2.00000
     41      -8.8862      2.00000
     42      -8.8679      2.00000
     43      -8.8435      2.00000
     44      -8.5891      2.00000
     45      -8.5788      2.00000
     46      -8.5505      2.00000
     47      -8.5403      2.00000
     48      -8.5278      2.00000
     49      -8.3825      2.00000
     50      -8.3618      2.00000
     51      -8.2161      2.00000
     52      -8.1977      2.00000
     53      -8.1880      2.00000
     54      -8.1754      2.00000
     55      -7.8947      2.00000
     56      -7.8917      2.00000
     57      -7.8845      2.00000
     58      -7.8837      2.00000
     59      -7.8755      2.00000
     60      -7.8715      2.00000
     61      -7.8490      2.00000
     62      -7.8441      2.00000
     63      -7.8209      2.00000
     64      -7.8098      2.00000
     65      -7.5798      2.00000
     66      -7.5738      2.00000
     67      -7.5691      2.00000
     68      -7.5659      2.00000
     69      -7.5580      2.00000
     70      -7.5464      2.00000
     71      -7.5230      2.00000
     72      -7.5182      2.00000
     73      -7.2851      2.00000
     74      -7.2589      2.00000
     75      -7.2190      2.00000
     76      -7.1955      2.00000
     77      -7.1897      2.00000
     78      -7.1738      2.00000
     79      -7.1608      2.00000
     80      -7.1571      2.00000
     81      -7.1275      2.00000
     82      -7.1221      2.00000
     83      -7.1163      2.00000
     84      -7.1093      2.00000
     85      -7.0913      2.00000
     86      -7.0856      2.00000
     87      -6.4033      2.00000
     88      -6.4022      2.00000
     89      -6.3611      2.00000
     90      -6.3463      2.00000
     91      -6.3280      2.00000
     92      -5.9751      2.00000
     93      -5.9719      2.00000
     94      -5.9077      2.00000
     95      -5.8955      2.00000
     96      -5.8937      2.00000
     97      -5.8767      2.00000
     98      -5.7799      2.00000
     99      -5.7678      2.00000
    100      -5.7663      2.00000
    101      -5.7541      2.00000
    102      -5.7493      2.00000
    103      -5.7454      2.00000
    104      -5.2951      2.00000
    105      -5.2903      2.00000
    106      -5.0994      2.00000
    107      -5.0851      2.00000
    108      -5.0731      2.00000
    109      -5.0521      2.00000
    110      -5.0327      2.00000
    111      -4.8315      2.00000
    112      -4.8274      2.00000
    113      -4.8232      2.00000
    114      -4.8201      2.00000
    115      -4.6065      2.00000
    116      -4.5990      2.00000
    117      -4.5986      2.00000
    118      -4.5906      2.00000
    119      -4.5425      2.00000
    120      -4.5219      2.00000
    121      -4.4945      2.00000
    122      -4.3918      2.00000
    123      -4.3876      2.00000
    124      -4.3848      2.00000
    125      -4.3717      2.00000
    126      -4.3638      2.00000
    127      -4.2225      2.00000
    128      -4.2192      2.00000
    129      -4.2018      2.00000
    130      -4.1890      2.00000
    131      -4.1805      2.00000
    132      -4.1730      2.00000
    133      -4.1006      2.00000
    134      -4.0871      2.00000
    135      -4.0853      2.00000
    136      -4.0789      2.00000
    137      -3.9785      2.00000
    138      -3.9458      2.00000
    139      -3.7703      2.00000
    140      -3.7661      2.00000
    141      -3.7550      2.00000
    142      -3.7356      2.00000
    143      -3.6094      2.00000
    144      -3.4751      2.00000
    145      -3.4593      2.00000
    146      -3.4258      2.00000
    147      -3.4178      2.00000
    148      -3.4086      2.00000
    149      -3.4035      2.00000
    150      -3.1003      2.00000
    151      -3.0917      2.00000
    152      -3.0782      2.00000
    153      -3.0651      2.00000
    154      -3.0519      2.00000
    155      -3.0402      2.00000
    156      -3.0150      2.00000
    157      -3.0018      2.00000
    158      -2.9643      2.00000
    159      -2.9622      2.00000
    160      -2.9428      2.00000
    161      -2.9348      2.00000
    162      -2.9083      2.00000
    163      -2.8970      2.00000
    164      -2.8914      2.00000
    165      -2.8859      2.00000
    166      -2.8245      2.00000
    167      -2.7979      2.00000
    168      -2.7914      2.00000
    169      -2.7903      2.00000
    170      -2.7881      2.00000
    171      -2.7823      2.00000
    172      -2.7755      2.00000
    173      -2.7654      2.00000
    174      -2.7593      2.00000
    175      -2.7441      2.00000
    176      -2.7382      2.00000
    177      -2.7300      2.00000
    178      -2.7262      2.00000
    179      -2.7231      2.00000
    180      -2.7195      2.00000
    181      -2.7095      2.00000
    182      -2.4648      2.00000
    183      -2.4604      2.00000
    184      -2.3422      2.00000
    185      -2.2930      2.00000
    186      -2.2484      2.00000
    187      -2.2364      2.00000
    188      -2.2262      2.00000
    189      -2.2138      2.00000
    190      -2.2066      2.00000
    191      -2.1774      2.00000
    192      -2.1731      2.00000
    193      -2.1665      2.00000
    194      -2.1611      2.00000
    195      -2.1025      2.00000
    196      -2.0935      2.00000
    197      -2.0901      2.00000
    198      -2.0811      2.00000
    199      -2.0745      2.00000
    200      -2.0726      2.00000
    201      -2.0446      2.00000
    202      -2.0117      2.00000
    203      -2.0070      2.00000
    204      -1.9967      2.00000
    205      -1.9828      2.00000
    206      -1.9821      2.00000
    207      -1.9806      2.00000
    208      -1.9725      2.00000
    209      -1.9101      2.00000
    210      -1.9072      2.00000
    211      -1.8002      2.00000
    212      -1.7859      2.00000
    213      -1.7757      2.00000
    214      -1.7694      2.00000
    215      -1.7683      2.00000
    216      -1.7640      2.00000
    217      -1.6904      2.00000
    218      -1.6402      2.00000
    219      -1.6174      2.00000
    220      -1.5985      2.00000
    221      -1.5887      2.00000
    222      -1.5229      2.00000
    223      -1.5130      2.00000
    224      -1.4833      2.00000
    225      -1.4667      2.00000
    226      -1.4449      2.00000
    227      -1.4428      2.00000
    228      -1.4398      2.00000
    229      -1.4376      2.00000
    230      -1.3001      2.00000
    231      -1.2913      2.00000
    232      -1.2880      2.00000
    233      -1.2828      2.00000
    234      -1.1933      2.00000
    235      -1.1875      2.00000
    236      -1.1213      2.00000
    237      -1.0409      2.00000
    238      -1.0322      2.00000
    239      -1.0162      2.00000
    240      -1.0061      2.00000
    241      -0.9743      2.00000
    242      -0.9670      2.00000
    243      -0.8757      2.00000
    244      -0.8637      2.00000
    245      -0.8547      2.00000
    246      -0.8475      2.00000
    247      -0.8373      2.00000
    248      -0.8231      2.00000
    249      -0.7939      2.00000
    250      -0.7877      2.00000
    251      -0.7738      2.00000
    252      -0.7650      2.00000
    253      -0.4346      2.00000
    254      -0.4332      2.00000
    255      -0.4324      2.00000
    256      -0.4303      2.00000
    257      -0.4301      2.00000
    258      -0.3981      2.00000
    259      -0.3613      2.00000
    260      -0.3556      2.00000
    261      -0.3527      2.00000
    262      -0.3508      2.00000
    263      -0.3384      2.00000
    264      -0.3351      2.00000
    265      -0.3266      2.00000
    266      -0.3250      2.00000
    267      -0.1957      2.00000
    268      -0.1862      2.00000
    269      -0.0846      2.00000
    270      -0.0724      2.00000
    271      -0.0664      2.00000
    272      -0.0484      2.00000
    273       0.0303      2.00000
    274       0.0546      2.00000
    275       0.0761      2.00000
    276       0.0918      2.00000
    277       0.1090      2.00000
    278       0.1252      2.00000
    279       0.2131      2.00000
    280       0.2168      2.00000
    281       0.2268      2.00000
    282       0.2409      2.00000
    283       0.2870      2.00000
    284       0.3039      2.00000
    285       0.3202      2.00000
    286       0.3225      2.00000
    287       0.6777      2.00000
    288       0.6886      2.00000
    289       0.6963      2.00000
    290       0.7048      2.00000
    291       0.7533      2.00000
    292       0.7563      2.00000
    293       0.7598      2.00000
    294       0.7604      2.00000
    295       0.7848      2.00000
    296       0.7932      2.00000
    297       1.2993      2.00217
    298       1.6470      1.96739
    299       2.6617     -0.00000
    300       2.6740     -0.00000
    301       2.9265     -0.00000
    302       2.9307     -0.00000
    303       3.2383     -0.00000
    304       3.2628     -0.00000
    305       3.4185     -0.00000
    306       3.4273     -0.00000
    307       3.4709     -0.00000
    308       3.4750     -0.00000
    309       3.4803     -0.00000
    310       3.4811     -0.00000
    311       3.5984     -0.00000
    312       3.5999     -0.00000
    313       3.6016     -0.00000
    314       3.6047     -0.00000
    315       3.8107     -0.00000
    316       3.8156     -0.00000
    317       3.8195     -0.00000
    318       3.8212     -0.00000
    319       3.8258     -0.00000
    320       3.8287     -0.00000
    321       3.8454     -0.00000
    322       3.8490     -0.00000
    323       3.8578     -0.00000
    324       3.8614     -0.00000
    325       4.0121     -0.00000
    326       4.0263     -0.00000
    327       4.0430     -0.00000
    328       4.0496     -0.00000
    329       4.2918     -0.00000
    330       4.2955     -0.00000
    331       4.3014     -0.00000
    332       4.3091     -0.00000
    333       4.3824     -0.00000
    334       4.3849     -0.00000
    335       4.3864     -0.00000
    336       4.3907     -0.00000
    337       4.4520     -0.00000
    338       4.4747     -0.00000
    339       4.6216     -0.00000
    340       4.6327     -0.00000
    341       4.6401     -0.00000
    342       4.6502     -0.00000
    343       4.6519     -0.00000
    344       4.6543     -0.00000
    345       4.6635     -0.00000
    346       4.6658     -0.00000
    347       4.6718     -0.00000
    348       4.6758     -0.00000
    349       4.8304     -0.00000
    350       4.8412     -0.00000
    351       4.8833     -0.00000
    352       4.9037     -0.00000
    353       4.9161     -0.00000
    354       4.9265     -0.00000
    355       5.0160     -0.00000
    356       5.0244     -0.00000
    357       5.0262     -0.00000
    358       5.0333     -0.00000
    359       5.1746     -0.00000
    360       5.1817     -0.00000
    361       5.1836     -0.00000
    362       5.1860     -0.00000
    363       5.1886     -0.00000
    364       5.1892     -0.00000
    365       5.1930     -0.00000
    366       5.1975     -0.00000
    367       5.2183     -0.00000
    368       5.2354     -0.00000
    369       5.3068     -0.00000
    370       5.3100     -0.00000
    371       5.3188     -0.00000
    372       5.3207     -0.00000
    373       5.4552     -0.00000
    374       5.4697     -0.00000
    375       5.4741     -0.00000
    376       5.4812     -0.00000
    377       5.4837     -0.00000
    378       5.4906     -0.00000
    379       5.4946     -0.00000
    380       5.4991     -0.00000
    381       5.5238     -0.00000
    382       5.5286     -0.00000
    383       5.7068     -0.00000
    384       5.8403     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.913  26.390  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.390  36.827  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000  -0.000   4.253   0.000  -0.000   7.928   0.000  -0.000
  0.000   0.000   0.000   4.253  -0.000   0.000   7.929  -0.000
 -0.000  -0.000  -0.000  -0.000   4.253  -0.000  -0.000   7.928
 -0.000  -0.000   7.928   0.000  -0.000  14.791   0.000  -0.000
  0.000   0.001   0.000   7.929  -0.000   0.000  14.791  -0.000
 -0.000  -0.000  -0.000  -0.000   7.928  -0.000  -0.000  14.790
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.880   0.001  -0.004   0.001   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.001  -0.004  -0.003   2.893   0.001   0.000  -0.648  -0.000
 -0.000   0.001   0.000   0.001   2.936  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22581.41684-32328.63028 23030.63978    66.31934   -46.03813    95.45217
  Hartree 29639.62788-23991.80213 29486.04175    39.51089   -37.02758    68.22783
  E(xc)   -2176.78901 -2177.37306 -2175.73725     0.11937    -0.05936     0.12208
  Local  -59645.68909 48901.43832-59962.61298  -100.96268    81.66580  -161.25686
  n-local  2972.28735  3009.09200  2979.75265     0.64324     0.33571     0.24965
  augment  -399.54379  -391.62120  -390.54354    -0.23402     0.06215    -0.07643
  Kinetic  6751.09356  6722.02683  6744.39489    -5.38662     2.31453    -3.53146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -15.2452570      5.4814961    -25.7136904      0.0095113      1.2531187     -0.8130276
  in kB       -6.7622834      2.4314074    -11.4057285      0.0042189      0.5558413     -0.3606317
  external PRESSURE =      -5.2455348 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.349E-01 0.277E+02 0.154E+01   -.210E-01 -.276E+02 -.163E+01   -.200E-01 -.574E-01 0.109E+00   0.652E-05 0.745E-05 0.190E-04
   0.674E-02 -.159E+02 0.172E+01   0.229E-02 0.159E+02 -.161E+01   -.170E-01 0.454E-01 -.119E+00   0.349E-05 -.895E-06 0.430E-04
   0.162E-01 0.275E+02 0.160E+01   -.827E-02 -.274E+02 -.148E+01   -.182E-01 -.519E-01 -.131E+00   -.274E-05 0.281E-04 0.351E-04
   0.159E-01 -.163E+02 0.789E+00   -.712E-02 0.163E+02 -.907E+00   -.179E-01 0.713E-01 0.122E+00   -.389E-05 0.230E-05 0.795E-05
   0.168E+01 -.131E+03 -.195E+02   -.194E+01 0.130E+03 0.213E+02   0.276E+00 0.712E+00 -.140E+01   0.725E-05 -.216E-03 0.122E-03
   0.362E+01 0.148E+03 0.382E+02   -.382E+01 -.147E+03 -.402E+02   0.181E+00 -.133E+01 0.191E+01   0.285E-04 0.472E-04 0.709E-05
   0.419E+01 -.125E+03 0.453E+02   -.423E+01 0.124E+03 -.471E+02   0.369E-01 0.705E+00 0.123E+01   -.232E-03 -.764E-03 -.471E-03
   0.280E+01 0.148E+03 -.280E+02   -.295E+01 -.147E+03 0.298E+02   0.235E+00 -.927E+00 -.145E+01   -.710E-04 0.505E-03 0.204E-03
   0.114E+01 0.114E+03 0.154E+01   -.108E+01 -.115E+03 -.229E+01   -.543E-01 0.799E+00 0.116E+01   0.366E-04 -.386E-04 -.523E-04
   0.613E+00 -.106E+03 0.810E+01   -.554E+00 0.106E+03 -.730E+01   -.284E-01 -.795E+00 -.109E+01   0.316E-04 0.734E-04 0.173E-04
   0.600E+00 0.112E+03 0.648E+01   -.504E+00 -.112E+03 -.561E+01   -.189E-02 0.702E+00 -.129E+01   -.103E-04 -.296E-04 -.578E-04
   0.334E+00 -.108E+03 0.323E+00   -.253E+00 0.109E+03 -.117E+01   0.543E-02 -.632E+00 0.119E+01   -.198E-04 0.614E-04 0.351E-04
   -.273E+00 -.585E+02 0.304E+01   0.248E+00 0.585E+02 -.310E+01   0.167E-02 -.993E-01 0.150E+00   0.282E-04 0.361E-04 0.120E-04
   -.150E+00 0.712E+02 0.186E+01   0.112E+00 -.712E+02 -.186E+01   0.751E-02 0.646E-01 -.920E-01   0.195E-04 -.354E-04 -.191E-04
   -.191E+00 -.568E+02 0.361E+01   0.177E+00 0.568E+02 -.350E+01   -.857E-02 -.201E+00 -.256E+00   -.187E-04 0.910E-05 0.772E-06
   -.236E+00 0.714E+02 0.406E+00   0.221E+00 -.714E+02 -.522E+00   -.752E-02 0.209E+00 0.249E+00   -.262E-05 -.820E-04 0.951E-06
   -.345E-02 0.273E+02 -.893E+00   0.906E-03 -.273E+02 0.770E+00   -.921E-02 -.374E-01 0.130E+00   0.337E-05 0.590E-04 -.109E-04
   0.347E-01 -.143E+02 0.205E+00   -.200E-01 0.143E+02 -.780E-01   -.210E-01 0.481E-01 -.129E+00   0.812E-05 -.376E-04 0.120E-04
   -.284E-01 0.274E+02 -.127E+01   0.255E-01 -.274E+02 0.137E+01   -.800E-02 -.636E-01 -.107E+00   0.227E-05 0.467E-04 -.127E-04
   -.891E-02 -.145E+02 0.930E+00   0.124E-01 0.144E+02 -.105E+01   -.138E-01 0.560E-01 0.121E+00   -.208E-05 -.185E-04 0.114E-04
   0.242E+01 -.118E+03 -.405E+02   -.255E+01 0.117E+03 0.423E+02   0.104E+00 0.593E+00 -.136E+01   0.388E-04 0.198E-03 -.381E-04
   0.312E+01 0.134E+03 0.350E+02   -.330E+01 -.133E+03 -.368E+02   0.165E+00 -.703E+00 0.133E+01   0.284E-04 -.253E-03 -.380E-04
   0.286E+01 -.124E+03 0.222E+02   -.291E+01 0.123E+03 -.239E+02   0.265E-02 0.590E+00 0.134E+01   -.114E-04 0.155E-03 0.403E-04
   0.305E+01 0.136E+03 -.296E+02   -.318E+01 -.135E+03 0.314E+02   0.969E-01 -.779E+00 -.134E+01   -.563E-04 -.897E-04 0.577E-04
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   0.538E+02 -.105E+03 0.284E+02   -.592E+02 0.107E+03 -.324E+02   0.588E+01 -.205E+01 0.431E+01   0.100E-05 0.253E-04 -.294E-04
   0.552E+02 -.111E+03 -.317E+02   -.611E+02 0.113E+03 0.358E+02   0.608E+01 -.218E+01 -.435E+01   -.416E-04 -.625E-04 0.228E-04
   0.536E+02 -.105E+03 0.399E+02   -.588E+02 0.107E+03 -.439E+02   0.579E+01 -.182E+01 0.435E+01   -.165E-04 -.288E-04 0.395E-05
   0.506E+02 -.894E+02 -.383E+02   -.557E+02 0.907E+02 0.429E+02   0.547E+01 -.142E+01 -.501E+01   0.163E-03 0.116E-03 -.104E-03
   0.518E+02 -.945E+02 0.376E+02   -.566E+02 0.959E+02 -.416E+02   0.551E+01 -.164E+01 0.457E+01   0.989E-04 0.162E-03 0.167E-03
   0.531E+02 -.994E+02 -.459E+02   -.585E+02 0.101E+03 0.504E+02   0.574E+01 -.180E+01 -.478E+01   0.225E-04 0.689E-04 -.393E-04
   0.528E+02 -.104E+03 0.295E+02   -.577E+02 0.106E+03 -.333E+02   0.564E+01 -.179E+01 0.435E+01   -.358E-04 0.535E-04 -.496E-04
   0.519E+02 -.108E+03 -.359E+02   -.573E+02 0.109E+03 0.404E+02   0.571E+01 -.193E+01 -.476E+01   0.117E-04 -.676E-04 0.102E-04
   0.825E+01 -.405E+02 0.939E+01   -.867E+01 0.450E+02 -.122E+02   0.568E+00 -.467E+01 0.283E+01   -.781E-05 0.148E-03 -.764E-04
   0.532E+02 -.107E+02 -.540E+02   -.574E+02 0.104E+02 0.567E+02   0.445E+01 0.526E+00 -.289E+01   -.453E-04 0.890E-04 -.182E-03
   -.436E+02 -.141E+02 -.596E+02   0.471E+02 0.147E+02 0.627E+02   -.380E+01 -.701E+00 -.341E+01   0.295E-04 0.116E-03 -.195E-03
   -.401E+02 -.198E+02 -.565E+02   0.434E+02 0.185E+02 0.595E+02   -.367E+01 0.147E+01 -.329E+01   0.467E-04 -.984E-04 -.101E-03
   0.545E+02 -.320E+02 -.532E+02   -.587E+02 0.329E+02 0.561E+02   0.433E+01 -.101E+01 -.298E+01   -.879E-04 -.793E-04 -.120E-03
   0.180E+02 0.366E+00 0.146E+02   -.192E+02 -.481E+01 -.179E+02   0.130E+01 0.444E+01 0.320E+01   -.415E-04 -.676E-04 -.592E-04
   0.101E+01 -.359E+02 -.157E+02   -.573E+00 0.396E+02 0.185E+02   -.353E+00 -.426E+01 -.309E+01   0.154E-04 0.112E-03 0.151E-03
   -.303E+02 -.124E+02 0.674E+02   0.329E+02 0.132E+02 -.714E+02   -.284E+01 -.899E+00 0.426E+01   0.689E-05 0.114E-03 0.348E-03
   0.632E+02 -.962E+01 0.362E+02   -.690E+02 0.941E+01 -.379E+02   0.539E+01 0.338E+00 0.165E+01   0.920E-05 0.807E-04 0.291E-03
   0.647E+02 -.291E+02 0.374E+02   -.703E+02 0.302E+02 -.391E+02   0.528E+01 -.116E+01 0.159E+01   -.154E-04 -.120E-03 0.251E-03
   -.268E+02 -.190E+02 0.697E+02   0.294E+02 0.181E+02 -.737E+02   -.274E+01 0.105E+01 0.436E+01   0.113E-04 -.157E-03 0.272E-03
   0.959E+01 0.318E+01 -.107E+02   -.969E+01 -.715E+01 0.132E+02   0.249E+00 0.446E+01 -.280E+01   -.116E-05 -.589E-04 0.930E-04
   -.374E+02 -.253E+02 0.280E+01   0.388E+02 0.273E+02 -.286E+01   -.182E+01 -.225E+01 0.103E+00   0.752E-04 0.857E-04 0.287E-04
   -.339E+02 -.112E+02 0.521E+01   0.352E+02 0.905E+01 -.541E+01   -.157E+01 0.243E+01 0.252E+00   0.877E-04 -.442E-04 0.622E-05
   -.254E+02 -.954E+02 -.123E+02   0.287E+02 0.952E+02 0.407E+01   -.359E+01 0.562E-01 0.826E+01   -.957E-04 0.438E-04 -.220E-03
   -.427E+02 -.819E+02 0.187E+02   0.501E+02 0.812E+02 -.118E+02   -.758E+01 0.736E+00 -.674E+01   0.184E-03 -.107E-03 0.102E-02
   0.103E+02 -.110E+03 -.125E+03   -.107E+02 0.113E+03 0.128E+03   0.481E+00 -.266E+01 -.204E+01   -.762E-04 0.601E-03 -.322E-03
   0.290E+02 -.457E+02 -.113E+03   -.297E+02 0.428E+02 0.116E+03   0.963E+00 0.292E+01 -.175E+01   -.146E-03 -.445E-03 -.172E-03
   0.279E+02 -.102E+03 0.108E+03   -.286E+02 0.105E+03 -.109E+03   0.132E+01 -.250E+01 0.200E+01   0.142E-03 0.318E-03 0.100E-02
   0.455E+02 -.352E+02 0.118E+03   -.466E+02 0.324E+02 -.120E+03   0.159E+01 0.218E+01 0.225E+01   0.877E-04 -.400E-03 0.817E-03
 -----------------------------------------------------------------------------------------------
   0.577E+03 0.582E+01 -.218E+01   -.149E-12 0.247E-11 -.526E-12   -.577E+03 -.567E+01 0.229E+01   -.202E-02 -.710E-03 0.267E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.005841     -0.003255      0.011413
      0.00000     12.39458      3.05075        -0.007695      0.007824     -0.008058
      1.93346     10.46111      5.78509        -0.010018     -0.008396     -0.010025
      1.93346     12.39458      1.68358        -0.008779      0.010771      0.003216
      0.00192     18.14240      4.42942         0.011967     -0.126697      0.431796
      0.00619      4.70430      3.02548        -0.015957     -0.244038     -0.122715
      1.93633     18.14087      5.78896         0.003966     -0.253043     -0.556005
      1.93820      4.71836      1.68425         0.090058      0.061875      0.350593
     -0.03637      6.59623      4.39801         0.011356      0.241779      0.412749
     -0.03407     16.24590      3.05729         0.031267     -0.176015     -0.286530
      1.89009      6.61142      5.80194         0.093634      0.066083     -0.423930
      1.89456     16.24139      1.66848         0.087116     -0.075974      0.346801
      0.00000     14.32804      4.41792        -0.023415     -0.104179      0.085680
      0.00000      8.52765      3.05075        -0.029757      0.087513     -0.089737
      1.93346     14.32804      5.78509        -0.022221     -0.179424     -0.144348
      1.93346      8.52765      1.68358        -0.022133      0.187092      0.132957
      0.00000     10.46111      9.88659        -0.011461     -0.014185      0.006271
      0.00000     12.39458      8.51942        -0.005920      0.008568     -0.002488
      1.93346     10.46111     11.25376        -0.010568     -0.010742     -0.007910
      1.93346     12.39458      7.15225        -0.010028      0.006373      0.002891
     -0.00319     18.15891      9.89112        -0.030060     -0.301528      0.394318
     -0.01141      4.69700      8.51702        -0.014475      0.207430     -0.482797
      1.93023     18.16036     11.24522        -0.048268     -0.275791     -0.427492
      1.92035      4.69739      7.15629        -0.031266      0.148734      0.432738
     -0.03483      6.60648      9.87149         0.031508      0.143370      0.399505
     -0.03442     16.23946      8.53571         0.023378     -0.041425     -0.396326
      1.89857      6.60650     11.26912         0.025247      0.109957     -0.400596
      1.90400     16.23130      7.14743         0.040655     -0.013656      0.427606
      0.00000     14.32804      9.88659        -0.032164     -0.181139      0.139228
      0.00000      8.52765      8.51942        -0.024249      0.131772     -0.090443
      1.93346     14.32804     11.25376        -0.021621     -0.141790     -0.137162
      1.93346      8.52765      7.15225        -0.047018      0.160461      0.124485
      0.00000     10.46111     15.35526        -0.008900     -0.013687      0.016352
      0.00000     12.39458     13.98809        -0.012046      0.011971     -0.009225
      1.93346     10.46111      0.31642        -0.009109      0.005086     -0.007624
      1.93346     12.39458     12.62092        -0.007835      0.007038      0.018152
     -0.00785     18.14957     15.35852        -0.023156     -0.237725      0.451184
     -0.01030      4.69415     13.97664        -0.043410      0.188049     -0.389103
      1.92513     18.15298      0.30832        -0.037312     -0.191860     -0.435379
      1.92222      4.69381     12.62681        -0.017759      0.189419      0.432327
     -0.03814      6.60517     15.33490         0.070384      0.124685      0.423419
     -0.03176     16.23913     13.99710         0.036398     -0.040863     -0.387201
      1.90317      6.62528      0.32018         0.002247     -0.010446     -0.441942
      1.90415     16.24450     12.60369         0.000416     -0.066382      0.395077
      0.00000     14.32804     15.35526        -0.022639     -0.174416      0.117787
      0.00000      8.52765     13.98809        -0.038898      0.136433     -0.118364
      1.93346     14.32804      0.31642        -0.043337     -0.139423     -0.152633
      1.93346      8.52765     12.62092        -0.029968      0.100440      0.127855
      3.86693     10.46111      4.41792        -0.011661      0.003848     -0.003428
      3.86693     12.39458      3.05075        -0.010470      0.003849      0.003435
      5.80039     10.46111      5.78509        -0.011073     -0.010633     -0.024078
      5.80039     12.39458      1.68358        -0.010332      0.009499      0.015645
      3.86250     18.14675      4.41189        -0.023560     -0.352104      0.466790
      3.87329      4.69941      3.05391        -0.156422      0.257812     -0.383741
      5.80183     18.15795      5.76697        -0.200219     -0.290644     -0.538041
      5.80256      4.67816      1.70154        -0.160430      0.156982      0.258463
      3.83544      6.61721      4.41436         0.003354      0.011881      0.378202
      3.83510     16.22685      3.05316        -0.008324      0.078022     -0.351202
      5.77564      6.60708      5.80698        -0.067060      0.029393     -0.415360
      5.77380     16.24048      1.66766        -0.059715     -0.033387      0.355970
      3.86693     14.32804      4.41792        -0.022960     -0.183105      0.135002
      3.86693      8.52765      3.05075        -0.016534      0.133099     -0.105313
      5.80039     14.32804      5.78509        -0.014811     -0.161085     -0.166402
      5.80039      8.52765      1.68358        -0.014692      0.103740      0.119182
      3.86693     10.46111      9.88659        -0.008896     -0.009792      0.008981
      3.86693     12.39458      8.51942        -0.011408      0.010419     -0.010920
      5.80039     10.46111     11.25376        -0.007782     -0.015192     -0.013185
      5.80039     12.39458      7.15225        -0.009779      0.012924      0.021582
      3.86167     18.17099      9.89121        -0.048384     -0.452297      0.414305
      3.85143      4.68835      8.52121        -0.034129      0.277016     -0.515618
      5.79609     18.16873     11.23812        -0.074799     -0.297867     -0.417223
      5.78912      4.68904      7.16711        -0.092952      0.188140      0.434406
      3.83246      6.60417      9.87128         0.008146      0.118400      0.414435
      3.84447     16.24128      8.53773        -0.015141      0.029234     -0.411715
      5.76793      6.60631     11.26863        -0.014261      0.092219     -0.396800
      5.77224     16.24601      7.12810         0.016420     -0.022170      0.489386
      3.86693     14.32804      9.88659        -0.001298     -0.170982      0.150556
      3.86693      8.52765      8.51942        -0.025747      0.083459     -0.105218
      5.80039     14.32804     11.25376        -0.020610     -0.143941     -0.130332
      5.80039      8.52765      7.15225         0.004248      0.148747      0.138008
      3.86693     10.46111     15.35526        -0.011396     -0.012372      0.019652
      3.86693     12.39458     13.98809        -0.008541      0.009483     -0.009846
      5.80039     10.46111      0.31642        -0.010264     -0.007215     -0.028972
      5.80039     12.39458     12.62092        -0.008274      0.012350      0.024473
      3.86092     18.15698     15.35944        -0.048583     -0.317403      0.481961
      3.85850      4.68970     13.97961        -0.065649      0.246529     -0.422267
      5.79513     18.15387      0.30759        -0.077066     -0.216916     -0.453023
      5.78965      4.69334     12.62748        -0.054375      0.177275      0.412298
      3.84215      6.60590     15.33419        -0.005144      0.087211      0.460434
      3.83640     16.24158     13.99993         0.031727     -0.017149     -0.400710
      5.77423      6.59911      0.33956        -0.040595      0.057843     -0.421759
      5.77149     16.24977     12.59909        -0.013072     -0.059086      0.396883
      3.86693     14.32804     15.35526        -0.017260     -0.146334      0.132207
      3.86693      8.52765     13.98809         0.001593      0.135900     -0.129588
      5.80039     14.32804      0.31642        -0.002998     -0.155006     -0.163722
      5.80039      8.52765     12.62092        -0.023388      0.122519      0.116548
      7.32958     24.95018      8.64460         0.581990      0.048629     -0.671564
      0.11132      3.26468      3.89829         0.424780     -0.073734      0.120851
      2.03310      3.28291      0.82543        -0.199429     -0.509701     -0.679669
      0.09676      3.28231      9.39223        -0.246582     -0.707177      0.804036
      2.01839      3.28318      6.27457        -0.202830     -0.605376     -0.745904
      0.08589      3.27579     14.84764        -0.499634     -0.729922      0.949001
      2.01366      3.26620     11.76888        -0.237121     -0.625775     -0.866661
      3.93459      3.26950      3.91296        -0.526844     -0.645357      1.046331
      5.84354      3.23088      0.86424        -0.107535     -0.396653     -0.758521
      3.94138      3.26478      9.38225        -0.562735     -0.756650      1.127951
      5.86953      3.25383      6.32885        -0.296092     -0.609688     -0.918805
      3.95269      3.26759     14.84554        -0.689464     -0.752049      1.200895
      5.87319      3.25994     11.78022        -0.268884     -0.621459     -0.906825
      0.09984     19.56668      3.56394        -0.099499      0.624268     -0.633322
      2.04561     19.56964      6.64023        -0.064502      0.613104      0.757341
      0.10426     19.56106      8.99785        -0.275182      0.754077     -0.777070
      2.02488     19.58098     12.11110        -0.152226      0.653071      0.803291
      0.08200     19.57296     14.49502        -0.468499      0.716590     -0.991990
      2.01157     19.57876      1.17132        -0.215172      0.601691      0.796107
      3.93930     19.57361      3.55140        -0.532662      0.663556     -1.051761
      5.83741     19.60938      6.57810        -0.344184      0.634249      1.143757
      3.94238     19.59064      9.02708        -0.556452      0.757352     -1.266844
      5.86913     19.59901     12.08739        -0.238191      0.675448      0.975099
      3.94540     19.58119     14.49834        -0.652755      0.751094     -1.214668
      5.88148     19.58898      1.14597        -0.294358      0.645126      0.925065
      7.04254      2.93421      4.32987        -0.328446     -0.006929      0.197652
      1.23358      2.99868      0.31970         0.268461      0.230962      0.124245
      7.03670      2.99917      9.91013         0.322467      0.237700     -0.165416
      1.22781      3.01163      5.74568         0.244214      0.245362      0.144619
      7.02596      3.00807     15.38760         0.550813      0.294650     -0.357154
      1.24393      3.02642     11.19151         0.288294      0.233185      0.221689
      3.14357      3.05132      4.48856         0.645618      0.285465     -0.395729
      5.09141      3.04740      0.24767         0.215232      0.141096      0.184375
      3.16158      3.02688      9.96549         0.645685      0.321652     -0.455824
      5.13207      3.04501      5.69639         0.316626      0.217425      0.318827
      3.16500      3.03430     15.42748         0.749925      0.347902     -0.524503
      5.11360      3.03105     11.18365         0.319657      0.231482      0.271671
      7.02780     19.87719      3.09240         0.209252     -0.200432      0.074399
      1.27011     19.83754      7.18519         0.093963     -0.161177     -0.060409
      7.03599     19.86712      8.50791         0.356644     -0.245244      0.173067
      1.24505     19.83861     12.65964         0.205292     -0.196705     -0.130336
      7.02737     19.81801     13.93647         0.539457     -0.261461      0.345849
      1.22517     19.83239      1.71609         0.268204     -0.223358     -0.171669
      3.14915     19.79274      2.97764         0.611983     -0.248280      0.371252
      5.10366     19.77060      7.23389         0.411670     -0.145547     -0.404156
      3.17492     19.78894      8.40938         0.648048     -0.251282      0.495437
      5.11430     19.80648     12.69814         0.304954     -0.187799     -0.267492
      3.15914     19.80036     13.91120         0.732780     -0.297250      0.498309
      5.13008     19.81348      1.75505         0.314983     -0.223565     -0.292440
      6.39470     27.05297     10.49001         0.142022     -0.219021     -0.003139
      5.57017     26.00441     11.67920         0.168496      0.173918     -0.182080
      7.33241     26.27122     11.82167        -0.303818     -0.068632     -0.366189
      7.12965     23.41291     11.71659        -0.304819      0.121933     -0.353308
      5.42571     23.94853     11.61319         0.111542     -0.193166     -0.167374
      6.08213     22.87521     10.35268         0.121707      0.000472     -0.137617
      6.13153     27.18964      7.12464         0.084840     -0.516478     -0.357571
      6.65861     26.48311      5.53641        -0.186340     -0.070586      0.345706
      5.00242     26.22025      6.13818        -0.365111      0.127831     -0.078470
      4.86192     24.15782      6.07520        -0.363035     -0.083586     -0.088246
      6.46843     23.70793      5.45336        -0.123930      0.061848      0.269701
      5.84475     22.98550      6.99182         0.156720      0.488596     -0.304220
      0.51772     26.15921      8.59986        -0.391562     -0.246998      0.041937
      0.37676     23.65402      8.51729        -0.355305      0.230042      0.051167
      6.68533     24.93745     10.25416        -0.306995     -0.133142      0.064595
      6.43083     25.05525      7.13102        -0.167348     -0.005049      0.211784
      6.50032     26.12332     11.07854         0.081645      0.228241      0.389088
      6.32475     23.72925     10.99676         0.196612      0.073383      0.417922
      6.04540     26.29413      6.45653         0.694577      0.589141      0.437837
      5.88488     23.92346      6.38218         0.540639     -0.641071      0.459382
 -----------------------------------------------------------------------------------
    total drift:                               -0.047689      0.152049      0.114546


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -900.2280501600 eV

  energy  without entropy=     -900.2532809306  energy(sigma->0) =     -900.23646042
 
 d Force = 0.2668964E+00[-0.610E-01, 0.595E+00]  d Energy = 0.2893285E+00-0.224E-01
 d Force = 0.1485902E+03[ 0.155E+03, 0.142E+03]  d Ewald  = 0.1487526E+03-0.162E+00


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1298786E+00  (-0.8536600E+01)
 number of electron     596.0000100 magnetization 
 augmentation part       -4.7565501 magnetization 

  free energy =  -0.900357920288E+03  energy without entropy=  -0.900383226612E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3108974E+00  (-0.3402973E+00)
 number of electron     596.0000099 magnetization 
 augmentation part       -4.7199959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8806
  0.8806

  free energy =  -0.900668817669E+03  energy without entropy=  -0.900694243407E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1137763E-01  (-0.5197634E-02)
 number of electron     596.0000099 magnetization 
 augmentation part       -4.7211075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5661
  1.0428  2.0894

  free energy =  -0.900657440041E+03  energy without entropy=  -0.900683029519E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2589577E-04  (-0.8122873E-02)
 number of electron     596.0000099 magnetization 
 augmentation part       -4.7492961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2757
  2.0168  1.0675  0.7427

  free energy =  -0.900657465937E+03  energy without entropy=  -0.900683102382E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1971999E-02  (-0.2877011E-02)
 number of electron     596.0000099 magnetization 
 augmentation part       -4.7721189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2022
  2.1922  0.9494  0.8336  0.8336

  free energy =  -0.900659437936E+03  energy without entropy=  -0.900685071277E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2107714E-03  (-0.3812569E-03)
 number of electron     596.0000099 magnetization 
 augmentation part       -4.7601836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2406
  2.2788  0.9348  0.9348  1.0272  1.0272

  free energy =  -0.900659227164E+03  energy without entropy=  -0.900684840629E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2695925E-03  (-0.3824046E-04)
 number of electron     596.0000099 magnetization 
 augmentation part       -4.7574587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3218
  2.4682  1.3372  1.3372  0.8680  0.9602  0.9602

  free energy =  -0.900659496757E+03  energy without entropy=  -0.900685109467E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.4013481E-03  (-0.5663056E-04)
 number of electron     596.0000099 magnetization 
 augmentation part       -4.7535524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3262
  2.5877  1.8097  1.0255  1.0255  1.0610  0.8871  0.8871

  free energy =  -0.900659898105E+03  energy without entropy=  -0.900685512419E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.2533904E-03  (-0.1543458E-04)
 number of electron     596.0000099 magnetization 
 augmentation part       -4.7521124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2802
  2.5946  1.8430  1.1088  1.1088  1.1026  0.9130  0.7853  0.7853

  free energy =  -0.900660151495E+03  energy without entropy=  -0.900685765328E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1181520E-03  (-0.2700610E-05)
 number of electron     596.0000099 magnetization 
 augmentation part       -4.7528760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3167
  2.6581  1.6921  1.2431  1.2431  1.2470  1.0046  0.8751  0.9437  0.9437

  free energy =  -0.900660269647E+03  energy without entropy=  -0.900685883891E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1735525E-03  (-0.7880758E-05)
 number of electron     596.0000099 magnetization 
 augmentation part       -4.7542095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3451
  2.7959  2.1263  1.3734  1.3734  0.9823  0.9823  1.0879  0.8631  0.9331  0.9331

  free energy =  -0.900660443200E+03  energy without entropy=  -0.900686058849E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.1019548E-03  (-0.2245652E-05)
 number of electron     596.0000099 magnetization 
 augmentation part       -4.7544173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3885
  3.1522  2.4737  1.3645  1.3645  1.1009  1.1009  0.9927  0.9927  0.8571  0.9370
  0.9370

  free energy =  -0.900660545155E+03  energy without entropy=  -0.900686159963E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.6174327E-04  (-0.7826614E-06)
 number of electron     596.0000099 magnetization 
 augmentation part       -4.7544353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4715
  3.8385  2.4960  1.7581  1.3094  1.3094  0.9894  0.9894  1.1502  0.9906  0.9906
  0.9183  0.9183

  free energy =  -0.900660606898E+03  energy without entropy=  -0.900686222030E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.4764118E-04  (-0.1846708E-05)
 number of electron     596.0000099 magnetization 
 augmentation part       -4.7546749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4371
  4.0025  2.4818  1.0907  1.0907  0.9932  0.9932  1.5480  1.3265  1.3265  1.1883
  0.9237  0.9237  0.7936

  free energy =  -0.900660654539E+03  energy without entropy=  -0.900686269586E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.9886491E-05  (-0.4576096E-06)
 number of electron     596.0000099 magnetization 
 augmentation part       -4.7546749 magnetization 

  free energy =  -0.900660664426E+03  energy without entropy=  -0.900686278971E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.5301       2 -87.5310       3 -87.5259       4 -87.5292       5 -87.7572
       6 -87.7777       7 -87.7498       8 -87.7422       9 -87.4489      10 -87.4435
      11 -87.4315      12 -87.4332      13 -87.5300      14 -87.5283      15 -87.5278
      16 -87.5213      17 -87.5235      18 -87.5277      19 -87.5299      20 -87.5277
      21 -87.7868      22 -87.7419      23 -87.7711      24 -87.7397      25 -87.4305
      26 -87.4388      27 -87.4334      28 -87.4333      29 -87.5189      30 -87.5168
      31 -87.5274      32 -87.5210      33 -87.5261      34 -87.5248      35 -87.5253
      36 -87.5312      37 -87.7410      38 -87.7453      39 -87.7439      40 -87.7458
      41 -87.4295      42 -87.4388      43 -87.4221      44 -87.4419      45 -87.5216
      46 -87.5182      47 -87.5245      48 -87.5258      49 -87.5248      50 -87.5264
      51 -87.5326      52 -87.5340      53 -87.7217      54 -87.7367      55 -87.7400
      56 -87.7684      57 -87.4255      58 -87.4244      59 -87.4401      60 -87.4413
      61 -87.5233      62 -87.5218      63 -87.5357      64 -87.5312      65 -87.5318
      66 -87.5312      67 -87.5267      68 -87.5357      69 -87.7677      70 -87.7337
      71 -87.7810      72 -87.7251      73 -87.4308      74 -87.4466      75 -87.4392
      76 -87.4572      77 -87.5247      78 -87.5322      79 -87.5244      80 -87.5250
      81 -87.5284      82 -87.5305      83 -87.5322      84 -87.5293      85 -87.7414
      86 -87.7466      87 -87.7321      88 -87.7422      89 -87.4340      90 -87.4429
      91 -87.4570      92 -87.4587      93 -87.5336      94 -87.5211      95 -87.5281
      96 -87.5198      97 -86.7747      98 -74.7823      99 -74.7675     100 -74.7875
     101 -74.7419     102 -74.7524     103 -74.7341     104 -74.7217     105 -74.7241
     106 -74.7404     107 -74.6579     108 -74.7443     109 -74.7181     110 -74.7821
     111 -74.7901     112 -74.8301     113 -74.7886     114 -74.7517     115 -74.7309
     116 -74.7186     117 -74.7159     118 -74.7800     119 -74.7715     120 -74.7430
     121 -74.6812     122 -38.8246     123 -38.4862     124 -38.6059     125 -38.5025
     126 -38.5907     127 -38.5120     128 -38.4167     129 -38.4652     130 -38.5084
     131 -38.4390     132 -38.4758     133 -38.5181     134 -38.6883     135 -38.5988
     136 -38.7222     137 -38.5946     138 -38.5799     139 -38.5270     140 -38.4658
     141 -38.5022     142 -38.4854     143 -38.5495     144 -38.4988     145 -38.4908
     146 -35.3830     147 -35.2105     148 -35.0058     149 -35.0326     150 -35.2455
     151 -35.4004     152 -35.1498     153 -34.9034     154 -35.3242     155 -35.3113
     156 -34.9362     157 -35.1467     158 -33.6685     159 -33.6888     160 -66.5083
     161 -66.4703     162 -52.5438     163 -52.5258     164 -52.4909     165 -52.4780
 
 
 
 E-fermi :   1.8004     XC(G=0):  -6.8168     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.2413      2.00000
      2     -19.2022      2.00000
      3     -19.1880      2.00000
      4     -19.1586      2.00000
      5     -19.1573      2.00000
      6     -19.1377      2.00000
      7     -19.0195      2.00000
      8     -18.9980      2.00000
      9     -18.9764      2.00000
     10     -18.9713      2.00000
     11     -18.9688      2.00000
     12     -18.9658      2.00000
     13     -18.9516      2.00000
     14     -18.9470      2.00000
     15     -18.9372      2.00000
     16     -18.9273      2.00000
     17     -18.9207      2.00000
     18     -18.9027      2.00000
     19     -18.8429      2.00000
     20     -18.8275      2.00000
     21     -18.8119      2.00000
     22     -18.7971      2.00000
     23     -18.7644      2.00000
     24     -18.7427      2.00000
     25     -15.7481      2.00000
     26     -15.5550      2.00000
     27     -10.7595      2.00000
     28     -10.6508      2.00000
     29     -10.1428      2.00000
     30      -9.8328      2.00000
     31      -9.6762      2.00000
     32      -9.6740      2.00000
     33      -9.3964      2.00000
     34      -9.3885      2.00000
     35      -9.3642      2.00000
     36      -9.2220      2.00000
     37      -8.9959      2.00000
     38      -8.9812      2.00000
     39      -8.8322      2.00000
     40      -8.5875      2.00000
     41      -8.5815      2.00000
     42      -8.5734      2.00000
     43      -8.2954      2.00000
     44      -8.2913      2.00000
     45      -8.2496      2.00000
     46      -8.2333      2.00000
     47      -8.2269      2.00000
     48      -8.1936      2.00000
     49      -8.1925      2.00000
     50      -8.0665      2.00000
     51      -8.0588      2.00000
     52      -8.0540      2.00000
     53      -8.0512      2.00000
     54      -8.0361      2.00000
     55      -8.0268      2.00000
     56      -8.0093      2.00000
     57      -8.0070      2.00000
     58      -7.9802      2.00000
     59      -7.9710      2.00000
     60      -7.9646      2.00000
     61      -7.9577      2.00000
     62      -7.9280      2.00000
     63      -7.9244      2.00000
     64      -7.7682      2.00000
     65      -7.7556      2.00000
     66      -7.7206      2.00000
     67      -7.7159      2.00000
     68      -7.7089      2.00000
     69      -7.7067      2.00000
     70      -7.5630      2.00000
     71      -7.3616      2.00000
     72      -7.3540      2.00000
     73      -7.2936      2.00000
     74      -7.2901      2.00000
     75      -7.2885      2.00000
     76      -7.2826      2.00000
     77      -7.1478      2.00000
     78      -7.1151      2.00000
     79      -7.0950      2.00000
     80      -7.0899      2.00000
     81      -6.9875      2.00000
     82      -6.9819      2.00000
     83      -6.8530      2.00000
     84      -6.7555      2.00000
     85      -6.7493      2.00000
     86      -6.6645      2.00000
     87      -6.6617      2.00000
     88      -6.6551      2.00000
     89      -6.6507      2.00000
     90      -6.3314      2.00000
     91      -6.3116      2.00000
     92      -6.0307      2.00000
     93      -6.0016      2.00000
     94      -5.9920      2.00000
     95      -5.9843      2.00000
     96      -5.9808      2.00000
     97      -5.9101      2.00000
     98      -5.9053      2.00000
     99      -5.9019      2.00000
    100      -5.8977      2.00000
    101      -5.8859      2.00000
    102      -5.8806      2.00000
    103      -5.6020      2.00000
    104      -5.3233      2.00000
    105      -5.3078      2.00000
    106      -5.2411      2.00000
    107      -5.2407      2.00000
    108      -5.2358      2.00000
    109      -5.2346      2.00000
    110      -5.2217      2.00000
    111      -5.2044      2.00000
    112      -5.0643      2.00000
    113      -5.0042      2.00000
    114      -5.0041      2.00000
    115      -5.0031      2.00000
    116      -5.0025      2.00000
    117      -4.9237      2.00000
    118      -4.8848      2.00000
    119      -4.8826      2.00000
    120      -4.6297      2.00000
    121      -4.6191      2.00000
    122      -4.6147      2.00000
    123      -4.6027      2.00000
    124      -4.5950      2.00000
    125      -4.5869      2.00000
    126      -4.5734      2.00000
    127      -4.5637      2.00000
    128      -4.5629      2.00000
    129      -4.5575      2.00000
    130      -4.5426      2.00000
    131      -4.5298      2.00000
    132      -4.4663      2.00000
    133      -4.4020      2.00000
    134      -4.2389      2.00000
    135      -4.2117      2.00000
    136      -4.1943      2.00000
    137      -4.1878      2.00000
    138      -4.1806      2.00000
    139      -4.1754      2.00000
    140      -4.1670      2.00000
    141      -3.9527      2.00000
    142      -3.9445      2.00000
    143      -3.8538      2.00000
    144      -3.8348      2.00000
    145      -3.6354      2.00000
    146      -3.6232      2.00000
    147      -3.5856      2.00000
    148      -3.5705      2.00000
    149      -3.4872      2.00000
    150      -3.4823      2.00000
    151      -3.2567      2.00000
    152      -3.2373      2.00000
    153      -3.2276      2.00000
    154      -3.2136      2.00000
    155      -3.1973      2.00000
    156      -3.1849      2.00000
    157      -3.1797      2.00000
    158      -3.1732      2.00000
    159      -3.1668      2.00000
    160      -3.1393      2.00000
    161      -3.1249      2.00000
    162      -3.1135      2.00000
    163      -3.1002      2.00000
    164      -2.8874      2.00000
    165      -2.8774      2.00000
    166      -2.8370      2.00000
    167      -2.7931      2.00000
    168      -2.7831      2.00000
    169      -2.7826      2.00000
    170      -2.7567      2.00000
    171      -2.7490      2.00000
    172      -2.7220      2.00000
    173      -2.7113      2.00000
    174      -2.6822      2.00000
    175      -2.6441      2.00000
    176      -2.6401      2.00000
    177      -2.6303      2.00000
    178      -2.6232      2.00000
    179      -2.6126      2.00000
    180      -2.3870      2.00000
    181      -2.3809      2.00000
    182      -2.3701      2.00000
    183      -2.3581      2.00000
    184      -2.3527      2.00000
    185      -2.3483      2.00000
    186      -2.3380      2.00000
    187      -2.3315      2.00000
    188      -2.3273      2.00000
    189      -2.3167      2.00000
    190      -2.3006      2.00000
    191      -2.2901      2.00000
    192      -2.2545      2.00000
    193      -2.2340      2.00000
    194      -2.2166      2.00000
    195      -2.1871      2.00000
    196      -2.1825      2.00000
    197      -2.1756      2.00000
    198      -2.1039      2.00000
    199      -2.0594      2.00000
    200      -1.9855      2.00000
    201      -1.9852      2.00000
    202      -1.9612      2.00000
    203      -1.9555      2.00000
    204      -1.8749      2.00000
    205      -1.8395      2.00000
    206      -1.8363      2.00000
    207      -1.8310      2.00000
    208      -1.8276      2.00000
    209      -1.7571      2.00000
    210      -1.7506      2.00000
    211      -1.7451      2.00000
    212      -1.7413      2.00000
    213      -1.6851      2.00000
    214      -1.6835      2.00000
    215      -1.6739      2.00000
    216      -1.6025      2.00000
    217      -1.5968      2.00000
    218      -1.5615      2.00000
    219      -1.5367      2.00000
    220      -1.3549      2.00000
    221      -1.3532      2.00000
    222      -1.1854      2.00000
    223      -1.1785      2.00000
    224      -1.1566      2.00000
    225      -1.1549      2.00000
    226      -1.1329      2.00000
    227      -1.1286      2.00000
    228      -1.1071      2.00000
    229      -0.9844      2.00000
    230      -0.9776      2.00000
    231      -0.9715      2.00000
    232      -0.9708      2.00000
    233      -0.9655      2.00000
    234      -0.9649      2.00000
    235      -0.9171      2.00000
    236      -0.9088      2.00000
    237      -0.9006      2.00000
    238      -0.8936      2.00000
    239      -0.8238      2.00000
    240      -0.8155      2.00000
    241      -0.8130      2.00000
    242      -0.8025      2.00000
    243      -0.7782      2.00000
    244      -0.6913      2.00000
    245      -0.6894      2.00000
    246      -0.5937      2.00000
    247      -0.3991      2.00000
    248      -0.3928      2.00000
    249      -0.3498      2.00000
    250      -0.3103      2.00000
    251      -0.3067      2.00000
    252      -0.3049      2.00000
    253      -0.3032      2.00000
    254      -0.3020      2.00000
    255      -0.3013      2.00000
    256      -0.2978      2.00000
    257      -0.2950      2.00000
    258      -0.2714      2.00000
    259      -0.2301      2.00000
    260      -0.2278      2.00000
    261      -0.1448      2.00000
    262      -0.1288      2.00000
    263      -0.1143      2.00000
    264      -0.1055      2.00000
    265       0.0092      2.00000
    266       0.0212      2.00000
    267       0.0705      2.00000
    268       0.0886      2.00000
    269       0.2101      2.00000
    270       0.2184      2.00000
    271       0.2276      2.00000
    272       0.2342      2.00000
    273       0.2357      2.00000
    274       0.2414      2.00000
    275       0.3239      2.00000
    276       0.3276      2.00000
    277       0.3913      2.00000
    278       0.4045      2.00000
    279       0.4617      2.00000
    280       0.4638      2.00000
    281       0.5499      2.00000
    282       0.5551      2.00000
    283       0.6315      2.00000
    284       0.6340      2.00000
    285       0.6876      2.00000
    286       0.6932      2.00000
    287       0.7291      2.00000
    288       0.7817      2.00000
    289       0.8673      2.00000
    290       0.8832      2.00000
    291       0.8997      2.00000
    292       0.9103      2.00000
    293       1.0792      2.00000
    294       1.2002      2.00019
    295       1.3037      2.00249
    296       1.5114      2.06004
    297       1.5937      2.05654
    298       1.6528      1.94485
    299       2.4215     -0.00010
    300       2.5950     -0.00000
    301       2.5968     -0.00000
    302       2.6008     -0.00000
    303       2.6031     -0.00000
    304       2.6639     -0.00000
    305       2.6670     -0.00000
    306       2.6913     -0.00000
    307       2.8105     -0.00000
    308       2.9935     -0.00000
    309       3.0042     -0.00000
    310       3.0996     -0.00000
    311       3.2539     -0.00000
    312       3.2602     -0.00000
    313       3.2893     -0.00000
    314       3.2913     -0.00000
    315       3.3387     -0.00000
    316       3.4121     -0.00000
    317       3.4197     -0.00000
    318       3.4535     -0.00000
    319       3.4565     -0.00000
    320       3.4631     -0.00000
    321       3.4641     -0.00000
    322       3.4744     -0.00000
    323       3.4832     -0.00000
    324       3.5053     -0.00000
    325       3.5122     -0.00000
    326       3.5328     -0.00000
    327       3.5362     -0.00000
    328       3.5827     -0.00000
    329       3.6346     -0.00000
    330       3.6350     -0.00000
    331       3.6358     -0.00000
    332       3.6376     -0.00000
    333       3.7067     -0.00000
    334       3.7222     -0.00000
    335       3.7477     -0.00000
    336       3.7483     -0.00000
    337       3.7557     -0.00000
    338       3.7571     -0.00000
    339       3.7748     -0.00000
    340       3.7813     -0.00000
    341       3.7847     -0.00000
    342       4.0194     -0.00000
    343       4.0271     -0.00000
    344       4.1447     -0.00000
    345       4.2020     -0.00000
    346       4.2088     -0.00000
    347       4.2136     -0.00000
    348       4.2157     -0.00000
    349       4.2346     -0.00000
    350       4.2487     -0.00000
    351       4.2519     -0.00000
    352       4.2803     -0.00000
    353       4.3119     -0.00000
    354       4.3162     -0.00000
    355       4.5029     -0.00000
    356       4.5141     -0.00000
    357       4.5150     -0.00000
    358       4.5168     -0.00000
    359       4.5210     -0.00000
    360       4.5226     -0.00000
    361       4.5960     -0.00000
    362       4.6483     -0.00000
    363       4.6578     -0.00000
    364       4.6770     -0.00000
    365       4.7066     -0.00000
    366       4.7155     -0.00000
    367       4.8878     -0.00000
    368       4.8964     -0.00000
    369       4.9243     -0.00000
    370       4.9315     -0.00000
    371       4.9794     -0.00000
    372       4.9832     -0.00000
    373       5.0695     -0.00000
    374       5.1100     -0.00000
    375       5.1372     -0.00000
    376       5.1389     -0.00000
    377       5.1660     -0.00000
    378       5.1719     -0.00000
    379       5.2168     -0.00000
    380       5.2219     -0.00000
    381       5.2222     -0.00000
    382       5.2338     -0.00000
    383       5.2373     -0.00000
    384       5.2500     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.1862      2.00000
      2     -19.1435      2.00000
      3     -19.1400      2.00000
      4     -19.1320      2.00000
      5     -19.1150      2.00000
      6     -19.1149      2.00000
      7     -19.1045      2.00000
      8     -19.1039      2.00000
      9     -19.0803      2.00000
     10     -19.0698      2.00000
     11     -19.0612      2.00000
     12     -19.0439      2.00000
     13     -18.9110      2.00000
     14     -18.8803      2.00000
     15     -18.8661      2.00000
     16     -18.8568      2.00000
     17     -18.8554      2.00000
     18     -18.8430      2.00000
     19     -18.8383      2.00000
     20     -18.8273      2.00000
     21     -18.8202      2.00000
     22     -18.8096      2.00000
     23     -18.7873      2.00000
     24     -18.7652      2.00000
     25     -15.7481      2.00000
     26     -15.5549      2.00000
     27     -10.7594      2.00000
     28     -10.6507      2.00000
     29      -9.6199      2.00000
     30      -9.6163      2.00000
     31      -9.3337      2.00000
     32      -9.3181      2.00000
     33      -9.2222      2.00000
     34      -9.1848      2.00000
     35      -9.1803      2.00000
     36      -9.1787      2.00000
     37      -9.1769      2.00000
     38      -8.9474      2.00000
     39      -8.9308      2.00000
     40      -8.9215      2.00000
     41      -8.9178      2.00000
     42      -8.9025      2.00000
     43      -8.8802      2.00000
     44      -8.6087      2.00000
     45      -8.5833      2.00000
     46      -8.5812      2.00000
     47      -8.5722      2.00000
     48      -8.5656      2.00000
     49      -8.4104      2.00000
     50      -8.3935      2.00000
     51      -8.2383      2.00000
     52      -8.2223      2.00000
     53      -8.2136      2.00000
     54      -8.2064      2.00000
     55      -7.9215      2.00000
     56      -7.9186      2.00000
     57      -7.9137      2.00000
     58      -7.9107      2.00000
     59      -7.8886      2.00000
     60      -7.8877      2.00000
     61      -7.8684      2.00000
     62      -7.8598      2.00000
     63      -7.8409      2.00000
     64      -7.8302      2.00000
     65      -7.6029      2.00000
     66      -7.5983      2.00000
     67      -7.5944      2.00000
     68      -7.5929      2.00000
     69      -7.5708      2.00000
     70      -7.5611      2.00000
     71      -7.5411      2.00000
     72      -7.5375      2.00000
     73      -7.2502      2.00000
     74      -7.2243      2.00000
     75      -7.2049      2.00000
     76      -7.1800      2.00000
     77      -7.1763      2.00000
     78      -7.1544      2.00000
     79      -7.1521      2.00000
     80      -7.1451      2.00000
     81      -7.1384      2.00000
     82      -7.1304      2.00000
     83      -7.1290      2.00000
     84      -7.1208      2.00000
     85      -7.0884      2.00000
     86      -7.0868      2.00000
     87      -6.4350      2.00000
     88      -6.4334      2.00000
     89      -6.3979      2.00000
     90      -6.3815      2.00000
     91      -6.3108      2.00000
     92      -6.0000      2.00000
     93      -5.9957      2.00000
     94      -5.9320      2.00000
     95      -5.9227      2.00000
     96      -5.9202      2.00000
     97      -5.9068      2.00000
     98      -5.8085      2.00000
     99      -5.8009      2.00000
    100      -5.7965      2.00000
    101      -5.7911      2.00000
    102      -5.7888      2.00000
    103      -5.7799      2.00000
    104      -5.3289      2.00000
    105      -5.3233      2.00000
    106      -5.1481      2.00000
    107      -5.1313      2.00000
    108      -5.0969      2.00000
    109      -5.0756      2.00000
    110      -5.0644      2.00000
    111      -4.8659      2.00000
    112      -4.8624      2.00000
    113      -4.8592      2.00000
    114      -4.8559      2.00000
    115      -4.6456      2.00000
    116      -4.6394      2.00000
    117      -4.6392      2.00000
    118      -4.6325      2.00000
    119      -4.5806      2.00000
    120      -4.5578      2.00000
    121      -4.4665      2.00000
    122      -4.4200      2.00000
    123      -4.4115      2.00000
    124      -4.4043      2.00000
    125      -4.3999      2.00000
    126      -4.3929      2.00000
    127      -4.2397      2.00000
    128      -4.2265      2.00000
    129      -4.2152      2.00000
    130      -4.2114      2.00000
    131      -4.2046      2.00000
    132      -4.1983      2.00000
    133      -4.1229      2.00000
    134      -4.1095      2.00000
    135      -4.1071      2.00000
    136      -4.0985      2.00000
    137      -3.9990      2.00000
    138      -3.9608      2.00000
    139      -3.7784      2.00000
    140      -3.7718      2.00000
    141      -3.7560      2.00000
    142      -3.7365      2.00000
    143      -3.6214      2.00000
    144      -3.4865      2.00000
    145      -3.4658      2.00000
    146      -3.4375      2.00000
    147      -3.4262      2.00000
    148      -3.4146      2.00000
    149      -3.4102      2.00000
    150      -3.1126      2.00000
    151      -3.1051      2.00000
    152      -3.0922      2.00000
    153      -3.0805      2.00000
    154      -3.0380      2.00000
    155      -3.0275      2.00000
    156      -3.0072      2.00000
    157      -2.9965      2.00000
    158      -2.9587      2.00000
    159      -2.9556      2.00000
    160      -2.9361      2.00000
    161      -2.9299      2.00000
    162      -2.9133      2.00000
    163      -2.9060      2.00000
    164      -2.8936      2.00000
    165      -2.8892      2.00000
    166      -2.8358      2.00000
    167      -2.8188      2.00000
    168      -2.8118      2.00000
    169      -2.8080      2.00000
    170      -2.7961      2.00000
    171      -2.7889      2.00000
    172      -2.7870      2.00000
    173      -2.7785      2.00000
    174      -2.7676      2.00000
    175      -2.7572      2.00000
    176      -2.7491      2.00000
    177      -2.7476      2.00000
    178      -2.7420      2.00000
    179      -2.7123      2.00000
    180      -2.7086      2.00000
    181      -2.6884      2.00000
    182      -2.4972      2.00000
    183      -2.4925      2.00000
    184      -2.3749      2.00000
    185      -2.3245      2.00000
    186      -2.2626      2.00000
    187      -2.2510      2.00000
    188      -2.2374      2.00000
    189      -2.2273      2.00000
    190      -2.2202      2.00000
    191      -2.2019      2.00000
    192      -2.1964      2.00000
    193      -2.1951      2.00000
    194      -2.1891      2.00000
    195      -2.1122      2.00000
    196      -2.0985      2.00000
    197      -2.0958      2.00000
    198      -2.0842      2.00000
    199      -2.0759      2.00000
    200      -2.0654      2.00000
    201      -2.0565      2.00000
    202      -2.0282      2.00000
    203      -2.0248      2.00000
    204      -2.0186      2.00000
    205      -2.0075      2.00000
    206      -2.0051      2.00000
    207      -2.0022      2.00000
    208      -1.9920      2.00000
    209      -1.9433      2.00000
    210      -1.9403      2.00000
    211      -1.8176      2.00000
    212      -1.8113      2.00000
    213      -1.8045      2.00000
    214      -1.8005      2.00000
    215      -1.7851      2.00000
    216      -1.7795      2.00000
    217      -1.6775      2.00000
    218      -1.6617      2.00000
    219      -1.6407      2.00000
    220      -1.6179      2.00000
    221      -1.6098      2.00000
    222      -1.5444      2.00000
    223      -1.5358      2.00000
    224      -1.5159      2.00000
    225      -1.4989      2.00000
    226      -1.4757      2.00000
    227      -1.4729      2.00000
    228      -1.4687      2.00000
    229      -1.4663      2.00000
    230      -1.3416      2.00000
    231      -1.3322      2.00000
    232      -1.3276      2.00000
    233      -1.3225      2.00000
    234      -1.2274      2.00000
    235      -1.2210      2.00000
    236      -1.1305      2.00000
    237      -1.0838      2.00000
    238      -1.0772      2.00000
    239      -1.0591      2.00000
    240      -1.0500      2.00000
    241      -1.0076      2.00000
    242      -0.9996      2.00000
    243      -0.9067      2.00000
    244      -0.8966      2.00000
    245      -0.8878      2.00000
    246      -0.8813      2.00000
    247      -0.8747      2.00000
    248      -0.8571      2.00000
    249      -0.8424      2.00000
    250      -0.8324      2.00000
    251      -0.8198      2.00000
    252      -0.8108      2.00000
    253      -0.4885      2.00000
    254      -0.4702      2.00000
    255      -0.4678      2.00000
    256      -0.4659      2.00000
    257      -0.4657      2.00000
    258      -0.4564      2.00000
    259      -0.4003      2.00000
    260      -0.3958      2.00000
    261      -0.3927      2.00000
    262      -0.3901      2.00000
    263      -0.3831      2.00000
    264      -0.3786      2.00000
    265      -0.3703      2.00000
    266      -0.3681      2.00000
    267      -0.2415      2.00000
    268      -0.2295      2.00000
    269      -0.1377      2.00000
    270      -0.1285      2.00000
    271      -0.1201      2.00000
    272      -0.1040      2.00000
    273      -0.0225      2.00000
    274       0.0046      2.00000
    275       0.0262      2.00000
    276       0.0407      2.00000
    277       0.0615      2.00000
    278       0.0783      2.00000
    279       0.1663      2.00000
    280       0.1682      2.00000
    281       0.1813      2.00000
    282       0.1952      2.00000
    283       0.2255      2.00000
    284       0.2383      2.00000
    285       0.2576      2.00000
    286       0.2622      2.00000
    287       0.6167      2.00000
    288       0.6267      2.00000
    289       0.6368      2.00000
    290       0.6454      2.00000
    291       0.7106      2.00000
    292       0.7143      2.00000
    293       0.7162      2.00000
    294       0.7173      2.00000
    295       0.7417      2.00000
    296       0.7510      2.00000
    297       1.3006      2.00233
    298       1.6563      1.93367
    299       2.6139     -0.00000
    300       2.6284     -0.00000
    301       2.8836     -0.00000
    302       2.8883     -0.00000
    303       3.1808     -0.00000
    304       3.2095     -0.00000
    305       3.3811     -0.00000
    306       3.3891     -0.00000
    307       3.4276     -0.00000
    308       3.4316     -0.00000
    309       3.4379     -0.00000
    310       3.4386     -0.00000
    311       3.5594     -0.00000
    312       3.5612     -0.00000
    313       3.5627     -0.00000
    314       3.5666     -0.00000
    315       3.7665     -0.00000
    316       3.7705     -0.00000
    317       3.7737     -0.00000
    318       3.7765     -0.00000
    319       3.7811     -0.00000
    320       3.7831     -0.00000
    321       3.7948     -0.00000
    322       3.7980     -0.00000
    323       3.8089     -0.00000
    324       3.8112     -0.00000
    325       3.9558     -0.00000
    326       3.9688     -0.00000
    327       3.9910     -0.00000
    328       3.9956     -0.00000
    329       4.2474     -0.00000
    330       4.2501     -0.00000
    331       4.2589     -0.00000
    332       4.2658     -0.00000
    333       4.3380     -0.00000
    334       4.3421     -0.00000
    335       4.3485     -0.00000
    336       4.3547     -0.00000
    337       4.3888     -0.00000
    338       4.4145     -0.00000
    339       4.5886     -0.00000
    340       4.5936     -0.00000
    341       4.5981     -0.00000
    342       4.6040     -0.00000
    343       4.6065     -0.00000
    344       4.6083     -0.00000
    345       4.6180     -0.00000
    346       4.6197     -0.00000
    347       4.6274     -0.00000
    348       4.6316     -0.00000
    349       4.7753     -0.00000
    350       4.7888     -0.00000
    351       4.8182     -0.00000
    352       4.8363     -0.00000
    353       4.8528     -0.00000
    354       4.8616     -0.00000
    355       4.9728     -0.00000
    356       4.9811     -0.00000
    357       4.9837     -0.00000
    358       4.9902     -0.00000
    359       5.1257     -0.00000
    360       5.1319     -0.00000
    361       5.1372     -0.00000
    362       5.1395     -0.00000
    363       5.1412     -0.00000
    364       5.1437     -0.00000
    365       5.1470     -0.00000
    366       5.1498     -0.00000
    367       5.1837     -0.00000
    368       5.2018     -0.00000
    369       5.2654     -0.00000
    370       5.2678     -0.00000
    371       5.2764     -0.00000
    372       5.2787     -0.00000
    373       5.4265     -0.00000
    374       5.4406     -0.00000
    375       5.4444     -0.00000
    376       5.4477     -0.00000
    377       5.4516     -0.00000
    378       5.4571     -0.00000
    379       5.4624     -0.00000
    380       5.4668     -0.00000
    381       5.4701     -0.00000
    382       5.4759     -0.00000
    383       5.7395     -0.00000
    384       5.7743     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.917  26.396  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.396  36.836  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000  -0.000   4.254   0.000  -0.000   7.930   0.000  -0.000
  0.000   0.000   0.000   4.254  -0.000   0.000   7.930  -0.000
 -0.000  -0.000  -0.000  -0.000   4.253  -0.000  -0.000   7.929
 -0.000  -0.000   7.930   0.000  -0.000  14.794   0.000  -0.000
  0.000   0.001   0.000   7.930  -0.000   0.000  14.794  -0.000
 -0.000  -0.000  -0.000  -0.000   7.929  -0.000  -0.000  14.793
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.880   0.001  -0.004   0.001   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.001  -0.004  -0.003   2.892   0.001   0.000  -0.648  -0.000
 -0.000   0.001   0.000   0.001   2.937  -0.000  -0.000  -0.654
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.654  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22477.79126-32322.52971 22998.99573    64.36955   -48.80850    95.52208
  Hartree 29515.51367-23874.92492 29351.80121    39.24993   -38.60465    67.88231
  E(xc)   -2176.51162 -2176.89243 -2174.68817     0.11936    -0.09505     0.12573
  Local  -59420.62108 48761.26200-59771.88972   -99.10211    84.70606  -160.93267
  n-local  2973.07319  3001.41525  2978.00022     0.66787     0.78680     0.17414
  augment  -399.26819  -390.58269  -392.03330    -0.23591     0.10978    -0.06983
  Kinetic  6757.73105  6734.91887  6718.11557    -5.44317     3.35179    -3.40589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -9.9407048     -4.9826149    -29.3474382     -0.3744792      1.4462157     -0.7041285
  in kB       -4.4093624     -2.2101205    -13.0175368     -0.1661064      0.6414926     -0.3123277
  external PRESSURE =      -6.5456732 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.365E-01 0.277E+02 0.155E+01   -.231E-01 -.276E+02 -.163E+01   -.186E-01 -.542E-01 0.105E+00   -.125E-04 0.212E-04 0.603E-04
   0.752E-02 -.160E+02 0.172E+01   0.750E-03 0.159E+02 -.162E+01   -.154E-01 0.517E-01 -.114E+00   -.112E-04 -.829E-05 0.467E-04
   0.187E-01 0.275E+02 0.161E+01   -.116E-01 -.274E+02 -.150E+01   -.167E-01 -.529E-01 -.123E+00   0.881E-05 0.299E-04 0.834E-04
   0.216E-01 -.163E+02 0.785E+00   -.136E-01 0.163E+02 -.890E+00   -.163E-01 0.786E-01 0.115E+00   0.763E-05 0.209E-04 0.103E-05
   0.143E+01 -.132E+03 -.202E+02   -.167E+01 0.132E+03 0.220E+02   0.267E+00 0.103E+01 -.159E+01   0.144E-03 0.582E-03 -.417E-03
   0.354E+01 0.148E+03 0.394E+02   -.371E+01 -.147E+03 -.413E+02   0.158E+00 -.139E+01 0.199E+01   0.829E-04 -.170E-03 0.143E-03
   0.389E+01 -.126E+03 0.461E+02   -.389E+01 0.125E+03 -.478E+02   0.226E-01 0.971E+00 0.143E+01   0.161E-03 0.123E-02 0.543E-03
   0.282E+01 0.148E+03 -.290E+02   -.292E+01 -.147E+03 0.307E+02   0.188E+00 -.898E+00 -.151E+01   0.158E-03 -.855E-03 -.678E-03
   0.117E+01 0.113E+03 0.189E+01   -.110E+01 -.114E+03 -.258E+01   -.558E-01 0.838E+00 0.110E+01   -.128E-04 0.953E-04 -.824E-05
   0.638E+00 -.105E+03 0.777E+01   -.575E+00 0.105E+03 -.701E+01   -.234E-01 -.826E+00 -.104E+01   -.923E-05 -.972E-04 -.157E-03
   0.562E+00 0.111E+03 0.618E+01   -.469E+00 -.111E+03 -.537E+01   0.446E-02 0.678E+00 -.123E+01   0.375E-04 0.951E-04 -.928E-04
   0.315E+00 -.107E+03 0.577E+00   -.231E+00 0.108E+03 -.138E+01   0.133E-01 -.624E+00 0.116E+01   0.353E-04 -.750E-04 0.160E-04
   -.258E+00 -.585E+02 0.330E+01   0.232E+00 0.584E+02 -.332E+01   0.254E-02 -.141E-01 0.796E-01   -.273E-04 -.152E-03 -.266E-04
   -.130E+00 0.711E+02 0.164E+01   0.910E-01 -.711E+02 -.168E+01   0.882E-02 -.753E-02 -.279E-01   -.202E-04 0.464E-04 -.740E-05
   -.164E+00 -.567E+02 0.339E+01   0.149E+00 0.567E+02 -.331E+01   -.751E-02 -.132E+00 -.199E+00   0.239E-04 -.223E-03 -.481E-04
   -.208E+00 0.713E+02 0.631E+00   0.194E+00 -.713E+02 -.712E+00   -.726E-02 0.156E+00 0.198E+00   0.195E-04 0.818E-05 -.420E-05
   -.195E-02 0.274E+02 -.904E+00   -.910E-03 -.273E+02 0.794E+00   -.781E-02 -.359E-01 0.124E+00   -.384E-05 0.360E-04 -.346E-04
   0.343E-01 -.144E+02 0.214E+00   -.203E-01 0.143E+02 -.100E+00   -.193E-01 0.544E-01 -.123E+00   -.120E-04 -.147E-03 0.179E-04
   -.277E-01 0.275E+02 -.127E+01   0.236E-01 -.274E+02 0.136E+01   -.600E-02 -.626E-01 -.101E+00   0.584E-05 0.138E-04 -.268E-04
   -.547E-02 -.145E+02 0.938E+00   0.835E-02 0.145E+02 -.104E+01   -.123E-01 0.633E-01 0.115E+00   0.673E-05 -.131E-03 0.150E-04
   0.193E+01 -.120E+03 -.409E+02   -.204E+01 0.119E+03 0.427E+02   0.886E-01 0.969E+00 -.166E+01   0.104E-03 0.664E-03 -.913E-04
   0.268E+01 0.135E+03 0.357E+02   -.284E+01 -.134E+03 -.375E+02   0.158E+00 -.995E+00 0.155E+01   0.125E-03 -.613E-03 0.360E-03
   0.232E+01 -.125E+03 0.227E+02   -.236E+01 0.124E+03 -.244E+02   -.142E-01 0.884E+00 0.155E+01   0.894E-04 0.961E-03 0.416E-03
   0.262E+01 0.137E+03 -.303E+02   -.272E+01 -.136E+03 0.320E+02   0.762E-01 -.995E+00 -.153E+01   0.783E-04 -.686E-03 -.414E-03
   0.560E+00 0.109E+03 -.425E+01   -.515E+00 -.109E+03 0.347E+01   -.168E-01 0.795E+00 0.117E+01   0.833E-05 0.173E-03 0.100E-03
   0.866E+00 -.949E+02 0.294E+01   -.777E+00 0.954E+02 -.217E+01   -.667E-01 -.547E+00 -.118E+01   -.205E-04 -.169E-03 -.543E-04
   0.367E+00 0.110E+03 -.136E+01   -.294E+00 -.111E+03 0.209E+01   -.445E-01 0.714E+00 -.112E+01   0.277E-04 0.131E-03 0.464E-04
   0.569E+00 -.955E+02 0.960E+00   -.505E+00 0.961E+02 -.177E+01   -.174E-01 -.622E+00 0.124E+01   0.518E-04 -.106E-03 -.449E-05
   -.214E+00 -.552E+02 -.185E+01   0.180E+00 0.553E+02 0.179E+01   0.230E-02 -.182E+00 0.185E+00   -.114E-04 -.287E-03 0.128E-04
   -.212E+00 0.684E+02 0.790E-01   0.189E+00 -.684E+02 -.811E-01   -.820E-03 0.657E-01 -.686E-01   -.120E-04 0.222E-03 0.242E-05
   -.237E+00 -.564E+02 -.271E+01   0.214E+00 0.564E+02 0.275E+01   0.236E-02 -.127E+00 -.158E+00   0.184E-04 -.232E-03 0.277E-04
   -.367E+00 0.686E+02 0.107E+01   0.317E+00 -.686E+02 -.111E+01   0.256E-02 0.132E+00 0.149E+00   0.196E-04 0.191E-03 0.228E-04
   0.606E-01 0.278E+02 -.102E+01   -.514E-01 -.277E+02 0.915E+00   -.176E-01 -.547E-01 0.130E+00   -.745E-05 -.295E-04 -.647E-04
   0.891E-02 -.159E+02 -.158E+01   -.115E-01 0.159E+02 0.169E+01   -.889E-02 0.386E-01 -.133E+00   -.447E-05 -.372E-04 -.263E-04
   -.364E-02 0.277E+02 0.606E-01   0.894E-02 -.277E+02 0.477E-01   -.139E-01 -.348E-01 -.122E+00   0.369E-05 -.184E-04 -.608E-05
   -.192E-01 -.154E+02 -.205E+01   0.195E-01 0.154E+02 0.197E+01   -.784E-02 0.714E-01 0.110E+00   0.371E-05 -.852E-04 -.658E-04
   0.157E+01 -.143E+03 -.414E+02   -.170E+01 0.142E+03 0.432E+02   0.101E+00 0.103E+01 -.162E+01   0.441E-04 -.208E-03 -.138E-03
   0.227E+01 0.147E+03 0.256E+02   -.237E+01 -.146E+03 -.274E+02   0.509E-01 -.100E+01 0.166E+01   -.493E-05 0.589E-03 -.129E-03
   0.175E+01 -.146E+03 0.329E+02   -.186E+01 0.145E+03 -.346E+02   0.664E-01 0.999E+00 0.157E+01   0.827E-04 0.230E-03 0.488E-03
   0.200E+01 0.143E+03 -.426E+02   -.211E+01 -.142E+03 0.443E+02   0.983E-01 -.962E+00 -.154E+01   0.336E-04 -.172E-03 -.334E-03
   0.777E+00 0.116E+03 -.494E+01   -.713E+00 -.117E+03 0.418E+01   0.132E-02 0.692E+00 0.118E+01   -.135E-04 0.973E-04 0.521E-04
   0.482E+00 -.104E+03 -.336E+01   -.421E+00 0.104E+03 0.416E+01   -.274E-01 -.673E+00 -.120E+01   -.221E-05 -.136E-03 0.437E-04
   0.738E+00 0.116E+03 0.280E+01   -.659E+00 -.117E+03 -.199E+01   -.739E-01 0.607E+00 -.125E+01   0.342E-04 -.199E-04 -.764E-04
   0.484E+00 -.101E+03 -.903E+01   -.422E+00 0.101E+03 0.829E+01   -.582E-01 -.584E+00 0.114E+01   0.325E-04 -.586E-04 0.130E-03
   -.188E+00 -.605E+02 -.187E+01   0.180E+00 0.605E+02 0.185E+01   -.140E-01 -.996E-01 0.124E+00   -.105E-04 -.531E-04 0.375E-04
   -.179E+00 0.707E+02 -.206E+01   0.150E+00 -.707E+02 0.207E+01   -.896E-02 0.108E+00 -.117E+00   -.319E-05 0.266E-04 -.143E-04
   -.344E+00 -.609E+02 0.233E+00   0.292E+00 0.609E+02 -.159E+00   0.611E-02 -.142E+00 -.208E+00   0.124E-04 -.197E-04 0.106E-05
   -.281E+00 0.700E+02 -.227E+01   0.252E+00 -.699E+02 0.226E+01   0.751E-03 0.566E-01 0.116E+00   0.111E-04 0.861E-04 0.347E-05
   -.329E-01 0.276E+02 0.151E+01   0.348E-01 -.275E+02 -.163E+01   -.130E-01 -.427E-01 0.121E+00   0.119E-04 0.939E-05 0.570E-04
   -.715E-02 -.159E+02 0.176E+01   0.116E-01 0.159E+02 -.163E+01   -.145E-01 0.534E-01 -.128E+00   0.105E-04 0.544E-05 0.525E-04
   -.220E-01 0.275E+02 0.158E+01   0.238E-01 -.275E+02 -.151E+01   -.124E-01 -.493E-01 -.105E+00   -.866E-05 0.225E-04 0.888E-04
   -.209E-01 -.163E+02 0.819E+00   0.246E-01 0.162E+02 -.896E+00   -.135E-01 0.597E-01 0.101E+00   -.728E-05 0.254E-04 -.425E-06
   0.257E+01 -.133E+03 -.187E+02   -.250E+01 0.132E+03 0.205E+02   -.934E-01 0.104E+01 -.164E+01   -.104E-03 -.254E-04 0.141E-04
   0.518E+00 0.147E+03 0.401E+02   -.516E+00 -.146E+03 -.418E+02   -.187E+00 -.971E+00 0.159E+01   -.118E-03 0.372E-03 -.206E-03
   -.932E+00 -.123E+03 0.445E+02   0.747E+00 0.122E+03 -.462E+02   -.427E-01 0.746E+00 0.152E+01   -.113E-03 -.421E-03 -.254E-03
   -.609E+00 0.150E+03 -.277E+02   0.409E+00 -.150E+03 0.295E+02   0.212E-01 -.851E+00 -.174E+01   -.218E-04 0.188E-04 -.262E-03
   0.198E+00 0.113E+03 0.157E+01   -.125E+00 -.113E+03 -.236E+01   -.636E-01 0.622E+00 0.118E+01   0.627E-05 0.979E-04 -.236E-04
   0.482E+00 -.105E+03 0.830E+01   -.436E+00 0.105E+03 -.742E+01   -.529E-01 -.534E+00 -.123E+01   0.790E-05 -.945E-04 -.118E-03
   0.334E+00 0.112E+03 0.612E+01   -.346E+00 -.112E+03 -.542E+01   -.683E-01 0.550E+00 -.112E+01   -.391E-04 0.161E-03 -.613E-04
   0.712E+00 -.108E+03 0.575E+00   -.682E+00 0.108E+03 -.134E+01   -.103E+00 -.562E+00 0.113E+01   -.350E-04 -.126E-03 -.487E-05
   -.193E+00 -.581E+02 0.274E+01   0.176E+00 0.581E+02 -.286E+01   -.399E-02 -.176E+00 0.241E+00   0.264E-04 -.117E-03 -.355E-04
   -.324E+00 0.710E+02 0.216E+01   0.317E+00 -.710E+02 -.210E+01   -.718E-02 0.919E-01 -.153E+00   0.180E-04 0.213E-04 0.256E-05
   -.182E+00 -.566E+02 0.307E+01   0.183E+00 0.566E+02 -.307E+01   -.129E-01 -.117E+00 -.141E+00   -.241E-04 -.175E-03 -.182E-04
   -.107E+00 0.717E+02 0.128E+01   0.113E+00 -.717E+02 -.122E+01   -.177E-01 0.128E-01 0.401E-01   -.182E-04 -.131E-04 -.169E-04
   0.257E-03 0.274E+02 -.867E+00   0.136E-01 -.274E+02 0.794E+00   -.225E-01 -.699E-01 0.891E-01   0.289E-05 0.247E-04 -.335E-04
   -.299E-01 -.144E+02 0.185E+00   0.299E-01 0.143E+02 -.940E-01   -.109E-01 0.605E-01 -.108E+00   0.120E-04 -.135E-03 0.173E-04
   0.306E-01 0.274E+02 -.127E+01   -.124E-01 -.274E+02 0.136E+01   -.255E-01 -.390E-01 -.114E+00   -.513E-05 0.144E-04 -.306E-04
   0.526E-02 -.146E+02 0.964E+00   0.197E-02 0.145E+02 -.103E+01   -.168E-01 0.788E-01 0.940E-01   -.694E-05 -.110E-03 0.415E-05
   0.295E+01 -.121E+03 -.398E+02   -.296E+01 0.120E+03 0.416E+02   -.472E-01 0.901E+00 -.170E+01   -.145E-03 0.764E-04 0.236E-03
   0.259E+01 0.136E+03 0.345E+02   -.256E+01 -.135E+03 -.363E+02   -.671E-01 -.115E+01 0.160E+01   -.127E-03 0.286E-03 -.191E-03
   0.149E+01 -.122E+03 0.218E+02   -.168E+01 0.121E+03 -.235E+02   0.118E+00 0.796E+00 0.158E+01   -.162E-04 0.453E-03 0.211E-03
   0.180E+01 0.135E+03 -.278E+02   -.190E+01 -.134E+03 0.294E+02   -.924E-02 -.691E+00 -.148E+01   -.500E-04 0.253E-03 0.233E-04
   0.366E+00 0.109E+03 -.412E+01   -.337E+00 -.110E+03 0.336E+01   -.262E-01 0.796E+00 0.118E+01   -.139E-04 0.194E-03 0.629E-04
   0.125E+00 -.951E+02 0.251E+01   -.145E+00 0.956E+02 -.178E+01   0.651E-02 -.455E+00 -.117E+01   0.129E-04 -.142E-03 -.389E-04
   0.686E+00 0.110E+03 -.132E+01   -.630E+00 -.111E+03 0.202E+01   -.706E-01 0.685E+00 -.110E+01   -.252E-04 0.171E-03 0.465E-04
   0.414E+00 -.965E+02 0.122E+01   -.345E+00 0.970E+02 -.193E+01   -.547E-01 -.518E+00 0.121E+01   -.523E-04 -.198E-03 -.728E-04
   -.143E+00 -.553E+02 -.182E+01   0.155E+00 0.553E+02 0.179E+01   -.109E-01 -.165E+00 0.169E+00   0.103E-04 -.252E-03 0.476E-05
   -.246E+00 0.686E+02 0.635E-01   0.230E+00 -.686E+02 -.561E-01   -.759E-02 0.299E-01 -.948E-01   0.104E-04 0.182E-03 0.108E-04
   -.141E+00 -.564E+02 -.288E+01   0.125E+00 0.564E+02 0.287E+01   -.260E-02 -.997E-01 -.971E-01   -.184E-04 -.228E-03 0.284E-04
   -.687E-01 0.686E+02 0.122E+01   0.926E-01 -.686E+02 -.122E+01   -.164E-01 0.131E+00 0.126E+00   -.189E-04 0.171E-03 0.116E-05
   -.617E-01 0.278E+02 -.101E+01   0.645E-01 -.277E+02 0.915E+00   -.137E-01 -.592E-01 0.118E+00   0.617E-05 -.364E-04 -.613E-04
   -.137E-01 -.160E+02 -.160E+01   0.243E-01 0.159E+02 0.169E+01   -.188E-01 0.697E-01 -.104E+00   0.321E-05 -.304E-04 -.308E-04
   0.102E-01 0.279E+02 0.223E-01   -.174E-02 -.279E+02 0.445E-01   -.183E-01 -.596E-01 -.103E+00   -.326E-05 -.292E-04 0.261E-05
   0.271E-01 -.155E+02 -.206E+01   -.113E-01 0.154E+02 0.198E+01   -.233E-01 0.630E-01 0.115E+00   -.329E-05 -.788E-04 -.646E-04
   0.212E+01 -.144E+03 -.415E+02   -.214E+01 0.143E+03 0.433E+02   -.441E-01 0.108E+01 -.162E+01   -.101E-03 -.637E-03 0.110E-03
   0.256E+01 0.148E+03 0.261E+02   -.257E+01 -.147E+03 -.279E+02   -.589E-01 -.108E+01 0.168E+01   -.123E-03 0.872E-03 -.243E-03
   0.224E+01 -.144E+03 0.315E+02   -.231E+01 0.144E+03 -.332E+02   -.107E-02 0.839E+00 0.151E+01   -.137E-04 -.405E-03 0.170E-03
   0.193E+01 0.142E+03 -.419E+02   -.204E+01 -.141E+03 0.436E+02   0.559E-01 -.916E+00 -.157E+01   0.498E-04 -.631E-04 -.281E-03
   -.166E+00 0.116E+03 -.487E+01   0.118E+00 -.117E+03 0.410E+01   0.536E-01 0.651E+00 0.125E+01   -.894E-06 0.852E-04 0.605E-04
   0.273E+00 -.104E+03 -.352E+01   -.276E+00 0.105E+03 0.432E+01   0.370E-01 -.651E+00 -.121E+01   -.632E-05 -.125E-03 0.541E-04
   0.590E+00 0.118E+03 0.175E+01   -.490E+00 -.118E+03 -.114E+01   -.150E+00 0.548E+00 -.103E+01   -.260E-04 0.419E-04 -.449E-04
   0.686E+00 -.101E+03 -.899E+01   -.609E+00 0.102E+03 0.831E+01   -.939E-01 -.496E+00 0.109E+01   -.304E-04 -.111E-03 0.127E-03
   -.207E+00 -.606E+02 -.189E+01   0.195E+00 0.606E+02 0.185E+01   -.309E-02 -.863E-01 0.156E+00   0.808E-05 -.278E-04 0.356E-04
   -.209E+00 0.707E+02 -.201E+01   0.225E+00 -.707E+02 0.202E+01   -.117E-01 0.121E+00 -.129E+00   0.992E-06 0.135E-04 -.153E-04
   -.961E-01 -.608E+02 0.235E+00   0.106E+00 0.608E+02 -.193E+00   -.832E-02 -.152E+00 -.190E+00   -.109E-04 -.825E-05 0.131E-04
   -.175E+00 0.700E+02 -.224E+01   0.156E+00 -.699E+02 0.227E+01   -.379E-02 0.451E-01 0.695E-01   -.103E-04 0.899E-04 0.528E-05
   -.101E+03 -.706E+02 0.142E+02   0.105E+03 0.705E+02 -.139E+02   -.331E+01 0.155E+00 -.996E+00   0.335E-03 -.353E-03 0.102E-03
   -.345E+02 0.518E+03 0.311E+02   0.671E+02 -.532E+03 -.358E+02   -.323E+02 0.137E+02 0.486E+01   0.172E-03 0.429E-03 0.217E-05
   -.307E+02 0.538E+03 -.868E+01   0.605E+02 -.555E+03 0.146E+02   -.303E+02 0.167E+02 -.673E+01   0.555E-03 0.117E-02 0.355E-03
   -.355E+02 0.494E+03 0.776E+01   0.657E+02 -.511E+03 -.140E+02   -.303E+02 0.163E+02 0.689E+01   0.370E-03 -.942E-03 -.221E-03
   -.326E+02 0.506E+03 0.839E+00   0.622E+02 -.523E+03 0.565E+01   -.298E+02 0.171E+02 -.712E+01   0.298E-03 -.570E-03 0.268E-03
   -.335E+02 0.533E+03 -.401E+01   0.634E+02 -.550E+03 -.290E+01   -.300E+02 0.172E+02 0.750E+01   -.269E-03 0.133E-02 -.891E-04
   -.330E+02 0.514E+03 -.372E+02   0.615E+02 -.533E+03 0.458E+02   -.286E+02 0.185E+02 -.923E+01   0.118E-03 -.242E-03 -.247E-03
   -.321E+02 0.526E+03 0.358E+02   0.599E+02 -.546E+03 -.438E+02   -.279E+02 0.194E+02 0.867E+01   -.425E-03 0.729E-03 0.304E-03
   -.328E+02 0.547E+03 -.123E+02   0.595E+02 -.568E+03 0.223E+02   -.268E+02 0.210E+02 -.107E+02   0.534E-04 0.144E-02 0.328E-03
   -.296E+02 0.501E+03 0.104E+02   0.580E+02 -.520E+03 -.188E+02   -.285E+02 0.185E+02 0.907E+01   -.533E-03 -.511E-03 0.380E-04
   -.318E+02 0.506E+03 0.312E+01   0.590E+02 -.526E+03 0.708E+01   -.274E+02 0.201E+02 -.109E+02   -.151E-03 -.234E-03 0.182E-03
   -.315E+02 0.536E+03 0.186E+01   0.599E+02 -.555E+03 -.999E+01   -.285E+02 0.187E+02 0.881E+01   -.714E-03 0.153E-02 0.218E-03
   -.309E+02 0.511E+03 -.371E+02   0.590E+02 -.530E+03 0.464E+02   -.282E+02 0.190E+02 -.995E+01   0.181E-03 -.262E-03 -.154E-03
   -.369E+02 -.513E+03 0.221E+02   0.683E+02 0.529E+03 -.170E+02   -.314E+02 -.152E+02 -.550E+01   0.355E-03 -.328E-03 0.777E-03
   -.324E+02 -.485E+03 0.415E+02   0.620E+02 0.503E+03 -.495E+02   -.297E+02 -.176E+02 0.853E+01   0.562E-03 0.168E-02 0.728E-04
   -.409E+02 -.457E+03 -.118E+02   0.721E+02 0.473E+03 0.169E+02   -.312E+02 -.153E+02 -.556E+01   0.367E-03 0.170E-02 0.379E-03
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   0.553E+02 0.110E+03 0.327E+02   -.607E+02 -.112E+03 -.365E+02   0.597E+01 0.210E+01 0.418E+01   0.921E-03 0.593E-03 0.646E-03
   0.548E+02 0.102E+03 -.362E+02   -.607E+02 -.104E+03 0.405E+02   0.610E+01 0.216E+01 -.441E+01   0.404E-03 0.174E-04 -.259E-03
   0.544E+02 0.104E+03 0.376E+02   -.603E+02 -.106E+03 -.419E+02   0.604E+01 0.203E+01 0.446E+01   0.459E-03 0.127E-03 0.337E-03
   0.544E+02 0.108E+03 -.382E+02   -.603E+02 -.110E+03 0.426E+02   0.605E+01 0.203E+01 -.455E+01   -.213E-03 0.264E-03 0.173E-03
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   0.490E+02 0.974E+02 0.456E+02   -.543E+02 -.988E+02 -.506E+02   0.551E+01 0.153E+01 0.517E+01   -.193E-03 -.143E-04 -.838E-04
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   0.517E+02 0.990E+02 0.361E+02   -.573E+02 -.101E+03 -.409E+02   0.577E+01 0.171E+01 0.496E+01   0.255E-03 0.199E-04 0.186E-03
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   0.530E+02 -.102E+03 -.429E+02   -.589E+02 0.104E+03 0.474E+02   0.601E+01 -.194E+01 -.466E+01   0.453E-03 -.573E-04 -.464E-03
   0.534E+02 -.102E+03 0.303E+02   -.593E+02 0.104E+03 -.349E+02   0.601E+01 -.184E+01 0.468E+01   0.873E-04 -.107E-03 -.121E-03
   0.542E+02 -.107E+03 -.329E+02   -.601E+02 0.109E+03 0.375E+02   0.605E+01 -.192E+01 -.462E+01   0.509E-03 -.461E-03 -.240E-03
   0.531E+02 -.102E+03 0.417E+02   -.588E+02 0.103E+03 -.463E+02   0.593E+01 -.160E+01 0.473E+01   -.949E-04 -.238E-03 0.229E-04
   0.493E+02 -.860E+02 -.399E+02   -.546E+02 0.872E+02 0.450E+02   0.547E+01 -.119E+01 -.531E+01   -.435E-03 0.258E-03 0.368E-03
   0.513E+02 -.911E+02 0.395E+02   -.567E+02 0.925E+02 -.443E+02   0.566E+01 -.143E+01 0.497E+01   -.424E-03 0.321E-03 -.368E-03
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   0.638E+02 -.987E+01 0.358E+02   -.699E+02 0.966E+01 -.376E+02   0.549E+01 0.336E+00 0.164E+01   -.283E-04 -.667E-04 0.445E-03
   0.653E+02 -.290E+02 0.371E+02   -.712E+02 0.301E+02 -.388E+02   0.539E+01 -.118E+01 0.157E+01   0.816E-05 -.919E-04 0.482E-03
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   0.925E+01 0.311E+01 -.106E+02   -.931E+01 -.699E+01 0.130E+02   0.217E+00 0.444E+01 -.277E+01   -.341E-04 0.419E-04 0.227E-03
   -.374E+02 -.253E+02 0.279E+01   0.388E+02 0.273E+02 -.286E+01   -.183E+01 -.227E+01 0.951E-01   0.132E-03 -.857E-04 0.512E-04
   -.339E+02 -.113E+02 0.518E+01   0.351E+02 0.909E+01 -.539E+01   -.157E+01 0.245E+01 0.246E+00   0.125E-03 -.478E-04 0.715E-04
   -.265E+02 -.947E+02 -.135E+02   0.300E+02 0.943E+02 0.567E+01   -.381E+01 0.140E+00 0.795E+01   -.934E-04 -.656E-03 -.851E-03
   -.447E+02 -.814E+02 0.184E+02   0.525E+02 0.805E+02 -.113E+02   -.778E+01 0.776E+00 -.658E+01   -.161E-03 -.517E-03 0.117E-02
   0.107E+02 -.109E+03 -.125E+03   -.111E+02 0.112E+03 0.127E+03   0.506E+00 -.285E+01 -.217E+01   -.108E-03 -.212E-03 -.116E-02
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   0.284E+02 -.104E+03 0.108E+03   -.289E+02 0.107E+03 -.109E+03   0.147E+01 -.251E+01 0.195E+01   -.111E-03 -.129E-03 0.131E-02
   0.459E+02 -.337E+02 0.118E+03   -.469E+02 0.306E+02 -.120E+03   0.173E+01 0.218E+01 0.226E+01   -.176E-03 -.412E-03 0.137E-02
 -----------------------------------------------------------------------------------------------
   0.558E+03 0.410E+01 -.169E+01   -.448E-12 0.301E-11 -.995E-13   -.558E+03 -.393E+01 0.180E+01   0.235E-02 0.499E-02 0.200E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.005150     -0.005712      0.018482
      0.00000     12.39458      3.05075        -0.007094      0.010260     -0.015337
      1.93346     10.46111      5.78509        -0.009462     -0.009327     -0.017331
      1.93346     12.39458      1.68358        -0.008208      0.011678      0.009995
      0.00695     18.15355      4.43453         0.027016      0.094310      0.179079
      0.01038      4.69266      3.02188        -0.008190     -0.306707      0.020876
      1.94120     18.15383      5.78319         0.021628     -0.060838     -0.302096
      1.94318      4.70310      1.68932         0.091767      0.043071      0.198140
     -0.03428      6.58715      4.39605         0.013737      0.279435      0.406051
     -0.03203     16.25612      3.06000         0.040100     -0.221544     -0.280768
      1.89216      6.60436      5.80473         0.097576      0.065189     -0.420055
      1.89577     16.24910      1.66521         0.097143     -0.090012      0.355096
      0.00000     14.32804      4.41792        -0.023426     -0.061902      0.059410
      0.00000      8.52765      3.05075        -0.030252      0.047060     -0.066361
      1.93346     14.32804      5.78509        -0.021742     -0.141393     -0.123323
      1.93346      8.52765      1.68358        -0.020942      0.154174      0.115643
      0.00000     10.46111      9.88659        -0.010608     -0.015642      0.013875
      0.00000     12.39458      8.51942        -0.005290      0.010186     -0.010137
      1.93346     10.46111     11.25376        -0.010011     -0.012453     -0.015218
      1.93346     12.39458      7.15225        -0.009354      0.007742      0.010081
      0.00346     18.17006      9.89727        -0.023203     -0.073110      0.094985
     -0.00551      4.68583      8.51072        -0.004555      0.006839     -0.225370
      1.93667     18.17129     11.23943        -0.049755     -0.054615     -0.152153
      1.92646      4.68536      7.16115        -0.031140      0.001160      0.192776
     -0.03249      6.59837      9.86847         0.028465      0.154209      0.400318
     -0.03194     16.24722      8.53921         0.023140     -0.048934     -0.406760
      1.90069      6.59837     11.27193         0.028138      0.129425     -0.399258
      1.90613     16.24003      7.14443         0.046641     -0.026838      0.428973
      0.00000     14.32804      9.88659        -0.031444     -0.152042      0.122359
      0.00000      8.52765      8.51942        -0.023418      0.101810     -0.071392
      1.93346     14.32804     11.25376        -0.020350     -0.109679     -0.118274
      1.93346      8.52765      7.15225        -0.046791      0.130663      0.109784
      0.00000     10.46111     15.35526        -0.008320     -0.014914      0.023766
      0.00000     12.39458     13.98809        -0.011399      0.013479     -0.016632
      1.93346     10.46111      0.31642        -0.008566      0.002985     -0.014519
      1.93346     12.39458     12.62092        -0.007454      0.008371      0.025158
     -0.00149     18.16052     15.36525        -0.030653      0.019713      0.132429
     -0.00427      4.68282     13.97047        -0.051219     -0.022293     -0.096646
      1.93147     18.16365      0.30289        -0.040487      0.047546     -0.157037
      1.92807      4.68268     12.63256        -0.012718     -0.028390      0.162179
     -0.03491      6.59776     15.33214         0.065262      0.120886      0.426729
     -0.02949     16.24738     14.00018         0.034166     -0.051931     -0.391557
      1.90573      6.61702      0.32394         0.004527     -0.014657     -0.436989
      1.90641     16.25259     12.60046         0.004270     -0.084253      0.399137
      0.00000     14.32804     15.35526        -0.021845     -0.143458      0.096632
      0.00000      8.52765     13.98809        -0.037529      0.105184     -0.102610
      1.93346     14.32804      0.31642        -0.045274     -0.109682     -0.135284
      1.93346      8.52765     12.62092        -0.028708      0.068751      0.108886
      3.86693     10.46111      4.41792        -0.011065      0.001747      0.002523
      3.86693     12.39458      3.05075        -0.009925      0.004623     -0.002095
      5.80039     10.46111      5.78509        -0.010589     -0.012041     -0.031845
      5.80039     12.39458      1.68358        -0.009746      0.010788      0.023159
      3.86759     18.15676      4.41778        -0.027663     -0.058234      0.125930
      3.87923      4.68737      3.04799        -0.184820      0.051875     -0.102064
      5.80742     18.16902      5.75974        -0.227657     -0.025438     -0.229791
      5.80851      4.66552      1.70604        -0.178274      0.015928      0.047462
      3.83819      6.61038      4.41148         0.009552      0.006158      0.381452
      3.83753     16.23256      3.05488        -0.006610      0.089440     -0.352367
      5.77871      6.59939      5.81088        -0.079830      0.043634     -0.422803
      5.77724     16.24848      1.66374        -0.073551     -0.052451      0.367304
      3.86693     14.32804      4.41792        -0.020915     -0.159965      0.118534
      3.86693      8.52765      3.05075        -0.013544      0.106938     -0.090143
      5.80039     14.32804      5.78509        -0.012189     -0.127568     -0.146139
      5.80039      8.52765      1.68358        -0.012547      0.067708      0.099206
      3.86693     10.46111      9.88659        -0.008566     -0.011026      0.015948
      3.86693     12.39458      8.51942        -0.010801      0.011451     -0.017841
      5.80039     10.46111     11.25376        -0.007189     -0.017050     -0.021263
      5.80039     12.39458      7.15225        -0.009490      0.014049      0.028683
      3.86798     18.18091      9.89736        -0.056090     -0.125785      0.068535
      3.85735      4.67841      8.51412        -0.043374     -0.018751     -0.178896
      5.80230     18.17996     11.23167        -0.078671     -0.036053     -0.126656
      5.79532      4.67728      7.17264        -0.112420     -0.014748      0.172047
      3.83486      6.59642      9.86824         0.002603      0.131349      0.418537
      3.84695     16.24821      8.54162        -0.013465      0.023745     -0.430318
      5.77037      6.59808     11.27153        -0.014937      0.114708     -0.397974
      5.77484     16.25437      7.12482         0.014361     -0.044892      0.490995
      3.86693     14.32804      9.88659         0.001207     -0.148126      0.136674
      3.86693      8.52765      8.51942        -0.023838      0.054453     -0.088036
      5.80039     14.32804     11.25376        -0.018583     -0.112427     -0.112601
      5.80039      8.52765      7.15225         0.007508      0.119415      0.124949
      3.86693     10.46111     15.35526        -0.010836     -0.013673      0.026928
      3.86693     12.39458     13.98809        -0.008151      0.010080     -0.016553
      5.80039     10.46111      0.31642        -0.009737     -0.009501     -0.036413
      5.80039     12.39458     12.62092        -0.007447      0.014028      0.032378
      3.86724     18.16714     15.36617        -0.065872      0.000074      0.133150
      3.86451      4.67836     13.97283        -0.076452     -0.013759     -0.089731
      5.80108     18.16400      0.30197        -0.071339      0.060483     -0.167648
      5.79579      4.68203     12.63275        -0.053214     -0.042952      0.148164
      3.84408      6.59867     15.33059         0.006352      0.084044      0.470518
      3.83894     16.24945     14.00291         0.034001     -0.030850     -0.406775
      5.77702      6.59049      0.34237        -0.049295      0.077651     -0.422282
      5.77409     16.25847     12.59490        -0.016339     -0.082290      0.410572
      3.86693     14.32804     15.35526        -0.014662     -0.113802      0.113496
      3.86693      8.52765     13.98809         0.003709      0.108038     -0.116141
      5.80039     14.32804      0.31642         0.001672     -0.126795     -0.147606
      5.80039      8.52765     12.62092        -0.021807      0.090308      0.098698
      7.34046     24.94965      8.64222         0.474243      0.033955     -0.627164
      0.11140      3.25965      3.91275         0.327058     -0.048564      0.136819
      2.03546      3.27549      0.81245        -0.456277     -0.485844     -0.814769
      0.09310      3.27317      9.40914        -0.137576     -0.432178      0.623543
      2.01515      3.27330      6.25914        -0.168218     -0.374857     -0.627588
      0.07795      3.26519     14.86616        -0.128671     -0.341096      0.589549
      2.00803      3.25672     11.75085        -0.085223     -0.319570     -0.633255
      3.92628      3.25955      3.93355        -0.181085     -0.276788      0.696586
      5.83938      3.22342      0.84647        -0.130300     -0.226526     -0.732831
      3.93136      3.25439      9.40397        -0.088766     -0.277372      0.616099
      5.86215      3.24381      6.31054        -0.149550     -0.324779     -0.712001
      3.94204      3.25704     14.86835        -0.160841     -0.273474      0.670398
      5.86655      3.25017     11.76097        -0.068655     -0.307483     -0.648338
      0.09875     19.57545      3.54556        -0.004572      0.358741     -0.456893
      2.04409     19.58123      6.65737        -0.028483      0.327601      0.584151
      0.10115     19.57246      8.98068        -0.062839      0.396528     -0.504825
      2.02108     19.59101     12.12734        -0.077251      0.364884      0.618942
      0.07425     19.58423     14.47536        -0.091327      0.287567     -0.581408
      2.00635     19.58872      1.18867        -0.066175      0.284312      0.565987
      3.93102     19.58528      3.52939        -0.122459      0.189701     -0.584377
      5.82859     19.61826      6.60011        -0.075384      0.277305      0.790791
      3.93291     19.60081      9.00301        -0.114146      0.272983     -0.734507
      5.86234     19.60899     12.10659        -0.050310      0.333917      0.697512
      3.93472     19.59233     14.47538        -0.110633      0.235306     -0.642092
      5.87388     19.59918      1.16478        -0.075204      0.290789      0.629037
      7.04662      2.95542      4.37735        -0.229014      0.033538      0.154200
      1.23593      3.02400      0.27329         0.506238      0.268624      0.281271
      7.04281      3.02456      9.95595         0.212903      0.182670     -0.111206
      1.23236      3.03916      5.70046         0.208166      0.204289      0.133218
      7.03485      3.03416     15.42999         0.188888      0.154301     -0.141469
      1.25182      3.05435     11.14669         0.133243      0.161876      0.127059
      3.15380      3.07909      4.53268         0.325501      0.165677     -0.194276
      5.09899      3.07378      0.20205         0.240703      0.118082      0.233546
      3.17288      3.05496     10.00779         0.187633      0.162814     -0.148615
      5.14151      3.07294      5.65171         0.159381      0.150582      0.235595
      3.17696      3.06246     15.46912         0.239307      0.171596     -0.187920
      5.12212      3.05875     11.13942         0.115212      0.148749      0.143116
      7.03355     19.85307      3.04579         0.109488     -0.147353      0.018094
      1.27492     19.80833      7.22913         0.035425     -0.105897     -0.014630
      7.04244     19.84174      8.46371         0.142257     -0.150657      0.054391
      1.25124     19.81097     12.70455         0.122733     -0.146244     -0.083461
      7.03732     19.79038     13.89381         0.168485     -0.124427      0.108953
      1.23148     19.80541      1.76073         0.124888     -0.156431     -0.087054
      3.15989     19.76424      2.93440         0.215130     -0.107012      0.108581
      5.11500     19.74368      7.27631         0.151561     -0.069664     -0.216512
      3.18722     19.76000      8.36713         0.217194     -0.113155      0.185847
      5.12393     19.77926     12.74251         0.114031     -0.115707     -0.147291
      3.17190     19.77179     13.86952         0.208531     -0.126589      0.144141
      5.13982     19.78619      1.79938         0.085840     -0.139467     -0.149678
      6.39966     27.05036     10.48346         0.131450     -0.105035     -0.023698
      5.56623     26.00155     11.66165         0.029168      0.202901     -0.062352
      7.32237     26.26594     11.82091        -0.180504     -0.000013     -0.231284
      7.12015     23.41769     11.71575        -0.156762      0.018809     -0.188977
      5.42254     23.95145     11.59579        -0.069158     -0.194296     -0.013580
      6.08643     22.87514     10.34511         0.114101     -0.046089     -0.112552
      6.13529     27.18878      7.13036         0.080620     -0.556053     -0.370917
      6.65176     26.48040      5.53626        -0.257391     -0.067342      0.425171
      5.00268     26.21857      6.15450        -0.559876      0.127608     -0.143866
      4.86235     24.15764      6.09168        -0.558004     -0.051208     -0.158817
      6.46201     23.71142      5.45355        -0.171743      0.058520      0.310240
      5.84908     22.98402      6.99759         0.160643      0.563324     -0.342303
      0.52561     26.15830      8.59918        -0.377141     -0.229331      0.025750
      0.38499     23.65315      8.51600        -0.351461      0.228542      0.036153
      6.69224     24.93762     10.25290        -0.307893     -0.207124      0.121613
      6.43203     25.05595      7.12637        -0.003547     -0.079471      0.515837
      6.49855     26.12877     11.07838         0.104682     -0.079750      0.110882
      6.32192     23.72206     10.99916         0.271477      0.394257     -0.022389
      6.04197     26.29086      6.46405         0.907128      0.790453      0.297755
      5.88218     23.92570      6.38786         0.724646     -0.842294      0.424477
 -----------------------------------------------------------------------------------
    total drift:                               -0.010340      0.176350      0.112716


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -900.6606644257 eV

  energy  without entropy=     -900.6862789712  energy(sigma->0) =     -900.66920261
 
 d Force = 0.4348540E+00[ 0.316E+00, 0.554E+00]  d Energy = 0.4326143E+00 0.224E-02
 d Force = 0.1291871E+03[ 0.130E+03, 0.128E+03]  d Ewald  = 0.1291691E+03 0.181E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.432614  1 .order   -0.434854   -0.553598   -0.316110
  (g-gl).g = 0.201E+01      g.g   = 0.281E+01  gl.gl    = 0.184E+01
 g(Force)  = 0.281E+01   g(Stress)= 0.000E+00 ortho     =-0.131E+00
 gamma     =   1.09436
 trial     =   0.20727
 opt step  =   0.52981  (harmonic =   0.48316) maximal distance =0.12136905
 next E    =  -900.898180   (d E  =  -0.67013)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.4617974E+00  (-0.2030209E+02)
 number of electron     596.0000165 magnetization 
 augmentation part       -4.7740120 magnetization 

  free energy =  -0.900198857105E+03  energy without entropy=  -0.900222976545E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.7118969E+00  (-0.7918487E+00)
 number of electron     596.0000163 magnetization 
 augmentation part       -4.7288977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8830
  0.8830

  free energy =  -0.900910754005E+03  energy without entropy=  -0.900931174457E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.3949139E-01  (-0.1174218E-01)
 number of electron     596.0000163 magnetization 
 augmentation part       -4.7249904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5702
  1.0371  2.1032

  free energy =  -0.900871262616E+03  energy without entropy=  -0.900889545432E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.3090059E-01  (-0.2407762E-01)
 number of electron     596.0000161 magnetization 
 augmentation part       -4.7694095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2693
  1.9917  1.0515  0.7647

  free energy =  -0.900840362026E+03  energy without entropy=  -0.900949483536E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2285299E-02  (-0.1111905E-01)
 number of electron     596.0000161 magnetization 
 augmentation part       -4.8288540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1618
  2.1705  0.9785  0.7492  0.7492

  free energy =  -0.900842647324E+03  energy without entropy=  -0.900948212555E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2513119E-02  (-0.1252091E-02)
 number of electron     596.0000161 magnetization 
 augmentation part       -4.8094820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2112
  2.2239  1.0487  1.0487  0.9276  0.8071

  free energy =  -0.900840134205E+03  energy without entropy=  -0.900948420713E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3783743E-02  (-0.8089665E-03)
 number of electron     596.0000162 magnetization 
 augmentation part       -4.7976875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1554
  2.2078  1.0933  1.0933  1.0422  1.0422  0.4534

  free energy =  -0.900836350462E+03  energy without entropy=  -0.900933599559E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   8)  ---------------------------------------



 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.1296606E-02  (-0.2950664E-03)
 number of electron     596.0000162 magnetization 
 augmentation part       -4.7909486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2120
  2.3732  1.0494  1.0494  1.2942  1.2942  0.9585  0.4646

  free energy =  -0.900835053857E+03  energy without entropy=  -0.900936745797E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1190775E-04  (-0.2482255E-03)
 number of electron     596.0000162 magnetization 
 augmentation part       -4.7904244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1499
  2.3932  1.1019  1.1019  1.3001  1.3001  1.0135  0.6532  0.3353

  free energy =  -0.900835041949E+03  energy without entropy=  -0.900925504026E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.3064019E-03  (-0.1081282E-03)
 number of electron     596.0000162 magnetization 
 augmentation part       -4.7894920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2264
  2.4993  1.1628  1.1628  1.4648  1.4648  1.0070  1.0070  0.8919  0.3771

  free energy =  -0.900834735547E+03  energy without entropy=  -0.900932041284E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.4759002E-03  (-0.5529435E-04)
 number of electron     596.0000162 magnetization 
 augmentation part       -4.7942443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2256
  2.5294  1.8393  1.8393  1.1307  1.1307  0.9250  0.9250  0.9109  0.6600  0.3660

  free energy =  -0.900835211447E+03  energy without entropy=  -0.900928498743E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.2255128E-03  (-0.3130671E-04)
 number of electron     596.0000162 magnetization 
 augmentation part       -4.7918754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2639
  2.6076  1.7032  1.7032  1.1390  1.1390  1.1831  1.1831  1.0663  1.0663  0.7443
  0.3678

  free energy =  -0.900835436960E+03  energy without entropy=  -0.900932959274E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.2129675E-03  (-0.1596633E-04)
 number of electron     596.0000162 magnetization 
 augmentation part       -4.7910025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3444
  2.5724  2.5724  2.5431  1.1447  1.1447  1.1419  1.1419  0.8895  0.8895  0.9528
  0.7722  0.3676

  free energy =  -0.900835649927E+03  energy without entropy=  -0.900932187311E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2369704E-03  (-0.1477684E-04)
 number of electron     596.0000162 magnetization 
 augmentation part       -4.7904408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3275
  3.0596  2.3841  2.3841  1.1359  1.1359  1.0396  1.0396  1.0791  1.0791  0.9724
  0.7903  0.7903  0.3676

  free energy =  -0.900835886898E+03  energy without entropy=  -0.900932425127E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.3873759E-04  (-0.2113925E-05)
 number of electron     596.0000162 magnetization 
 augmentation part       -4.7905609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3218
  3.0675  2.4672  2.4672  1.1516  1.1516  1.1472  1.1472  1.1582  1.1582  0.9359
  0.7936  0.7936  0.6984  0.3675

  free energy =  -0.900835925635E+03  energy without entropy=  -0.900932111462E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(  16)  ---------------------------------------



 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.7822696E-04  (-0.6694680E-05)
 number of electron     596.0000162 magnetization 
 augmentation part       -4.7909284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3458
  3.5720  2.7365  1.9184  1.9184  1.1426  1.1426  1.0040  1.0040  0.9487  0.9487
  1.0486  0.8344  0.8344  0.7661  0.3676

  free energy =  -0.900836003862E+03  energy without entropy=  -0.900931968438E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(  17)  ---------------------------------------



 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.5757025E-04  (-0.1098902E-05)
 number of electron     596.0000162 magnetization 
 augmentation part       -4.7911279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3921
  3.8465  3.0765  2.1346  2.1346  1.1365  1.1365  1.0103  1.0103  1.0233  1.0233
  1.0536  0.8526  0.8526  0.8895  0.7254  0.3676

  free energy =  -0.900836061433E+03  energy without entropy=  -0.900931763483E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(  18)  ---------------------------------------



 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.4473097E-04  (-0.1518982E-05)
 number of electron     596.0000162 magnetization 
 augmentation part       -4.7911639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4166
  4.5989  2.9502  2.3112  1.9389  1.1430  1.1430  0.9443  0.9443  1.1771  1.1771
  0.9666  0.9666  1.0089  0.9040  0.7703  0.7703  0.3676

  free energy =  -0.900836106164E+03  energy without entropy=  -0.900931796453E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(  19)  ---------------------------------------



 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.1863101E-04  (-0.2659038E-06)
 number of electron     596.0000162 magnetization 
 augmentation part       -4.7911022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4505
  5.0144  2.9997  2.2995  1.8255  1.4770  1.4770  1.1428  1.1428  0.9837  0.9837
  1.0466  1.0466  0.9898  0.8455  0.8455  0.8820  0.7397  0.3676

  free energy =  -0.900836124795E+03  energy without entropy=  -0.900931883828E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(  20)  ---------------------------------------



 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.1670962E-04  (-0.7286458E-06)
 number of electron     596.0000162 magnetization 
 augmentation part       -4.7908157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4149
  5.2015  2.9734  2.2874  1.9679  1.1447  1.1447  0.9539  0.9539  1.3181  1.3181
  1.1001  1.1001  0.3676  0.8537  0.8537  0.9342  0.9342  0.7378  0.7378

  free energy =  -0.900836141504E+03  energy without entropy=  -0.900931911783E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(  21)  ---------------------------------------



 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2002933E-05  (-0.1375482E-06)
 number of electron     596.0000162 magnetization 
 augmentation part       -4.7908157 magnetization 

  free energy =  -0.900836143507E+03  energy without entropy=  -0.900931930342E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6666       2 -87.6664       3 -87.6630       4 -87.6652       5 -87.9261
       6 -87.9364       7 -87.9118       8 -87.8941       9 -87.6099      10 -87.6078
      11 -87.5935      12 -87.5963      13 -87.6740      14 -87.6735      15 -87.6710
      16 -87.6661      17 -87.6608      18 -87.6639      19 -87.6675      20 -87.6639
      21 -87.9535      22 -87.9138      23 -87.9318      24 -87.9100      25 -87.5997
      26 -87.5986      27 -87.6037      28 -87.5922      29 -87.6626      30 -87.6640
      31 -87.6718      32 -87.6679      33 -87.6636      34 -87.6610      35 -87.6622
      36 -87.6678      37 -87.9180      38 -87.9342      39 -87.9150      40 -87.9233
      41 -87.5954      42 -87.6029      43 -87.5812      44 -87.6028      45 -87.6655
      46 -87.6657      47 -87.6692      48 -87.6737      49 -87.6608      50 -87.6613
      51 -87.6700      52 -87.6702      53 -87.8948      54 -87.9014      55 -87.9104
      56 -87.9292      57 -87.5871      58 -87.5876      59 -87.6047      60 -87.6064
      61 -87.6655      62 -87.6651      63 -87.6774      64 -87.6759      65 -87.6695
      66 -87.6674      67 -87.6649      68 -87.6717      69 -87.9358      70 -87.9141
      71 -87.9472      72 -87.9021      73 -87.6011      74 -87.6063      75 -87.6112
      76 -87.6183      77 -87.6676      78 -87.6800      79 -87.6684      80 -87.6717
      81 -87.6661      82 -87.6679      83 -87.6691      84 -87.6663      85 -87.9226
      86 -87.9380      87 -87.9094      88 -87.9277      89 -87.6001      90 -87.6074
      91 -87.6210      92 -87.6221      93 -87.6793      94 -87.6678      95 -87.6728
      96 -87.6682      97 -86.4220      98 -74.8639      99 -74.8268     100 -74.8198
     101 -74.7797     102 -74.8171     103 -74.7518     104 -74.7490     105 -74.7628
     106 -74.7546     107 -74.6962     108 -74.7892     109 -74.7552     110 -74.8170
     111 -74.7936     112 -74.8475     113 -74.7878     114 -74.7739     115 -74.7421
     116 -74.7204     117 -74.7147     118 -74.7629     119 -74.7699     120 -74.7507
     121 -74.7011     122 -38.7587     123 -38.3302     124 -38.5717     125 -38.4396
     126 -38.7280     127 -38.4831     128 -38.4865     129 -38.3701     130 -38.6509
     131 -38.4263     132 -38.6854     133 -38.5275     134 -38.6608     135 -38.4992
     136 -38.7240     137 -38.5086     138 -38.6732     139 -38.4853     140 -38.5523
     141 -38.5165     142 -38.5815     143 -38.5168     144 -38.6738     145 -38.4942
     146 -35.1389     147 -34.9955     148 -34.8008     149 -34.8824     150 -35.0725
     151 -35.1344     152 -34.7992     153 -34.4615     154 -35.0555     155 -35.0539
     156 -34.5356     157 -34.7825     158 -33.3666     159 -33.3825     160 -66.0703
     161 -66.0295     162 -52.2034     163 -52.1997     164 -52.1303     165 -52.1232
 
 
 
 E-fermi :   2.2419     XC(G=0):  -6.8215     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.2569      2.00000
      2     -19.2487      2.00000
      3     -19.2147      2.00000
      4     -19.2014      2.00000
      5     -19.1970      2.00000
      6     -19.1822      2.00000
      7     -19.0257      2.00000
      8     -19.0129      2.00000
      9     -18.9970      2.00000
     10     -18.9874      2.00000
     11     -18.9824      2.00000
     12     -18.9657      2.00000
     13     -18.9567      2.00000
     14     -18.9454      2.00000
     15     -18.9377      2.00000
     16     -18.9076      2.00000
     17     -18.9058      2.00000
     18     -18.8984      2.00000
     19     -18.7999      2.00000
     20     -18.7917      2.00000
     21     -18.7837      2.00000
     22     -18.7798      2.00000
     23     -18.7265      2.00000
     24     -18.7253      2.00000
     25     -15.3958      2.00000
     26     -15.1167      2.00000
     27     -10.4659      2.00000
     28     -10.3260      2.00000
     29     -10.2714      2.00000
     30      -9.9576      2.00000
     31      -9.8044      2.00000
     32      -9.8027      2.00000
     33      -9.5191      2.00000
     34      -9.5139      2.00000
     35      -9.4959      2.00000
     36      -9.1206      2.00000
     37      -9.1123      2.00000
     38      -8.9576      2.00000
     39      -8.8811      2.00000
     40      -8.7017      2.00000
     41      -8.6967      2.00000
     42      -8.4223      2.00000
     43      -8.4172      2.00000
     44      -8.3579      2.00000
     45      -8.3391      2.00000
     46      -8.3318      2.00000
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    243      -1.0165      2.00000
    244      -1.0088      2.00000
    245      -1.0066      2.00000
    246      -1.0029      2.00000
    247      -0.9852      2.00000
    248      -0.9827      2.00000
    249      -0.9749      2.00000
    250      -0.9606      2.00000
    251      -0.9558      2.00000
    252      -0.8262      2.00000
    253      -0.6394      2.00000
    254      -0.6109      2.00000
    255      -0.6021      2.00000
    256      -0.5988      2.00000
    257      -0.5974      2.00000
    258      -0.5971      2.00000
    259      -0.5358      2.00000
    260      -0.5343      2.00000
    261      -0.5313      2.00000
    262      -0.5257      2.00000
    263      -0.5243      2.00000
    264      -0.5188      2.00000
    265      -0.5108      2.00000
    266      -0.5077      2.00000
    267      -0.3860      2.00000
    268      -0.3698      2.00000
    269      -0.2902      2.00000
    270      -0.2858      2.00000
    271      -0.2731      2.00000
    272      -0.2598      2.00000
    273      -0.1768      2.00000
    274      -0.1450      2.00000
    275      -0.1205      2.00000
    276      -0.1067      2.00000
    277      -0.0857      2.00000
    278      -0.0677      2.00000
    279       0.0156      2.00000
    280       0.0227      2.00000
    281       0.0398      2.00000
    282       0.0528      2.00000
    283       0.0604      2.00000
    284       0.0654      2.00000
    285       0.0867      2.00000
    286       0.0972      2.00000
    287       0.4469      2.00000
    288       0.4555      2.00000
    289       0.4693      2.00000
    290       0.4784      2.00000
    291       0.5708      2.00000
    292       0.5753      2.00000
    293       0.5755      2.00000
    294       0.5774      2.00000
    295       0.5999      2.00000
    296       0.6108      2.00000
    297       1.6848      2.00059
    298       2.0798      1.98539
    299       2.4655     -0.06688
    300       2.4827     -0.07078
    301       2.7402     -0.00240
    302       2.7459     -0.00212
    303       3.0191     -0.00000
    304       3.0527     -0.00000
    305       3.2472     -0.00000
    306       3.2542     -0.00000
    307       3.2837     -0.00000
    308       3.2879     -0.00000
    309       3.2946     -0.00000
    310       3.2966     -0.00000
    311       3.4222     -0.00000
    312       3.4242     -0.00000
    313       3.4258     -0.00000
    314       3.4309     -0.00000
    315       3.6221     -0.00000
    316       3.6233     -0.00000
    317       3.6253     -0.00000
    318       3.6296     -0.00000
    319       3.6337     -0.00000
    320       3.6361     -0.00000
    321       3.6422     -0.00000
    322       3.6432     -0.00000
    323       3.6577     -0.00000
    324       3.6588     -0.00000
    325       3.7937     -0.00000
    326       3.8040     -0.00000
    327       3.8328     -0.00000
    328       3.8362     -0.00000
    329       4.1004     -0.00000
    330       4.1013     -0.00000
    331       4.1145     -0.00000
    332       4.1200     -0.00000
    333       4.1909     -0.00000
    334       4.1967     -0.00000
    335       4.2173     -0.00000
    336       4.2180     -0.00000
    337       4.2239     -0.00000
    338       4.2456     -0.00000
    339       4.4416     -0.00000
    340       4.4522     -0.00000
    341       4.4560     -0.00000
    342       4.4594     -0.00000
    343       4.4638     -0.00000
    344       4.4699     -0.00000
    345       4.4713     -0.00000
    346       4.4726     -0.00000
    347       4.4824     -0.00000
    348       4.4867     -0.00000
    349       4.6115     -0.00000
    350       4.6289     -0.00000
    351       4.6426     -0.00000
    352       4.6563     -0.00000
    353       4.6763     -0.00000
    354       4.6856     -0.00000
    355       4.8306     -0.00000
    356       4.8376     -0.00000
    357       4.8422     -0.00000
    358       4.8467     -0.00000
    359       4.9527     -0.00000
    360       4.9590     -0.00000
    361       4.9928     -0.00000
    362       4.9946     -0.00000
    363       4.9976     -0.00000
    364       5.0005     -0.00000
    365       5.0041     -0.00000
    366       5.0144     -0.00000
    367       5.0553     -0.00000
    368       5.0754     -0.00000
    369       5.1236     -0.00000
    370       5.1250     -0.00000
    371       5.1329     -0.00000
    372       5.1358     -0.00000
    373       5.2959     -0.00000
    374       5.3009     -0.00000
    375       5.3061     -0.00000
    376       5.3140     -0.00000
    377       5.3164     -0.00000
    378       5.3191     -0.00000
    379       5.3252     -0.00000
    380       5.3313     -0.00000
    381       5.3398     -0.00000
    382       5.3430     -0.00000
    383       5.6406     -0.00000
    384       5.7199     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.934  26.419  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.419  36.868  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
 -0.000  -0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.934
 -0.000  -0.000   7.934   0.000  -0.000  14.803   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.803  -0.000
 -0.000  -0.000  -0.000  -0.000   7.934  -0.000  -0.000  14.802
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.001  -0.002   0.001   0.000   0.000  -0.000
  0.001   0.001   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892   0.001   0.000  -0.648  -0.000
 -0.000   0.001   0.000   0.001   2.934  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22313.23098-32303.28039 22938.55216    62.03566   -51.49466    95.48950
  Hartree 29301.57010-23662.61558 29108.35477    38.85727   -40.87922    67.35917
  E(xc)   -2175.50735 -2175.74866 -2172.69258     0.11816    -0.14486     0.12820
  Local  -59048.84651 48506.69588-59431.96668   -96.60255    87.97408  -160.20861
  n-local  2973.41097  2991.57279  2977.58935     0.68464     1.48282     0.18494
  augment  -398.67246  -389.48254  -394.69863    -0.24966     0.16910    -0.06873
  Kinetic  6770.42353  6748.43959  6675.19069    -5.62761     4.76664    -3.35666
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.0397280    -22.0679034    -37.3198970     -0.7840726      1.8738958     -0.4721814
  in kB       -0.9047548     -9.7885800    -16.5538515     -0.3477883      0.8311972     -0.2094438
  external PRESSURE =      -9.0823954 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.387E-01 0.277E+02 0.162E+01   -.263E-01 -.276E+02 -.163E+01   -.164E-01 -.582E-01 0.505E-01   -.342E-05 -.107E-04 0.485E-04
   0.835E-02 -.160E+02 0.165E+01   -.151E-02 0.160E+02 -.163E+01   -.132E-01 0.548E-01 -.562E-01   -.182E-05 0.610E-04 0.506E-04
   0.225E-01 0.275E+02 0.155E+01   -.167E-01 -.274E+02 -.153E+01   -.137E-01 -.629E-01 -.641E-01   0.350E-05 0.649E-05 0.507E-04
   0.301E-01 -.164E+02 0.848E+00   -.234E-01 0.163E+02 -.864E+00   -.135E-01 0.840E-01 0.535E-01   0.102E-05 0.771E-04 0.217E-04
   0.108E+01 -.135E+03 -.213E+02   -.129E+01 0.134E+03 0.230E+02   0.250E+00 0.148E+01 -.191E+01   -.928E-04 -.523E-03 0.336E-03
   0.342E+01 0.149E+03 0.411E+02   -.354E+01 -.148E+03 -.430E+02   0.136E+00 -.150E+01 0.211E+01   -.252E-04 -.869E-04 -.920E-04
   0.347E+01 -.128E+03 0.472E+02   -.342E+01 0.127E+03 -.488E+02   -.603E-02 0.134E+01 0.173E+01   -.951E-04 -.683E-03 -.497E-03
   0.286E+01 0.149E+03 -.306E+02   -.288E+01 -.148E+03 0.322E+02   0.117E+00 -.861E+00 -.160E+01   -.378E-04 0.479E-04 -.298E-05
   0.121E+01 0.112E+03 0.241E+01   -.113E+01 -.112E+03 -.305E+01   -.570E-01 0.895E+00 0.102E+01   0.135E-04 -.147E-03 -.599E-04
   0.680E+00 -.103E+03 0.725E+01   -.609E+00 0.104E+03 -.657E+01   -.261E-01 -.891E+00 -.966E+00   0.884E-05 0.157E-03 -.136E-04
   0.504E+00 0.109E+03 0.573E+01   -.414E+00 -.110E+03 -.499E+01   0.139E-01 0.643E+00 -.115E+01   -.249E-04 -.777E-04 -.487E-04
   0.285E+00 -.106E+03 0.972E+00   -.198E+00 0.106E+03 -.171E+01   0.289E-01 -.615E+00 0.110E+01   -.211E-04 0.154E-03 0.240E-05
   -.234E+00 -.584E+02 0.375E+01   0.207E+00 0.583E+02 -.364E+01   0.265E-02 0.113E+00 -.720E-01   0.518E-05 0.119E-03 -.495E-05
   -.998E-01 0.710E+02 0.127E+01   0.586E-01 -.709E+02 -.141E+01   0.995E-02 -.124E+00 0.106E+00   0.419E-05 -.112E-03 0.369E-05
   -.122E+00 -.566E+02 0.300E+01   0.107E+00 0.566E+02 -.303E+01   -.687E-02 -.330E-01 -.743E-01   -.300E-05 0.682E-04 -.935E-05
   -.165E+00 0.711E+02 0.102E+01   0.154E+00 -.711E+02 -.101E+01   -.813E-02 0.658E-01 0.819E-01   -.214E-05 -.153E-03 0.399E-07
   0.278E-03 0.274E+02 -.859E+00   -.365E-02 -.274E+02 0.831E+00   -.590E-02 -.415E-01 0.692E-01   -.163E-05 0.175E-04 -.337E-04
   0.334E-01 -.144E+02 0.162E+00   -.208E-01 0.144E+02 -.134E+00   -.168E-01 0.574E-01 -.643E-01   -.154E-05 -.617E-05 0.269E-05
   -.264E-01 0.275E+02 -.135E+01   0.207E-01 -.274E+02 0.135E+01   -.274E-02 -.697E-01 -.442E-01   0.324E-05 0.469E-05 -.430E-04
   -.470E-03 -.146E+02 0.101E+01   0.221E-02 0.145E+02 -.103E+01   -.944E-02 0.676E-01 0.571E-01   0.321E-05 0.825E-06 0.209E-04
   0.123E+01 -.122E+03 -.414E+02   -.131E+01 0.121E+03 0.431E+02   0.490E-01 0.151E+01 -.210E+01   -.793E-04 -.368E-03 0.411E-03
   0.205E+01 0.137E+03 0.366E+02   -.218E+01 -.136E+03 -.383E+02   0.144E+00 -.141E+01 0.190E+01   -.580E-04 0.241E-04 -.190E-03
   0.155E+01 -.127E+03 0.235E+02   -.156E+01 0.126E+03 -.250E+02   -.379E-01 0.130E+01 0.188E+01   -.398E-04 -.256E-03 -.201E-03
   0.199E+01 0.139E+03 -.312E+02   -.206E+01 -.138E+03 0.328E+02   0.308E-01 -.131E+01 -.182E+01   -.647E-04 0.165E-03 0.162E-03
   0.608E+00 0.107E+03 -.385E+01   -.556E+00 -.108E+03 0.313E+01   -.197E-01 0.786E+00 0.112E+01   0.340E-05 -.542E-04 0.177E-04
   0.910E+00 -.935E+02 0.257E+01   -.807E+00 0.940E+02 -.187E+01   -.810E-01 -.532E+00 -.112E+01   0.100E-04 0.889E-04 0.217E-04
   0.358E+00 0.109E+03 -.188E+01   -.290E+00 -.109E+03 0.254E+01   -.371E-01 0.702E+00 -.106E+01   -.100E-04 -.828E-04 0.577E-04
   0.585E+00 -.941E+02 0.155E+01   -.530E+00 0.947E+02 -.228E+01   -.519E-02 -.622E+00 0.116E+01   -.269E-04 0.771E-04 -.583E-04
   -.181E+00 -.551E+02 -.147E+01   0.147E+00 0.550E+02 0.150E+01   0.296E-02 -.977E-01 0.686E-01   0.158E-05 0.372E-04 -.246E-05
   -.180E+00 0.682E+02 -.333E+00   0.157E+00 -.681E+02 0.232E+00   0.219E-03 -.337E-01 0.549E-01   0.448E-05 0.221E-04 -.533E-05
   -.194E+00 -.562E+02 -.311E+01   0.173E+00 0.562E+02 0.306E+01   0.172E-02 -.363E-01 -.372E-01   -.711E-05 0.641E-04 -.612E-05
   -.340E+00 0.683E+02 0.139E+01   0.291E+00 -.683E+02 -.134E+01   0.178E-02 0.472E-01 0.466E-01   -.347E-05 0.561E-05 0.615E-05
   0.637E-01 0.278E+02 -.957E+00   -.562E-01 -.278E+02 0.939E+00   -.149E-01 -.645E-01 0.698E-01   0.863E-06 -.380E-04 -.370E-04
   0.118E-01 -.160E+02 -.164E+01   -.155E-01 0.159E+02 0.167E+01   -.675E-02 0.401E-01 -.760E-01   -.158E-06 0.519E-04 -.337E-04
   -.142E-02 0.278E+02 0.762E-02   0.543E-02 -.277E+02 0.219E-01   -.110E-01 -.406E-01 -.683E-01   0.166E-05 -.449E-04 0.300E-05
   -.181E-01 -.155E+02 -.200E+01   0.157E-01 0.154E+02 0.200E+01   -.380E-02 0.737E-01 0.511E-01   0.188E-05 0.277E-04 -.501E-04
   0.530E+00 -.147E+03 -.419E+02   -.646E+00 0.145E+03 0.437E+02   0.611E-01 0.166E+01 -.209E+01   -.116E-04 0.112E-03 -.722E-04
   0.123E+01 0.150E+03 0.261E+02   -.132E+01 -.149E+03 -.278E+02   0.935E-02 -.155E+01 0.210E+01   0.169E-04 -.423E-03 0.281E-03
   0.900E+00 -.148E+03 0.338E+02   -.992E+00 0.147E+03 -.354E+02   0.423E-01 0.146E+01 0.190E+01   -.244E-04 -.206E-03 -.114E-03
   0.117E+01 0.145E+03 -.438E+02   -.126E+01 -.144E+03 0.454E+02   0.671E-01 -.140E+01 -.186E+01   -.649E-05 -.195E-03 0.849E-04
   0.773E+00 0.115E+03 -.444E+01   -.699E+00 -.116E+03 0.378E+01   -.162E-01 0.643E+00 0.109E+01   0.110E-04 -.218E-03 0.453E-04
   0.514E+00 -.102E+03 -.384E+01   -.443E+00 0.103E+03 0.457E+01   -.362E-01 -.665E+00 -.113E+01   0.792E-05 0.173E-03 0.225E-04
   0.743E+00 0.115E+03 0.234E+01   -.671E+00 -.115E+03 -.158E+01   -.696E-01 0.608E+00 -.119E+01   -.620E-05 -.217E-03 -.356E-05
   0.517E+00 -.995E+02 -.873E+01   -.455E+00 0.100E+03 0.805E+01   -.589E-01 -.595E+00 0.109E+01   -.201E-04 0.146E-03 0.242E-04
   -.154E+00 -.604E+02 -.145E+01   0.148E+00 0.603E+02 0.153E+01   -.145E-01 -.479E-02 -.538E-02   0.610E-05 0.152E-03 0.430E-05
   -.125E+00 0.706E+02 -.242E+01   0.995E-01 -.705E+02 0.234E+01   -.105E-01 0.170E-01 -.721E-02   0.289E-05 -.110E-03 -.186E-05
   -.327E+00 -.607E+02 -.124E+00   0.271E+00 0.607E+02 0.979E-01   0.660E-02 -.531E-01 -.908E-01   -.681E-05 0.171E-03 0.974E-05
   -.248E+00 0.698E+02 -.190E+01   0.221E+00 -.698E+02 0.199E+01   -.164E-03 -.446E-01 -.496E-02   0.901E-06 -.583E-04 0.406E-05
   -.359E-01 0.276E+02 0.158E+01   0.365E-01 -.276E+02 -.162E+01   -.983E-02 -.483E-01 0.703E-01   0.356E-05 -.538E-05 0.484E-04
   -.885E-02 -.159E+02 0.170E+01   0.124E-01 0.159E+02 -.165E+01   -.115E-01 0.539E-01 -.743E-01   0.192E-05 0.576E-04 0.552E-04
   -.266E-01 0.275E+02 0.153E+01   0.269E-01 -.275E+02 -.154E+01   -.982E-02 -.626E-01 -.463E-01   -.394E-05 0.121E-04 0.510E-04
   -.301E-01 -.163E+02 0.883E+00   0.327E-01 0.163E+02 -.870E+00   -.111E-01 0.663E-01 0.396E-01   -.122E-05 0.694E-04 0.238E-04
   0.136E+01 -.136E+03 -.188E+02   -.131E+01 0.135E+03 0.205E+02   -.111E+00 0.171E+01 -.218E+01   0.550E-04 0.957E-04 -.761E-04
   -.801E+00 0.149E+03 0.407E+02   0.770E+00 -.148E+03 -.424E+02   -.205E+00 -.145E+01 0.203E+01   0.252E-04 -.243E-03 0.864E-05
   -.202E+01 -.126E+03 0.458E+02   0.185E+01 0.125E+03 -.475E+02   -.939E-01 0.133E+01 0.193E+01   0.332E-04 0.211E-03 -.316E-04
   -.129E+01 0.152E+03 -.292E+02   0.112E+01 -.151E+03 0.309E+02   -.528E-01 -.110E+01 -.196E+01   0.431E-04 -.471E-03 -.263E-03
   0.107E+00 0.111E+03 0.206E+01   -.416E-01 -.112E+03 -.280E+01   -.543E-01 0.569E+00 0.112E+01   -.136E-04 -.124E-03 -.593E-04
   0.407E+00 -.103E+03 0.787E+01   -.366E+00 0.104E+03 -.705E+01   -.481E-01 -.469E+00 -.117E+01   -.109E-04 0.153E-03 -.273E-04
   0.389E+00 0.110E+03 0.570E+01   -.398E+00 -.111E+03 -.508E+01   -.857E-01 0.521E+00 -.105E+01   0.247E-04 -.969E-04 -.591E-04
   0.741E+00 -.106E+03 0.923E+00   -.714E+00 0.107E+03 -.161E+01   -.122E+00 -.565E+00 0.108E+01   0.219E-04 0.180E-03 0.107E-04
   -.162E+00 -.580E+02 0.304E+01   0.147E+00 0.579E+02 -.307E+01   -.426E-02 -.984E-01 0.132E+00   -.584E-05 0.936E-04 0.631E-06
   -.298E+00 0.708E+02 0.188E+01   0.295E+00 -.708E+02 -.190E+01   -.745E-02 0.157E-01 -.509E-01   -.418E-05 -.943E-04 -.112E-05
   -.163E+00 -.565E+02 0.270E+01   0.169E+00 0.564E+02 -.280E+01   -.156E-01 -.307E-01 -.209E-01   0.391E-05 0.440E-04 -.161E-04
   -.813E-01 0.716E+02 0.170E+01   0.895E-01 -.715E+02 -.153E+01   -.184E-01 -.919E-01 -.885E-01   0.185E-05 -.137E-03 0.519E-05
   -.275E-02 0.275E+02 -.823E+00   0.146E-01 -.274E+02 0.831E+00   -.190E-01 -.799E-01 0.340E-01   0.125E-05 0.224E-04 -.348E-04
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 -----------------------------------------------------------------------------------------------
   0.524E+03 0.296E+01 -.135E+01   -.711E-13 0.151E-11 0.142E-12   -.524E+03 -.276E+01 0.138E+01   -.298E-02 -.356E-02 -.545E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.003837     -0.009469      0.044624
      0.00000     12.39458      3.05075        -0.006174      0.015326     -0.042546
      1.93346     10.46111      5.78509        -0.007706     -0.011097     -0.042127
      1.93346     12.39458      1.68358        -0.006639      0.014307      0.036853
      0.01478     18.17090      4.44249         0.047087      0.432672     -0.236127
      0.01691      4.67455      3.01629         0.015241     -0.427124      0.276766
      1.94877     18.17401      5.77422         0.041707      0.252434      0.119324
      1.95093      4.67935      1.69720         0.095441     -0.014696     -0.059681
     -0.03104      6.57301      4.39301         0.019594      0.338276      0.387850
     -0.02886     16.27202      3.06423         0.044592     -0.300694     -0.279834
      1.89538      6.59338      5.80907         0.104275      0.064830     -0.416852
      1.89766     16.26110      1.66013         0.116724     -0.116106      0.363446
      0.00000     14.32804      4.41792        -0.023584     -0.003865      0.028779
      0.00000      8.52765      3.05075        -0.031091     -0.008965     -0.036296
      1.93346     14.32804      5.78509        -0.021409     -0.088180     -0.099002
      1.93346      8.52765      1.68358        -0.019392      0.110416      0.095233
      0.00000     10.46111      9.88659        -0.009097     -0.018290      0.040534
      0.00000     12.39458      8.51942        -0.004099      0.013806     -0.036723
      1.93346     10.46111     11.25376        -0.008233     -0.015383     -0.040162
      1.93346     12.39458      7.15225        -0.007520      0.011178      0.036008
      0.01380     18.18741      9.90685        -0.028869      0.297020     -0.381237
      0.00366      4.66845      8.50091         0.007205     -0.305717      0.202745
      1.94670     18.18828     11.23043        -0.051259      0.294086      0.286962
      1.93597      4.66663      7.16870        -0.046879     -0.246665     -0.203039
     -0.02884      6.58576      9.86376         0.032512      0.178401      0.397358
     -0.02809     16.25930      8.54465         0.022392     -0.065023     -0.421767
      1.90398      6.58571     11.27630         0.030661      0.164102     -0.397431
      1.90946     16.25363      7.13975         0.050210     -0.057264      0.423904
      0.00000     14.32804      9.88659        -0.030768     -0.112347      0.104025
      0.00000      8.52765      8.51942        -0.022629      0.062036     -0.046676
      1.93346     14.32804     11.25376        -0.018971     -0.066815     -0.095867
      1.93346      8.52765      7.15225        -0.047016      0.090932      0.092521
      0.00000     10.46111     15.35526        -0.007166     -0.016854      0.051230
      0.00000     12.39458     13.98809        -0.010328      0.016957     -0.043796
      1.93346     10.46111      0.31642        -0.006854     -0.000586     -0.039012
      1.93346     12.39458     12.62092        -0.006108      0.011835      0.051242
      0.00841     18.17756     15.37573        -0.055196      0.414909     -0.364153
      0.00512      4.66519     13.96086        -0.075418     -0.332424      0.364531
      1.94133     18.18027      0.29443        -0.048796      0.409516      0.283598
      1.93716      4.66535     12.64151        -0.022236     -0.379719     -0.290287
     -0.02989      6.58622     15.32785         0.057854      0.131596      0.424947
     -0.02594     16.26023     14.00499         0.034778     -0.086178     -0.397310
      1.90971      6.60416      0.32981         0.002624     -0.004612     -0.433298
      1.90992     16.26517     12.59543         0.002595     -0.115368      0.411744
      0.00000     14.32804     15.35526        -0.021173     -0.101486      0.074090
      0.00000      8.52765     13.98809        -0.035711      0.063041     -0.083806
      1.93346     14.32804      0.31642        -0.048782     -0.069321     -0.116820
      1.93346      8.52765     12.62092        -0.027201      0.026013      0.085382
      3.86693     10.46111      4.41792        -0.009062     -0.001322      0.026883
      3.86693     12.39458      3.05075        -0.007836      0.007025     -0.026463
      5.80039     10.46111      5.78509        -0.009386     -0.014060     -0.057889
      5.80039     12.39458      1.68358        -0.008365      0.013672      0.051914
      3.87552     18.17233      4.42693        -0.055470      0.387019     -0.409637
      3.88847      4.66863      3.03877        -0.236452     -0.263734      0.339409
      5.81612     18.18624      5.74849        -0.271096      0.394149      0.273854
      5.81777      4.64585      1.71305        -0.214283     -0.203824     -0.290468
      3.84247      6.59976      4.40700         0.011548     -0.004192      0.381142
      3.84130     16.24144      3.05756        -0.007385      0.103632     -0.350463
      5.78348      6.58742      5.81694        -0.094070      0.065757     -0.426833
      5.78257     16.26094      1.65764        -0.094890     -0.100716      0.388604
      3.86693     14.32804      4.41792        -0.018716     -0.131153      0.102073
      3.86693      8.52765      3.05075        -0.009945      0.072596     -0.072050
      5.80039     14.32804      5.78509        -0.008785     -0.081510     -0.122463
      5.80039      8.52765      1.68358        -0.009994      0.019364      0.074832
      3.86693     10.46111      9.88659        -0.006930     -0.012994      0.041786
      3.86693     12.39458      8.51942        -0.008701      0.013758     -0.043234
      5.80039     10.46111     11.25376        -0.005785     -0.019830     -0.047923
      5.80039     12.39458      7.15225        -0.008442      0.016692      0.054907
      3.87779     18.19633      9.90692        -0.084808      0.350891     -0.479425
      3.86656      4.66295      8.50309        -0.071175     -0.457567      0.331836
      5.81198     18.19745     11.22164        -0.096449      0.366339      0.340527
      5.80496      4.65897      7.18124        -0.132720     -0.335919     -0.258811
      3.83861      6.58436      9.86352         0.008285      0.155728      0.422311
      3.85081     16.25898      8.54767        -0.015200      0.009494     -0.464820
      5.77418      6.58528     11.27604        -0.019013      0.153787     -0.399689
      5.77889     16.26739      7.11972         0.015143     -0.086499      0.495353
      3.86693     14.32804      9.88659         0.004117     -0.118440      0.122860
      3.86693      8.52765      8.51942        -0.021787      0.016414     -0.066656
      5.80039     14.32804     11.25376        -0.015832     -0.070576     -0.091739
      5.80039      8.52765      7.15225         0.012061      0.080336      0.110209
      3.86693     10.46111     15.35526        -0.008881     -0.015480      0.054092
      3.86693     12.39458     13.98809        -0.006242      0.011769     -0.042494
      5.80039     10.46111      0.31642        -0.008372     -0.012650     -0.062370
      5.80039     12.39458     12.62092        -0.005605      0.017671      0.060328
      3.87707     18.18295     15.37664        -0.102137      0.459232     -0.414795
      3.87387      4.66070     13.96227        -0.109645     -0.390546      0.422552
      5.81033     18.17978      0.29323        -0.075647      0.467187      0.286813
      5.80535      4.66442     12.64096        -0.070531     -0.393999     -0.293117
      3.84709      6.58742     15.32501         0.012850      0.089604      0.481878
      3.84288     16.26169     14.00755         0.037603     -0.063176     -0.419324
      5.78137      6.57706      0.34673        -0.052992      0.113923     -0.422152
      5.77812     16.27200     12.58837        -0.017133     -0.130748      0.434872
      3.86693     14.32804     15.35526        -0.011540     -0.069711      0.094964
      3.86693      8.52765     13.98809         0.005959      0.071757     -0.100962
      5.80039     14.32804      0.31642         0.008494     -0.089189     -0.131279
      5.80039      8.52765     12.62092        -0.019858      0.046954      0.076978
      7.35738     24.94883      8.63852         0.135750      0.031829     -0.627620
      0.11151      3.25181      3.93525         0.067441     -0.001405      0.238809
      2.03914      3.26395      0.79225        -0.909312     -0.385456     -1.086714
      0.08740      3.25894      9.43546        -0.087788     -0.031524      0.415251
      2.01010      3.25792      6.23512        -0.244469     -0.026382     -0.529666
      0.06560      3.24870     14.89496         0.342513      0.169117      0.070585
      1.99928      3.24196     11.72280         0.024017      0.124653     -0.342272
      3.91336      3.24408      3.96559         0.241334      0.231835      0.186587
      5.83291      3.21181      0.81882        -0.247654      0.060163     -0.774466
      3.91577      3.23823      9.43778         0.561945      0.361474     -0.175647
      5.85067      3.22822      6.28203        -0.046124      0.088512     -0.495376
      3.92547      3.24062     14.90383         0.602998      0.357266     -0.187118
      5.85621      3.23496     11.73101         0.124268      0.136956     -0.317897
      0.09706     19.58911      3.51695         0.021603     -0.020662     -0.250455
      2.04171     19.59926      6.68404        -0.115170     -0.107981      0.397239
      0.09631     19.59020      8.95396         0.135843     -0.104827     -0.147101
      2.01518     19.60663     12.15261        -0.096439     -0.061992      0.428947
      0.06220     19.60176     14.44476         0.382295     -0.288005      0.028109
      1.99823     19.60422      1.21566         0.031801     -0.165478      0.282969
      3.91813     19.60344      3.49515         0.406170     -0.440797      0.104062
      5.81487     19.63209      6.63437         0.238510     -0.252004      0.301274
      3.91817     19.61663      8.96556         0.492229     -0.387363      0.091766
      5.85177     19.62453     12.13649         0.116492     -0.162781      0.355772
      3.91811     19.60965     14.43965         0.663093     -0.440953      0.287467
      5.86205     19.61506      1.19404         0.142655     -0.194625      0.257367
      7.05297      2.98843      4.45124         0.033676      0.109659     -0.000627
      1.23959      3.06340      0.20106         0.926337      0.293236      0.603864
      7.05233      3.06407     10.02725         0.172317      0.128974     -0.113430
      1.23943      3.08200      5.63010         0.287703      0.161120      0.221758
      7.04869      3.07476     15.49594        -0.259186      0.007979      0.157380
      1.26410      3.09781     11.07695         0.027770      0.086359      0.077126
      3.16971      3.12231      4.60134        -0.048396      0.035847      0.064349
      5.11078      3.11484      0.13107         0.363867      0.073565      0.411734
      3.19047      3.09865     10.07360        -0.425630     -0.006349      0.318630
      5.15622      3.11639      5.58217         0.044610      0.073808      0.225446
      3.19557      3.10630     15.53391        -0.480891     -0.015714      0.356741
      5.13538      3.10186     11.07059        -0.072386      0.060186      0.036241
      7.04251     19.81554      2.97325         0.081269     -0.101871      0.009481
      1.28242     19.76287      7.29751         0.090680     -0.042142     -0.058587
      7.05248     19.80225      8.39494        -0.051070     -0.051433     -0.058289
      1.26088     19.76797     12.77443         0.134809     -0.093393     -0.122940
      7.05280     19.74739     13.82742        -0.282440      0.016729     -0.215850
      1.24130     19.76342      1.83020         0.040017     -0.091840     -0.044019
      3.17660     19.71990      2.86712        -0.279084      0.038374     -0.255086
      5.13266     19.70180      7.34233        -0.139423      0.019960     -0.004411
      3.20638     19.71497      8.30140        -0.351824      0.035089     -0.270109
      5.13893     19.73689     12.81155        -0.049165     -0.035316     -0.066597
      3.19176     19.72734     13.80465        -0.522966      0.050858     -0.424685
      5.15498     19.74373      1.86838        -0.136900     -0.054077     -0.023622
      6.40738     27.04631     10.47328         0.112491      0.074285     -0.061972
      5.56010     25.99711     11.63434        -0.205039      0.247008      0.120254
      7.30675     26.25771     11.81973         0.021600      0.123117      0.012633
      7.10537     23.42513     11.71444         0.096015     -0.163393      0.113129
      5.41760     23.95601     11.56872        -0.372401     -0.187978      0.223521
      6.09313     22.87504     10.33333         0.098912     -0.112919     -0.074812
      6.14115     27.18745      7.13927         0.066618     -0.611792     -0.386162
      6.64110     26.47618      5.53603        -0.366030     -0.035828      0.520604
      5.00309     26.21597      6.17990        -0.894680      0.136817     -0.241482
      4.86302     24.15737      6.11732        -0.894258     -0.006821     -0.264276
      6.45202     23.71684      5.45383        -0.251017      0.031708      0.346609
      5.85582     22.98172      7.00656         0.156642      0.670856     -0.392716
      0.53788     26.15689      8.59812        -0.335061     -0.191560      0.009078
      0.39779     23.65181      8.51400        -0.326779      0.208128      0.020049
      6.70299     24.93789     10.25095        -0.308023     -0.311835      0.161845
      6.43390     25.05703      7.11914         0.331166     -0.218486      1.118998
      6.49580     26.13727     11.07813         0.172509     -0.584449     -0.318858
      6.31753     23.71087     11.00291         0.415227      0.908911     -0.719726
      6.03663     26.28577      6.47577         1.277686      1.058497      0.068263
      5.87797     23.92918      6.39669         1.066476     -1.099797      0.352888
 -----------------------------------------------------------------------------------
    total drift:                               -0.029384      0.195155      0.032573


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -900.8361435073 eV

  energy  without entropy=     -900.9319303423  energy(sigma->0) =     -900.86807245
 
 d Force = 0.2179251E+00[-0.561E-01, 0.492E+00]  d Energy = 0.1754791E+00 0.424E-01
 d Force = 0.2057973E+03[ 0.209E+03, 0.203E+03]  d Ewald  = 0.2057547E+03 0.426E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1433508E+00  (-0.5744442E+01)
 number of electron     596.0000142 magnetization 
 augmentation part       -4.8216716 magnetization 

  free energy =  -0.900979492255E+03  energy without entropy=  -0.901079818895E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1980584E+00  (-0.2188872E+00)
 number of electron     596.0000142 magnetization 
 augmentation part       -4.7805669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8487
  0.8487

  free energy =  -0.901177550608E+03  energy without entropy=  -0.901269578985E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.6725762E-02  (-0.4097373E-02)
 number of electron     596.0000142 magnetization 
 augmentation part       -4.7703080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4222
  1.0846  1.7598

  free energy =  -0.901170824846E+03  energy without entropy=  -0.901268564550E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.7455770E-02  (-0.4131519E-02)
 number of electron     596.0000142 magnetization 
 augmentation part       -4.8157759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1297
  2.0249  1.0607  0.3034

  free energy =  -0.901178280616E+03  energy without entropy=  -0.901235640540E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.6235742E-02  (-0.2970857E-02)
 number of electron     596.0000141 magnetization 
 augmentation part       -4.8143022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9732
  2.0529  1.0047  0.5974  0.2376

  free energy =  -0.901172044874E+03  energy without entropy=  -0.901272248392E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.5362144E-04  (-0.4868482E-03)
 number of electron     596.0000141 magnetization 
 augmentation part       -4.8063852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0286
  2.2161  0.8768  0.8962  0.8962  0.2574

  free energy =  -0.901171991252E+03  energy without entropy=  -0.901268842379E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1046409E-03  (-0.2929031E-03)
 number of electron     596.0000141 magnetization 
 augmentation part       -4.7980122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0636
  2.3504  1.0440  1.0440  0.8434  0.8434  0.2566

  free energy =  -0.901171886611E+03  energy without entropy=  -0.901265681464E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1205612E-03  (-0.1342102E-04)
 number of electron     596.0000141 magnetization 
 augmentation part       -4.7979281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1731
  2.4976  1.5169  1.2445  0.9201  0.9201  0.8559  0.2567

  free energy =  -0.901172007172E+03  energy without entropy=  -0.901265802366E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1412044E-03  (-0.1678599E-04)
 number of electron     596.0000141 magnetization 
 augmentation part       -4.7966634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1382
  2.5600  1.6229  0.2567  0.9669  0.9669  1.2022  0.7652  0.7652

  free energy =  -0.901172148377E+03  energy without entropy=  -0.901265493080E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.4547124E-04  (-0.3814249E-05)
 number of electron     596.0000141 magnetization 
 augmentation part       -4.7962151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1674
  2.5255  1.9685  1.1466  1.1466  0.2567  0.8293  0.8293  0.9893  0.8143

  free energy =  -0.901172193848E+03  energy without entropy=  -0.901265664385E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.5256153E-04  (-0.3081267E-05)
 number of electron     596.0000141 magnetization 
 augmentation part       -4.7963644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1726
  2.6565  1.9618  0.2567  1.1346  1.1346  1.0128  0.8498  0.8498  0.9346  0.9346

  free energy =  -0.901172246410E+03  energy without entropy=  -0.901265731450E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.3909581E-04  (-0.6041995E-06)
 number of electron     596.0000141 magnetization 
 augmentation part       -4.7963883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2364
  2.6114  2.3657  1.4113  1.4113  1.0313  1.0313  0.2567  0.8758  0.8758  0.9420
  0.7871

  free energy =  -0.901172285505E+03  energy without entropy=  -0.901265865078E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.5079388E-04  (-0.2048538E-05)
 number of electron     596.0000141 magnetization 
 augmentation part       -4.7968122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2824
  2.9281  2.4811  1.6294  1.6294  1.0257  1.0257  0.2567  0.8685  0.8685  1.0253
  0.8252  0.8252

  free energy =  -0.901172336299E+03  energy without entropy=  -0.901265990005E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.2580438E-04  (-0.4983116E-06)
 number of electron     596.0000141 magnetization 
 augmentation part       -4.7969779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3162
  3.4606  2.4663  1.6323  1.6323  0.2567  1.0078  1.0078  1.2555  0.8524  0.8524
  1.0470  0.8196  0.8196

  free energy =  -0.901172362104E+03  energy without entropy=  -0.901265892029E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1436470E-04  (-0.2305633E-06)
 number of electron     596.0000141 magnetization 
 augmentation part       -4.7969101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3309
  3.9426  2.5300  1.8522  1.3526  1.3526  1.0080  1.0080  0.2567  0.8596  0.8596
  1.0360  0.8089  0.8831  0.8831

  free energy =  -0.901172376468E+03  energy without entropy=  -0.901265919085E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(  16)  ---------------------------------------



 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.8697854E-05  (-0.8820665E-07)
 number of electron     596.0000141 magnetization 
 augmentation part       -4.7969101 magnetization 

  free energy =  -0.901172385166E+03  energy without entropy=  -0.901265959513E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6818       2 -87.6819       3 -87.6785       4 -87.6809       5 -87.9633
       6 -87.9735       7 -87.9490       8 -87.9422       9 -87.6382      10 -87.6337
      11 -87.6248      12 -87.6215      13 -87.6914      14 -87.6919      15 -87.6896
      16 -87.6860      17 -87.6773      18 -87.6797      19 -87.6831      20 -87.6793
      21 -87.9858      22 -87.9546      23 -87.9665      24 -87.9505      25 -87.6271
      26 -87.6276      27 -87.6289      28 -87.6221      29 -87.6826      30 -87.6829
      31 -87.6906      32 -87.6869      33 -87.6794      34 -87.6767      35 -87.6788
      36 -87.6837      37 -87.9421      38 -87.9543      39 -87.9425      40 -87.9491
      41 -87.6219      42 -87.6275      43 -87.6117      44 -87.6292      45 -87.6837
      46 -87.6846      47 -87.6872      48 -87.6919      49 -87.6766      50 -87.6771
      51 -87.6854      52 -87.6856      53 -87.9267      54 -87.9417      55 -87.9452
      56 -87.9686      57 -87.6197      58 -87.6135      59 -87.6353      60 -87.6311
      61 -87.6842      62 -87.6851      63 -87.6953      64 -87.6948      65 -87.6848
      66 -87.6826      67 -87.6810      68 -87.6867      69 -87.9634      70 -87.9459
      71 -87.9789      72 -87.9409      73 -87.6260      74 -87.6330      75 -87.6354
      76 -87.6458      77 -87.6868      78 -87.6968      79 -87.6874      80 -87.6911
      81 -87.6816      82 -87.6832      83 -87.6851      84 -87.6824      85 -87.9433
      86 -87.9556      87 -87.9346      88 -87.9506      89 -87.6244      90 -87.6310
      91 -87.6478      92 -87.6471      93 -87.6966      94 -87.6860      95 -87.6906
      96 -87.6871      97 -86.3915      98 -74.8876      99 -74.8253     100 -74.8191
     101 -74.7865     102 -74.7968     103 -74.7618     104 -74.7540     105 -74.7686
     106 -74.7644     107 -74.7079     108 -74.7778     109 -74.7549     110 -74.8337
     111 -74.8014     112 -74.8539     113 -74.8016     114 -74.7792     115 -74.7578
     116 -74.7370     117 -74.7272     118 -74.7674     119 -74.7797     120 -74.7585
     121 -74.7116     122 -38.7196     123 -38.5378     124 -38.5992     125 -38.5050
     126 -38.6436     127 -38.4857     128 -38.4684     129 -38.4667     130 -38.5320
     131 -38.4761     132 -38.5459     133 -38.5130     134 -38.6615     135 -38.5013
     136 -38.6901     137 -38.5355     138 -38.5864     139 -38.4838     140 -38.4679
     141 -38.5135     142 -38.4858     143 -38.5161     144 -38.5246     145 -38.4790
     146 -35.0709     147 -34.9273     148 -34.7807     149 -34.8099     150 -34.9480
     151 -35.0309     152 -34.9982     153 -34.6277     154 -34.8319     155 -34.8235
     156 -34.6438     157 -34.9771     158 -33.3966     159 -33.3899     160 -66.0283
     161 -66.0596     162 -52.1532     163 -52.1467     164 -52.1425     165 -52.1320
 
 
 
 E-fermi :   2.2280     XC(G=0):  -6.8222     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.2740      2.00000
      2     -19.2725      2.00000
      3     -19.2290      2.00000
      4     -19.2278      2.00000
      5     -19.2251      2.00000
      6     -19.2100      2.00000
      7     -19.0101      2.00000
      8     -19.0023      2.00000
      9     -18.9858      2.00000
     10     -18.9764      2.00000
     11     -18.9755      2.00000
     12     -18.9714      2.00000
     13     -18.9710      2.00000
     14     -18.9589      2.00000
     15     -18.9555      2.00000
     16     -18.9459      2.00000
     17     -18.9292      2.00000
     18     -18.9197      2.00000
     19     -18.7868      2.00000
     20     -18.7764      2.00000
     21     -18.7693      2.00000
     22     -18.7651      2.00000
     23     -18.7204      2.00000
     24     -18.7114      2.00000
     25     -15.3475      2.00000
     26     -15.1121      2.00000
     27     -10.4253      2.00000
     28     -10.3604      2.00000
     29     -10.2824      2.00000
     30      -9.9642      2.00000
     31      -9.8155      2.00000
     32      -9.8131      2.00000
     33      -9.5259      2.00000
     34      -9.5188      2.00000
     35      -9.5064      2.00000
     36      -9.1308      2.00000
     37      -9.1187      2.00000
     38      -8.9703      2.00000
     39      -8.8398      2.00000
     40      -8.7142      2.00000
     41      -8.7035      2.00000
     42      -8.4340      2.00000
     43      -8.4300      2.00000
     44      -8.3717      2.00000
     45      -8.3540      2.00000
     46      -8.3466      2.00000
     47      -8.3141      2.00000
     48      -8.3124      2.00000
     49      -8.2121      2.00000
     50      -8.1681      2.00000
     51      -8.1606      2.00000
     52      -8.1577      2.00000
     53      -8.1552      2.00000
     54      -8.1419      2.00000
     55      -8.1398      2.00000
     56      -8.1167      2.00000
     57      -8.1028      2.00000
     58      -8.0630      2.00000
     59      -8.0587      2.00000
     60      -8.0503      2.00000
     61      -8.0398      2.00000
     62      -8.0351      2.00000
     63      -8.0269      2.00000
     64      -7.8384      2.00000
     65      -7.8194      2.00000
     66      -7.8100      2.00000
     67      -7.8020      2.00000
     68      -7.7983      2.00000
     69      -7.7912      2.00000
     70      -7.6945      2.00000
     71      -7.4367      2.00000
     72      -7.4213      2.00000
     73      -7.3882      2.00000
     74      -7.3866      2.00000
     75      -7.3854      2.00000
     76      -7.3829      2.00000
     77      -7.1264      2.00000
     78      -7.1230      2.00000
     79      -7.1156      2.00000
     80      -7.0790      2.00000
     81      -7.0002      2.00000
     82      -6.9575      2.00000
     83      -6.9287      2.00000
     84      -6.8557      2.00000
     85      -6.8494      2.00000
     86      -6.7805      2.00000
     87      -6.7801      2.00000
     88      -6.7725      2.00000
     89      -6.7689      2.00000
     90      -6.4806      2.00000
     91      -6.1629      2.00000
     92      -6.1457      2.00000
     93      -6.1286      2.00000
     94      -6.0770      2.00000
     95      -6.0673      2.00000
     96      -6.0536      2.00000
     97      -6.0506      2.00000
     98      -6.0420      2.00000
     99      -6.0416      2.00000
    100      -5.9832      2.00000
    101      -5.9741      2.00000
    102      -5.9605      2.00000
    103      -5.7133      2.00000
    104      -5.4722      2.00000
    105      -5.4708      2.00000
    106      -5.3939      2.00000
    107      -5.3905      2.00000
    108      -5.3878      2.00000
    109      -5.3859      2.00000
    110      -5.3811      2.00000
    111      -5.3688      2.00000
    112      -5.1504      2.00000
    113      -5.1503      2.00000
    114      -5.1499      2.00000
    115      -5.1493      2.00000
    116      -5.0517      2.00000
    117      -5.0326      2.00000
    118      -5.0315      2.00000
    119      -4.7878      2.00000
    120      -4.7760      2.00000
    121      -4.7658      2.00000
    122      -4.7459      2.00000
    123      -4.7388      2.00000
    124      -4.7263      2.00000
    125      -4.7121      2.00000
    126      -4.7095      2.00000
    127      -4.7062      2.00000
    128      -4.7006      2.00000
    129      -4.6906      2.00000
    130      -4.6780      2.00000
    131      -4.6703      2.00000
    132      -4.3441      2.00000
    133      -4.3309      2.00000
    134      -4.3216      2.00000
    135      -4.3132      2.00000
    136      -4.3123      2.00000
    137      -4.0982      2.00000
    138      -4.0898      2.00000
    139      -4.0798      2.00000
    140      -4.0774      2.00000
    141      -3.9994      2.00000
    142      -3.9856      2.00000
    143      -3.9205      2.00000
    144      -3.8116      2.00000
    145      -3.7340      2.00000
    146      -3.6996      2.00000
    147      -3.6852      2.00000
    148      -3.6142      2.00000
    149      -3.6116      2.00000
    150      -3.3326      2.00000
    151      -3.3274      2.00000
    152      -3.3177      2.00000
    153      -3.3096      2.00000
    154      -3.3050      2.00000
    155      -3.2810      2.00000
    156      -3.2728      2.00000
    157      -3.2630      2.00000
    158      -3.2559      2.00000
    159      -3.2438      2.00000
    160      -3.2092      2.00000
    161      -3.1987      2.00000
    162      -3.1909      2.00000
    163      -3.1859      2.00000
    164      -2.9254      2.00000
    165      -2.9152      2.00000
    166      -2.8682      2.00000
    167      -2.8624      2.00000
    168      -2.8366      2.00000
    169      -2.8322      2.00000
    170      -2.8300      2.00000
    171      -2.8164      2.00000
    172      -2.6929      2.00000
    173      -2.6572      2.00000
    174      -2.6444      2.00000
    175      -2.6368      2.00000
    176      -2.6248      2.00000
    177      -2.5774      2.00000
    178      -2.5734      2.00000
    179      -2.4689      2.00000
    180      -2.4613      2.00000
    181      -2.4467      2.00000
    182      -2.4312      2.00000
    183      -2.4249      2.00000
    184      -2.4213      2.00000
    185      -2.4069      2.00000
    186      -2.3999      2.00000
    187      -2.3991      2.00000
    188      -2.3917      2.00000
    189      -2.3744      2.00000
    190      -2.3676      2.00000
    191      -2.3633      2.00000
    192      -2.2773      2.00000
    193      -2.2758      2.00000
    194      -2.2672      2.00000
    195      -2.2358      2.00000
    196      -2.2288      2.00000
    197      -2.1236      2.00000
    198      -2.1229      2.00000
    199      -2.0592      2.00000
    200      -2.0566      2.00000
    201      -1.9866      2.00000
    202      -1.9834      2.00000
    203      -1.9814      2.00000
    204      -1.9760      2.00000
    205      -1.9708      2.00000
    206      -1.9337      2.00000
    207      -1.8719      2.00000
    208      -1.8658      2.00000
    209      -1.8586      2.00000
    210      -1.8525      2.00000
    211      -1.8286      2.00000
    212      -1.8102      2.00000
    213      -1.8090      2.00000
    214      -1.6975      2.00000
    215      -1.6938      2.00000
    216      -1.6889      2.00000
    217      -1.6397      2.00000
    218      -1.6269      2.00000
    219      -1.4925      2.00000
    220      -1.4912      2.00000
    221      -1.3325      2.00000
    222      -1.3250      2.00000
    223      -1.3167      2.00000
    224      -1.2997      2.00000
    225      -1.2989      2.00000
    226      -1.2805      2.00000
    227      -1.2495      2.00000
    228      -1.1216      2.00000
    229      -1.1200      2.00000
    230      -1.1098      2.00000
    231      -1.1079      2.00000
    232      -1.1018      2.00000
    233      -1.1007      2.00000
    234      -1.0874      2.00000
    235      -1.0788      2.00000
    236      -1.0719      2.00000
    237      -1.0643      2.00000
    238      -0.9689      2.00000
    239      -0.9483      2.00000
    240      -0.9437      2.00000
    241      -0.9418      2.00000
    242      -0.9182      2.00000
    243      -0.8404      2.00000
    244      -0.8355      2.00000
    245      -0.8334      2.00000
    246      -0.6992      2.00000
    247      -0.5525      2.00000
    248      -0.5413      2.00000
    249      -0.5344      2.00000
    250      -0.4832      2.00000
    251      -0.4788      2.00000
    252      -0.4628      2.00000
    253      -0.4612      2.00000
    254      -0.4600      2.00000
    255      -0.4587      2.00000
    256      -0.4579      2.00000
    257      -0.4415      2.00000
    258      -0.4115      2.00000
    259      -0.3625      2.00000
    260      -0.3607      2.00000
    261      -0.3060      2.00000
    262      -0.2941      2.00000
    263      -0.2770      2.00000
    264      -0.2700      2.00000
    265      -0.1439      2.00000
    266      -0.1315      2.00000
    267      -0.0741      2.00000
    268      -0.0545      2.00000
    269       0.0181      2.00000
    270       0.0417      2.00000
    271       0.0487      2.00000
    272       0.0556      2.00000
    273       0.0694      2.00000
    274       0.0756      2.00000
    275       0.1628      2.00000
    276       0.1647      2.00000
    277       0.2252      2.00000
    278       0.2382      2.00000
    279       0.3148      2.00000
    280       0.3168      2.00000
    281       0.3977      2.00000
    282       0.4025      2.00000
    283       0.4663      2.00000
    284       0.4688      2.00000
    285       0.5086      2.00000
    286       0.5131      2.00000
    287       0.5354      2.00000
    288       0.6244      2.00000
    289       0.6598      2.00000
    290       0.6780      2.00000
    291       0.6840      2.00000
    292       0.6996      2.00000
    293       0.8956      2.00000
    294       0.9954      2.00000
    295       1.3051      2.00000
    296       1.4162      2.00000
    297       1.7159      2.00176
    298       2.0671      1.98244
    299       2.2727      0.63218
    300       2.4385     -0.05953
    301       2.4447     -0.06355
    302       2.4465     -0.06452
    303       2.4513     -0.06673
    304       2.5014     -0.06582
    305       2.5046     -0.06476
    306       2.5299     -0.05446
    307       2.6718     -0.00740
    308       2.8241     -0.00021
    309       2.8339     -0.00016
    310       2.9163     -0.00001
    311       3.0853     -0.00000
    312       3.0904     -0.00000
    313       3.1310     -0.00000
    314       3.1340     -0.00000
    315       3.2063     -0.00000
    316       3.2353     -0.00000
    317       3.2442     -0.00000
    318       3.2756     -0.00000
    319       3.2797     -0.00000
    320       3.2859     -0.00000
    321       3.2875     -0.00000
    322       3.3021     -0.00000
    323       3.3100     -0.00000
    324       3.3219     -0.00000
    325       3.3296     -0.00000
    326       3.3772     -0.00000
    327       3.3804     -0.00000
    328       3.3947     -0.00000
    329       3.4723     -0.00000
    330       3.4730     -0.00000
    331       3.4738     -0.00000
    332       3.4765     -0.00000
    333       3.5209     -0.00000
    334       3.5322     -0.00000
    335       3.5514     -0.00000
    336       3.5529     -0.00000
    337       3.5594     -0.00000
    338       3.5609     -0.00000
    339       3.5793     -0.00000
    340       3.5876     -0.00000
    341       3.5936     -0.00000
    342       3.8606     -0.00000
    343       3.8682     -0.00000
    344       3.9617     -0.00000
    345       4.0325     -0.00000
    346       4.0383     -0.00000
    347       4.0425     -0.00000
    348       4.0446     -0.00000
    349       4.0782     -0.00000
    350       4.0814     -0.00000
    351       4.0977     -0.00000
    352       4.1266     -0.00000
    353       4.1416     -0.00000
    354       4.1458     -0.00000
    355       4.3384     -0.00000
    356       4.3425     -0.00000
    357       4.3454     -0.00000
    358       4.3489     -0.00000
    359       4.3530     -0.00000
    360       4.3624     -0.00000
    361       4.4486     -0.00000
    362       4.4574     -0.00000
    363       4.4745     -0.00000
    364       4.5161     -0.00000
    365       4.5224     -0.00000
    366       4.5518     -0.00000
    367       4.7314     -0.00000
    368       4.7364     -0.00000
    369       4.7421     -0.00000
    370       4.7470     -0.00000
    371       4.8189     -0.00000
    372       4.8215     -0.00000
    373       4.8477     -0.00000
    374       4.9167     -0.00000
    375       4.9648     -0.00000
    376       4.9670     -0.00000
    377       5.0036     -0.00000
    378       5.0099     -0.00000
    379       5.0109     -0.00000
    380       5.0190     -0.00000
    381       5.0249     -0.00000
    382       5.0550     -0.00000
    383       5.0711     -0.00000
    384       5.0797     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.2073      2.00000
      2     -19.2001      2.00000
      3     -19.1739      2.00000
      4     -19.1643      2.00000
      5     -19.1637      2.00000
      6     -19.1599      2.00000
      7     -19.1504      2.00000
      8     -19.1493      2.00000
      9     -19.1320      2.00000
     10     -19.1295      2.00000
     11     -19.1100      2.00000
     12     -19.0957      2.00000
     13     -18.8622      2.00000
     14     -18.8580      2.00000
     15     -18.8518      2.00000
     16     -18.8388      2.00000
     17     -18.8166      2.00000
     18     -18.8079      2.00000
     19     -18.8063      2.00000
     20     -18.8041      2.00000
     21     -18.7922      2.00000
     22     -18.7878      2.00000
     23     -18.7574      2.00000
     24     -18.7470      2.00000
     25     -15.3475      2.00000
     26     -15.1121      2.00000
     27     -10.4252      2.00000
     28     -10.3604      2.00000
     29      -9.7576      2.00000
     30      -9.7547      2.00000
     31      -9.4592      2.00000
     32      -9.4452      2.00000
     33      -9.3207      2.00000
     34      -9.3170      2.00000
     35      -9.3164      2.00000
     36      -9.3140      2.00000
     37      -9.0677      2.00000
     38      -9.0534      2.00000
     39      -9.0464      2.00000
     40      -9.0416      2.00000
     41      -9.0322      2.00000
     42      -9.0108      2.00000
     43      -8.8400      2.00000
     44      -8.7283      2.00000
     45      -8.7048      2.00000
     46      -8.6967      2.00000
     47      -8.6893      2.00000
     48      -8.5279      2.00000
     49      -8.5116      2.00000
     50      -8.3477      2.00000
     51      -8.3328      2.00000
     52      -8.3272      2.00000
     53      -8.3197      2.00000
     54      -8.2121      2.00000
     55      -8.0513      2.00000
     56      -8.0473      2.00000
     57      -8.0460      2.00000
     58      -8.0432      2.00000
     59      -7.9913      2.00000
     60      -7.9894      2.00000
     61      -7.9755      2.00000
     62      -7.9654      2.00000
     63      -7.9474      2.00000
     64      -7.9346      2.00000
     65      -7.7220      2.00000
     66      -7.7171      2.00000
     67      -7.7149      2.00000
     68      -7.7145      2.00000
     69      -7.6690      2.00000
     70      -7.6625      2.00000
     71      -7.6488      2.00000
     72      -7.6421      2.00000
     73      -7.2746      2.00000
     74      -7.2563      2.00000
     75      -7.2455      2.00000
     76      -7.2179      2.00000
     77      -7.2107      2.00000
     78      -7.1940      2.00000
     79      -7.1834      2.00000
     80      -7.1803      2.00000
     81      -7.1771      2.00000
     82      -7.1579      2.00000
     83      -7.1433      2.00000
     84      -7.1362      2.00000
     85      -7.1300      2.00000
     86      -7.0950      2.00000
     87      -6.5661      2.00000
     88      -6.5643      2.00000
     89      -6.5436      2.00000
     90      -6.5257      2.00000
     91      -6.1134      2.00000
     92      -6.1077      2.00000
     93      -6.0323      2.00000
     94      -6.0255      2.00000
     95      -6.0222      2.00000
     96      -6.0105      2.00000
     97      -5.9599      2.00000
     98      -5.9499      2.00000
     99      -5.9393      2.00000
    100      -5.9176      2.00000
    101      -5.9101      2.00000
    102      -5.9038      2.00000
    103      -5.8930      2.00000
    104      -5.4621      2.00000
    105      -5.4534      2.00000
    106      -5.3137      2.00000
    107      -5.3027      2.00000
    108      -5.2555      2.00000
    109      -5.2426      2.00000
    110      -5.0105      2.00000
    111      -5.0082      2.00000
    112      -5.0057      2.00000
    113      -5.0021      2.00000
    114      -4.7959      2.00000
    115      -4.7928      2.00000
    116      -4.7923      2.00000
    117      -4.7869      2.00000
    118      -4.7311      2.00000
    119      -4.7101      2.00000
    120      -4.7021      2.00000
    121      -4.5523      2.00000
    122      -4.5421      2.00000
    123      -4.5319      2.00000
    124      -4.5259      2.00000
    125      -4.3519      2.00000
    126      -4.3449      2.00000
    127      -4.3324      2.00000
    128      -4.3284      2.00000
    129      -4.2455      2.00000
    130      -4.2301      2.00000
    131      -4.2264      2.00000
    132      -4.2197      2.00000
    133      -4.1178      2.00000
    134      -4.0823      2.00000
    135      -4.0782      2.00000
    136      -4.0693      2.00000
    137      -3.9215      2.00000
    138      -3.8681      2.00000
    139      -3.8572      2.00000
    140      -3.8348      2.00000
    141      -3.8172      2.00000
    142      -3.8108      2.00000
    143      -3.5807      2.00000
    144      -3.5516      2.00000
    145      -3.5298      2.00000
    146      -3.5112      2.00000
    147      -3.4963      2.00000
    148      -3.4938      2.00000
    149      -3.3125      2.00000
    150      -3.2128      2.00000
    151      -3.2077      2.00000
    152      -3.1943      2.00000
    153      -3.1866      2.00000
    154      -3.0900      2.00000
    155      -3.0770      2.00000
    156      -3.0698      2.00000
    157      -3.0583      2.00000
    158      -3.0141      2.00000
    159      -3.0068      2.00000
    160      -2.9907      2.00000
    161      -2.9882      2.00000
    162      -2.9849      2.00000
    163      -2.9840      2.00000
    164      -2.9660      2.00000
    165      -2.9572      2.00000
    166      -2.9303      2.00000
    167      -2.9260      2.00000
    168      -2.9169      2.00000
    169      -2.9083      2.00000
    170      -2.9035      2.00000
    171      -2.8938      2.00000
    172      -2.8838      2.00000
    173      -2.8780      2.00000
    174      -2.8731      2.00000
    175      -2.8661      2.00000
    176      -2.7891      2.00000
    177      -2.7646      2.00000
    178      -2.7054      2.00000
    179      -2.6727      2.00000
    180      -2.6336      2.00000
    181      -2.6283      2.00000
    182      -2.5741      2.00000
    183      -2.5194      2.00000
    184      -2.4705      2.00000
    185      -2.4249      2.00000
    186      -2.3591      2.00000
    187      -2.3501      2.00000
    188      -2.3390      2.00000
    189      -2.3355      2.00000
    190      -2.3263      2.00000
    191      -2.3218      2.00000
    192      -2.3210      2.00000
    193      -2.3152      2.00000
    194      -2.1888      2.00000
    195      -2.1807      2.00000
    196      -2.1694      2.00000
    197      -2.1596      2.00000
    198      -2.1499      2.00000
    199      -2.1423      2.00000
    200      -2.1380      2.00000
    201      -2.1340      2.00000
    202      -2.1207      2.00000
    203      -2.1117      2.00000
    204      -2.1062      2.00000
    205      -2.0914      2.00000
    206      -2.0784      2.00000
    207      -2.0743      2.00000
    208      -1.9555      2.00000
    209      -1.9451      2.00000
    210      -1.9348      2.00000
    211      -1.9161      2.00000
    212      -1.9023      2.00000
    213      -1.8862      2.00000
    214      -1.8817      2.00000
    215      -1.8302      2.00000
    216      -1.7594      2.00000
    217      -1.7370      2.00000
    218      -1.7109      2.00000
    219      -1.7045      2.00000
    220      -1.6635      2.00000
    221      -1.6582      2.00000
    222      -1.6449      2.00000
    223      -1.6368      2.00000
    224      -1.6270      2.00000
    225      -1.6212      2.00000
    226      -1.6153      2.00000
    227      -1.6109      2.00000
    228      -1.6092      2.00000
    229      -1.4984      2.00000
    230      -1.4878      2.00000
    231      -1.4814      2.00000
    232      -1.4770      2.00000
    233      -1.3647      2.00000
    234      -1.3583      2.00000
    235      -1.3186      2.00000
    236      -1.2360      2.00000
    237      -1.2302      2.00000
    238      -1.2083      2.00000
    239      -1.1997      2.00000
    240      -1.1502      2.00000
    241      -1.1423      2.00000
    242      -1.0371      2.00000
    243      -1.0326      2.00000
    244      -1.0261      2.00000
    245      -1.0222      2.00000
    246      -1.0162      2.00000
    247      -1.0116      2.00000
    248      -1.0035      2.00000
    249      -1.0000      2.00000
    250      -0.9865      2.00000
    251      -0.9845      2.00000
    252      -0.8383      2.00000
    253      -0.6585      2.00000
    254      -0.6309      2.00000
    255      -0.6153      2.00000
    256      -0.6125      2.00000
    257      -0.6111      2.00000
    258      -0.6108      2.00000
    259      -0.5533      2.00000
    260      -0.5529      2.00000
    261      -0.5491      2.00000
    262      -0.5429      2.00000
    263      -0.5416      2.00000
    264      -0.5383      2.00000
    265      -0.5307      2.00000
    266      -0.5285      2.00000
    267      -0.4068      2.00000
    268      -0.3915      2.00000
    269      -0.3081      2.00000
    270      -0.3017      2.00000
    271      -0.2894      2.00000
    272      -0.2762      2.00000
    273      -0.1917      2.00000
    274      -0.1635      2.00000
    275      -0.1367      2.00000
    276      -0.1228      2.00000
    277      -0.1006      2.00000
    278      -0.0847      2.00000
    279      -0.0004      2.00000
    280       0.0083      2.00000
    281       0.0275      2.00000
    282       0.0344      2.00000
    283       0.0417      2.00000
    284       0.0436      2.00000
    285       0.0581      2.00000
    286       0.0661      2.00000
    287       0.4223      2.00000
    288       0.4307      2.00000
    289       0.4433      2.00000
    290       0.4500      2.00000
    291       0.5535      2.00000
    292       0.5584      2.00000
    293       0.5587      2.00000
    294       0.5597      2.00000
    295       0.5882      2.00000
    296       0.5982      2.00000
    297       1.7127      2.00163
    298       2.0711      1.97205
    299       2.4544     -0.06793
    300       2.4693     -0.07081
    301       2.7298     -0.00222
    302       2.7359     -0.00194
    303       2.9944     -0.00000
    304       3.0243     -0.00000
    305       3.2350     -0.00000
    306       3.2416     -0.00000
    307       3.2742     -0.00000
    308       3.2780     -0.00000
    309       3.2842     -0.00000
    310       3.2854     -0.00000
    311       3.4044     -0.00000
    312       3.4062     -0.00000
    313       3.4075     -0.00000
    314       3.4122     -0.00000
    315       3.6020     -0.00000
    316       3.6043     -0.00000
    317       3.6063     -0.00000
    318       3.6097     -0.00000
    319       3.6171     -0.00000
    320       3.6175     -0.00000
    321       3.6239     -0.00000
    322       3.6250     -0.00000
    323       3.6380     -0.00000
    324       3.6390     -0.00000
    325       3.7689     -0.00000
    326       3.7800     -0.00000
    327       3.8057     -0.00000
    328       3.8084     -0.00000
    329       4.0759     -0.00000
    330       4.0775     -0.00000
    331       4.0887     -0.00000
    332       4.0944     -0.00000
    333       4.1736     -0.00000
    334       4.1843     -0.00000
    335       4.1891     -0.00000
    336       4.1976     -0.00000
    337       4.2035     -0.00000
    338       4.2085     -0.00000
    339       4.4195     -0.00000
    340       4.4303     -0.00000
    341       4.4339     -0.00000
    342       4.4378     -0.00000
    343       4.4487     -0.00000
    344       4.4499     -0.00000
    345       4.4516     -0.00000
    346       4.4574     -0.00000
    347       4.4632     -0.00000
    348       4.4639     -0.00000
    349       4.5811     -0.00000
    350       4.5966     -0.00000
    351       4.6057     -0.00000
    352       4.6195     -0.00000
    353       4.6372     -0.00000
    354       4.6449     -0.00000
    355       4.8077     -0.00000
    356       4.8154     -0.00000
    357       4.8187     -0.00000
    358       4.8234     -0.00000
    359       4.9356     -0.00000
    360       4.9404     -0.00000
    361       4.9713     -0.00000
    362       4.9729     -0.00000
    363       4.9752     -0.00000
    364       4.9773     -0.00000
    365       4.9801     -0.00000
    366       4.9888     -0.00000
    367       5.0403     -0.00000
    368       5.0594     -0.00000
    369       5.1026     -0.00000
    370       5.1040     -0.00000
    371       5.1119     -0.00000
    372       5.1141     -0.00000
    373       5.2719     -0.00000
    374       5.2794     -0.00000
    375       5.2984     -0.00000
    376       5.3090     -0.00000
    377       5.3135     -0.00000
    378       5.3166     -0.00000
    379       5.3204     -0.00000
    380       5.3271     -0.00000
    381       5.3334     -0.00000
    382       5.3367     -0.00000
    383       5.6230     -0.00000
    384       5.6261     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.935  26.421  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.421  36.871  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.935   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.935  -0.000
 -0.000  -0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.934
 -0.000  -0.000   7.935   0.000  -0.000  14.804   0.000  -0.000
 -0.000  -0.000   0.000   7.935  -0.000   0.000  14.804  -0.000
 -0.000  -0.000  -0.000  -0.000   7.934  -0.000  -0.000  14.803
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.001  -0.002   0.001   0.000   0.000  -0.000
  0.001   0.001   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892   0.001   0.000  -0.648  -0.000
 -0.000   0.001   0.000   0.001   2.934  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22250.58016-32301.75434 22922.66787    65.25410   -57.19389    96.43663
  Hartree 29233.30796-23588.96856 29019.34578    39.09506   -42.64671    67.02404
  E(xc)   -2175.22445 -2175.36336 -2171.90916     0.11974    -0.12856     0.10517
  Local  -58923.87090 48423.56183-59310.79003   -99.39874    95.15866  -160.66608
  n-local  2975.05838  2986.04978  2976.87938     0.69387     0.96200     0.46523
  augment  -398.43886  -388.86322  -395.69328    -0.26357     0.20285    -0.09470
  Kinetic  6774.39782  6756.11366  6657.74489    -5.82230     4.99594    -3.43610
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -1.8388909    -26.8731899    -39.4035470     -0.3218365      1.3502811     -0.1658147
  in kB       -0.8156702    -11.9200435    -17.4780886     -0.1427558      0.5989393     -0.0735498
  external PRESSURE =     -10.0712674 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.403E-01 0.277E+02 0.164E+01   -.285E-01 -.276E+02 -.164E+01   -.153E-01 -.575E-01 0.480E-01   -.231E-05 0.384E-04 0.486E-04
   0.104E-01 -.160E+02 0.164E+01   -.445E-02 0.160E+02 -.163E+01   -.117E-01 0.567E-01 -.536E-01   -.392E-05 0.433E-05 0.422E-04
   0.218E-01 0.275E+02 0.155E+01   -.167E-01 -.274E+02 -.153E+01   -.123E-01 -.634E-01 -.607E-01   0.285E-05 0.458E-04 0.194E-04
   0.312E-01 -.164E+02 0.853E+00   -.253E-01 0.163E+02 -.865E+00   -.121E-01 0.825E-01 0.508E-01   0.374E-05 0.276E-04 0.510E-04
   0.103E+01 -.135E+03 -.224E+02   -.121E+01 0.134E+03 0.241E+02   0.201E+00 0.148E+01 -.198E+01   0.316E-04 0.518E-03 -.128E-03
   0.359E+01 0.149E+03 0.428E+02   -.369E+01 -.148E+03 -.445E+02   0.953E-01 -.133E+01 0.205E+01   0.429E-04 -.416E-03 -.302E-04
   0.323E+01 -.129E+03 0.481E+02   -.317E+01 0.128E+03 -.498E+02   -.193E-01 0.142E+01 0.189E+01   -.795E-05 0.513E-03 0.225E-04
   0.206E+01 0.151E+03 -.310E+02   -.212E+01 -.150E+03 0.327E+02   0.998E-01 -.126E+01 -.192E+01   0.106E-04 -.550E-03 -.306E-03
   0.124E+01 0.111E+03 0.312E+01   -.117E+01 -.111E+03 -.370E+01   -.565E-01 0.800E+00 0.851E+00   0.934E-05 -.165E-03 -.189E-04
   0.710E+00 -.103E+03 0.662E+01   -.638E+00 0.103E+03 -.599E+01   -.300E-01 -.805E+00 -.811E+00   0.154E-05 0.178E-03 -.692E-04
   0.531E+00 0.108E+03 0.504E+01   -.447E+00 -.109E+03 -.437E+01   0.122E-01 0.576E+00 -.974E+00   0.713E-05 -.168E-03 -.239E-05
   0.372E+00 -.105E+03 0.166E+01   -.281E+00 0.106E+03 -.233E+01   0.144E-01 -.561E+00 0.936E+00   0.551E-05 0.199E-03 -.365E-04
   -.209E+00 -.585E+02 0.378E+01   0.183E+00 0.583E+02 -.366E+01   0.380E-02 0.157E+00 -.993E-01   -.100E-05 -.189E-04 0.916E-05
   -.781E-01 0.711E+02 0.127E+01   0.377E-01 -.710E+02 -.143E+01   0.101E-01 -.175E+00 0.135E+00   -.801E-05 -.656E-05 -.190E-04
   -.971E-01 -.567E+02 0.290E+01   0.830E-01 0.567E+02 -.295E+01   -.582E-02 0.448E-01 -.198E-01   0.463E-05 -.467E-04 -.131E-04
   -.141E+00 0.713E+02 0.113E+01   0.130E+00 -.712E+02 -.109E+01   -.698E-02 -.112E-01 0.312E-01   0.650E-05 -.655E-04 0.566E-05
   0.197E-02 0.274E+02 -.847E+00   -.540E-02 -.274E+02 0.824E+00   -.525E-02 -.443E-01 0.646E-01   -.265E-05 0.870E-05 -.367E-04
   0.322E-01 -.144E+02 0.160E+00   -.206E-01 0.144E+02 -.140E+00   -.155E-01 0.592E-01 -.598E-01   -.113E-05 -.298E-04 -.364E-04
   -.229E-01 0.275E+02 -.136E+01   0.185E-01 -.274E+02 0.136E+01   -.294E-02 -.690E-01 -.432E-01   0.201E-05 -.146E-04 -.478E-04
   0.188E-02 -.146E+02 0.103E+01   -.415E-04 0.145E+02 -.104E+01   -.862E-02 0.665E-01 0.548E-01   0.223E-05 -.339E-04 -.361E-05
   0.107E+01 -.123E+03 -.424E+02   -.112E+01 0.121E+03 0.441E+02   0.163E-01 0.154E+01 -.215E+01   0.320E-06 0.402E-03 0.243E-04
   0.169E+01 0.138E+03 0.375E+02   -.182E+01 -.137E+03 -.392E+02   0.108E+00 -.151E+01 0.205E+01   0.134E-04 -.549E-03 0.117E-03
   0.113E+01 -.128E+03 0.243E+02   -.114E+01 0.127E+03 -.259E+02   -.443E-01 0.140E+01 0.199E+01   -.142E-04 0.343E-03 0.856E-04
   0.162E+01 0.140E+03 -.320E+02   -.168E+01 -.139E+03 0.336E+02   0.985E-02 -.143E+01 -.198E+01   -.891E-05 -.609E-03 -.958E-04
   0.610E+00 0.107E+03 -.315E+01   -.559E+00 -.107E+03 0.250E+01   -.224E-01 0.694E+00 0.929E+00   -.729E-06 -.191E-03 0.776E-04
   0.882E+00 -.928E+02 0.194E+01   -.781E+00 0.932E+02 -.130E+01   -.778E-01 -.497E+00 -.957E+00   0.329E-05 0.144E-03 0.397E-04
   0.366E+00 0.108E+03 -.257E+01   -.297E+00 -.109E+03 0.317E+01   -.344E-01 0.635E+00 -.885E+00   0.891E-06 -.215E-03 0.579E-04
   0.641E+00 -.934E+02 0.231E+01   -.585E+00 0.939E+02 -.297E+01   -.921E-02 -.564E+00 0.971E+00   0.377E-05 0.126E-03 0.119E-04
   -.162E+00 -.551E+02 -.138E+01   0.130E+00 0.551E+02 0.145E+01   0.263E-02 -.219E-01 0.193E-01   -.281E-05 0.211E-05 0.133E-04
   -.157E+00 0.683E+02 -.359E+00   0.137E+00 -.682E+02 0.244E+00   -.495E-03 -.852E-01 0.833E-01   -.528E-06 0.255E-04 0.374E-05
   -.176E+00 -.563E+02 -.319E+01   0.157E+00 0.562E+02 0.311E+01   0.128E-02 0.287E-01 0.333E-02   0.457E-05 0.531E-04 -.530E-05
   -.304E+00 0.685E+02 0.147E+01   0.260E+00 -.684E+02 -.139E+01   0.500E-03 -.228E-01 0.462E-03   0.516E-05 0.488E-04 0.275E-04
   0.637E-01 0.278E+02 -.963E+00   -.571E-01 -.278E+02 0.945E+00   -.134E-01 -.638E-01 0.699E-01   -.726E-05 -.437E-04 -.854E-06
   0.133E-01 -.160E+02 -.165E+01   -.170E-01 0.159E+02 0.168E+01   -.602E-02 0.409E-01 -.751E-01   -.377E-05 0.370E-04 -.220E-04
   0.398E-03 0.278E+02 -.824E-02   0.339E-02 -.277E+02 0.315E-01   -.101E-01 -.450E-01 -.642E-01   0.352E-05 -.174E-04 0.115E-04
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   -.436E+02 -.139E+02 -.616E+02   0.477E+02 0.146E+02 0.654E+02   -.400E+01 -.600E+00 -.370E+01   -.925E-04 -.273E-04 -.490E-03
   -.402E+02 -.197E+02 -.584E+02   0.442E+02 0.181E+02 0.621E+02   -.392E+01 0.146E+01 -.360E+01   -.965E-04 -.148E-03 -.391E-03
   0.567E+02 -.326E+02 -.515E+02   -.616E+02 0.336E+02 0.545E+02   0.464E+01 -.120E+01 -.285E+01   0.126E-03 -.161E-03 -.412E-03
   0.171E+02 0.162E+00 0.154E+02   -.181E+02 -.447E+01 -.188E+02   0.119E+01 0.432E+01 0.332E+01   0.251E-04 -.190E-04 -.173E-03
   0.523E+00 -.371E+02 -.161E+02   0.503E-01 0.414E+02 0.193E+02   -.399E+00 -.447E+01 -.322E+01   -.740E-05 0.950E-05 -.330E-04
   -.287E+02 -.124E+02 0.689E+02   0.314E+02 0.132E+02 -.730E+02   -.272E+01 -.830E+00 0.440E+01   0.307E-04 -.106E-04 0.114E-03
   0.637E+02 -.966E+01 0.345E+02   -.691E+02 0.949E+01 -.360E+02   0.528E+01 0.380E+00 0.146E+01   -.987E-04 -.310E-04 0.474E-04
   0.651E+02 -.291E+02 0.358E+02   -.704E+02 0.301E+02 -.372E+02   0.518E+01 -.117E+01 0.139E+01   -.853E-04 0.302E-04 0.532E-04
   -.254E+02 -.193E+02 0.711E+02   0.279E+02 0.183E+02 -.754E+02   -.263E+01 0.948E+00 0.450E+01   0.206E-04 0.704E-05 0.103E-03
   0.909E+01 0.404E+01 -.108E+02   -.912E+01 -.853E+01 0.136E+02   0.224E+00 0.465E+01 -.291E+01   -.117E-04 0.307E-04 -.447E-05
   -.375E+02 -.256E+02 0.260E+01   0.390E+02 0.278E+02 -.267E+01   -.184E+01 -.233E+01 0.660E-01   0.300E-04 -.809E-05 -.243E-03
   -.339E+02 -.112E+02 0.499E+01   0.352E+02 0.881E+01 -.521E+01   -.157E+01 0.250E+01 0.223E+00   0.199E-04 -.190E-04 -.187E-03
   -.295E+02 -.949E+02 -.143E+02   0.333E+02 0.947E+02 0.614E+01   -.392E+01 0.143E+00 0.795E+01   -.107E-03 -.468E-03 -.120E-02
   -.442E+02 -.817E+02 0.212E+02   0.516E+02 0.809E+02 -.141E+02   -.719E+01 0.742E+00 -.645E+01   0.121E-03 -.104E-03 -.147E-03
   0.115E+02 -.109E+03 -.124E+03   -.120E+02 0.111E+03 0.126E+03   0.452E+00 -.293E+01 -.230E+01   -.491E-04 -.164E-03 -.154E-02
   0.300E+02 -.469E+02 -.112E+03   -.308E+02 0.444E+02 0.114E+03   0.901E+00 0.306E+01 -.218E+01   -.742E-05 -.485E-03 -.116E-02
   0.289E+02 -.104E+03 0.108E+03   -.298E+02 0.107E+03 -.109E+03   0.103E+01 -.283E+01 0.169E+01   -.100E-03 -.645E-04 0.104E-03
   0.464E+02 -.342E+02 0.119E+03   -.477E+02 0.315E+02 -.121E+03   0.138E+01 0.256E+01 0.200E+01   -.111E-03 0.519E-04 0.135E-03
 -----------------------------------------------------------------------------------------------
   0.510E+03 0.401E+01 -.101E+01   -.639E-13 0.239E-11 0.426E-12   -.510E+03 -.381E+01 0.103E+01   0.113E-03 -.942E-04 -.708E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.003567     -0.009131      0.045852
      0.00000     12.39458      3.05075        -0.005872      0.015683     -0.043587
      1.93346     10.46111      5.78509        -0.007325     -0.012005     -0.044445
      1.93346     12.39458      1.68358        -0.006178      0.015035      0.039143
      0.01905     18.18466      4.44310         0.020061      0.409563     -0.324860
      0.02015      4.66051      3.01731         0.002069     -0.325955      0.300570
      1.95285     18.18672      5.77160         0.041987      0.282772      0.256073
      1.95579      4.66810      1.70010         0.047716     -0.197891     -0.282759
     -0.02927      6.57087      4.39668         0.017814      0.285518      0.269763
     -0.02680     16.27549      3.06253         0.041687     -0.265817     -0.186000
      1.89825      6.58911      5.80563         0.095784      0.053867     -0.305353
      1.90007     16.26516      1.66253         0.105040     -0.093438      0.260926
      0.00000     14.32804      4.41792        -0.022321      0.021974      0.017056
      0.00000      8.52765      3.05075        -0.030438     -0.030924     -0.021934
      1.93346     14.32804      5.78509        -0.020003     -0.047923     -0.073552
      1.93346      8.52765      1.68358        -0.018249      0.065518      0.071884
      0.00000     10.46111      9.88659        -0.008763     -0.017974      0.041883
      0.00000     12.39458      8.51942        -0.003927      0.014617     -0.039136
      1.93346     10.46111     11.25376        -0.007491     -0.016108     -0.041166
      1.93346     12.39458      7.15225        -0.006848      0.011946      0.038295
      0.01824     18.19939      9.90632        -0.041627      0.314678     -0.443407
      0.00803      4.65635      8.49900        -0.018046     -0.347172      0.340881
      1.95069     18.20006     11.23000        -0.050000      0.318583      0.376447
      1.93979      4.65467      7.16955        -0.050545     -0.294916     -0.334285
     -0.02672      6.58222      9.86678         0.029145      0.150515      0.284092
     -0.02600     16.26407      8.54166         0.022922     -0.058025     -0.317716
      1.90592      6.58197     11.27312         0.035080      0.130396     -0.284270
      1.91166     16.25921      7.14313         0.046519     -0.048180      0.307667
      0.00000     14.32804      9.88659        -0.029479     -0.076394      0.083238
      0.00000      8.52765      8.51942        -0.020950      0.029552     -0.031631
      1.93346     14.32804     11.25376        -0.018013     -0.031544     -0.076328
      1.93346      8.52765      7.15225        -0.043491      0.057660      0.073028
      0.00000     10.46111     15.35526        -0.006912     -0.017488      0.051489
      0.00000     12.39458     13.98809        -0.009785      0.018183     -0.043778
      1.93346     10.46111      0.31642        -0.006358     -0.001476     -0.041007
      1.93346     12.39458     12.62092        -0.005945      0.012413      0.052434
      0.01229     18.19093     15.37584        -0.053837      0.367309     -0.405730
      0.00850      4.65262     13.96117        -0.073703     -0.328407      0.426557
      1.94529     18.19337      0.29421        -0.058830      0.364068      0.349737
      1.94110      4.65230     12.64187        -0.038592     -0.346771     -0.365878
     -0.02679      6.58257     15.33143         0.040676      0.106398      0.311559
     -0.02384     16.26509     14.00201         0.031094     -0.071195     -0.287617
      1.91161      6.59811      0.32686         0.015545     -0.001075     -0.312553
      1.91159     16.26951     12.59849         0.009373     -0.101890      0.305412
      0.00000     14.32804     15.35526        -0.020117     -0.063568      0.052204
      0.00000      8.52765     13.98809        -0.032585      0.032312     -0.062505
      1.93346     14.32804      0.31642        -0.046332     -0.038583     -0.099191
      1.93346      8.52765     12.62092        -0.026198     -0.004474      0.066667
      3.86693     10.46111      4.41792        -0.008627     -0.002054      0.030058
      3.86693     12.39458      3.05075        -0.007233      0.007682     -0.028549
      5.80039     10.46111      5.78509        -0.008867     -0.015080     -0.059629
      5.80039     12.39458      1.68358        -0.007822      0.014598      0.053388
      3.87848     18.18466      4.42582        -0.061241      0.335839     -0.456078
      3.88967      4.65644      3.03892        -0.194741     -0.282600      0.421610
      5.81662     18.19943      5.74684        -0.233549      0.364181      0.373774
      5.81927      4.63401      1.71251        -0.201210     -0.259341     -0.395631
      3.84461      6.59475      4.40991        -0.002375     -0.000627      0.266984
      3.84296     16.24694      3.05422         0.000160      0.090117     -0.239691
      5.78447      6.58271      5.81416        -0.079469      0.047711     -0.321058
      5.78382     16.26542      1.65989        -0.082289     -0.076985      0.287316
      3.86693     14.32804      4.41792        -0.018123     -0.088275      0.077824
      3.86693      8.52765      3.05075        -0.009265      0.038754     -0.051072
      5.80039     14.32804      5.78509        -0.008167     -0.042046     -0.095768
      5.80039      8.52765      1.68358        -0.009800     -0.019019      0.054101
      3.86693     10.46111      9.88659        -0.006703     -0.013457      0.042733
      3.86693     12.39458      8.51942        -0.008191      0.014522     -0.044520
      5.80039     10.46111     11.25376        -0.005340     -0.020056     -0.048373
      5.80039     12.39458      7.15225        -0.008188      0.017057      0.055989
      3.88125     18.20812      9.90509        -0.082611      0.327471     -0.505529
      3.86992      4.64975      8.50230        -0.068192     -0.381430      0.401410
      5.81522     18.21039     11.22142        -0.094766      0.358257      0.412496
      5.80771      4.64603      7.18186        -0.124698     -0.356274     -0.374599
      3.84046      6.58078      9.86685         0.009317      0.127970      0.301111
      3.85241     16.26412      8.54439        -0.011734      0.003755     -0.354069
      5.77570      6.58133     11.27290        -0.007812      0.120513     -0.288723
      5.78098     16.27232      7.12384         0.008858     -0.072609      0.360150
      3.86693     14.32804      9.88659         0.003774     -0.079378      0.098655
      3.86693      8.52765      8.51942        -0.021154     -0.013151     -0.047593
      5.80039     14.32804     11.25376        -0.015303     -0.034334     -0.072378
      5.80039      8.52765      7.15225         0.009117      0.046683      0.090318
      3.86693     10.46111     15.35526        -0.008350     -0.016247      0.053817
      3.86693     12.39458     13.98809        -0.005828      0.013154     -0.042433
      5.80039     10.46111      0.31642        -0.008045     -0.013064     -0.063095
      5.80039     12.39458     12.62092        -0.005199      0.018099      0.061209
      3.88031     18.19634     15.37609        -0.093916      0.372101     -0.432592
      3.87678      4.64736     13.96289        -0.100017     -0.336190      0.454784
      5.81364     18.19325      0.29292        -0.079913      0.418862      0.353241
      5.80888      4.65105     12.64094        -0.078959     -0.364225     -0.367783
      3.84866      6.58335     15.32872         0.018822      0.068087      0.357567
      3.84522     16.26657     14.00422         0.035578     -0.054564     -0.304328
      5.78270      6.57230      0.34323        -0.041525      0.111984     -0.316057
      5.77978     16.27659     12.59103        -0.009659     -0.114713      0.328763
      3.86693     14.32804     15.35526        -0.010436     -0.032420      0.070329
      3.86693      8.52765     13.98809         0.005383      0.037471     -0.077236
      5.80039     14.32804      0.31642         0.008129     -0.056283     -0.111582
      5.80039      8.52765     12.62092        -0.019326      0.013053      0.058335
      7.36704     24.94887      8.62856         0.019393     -0.020186     -0.149245
      0.11245      3.24814      3.94886        -0.043570     -0.046654      0.320286
      2.02893      3.25351      0.76859        -0.133769      0.069121     -0.384461
      0.08360      3.25190      9.45317         0.119961      0.145862      0.184394
      2.00455      3.25040      6.21699         0.040010      0.172916     -0.233660
      0.06434      3.24323     14.90930         0.231098      0.208605      0.104342
      1.99552      3.23672     11.70525         0.140928      0.210060     -0.236354
      3.91051      3.23991      3.98296         0.290514      0.311534      0.100781
      5.82664      3.20719      0.79578         0.114092      0.237770     -0.374346
      3.91588      3.23544      9.45122         0.298759      0.309802      0.059483
      5.84472      3.22211      6.26226         0.159947      0.215289     -0.260685
      3.92566      3.23765     14.91791         0.339069      0.317123      0.025914
      5.85303      3.22968     11.71289         0.178244      0.216287     -0.239195
      0.09656     19.59521      3.50034         0.077941     -0.096349     -0.178764
      2.03909     19.60624      6.70167        -0.010798     -0.242464      0.257866
      0.09584     19.59709      8.93958         0.111415     -0.169561     -0.130399
      2.01116     19.61309     12.17001         0.071854     -0.198283      0.266424
      0.06159     19.60615     14.43087         0.214234     -0.270259     -0.112273
      1.99486     19.60927      1.23194         0.111608     -0.229628      0.220338
      3.91745     19.60612      3.48056         0.225137     -0.412349     -0.063118
      5.81161     19.63522      6.65428         0.290916     -0.310443      0.219129
      3.91776     19.61893      8.94931         0.327188     -0.384666     -0.057145
      5.84837     19.62964     12.15508         0.196375     -0.252659      0.262489
      3.91906     19.61194     14.42678         0.313424     -0.356390     -0.042044
      5.85841     19.61990      1.21104         0.163370     -0.241118      0.235436
      7.05637      3.00525      4.48565         0.135222      0.123209     -0.056821
      1.25344      3.08560      0.17533         0.173238      0.070942      0.075420
      7.05902      3.08417     10.05898        -0.028650      0.057803      0.035078
      1.24650      3.10407      5.60024         0.011731      0.066118      0.013150
      7.05174      3.09378     15.52873        -0.155664      0.009677      0.084113
      1.27019      3.11919     11.04548        -0.083780      0.035169     -0.003890
      3.17649      3.14292      4.63416        -0.101011     -0.002976      0.103527
      5.12104      3.13493      0.10341         0.009264     -0.008793      0.098539
      3.19309      3.11891     10.10844        -0.170405      0.020015      0.097764
      5.16365      3.13760      5.55273        -0.161971      0.012659      0.049985
      3.19794      3.12651     15.56877        -0.232363      0.005976      0.147122
      5.14061      3.12273     11.03900        -0.125345      0.020335     -0.002998
      7.04775     19.79673      2.93959         0.025282     -0.065241     -0.035809
      1.28709     19.74115      7.32859        -0.009828      0.010616      0.018372
      7.05649     19.78318      8.36214        -0.028160     -0.037841     -0.046754
      1.26713     19.74671     12.80537        -0.023950     -0.029486     -0.005184
      7.05631     19.72758     13.79367        -0.116772      0.009689     -0.081737
      1.24641     19.74266      1.86199        -0.030110     -0.049441      0.006701
      3.18073     19.69974      2.83244        -0.100818      0.036695     -0.103518
      5.13906     19.68255      7.37303        -0.196687      0.048976      0.036116
      3.21068     19.69445      8.26724        -0.192937      0.039055     -0.117403
      5.14527     19.71670     12.84283        -0.125035      0.005940     -0.012858
      3.19415     19.70730     13.76887        -0.183046      0.021514     -0.132048
      5.16024     19.72324      1.90021        -0.162166     -0.023346     -0.020238
      6.41245     27.04539     10.46772         0.127847      0.001496     -0.030545
      5.55456     25.99828     11.62319        -0.169886      0.246222      0.114066
      7.29976     26.25550     11.81935         0.091960      0.124048      0.078906
      7.09974     23.42645     11.71531         0.107656     -0.153785      0.118225
      5.41041     23.95567     11.55903        -0.228422     -0.217672      0.141525
      6.09754     22.87352     10.32686         0.142788      0.012922      0.002296
      6.14476     27.17881      7.13835         0.174071     -0.141449     -0.052828
      6.63133     26.47374      5.54274        -0.117487      0.031296      0.274604
      4.99155     26.21655      6.18857        -0.140126      0.207938     -0.033455
      4.85161     24.15715      6.12580        -0.163130     -0.188469     -0.059044
      6.44408     23.71978      5.45851        -0.078480     -0.034663      0.195733
      5.86102     22.98944      7.00559         0.193949      0.159175     -0.070121
      0.53920     26.15372      8.59775        -0.256474     -0.106677      0.003003
      0.39947     23.65391      8.51333        -0.257974      0.132497      0.006367
      6.70396     24.93392     10.25216        -0.115520     -0.106949     -0.236920
      6.43911     25.05468      7.13045         0.219509     -0.084338      0.683571
      6.49678     26.13356     11.07383         0.036314     -0.472359     -0.369766
      6.32093     23.71757     10.99521         0.133345      0.569232     -0.565841
      6.05090     26.29728      6.48212         0.148790      0.087976     -0.109570
      5.88999     23.91639      6.40543         0.117208     -0.080799      0.046206
 -----------------------------------------------------------------------------------
    total drift:                                0.012455      0.197995      0.017178


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -901.1723851663 eV

  energy  without entropy=     -901.2659595135  energy(sigma->0) =     -901.20357662
 
 d Force = 0.3364035E+00[ 0.232E+00, 0.441E+00]  d Energy = 0.3362417E+00 0.162E-03
 d Force = 0.7701261E+02[ 0.771E+02, 0.769E+02]  d Ewald  = 0.7700913E+02 0.348E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.336242  1 .order   -0.336404   -0.441134   -0.231673
  (g-gl).g = 0.156E+01      g.g   = 0.172E+01  gl.gl    = 0.281E+01
 g(Force)  = 0.172E+01   g(Stress)= 0.000E+00 ortho     =-0.174E+00
 gamma     =   0.55280
 trial     =   0.27178
 opt step  =   0.57238  (harmonic =   0.57238) maximal distance =0.07341209
 next E    =  -901.300668   (d E  =  -0.46452)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1040134E+00  (-0.6966006E+01)
 number of electron     596.0000122 magnetization 
 augmentation part       -4.8369116 magnetization 

  free energy =  -0.901068363070E+03  energy without entropy=  -0.901163185238E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2367190E+00  (-0.2625827E+00)
 number of electron     596.0000123 magnetization 
 augmentation part       -4.7908780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8541
  0.8541

  free energy =  -0.901305082047E+03  energy without entropy=  -0.901397288063E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.8515682E-02  (-0.4722738E-02)
 number of electron     596.0000123 magnetization 
 augmentation part       -4.7840111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4577
  1.0792  1.8363

  free energy =  -0.901296566365E+03  energy without entropy=  -0.901381910620E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.7429549E-02  (-0.7279810E-02)
 number of electron     596.0000121 magnetization 
 augmentation part       -4.7986939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1573
  2.0164  1.0578  0.3976

  free energy =  -0.901303995914E+03  energy without entropy=  -0.901415073240E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.5688672E-02  (-0.2081147E-02)
 number of electron     596.0000122 magnetization 
 augmentation part       -4.8208014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0361
  2.1021  0.9276  0.5574  0.5574

  free energy =  -0.901298307242E+03  energy without entropy=  -0.901389007413E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.3125163E-03  (-0.3625526E-03)
 number of electron     596.0000122 magnetization 
 augmentation part       -4.8192004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1409
  2.3076  1.0209  1.0209  0.9526  0.4023

  free energy =  -0.901297994726E+03  energy without entropy=  -0.901390863739E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6207210E-04  (-0.3457800E-03)
 number of electron     596.0000122 magnetization 
 augmentation part       -4.8087293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1303
  2.3453  1.0115  1.0115  1.0058  1.0058  0.4017

  free energy =  -0.901298056798E+03  energy without entropy=  -0.901387756116E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1231262E-03  (-0.2124824E-04)
 number of electron     596.0000122 magnetization 
 augmentation part       -4.8088998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1994
  2.4218  1.6525  1.0117  1.0117  1.1312  0.4009  0.7659

  free energy =  -0.901298179924E+03  energy without entropy=  -0.901388028693E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1408628E-03  (-0.1146898E-04)
 number of electron     596.0000122 magnetization 
 augmentation part       -4.8082777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2049
  2.5717  1.6092  1.0551  1.0551  0.4011  1.1895  0.8789  0.8789

  free energy =  -0.901298320787E+03  energy without entropy=  -0.901388359545E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.7464754E-04  (-0.2657652E-05)
 number of electron     596.0000122 magnetization 
 augmentation part       -4.8084042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2290
  2.4999  2.0441  1.2047  1.2047  1.0038  1.0038  0.4012  0.9551  0.7440

  free energy =  -0.901298395435E+03  energy without entropy=  -0.901388159160E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.6851960E-04  (-0.1888832E-05)
 number of electron     596.0000122 magnetization 
 augmentation part       -4.8086631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2468
  2.6975  2.1157  1.2738  1.2738  1.0001  1.0001  0.4013  0.9423  0.9423  0.8211

  free energy =  -0.901298463954E+03  energy without entropy=  -0.901388572139E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.4409253E-04  (-0.5532241E-06)
 number of electron     596.0000122 magnetization 
 augmentation part       -4.8088486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2415
  2.7064  2.1084  1.2179  1.2179  1.0115  1.0115  1.2222  1.2222  0.4013  0.8695
  0.6678

  free energy =  -0.901298508047E+03  energy without entropy=  -0.901388325253E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.3003451E-04  (-0.3356845E-06)
 number of electron     596.0000122 magnetization 
 augmentation part       -4.8087733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3233
  3.0257  2.5051  1.4121  1.4121  1.3080  1.3080  1.0086  1.0086  0.4013  0.9094
  0.9094  0.6709

  free energy =  -0.901298538081E+03  energy without entropy=  -0.901388557291E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.3374028E-04  (-0.5901176E-06)
 number of electron     596.0000122 magnetization 
 augmentation part       -4.8088121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3303
  3.6054  2.5182  1.5039  1.5039  1.1619  1.1619  0.9886  0.9886  0.4013  1.0859
  0.9217  0.8040  0.6482

  free energy =  -0.901298571821E+03  energy without entropy=  -0.901388455110E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(  15)  ---------------------------------------



 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.1044726E-04  (-0.1534771E-06)
 number of electron     596.0000122 magnetization 
 augmentation part       -4.8088430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3833
  3.8600  2.4996  1.3809  1.3809  1.6192  1.6192  1.0058  1.0058  1.2930  0.4013
  0.9818  0.8842  0.8025  0.6319

  free energy =  -0.901298582269E+03  energy without entropy=  -0.901388507504E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(  16)  ---------------------------------------



 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1101957E-04  (-0.2199524E-06)
 number of electron     596.0000122 magnetization 
 augmentation part       -4.8088323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4372
  4.7406  2.6276  2.2262  1.2433  1.2433  1.3854  1.3854  1.0050  1.0050  0.4013
  0.9562  0.9562  0.8987  0.8278  0.6557

  free energy =  -0.901298593288E+03  energy without entropy=  -0.901388537898E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(  17)  ---------------------------------------



 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5161688E-05  (-0.1071923E-06)
 number of electron     596.0000122 magnetization 
 augmentation part       -4.8088323 magnetization 

  free energy =  -0.901298598450E+03  energy without entropy=  -0.901388526681E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6947       2 -87.6952       3 -87.6919       4 -87.6947       5 -88.0013
       6 -88.0111       7 -87.9872       8 -87.9927       9 -87.6658      10 -87.6590
      11 -87.6559      12 -87.6460      13 -87.7071      14 -87.7087      15 -87.7066
      16 -87.7044      17 -87.6917      18 -87.6934      19 -87.6967      20 -87.6927
      21 -88.0188      22 -87.9964      23 -88.0025      24 -87.9918      25 -87.6539
      26 -87.6566      27 -87.6530      28 -87.6520      29 -87.7011      30 -87.7001
      31 -87.7080      32 -87.7043      33 -87.6931      34 -87.6904      35 -87.6934
      36 -87.6977      37 -87.9653      38 -87.9723      39 -87.9697      40 -87.9743
      41 -87.6475      42 -87.6513      43 -87.6421      44 -87.6552      45 -87.7002
      46 -87.7016      47 -87.7035      48 -87.7083      49 -87.6902      50 -87.6909
      51 -87.6986      52 -87.6989      53 -87.9584      54 -87.9828      55 -87.9808
      56 -88.0092      57 -87.6524      58 -87.6386      59 -87.6657      60 -87.6548
      61 -87.7012      62 -87.7036      63 -87.7116      64 -87.7120      65 -87.6979
      66 -87.6957      67 -87.6949      68 -87.6996      69 -87.9909      70 -87.9775
      71 -88.0115      72 -87.9807      73 -87.6499      74 -87.6593      75 -87.6582
      76 -87.6730      77 -87.7044      78 -87.7116      79 -87.7048      80 -87.7088
      81 -87.6949      82 -87.6964      83 -87.6991      84 -87.6965      85 -87.9626
      86 -87.9709      87 -87.9591      88 -87.9721      89 -87.6474      90 -87.6537
      91 -87.6740      92 -87.6715      93 -87.7121      94 -87.7023      95 -87.7066
      96 -87.7043      97 -86.3754      98 -74.9083      99 -74.8247     100 -74.8146
     101 -74.7906     102 -74.7668     103 -74.7705     104 -74.7534     105 -74.7722
     106 -74.7687     107 -74.7173     108 -74.7575     109 -74.7498     110 -74.8484
     111 -74.8080     112 -74.8581     113 -74.8165     114 -74.7800     115 -74.7717
     116 -74.7494     117 -74.7365     118 -74.7670     119 -74.7888     120 -74.7610
     121 -74.7184     122 -38.6604     123 -38.8000     124 -38.6131     125 -38.5636
     126 -38.5336     127 -38.4727     128 -38.4302     129 -38.5683     130 -38.3915
     131 -38.5163     132 -38.3802     133 -38.4804     134 -38.6448     135 -38.4869
     136 -38.6363     137 -38.5502     138 -38.4777     139 -38.4643     140 -38.3626
     141 -38.4960     142 -38.3694     143 -38.5015     144 -38.3550     145 -38.4454
     146 -35.0174     147 -34.8754     148 -34.7847     149 -34.7539     150 -34.8343
     151 -34.9387     152 -35.2439     153 -34.8185     154 -34.6175     155 -34.6018
     156 -34.7662     157 -35.2197     158 -33.4469     159 -33.4148     160 -66.0193
     161 -66.0994     162 -52.1223     163 -52.1135     164 -52.1679     165 -52.1531
 
 
 
 E-fermi :   2.2166     XC(G=0):  -6.8239     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3052      2.00000
      2     -19.2844      2.00000
      3     -19.2626      2.00000
      4     -19.2467      2.00000
      5     -19.2402      2.00000
      6     -19.2323      2.00000
      7     -19.0367      2.00000
      8     -19.0138      2.00000
      9     -18.9867      2.00000
     10     -18.9822      2.00000
     11     -18.9679      2.00000
     12     -18.9600      2.00000
     13     -18.9582      2.00000
     14     -18.9542      2.00000
     15     -18.9460      2.00000
     16     -18.9297      2.00000
     17     -18.9249      2.00000
     18     -18.9212      2.00000
     19     -18.7612      2.00000
     20     -18.7487      2.00000
     21     -18.7384      2.00000
     22     -18.7333      2.00000
     23     -18.6951      2.00000
     24     -18.6816      2.00000
     25     -15.3229      2.00000
     26     -15.1245      2.00000
     27     -10.4341      2.00000
     28     -10.3829      2.00000
     29     -10.2909      2.00000
     30      -9.9681      2.00000
     31      -9.8242      2.00000
     32      -9.8210      2.00000
     33      -9.5306      2.00000
     34      -9.5209      2.00000
     35      -9.5128      2.00000
     36      -9.1384      2.00000
     37      -9.1211      2.00000
     38      -8.9796      2.00000
     39      -8.8318      2.00000
     40      -8.7234      2.00000
     41      -8.7057      2.00000
     42      -8.4435      2.00000
     43      -8.4406      2.00000
     44      -8.3843      2.00000
     45      -8.3658      2.00000
     46      -8.3567      2.00000
     47      -8.3170      2.00000
     48      -8.3157      2.00000
     49      -8.2040      2.00000
     50      -8.1686      2.00000
     51      -8.1624      2.00000
     52      -8.1579      2.00000
     53      -8.1552      2.00000
     54      -8.1487      2.00000
     55      -8.1452      2.00000
     56      -8.1040      2.00000
     57      -8.0993      2.00000
     58      -8.0761      2.00000
     59      -8.0730      2.00000
     60      -8.0414      2.00000
     61      -8.0361      2.00000
     62      -8.0263      2.00000
     63      -8.0157      2.00000
     64      -7.8275      2.00000
     65      -7.8200      2.00000
     66      -7.8096      2.00000
     67      -7.8085      2.00000
     68      -7.7979      2.00000
     69      -7.7852      2.00000
     70      -7.7154      2.00000
     71      -7.4297      2.00000
     72      -7.4259      2.00000
     73      -7.3964      2.00000
     74      -7.3917      2.00000
     75      -7.3916      2.00000
     76      -7.3788      2.00000
     77      -7.1287      2.00000
     78      -7.1076      2.00000
     79      -7.1051      2.00000
     80      -7.0684      2.00000
     81      -7.0211      2.00000
     82      -6.9346      2.00000
     83      -6.8981      2.00000
     84      -6.8631      2.00000
     85      -6.8510      2.00000
     86      -6.7920      2.00000
     87      -6.7900      2.00000
     88      -6.7808      2.00000
     89      -6.7752      2.00000
     90      -6.4959      2.00000
     91      -6.1678      2.00000
     92      -6.1661      2.00000
     93      -6.1469      2.00000
     94      -6.0805      2.00000
     95      -6.0718      2.00000
     96      -6.0705      2.00000
     97      -6.0625      2.00000
     98      -6.0594      2.00000
     99      -6.0571      2.00000
    100      -5.9898      2.00000
    101      -5.9887      2.00000
    102      -5.9744      2.00000
    103      -5.7068      2.00000
    104      -5.4949      2.00000
    105      -5.4940      2.00000
    106      -5.4197      2.00000
    107      -5.4065      2.00000
    108      -5.4057      2.00000
    109      -5.4035      2.00000
    110      -5.3975      2.00000
    111      -5.3911      2.00000
    112      -5.1634      2.00000
    113      -5.1633      2.00000
    114      -5.1629      2.00000
    115      -5.1623      2.00000
    116      -5.0522      2.00000
    117      -5.0467      2.00000
    118      -5.0464      2.00000
    119      -4.8102      2.00000
    120      -4.7990      2.00000
    121      -4.7929      2.00000
    122      -4.7707      2.00000
    123      -4.7589      2.00000
    124      -4.7369      2.00000
    125      -4.7321      2.00000
    126      -4.7246      2.00000
    127      -4.7216      2.00000
    128      -4.7149      2.00000
    129      -4.7033      2.00000
    130      -4.6939      2.00000
    131      -4.6887      2.00000
    132      -4.3737      2.00000
    133      -4.3550      2.00000
    134      -4.3430      2.00000
    135      -4.3369      2.00000
    136      -4.3300      2.00000
    137      -4.1164      2.00000
    138      -4.1083      2.00000
    139      -4.0837      2.00000
    140      -4.0753      2.00000
    141      -4.0165      2.00000
    142      -4.0031      2.00000
    143      -3.9263      2.00000
    144      -3.8099      2.00000
    145      -3.7553      2.00000
    146      -3.7265      2.00000
    147      -3.7123      2.00000
    148      -3.6269      2.00000
    149      -3.6249      2.00000
    150      -3.3436      2.00000
    151      -3.3382      2.00000
    152      -3.3211      2.00000
    153      -3.3179      2.00000
    154      -3.2956      2.00000
    155      -3.2936      2.00000
    156      -3.2851      2.00000
    157      -3.2781      2.00000
    158      -3.2694      2.00000
    159      -3.2578      2.00000
    160      -3.2260      2.00000
    161      -3.2100      2.00000
    162      -3.2056      2.00000
    163      -3.2045      2.00000
    164      -2.9342      2.00000
    165      -2.9242      2.00000
    166      -2.8875      2.00000
    167      -2.8782      2.00000
    168      -2.8557      2.00000
    169      -2.8452      2.00000
    170      -2.8382      2.00000
    171      -2.8232      2.00000
    172      -2.6853      2.00000
    173      -2.6485      2.00000
    174      -2.6377      2.00000
    175      -2.6276      2.00000
    176      -2.6140      2.00000
    177      -2.5564      2.00000
    178      -2.5507      2.00000
    179      -2.5081      2.00000
    180      -2.4797      2.00000
    181      -2.4712      2.00000
    182      -2.4533      2.00000
    183      -2.4378      2.00000
    184      -2.4244      2.00000
    185      -2.4093      2.00000
    186      -2.4036      2.00000
    187      -2.4020      2.00000
    188      -2.3951      2.00000
    189      -2.3766      2.00000
    190      -2.3735      2.00000
    191      -2.3677      2.00000
    192      -2.2807      2.00000
    193      -2.2768      2.00000
    194      -2.2764      2.00000
    195      -2.2468      2.00000
    196      -2.2354      2.00000
    197      -2.1329      2.00000
    198      -2.1323      2.00000
    199      -2.0810      2.00000
    200      -2.0781      2.00000
    201      -2.0078      2.00000
    202      -2.0003      2.00000
    203      -1.9949      2.00000
    204      -1.9890      2.00000
    205      -1.9858      2.00000
    206      -1.8964      2.00000
    207      -1.8828      2.00000
    208      -1.8791      2.00000
    209      -1.8738      2.00000
    210      -1.8660      2.00000
    211      -1.8227      2.00000
    212      -1.8153      2.00000
    213      -1.8140      2.00000
    214      -1.7098      2.00000
    215      -1.7015      2.00000
    216      -1.6978      2.00000
    217      -1.6420      2.00000
    218      -1.6080      2.00000
    219      -1.5019      2.00000
    220      -1.5007      2.00000
    221      -1.3431      2.00000
    222      -1.3363      2.00000
    223      -1.3347      2.00000
    224      -1.3083      2.00000
    225      -1.3074      2.00000
    226      -1.3038      2.00000
    227      -1.2622      2.00000
    228      -1.1353      2.00000
    229      -1.1339      2.00000
    230      -1.1233      2.00000
    231      -1.1207      2.00000
    232      -1.1159      2.00000
    233      -1.1149      2.00000
    234      -1.1036      2.00000
    235      -1.0967      2.00000
    236      -1.0907      2.00000
    237      -1.0817      2.00000
    238      -0.9783      2.00000
    239      -0.9584      2.00000
    240      -0.9519      2.00000
    241      -0.9466      2.00000
    242      -0.9323      2.00000
    243      -0.8654      2.00000
    244      -0.8485      2.00000
    245      -0.8462      2.00000
    246      -0.6948      2.00000
    247      -0.5863      2.00000
    248      -0.5562      2.00000
    249      -0.5496      2.00000
    250      -0.5085      2.00000
    251      -0.5026      2.00000
    252      -0.4814      2.00000
    253      -0.4792      2.00000
    254      -0.4788      2.00000
    255      -0.4764      2.00000
    256      -0.4755      2.00000
    257      -0.4500      2.00000
    258      -0.4192      2.00000
    259      -0.3658      2.00000
    260      -0.3616      2.00000
    261      -0.3212      2.00000
    262      -0.3099      2.00000
    263      -0.2951      2.00000
    264      -0.2841      2.00000
    265      -0.1637      2.00000
    266      -0.1515      2.00000
    267      -0.0822      2.00000
    268      -0.0615      2.00000
    269      -0.0092      2.00000
    270       0.0195      2.00000
    271       0.0313      2.00000
    272       0.0386      2.00000
    273       0.0522      2.00000
    274       0.0609      2.00000
    275       0.1464      2.00000
    276       0.1498      2.00000
    277       0.2036      2.00000
    278       0.2164      2.00000
    279       0.3014      2.00000
    280       0.3028      2.00000
    281       0.3810      2.00000
    282       0.3851      2.00000
    283       0.4527      2.00000
    284       0.4555      2.00000
    285       0.4884      2.00000
    286       0.4943      2.00000
    287       0.5127      2.00000
    288       0.6148      2.00000
    289       0.6350      2.00000
    290       0.6527      2.00000
    291       0.6601      2.00000
    292       0.6759      2.00000
    293       0.8733      2.00000
    294       0.9618      2.00000
    295       1.2630      2.00000
    296       1.3882      2.00000
    297       1.7070      2.00186
    298       2.0618      1.96618
    299       2.2580      0.65763
    300       2.4211     -0.05456
    301       2.4261     -0.05871
    302       2.4336     -0.06366
    303       2.4372     -0.06555
    304       2.4886     -0.06627
    305       2.4923     -0.06506
    306       2.5115     -0.05756
    307       2.6582     -0.00772
    308       2.8029     -0.00027
    309       2.8118     -0.00021
    310       2.8951     -0.00002
    311       3.0665     -0.00000
    312       3.0717     -0.00000
    313       3.1230     -0.00000
    314       3.1259     -0.00000
    315       3.1900     -0.00000
    316       3.2107     -0.00000
    317       3.2159     -0.00000
    318       3.2585     -0.00000
    319       3.2611     -0.00000
    320       3.2671     -0.00000
    321       3.2687     -0.00000
    322       3.2826     -0.00000
    323       3.2917     -0.00000
    324       3.3065     -0.00000
    325       3.3154     -0.00000
    326       3.3572     -0.00000
    327       3.3602     -0.00000
    328       3.3735     -0.00000
    329       3.4509     -0.00000
    330       3.4511     -0.00000
    331       3.4532     -0.00000
    332       3.4553     -0.00000
    333       3.5055     -0.00000
    334       3.5165     -0.00000
    335       3.5272     -0.00000
    336       3.5321     -0.00000
    337       3.5364     -0.00000
    338       3.5395     -0.00000
    339       3.5434     -0.00000
    340       3.5637     -0.00000
    341       3.5710     -0.00000
    342       3.8354     -0.00000
    343       3.8410     -0.00000
    344       3.9359     -0.00000
    345       4.0137     -0.00000
    346       4.0159     -0.00000
    347       4.0223     -0.00000
    348       4.0246     -0.00000
    349       4.0533     -0.00000
    350       4.0571     -0.00000
    351       4.0930     -0.00000
    352       4.1074     -0.00000
    353       4.1192     -0.00000
    354       4.1267     -0.00000
    355       4.3154     -0.00000
    356       4.3194     -0.00000
    357       4.3230     -0.00000
    358       4.3277     -0.00000
    359       4.3318     -0.00000
    360       4.3445     -0.00000
    361       4.4223     -0.00000
    362       4.4330     -0.00000
    363       4.4723     -0.00000
    364       4.4796     -0.00000
    365       4.4815     -0.00000
    366       4.5430     -0.00000
    367       4.7032     -0.00000
    368       4.7049     -0.00000
    369       4.7119     -0.00000
    370       4.7166     -0.00000
    371       4.7951     -0.00000
    372       4.7987     -0.00000
    373       4.8085     -0.00000
    374       4.8837     -0.00000
    375       4.9422     -0.00000
    376       4.9447     -0.00000
    377       4.9672     -0.00000
    378       4.9750     -0.00000
    379       4.9809     -0.00000
    380       4.9840     -0.00000
    381       5.0068     -0.00000
    382       5.0114     -0.00000
    383       5.0575     -0.00000
    384       5.0602     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.2413      2.00000
      2     -19.2132      2.00000
      3     -19.2096      2.00000
      4     -19.1824      2.00000
      5     -19.1804      2.00000
      6     -19.1655      2.00000
      7     -19.1653      2.00000
      8     -19.1603      2.00000
      9     -19.1362      2.00000
     10     -19.1340      2.00000
     11     -19.1254      2.00000
     12     -19.1035      2.00000
     13     -18.8630      2.00000
     14     -18.8412      2.00000
     15     -18.8398      2.00000
     16     -18.8234      2.00000
     17     -18.7980      2.00000
     18     -18.7864      2.00000
     19     -18.7847      2.00000
     20     -18.7703      2.00000
     21     -18.7694      2.00000
     22     -18.7570      2.00000
     23     -18.7372      2.00000
     24     -18.7204      2.00000
     25     -15.3229      2.00000
     26     -15.1244      2.00000
     27     -10.4340      2.00000
     28     -10.3829      2.00000
     29      -9.7655      2.00000
     30      -9.7626      2.00000
     31      -9.4613      2.00000
     32      -9.4472      2.00000
     33      -9.3284      2.00000
     34      -9.3241      2.00000
     35      -9.3240      2.00000
     36      -9.3210      2.00000
     37      -9.0699      2.00000
     38      -9.0536      2.00000
     39      -9.0495      2.00000
     40      -9.0411      2.00000
     41      -9.0361      2.00000
     42      -9.0140      2.00000
     43      -8.8321      2.00000
     44      -8.7332      2.00000
     45      -8.7062      2.00000
     46      -8.7026      2.00000
     47      -8.6887      2.00000
     48      -8.5349      2.00000
     49      -8.5155      2.00000
     50      -8.3556      2.00000
     51      -8.3360      2.00000
     52      -8.3340      2.00000
     53      -8.3206      2.00000
     54      -8.2039      2.00000
     55      -8.0585      2.00000
     56      -8.0553      2.00000
     57      -8.0534      2.00000
     58      -8.0514      2.00000
     59      -7.9995      2.00000
     60      -7.9974      2.00000
     61      -7.9820      2.00000
     62      -7.9742      2.00000
     63      -7.9571      2.00000
     64      -7.9426      2.00000
     65      -7.7269      2.00000
     66      -7.7211      2.00000
     67      -7.7192      2.00000
     68      -7.7179      2.00000
     69      -7.6787      2.00000
     70      -7.6677      2.00000
     71      -7.6550      2.00000
     72      -7.6500      2.00000
     73      -7.2915      2.00000
     74      -7.2733      2.00000
     75      -7.2609      2.00000
     76      -7.2137      2.00000
     77      -7.2098      2.00000
     78      -7.1885      2.00000
     79      -7.1745      2.00000
     80      -7.1711      2.00000
     81      -7.1601      2.00000
     82      -7.1442      2.00000
     83      -7.1396      2.00000
     84      -7.1163      2.00000
     85      -7.1145      2.00000
     86      -7.0724      2.00000
     87      -6.5733      2.00000
     88      -6.5705      2.00000
     89      -6.5620      2.00000
     90      -6.5454      2.00000
     91      -6.1110      2.00000
     92      -6.1050      2.00000
     93      -6.0417      2.00000
     94      -6.0306      2.00000
     95      -6.0247      2.00000
     96      -6.0076      2.00000
     97      -5.9890      2.00000
     98      -5.9651      2.00000
     99      -5.9550      2.00000
    100      -5.9317      2.00000
    101      -5.9192      2.00000
    102      -5.9102      2.00000
    103      -5.8950      2.00000
    104      -5.4673      2.00000
    105      -5.4566      2.00000
    106      -5.3429      2.00000
    107      -5.3325      2.00000
    108      -5.2851      2.00000
    109      -5.2726      2.00000
    110      -5.0243      2.00000
    111      -5.0218      2.00000
    112      -5.0188      2.00000
    113      -5.0161      2.00000
    114      -4.8115      2.00000
    115      -4.8089      2.00000
    116      -4.8085      2.00000
    117      -4.8019      2.00000
    118      -4.7509      2.00000
    119      -4.7208      2.00000
    120      -4.7190      2.00000
    121      -4.5637      2.00000
    122      -4.5546      2.00000
    123      -4.5434      2.00000
    124      -4.5370      2.00000
    125      -4.3634      2.00000
    126      -4.3579      2.00000
    127      -4.3472      2.00000
    128      -4.3421      2.00000
    129      -4.2606      2.00000
    130      -4.2452      2.00000
    131      -4.2422      2.00000
    132      -4.2373      2.00000
    133      -4.1377      2.00000
    134      -4.0913      2.00000
    135      -4.0855      2.00000
    136      -4.0760      2.00000
    137      -3.9274      2.00000
    138      -3.8802      2.00000
    139      -3.8676      2.00000
    140      -3.8472      2.00000
    141      -3.8298      2.00000
    142      -3.8093      2.00000
    143      -3.5902      2.00000
    144      -3.5644      2.00000
    145      -3.5377      2.00000
    146      -3.5169      2.00000
    147      -3.5036      2.00000
    148      -3.5020      2.00000
    149      -3.2901      2.00000
    150      -3.2266      2.00000
    151      -3.2202      2.00000
    152      -3.2077      2.00000
    153      -3.1997      2.00000
    154      -3.1074      2.00000
    155      -3.0915      2.00000
    156      -3.0844      2.00000
    157      -3.0718      2.00000
    158      -3.0203      2.00000
    159      -3.0162      2.00000
    160      -3.0017      2.00000
    161      -3.0000      2.00000
    162      -2.9956      2.00000
    163      -2.9878      2.00000
    164      -2.9777      2.00000
    165      -2.9653      2.00000
    166      -2.9416      2.00000
    167      -2.9409      2.00000
    168      -2.9342      2.00000
    169      -2.9208      2.00000
    170      -2.9160      2.00000
    171      -2.9100      2.00000
    172      -2.8993      2.00000
    173      -2.8958      2.00000
    174      -2.8866      2.00000
    175      -2.8802      2.00000
    176      -2.7734      2.00000
    177      -2.7486      2.00000
    178      -2.6907      2.00000
    179      -2.6589      2.00000
    180      -2.6452      2.00000
    181      -2.6397      2.00000
    182      -2.5545      2.00000
    183      -2.5407      2.00000
    184      -2.5083      2.00000
    185      -2.4951      2.00000
    186      -2.3781      2.00000
    187      -2.3694      2.00000
    188      -2.3571      2.00000
    189      -2.3534      2.00000
    190      -2.3389      2.00000
    191      -2.3351      2.00000
    192      -2.3329      2.00000
    193      -2.3270      2.00000
    194      -2.2087      2.00000
    195      -2.1934      2.00000
    196      -2.1852      2.00000
    197      -2.1712      2.00000
    198      -2.1668      2.00000
    199      -2.1562      2.00000
    200      -2.1549      2.00000
    201      -2.1486      2.00000
    202      -2.1333      2.00000
    203      -2.1251      2.00000
    204      -2.1202      2.00000
    205      -2.1040      2.00000
    206      -2.0872      2.00000
    207      -2.0838      2.00000
    208      -1.9683      2.00000
    209      -1.9582      2.00000
    210      -1.9260      2.00000
    211      -1.9150      2.00000
    212      -1.8978      2.00000
    213      -1.8939      2.00000
    214      -1.8852      2.00000
    215      -1.8238      2.00000
    216      -1.7623      2.00000
    217      -1.7388      2.00000
    218      -1.7151      2.00000
    219      -1.7071      2.00000
    220      -1.6781      2.00000
    221      -1.6733      2.00000
    222      -1.6533      2.00000
    223      -1.6439      2.00000
    224      -1.6362      2.00000
    225      -1.6350      2.00000
    226      -1.6335      2.00000
    227      -1.6310      2.00000
    228      -1.6074      2.00000
    229      -1.5198      2.00000
    230      -1.5088      2.00000
    231      -1.5025      2.00000
    232      -1.4983      2.00000
    233      -1.3715      2.00000
    234      -1.3657      2.00000
    235      -1.3359      2.00000
    236      -1.2527      2.00000
    237      -1.2449      2.00000
    238      -1.2229      2.00000
    239      -1.2129      2.00000
    240      -1.1674      2.00000
    241      -1.1601      2.00000
    242      -1.0553      2.00000
    243      -1.0514      2.00000
    244      -1.0428      2.00000
    245      -1.0360      2.00000
    246      -1.0295      2.00000
    247      -1.0257      2.00000
    248      -1.0237      2.00000
    249      -1.0213      2.00000
    250      -1.0125      2.00000
    251      -1.0099      2.00000
    252      -0.8630      2.00000
    253      -0.6756      2.00000
    254      -0.6489      2.00000
    255      -0.6263      2.00000
    256      -0.6240      2.00000
    257      -0.6226      2.00000
    258      -0.6224      2.00000
    259      -0.5715      2.00000
    260      -0.5710      2.00000
    261      -0.5641      2.00000
    262      -0.5595      2.00000
    263      -0.5592      2.00000
    264      -0.5538      2.00000
    265      -0.5476      2.00000
    266      -0.5458      2.00000
    267      -0.4263      2.00000
    268      -0.4122      2.00000
    269      -0.3240      2.00000
    270      -0.3152      2.00000
    271      -0.3037      2.00000
    272      -0.2903      2.00000
    273      -0.2047      2.00000
    274      -0.1802      2.00000
    275      -0.1502      2.00000
    276      -0.1364      2.00000
    277      -0.1135      2.00000
    278      -0.0998      2.00000
    279      -0.0181      2.00000
    280      -0.0085      2.00000
    281       0.0136      2.00000
    282       0.0187      2.00000
    283       0.0224      2.00000
    284       0.0283      2.00000
    285       0.0326      2.00000
    286       0.0416      2.00000
    287       0.3990      2.00000
    288       0.4073      2.00000
    289       0.4186      2.00000
    290       0.4227      2.00000
    291       0.5384      2.00000
    292       0.5435      2.00000
    293       0.5444      2.00000
    294       0.5446      2.00000
    295       0.5791      2.00000
    296       0.5881      2.00000
    297       1.7039      2.00173
    298       2.0656      1.95544
    299       2.4452     -0.06861
    300       2.4575     -0.07078
    301       2.7218     -0.00206
    302       2.7283     -0.00178
    303       2.9697     -0.00000
    304       2.9954     -0.00000
    305       3.2249     -0.00000
    306       3.2310     -0.00000
    307       3.2667     -0.00000
    308       3.2700     -0.00000
    309       3.2745     -0.00000
    310       3.2774     -0.00000
    311       3.3879     -0.00000
    312       3.3895     -0.00000
    313       3.3907     -0.00000
    314       3.3949     -0.00000
    315       3.5817     -0.00000
    316       3.5866     -0.00000
    317       3.5878     -0.00000
    318       3.5923     -0.00000
    319       3.6000     -0.00000
    320       3.6020     -0.00000
    321       3.6070     -0.00000
    322       3.6085     -0.00000
    323       3.6192     -0.00000
    324       3.6209     -0.00000
    325       3.7437     -0.00000
    326       3.7554     -0.00000
    327       3.7758     -0.00000
    328       3.7814     -0.00000
    329       4.0517     -0.00000
    330       4.0540     -0.00000
    331       4.0629     -0.00000
    332       4.0689     -0.00000
    333       4.1427     -0.00000
    334       4.1667     -0.00000
    335       4.1752     -0.00000
    336       4.1768     -0.00000
    337       4.1790     -0.00000
    338       4.1845     -0.00000
    339       4.3965     -0.00000
    340       4.4081     -0.00000
    341       4.4109     -0.00000
    342       4.4158     -0.00000
    343       4.4280     -0.00000
    344       4.4305     -0.00000
    345       4.4334     -0.00000
    346       4.4398     -0.00000
    347       4.4454     -0.00000
    348       4.4511     -0.00000
    349       4.5499     -0.00000
    350       4.5630     -0.00000
    351       4.5686     -0.00000
    352       4.5823     -0.00000
    353       4.5968     -0.00000
    354       4.6033     -0.00000
    355       4.7850     -0.00000
    356       4.7935     -0.00000
    357       4.7951     -0.00000
    358       4.8005     -0.00000
    359       4.9188     -0.00000
    360       4.9232     -0.00000
    361       4.9507     -0.00000
    362       4.9521     -0.00000
    363       4.9532     -0.00000
    364       4.9551     -0.00000
    365       4.9576     -0.00000
    366       4.9641     -0.00000
    367       5.0266     -0.00000
    368       5.0446     -0.00000
    369       5.0815     -0.00000
    370       5.0835     -0.00000
    371       5.0908     -0.00000
    372       5.0930     -0.00000
    373       5.2454     -0.00000
    374       5.2495     -0.00000
    375       5.2972     -0.00000
    376       5.3086     -0.00000
    377       5.3131     -0.00000
    378       5.3177     -0.00000
    379       5.3193     -0.00000
    380       5.3261     -0.00000
    381       5.3294     -0.00000
    382       5.3332     -0.00000
    383       5.6072     -0.00000
    384       5.6094     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.937  26.423  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.423  36.874  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.935   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.935  -0.000
 -0.000  -0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.935
 -0.000  -0.000   7.935   0.000  -0.000  14.804   0.000  -0.000
 -0.000  -0.000   0.000   7.935  -0.000   0.000  14.805  -0.000
 -0.000  -0.000  -0.000  -0.000   7.935  -0.000  -0.000  14.804
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.003  -0.000  -0.001   0.001  -0.000
 -2.059   0.881   0.002  -0.001   0.001   0.000   0.000  -0.000
  0.001   0.002   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.892   0.001   0.000  -0.648  -0.000
 -0.000   0.001   0.000   0.001   2.934  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22183.23762-32297.01032 22899.88094    68.14249   -64.64390    97.87075
  Hartree 29161.50450-23508.39318 28919.45920    39.29588   -44.83214    66.68579
  E(xc)   -2174.83515 -2174.85520 -2170.97817     0.12059    -0.11181     0.07785
  Local  -58791.95022 48330.49610-59170.65795  -101.98060   104.22374  -161.36651
  n-local  2977.34007  2980.29177  2976.39999     0.76648     0.39524     0.83146
  augment  -398.20475  -388.27161  -396.80753    -0.27057     0.25113    -0.13345
  Kinetic  6778.89078  6763.46752  6638.72338    -5.95501     5.33435    -3.58024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -1.6661530    -31.9239077    -41.6291388      0.1192644      0.6166059      0.3856411
  in kB       -0.7390494    -14.1603721    -18.4652863      0.0529017      0.2735056      0.1710574
  external PRESSURE =     -11.1215693 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
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   -.308E+02 -.498E+03 -.487E+01   0.573E+02 0.520E+03 -.532E+01   -.263E+02 -.217E+02 0.103E+02   -.659E-04 -.120E-03 -.353E-04
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   -.277E+02 -.471E+03 0.574E+02   0.506E+02 0.495E+03 -.704E+02   -.225E+02 -.250E+02 0.131E+02   0.843E-04 0.294E-03 -.115E-03
   -.199E+02 -.472E+03 -.359E+02   0.438E+02 0.495E+03 0.468E+02   -.237E+02 -.236E+02 -.111E+02   0.429E-04 0.420E-03 0.159E-03
   -.248E+02 -.487E+03 -.880E+01   0.492E+02 0.510E+03 -.287E+01   -.241E+02 -.234E+02 0.118E+02   0.125E-05 -.368E-04 -.432E-04
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   0.542E+02 0.103E+03 -.297E+02   -.599E+02 -.105E+03 0.340E+02   0.602E+01 0.193E+01 -.446E+01   -.844E-04 -.323E-04 0.798E-04
   0.543E+02 0.995E+02 0.379E+02   -.616E+02 -.101E+03 -.438E+02   0.646E+01 0.138E+01 0.531E+01   0.118E-03 0.141E-03 0.801E-04
   0.509E+02 0.919E+02 -.401E+02   -.570E+02 -.932E+02 0.454E+02   0.597E+01 0.135E+01 -.514E+01   -.824E-04 -.237E-04 0.303E-04
   0.509E+02 0.923E+02 0.410E+02   -.571E+02 -.935E+02 -.464E+02   0.595E+01 0.115E+01 0.520E+01   -.217E-03 -.690E-04 -.163E-03
   0.496E+02 0.972E+02 -.412E+02   -.554E+02 -.984E+02 0.463E+02   0.576E+01 0.120E+01 -.513E+01   0.189E-03 0.154E-03 -.156E-03
   0.467E+02 0.890E+02 0.375E+02   -.524E+02 -.900E+02 -.430E+02   0.556E+01 0.925E+00 0.540E+01   -.156E-03 0.200E-05 -.167E-03
   0.470E+02 0.893E+02 -.360E+02   -.528E+02 -.901E+02 0.415E+02   0.562E+01 0.782E+00 -.534E+01   0.146E-03 -.260E-04 -.135E-03
   0.455E+02 0.910E+02 0.430E+02   -.514E+02 -.917E+02 -.490E+02   0.552E+01 0.608E+00 0.575E+01   -.801E-04 0.125E-03 -.745E-04
   0.462E+02 0.885E+02 -.419E+02   -.515E+02 -.894E+02 0.470E+02   0.538E+01 0.923E+00 -.524E+01   0.304E-03 0.175E-05 -.316E-03
   0.436E+02 0.861E+02 0.492E+02   -.493E+02 -.868E+02 -.552E+02   0.530E+01 0.675E+00 0.586E+01   0.191E-04 -.437E-04 0.299E-04
   0.470E+02 0.940E+02 -.408E+02   -.525E+02 -.949E+02 0.459E+02   0.546E+01 0.883E+00 -.522E+01   0.716E-04 0.140E-03 -.541E-04
   0.465E+02 0.875E+02 0.390E+02   -.521E+02 -.884E+02 -.445E+02   0.546E+01 0.848E+00 0.549E+01   -.585E-04 0.531E-05 -.106E-03
   0.534E+02 -.100E+03 0.404E+02   -.596E+02 0.102E+03 -.452E+02   0.612E+01 -.162E+01 0.474E+01   -.262E-03 0.120E-04 -.172E-03
   0.490E+02 -.853E+02 -.348E+02   -.548E+02 0.864E+02 0.400E+02   0.577E+01 -.104E+01 -.513E+01   -.212E-03 0.725E-04 0.179E-03
   0.516E+02 -.864E+02 0.381E+02   -.575E+02 0.879E+02 -.430E+02   0.600E+01 -.148E+01 0.485E+01   -.952E-04 0.555E-04 -.740E-04
   0.485E+02 -.904E+02 -.459E+02   -.544E+02 0.915E+02 0.512E+02   0.576E+01 -.105E+01 -.527E+01   -.105E-03 -.386E-04 0.733E-04
   0.478E+02 -.901E+02 0.331E+02   -.534E+02 0.911E+02 -.382E+02   0.559E+01 -.964E+00 0.517E+01   0.101E-03 -.732E-04 0.717E-04
   0.492E+02 -.956E+02 -.353E+02   -.550E+02 0.967E+02 0.405E+02   0.573E+01 -.105E+01 -.517E+01   -.922E-04 -.452E-04 0.784E-04
   0.471E+02 -.904E+02 0.438E+02   -.525E+02 0.912E+02 -.488E+02   0.549E+01 -.752E+00 0.518E+01   0.933E-04 -.242E-04 0.105E-03
   0.435E+02 -.754E+02 -.425E+02   -.489E+02 0.759E+02 0.484E+02   0.517E+01 -.422E+00 -.584E+01   0.137E-03 0.553E-04 -.143E-03
   0.454E+02 -.799E+02 0.417E+02   -.507E+02 0.806E+02 -.470E+02   0.527E+01 -.620E+00 0.542E+01   0.210E-03 0.550E-04 0.231E-03
   0.461E+02 -.852E+02 -.498E+02   -.516E+02 0.859E+02 0.554E+02   0.537E+01 -.704E+00 -.559E+01   -.192E-04 -.382E-04 0.124E-04
   0.464E+02 -.890E+02 0.339E+02   -.516E+02 0.898E+02 -.389E+02   0.534E+01 -.763E+00 0.520E+01   0.151E-03 -.774E-04 0.118E-03
   0.448E+02 -.924E+02 -.402E+02   -.503E+02 0.932E+02 0.457E+02   0.532E+01 -.825E+00 -.559E+01   0.567E-04 -.541E-04 -.300E-04
   0.703E+01 -.407E+02 0.104E+02   -.734E+01 0.453E+02 -.133E+02   0.453E+00 -.465E+01 0.299E+01   -.161E-04 0.134E-03 -.139E-03
   0.557E+02 -.108E+02 -.519E+02   -.606E+02 0.104E+02 0.547E+02   0.476E+01 0.637E+00 -.271E+01   -.241E-04 0.238E-04 -.183E-03
   -.434E+02 -.141E+02 -.621E+02   0.475E+02 0.149E+02 0.660E+02   -.400E+01 -.620E+00 -.377E+01   -.112E-04 0.599E-04 -.192E-03
   -.397E+02 -.194E+02 -.588E+02   0.436E+02 0.177E+02 0.626E+02   -.385E+01 0.149E+01 -.364E+01   -.302E-04 -.180E-03 -.133E-03
   0.568E+02 -.322E+02 -.510E+02   -.615E+02 0.331E+02 0.538E+02   0.457E+01 -.112E+01 -.277E+01   -.107E-04 -.160E-03 -.143E-03
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   0.886E+00 -.381E+02 -.168E+02   -.242E+00 0.434E+02 0.207E+02   -.353E+00 -.475E+01 -.348E+01   -.222E-04 0.135E-03 -.539E-05
   -.282E+02 -.120E+02 0.701E+02   0.311E+02 0.129E+02 -.749E+02   -.274E+01 -.803E+00 0.469E+01   0.229E-04 0.836E-04 0.361E-04
   0.625E+02 -.905E+01 0.336E+02   -.668E+02 0.893E+01 -.348E+02   0.490E+01 0.411E+00 0.130E+01   -.120E-03 0.608E-04 0.148E-04
   0.639E+02 -.295E+02 0.351E+02   -.681E+02 0.302E+02 -.362E+02   0.480E+01 -.113E+01 0.126E+01   -.114E-03 -.563E-04 0.139E-04
   -.247E+02 -.199E+02 0.721E+02   0.274E+02 0.189E+02 -.768E+02   -.261E+01 0.891E+00 0.471E+01   0.736E-05 -.887E-04 0.229E-04
   0.952E+01 0.517E+01 -.112E+02   -.960E+01 -.106E+02 0.147E+02   0.301E+00 0.497E+01 -.314E+01   -.350E-04 -.988E-04 0.116E-05
   -.376E+02 -.259E+02 0.241E+01   0.393E+02 0.282E+02 -.245E+01   -.186E+01 -.237E+01 0.436E-01   0.959E-04 0.714E-04 -.960E-04
   -.341E+02 -.109E+02 0.483E+01   0.355E+02 0.843E+01 -.503E+01   -.157E+01 0.254E+01 0.204E+00   0.819E-04 -.103E-03 -.697E-04
   -.309E+02 -.965E+02 -.128E+02   0.349E+02 0.966E+02 0.396E+01   -.391E+01 0.630E-01 0.819E+01   -.230E-04 -.364E-03 -.358E-03
   -.401E+02 -.830E+02 0.246E+02   0.466E+02 0.824E+02 -.180E+02   -.633E+01 0.662E+00 -.647E+01   0.315E-04 -.115E-03 -.185E-03
   0.116E+02 -.110E+03 -.124E+03   -.121E+02 0.113E+03 0.126E+03   0.379E+00 -.285E+01 -.233E+01   -.139E-03 0.419E-03 -.480E-03
   0.307E+02 -.441E+02 -.113E+03   -.316E+02 0.414E+02 0.115E+03   0.754E+00 0.291E+01 -.214E+01   -.187E-03 -.844E-03 -.254E-03
   0.285E+02 -.999E+02 0.108E+03   -.299E+02 0.102E+03 -.110E+03   0.349E+00 -.342E+01 0.160E+01   -.160E-03 0.510E-03 -.491E-04
   0.461E+02 -.377E+02 0.119E+03   -.477E+02 0.355E+02 -.121E+03   0.853E+00 0.323E+01 0.183E+01   -.225E-03 -.517E-03 -.597E-04
 -----------------------------------------------------------------------------------------------
   0.494E+03 0.495E+01 -.717E+00   0.156E-12 -.117E-11 -.355E-12   -.494E+03 -.479E+01 0.766E+00   -.593E-03 -.213E-02 -.296E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.003009     -0.008523      0.047268
      0.00000     12.39458      3.05075        -0.005281      0.016309     -0.045328
      1.93346     10.46111      5.78509        -0.006662     -0.012823     -0.047705
      1.93346     12.39458      1.68358        -0.005401      0.016090      0.041805
      0.02377     18.19987      4.44377        -0.013683      0.383170     -0.422565
      0.02373      4.64499      3.01845        -0.014766     -0.227325      0.328744
      1.95736     18.20078      5.76871         0.035602      0.313263      0.406999
      1.96116      4.65565      1.70329        -0.017507     -0.364244     -0.522808
     -0.02732      6.56849      4.40074         0.017157      0.230814      0.143433
     -0.02452     16.27932      3.06065         0.036387     -0.230176     -0.086665
      1.90143      6.58439      5.80182         0.087181      0.034803     -0.187558
      1.90274     16.26966      1.66518         0.093026     -0.071579      0.151897
      0.00000     14.32804      4.41792        -0.020555      0.050512      0.004377
      0.00000      8.52765      3.05075        -0.029354     -0.054546     -0.006751
      1.93346     14.32804      5.78509        -0.018043     -0.004407     -0.046874
      1.93346      8.52765      1.68358        -0.016644      0.017183      0.047246
      0.00000     10.46111      9.88659        -0.008151     -0.017384      0.043456
      0.00000     12.39458      8.51942        -0.003477      0.015746     -0.042484
      1.93346     10.46111     11.25376        -0.006410     -0.016717     -0.042957
      1.93346     12.39458      7.15225        -0.005829      0.013091      0.040982
      0.02315     18.21264      9.90573        -0.057225      0.328595     -0.509835
      0.01287      4.64296      8.49688        -0.041341     -0.391558      0.504418
      1.95512     18.21308     11.22952        -0.058553      0.337454      0.472300
      1.94401      4.64145      7.17050        -0.054615     -0.354294     -0.483994
     -0.02437      6.57831      9.87012         0.023180      0.124877      0.161225
     -0.02369     16.26935      8.53834         0.025641     -0.049864     -0.200966
      1.90806      6.57782     11.26961         0.042032      0.098379     -0.161557
      1.91410     16.26539      7.14687         0.039538     -0.041610      0.170185
      0.00000     14.32804      9.88659        -0.027635     -0.037291      0.060950
      0.00000      8.52765      8.51942        -0.018691     -0.005670     -0.016022
      1.93346     14.32804     11.25376        -0.016571      0.006945     -0.055974
      1.93346      8.52765      7.15225        -0.039136      0.021958      0.052048
      0.00000     10.46111     15.35526        -0.006380     -0.017973      0.051716
      0.00000     12.39458     13.98809        -0.008927      0.019795     -0.044281
      1.93346     10.46111      0.31642        -0.005554     -0.002285     -0.043897
      1.93346     12.39458     12.62092        -0.005499      0.013340      0.053878
      0.01659     18.20573     15.37595        -0.064111      0.300739     -0.454912
      0.01224      4.63871     13.96150        -0.076606     -0.323978      0.502436
      1.94966     18.20787      0.29397        -0.068015      0.323578      0.422632
      1.94546      4.63786     12.64227        -0.052285     -0.318568     -0.449493
     -0.02336      6.57853     15.33538         0.023181      0.074654      0.185989
     -0.02151     16.27046     13.99873         0.027582     -0.057814     -0.166991
      1.91370      6.59142      0.32360         0.025444      0.009380     -0.180788
      1.91344     16.27432     12.60187         0.015106     -0.090140      0.189039
      0.00000     14.32804     15.35526        -0.018547     -0.022367      0.028502
      0.00000      8.52765     13.98809        -0.028680     -0.000706     -0.039762
      1.93346     14.32804      0.31642        -0.043214     -0.004950     -0.080671
      1.93346      8.52765     12.62092        -0.024731     -0.037286      0.046425
      3.86693     10.46111      4.41792        -0.007865     -0.002653      0.033584
      3.86693     12.39458      3.05075        -0.006293      0.008639     -0.031361
      5.80039     10.46111      5.78509        -0.008018     -0.016009     -0.062225
      5.80039     12.39458      1.68358        -0.006957      0.015858      0.055056
      3.88176     18.19830      4.42460        -0.064888      0.279530     -0.509994
      3.89101      4.64296      3.03909        -0.151519     -0.305726      0.521276
      5.81717     18.21402      5.74501        -0.194975      0.339209      0.487884
      5.82094      4.62092      1.71191        -0.186759     -0.313003     -0.513548
      3.84699      6.58921      4.41312        -0.004834      0.002993      0.142542
      3.84480     16.25302      3.05051         0.005456      0.077629     -0.121190
      5.78557      6.57749      5.81109        -0.062425      0.031645     -0.202894
      5.78519     16.27037      1.66238        -0.066718     -0.055779      0.179372
      3.86693     14.32804      4.41792        -0.017059     -0.041747      0.051741
      3.86693      8.52765      3.05075        -0.008067      0.002482     -0.029021
      5.80039     14.32804      5.78509        -0.007047      0.000557     -0.067546
      5.80039      8.52765      1.68358        -0.009211     -0.060303      0.031864
      3.86693     10.46111      9.88659        -0.006158     -0.013725      0.043734
      3.86693     12.39458      8.51942        -0.007361      0.015611     -0.046514
      5.80039     10.46111     11.25376        -0.004595     -0.020082     -0.049475
      5.80039     12.39458      7.15225        -0.007643      0.017725      0.057289
      3.88507     18.22116      9.90307        -0.083574      0.297213     -0.535714
      3.87363      4.63514      8.50143        -0.066651     -0.295903      0.473099
      5.81881     18.22471     11.22119        -0.097062      0.351453      0.497654
      5.81075      4.63173      7.18254        -0.125223     -0.381667     -0.504635
      3.84251      6.57682      9.87054         0.005056      0.105977      0.168662
      3.85418     16.26981      8.54077        -0.009724     -0.007146     -0.231658
      5.77738      6.57696     11.26943         0.001377      0.092357     -0.168111
      5.78329     16.27778      7.12839         0.001184     -0.060441      0.218943
      3.86693     14.32804      9.88659         0.003769     -0.037055      0.072537
      3.86693      8.52765      8.51942        -0.020061     -0.045035     -0.027393
      5.80039     14.32804     11.25376        -0.014352      0.005233     -0.052147
      5.80039      8.52765      7.15225         0.006139      0.010612      0.068932
      3.86693     10.46111     15.35526        -0.007480     -0.016883      0.053403
      3.86693     12.39458     13.98809        -0.005104      0.014961     -0.042834
      5.80039     10.46111      0.31642        -0.007416     -0.013308     -0.064476
      5.80039     12.39458     12.62092        -0.004477      0.018828      0.062249
      3.88390     18.21115     15.37547        -0.087859      0.269999     -0.449383
      3.88001      4.63260     13.96357        -0.085610     -0.275927      0.500627
      5.81731     18.20816      0.29257        -0.079049      0.373269      0.427644
      5.81278      4.63627     12.64092        -0.088711     -0.338185     -0.454484
      3.85039      6.57885     15.33283         0.018592      0.046809      0.223655
      3.84780     16.27196     14.00053         0.025185     -0.045075     -0.181604
      5.78417      6.56704      0.33935        -0.032686      0.112634     -0.194982
      5.78161     16.28166     12.59397         0.000480     -0.098630      0.209099
      3.86693     14.32804     15.35526        -0.008778      0.007995      0.043552
      3.86693      8.52765     13.98809         0.005127      0.000678     -0.051839
      5.80039     14.32804      0.31642         0.008060     -0.020341     -0.090774
      5.80039      8.52765     12.62092        -0.018368     -0.023470      0.038112
      7.37773     24.94891      8.61755        -0.069049     -0.080964      0.354166
      0.11348      3.24409      3.96391        -0.187122     -0.091322      0.428177
      2.01764      3.24197      0.74242         0.834161      0.511372      0.510503
      0.07939      3.24411      9.47275         0.316403      0.320912     -0.058657
      1.99840      3.24210      6.19693         0.327307      0.366097      0.088692
      0.06294      3.23719     14.92517         0.084848      0.260647      0.163125
      1.99136      3.23092     11.68584         0.241286      0.296229     -0.145809
      3.90735      3.23530      4.00217         0.314822      0.399095      0.024825
      5.81972      3.20208      0.77030         0.512514      0.408837      0.086743
      3.91600      3.23235      9.46609         0.016571      0.279602      0.329163
      5.83813      3.21537      6.24040         0.362742      0.339631     -0.016086
      3.92587      3.23437     14.93348         0.052347      0.301100      0.267244
      5.84951      3.22383     11.69284         0.208690      0.299906     -0.176675
      0.09600     19.60194      3.48197         0.106522     -0.174735     -0.117776
      2.03619     19.61396      6.72117         0.071022     -0.384042      0.128989
      0.09531     19.60471      8.92368         0.049804     -0.238664     -0.135682
      2.00672     19.62024     12.18925         0.226449     -0.330544      0.108289
      0.06093     19.61100     14.41551         0.016938     -0.266322     -0.288995
      1.99114     19.61485      1.24995         0.168220     -0.292780      0.175390
      3.91670     19.60909      3.46443         0.020580     -0.396076     -0.264846
      5.80800     19.63869      6.67630         0.334751     -0.373744      0.143085
      3.91730     19.62146      8.93135         0.142059     -0.397000     -0.233922
      5.84462     19.63528     12.17563         0.258460     -0.346705      0.179835
      3.92012     19.61447     14.41255        -0.044727     -0.296512     -0.405187
      5.85438     19.62526      1.22985         0.164265     -0.291089      0.240592
      7.06013      3.02384      4.52370         0.267074      0.138032     -0.140963
      1.26876      3.11016      0.14688        -0.756210     -0.133906     -0.628633
      7.06642      3.10640     10.09407        -0.215107     -0.001145      0.179670
      1.25431      3.12848      5.56720        -0.259481     -0.013377     -0.204715
      7.05511      3.11481     15.56500        -0.019112      0.005884     -0.026583
      1.27692      3.14283     11.01067        -0.174108     -0.012881     -0.064422
      3.18399      3.16570      4.67047        -0.128987     -0.042801      0.116640
      5.13239      3.15715      0.07281        -0.375784     -0.075897     -0.260389
      3.19598      3.14133     10.14697         0.101047      0.026695     -0.161436
      5.17187      3.16107      5.52018        -0.359677     -0.038676     -0.121226
      3.20056      3.14886     15.60732         0.033270      0.006497     -0.101315
      5.14639      3.14582     11.00407        -0.153407     -0.018457     -0.015922
      7.05354     19.77591      2.90235        -0.002603     -0.035152     -0.062390
      1.29227     19.71712      7.36297        -0.084937      0.058513      0.073871
      7.06092     19.76209      8.32586         0.031192     -0.027150     -0.003885
      1.27405     19.72320     12.83959        -0.163047      0.027190      0.099412
      7.06019     19.70568     13.75634         0.076862      0.015088      0.092457
      1.25205     19.71970      1.89714        -0.075843     -0.009067      0.035870
      3.18529     19.67745      2.79408         0.098743      0.050171      0.085806
      5.14613     19.66127      7.40698        -0.239395      0.078315      0.056683
      3.21545     19.67176      8.22945        -0.016703      0.059416      0.070026
      5.15228     19.69436     12.87744        -0.180440      0.045547      0.019522
      3.19680     19.68514     13.72929         0.162488      0.018567      0.196052
      5.16607     19.70058      1.93542        -0.163613      0.008628     -0.048488
      6.41806     27.04438     10.46158         0.145572     -0.078857      0.003053
      5.54843     25.99957     11.61087        -0.126559      0.244236      0.105839
      7.29203     26.25305     11.81892         0.168630      0.124309      0.151178
      7.09352     23.42791     11.71627         0.117415     -0.140572      0.119435
      5.40247     23.95529     11.54833        -0.070866     -0.245414      0.055160
      6.10243     22.87183     10.31970         0.190616      0.149621      0.082263
      6.14874     27.16926      7.13734         0.290410      0.450932      0.374741
      6.62053     26.47105      5.55017         0.162363      0.106461     -0.033275
      4.97879     26.21719      6.19815         0.577171      0.288696      0.152392
      4.83899     24.15691      6.13518         0.526552     -0.370789      0.128542
      6.43530     23.72304      5.46369         0.105232     -0.104429      0.021651
      5.86676     22.99798      7.00452         0.222927     -0.491577      0.343476
      0.54066     26.15022      8.59734        -0.167794     -0.009484      0.000469
      0.40133     23.65624      8.51259        -0.181100      0.047180     -0.004574
      6.70503     24.92954     10.25350         0.091810      0.144301     -0.647048
      6.44487     25.05207      7.14295         0.085156      0.054137      0.195983
      6.49786     26.12946     11.06908        -0.121227     -0.340204     -0.425929
      6.32468     23.72499     10.98670        -0.178151      0.166743     -0.386738
      6.06667     26.31000      6.48914        -0.990634     -1.046450     -0.298666
      5.90329     23.90223      6.41510        -0.789421      1.099797     -0.304594
 -----------------------------------------------------------------------------------
    total drift:                                0.014889      0.161470      0.045948


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -901.2985984500 eV

  energy  without entropy=     -901.3885266811  energy(sigma->0) =     -901.32857453
 
 d Force = 0.1259108E+00[-0.442E-02, 0.256E+00]  d Energy = 0.1262133E+00-0.303E-03
 d Force = 0.8538965E+02[ 0.855E+02, 0.853E+02]  d Ewald  = 0.8538542E+02 0.424E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1484210E+00  (-0.4507665E+01)
 number of electron     596.0000134 magnetization 
 augmentation part       -4.8604172 magnetization 

  free energy =  -0.901447014260E+03  energy without entropy=  -0.901541565838E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1512930E+00  (-0.1701095E+00)
 number of electron     596.0000135 magnetization 
 augmentation part       -4.7929315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8316
  0.8316

  free energy =  -0.901598307234E+03  energy without entropy=  -0.901690581441E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.1489863E-02  (-0.3676615E-02)
 number of electron     596.0000136 magnetization 
 augmentation part       -4.7777884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3059
  1.2293  1.3825

  free energy =  -0.901596817371E+03  energy without entropy=  -0.901682151171E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.6494563E-02  (-0.4099870E-02)
 number of electron     596.0000134 magnetization 
 augmentation part       -4.7932363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1716
  2.0433  1.0408  0.4307

  free energy =  -0.901603311935E+03  energy without entropy=  -0.901711766885E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.5057295E-02  (-0.1085507E-02)
 number of electron     596.0000135 magnetization 
 augmentation part       -4.8092619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0661
  2.1827  0.8012  0.8012  0.4794

  free energy =  -0.901598254639E+03  energy without entropy=  -0.901688323945E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2235612E-03  (-0.2372299E-03)
 number of electron     596.0000135 magnetization 
 augmentation part       -4.8076049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1650
  2.4312  1.0399  1.0399  0.9084  0.4055

  free energy =  -0.901598031078E+03  energy without entropy=  -0.901691349242E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1364594E-03  (-0.3117160E-03)
 number of electron     596.0000135 magnetization 
 augmentation part       -4.7983718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1354
  2.4642  1.0636  1.0636  0.9106  0.9106  0.3998

  free energy =  -0.901597894619E+03  energy without entropy=  -0.901687097576E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2861465E-04  (-0.2563859E-04)
 number of electron     596.0000135 magnetization 
 augmentation part       -4.7975462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1656
  2.5090  1.0356  1.0356  1.2016  1.2016  0.7772  0.3984

  free energy =  -0.901597923233E+03  energy without entropy=  -0.901688508779E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1150731E-04  (-0.6441909E-05)
 number of electron     596.0000135 magnetization 
 augmentation part       -4.7980070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2041
  2.6384  1.6497  1.0282  1.0282  1.1230  0.8836  0.8836  0.3980

  free energy =  -0.901597934741E+03  energy without entropy=  -0.901687599426E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.1644099E-04  (-0.2547943E-05)
 number of electron     596.0000135 magnetization 
 augmentation part       -4.7971091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2137
  2.5750  1.6624  0.3979  1.0264  1.0264  1.1017  1.1017  1.1876  0.8441

  free energy =  -0.901597951182E+03  energy without entropy=  -0.901688132076E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(  11)  ---------------------------------------



 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1064245E-04  (-0.9806334E-06)
 number of electron     596.0000135 magnetization 
 augmentation part       -4.7973319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2093
  2.6467  2.1994  1.2505  1.2505  0.9983  0.9983  0.3978  0.8341  0.8341  0.6831

  free energy =  -0.901597961824E+03  energy without entropy=  -0.901687530898E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(  12)  ---------------------------------------



 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.6708840E-05  (-0.5035601E-06)
 number of electron     596.0000135 magnetization 
 augmentation part       -4.7973319 magnetization 

  free energy =  -0.901597968533E+03  energy without entropy=  -0.901687916350E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6828       2 -87.6832       3 -87.6799       4 -87.6829       5 -87.9971
       6 -88.0127       7 -87.9831       8 -87.9852       9 -87.6604      10 -87.6516
      11 -87.6490      12 -87.6397      13 -87.6957      14 -87.6985      15 -87.6963
      16 -87.6962      17 -87.6803      18 -87.6819      19 -87.6846      20 -87.6807
      21 -88.0090      22 -87.9869      23 -87.9929      24 -87.9825      25 -87.6463
      26 -87.6519      27 -87.6458      28 -87.6474      29 -87.6930      30 -87.6897
      31 -87.6981      32 -87.6935      33 -87.6817      34 -87.6793      35 -87.6821
      36 -87.6856      37 -87.9599      38 -87.9684      39 -87.9648      40 -87.9681
      41 -87.6444      42 -87.6450      43 -87.6397      44 -87.6490      45 -87.6910
      46 -87.6931      47 -87.6928      48 -87.6974      49 -87.6788      50 -87.6794
      51 -87.6863      52 -87.6867      53 -87.9529      54 -87.9726      55 -87.9733
      56 -88.0024      57 -87.6452      58 -87.6328      59 -87.6584      60 -87.6484
      61 -87.6921      62 -87.6945      63 -87.7006      64 -87.7025      65 -87.6852
      66 -87.6835      67 -87.6834      68 -87.6870      69 -87.9788      70 -87.9683
      71 -88.0014      72 -87.9690      73 -87.6419      74 -87.6512      75 -87.6513
      76 -87.6655      77 -87.6951      78 -87.6989      79 -87.6953      80 -87.6980
      81 -87.6829      82 -87.6839      83 -87.6873      84 -87.6847      85 -87.9562
      86 -87.9640      87 -87.9545      88 -87.9676      89 -87.6423      90 -87.6462
      91 -87.6673      92 -87.6635      93 -87.7001      94 -87.6929      95 -87.6958
      96 -87.6949      97 -86.3365      98 -74.9508      99 -74.8682     100 -74.8539
     101 -74.8351     102 -74.8252     103 -74.8107     104 -74.8032     105 -74.8187
     106 -74.8126     107 -74.7485     108 -74.8091     109 -74.7976     110 -74.8940
     111 -74.8468     112 -74.8975     113 -74.8534     114 -74.8225     115 -74.8166
     116 -74.8024     117 -74.7759     118 -74.8135     119 -74.8283     120 -74.8060
     121 -74.7655     122 -38.7601     123 -38.6459     124 -38.5502     125 -38.5128
     126 -38.5220     127 -38.4467     128 -38.3749     129 -38.5227     130 -38.3870
     131 -38.4629     132 -38.3594     133 -38.4666     134 -38.6454     135 -38.4826
     136 -38.6291     137 -38.5258     138 -38.4787     139 -38.4590     140 -38.3704
     141 -38.4537     142 -38.3413     143 -38.4803     144 -38.3610     145 -38.4480
     146 -34.9696     147 -34.8089     148 -34.6804     149 -34.6230     150 -34.7535
     151 -34.9176     152 -35.1211     153 -34.8413     154 -34.6778     155 -34.6562
     156 -34.7729     157 -35.1127     158 -33.4597     159 -33.4369     160 -66.0130
     161 -66.0877     162 -52.1110     163 -52.1024     164 -52.1569     165 -52.1438
 
 
 
 E-fermi :   2.2265     XC(G=0):  -6.8227     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3697      2.00000
      2     -19.3541      2.00000
      3     -19.3255      2.00000
      4     -19.3119      2.00000
      5     -19.3094      2.00000
      6     -19.3076      2.00000
      7     -19.0790      2.00000
      8     -19.0617      2.00000
      9     -19.0365      2.00000
     10     -19.0340      2.00000
     11     -19.0330      2.00000
     12     -19.0068      2.00000
     13     -19.0041      2.00000
     14     -18.9964      2.00000
     15     -18.9927      2.00000
     16     -18.9908      2.00000
     17     -18.9855      2.00000
     18     -18.9839      2.00000
     19     -18.7915      2.00000
     20     -18.7783      2.00000
     21     -18.7766      2.00000
     22     -18.7733      2.00000
     23     -18.7276      2.00000
     24     -18.7236      2.00000
     25     -15.3473      2.00000
     26     -15.1468      2.00000
     27     -10.3960      2.00000
     28     -10.3444      2.00000
     29     -10.2737      2.00000
     30      -9.9430      2.00000
     31      -9.8065      2.00000
     32      -9.8035      2.00000
     33      -9.5041      2.00000
     34      -9.4950      2.00000
     35      -9.4891      2.00000
     36      -9.1104      2.00000
     37      -9.0951      2.00000
     38      -8.9657      2.00000
     39      -8.8544      2.00000
     40      -8.7017      2.00000
     41      -8.6853      2.00000
     42      -8.4295      2.00000
     43      -8.4279      2.00000
     44      -8.3870      2.00000
     45      -8.3561      2.00000
     46      -8.3501      2.00000
     47      -8.2980      2.00000
     48      -8.2965      2.00000
     49      -8.1989      2.00000
     50      -8.1542      2.00000
     51      -8.1443      2.00000
     52      -8.1406      2.00000
     53      -8.1389      2.00000
     54      -8.1338      2.00000
     55      -8.1315      2.00000
     56      -8.0878      2.00000
     57      -8.0754      2.00000
     58      -8.0683      2.00000
     59      -8.0679      2.00000
     60      -8.0366      2.00000
     61      -8.0239      2.00000
     62      -8.0148      2.00000
     63      -8.0105      2.00000
     64      -7.8317      2.00000
     65      -7.8158      2.00000
     66      -7.8152      2.00000
     67      -7.8107      2.00000
     68      -7.7983      2.00000
     69      -7.7954      2.00000
     70      -7.7318      2.00000
     71      -7.4407      2.00000
     72      -7.4311      2.00000
     73      -7.3980      2.00000
     74      -7.3969      2.00000
     75      -7.3934      2.00000
     76      -7.3863      2.00000
     77      -7.1679      2.00000
     78      -7.1548      2.00000
     79      -7.1509      2.00000
     80      -7.1245      2.00000
     81      -7.0301      2.00000
     82      -6.9528      2.00000
     83      -6.9277      2.00000
     84      -6.8718      2.00000
     85      -6.8657      2.00000
     86      -6.7919      2.00000
     87      -6.7895      2.00000
     88      -6.7832      2.00000
     89      -6.7792      2.00000
     90      -6.4892      2.00000
     91      -6.1749      2.00000
     92      -6.1568      2.00000
     93      -6.1510      2.00000
     94      -6.0868      2.00000
     95      -6.0760      2.00000
     96      -6.0718      2.00000
     97      -6.0690      2.00000
     98      -6.0620      2.00000
     99      -6.0612      2.00000
    100      -6.0001      2.00000
    101      -5.9929      2.00000
    102      -5.9889      2.00000
    103      -5.6803      2.00000
    104      -5.5027      2.00000
    105      -5.5000      2.00000
    106      -5.4268      2.00000
    107      -5.4076      2.00000
    108      -5.4019      2.00000
    109      -5.4017      2.00000
    110      -5.3947      2.00000
    111      -5.3915      2.00000
    112      -5.1519      2.00000
    113      -5.1518      2.00000
    114      -5.1515      2.00000
    115      -5.1511      2.00000
    116      -5.0433      2.00000
    117      -5.0424      2.00000
    118      -5.0335      2.00000
    119      -4.8188      2.00000
    120      -4.7986      2.00000
    121      -4.7925      2.00000
    122      -4.7812      2.00000
    123      -4.7516      2.00000
    124      -4.7291      2.00000
    125      -4.7236      2.00000
    126      -4.7180      2.00000
    127      -4.7131      2.00000
    128      -4.7017      2.00000
    129      -4.6971      2.00000
    130      -4.6887      2.00000
    131      -4.6819      2.00000
    132      -4.3881      2.00000
    133      -4.3703      2.00000
    134      -4.3592      2.00000
    135      -4.3531      2.00000
    136      -4.3474      2.00000
    137      -4.1132      2.00000
    138      -4.1063      2.00000
    139      -4.1017      2.00000
    140      -4.0602      2.00000
    141      -4.0158      2.00000
    142      -4.0045      2.00000
    143      -3.8873      2.00000
    144      -3.8285      2.00000
    145      -3.7995      2.00000
    146      -3.7683      2.00000
    147      -3.7531      2.00000
    148      -3.6247      2.00000
    149      -3.6231      2.00000
    150      -3.3755      2.00000
    151      -3.3711      2.00000
    152      -3.3537      2.00000
    153      -3.3520      2.00000
    154      -3.3291      2.00000
    155      -3.3223      2.00000
    156      -3.3145      2.00000
    157      -3.3086      2.00000
    158      -3.3056      2.00000
    159      -3.2813      2.00000
    160      -3.2681      2.00000
    161      -3.2578      2.00000
    162      -3.2512      2.00000
    163      -3.2386      2.00000
    164      -2.9850      2.00000
    165      -2.9746      2.00000
    166      -2.9230      2.00000
    167      -2.9149      2.00000
    168      -2.8927      2.00000
    169      -2.8876      2.00000
    170      -2.8816      2.00000
    171      -2.8696      2.00000
    172      -2.7063      2.00000
    173      -2.6852      2.00000
    174      -2.6702      2.00000
    175      -2.6626      2.00000
    176      -2.6509      2.00000
    177      -2.5853      2.00000
    178      -2.5062      2.00000
    179      -2.4957      2.00000
    180      -2.4915      2.00000
    181      -2.4769      2.00000
    182      -2.4649      2.00000
    183      -2.4545      2.00000
    184      -2.4350      2.00000
    185      -2.4296      2.00000
    186      -2.4256      2.00000
    187      -2.4223      2.00000
    188      -2.4184      2.00000
    189      -2.4026      2.00000
    190      -2.3956      2.00000
    191      -2.3924      2.00000
    192      -2.3237      2.00000
    193      -2.3194      2.00000
    194      -2.2964      2.00000
    195      -2.2876      2.00000
    196      -2.2773      2.00000
    197      -2.1258      2.00000
    198      -2.1238      2.00000
    199      -2.1195      2.00000
    200      -2.1190      2.00000
    201      -2.0643      2.00000
    202      -1.9939      2.00000
    203      -1.9888      2.00000
    204      -1.9840      2.00000
    205      -1.9814      2.00000
    206      -1.8968      2.00000
    207      -1.8958      2.00000
    208      -1.8891      2.00000
    209      -1.8831      2.00000
    210      -1.8423      2.00000
    211      -1.7986      2.00000
    212      -1.7973      2.00000
    213      -1.7707      2.00000
    214      -1.7276      2.00000
    215      -1.7163      2.00000
    216      -1.6886      2.00000
    217      -1.6720      2.00000
    218      -1.6474      2.00000
    219      -1.4874      2.00000
    220      -1.4862      2.00000
    221      -1.3529      2.00000
    222      -1.3289      2.00000
    223      -1.3227      2.00000
    224      -1.3121      2.00000
    225      -1.2913      2.00000
    226      -1.2907      2.00000
    227      -1.2510      2.00000
    228      -1.1283      2.00000
    229      -1.1267      2.00000
    230      -1.1162      2.00000
    231      -1.1145      2.00000
    232      -1.1111      2.00000
    233      -1.1098      2.00000
    234      -1.0956      2.00000
    235      -1.0873      2.00000
    236      -1.0807      2.00000
    237      -1.0733      2.00000
    238      -0.9622      2.00000
    239      -0.9436      2.00000
    240      -0.9403      2.00000
    241      -0.9333      2.00000
    242      -0.9213      2.00000
    243      -0.8797      2.00000
    244      -0.8368      2.00000
    245      -0.8346      2.00000
    246      -0.6786      2.00000
    247      -0.5880      2.00000
    248      -0.5461      2.00000
    249      -0.5406      2.00000
    250      -0.5062      2.00000
    251      -0.5010      2.00000
    252      -0.4709      2.00000
    253      -0.4686      2.00000
    254      -0.4667      2.00000
    255      -0.4656      2.00000
    256      -0.4652      2.00000
    257      -0.4316      2.00000
    258      -0.4033      2.00000
    259      -0.3418      2.00000
    260      -0.3369      2.00000
    261      -0.3066      2.00000
    262      -0.2956      2.00000
    263      -0.2824      2.00000
    264      -0.2721      2.00000
    265      -0.1536      2.00000
    266      -0.1447      2.00000
    267      -0.0639      2.00000
    268      -0.0454      2.00000
    269       0.0052      2.00000
    270       0.0418      2.00000
    271       0.0458      2.00000
    272       0.0528      2.00000
    273       0.0646      2.00000
    274       0.0724      2.00000
    275       0.1593      2.00000
    276       0.1617      2.00000
    277       0.2156      2.00000
    278       0.2244      2.00000
    279       0.3137      2.00000
    280       0.3144      2.00000
    281       0.3898      2.00000
    282       0.3922      2.00000
    283       0.4709      2.00000
    284       0.4735      2.00000
    285       0.5016      2.00000
    286       0.5064      2.00000
    287       0.5431      2.00000
    288       0.6310      2.00000
    289       0.6825      2.00000
    290       0.6950      2.00000
    291       0.7063      2.00000
    292       0.7161      2.00000
    293       0.8848      2.00000
    294       0.9779      2.00000
    295       1.2616      2.00000
    296       1.3913      2.00000
    297       1.6888      2.00096
    298       2.0685      1.97482
    299       2.2713      0.63165
    300       2.4294     -0.05313
    301       2.4337     -0.05695
    302       2.4491     -0.06643
    303       2.4512     -0.06729
    304       2.5091     -0.06257
    305       2.5129     -0.06109
    306       2.5303     -0.05362
    307       2.6660     -0.00803
    308       2.8205     -0.00022
    309       2.8264     -0.00019
    310       2.9198     -0.00001
    311       3.0815     -0.00000
    312       3.0855     -0.00000
    313       3.1550     -0.00000
    314       3.1572     -0.00000
    315       3.1968     -0.00000
    316       3.2129     -0.00000
    317       3.2176     -0.00000
    318       3.2758     -0.00000
    319       3.2774     -0.00000
    320       3.2827     -0.00000
    321       3.2844     -0.00000
    322       3.3045     -0.00000
    323       3.3116     -0.00000
    324       3.3359     -0.00000
    325       3.3444     -0.00000
    326       3.3613     -0.00000
    327       3.3637     -0.00000
    328       3.3990     -0.00000
    329       3.4542     -0.00000
    330       3.4549     -0.00000
    331       3.4572     -0.00000
    332       3.4589     -0.00000
    333       3.5321     -0.00000
    334       3.5382     -0.00000
    335       3.5456     -0.00000
    336       3.5485     -0.00000
    337       3.5534     -0.00000
    338       3.5552     -0.00000
    339       3.5584     -0.00000
    340       3.5806     -0.00000
    341       3.5873     -0.00000
    342       3.8332     -0.00000
    343       3.8362     -0.00000
    344       3.9491     -0.00000
    345       4.0241     -0.00000
    346       4.0262     -0.00000
    347       4.0319     -0.00000
    348       4.0341     -0.00000
    349       4.0665     -0.00000
    350       4.0696     -0.00000
    351       4.1126     -0.00000
    352       4.1139     -0.00000
    353       4.1272     -0.00000
    354       4.1348     -0.00000
    355       4.3215     -0.00000
    356       4.3270     -0.00000
    357       4.3321     -0.00000
    358       4.3358     -0.00000
    359       4.3404     -0.00000
    360       4.3531     -0.00000
    361       4.4410     -0.00000
    362       4.4513     -0.00000
    363       4.4603     -0.00000
    364       4.4672     -0.00000
    365       4.5153     -0.00000
    366       4.5588     -0.00000
    367       4.6970     -0.00000
    368       4.6987     -0.00000
    369       4.7057     -0.00000
    370       4.7085     -0.00000
    371       4.7973     -0.00000
    372       4.8023     -0.00000
    373       4.8038     -0.00000
    374       4.8790     -0.00000
    375       4.9490     -0.00000
    376       4.9516     -0.00000
    377       4.9738     -0.00000
    378       4.9818     -0.00000
    379       4.9864     -0.00000
    380       4.9896     -0.00000
    381       5.0298     -0.00000
    382       5.0332     -0.00000
    383       5.0650     -0.00000
    384       5.0686     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3107      2.00000
      2     -19.2753      2.00000
      3     -19.2566      2.00000
      4     -19.2497      2.00000
      5     -19.2366      2.00000
      6     -19.2298      2.00000
      7     -19.2256      2.00000
      8     -19.2249      2.00000
      9     -19.2000      2.00000
     10     -19.1990      2.00000
     11     -19.1882      2.00000
     12     -19.1811      2.00000
     13     -18.9036      2.00000
     14     -18.8792      2.00000
     15     -18.8743      2.00000
     16     -18.8670      2.00000
     17     -18.8300      2.00000
     18     -18.8296      2.00000
     19     -18.8233      2.00000
     20     -18.8145      2.00000
     21     -18.8046      2.00000
     22     -18.8016      2.00000
     23     -18.7750      2.00000
     24     -18.7700      2.00000
     25     -15.3473      2.00000
     26     -15.1468      2.00000
     27     -10.3959      2.00000
     28     -10.3444      2.00000
     29      -9.7476      2.00000
     30      -9.7449      2.00000
     31      -9.4344      2.00000
     32      -9.4225      2.00000
     33      -9.3099      2.00000
     34      -9.3059      2.00000
     35      -9.3055      2.00000
     36      -9.3030      2.00000
     37      -9.0424      2.00000
     38      -9.0266      2.00000
     39      -9.0231      2.00000
     40      -9.0161      2.00000
     41      -9.0117      2.00000
     42      -8.9937      2.00000
     43      -8.8546      2.00000
     44      -8.7097      2.00000
     45      -8.6833      2.00000
     46      -8.6798      2.00000
     47      -8.6697      2.00000
     48      -8.5247      2.00000
     49      -8.5071      2.00000
     50      -8.3448      2.00000
     51      -8.3243      2.00000
     52      -8.3213      2.00000
     53      -8.3125      2.00000
     54      -8.1988      2.00000
     55      -8.0439      2.00000
     56      -8.0417      2.00000
     57      -8.0389      2.00000
     58      -8.0376      2.00000
     59      -7.9945      2.00000
     60      -7.9920      2.00000
     61      -7.9774      2.00000
     62      -7.9753      2.00000
     63      -7.9642      2.00000
     64      -7.9509      2.00000
     65      -7.7150      2.00000
     66      -7.7096      2.00000
     67      -7.7052      2.00000
     68      -7.7043      2.00000
     69      -7.6753      2.00000
     70      -7.6628      2.00000
     71      -7.6526      2.00000
     72      -7.6495      2.00000
     73      -7.3111      2.00000
     74      -7.2977      2.00000
     75      -7.2857      2.00000
     76      -7.2493      2.00000
     77      -7.2460      2.00000
     78      -7.2225      2.00000
     79      -7.2153      2.00000
     80      -7.2122      2.00000
     81      -7.1874      2.00000
     82      -7.1806      2.00000
     83      -7.1766      2.00000
     84      -7.1635      2.00000
     85      -7.1339      2.00000
     86      -7.1083      2.00000
     87      -6.5727      2.00000
     88      -6.5583      2.00000
     89      -6.5567      2.00000
     90      -6.5551      2.00000
     91      -6.0906      2.00000
     92      -6.0851      2.00000
     93      -6.0463      2.00000
     94      -6.0362      2.00000
     95      -6.0261      2.00000
     96      -6.0129      2.00000
     97      -5.9923      2.00000
     98      -5.9599      2.00000
     99      -5.9493      2.00000
    100      -5.9409      2.00000
    101      -5.9291      2.00000
    102      -5.9165      2.00000
    103      -5.9051      2.00000
    104      -5.4532      2.00000
    105      -5.4416      2.00000
    106      -5.3509      2.00000
    107      -5.3410      2.00000
    108      -5.2979      2.00000
    109      -5.2857      2.00000
    110      -5.0193      2.00000
    111      -5.0161      2.00000
    112      -5.0121      2.00000
    113      -5.0108      2.00000
    114      -4.8040      2.00000
    115      -4.8020      2.00000
    116      -4.8004      2.00000
    117      -4.7950      2.00000
    118      -4.7603      2.00000
    119      -4.7283      2.00000
    120      -4.7029      2.00000
    121      -4.5566      2.00000
    122      -4.5495      2.00000
    123      -4.5361      2.00000
    124      -4.5318      2.00000
    125      -4.3574      2.00000
    126      -4.3532      2.00000
    127      -4.3424      2.00000
    128      -4.3384      2.00000
    129      -4.2716      2.00000
    130      -4.2575      2.00000
    131      -4.2548      2.00000
    132      -4.2491      2.00000
    133      -4.1663      2.00000
    134      -4.1233      2.00000
    135      -4.1018      2.00000
    136      -4.0630      2.00000
    137      -3.9028      2.00000
    138      -3.8927      2.00000
    139      -3.8881      2.00000
    140      -3.8750      2.00000
    141      -3.8563      2.00000
    142      -3.8279      2.00000
    143      -3.6118      2.00000
    144      -3.5899      2.00000
    145      -3.5523      2.00000
    146      -3.5353      2.00000
    147      -3.5237      2.00000
    148      -3.5213      2.00000
    149      -3.2778      2.00000
    150      -3.2486      2.00000
    151      -3.2410      2.00000
    152      -3.2300      2.00000
    153      -3.2199      2.00000
    154      -3.1607      2.00000
    155      -3.1416      2.00000
    156      -3.1400      2.00000
    157      -3.1235      2.00000
    158      -3.0572      2.00000
    159      -3.0547      2.00000
    160      -3.0386      2.00000
    161      -3.0352      2.00000
    162      -3.0325      2.00000
    163      -3.0212      2.00000
    164      -3.0101      2.00000
    165      -3.0003      2.00000
    166      -2.9676      2.00000
    167      -2.9565      2.00000
    168      -2.9509      2.00000
    169      -2.9432      2.00000
    170      -2.9341      2.00000
    171      -2.9255      2.00000
    172      -2.9086      2.00000
    173      -2.9031      2.00000
    174      -2.8932      2.00000
    175      -2.8878      2.00000
    176      -2.7954      2.00000
    177      -2.7722      2.00000
    178      -2.7171      2.00000
    179      -2.6888      2.00000
    180      -2.6373      2.00000
    181      -2.6329      2.00000
    182      -2.5567      2.00000
    183      -2.5128      2.00000
    184      -2.4938      2.00000
    185      -2.4219      2.00000
    186      -2.4024      2.00000
    187      -2.3920      2.00000
    188      -2.3775      2.00000
    189      -2.3734      2.00000
    190      -2.3471      2.00000
    191      -2.3427      2.00000
    192      -2.3396      2.00000
    193      -2.3319      2.00000
    194      -2.2291      2.00000
    195      -2.2251      2.00000
    196      -2.2183      2.00000
    197      -2.2055      2.00000
    198      -2.1954      2.00000
    199      -2.1876      2.00000
    200      -2.1684      2.00000
    201      -2.1645      2.00000
    202      -2.1546      2.00000
    203      -2.1491      2.00000
    204      -2.1451      2.00000
    205      -2.1322      2.00000
    206      -2.0782      2.00000
    207      -2.0758      2.00000
    208      -1.9651      2.00000
    209      -1.9561      2.00000
    210      -1.9284      2.00000
    211      -1.9174      2.00000
    212      -1.9030      2.00000
    213      -1.8982      2.00000
    214      -1.8410      2.00000
    215      -1.7723      2.00000
    216      -1.7571      2.00000
    217      -1.7339      2.00000
    218      -1.7149      2.00000
    219      -1.7073      2.00000
    220      -1.6843      2.00000
    221      -1.6785      2.00000
    222      -1.6518      2.00000
    223      -1.6474      2.00000
    224      -1.6444      2.00000
    225      -1.6404      2.00000
    226      -1.6395      2.00000
    227      -1.6381      2.00000
    228      -1.6267      2.00000
    229      -1.5199      2.00000
    230      -1.5101      2.00000
    231      -1.5038      2.00000
    232      -1.4997      2.00000
    233      -1.3574      2.00000
    234      -1.3524      2.00000
    235      -1.3504      2.00000
    236      -1.2417      2.00000
    237      -1.2340      2.00000
    238      -1.2124      2.00000
    239      -1.2034      2.00000
    240      -1.1649      2.00000
    241      -1.1592      2.00000
    242      -1.0501      2.00000
    243      -1.0448      2.00000
    244      -1.0369      2.00000
    245      -1.0301      2.00000
    246      -1.0235      2.00000
    247      -1.0230      2.00000
    248      -1.0194      2.00000
    249      -1.0186      2.00000
    250      -1.0092      2.00000
    251      -1.0044      2.00000
    252      -0.8774      2.00000
    253      -0.6600      2.00000
    254      -0.6340      2.00000
    255      -0.6119      2.00000
    256      -0.6105      2.00000
    257      -0.6089      2.00000
    258      -0.6088      2.00000
    259      -0.5667      2.00000
    260      -0.5662      2.00000
    261      -0.5582      2.00000
    262      -0.5557      2.00000
    263      -0.5454      2.00000
    264      -0.5400      2.00000
    265      -0.5358      2.00000
    266      -0.5333      2.00000
    267      -0.4195      2.00000
    268      -0.4076      2.00000
    269      -0.2990      2.00000
    270      -0.2909      2.00000
    271      -0.2786      2.00000
    272      -0.2672      2.00000
    273      -0.1826      2.00000
    274      -0.1624      2.00000
    275      -0.1319      2.00000
    276      -0.1186      2.00000
    277      -0.0950      2.00000
    278      -0.0842      2.00000
    279      -0.0034      2.00000
    280       0.0076      2.00000
    281       0.0289      2.00000
    282       0.0340      2.00000
    283       0.0365      2.00000
    284       0.0430      2.00000
    285       0.0513      2.00000
    286       0.0572      2.00000
    287       0.4133      2.00000
    288       0.4205      2.00000
    289       0.4301      2.00000
    290       0.4333      2.00000
    291       0.5522      2.00000
    292       0.5568      2.00000
    293       0.5577      2.00000
    294       0.5579      2.00000
    295       0.5966      2.00000
    296       0.6046      2.00000
    297       1.6858      2.00089
    298       2.0720      1.96530
    299       2.4709     -0.07091
    300       2.4795     -0.07044
    301       2.7464     -0.00147
    302       2.7529     -0.00126
    303       2.9814     -0.00000
    304       3.0013     -0.00000
    305       3.2406     -0.00000
    306       3.2467     -0.00000
    307       3.2944     -0.00000
    308       3.2973     -0.00000
    309       3.2998     -0.00000
    310       3.3028     -0.00000
    311       3.3975     -0.00000
    312       3.3990     -0.00000
    313       3.4001     -0.00000
    314       3.4027     -0.00000
    315       3.5900     -0.00000
    316       3.5956     -0.00000
    317       3.6000     -0.00000
    318       3.6031     -0.00000
    319       3.6115     -0.00000
    320       3.6134     -0.00000
    321       3.6226     -0.00000
    322       3.6227     -0.00000
    323       3.6319     -0.00000
    324       3.6336     -0.00000
    325       3.7604     -0.00000
    326       3.7713     -0.00000
    327       3.7870     -0.00000
    328       3.7918     -0.00000
    329       4.0583     -0.00000
    330       4.0610     -0.00000
    331       4.0672     -0.00000
    332       4.0724     -0.00000
    333       4.1426     -0.00000
    334       4.1643     -0.00000
    335       4.1823     -0.00000
    336       4.1873     -0.00000
    337       4.1976     -0.00000
    338       4.1979     -0.00000
    339       4.4023     -0.00000
    340       4.4128     -0.00000
    341       4.4152     -0.00000
    342       4.4201     -0.00000
    343       4.4375     -0.00000
    344       4.4396     -0.00000
    345       4.4421     -0.00000
    346       4.4466     -0.00000
    347       4.4611     -0.00000
    348       4.4669     -0.00000
    349       4.5522     -0.00000
    350       4.5630     -0.00000
    351       4.5687     -0.00000
    352       4.5807     -0.00000
    353       4.5934     -0.00000
    354       4.5982     -0.00000
    355       4.7917     -0.00000
    356       4.8001     -0.00000
    357       4.8016     -0.00000
    358       4.8066     -0.00000
    359       4.9442     -0.00000
    360       4.9495     -0.00000
    361       4.9500     -0.00000
    362       4.9567     -0.00000
    363       4.9593     -0.00000
    364       4.9607     -0.00000
    365       4.9617     -0.00000
    366       4.9653     -0.00000
    367       5.0333     -0.00000
    368       5.0502     -0.00000
    369       5.0866     -0.00000
    370       5.0896     -0.00000
    371       5.0962     -0.00000
    372       5.0983     -0.00000
    373       5.2620     -0.00000
    374       5.2650     -0.00000
    375       5.3281     -0.00000
    376       5.3388     -0.00000
    377       5.3435     -0.00000
    378       5.3469     -0.00000
    379       5.3490     -0.00000
    380       5.3544     -0.00000
    381       5.3572     -0.00000
    382       5.3614     -0.00000
    383       5.6166     -0.00000
    384       5.6184     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.935  26.421  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.421  36.871  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.935   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.935  -0.000
 -0.000  -0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.934
 -0.000  -0.000   7.935   0.000  -0.000  14.804   0.000  -0.000
 -0.000  -0.000   0.000   7.935  -0.000   0.000  14.804  -0.000
 -0.000  -0.000  -0.000  -0.000   7.934  -0.000  -0.000  14.803
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.003  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.002  -0.001   0.001   0.000   0.000  -0.000
  0.001   0.002   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.892   0.001   0.000  -0.648  -0.000
 -0.000   0.001   0.000   0.001   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000  -0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22172.80030-32315.77976 22919.01446    65.75903   -67.94220    97.88072
  Hartree 29158.20016-23485.94784 28887.10592    38.52410   -46.71017    67.17063
  E(xc)   -2174.74333 -2174.98491 -2170.70306     0.11470    -0.11551     0.07389
  Local  -58783.46734 48323.98985-59148.73704   -99.21850   108.93727  -162.37630
  n-local  2976.90133  2978.07186  2977.03095     0.71562     0.37219     1.10259
  augment  -397.91420  -387.73813  -397.31731    -0.24147     0.27008    -0.12938
  Kinetic  6781.80895  6770.60271  6628.26066    -5.48148     5.62641    -3.78531
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -4.0631168    -29.4352181    -42.9943916      0.1719852      0.4380613     -0.0631669
  in kB       -1.8022620    -13.0564731    -19.0708665      0.0762869      0.1943093     -0.0280187
  external PRESSURE =     -11.3098672 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.434E-01 0.277E+02 0.166E+01   -.330E-01 -.276E+02 -.166E+01   -.130E-01 -.554E-01 0.465E-01   0.127E-04 0.182E-05 0.285E-04
   0.162E-01 -.160E+02 0.164E+01   -.121E-01 0.160E+02 -.163E+01   -.870E-02 0.581E-01 -.526E-01   0.725E-05 -.146E-03 0.625E-04
   0.214E-01 0.275E+02 0.154E+01   -.170E-01 -.274E+02 -.152E+01   -.103E-01 -.617E-01 -.601E-01   -.868E-05 -.334E-05 -.233E-04
   0.322E-01 -.163E+02 0.876E+00   -.274E-01 0.163E+02 -.884E+00   -.956E-02 0.773E-01 0.494E-01   -.532E-05 -.741E-04 0.664E-04
   0.121E+01 -.136E+03 -.256E+02   -.134E+01 0.135E+03 0.272E+02   0.698E-01 0.118E+01 -.188E+01   -.897E-04 -.565E-03 0.378E-03
   0.374E+01 0.149E+03 0.463E+02   -.378E+01 -.148E+03 -.480E+02   -.236E-02 -.103E+01 0.191E+01   -.150E-03 0.183E-02 -.101E-02
   0.298E+01 -.130E+03 0.514E+02   -.290E+01 0.129E+03 -.530E+02   -.741E-01 0.125E+01 0.193E+01   0.616E-04 0.411E-04 0.395E-05
   0.181E+01 0.152E+03 -.334E+02   -.183E+01 -.151E+03 0.352E+02   -.281E-01 -.132E+01 -.206E+01   0.538E-04 0.419E-03 -.450E-03
   0.127E+01 0.110E+03 0.473E+01   -.119E+01 -.110E+03 -.519E+01   -.485E-01 0.554E+00 0.465E+00   -.919E-05 0.311E-03 -.190E-03
   0.792E+00 -.101E+03 0.519E+01   -.717E+00 0.102E+03 -.468E+01   -.402E-01 -.588E+00 -.492E+00   -.171E-04 -.481E-04 -.851E-05
   0.700E+00 0.107E+03 0.338E+01   -.622E+00 -.108E+03 -.286E+01   -.124E-01 0.454E+00 -.559E+00   -.404E-04 0.307E-03 0.153E-03
   0.650E+00 -.104E+03 0.333E+01   -.555E+00 0.104E+03 -.387E+01   -.302E-01 -.445E+00 0.561E+00   -.313E-04 -.196E-04 -.290E-03
   -.151E+00 -.586E+02 0.372E+01   0.126E+00 0.584E+02 -.358E+01   0.648E-02 0.224E+00 -.130E+00   0.755E-05 -.173E-03 -.358E-04
   -.395E-01 0.714E+02 0.140E+01   0.147E-02 -.712E+02 -.158E+01   0.101E-01 -.256E+00 0.169E+00   0.216E-05 0.346E-04 0.543E-04
   -.409E-01 -.570E+02 0.276E+01   0.300E-01 0.569E+02 -.287E+01   -.419E-02 0.200E+00 0.831E-01   -.132E-04 -.173E-03 0.253E-04
   -.755E-01 0.717E+02 0.131E+01   0.677E-01 -.715E+02 -.121E+01   -.681E-02 -.177E+00 -.743E-01   -.205E-04 -.300E-04 0.564E-04
   0.767E-02 0.274E+02 -.826E+00   -.106E-01 -.274E+02 0.807E+00   -.428E-02 -.460E-01 0.611E-01   -.222E-05 0.707E-05 -.130E-03
   0.306E-01 -.144E+02 0.149E+00   -.209E-01 0.143E+02 -.135E+00   -.128E-01 0.622E-01 -.552E-01   0.912E-05 -.704E-04 -.384E-04
   -.133E-01 0.275E+02 -.139E+01   0.116E-01 -.274E+02 0.139E+01   -.383E-02 -.663E-01 -.443E-01   -.415E-05 0.373E-05 -.905E-04
   0.767E-02 -.146E+02 0.105E+01   -.547E-02 0.145E+02 -.106E+01   -.734E-02 0.626E-01 0.561E-01   -.817E-05 -.154E-03 -.429E-04
   0.911E+00 -.122E+03 -.457E+02   -.924E+00 0.121E+03 0.474E+02   -.595E-01 0.129E+01 -.197E+01   -.669E-04 -.128E-02 0.372E-03
   0.154E+01 0.138E+03 0.406E+02   -.162E+01 -.137E+03 -.423E+02   0.235E-01 -.128E+01 0.201E+01   0.916E-05 0.885E-03 0.102E-03
   0.664E+00 -.128E+03 0.272E+02   -.646E+00 0.127E+03 -.288E+02   -.747E-01 0.121E+01 0.192E+01   0.633E-04 -.857E-03 0.120E-03
   0.135E+01 0.140E+03 -.349E+02   -.137E+01 -.139E+03 0.366E+02   -.296E-01 -.122E+01 -.194E+01   0.297E-04 0.915E-03 0.277E-03
   0.644E+00 0.105E+03 -.153E+01   -.592E+00 -.106E+03 0.103E+01   -.305E-01 0.513E+00 0.520E+00   -.154E-04 0.246E-04 0.714E-05
   0.805E+00 -.911E+02 0.371E+00   -.713E+00 0.915E+02 0.140E+00   -.651E-01 -.434E+00 -.564E+00   0.396E-05 -.157E-03 0.273E-03
   0.428E+00 0.107E+03 -.428E+01   -.358E+00 -.107E+03 0.474E+01   -.365E-01 0.498E+00 -.478E+00   -.482E-05 -.135E-03 0.204E-03
   0.821E+00 -.919E+02 0.409E+01   -.759E+00 0.923E+02 -.461E+01   -.318E-01 -.463E+00 0.522E+00   -.247E-04 -.889E-04 -.242E-04
   -.121E+00 -.554E+02 -.129E+01   0.930E-01 0.553E+02 0.141E+01   0.199E-02 0.137E+00 -.763E-01   -.442E-05 0.478E-04 0.421E-04
   -.105E+00 0.686E+02 -.314E+00   0.891E-01 -.685E+02 0.176E+00   -.801E-03 -.185E+00 0.132E+00   0.770E-05 -.453E-05 -.544E-04
   -.136E+00 -.565E+02 -.325E+01   0.122E+00 0.564E+02 0.313E+01   -.649E-03 0.160E+00 0.797E-01   -.722E-05 0.117E-03 0.297E-04
   -.207E+00 0.688E+02 0.156E+01   0.174E+00 -.687E+02 -.143E+01   -.152E-02 -.165E+00 -.872E-01   -.126E-04 0.708E-04 -.470E-04
   0.608E-01 0.278E+02 -.960E+00   -.562E-01 -.278E+02 0.941E+00   -.105E-01 -.620E-01 0.709E-01   0.132E-05 -.785E-05 0.663E-04
   0.171E-01 -.159E+02 -.168E+01   -.203E-01 0.159E+02 0.171E+01   -.481E-02 0.426E-01 -.735E-01   -.222E-05 0.933E-04 0.196E-04
   0.721E-02 0.278E+02 -.316E-01   -.377E-02 -.278E+02 0.480E-01   -.861E-02 -.508E-01 -.601E-01   -.500E-05 0.173E-05 0.124E-03
   -.114E-01 -.154E+02 -.200E+01   0.958E-02 0.154E+02 0.200E+01   -.328E-02 0.763E-01 0.500E-01   -.224E-05 0.980E-04 -.324E-04
   0.236E+00 -.146E+03 -.473E+02   -.297E+00 0.145E+03 0.489E+02   -.145E-01 0.112E+01 -.186E+01   -.183E-04 -.100E-02 0.287E-03
   0.898E+00 0.150E+03 0.307E+02   -.930E+00 -.149E+03 -.324E+02   -.351E-01 -.107E+01 0.191E+01   -.524E-04 0.103E-02 -.368E-03
   0.424E+00 -.149E+03 0.384E+02   -.474E+00 0.148E+03 -.401E+02   -.111E-01 0.110E+01 0.186E+01   0.392E-04 -.603E-03 -.106E-03
   0.617E+00 0.146E+03 -.484E+02   -.651E+00 -.145E+03 0.500E+02   -.286E-01 -.108E+01 -.187E+01   0.287E-04 0.566E-03 0.160E-03
   0.821E+00 0.113E+03 -.219E+01   -.751E+00 -.113E+03 0.169E+01   -.610E-01 0.489E+00 0.544E+00   -.177E-04 -.160E-03 -.210E-03
   0.538E+00 -.100E+03 -.623E+01   -.468E+00 0.101E+03 0.677E+01   -.549E-01 -.541E+00 -.567E+00   -.900E-05 -.473E-04 0.104E-03
   0.848E+00 0.113E+03 -.240E+00   -.768E+00 -.113E+03 0.740E+00   -.548E-01 0.468E+00 -.524E+00   -.262E-04 -.649E-04 0.123E-04
   0.479E+00 -.973E+02 -.646E+01   -.424E+00 0.977E+02 0.599E+01   -.379E-01 -.437E+00 0.511E+00   0.378E-05 -.619E-04 -.277E-04
   -.869E-01 -.608E+02 -.134E+01   0.813E-01 0.606E+02 0.147E+01   -.113E-01 0.197E+00 -.123E+00   -.309E-05 0.156E-03 -.520E-04
   -.243E-01 0.710E+02 -.252E+01   0.125E-01 -.709E+02 0.239E+01   -.129E-01 -.182E+00 0.108E+00   -.200E-04 -.240E-03 0.231E-04
   -.198E+00 -.609E+02 -.223E+00   0.155E+00 0.608E+02 0.135E+00   0.656E-02 0.122E+00 0.208E-01   -.855E-05 0.613E-04 -.571E-04
   -.177E+00 0.702E+02 -.189E+01   0.153E+00 -.701E+02 0.202E+01   0.163E-02 -.213E+00 -.101E+00   -.563E-05 -.215E-03 -.125E-04
   -.416E-01 0.276E+02 0.163E+01   0.409E-01 -.276E+02 -.165E+01   -.658E-02 -.505E-01 0.614E-01   -.134E-04 0.486E-05 0.323E-04
   -.174E-01 -.159E+02 0.167E+01   0.202E-01 0.159E+02 -.164E+01   -.832E-02 0.534E-01 -.664E-01   -.794E-05 -.139E-03 0.582E-04
   -.245E-01 0.275E+02 0.152E+01   0.246E-01 -.275E+02 -.153E+01   -.737E-02 -.666E-01 -.448E-01   0.724E-05 0.465E-06 -.353E-04
   -.334E-01 -.163E+02 0.900E+00   0.348E-01 0.163E+02 -.886E+00   -.736E-02 0.629E-01 0.396E-01   0.459E-05 -.690E-04 0.671E-04
   0.107E+01 -.135E+03 -.240E+02   -.967E+00 0.134E+03 0.256E+02   -.169E+00 0.113E+01 -.186E+01   -.313E-05 -.168E-03 0.278E-03
   -.135E+01 0.150E+03 0.462E+02   0.136E+01 -.149E+03 -.477E+02   -.967E-01 -.109E+01 0.183E+01   0.391E-04 0.755E-03 -.479E-03
   -.278E+01 -.126E+03 0.517E+02   0.261E+01 0.126E+03 -.532E+02   0.588E-01 0.954E+00 0.183E+01   -.538E-05 0.334E-03 0.131E-03
   -.215E+01 0.154E+03 -.345E+02   0.200E+01 -.153E+03 0.361E+02   0.170E-01 -.105E+01 -.185E+01   -.386E-04 0.647E-03 -.222E-03
   -.116E+00 0.109E+03 0.452E+01   0.160E+00 -.109E+03 -.504E+01   -.488E-01 0.473E+00 0.520E+00   0.116E-05 0.305E-03 -.161E-03
   0.260E+00 -.101E+03 0.559E+01   -.226E+00 0.101E+03 -.502E+01   -.256E-01 -.458E+00 -.568E+00   0.309E-05 -.100E-03 -.120E-04
   0.463E-01 0.108E+03 0.339E+01   -.413E-01 -.109E+03 -.295E+01   -.497E-01 0.368E+00 -.494E+00   0.412E-04 0.290E-03 0.976E-04
   0.233E+00 -.104E+03 0.320E+01   -.228E+00 0.105E+03 -.372E+01   -.362E-01 -.417E+00 0.564E+00   0.341E-04 -.111E-04 -.279E-03
   -.157E+00 -.583E+02 0.331E+01   0.141E+00 0.582E+02 -.325E+01   -.660E-03 0.149E+00 -.358E-01   -.127E-04 -.171E-03 -.516E-04
   -.266E+00 0.713E+02 0.170E+01   0.267E+00 -.711E+02 -.182E+01   -.951E-02 -.212E+00 0.101E+00   -.762E-05 0.625E-04 0.555E-04
   -.142E+00 -.569E+02 0.255E+01   0.150E+00 0.568E+02 -.271E+01   -.151E-01 0.197E+00 0.120E+00   0.110E-04 -.178E-03 0.284E-05
   -.110E+00 0.721E+02 0.182E+01   0.113E+00 -.719E+02 -.160E+01   -.141E-01 -.289E+00 -.201E+00   0.218E-04 -.351E-04 0.665E-04
   -.116E-01 0.274E+02 -.807E+00   0.186E-01 -.274E+02 0.808E+00   -.127E-01 -.693E-01 0.424E-01   0.156E-05 0.154E-05 -.126E-03
   -.277E-01 -.144E+02 0.130E+00   0.269E-01 0.143E+02 -.127E+00   -.581E-02 0.654E-01 -.476E-01   -.984E-05 -.770E-04 -.428E-04
   0.153E-01 0.275E+02 -.139E+01   -.353E-02 -.275E+02 0.139E+01   -.156E-01 -.527E-01 -.520E-01   0.334E-05 -.743E-05 -.799E-04
   -.774E-02 -.146E+02 0.107E+01   0.108E-01 0.146E+02 -.105E+01   -.993E-02 0.704E-01 0.410E-01   0.699E-05 -.158E-03 -.286E-04
   0.151E+01 -.123E+03 -.466E+02   -.147E+01 0.122E+03 0.481E+02   -.116E+00 0.111E+01 -.180E+01   0.371E-05 -.813E-03 0.173E-03
   0.107E+01 0.138E+03 0.401E+02   -.989E+00 -.137E+03 -.417E+02   -.144E+00 -.115E+01 0.189E+01   -.496E-04 0.106E-02 -.730E-04
   -.113E+00 -.125E+03 0.273E+02   -.454E-01 0.124E+03 -.289E+02   0.740E-01 0.111E+01 0.185E+01   -.298E-04 -.982E-03 0.250E-04
   -.615E+00 0.138E+03 -.333E+02   0.518E+00 -.137E+03 0.348E+02   0.143E-01 -.985E+00 -.182E+01   -.633E-05 0.516E-03 0.762E-05
   0.260E+00 0.105E+03 -.141E+01   -.232E+00 -.106E+03 0.921E+00   -.162E-01 0.547E+00 0.510E+00   0.771E-05 0.415E-04 0.731E-06
   0.867E-01 -.906E+02 -.100E+00   -.100E+00 0.910E+02 0.607E+00   0.829E-02 -.438E+00 -.580E+00   -.110E-04 -.143E-03 0.259E-03
   0.448E+00 0.107E+03 -.420E+01   -.408E+00 -.107E+03 0.466E+01   -.282E-01 0.492E+00 -.478E+00   0.397E-05 -.115E-03 0.234E-03
   -.407E-01 -.926E+02 0.433E+01   0.807E-01 0.929E+02 -.478E+01   -.420E-01 -.376E+00 0.503E+00   0.267E-04 -.642E-04 -.891E-05
   -.861E-01 -.554E+02 -.128E+01   0.998E-01 0.553E+02 0.142E+01   -.108E-01 0.149E+00 -.868E-01   -.206E-06 0.343E-04 0.564E-04
   -.194E+00 0.687E+02 -.352E+00   0.182E+00 -.686E+02 0.221E+00   -.670E-02 -.218E+00 0.118E+00   -.123E-04 -.130E-04 -.411E-04
   -.110E+00 -.565E+02 -.343E+01   0.943E-01 0.564E+02 0.326E+01   0.118E-02 0.181E+00 0.134E+00   0.672E-05 0.125E-03 0.337E-04
   -.766E-01 0.689E+02 0.174E+01   0.887E-01 -.687E+02 -.157E+01   -.969E-02 -.171E+00 -.114E+00   0.105E-04 0.839E-04 -.264E-04
   -.607E-01 0.278E+02 -.949E+00   0.630E-01 -.278E+02 0.936E+00   -.885E-02 -.645E-01 0.652E-01   -.314E-05 -.119E-05 0.675E-04
   -.198E-01 -.160E+02 -.170E+01   0.268E-01 0.159E+02 0.171E+01   -.115E-01 0.684E-01 -.545E-01   0.447E-06 0.960E-04 0.184E-04
   -.376E-02 0.280E+02 -.583E-01   0.869E-02 -.279E+02 0.429E-01   -.116E-01 -.679E-01 -.473E-01   0.513E-05 0.347E-05 0.117E-03
   0.154E-01 -.155E+02 -.201E+01   -.350E-02 0.154E+02 0.201E+01   -.157E-01 0.708E-01 0.547E-01   0.199E-05 0.959E-04 -.381E-04
   0.718E+00 -.147E+03 -.477E+02   -.683E+00 0.146E+03 0.492E+02   -.115E+00 0.109E+01 -.179E+01   -.572E-05 -.980E-03 0.327E-03
   0.101E+01 0.151E+03 0.322E+02   -.100E+01 -.149E+03 -.338E+02   -.791E-01 -.104E+01 0.185E+01   -.542E-05 0.764E-03 -.247E-03
   0.213E+00 -.148E+03 0.372E+02   -.247E+00 0.147E+03 -.387E+02   -.285E-01 0.102E+01 0.180E+01   -.267E-04 -.469E-03 -.240E-04
   0.330E+00 0.145E+03 -.479E+02   -.386E+00 -.144E+03 0.495E+02   -.290E-01 -.107E+01 -.186E+01   -.162E-04 0.844E-03 0.341E-03
   -.197E+00 0.112E+03 -.190E+01   0.156E+00 -.113E+03 0.139E+01   0.570E-01 0.483E+00 0.573E+00   0.354E-05 -.172E-03 -.218E-03
   0.241E+00 -.100E+03 -.635E+01   -.242E+00 0.101E+03 0.689E+01   0.179E-01 -.550E+00 -.579E+00   -.117E-05 -.415E-04 0.110E-03
   0.148E+00 0.114E+03 -.101E+01   -.836E-01 -.114E+03 0.137E+01   -.776E-01 0.446E+00 -.412E+00   0.335E-04 -.789E-04 0.124E-04
   0.434E+00 -.974E+02 -.634E+01   -.375E+00 0.977E+02 0.591E+01   -.542E-01 -.373E+00 0.483E+00   0.183E-05 -.637E-04 -.464E-04
   -.130E+00 -.608E+02 -.132E+01   0.127E+00 0.606E+02 0.144E+01   -.354E-02 0.212E+00 -.973E-01   -.297E-05 0.164E-03 -.641E-04
   -.179E+00 0.710E+02 -.249E+01   0.191E+00 -.708E+02 0.236E+01   -.877E-02 -.168E+00 0.971E-01   0.125E-04 -.233E-03 0.143E-04
   -.106E+00 -.610E+02 -.281E+00   0.111E+00 0.608E+02 0.158E+00   -.139E-02 0.126E+00 0.502E-01   0.716E-05 0.692E-04 -.575E-04
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   0.293E+02 -.998E+02 0.108E+03   -.306E+02 0.102E+03 -.110E+03   0.541E+00 -.311E+01 0.186E+01   -.403E-03 0.184E-03 -.143E-02
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 -----------------------------------------------------------------------------------------------
   0.481E+03 0.441E+01 -.212E+01   0.163E-12 0.413E-11 -.213E-12   -.481E+03 -.427E+01 0.223E+01   -.808E-02 -.188E-02 -.221E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.002746     -0.007327      0.045447
      0.00000     12.39458      3.05075        -0.004704      0.016247     -0.044165
      1.93346     10.46111      5.78509        -0.006096     -0.013937     -0.046765
      1.93346     12.39458      1.68358        -0.004896      0.016830      0.041392
      0.02699     18.21712      4.43750        -0.058717      0.134038     -0.241083
      0.02611      4.63001      3.02454        -0.046401     -0.053048      0.194017
      1.96122     18.21606      5.77312         0.004168      0.107692      0.265892
      1.96481      4.64072      1.69726        -0.050021     -0.146830     -0.323035
     -0.02561      6.57045      4.40600         0.023174      0.139952      0.010136
     -0.02228     16.27843      3.05789         0.035046     -0.148935      0.014523
      1.90514      6.58150      5.79604         0.065570      0.023081     -0.037994
      1.90617     16.27180      1.66955         0.064224     -0.044378      0.023233
      0.00000     14.32804      4.41792        -0.018960      0.061095      0.004865
      0.00000      8.52765      3.05075        -0.028030     -0.066172     -0.004507
      1.93346     14.32804      5.78509        -0.015205      0.035156     -0.024331
      1.93346      8.52765      1.68358        -0.014824     -0.027188      0.024579
      0.00000     10.46111      9.88659        -0.007401     -0.017310      0.041859
      0.00000     12.39458      8.51942        -0.003201      0.016508     -0.041918
      1.93346     10.46111     11.25376        -0.005736     -0.016652     -0.041759
      1.93346     12.39458      7.15225        -0.005285      0.014057      0.039531
      0.02582     18.22757      9.89713        -0.073527      0.117813     -0.279339
      0.01574      4.62691      8.50342        -0.062563     -0.141774      0.311144
      1.95741     18.22800     11.23673        -0.056442      0.113665      0.263943
      1.94622      4.62611      7.16344        -0.049942     -0.115638     -0.277365
     -0.02228      6.57745      9.87514         0.021495      0.074905      0.021276
     -0.02159     16.27241      8.53271         0.026764     -0.033381     -0.052875
      1.91029      6.57638     11.26446         0.033936      0.068578     -0.015235
      1.91652     16.26923      7.15233         0.030012     -0.031918      0.006996
      0.00000     14.32804      9.88659        -0.025927      0.001270      0.042100
      0.00000      8.52765      8.51942        -0.017288     -0.032639     -0.007097
      1.93346     14.32804     11.25376        -0.015135      0.038915     -0.039759
      1.93346      8.52765      7.15225        -0.033874     -0.015637      0.033443
      0.00000     10.46111     15.35526        -0.005963     -0.018359      0.050993
      0.00000     12.39458     13.98809        -0.008126      0.020366     -0.043411
      1.93346     10.46111      0.31642        -0.005313     -0.003046     -0.044081
      1.93346     12.39458     12.62092        -0.005208      0.013547      0.052463
      0.01870     18.22135     15.36876        -0.075652      0.076370     -0.254762
      0.01375      4.62337     13.96980        -0.067351     -0.074079      0.272701
      1.95177     18.22364      0.30056        -0.061747      0.087969      0.235279
      1.94781      4.62222     12.63536        -0.062262     -0.080226     -0.253425
     -0.02049      6.57678     15.34124         0.008372      0.042673      0.041121
     -0.01937     16.27346     13.99365         0.014789     -0.045851     -0.027682
      1.91563      6.58668      0.31832         0.024404      0.018712     -0.023968
      1.91503     16.27639     12.60737         0.017459     -0.061863      0.043081
      0.00000     14.32804     15.35526        -0.017154      0.016330      0.012909
      0.00000      8.52765     13.98809        -0.024902     -0.031479     -0.025256
      1.93346     14.32804      0.31642        -0.037004      0.023985     -0.067615
      1.93346      8.52765     12.62092        -0.022450     -0.065045      0.033602
      3.86693     10.46111      4.41792        -0.007419     -0.003163      0.034095
      3.86693     12.39458      3.05075        -0.005658      0.010305     -0.032423
      5.80039     10.46111      5.78509        -0.007408     -0.017286     -0.060280
      5.80039     12.39458      1.68358        -0.006141      0.016912      0.053540
      3.88312     18.21273      4.41554        -0.062333      0.038672     -0.286998
      3.88955      4.62822      3.04757        -0.089712     -0.047940      0.286016
      5.81445     18.23011      5.75149        -0.110987      0.083492      0.289763
      5.81916      4.60634      1.70325        -0.134995     -0.056619     -0.266370
      3.84864      6.58522      4.41776        -0.005068      0.008481     -0.000243
      3.84623     16.25870      3.04587         0.008626      0.041170      0.009753
      5.78537      6.57419      5.80560        -0.044822      0.015698     -0.059098
      5.78513     16.27310      1.66708        -0.031847     -0.028183      0.046377
      3.86693     14.32804      4.41792        -0.016467      0.006333      0.027651
      3.86693      8.52765      3.05075        -0.007783     -0.035607     -0.011011
      5.80039     14.32804      5.78509        -0.007546      0.040921     -0.042917
      5.80039      8.52765      1.68358        -0.010694     -0.092174      0.015255
      3.86693     10.46111      9.88659        -0.005877     -0.014722      0.042296
      3.86693     12.39458      8.51942        -0.006751      0.016643     -0.045099
      5.80039     10.46111     11.25376        -0.003983     -0.019633     -0.047925
      5.80039     12.39458      7.15225        -0.007060      0.018360      0.054298
      3.88653     18.23544      9.89301        -0.071978      0.043878     -0.254572
      3.87528      4.61974      8.50837        -0.063764     -0.048183      0.289394
      5.81988     18.24080     11.22899        -0.084093      0.099898      0.266359
      5.81097      4.61517      7.17495        -0.082841     -0.131257     -0.292569
      3.84408      6.57563      9.87594         0.012025      0.069487      0.019028
      3.85531     16.27385      8.53442        -0.005116     -0.017793     -0.073534
      5.77864      6.57525     11.26421         0.011630      0.060094     -0.026162
      5.78499     16.28079      7.13523        -0.002141     -0.044760      0.049716
      3.86693     14.32804      9.88659         0.002788      0.008867      0.047430
      3.86693      8.52765      8.51942        -0.018955     -0.068772     -0.013069
      5.80039     14.32804     11.25376        -0.014398      0.039115     -0.036153
      5.80039      8.52765      7.15225         0.002264     -0.028276      0.048743
      3.86693     10.46111     15.35526        -0.006761     -0.017829      0.052095
      3.86693     12.39458     13.98809        -0.004681      0.016967     -0.042142
      5.80039     10.46111      0.31642        -0.006759     -0.013273     -0.063049
      5.80039     12.39458     12.62092        -0.004032      0.018713      0.060449
      3.88511     18.22628     15.36782        -0.080592      0.034060     -0.242568
      3.88100      4.61740     13.97209        -0.067706     -0.010897      0.262803
      5.81872     18.22502      0.29917        -0.061905      0.121303      0.239142
      5.81421      4.62005     12.63363        -0.084710     -0.092097     -0.248677
      3.85196      6.57632     15.33941         0.016143      0.032304      0.058180
      3.85008     16.27517     13.99493         0.016148     -0.043383     -0.034681
      5.78472      6.56500      0.33340        -0.012800      0.095485     -0.046963
      5.78295     16.28379     12.59947         0.004563     -0.067960      0.060868
      3.86693     14.32804     15.35526        -0.007503      0.043661      0.022120
      3.86693      8.52765     13.98809         0.003727     -0.035133     -0.031327
      5.80039     14.32804      0.31642         0.004079      0.013499     -0.073915
      5.80039      8.52765     12.62092        -0.018316     -0.055821      0.025747
      7.38443     24.94764      8.61518        -0.084135     -0.057739      0.452653
      0.11124      3.23966      3.98177         0.089313     -0.052244      0.279237
      2.02275      3.24174      0.73149         0.315815      0.254831     -0.021615
      0.08138      3.24356      9.48611         0.107565      0.141066      0.230610
      1.99915      3.24189      6.18371         0.156017      0.192448     -0.186014
      0.06328      3.23695     14.93937        -0.017913      0.084354      0.401139
      1.99218      3.23143     11.66932         0.142629      0.157688     -0.342474
      3.91009      3.23832      4.01660         0.098322      0.197852      0.357970
      5.82286      3.20490      0.75308         0.325334      0.231203     -0.218241
      3.91635      3.23457      9.48223        -0.025442      0.124838      0.490539
      5.83913      3.21587      6.22417         0.187957      0.176051     -0.306972
      3.92686      3.23680     14.94913        -0.060702      0.115957      0.512312
      5.85027      3.22436     11.67537         0.127210      0.152382     -0.371263
      0.09730     19.60407      3.46666         0.055488     -0.040903     -0.254557
      2.03522     19.61345      6.73748         0.051153     -0.261798      0.244654
      0.09572     19.60645      8.90990        -0.004465     -0.106601     -0.281445
      2.00711     19.62017     12.20504         0.136370     -0.197317      0.283009
      0.06071     19.61028     14.39967        -0.007434     -0.122510     -0.428922
      1.99111     19.61424      1.26591         0.116131     -0.146910      0.328615
      3.91648     19.60491      3.44840        -0.015807     -0.200710     -0.445971
      5.81072     19.63524      6.69468         0.181093     -0.199237      0.412741
      3.91925     19.61695      8.91448         0.032288     -0.201120     -0.489051
      5.84601     19.63385     12.19353         0.165958     -0.198482      0.373807
      3.92017     19.61157     14.39566        -0.062113     -0.137359     -0.547890
      5.85407     19.62451      1.24744         0.113797     -0.136236      0.412079
      7.06715      3.03964      4.54924        -0.008364      0.033631      0.061316
      1.26784      3.12595      0.11603        -0.249933     -0.068177     -0.245708
      7.06838      3.12262     10.12258        -0.013528      0.003764      0.020746
      1.25587      3.14609      5.53979        -0.090555     -0.025283     -0.073393
      7.05727      3.13027     15.59106         0.081430     -0.012797     -0.108446
      1.27905      3.15990     10.98421        -0.079147     -0.040094      0.019494
      3.18740      3.18166      4.69885         0.064333     -0.065500     -0.061957
      5.13466      3.17217      0.04629        -0.211780     -0.100495     -0.098064
      3.19971      3.15813     10.17253         0.134485     -0.009428     -0.198683
      5.17211      3.17758      5.49446        -0.199439     -0.066281      0.046005
      3.20300      3.16529     15.63386         0.139317     -0.022270     -0.196153
      5.14816      3.16238     10.97829        -0.078713     -0.049643      0.055731
      7.05773     19.76015      2.87416         0.042920     -0.015286     -0.041539
      1.29469     19.70050      7.38926        -0.051706      0.082123      0.043021
      7.06466     19.74625      8.29930         0.081350     -0.004645      0.024446
      1.27649     19.70647     12.86618        -0.075426      0.050510      0.027573
      7.06425     19.68992     13.73055         0.098971      0.048184      0.112631
      1.25495     19.70278      1.92339        -0.023458      0.020467     -0.001896
      3.19021     19.66197      2.76743         0.129510      0.080726      0.124128
      5.14747     19.64697      7.43268        -0.106401      0.109906     -0.089979
      3.21866     19.65614      8.20298         0.079627      0.090768      0.174138
      5.15452     19.67877     12.90303        -0.099770      0.076076     -0.062307
      3.20134     19.66925     13.70352         0.172243      0.055904      0.212788
      5.16770     19.68416      1.96036        -0.119678      0.040777     -0.098043
      6.42448     27.04238     10.45714         0.141904     -0.122486     -0.002718
      5.54192     26.00443     11.60356        -0.020464      0.193731      0.004972
      7.28908     26.25325     11.82103         0.024059      0.046568     -0.008386
      7.09085     23.42673     11.71889        -0.054059     -0.020221     -0.079628
      5.39553     23.95108     11.54139         0.062773     -0.212812     -0.069088
      6.10904     22.87299     10.31580         0.177312      0.136158      0.023653
      6.15630     27.16950      7.14260         0.234729      0.217854      0.166219
      6.61524     26.47078      5.55507         0.206884      0.058122     -0.128692
      4.97870     26.22228      6.20759         0.424404      0.202351      0.123313
      4.83820     24.15080      6.14408         0.401402     -0.268838      0.115114
      6.43057     23.72375      5.46782         0.132144     -0.052406     -0.024779
      5.87453     22.99635      7.00923         0.200032     -0.279356      0.181705
      0.53904     26.14751      8.59704        -0.091436      0.061526     -0.001565
      0.39978     23.65869      8.51198        -0.104868     -0.049529     -0.013117
      6.70728     24.92864     10.24412         0.046303      0.182249     -0.561340
      6.45045     25.05103      7.15522        -0.234021      0.096229     -0.319916
      6.49671     26.12102     11.05879        -0.049765     -0.028404     -0.153764
      6.32458     23.73307     10.97429        -0.132747     -0.156726      0.032636
      6.06234     26.30254      6.48949        -0.711833     -0.597804      0.194763
      5.90036     23.90951      6.41728        -0.573214      0.620751      0.051350
 -----------------------------------------------------------------------------------
    total drift:                                0.023522      0.141167      0.081475


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -901.5979685328 eV

  energy  without entropy=     -901.6879163499  energy(sigma->0) =     -901.62795114
 
 d Force = 0.2994584E+00[ 0.210E+00, 0.389E+00]  d Energy = 0.2993701E+00 0.883E-04
 d Force = 0.1007407E+02[ 0.955E+01, 0.106E+02]  d Ewald  = 0.1007336E+02 0.709E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.299370  1 .order   -0.299458   -0.389398   -0.209519
  (g-gl).g = 0.114E+01      g.g   = 0.118E+01  gl.gl    = 0.172E+01
 g(Force)  = 0.118E+01   g(Stress)= 0.000E+00 ortho     =-0.147E-01
 gamma     =   0.66154
 trial     =   0.33190
 opt step  =   0.71849  (harmonic =   0.71849) maximal distance =0.06171494
 next E    =  -901.720078   (d E  =  -0.42148)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.8143941E-01  (-0.6070931E+01)
 number of electron     596.0000138 magnetization 
 augmentation part       -4.8586969 magnetization 

  free energy =  -0.901516522415E+03  energy without entropy=  -0.901608497045E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2039369E+00  (-0.2289531E+00)
 number of electron     596.0000140 magnetization 
 augmentation part       -4.7773965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8222
  0.8222

  free energy =  -0.901720459267E+03  energy without entropy=  -0.901814213544E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2214079E-02  (-0.4950286E-02)
 number of electron     596.0000140 magnetization 
 augmentation part       -4.7657894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1029
  1.1029  1.1029

  free energy =  -0.901718245188E+03  energy without entropy=  -0.901796767412E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.9023245E-02  (-0.4679792E-02)
 number of electron     596.0000139 magnetization 
 augmentation part       -4.7727815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1783
  2.0880  1.0291  0.4177

  free energy =  -0.901727268433E+03  energy without entropy=  -0.901833670308E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.6563506E-02  (-0.1601195E-02)
 number of electron     596.0000139 magnetization 
 augmentation part       -4.7842503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1200
  2.2066  0.8483  0.8483  0.5769

  free energy =  -0.901720704927E+03  energy without entropy=  -0.901820192352E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1803175E-02  (-0.8990071E-03)
 number of electron     596.0000139 magnetization 
 augmentation part       -4.8003139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0485
  2.2693  0.8254  0.8254  0.7732  0.5490

  free energy =  -0.901718901752E+03  energy without entropy=  -0.901806938720E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.9591014E-04  (-0.2451805E-03)
 number of electron     596.0000139 magnetization 
 augmentation part       -4.7901878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0712
  2.4305  0.9405  0.9405  0.6861  0.7148  0.7148

  free energy =  -0.901718997662E+03  energy without entropy=  -0.901811733837E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1407065E-04  (-0.6792834E-04)
 number of electron     596.0000139 magnetization 
 augmentation part       -4.7907957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1190
  2.4736  1.0675  1.0675  1.0775  1.0775  0.5347  0.5347

  free energy =  -0.901718983592E+03  energy without entropy=  -0.901805298440E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   9)  ---------------------------------------



 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.8564099E-04  (-0.2619767E-04)
 number of electron     596.0000139 magnetization 
 augmentation part       -4.7873305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1299
  2.5436  1.3245  1.3245  0.9798  0.9798  0.8157  0.5358  0.5358

  free energy =  -0.901718897951E+03  energy without entropy=  -0.901808425852E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3089295E-04  (-0.1763373E-04)
 number of electron     596.0000139 magnetization 
 augmentation part       -4.7850521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1313
  2.5797  1.3119  1.3119  1.1021  1.1021  0.8536  0.8536  0.5335  0.5335

  free energy =  -0.901718928843E+03  energy without entropy=  -0.901807945220E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1453988E-04  (-0.3280272E-05)
 number of electron     596.0000139 magnetization 
 augmentation part       -4.7851060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1497
  2.5917  1.8870  1.1810  1.1810  0.8594  0.8594  0.5344  0.5344  0.9952  0.8737

  free energy =  -0.901718943383E+03  energy without entropy=  -0.901808188862E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(  12)  ---------------------------------------



 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1000596E-04  (-0.5171465E-06)
 number of electron     596.0000139 magnetization 
 augmentation part       -4.7853868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1956
  2.6805  2.0436  1.2340  1.2340  1.0262  1.0262  0.5342  0.5342  1.0636  0.8877
  0.8877

  free energy =  -0.901718953389E+03  energy without entropy=  -0.901807748539E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(  13)  ---------------------------------------



 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.1379759E-04  (-0.1087618E-05)
 number of electron     596.0000139 magnetization 
 augmentation part       -4.7856842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1768
  2.7496  2.2303  1.2844  1.2844  1.0250  1.0250  0.5332  0.5332  0.8800  0.8800
  0.8484  0.8484

  free energy =  -0.901718967187E+03  energy without entropy=  -0.901807876106E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(  14)  ---------------------------------------



 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.6500552E-05  (-0.2507325E-06)
 number of electron     596.0000139 magnetization 
 augmentation part       -4.7856842 magnetization 

  free energy =  -0.901718973687E+03  energy without entropy=  -0.901807833550E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6693       2 -87.6694       3 -87.6661       4 -87.6694       5 -87.9924
       6 -88.0148       7 -87.9789       8 -87.9769       9 -87.6544      10 -87.6432
      11 -87.6410      12 -87.6325      13 -87.6824      14 -87.6868      15 -87.6843
      16 -87.6866      17 -87.6671      18 -87.6687      19 -87.6707      20 -87.6670
      21 -87.9975      22 -87.9757      23 -87.9818      24 -87.9717      25 -87.6374
      26 -87.6467      27 -87.6376      28 -87.6423      29 -87.6836      30 -87.6776
      31 -87.6866      32 -87.6809      33 -87.6687      34 -87.6665      35 -87.6692
      36 -87.6718      37 -87.9539      38 -87.9645      39 -87.9594      40 -87.9612
      41 -87.6412      42 -87.6378      43 -87.6372      44 -87.6417      45 -87.6803
      46 -87.6833      47 -87.6803      48 -87.6848      49 -87.6657      50 -87.6662
      51 -87.6721      52 -87.6727      53 -87.9472      54 -87.9611      55 -87.9651
      56 -87.9950      57 -87.6367      58 -87.6261      59 -87.6498      60 -87.6411
      61 -87.6814      62 -87.6839      63 -87.6879      64 -87.6914      65 -87.6706
      66 -87.6696      67 -87.6702      68 -87.6727      69 -87.9650      70 -87.9577
      71 -87.9897      72 -87.9552      73 -87.6327      74 -87.6419      75 -87.6434
      76 -87.6568      77 -87.6843      78 -87.6842      79 -87.6843      80 -87.6853
      81 -87.6693      82 -87.6696      83 -87.6737      84 -87.6713      85 -87.9491
      86 -87.9566      87 -87.9495      88 -87.9631      89 -87.6366      90 -87.6375
      91 -87.6597      92 -87.6542      93 -87.6862      94 -87.6819      95 -87.6833
      96 -87.6838      97 -86.2950      98 -74.9972      99 -74.9170     100 -74.8974
     101 -74.8855     102 -74.8918     103 -74.8562     104 -74.8582     105 -74.8717
     106 -74.8608     107 -74.7829     108 -74.8667     109 -74.8520     110 -74.9442
     111 -74.8920     112 -74.9403     113 -74.8952     114 -74.8695     115 -74.8669
     116 -74.8617     117 -74.8215     118 -74.8662     119 -74.8728     120 -74.8559
     121 -74.8192     122 -38.8729     123 -38.4800     124 -38.4735     125 -38.4483
     126 -38.5036     127 -38.4102     128 -38.3098     129 -38.4700     130 -38.3764
     131 -38.3985     132 -38.3320     133 -38.4455     134 -38.6368     135 -38.4719
     136 -38.6115     137 -38.4918     138 -38.4732     139 -38.4459     140 -38.3746
     141 -38.4042     142 -38.3073     143 -38.4516     144 -38.3633     145 -38.4471
     146 -34.9134     147 -34.7316     148 -34.5607     149 -34.4735     150 -34.6599
     151 -34.8920     152 -34.9873     153 -34.8750     154 -34.7551     155 -34.7265
     156 -34.7879     157 -34.9960     158 -33.4788     159 -33.4672     160 -66.0085
     161 -66.0806     162 -52.1000     163 -52.0918     164 -52.1524     165 -52.1411
 
 
 
 E-fermi :   2.2364     XC(G=0):  -6.8228     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4526      2.00000
      2     -19.4350      2.00000
      3     -19.3998      2.00000
      4     -19.3968      2.00000
      5     -19.3904      2.00000
      6     -19.3803      2.00000
      7     -19.1500      2.00000
      8     -19.1079      2.00000
      9     -19.0972      2.00000
     10     -19.0883      2.00000
     11     -19.0849      2.00000
     12     -19.0642      2.00000
     13     -19.0605      2.00000
     14     -19.0562      2.00000
     15     -19.0539      2.00000
     16     -19.0530      2.00000
     17     -19.0507      2.00000
     18     -19.0314      2.00000
     19     -18.8235      2.00000
     20     -18.8215      2.00000
     21     -18.8108      2.00000
     22     -18.8084      2.00000
     23     -18.7664      2.00000
     24     -18.7604      2.00000
     25     -15.3909      2.00000
     26     -15.1677      2.00000
     27     -10.3566      2.00000
     28     -10.3019      2.00000
     29     -10.2541      2.00000
     30      -9.9146      2.00000
     31      -9.7866      2.00000
     32      -9.7838      2.00000
     33      -9.4744      2.00000
     34      -9.4662      2.00000
     35      -9.4618      2.00000
     36      -9.0785      2.00000
     37      -9.0657      2.00000
     38      -8.9500      2.00000
     39      -8.8902      2.00000
     40      -8.6762      2.00000
     41      -8.6615      2.00000
     42      -8.4142      2.00000
     43      -8.4124      2.00000
     44      -8.3912      2.00000
     45      -8.3451      2.00000
     46      -8.3413      2.00000
     47      -8.2775      2.00000
     48      -8.2735      2.00000
     49      -8.1909      2.00000
     50      -8.1399      2.00000
     51      -8.1251      2.00000
     52      -8.1235      2.00000
     53      -8.1194      2.00000
     54      -8.1167      2.00000
     55      -8.1157      2.00000
     56      -8.0739      2.00000
     57      -8.0613      2.00000
     58      -8.0592      2.00000
     59      -8.0480      2.00000
     60      -8.0319      2.00000
     61      -8.0128      2.00000
     62      -8.0096      2.00000
     63      -8.0006      2.00000
     64      -7.8411      2.00000
     65      -7.8206      2.00000
     66      -7.8160      2.00000
     67      -7.8131      2.00000
     68      -7.8075      2.00000
     69      -7.7951      2.00000
     70      -7.7505      2.00000
     71      -7.4540      2.00000
     72      -7.4370      2.00000
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    269      -0.2693      2.00000
    270      -0.2620      2.00000
    271      -0.2486      2.00000
    272      -0.2399      2.00000
    273      -0.1565      2.00000
    274      -0.1407      2.00000
    275      -0.1092      2.00000
    276      -0.0964      2.00000
    277      -0.0735      2.00000
    278      -0.0653      2.00000
    279       0.0130      2.00000
    280       0.0239      2.00000
    281       0.0402      2.00000
    282       0.0428      2.00000
    283       0.0627      2.00000
    284       0.0684      2.00000
    285       0.0761      2.00000
    286       0.0826      2.00000
    287       0.4308      2.00000
    288       0.4365      2.00000
    289       0.4442      2.00000
    290       0.4470      2.00000
    291       0.5688      2.00000
    292       0.5726      2.00000
    293       0.5738      2.00000
    294       0.5739      2.00000
    295       0.6173      2.00000
    296       0.6244      2.00000
    297       1.6591      2.00035
    298       2.0784      1.97496
    299       2.5003     -0.06850
    300       2.5046     -0.06740
    301       2.7743     -0.00095
    302       2.7805     -0.00082
    303       2.9954     -0.00000
    304       3.0086     -0.00000
    305       3.2585     -0.00000
    306       3.2646     -0.00000
    307       3.3259     -0.00000
    308       3.3283     -0.00000
    309       3.3289     -0.00000
    310       3.3318     -0.00000
    311       3.4077     -0.00000
    312       3.4090     -0.00000
    313       3.4099     -0.00000
    314       3.4112     -0.00000
    315       3.6002     -0.00000
    316       3.6061     -0.00000
    317       3.6132     -0.00000
    318       3.6160     -0.00000
    319       3.6240     -0.00000
    320       3.6255     -0.00000
    321       3.6382     -0.00000
    322       3.6393     -0.00000
    323       3.6449     -0.00000
    324       3.6476     -0.00000
    325       3.7811     -0.00000
    326       3.7907     -0.00000
    327       3.8007     -0.00000
    328       3.8045     -0.00000
    329       4.0652     -0.00000
    330       4.0686     -0.00000
    331       4.0712     -0.00000
    332       4.0755     -0.00000
    333       4.1415     -0.00000
    334       4.1596     -0.00000
    335       4.1860     -0.00000
    336       4.1902     -0.00000
    337       4.2225     -0.00000
    338       4.2232     -0.00000
    339       4.4072     -0.00000
    340       4.4164     -0.00000
    341       4.4180     -0.00000
    342       4.4228     -0.00000
    343       4.4481     -0.00000
    344       4.4493     -0.00000
    345       4.4512     -0.00000
    346       4.4548     -0.00000
    347       4.4805     -0.00000
    348       4.4858     -0.00000
    349       4.5531     -0.00000
    350       4.5617     -0.00000
    351       4.5683     -0.00000
    352       4.5787     -0.00000
    353       4.5895     -0.00000
    354       4.5925     -0.00000
    355       4.7982     -0.00000
    356       4.8062     -0.00000
    357       4.8084     -0.00000
    358       4.8127     -0.00000
    359       4.9461     -0.00000
    360       4.9514     -0.00000
    361       4.9660     -0.00000
    362       4.9684     -0.00000
    363       4.9688     -0.00000
    364       4.9703     -0.00000
    365       4.9732     -0.00000
    366       4.9815     -0.00000
    367       5.0410     -0.00000
    368       5.0565     -0.00000
    369       5.0913     -0.00000
    370       5.0958     -0.00000
    371       5.1009     -0.00000
    372       5.1037     -0.00000
    373       5.2769     -0.00000
    374       5.2827     -0.00000
    375       5.3625     -0.00000
    376       5.3736     -0.00000
    377       5.3776     -0.00000
    378       5.3799     -0.00000
    379       5.3835     -0.00000
    380       5.3865     -0.00000
    381       5.3887     -0.00000
    382       5.3937     -0.00000
    383       5.6277     -0.00000
    384       5.6298     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.934  26.419  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.419  36.868  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.935   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.935  -0.000
 -0.000  -0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.934
 -0.000  -0.000   7.935   0.000  -0.000  14.803   0.000  -0.000
 -0.000  -0.000   0.000   7.935  -0.000   0.000  14.803  -0.000
 -0.000  -0.000  -0.000  -0.000   7.934  -0.000  -0.000  14.802
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.003  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.002  -0.001   0.001   0.000   0.000  -0.000
  0.001   0.002   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.001   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000  -0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22164.83835-32337.04518 22937.83276    63.10915   -71.60360    97.67855
  Hartree 29157.76797-23459.71923 28847.64650    37.63084   -48.84637    67.66722
  E(xc)   -2174.63088 -2175.12915 -2170.39468     0.10863    -0.11787     0.06878
  Local  -58781.20452 48315.97489-59118.31416   -96.06566   114.26218  -163.29249
  n-local  2976.66394  2975.51616  2978.01820     0.64827     0.34328     1.42045
  augment  -397.61425  -387.16571  -397.91852    -0.21039     0.28578    -0.12666
  Kinetic  6785.14161  6778.62561  6616.44078    -4.94912     5.92042    -3.99401
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -6.6867691    -26.5916044    -44.3381119      0.2717121      0.2438176     -0.5781731
  in kB       -2.9660259    -11.7951416    -19.6668957      0.1205224      0.1081493     -0.2564582
  external PRESSURE =     -11.4760211 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.448E-01 0.276E+02 0.166E+01   -.354E-01 -.276E+02 -.167E+01   -.117E-01 -.535E-01 0.496E-01   -.208E-05 -.202E-03 0.496E-04
   0.206E-01 -.160E+02 0.165E+01   -.173E-01 0.159E+02 -.164E+01   -.712E-02 0.563E-01 -.563E-01   -.463E-06 0.219E-03 0.719E-04
   0.217E-01 0.275E+02 0.153E+01   -.172E-01 -.274E+02 -.151E+01   -.977E-02 -.584E-01 -.656E-01   0.151E-05 -.212E-03 0.398E-04
   0.318E-01 -.163E+02 0.892E+00   -.274E-01 0.162E+02 -.904E+00   -.854E-02 0.725E-01 0.530E-01   0.154E-05 0.292E-03 0.218E-04
   0.148E+01 -.135E+03 -.279E+02   -.158E+01 0.134E+03 0.296E+02   -.114E-01 0.831E+00 -.166E+01   0.350E-04 0.191E-02 -.950E-05
   0.368E+01 0.149E+03 0.484E+02   -.370E+01 -.148E+03 -.502E+02   -.547E-01 -.886E+00 0.184E+01   0.124E-03 -.170E-02 0.127E-03
   0.296E+01 -.129E+03 0.540E+02   -.288E+01 0.128E+03 -.556E+02   -.111E+00 0.954E+00 0.177E+01   0.715E-05 0.155E-02 -.145E-03
   0.247E+01 0.152E+03 -.360E+02   -.242E+01 -.151E+03 0.377E+02   -.135E+00 -.896E+00 -.178E+01   -.820E-04 -.130E-02 -.133E-03
   0.126E+01 0.109E+03 0.568E+01   -.119E+01 -.110E+03 -.606E+01   -.498E-01 0.398E+00 0.244E+00   0.485E-05 -.103E-02 -.826E-04
   0.849E+00 -.101E+03 0.436E+01   -.771E+00 0.101E+03 -.391E+01   -.463E-01 -.445E+00 -.316E+00   -.109E-04 0.128E-02 0.233E-04
   0.868E+00 0.106E+03 0.236E+01   -.787E+00 -.107E+03 -.192E+01   -.409E-01 0.408E+00 -.310E+00   -.176E-04 -.996E-03 0.226E-03
   0.865E+00 -.103E+03 0.439E+01   -.769E+00 0.103E+03 -.485E+01   -.640E-01 -.373E+00 0.333E+00   -.206E-04 0.125E-02 -.304E-03
   -.114E+00 -.587E+02 0.361E+01   0.895E-01 0.585E+02 -.347E+01   0.793E-02 0.243E+00 -.130E+00   -.541E-05 0.725E-03 0.308E-04
   -.218E-01 0.715E+02 0.155E+01   -.143E-01 -.713E+02 -.173E+01   0.988E-02 -.284E+00 0.171E+00   -.127E-05 -.674E-03 0.406E-04
   -.700E-02 -.572E+02 0.274E+01   -.627E-03 0.570E+02 -.286E+01   -.387E-02 0.279E+00 0.131E+00   0.244E-06 0.747E-03 0.738E-04
   -.301E-01 0.719E+02 0.138E+01   0.262E-01 -.717E+02 -.125E+01   -.833E-02 -.268E+00 -.130E+00   -.128E-06 -.763E-03 0.273E-04
   0.122E-01 0.274E+02 -.821E+00   -.145E-01 -.273E+02 0.797E+00   -.400E-02 -.438E-01 0.644E-01   0.106E-05 -.241E-03 -.124E-03
   0.301E-01 -.144E+02 0.141E+00   -.215E-01 0.143E+02 -.123E+00   -.113E-01 0.624E-01 -.573E-01   -.835E-06 0.288E-03 -.138E-04
   -.669E-02 0.275E+02 -.140E+01   0.644E-02 -.274E+02 0.141E+01   -.453E-02 -.637E-01 -.484E-01   0.896E-06 -.243E-03 -.663E-04
   0.112E-01 -.145E+02 0.105E+01   -.883E-02 0.145E+02 -.108E+01   -.685E-02 0.585E-01 0.621E-01   -.981E-06 0.221E-03 -.273E-04
   0.934E+00 -.121E+03 -.484E+02   -.923E+00 0.120E+03 0.501E+02   -.109E+00 0.959E+00 -.167E+01   0.112E-04 0.100E-02 0.777E-04
   0.179E+01 0.137E+03 0.432E+02   -.185E+01 -.136E+03 -.449E+02   -.268E-01 -.879E+00 0.175E+01   -.249E-04 -.802E-03 0.818E-04
   0.636E+00 -.128E+03 0.296E+02   -.602E+00 0.127E+03 -.313E+02   -.959E-01 0.872E+00 0.166E+01   -.151E-04 0.393E-03 -.385E-03
   0.147E+01 0.139E+03 -.375E+02   -.147E+01 -.138E+03 0.391E+02   -.458E-01 -.814E+00 -.167E+01   0.235E-04 -.101E-02 0.236E-03
   0.681E+00 0.105E+03 -.565E+00   -.627E+00 -.105E+03 0.136E+00   -.374E-01 0.420E+00 0.292E+00   -.904E-05 -.125E-02 -.178E-04
   0.752E+00 -.902E+02 -.621E+00   -.667E+00 0.906E+02 0.106E+01   -.573E-01 -.406E+00 -.329E+00   -.182E-06 0.131E-02 0.307E-03
   0.491E+00 0.106E+03 -.537E+01   -.421E+00 -.107E+03 0.575E+01   -.415E-01 0.414E+00 -.232E+00   -.122E-04 -.135E-02 0.188E-03
   0.959E+00 -.910E+02 0.519E+01   -.890E+00 0.914E+02 -.562E+01   -.513E-01 -.417E+00 0.250E+00   -.774E-05 0.130E-02 0.268E-04
   -.974E-01 -.556E+02 -.129E+01   0.723E-01 0.555E+02 0.143E+01   0.151E-02 0.223E+00 -.122E+00   -.123E-05 0.981E-03 0.722E-04
   -.737E-01 0.688E+02 -.228E+00   0.587E-01 -.686E+02 0.828E-01   -.350E-03 -.234E+00 0.150E+00   -.533E-05 -.805E-03 -.130E-04
   -.113E+00 -.567E+02 -.323E+01   0.102E+00 0.566E+02 0.309E+01   -.252E-02 0.228E+00 0.115E+00   0.224E-05 0.107E-02 0.387E-04
   -.141E+00 0.690E+02 0.156E+01   0.116E+00 -.689E+02 -.142E+01   -.231E-02 -.238E+00 -.128E+00   -.341E-05 -.713E-03 0.249E-04
   0.577E-01 0.278E+02 -.951E+00   -.539E-01 -.278E+02 0.928E+00   -.905E-02 -.605E-01 0.733E-01   0.161E-05 -.219E-03 0.990E-05
   0.195E-01 -.159E+02 -.170E+01   -.221E-01 0.159E+02 0.173E+01   -.437E-02 0.426E-01 -.741E-01   0.156E-05 0.459E-03 0.297E-05
   0.127E-01 0.278E+02 -.356E-01   -.941E-02 -.278E+02 0.547E-01   -.816E-02 -.511E-01 -.623E-01   -.142E-05 -.210E-03 0.990E-04
   -.699E-02 -.154E+02 -.200E+01   0.647E-02 0.153E+02 0.200E+01   -.418E-02 0.738E-01 0.553E-01   -.327E-06 0.453E-03 -.628E-04
   0.227E+00 -.146E+03 -.502E+02   -.271E+00 0.145E+03 0.518E+02   -.337E-01 0.760E+00 -.158E+01   0.175E-05 0.842E-03 0.459E-04
   0.905E+00 0.149E+03 0.334E+02   -.911E+00 -.148E+03 -.351E+02   -.442E-01 -.674E+00 0.160E+01   0.565E-04 -.161E-02 0.835E-04
   0.527E+00 -.148E+03 0.412E+02   -.559E+00 0.148E+03 -.428E+02   -.465E-01 0.739E+00 0.161E+01   0.262E-04 0.117E-02 -.115E-03
   0.738E+00 0.145E+03 -.512E+02   -.748E+00 -.144E+03 0.528E+02   -.571E-01 -.730E+00 -.164E+01   -.208E-04 -.102E-02 0.239E-03
   0.827E+00 0.112E+03 -.116E+01   -.760E+00 -.113E+03 0.728E+00   -.798E-01 0.429E+00 0.306E+00   0.979E-05 -.135E-02 -.271E-03
   0.545E+00 -.994E+02 -.730E+01   -.477E+00 0.998E+02 0.777E+01   -.625E-01 -.495E+00 -.326E+00   -.970E-06 0.130E-02 0.248E-04
   0.970E+00 0.112E+03 -.128E+01   -.888E+00 -.112E+03 0.169E+01   -.559E-01 0.447E+00 -.260E+00   -.170E-04 -.122E-02 -.132E-04
   0.475E+00 -.965E+02 -.544E+01   -.423E+00 0.968E+02 0.505E+01   -.304E-01 -.380E+00 0.283E+00   -.121E-05 0.130E-02 -.129E-03
   -.587E-01 -.610E+02 -.137E+01   0.536E-01 0.608E+02 0.153E+01   -.101E-01 0.267E+00 -.157E+00   -.140E-05 0.104E-02 -.909E-04
   0.737E-02 0.713E+02 -.250E+01   -.143E-01 -.711E+02 0.235E+01   -.132E-01 -.256E+00 0.148E+00   0.889E-06 -.967E-03 -.478E-04
   -.133E+00 -.611E+02 -.198E+00   0.986E-01 0.610E+02 0.921E-01   0.549E-02 0.181E+00 0.543E-01   -.283E-05 0.945E-03 -.104E-03
   -.142E+00 0.704E+02 -.196E+01   0.120E+00 -.702E+02 0.211E+01   0.186E-02 -.266E+00 -.125E+00   0.204E-06 -.986E-03 -.628E-04
   -.437E-01 0.276E+02 0.164E+01   0.427E-01 -.276E+02 -.167E+01   -.566E-02 -.484E-01 0.630E-01   0.683E-06 -.210E-03 0.484E-04
   -.218E-01 -.159E+02 0.167E+01   0.243E-01 0.159E+02 -.163E+01   -.725E-02 0.521E-01 -.682E-01   -.847E-06 0.228E-03 0.740E-04
   -.241E-01 0.275E+02 0.151E+01   0.238E-01 -.275E+02 -.152E+01   -.621E-02 -.647E-01 -.516E-01   -.224E-05 -.215E-03 0.414E-04
   -.333E-01 -.163E+02 0.912E+00   0.341E-01 0.163E+02 -.905E+00   -.585E-02 0.596E-01 0.448E-01   -.147E-05 0.295E-03 0.238E-04
   0.972E+00 -.134E+03 -.271E+02   -.858E+00 0.133E+03 0.286E+02   -.179E+00 0.722E+00 -.151E+01   0.155E-04 0.195E-02 0.921E-04
   -.127E+01 0.149E+03 0.492E+02   0.128E+01 -.148E+03 -.507E+02   -.281E-01 -.648E+00 0.148E+01   -.138E-04 -.148E-02 -.421E-04
   -.274E+01 -.126E+03 0.550E+02   0.259E+01 0.125E+03 -.565E+02   0.131E+00 0.516E+00 0.150E+01   -.377E-04 0.129E-02 -.303E-03
   -.215E+01 0.153E+03 -.376E+02   0.201E+01 -.152E+03 0.391E+02   0.583E-01 -.642E+00 -.148E+01   0.241E-04 -.141E-02 -.190E-03
   -.189E+00 0.108E+03 0.557E+01   0.227E+00 -.108E+03 -.601E+01   -.345E-01 0.475E+00 0.271E+00   -.347E-06 -.956E-03 -.827E-04
   0.190E+00 -.997E+02 0.461E+01   -.157E+00 0.100E+03 -.413E+01   -.190E-01 -.490E+00 -.325E+00   0.607E-05 0.121E-02 0.409E-04
   -.174E+00 0.108E+03 0.234E+01   0.169E+00 -.108E+03 -.198E+01   -.134E-01 0.337E+00 -.256E+00   0.109E-04 -.968E-03 0.246E-03
   -.560E-01 -.103E+03 0.424E+01   0.477E-01 0.104E+03 -.468E+01   0.133E-01 -.357E+00 0.342E+00   0.195E-04 0.125E-02 -.306E-03
   -.163E+00 -.586E+02 0.340E+01   0.147E+00 0.584E+02 -.330E+01   0.859E-03 0.246E+00 -.994E-01   0.417E-05 0.739E-03 0.124E-04
   -.254E+00 0.715E+02 0.169E+01   0.257E+00 -.713E+02 -.183E+01   -.963E-02 -.290E+00 0.148E+00   -.109E-05 -.683E-03 0.602E-04
   -.141E+00 -.572E+02 0.256E+01   0.147E+00 0.570E+02 -.273E+01   -.140E-01 0.276E+00 0.162E+00   -.432E-05 0.753E-03 0.709E-04
   -.138E+00 0.723E+02 0.180E+01   0.137E+00 -.721E+02 -.157E+01   -.107E-01 -.356E+00 -.233E+00   0.275E-06 -.751E-03 0.383E-04
   -.165E-01 0.274E+02 -.808E+00   0.215E-01 -.274E+02 0.797E+00   -.104E-01 -.608E-01 0.524E-01   -.229E-05 -.242E-03 -.121E-03
   -.277E-01 -.144E+02 0.124E+00   0.271E-01 0.143E+02 -.114E+00   -.518E-02 0.635E-01 -.527E-01   0.375E-06 0.290E-03 -.141E-04
   0.880E-02 0.275E+02 -.141E+01   0.891E-03 -.274E+02 0.142E+01   -.127E-01 -.540E-01 -.535E-01   -.131E-05 -.244E-03 -.676E-04
   -.104E-01 -.146E+02 0.107E+01   0.128E-01 0.145E+02 -.107E+01   -.854E-02 0.649E-01 0.484E-01   -.306E-06 0.221E-03 -.288E-04
   0.163E+01 -.122E+03 -.501E+02   -.157E+01 0.121E+03 0.515E+02   -.125E+00 0.665E+00 -.138E+01   -.866E-06 0.910E-03 0.174E-03
   0.102E+01 0.137E+03 0.429E+02   -.922E+00 -.136E+03 -.444E+02   -.156E+00 -.749E+00 0.163E+01   0.211E-04 -.104E-02 0.147E-03
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 -----------------------------------------------------------------------------------------------
   0.466E+03 0.376E+01 -.385E+01   0.327E-12 0.118E-11 -.142E-13   -.466E+03 -.363E+01 0.392E+01   0.516E-02 -.278E-02 -.219E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.002320     -0.005844      0.043450
      0.00000     12.39458      3.05075        -0.003888      0.015908     -0.042035
      1.93346     10.46111      5.78509        -0.005314     -0.015228     -0.044799
      1.93346     12.39458      1.68358        -0.004191      0.017535      0.040951
      0.03075     18.23721      4.43019        -0.108132     -0.148797     -0.019270
      0.02889      4.61256      3.03163        -0.077279      0.139497      0.039318
      1.96572     18.23386      5.77824        -0.031981     -0.127412      0.101025
      1.96906      4.62334      1.69023        -0.089852      0.126033     -0.076889
     -0.02363      6.57274      4.41212         0.021263      0.045388     -0.138611
     -0.01966     16.27740      3.05467         0.032160     -0.054437      0.136028
      1.90947      6.57813      5.78930         0.039830      0.009494      0.131530
      1.91017     16.27429      1.67464         0.031801     -0.009396     -0.124797
      0.00000     14.32804      4.41792        -0.016905      0.073400      0.005606
      0.00000      8.52765      3.05075        -0.026260     -0.079961     -0.001223
      1.93346     14.32804      5.78509        -0.011551      0.080069      0.001927
      1.93346      8.52765      1.68358        -0.012356     -0.077408     -0.000796
      0.00000     10.46111      9.88659        -0.006377     -0.017164      0.040076
      0.00000     12.39458      8.51942        -0.002756      0.017164     -0.040412
      1.93346     10.46111     11.25376        -0.004845     -0.016558     -0.039550
      1.93346     12.39458      7.15225        -0.004558      0.015022      0.037929
      0.02893     18.24497      9.88712        -0.097334     -0.130797      0.000707
      0.01908      4.60821      8.51103        -0.083515      0.135659      0.077510
      1.96008     18.24537     11.24513        -0.061809     -0.142802      0.009154
      1.94879      4.60825      7.15521        -0.044826      0.174473     -0.027407
     -0.01985      6.57645      9.88098         0.016156      0.018591     -0.137297
     -0.01914     16.27597      8.52614         0.027437     -0.012982      0.114259
      1.91290      6.57469     11.25846         0.028223      0.029984      0.147656
      1.91933     16.27371      7.15868         0.017228     -0.020788     -0.185617
      0.00000     14.32804      9.88659        -0.023626      0.045155      0.020918
      0.00000      8.52765      8.51942        -0.015423     -0.063767      0.003917
      1.93346     14.32804     11.25376        -0.013178      0.075434     -0.020451
      1.93346      8.52765      7.15225        -0.027355     -0.058583      0.012432
      0.00000     10.46111     15.35526        -0.005364     -0.018731      0.050231
      0.00000     12.39458     13.98809        -0.007055      0.020787     -0.041597
      1.93346     10.46111      0.31642        -0.004932     -0.003908     -0.043427
      1.93346     12.39458     12.62092        -0.004755      0.013645      0.050896
      0.02116     18.23955     15.36037        -0.078337     -0.187331     -0.015922
      0.01551      4.60550     13.97945        -0.049977      0.231285     -0.016602
      1.95422     18.24201      0.30823        -0.078505     -0.181059      0.001222
      1.95055      4.60400     12.62732        -0.066797      0.173024     -0.033337
     -0.01714      6.57474     15.34807        -0.013074      0.008167     -0.126092
     -0.01687     16.27695     13.98774         0.005815     -0.029914      0.135884
      1.91789      6.58117      0.31217         0.026083      0.027869      0.156337
      1.91689     16.27880     12.61377         0.021696     -0.027585     -0.113169
      0.00000     14.32804     15.35526        -0.015240      0.060540     -0.004588
      0.00000      8.52765     13.98809        -0.020166     -0.066747     -0.008022
      1.93346     14.32804      0.31642        -0.029390      0.057060     -0.051913
      1.93346      8.52765     12.62092        -0.019489     -0.097011      0.019022
      3.86693     10.46111      4.41792        -0.006733     -0.003772      0.034606
      3.86693     12.39458      3.05075        -0.004776      0.012107     -0.032729
      5.80039     10.46111      5.78509        -0.006523     -0.018727     -0.057104
      5.80039     12.39458      1.68358        -0.005022      0.017931      0.051843
      3.88470     18.22955      4.40499        -0.064804     -0.237773     -0.008004
      3.88786      4.61105      3.05743        -0.024813      0.258768     -0.002421
      5.81128     18.24885      5.75903        -0.016178     -0.224896      0.051094
      5.81710      4.58937      1.69316        -0.086022      0.234888      0.028349
      3.85057      6.58056      4.42315         0.003083      0.017481     -0.162909
      3.84790     16.26532      3.04046         0.014022     -0.000660      0.158613
      5.78514      6.57035      5.79921        -0.017761      0.004377      0.109821
      5.78505     16.27628      1.67254         0.004938      0.002214     -0.101718
      3.86693     14.32804      4.41792        -0.015482      0.060640      0.000731
      3.86693      8.52765      3.05075        -0.007183     -0.079033      0.010193
      5.80039     14.32804      5.78509        -0.007891      0.086725     -0.014121
      5.80039      8.52765      1.68358        -0.012246     -0.128604     -0.003581
      3.86693     10.46111      9.88659        -0.005404     -0.015921      0.040660
      3.86693     12.39458      8.51942        -0.005880      0.017725     -0.042549
      5.80039     10.46111     11.25376        -0.003092     -0.019052     -0.045335
      5.80039     12.39458      7.15225        -0.006182      0.018910      0.050850
      3.88822     18.25207      9.88130        -0.063441     -0.267509      0.080041
      3.87719      4.60180      8.51646        -0.055430      0.240500      0.047956
      5.82112     18.25954     11.23807        -0.066940     -0.192041     -0.003507
      5.81123      4.59588      7.16612        -0.035291      0.159682     -0.034151
      3.84592      6.57424      9.88222         0.012457      0.029640     -0.151009
      3.85663     16.27856      8.52701         0.001854     -0.034782      0.112484
      5.78010      6.57326     11.25812         0.020803      0.025527      0.136557
      5.78697     16.28430      7.14318        -0.006569     -0.030315     -0.152545
      3.86693     14.32804      9.88659         0.001865      0.060812      0.019150
      3.86693      8.52765      8.51942        -0.017387     -0.096071      0.004201
      5.80039     14.32804     11.25376        -0.014231      0.077870     -0.017150
      5.80039      8.52765      7.15225        -0.002062     -0.072657      0.025920
      3.86693     10.46111     15.35526        -0.005749     -0.018958      0.050573
      3.86693     12.39458     13.98809        -0.004035      0.019174     -0.040467
      5.80039     10.46111      0.31642        -0.005798     -0.013174     -0.060533
      5.80039     12.39458     12.62092        -0.003338      0.018368      0.058436
      3.88652     18.24392     15.35891        -0.072143     -0.248441      0.008611
      3.88215      4.59969     13.98201        -0.038405      0.305691     -0.032073
      5.82037     18.24466      0.30685        -0.065229     -0.165770      0.000301
      5.81588      4.60117     12.62513        -0.078810      0.181606     -0.016367
      3.85378      6.57336     15.34708         0.014416      0.019379     -0.130870
      3.85275     16.27892     13.98840         0.005433     -0.041499      0.135972
      5.78537      6.56262      0.32647         0.006373      0.074272      0.116419
      5.78452     16.28627     12.60587         0.011734     -0.030780     -0.106119
      3.86693     14.32804     15.35526        -0.005752      0.084202     -0.002147
      3.86693      8.52765     13.98809         0.002299     -0.075875     -0.007172
      5.80039     14.32804      0.31642        -0.000427      0.052101     -0.053992
      5.80039      8.52765     12.62092        -0.018049     -0.093061      0.011820
      7.39223     24.94617      8.61242        -0.083437     -0.024824      0.583674
      0.10863      3.23451      4.00256         0.409698     -0.022189      0.095342
      2.02869      3.24146      0.71875        -0.213218     -0.008404     -0.611742
      0.08370      3.24292      9.50168        -0.122418     -0.056094      0.576324
      2.00003      3.24165      6.16830        -0.033968     -0.002405     -0.517877
      0.06368      3.23667     14.95591        -0.131616     -0.124022      0.696683
      1.99314      3.23202     11.65008         0.028441      0.001197     -0.576775
      3.91327      3.24184      4.03341        -0.130682     -0.033323      0.747699
      5.82653      3.20817      0.73302         0.126470      0.027125     -0.570903
      3.91676      3.23716      9.50102        -0.073049     -0.053594      0.689412
      5.84030      3.21646      6.20526        -0.004571     -0.006417     -0.648333
      3.92801      3.23963     14.96736        -0.183248     -0.100497      0.808377
      5.85117      3.22497     11.65502         0.037550     -0.013044     -0.607189
      0.09881     19.60654      3.44883        -0.013633      0.113557     -0.430289
      2.03408     19.61286      6.75648         0.024623     -0.123350      0.387842
      0.09621     19.60848      8.89384        -0.077886      0.051523     -0.469504
      2.00755     19.62008     12.22343         0.026991     -0.046345      0.496766
      0.06046     19.60945     14.38121        -0.038391      0.045003     -0.605296
      1.99108     19.61354      1.28450         0.053076      0.018488      0.519628
      3.91622     19.60004      3.42974        -0.056588      0.032301     -0.672629
      5.81389     19.63122      6.71608         0.016237      0.001068      0.728671
      3.92151     19.61171      8.89483        -0.084043      0.032310     -0.791973
      5.84764     19.63219     12.21438         0.063817     -0.030460      0.606692
      3.92024     19.60819     14.37599        -0.081883      0.049368     -0.723304
      5.85370     19.62363      1.26793         0.054545      0.041073      0.618794
      7.07533      3.05803      4.57899        -0.324073     -0.072236      0.303706
      1.26677      3.14434      0.08010         0.264597     -0.030592      0.165220
      7.07067      3.14151     10.15579         0.208360     -0.005171     -0.167088
      1.25768      3.16661      5.50787         0.098390     -0.052963      0.085700
      7.05978      3.14827     15.62142         0.195825     -0.041714     -0.208196
      1.28153      3.17977     10.95339         0.030312     -0.078800      0.122927
      3.19137      3.20025      4.73192         0.267230     -0.102910     -0.262610
      5.13731      3.18966      0.01540        -0.036808     -0.138380      0.083682
      3.20405      3.17770     10.20230         0.174239     -0.054679     -0.247519
      5.17240      3.19682      5.46450        -0.022265     -0.109453      0.238424
      3.20585      3.18443     15.66477         0.255121     -0.062865     -0.306550
      5.15021      3.18168     10.94827         0.008046     -0.091764      0.144441
      7.06261     19.74179      2.84132         0.106167      0.009876     -0.003174
      1.29751     19.68115      7.41989        -0.006833      0.112038     -0.002100
      7.06901     19.72780      8.26837         0.149189      0.024212      0.070451
      1.27934     19.68697     12.89715         0.028494      0.084045     -0.065163
      7.06899     19.67156     13.70051         0.128900      0.088745      0.145124
      1.25834     19.68307      1.95397         0.041443      0.058483     -0.055059
      3.19593     19.64394      2.73640         0.164405      0.119433      0.175000
      5.14902     19.63032      7.46262         0.035488      0.152717     -0.251695
      3.22241     19.63794      8.17214         0.180400      0.133970      0.292590
      5.15712     19.66062     12.93283        -0.008950      0.116918     -0.158850
      3.20662     19.65074     13.67350         0.184801      0.102059      0.239629
      5.16961     19.66504      1.98940        -0.065596      0.081589     -0.162188
      6.43197     27.04004     10.45196         0.137732     -0.176632     -0.007245
      5.53435     26.01008     11.59505         0.104419      0.132028     -0.112232
      7.28564     26.25348     11.82349        -0.133057     -0.045966     -0.189645
      7.08774     23.42535     11.72194        -0.233959      0.117566     -0.301109
      5.38745     23.94618     11.53331         0.217218     -0.170857     -0.211942
      6.11676     22.87434     10.31124         0.163693      0.123619     -0.040338
      6.16511     27.16978      7.14872         0.164617     -0.036182     -0.062159
      6.60908     26.47048      5.56077         0.259442      0.003285     -0.238773
      4.97861     26.22821      6.21859         0.238321      0.105424      0.090464
      4.83728     24.14368      6.15446         0.248839     -0.152772      0.099899
      6.42506     23.72457      5.47262         0.163328      0.007783     -0.076796
      5.88357     22.99445      7.01473         0.167053     -0.044063      0.003210
      0.53715     26.14435      8.59670        -0.000829      0.147125     -0.003524
      0.39798     23.66155      8.51127        -0.013977     -0.166942     -0.023053
      6.70990     24.92761     10.23320        -0.005898      0.232071     -0.466537
      6.45694     25.04982      7.16951        -0.620785      0.147209     -0.937209
      6.49537     26.11119     11.04680         0.018311      0.349872      0.157238
      6.32445     23.74249     10.95984        -0.105689     -0.549428      0.513617
      6.05728     26.29385      6.48990        -0.373638     -0.102048      0.754500
      5.89695     23.91798      6.41983        -0.308019      0.080117      0.454056
 -----------------------------------------------------------------------------------
    total drift:                                0.008633      0.129263      0.048795


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -901.7189736875 eV

  energy  without entropy=     -901.8078335505  energy(sigma->0) =     -901.74859364
 
 d Force = 0.1210696E+00[-0.190E-02, 0.244E+00]  d Energy = 0.1210052E+00 0.644E-04
 d Force = 0.1041113E+02[ 0.970E+01, 0.111E+02]  d Ewald  = 0.1040952E+02 0.162E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.1129943E+00  (-0.9524860E+01)
 number of electron     596.0000103 magnetization 
 augmentation part       -4.7871129 magnetization 

  free energy =  -0.901605972933E+03  energy without entropy=  -0.901697071351E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3518251E+00  (-0.3811267E+00)
 number of electron     596.0000102 magnetization 
 augmentation part       -4.7000037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  0.7735

  free energy =  -0.901957798062E+03  energy without entropy=  -0.902040535871E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1995484E-01  (-0.6419662E-02)
 number of electron     596.0000102 magnetization 
 augmentation part       -4.7056106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2725
  1.2725  1.2725

  free energy =  -0.901937843221E+03  energy without entropy=  -0.902027619161E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1984814E-02  (-0.5582988E-02)
 number of electron     596.0000102 magnetization 
 augmentation part       -4.7613228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0131
  1.5324  1.2070  0.2999

  free energy =  -0.901939828035E+03  energy without entropy=  -0.901990051014E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.7479778E-02  (-0.3661270E-02)
 number of electron     596.0000101 magnetization 
 augmentation part       -4.7617984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9363
  1.6133  1.0983  0.7901  0.2433

  free energy =  -0.901932348257E+03  energy without entropy=  -0.902024835413E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.4334779E-03  (-0.7482629E-03)
 number of electron     596.0000101 magnetization 
 augmentation part       -4.7496247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0388
  2.1341  0.9337  0.9350  0.9350  0.2563

  free energy =  -0.901932781735E+03  energy without entropy=  -0.902022634047E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1612563E-03  (-0.1388512E-03)
 number of electron     596.0000101 magnetization 
 augmentation part       -4.7474716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0996
  2.3106  1.1326  1.1326  0.8828  0.8828  0.2560

  free energy =  -0.901932942991E+03  energy without entropy=  -0.902019806021E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3277462E-04  (-0.3062548E-04)
 number of electron     596.0000101 magnetization 
 augmentation part       -4.7472236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1464
  2.4140  1.3743  1.3743  0.8704  0.8678  0.8678  0.2559

  free energy =  -0.901932975766E+03  energy without entropy=  -0.902019167230E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3403320E-04  (-0.1510359E-04)
 number of electron     596.0000101 magnetization 
 augmentation part       -4.7443400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1520
  2.3962  1.4640  1.4640  0.2559  0.9403  0.9403  0.8776  0.8776

  free energy =  -0.901933009799E+03  energy without entropy=  -0.902019418481E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.2825925E-04  (-0.3058993E-05)
 number of electron     596.0000101 magnetization 
 augmentation part       -4.7444030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2073
  2.5221  1.7740  1.3102  1.3102  0.2559  0.8527  0.8527  1.1157  0.8724

  free energy =  -0.901933038058E+03  energy without entropy=  -0.902019607807E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.3368688E-04  (-0.1024422E-05)
 number of electron     596.0000101 magnetization 
 augmentation part       -4.7445723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2300
  2.6040  1.8935  1.3367  1.3367  0.2559  0.8686  0.8686  1.1762  0.9800  0.9800

  free energy =  -0.901933071745E+03  energy without entropy=  -0.902019523601E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.2892770E-04  (-0.8596607E-06)
 number of electron     596.0000101 magnetization 
 augmentation part       -4.7445622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2098
  2.6136  2.0462  1.3181  1.3181  1.1494  1.1494  0.2559  0.8313  0.8313  0.9714
  0.8228

  free energy =  -0.901933100673E+03  energy without entropy=  -0.902019564963E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(  13)  ---------------------------------------



 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1982837E-04  (-0.3832369E-06)
 number of electron     596.0000101 magnetization 
 augmentation part       -4.7446908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2737
  2.6856  2.0031  1.4866  1.4866  1.4021  1.4021  0.2559  0.8478  0.8478  0.9932
  0.9370  0.9370

  free energy =  -0.901933120501E+03  energy without entropy=  -0.902019613417E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(  14)  ---------------------------------------



 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.3096243E-04  (-0.9353251E-06)
 number of electron     596.0000101 magnetization 
 augmentation part       -4.7447988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3044
  2.9569  2.2376  1.7662  1.7662  0.2559  1.1236  1.1236  1.1139  1.1139  0.8363
  0.8363  0.9133  0.9133

  free energy =  -0.901933151464E+03  energy without entropy=  -0.902019613031E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(  15)  ---------------------------------------



 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1264216E-04  (-0.3425637E-06)
 number of electron     596.0000101 magnetization 
 augmentation part       -4.7448581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3394
  3.6892  2.4557  1.8618  1.2092  1.2092  1.3911  1.3911  0.2559  0.8474  0.8474
  1.0925  0.8902  0.8902  0.7209

  free energy =  -0.901933164106E+03  energy without entropy=  -0.902019591756E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(  16)  ---------------------------------------



 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.5780581E-05  (-0.3373077E-06)
 number of electron     596.0000101 magnetization 
 augmentation part       -4.7448581 magnetization 

  free energy =  -0.901933169886E+03  energy without entropy=  -0.902019598459E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6794       2 -87.6796       3 -87.6763       4 -87.6798       5 -88.0103
       6 -88.0215       7 -87.9928       8 -87.9858       9 -87.6654      10 -87.6580
      11 -87.6541      12 -87.6493      13 -87.6931      14 -87.6971      15 -87.6953
      16 -87.6983      17 -87.6777      18 -87.6795      19 -87.6803      20 -87.6771
      21 -88.0199      22 -87.9975      23 -88.0026      24 -87.9890      25 -87.6535
      26 -87.6642      27 -87.6541      28 -87.6562      29 -87.6969      30 -87.6894
      31 -87.6982      32 -87.6909      33 -87.6793      34 -87.6773      35 -87.6794
      36 -87.6815      37 -87.9829      38 -87.9928      39 -87.9850      40 -87.9879
      41 -87.6596      42 -87.6562      43 -87.6514      44 -87.6589      45 -87.6931
      46 -87.6954      47 -87.6916      48 -87.6952      49 -87.6765      50 -87.6770
      51 -87.6822      52 -87.6825      53 -87.9705      54 -87.9805      55 -87.9880
      56 -88.0064      57 -87.6507      58 -87.6424      59 -87.6641      60 -87.6573
      61 -87.6937      62 -87.6956      63 -87.6987      64 -87.7016      65 -87.6797
      66 -87.6797      67 -87.6801      68 -87.6826      69 -87.9918      70 -87.9833
      71 -88.0147      72 -87.9809      73 -87.6492      74 -87.6572      75 -87.6595
      76 -87.6712      77 -87.6957      78 -87.6929      79 -87.6960      80 -87.6957
      81 -87.6792      82 -87.6791      83 -87.6832      84 -87.6812      85 -87.9804
      86 -87.9889      87 -87.9793      88 -87.9921      89 -87.6531      90 -87.6552
      91 -87.6726      92 -87.6709      93 -87.6960      94 -87.6925      95 -87.6938
      96 -87.6945      97 -86.2936      98 -74.9825      99 -74.8973     100 -74.9013
     101 -74.8736     102 -74.8846     103 -74.8500     104 -74.8566     105 -74.8476
     106 -74.8616     107 -74.7970     108 -74.8669     109 -74.8529     110 -74.9395
     111 -74.8857     112 -74.9482     113 -74.8879     114 -74.8753     115 -74.8598
     116 -74.8638     117 -74.8156     118 -74.8631     119 -74.8720     120 -74.8600
     121 -74.8226     122 -38.7311     123 -38.4746     124 -38.5281     125 -38.4493
     126 -38.5980     127 -38.4378     128 -38.4079     129 -38.4322     130 -38.4937
     131 -38.4505     132 -38.4780     133 -38.4841     134 -38.6512     135 -38.4691
     136 -38.6670     137 -38.5004     138 -38.5598     139 -38.4614     140 -38.4783
     141 -38.4670     142 -38.4296     143 -38.4880     144 -38.5007     145 -38.4941
     146 -34.9640     147 -34.7557     148 -34.5954     149 -34.5877     150 -34.7569
     151 -34.9654     152 -34.9277     153 -34.6045     154 -34.8286     155 -34.8117
     156 -34.6049     157 -34.9151     158 -33.4866     159 -33.4947     160 -66.0540
     161 -66.0435     162 -52.1207     163 -52.1176     164 -52.0962     165 -52.0889
 
 
 
 E-fermi :   2.2275     XC(G=0):  -6.8223     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4936      2.00000
      2     -19.4799      2.00000
      3     -19.4577      2.00000
      4     -19.4534      2.00000
      5     -19.4460      2.00000
      6     -19.4371      2.00000
      7     -19.1531      2.00000
      8     -19.1471      2.00000
      9     -19.1448      2.00000
     10     -19.1159      2.00000
     11     -19.1157      2.00000
     12     -19.1083      2.00000
     13     -19.1043      2.00000
     14     -19.0828      2.00000
     15     -19.0821      2.00000
     16     -19.0805      2.00000
     17     -19.0778      2.00000
     18     -19.0596      2.00000
     19     -18.8294      2.00000
     20     -18.8207      2.00000
     21     -18.8203      2.00000
     22     -18.8119      2.00000
     23     -18.7777      2.00000
     24     -18.7676      2.00000
     25     -15.4159      2.00000
     26     -15.2066      2.00000
     27     -10.3602      2.00000
     28     -10.3125      2.00000
     29     -10.2617      2.00000
     30      -9.9181      2.00000
     31      -9.7940      2.00000
     32      -9.7916      2.00000
     33      -9.4758      2.00000
     34      -9.4708      2.00000
     35      -9.4642      2.00000
     36      -9.0757      2.00000
     37      -9.0696      2.00000
     38      -8.9521      2.00000
     39      -8.8788      2.00000
     40      -8.6715      2.00000
     41      -8.6644      2.00000
     42      -8.4240      2.00000
     43      -8.4217      2.00000
     44      -8.3955      2.00000
     45      -8.3498      2.00000
     46      -8.3476      2.00000
     47      -8.2848      2.00000
     48      -8.2783      2.00000
     49      -8.2137      2.00000
     50      -8.1426      2.00000
     51      -8.1356      2.00000
     52      -8.1273      2.00000
     53      -8.1261      2.00000
     54      -8.1252      2.00000
     55      -8.1240      2.00000
     56      -8.0783      2.00000
     57      -8.0712      2.00000
     58      -8.0704      2.00000
     59      -8.0456      2.00000
     60      -8.0415      2.00000
     61      -8.0311      2.00000
     62      -8.0106      2.00000
     63      -8.0057      2.00000
     64      -7.8438      2.00000
     65      -7.8392      2.00000
     66      -7.8314      2.00000
     67      -7.8211      2.00000
     68      -7.8180      2.00000
     69      -7.7999      2.00000
     70      -7.7605      2.00000
     71      -7.4677      2.00000
     72      -7.4441      2.00000
     73      -7.4114      2.00000
     74      -7.4078      2.00000
     75      -7.4053      2.00000
     76      -7.4041      2.00000
     77      -7.2325      2.00000
     78      -7.2195      2.00000
     79      -7.2105      2.00000
     80      -7.2097      2.00000
     81      -7.0505      2.00000
     82      -7.0038      2.00000
     83      -6.9971      2.00000
     84      -6.9008      2.00000
     85      -6.8895      2.00000
     86      -6.8003      2.00000
     87      -6.7984      2.00000
     88      -6.7973      2.00000
     89      -6.7951      2.00000
     90      -6.4907      2.00000
     91      -6.2000      2.00000
     92      -6.1841      2.00000
     93      -6.1388      2.00000
     94      -6.1145      2.00000
     95      -6.1101      2.00000
     96      -6.0880      2.00000
     97      -6.0840      2.00000
     98      -6.0812      2.00000
     99      -6.0764      2.00000
    100      -6.0346      2.00000
    101      -6.0329      2.00000
    102      -6.0229      2.00000
    103      -5.6532      2.00000
    104      -5.5119      2.00000
    105      -5.5037      2.00000
    106      -5.4501      2.00000
    107      -5.4298      2.00000
    108      -5.4092      2.00000
    109      -5.4076      2.00000
    110      -5.4026      2.00000
    111      -5.4002      2.00000
    112      -5.1486      2.00000
    113      -5.1484      2.00000
    114      -5.1480      2.00000
    115      -5.1480      2.00000
    116      -5.0500      2.00000
    117      -5.0482      2.00000
    118      -5.0245      2.00000
    119      -4.8470      2.00000
    120      -4.8175      2.00000
    121      -4.8081      2.00000
    122      -4.8032      2.00000
    123      -4.7421      2.00000
    124      -4.7251      2.00000
    125      -4.7154      2.00000
    126      -4.7152      2.00000
    127      -4.7084      2.00000
    128      -4.7049      2.00000
    129      -4.6931      2.00000
    130      -4.6861      2.00000
    131      -4.6783      2.00000
    132      -4.4163      2.00000
    133      -4.3997      2.00000
    134      -4.3976      2.00000
    135      -4.3912      2.00000
    136      -4.3867      2.00000
    137      -4.1541      2.00000
    138      -4.1190      2.00000
    139      -4.1140      2.00000
    140      -4.0355      2.00000
    141      -4.0302      2.00000
    142      -4.0194      2.00000
    143      -3.8765      2.00000
    144      -3.8730      2.00000
    145      -3.8304      2.00000
    146      -3.8263      2.00000
    147      -3.8130      2.00000
    148      -3.6297      2.00000
    149      -3.6293      2.00000
    150      -3.4106      2.00000
    151      -3.4065      2.00000
    152      -3.3938      2.00000
    153      -3.3898      2.00000
    154      -3.3767      2.00000
    155      -3.3682      2.00000
    156      -3.3629      2.00000
    157      -3.3556      2.00000
    158      -3.3502      2.00000
    159      -3.3394      2.00000
    160      -3.3337      2.00000
    161      -3.3204      2.00000
    162      -3.2835      2.00000
    163      -3.2804      2.00000
    164      -3.0481      2.00000
    165      -3.0398      2.00000
    166      -2.9589      2.00000
    167      -2.9501      2.00000
    168      -2.9432      2.00000
    169      -2.9355      2.00000
    170      -2.9271      2.00000
    171      -2.9180      2.00000
    172      -2.7264      2.00000
    173      -2.7190      2.00000
    174      -2.6982      2.00000
    175      -2.6886      2.00000
    176      -2.6843      2.00000
    177      -2.6142      2.00000
    178      -2.5476      2.00000
    179      -2.5401      2.00000
    180      -2.5287      2.00000
    181      -2.4823      2.00000
    182      -2.4714      2.00000
    183      -2.4663      2.00000
    184      -2.4555      2.00000
    185      -2.4519      2.00000
    186      -2.4488      2.00000
    187      -2.4359      2.00000
    188      -2.4284      2.00000
    189      -2.4228      2.00000
    190      -2.3768      2.00000
    191      -2.3718      2.00000
    192      -2.3625      2.00000
    193      -2.3413      2.00000
    194      -2.3375      2.00000
    195      -2.3196      2.00000
    196      -2.3159      2.00000
    197      -2.1807      2.00000
    198      -2.1787      2.00000
    199      -2.1341      2.00000
    200      -2.1120      2.00000
    201      -2.1117      2.00000
    202      -1.9937      2.00000
    203      -1.9895      2.00000
    204      -1.9857      2.00000
    205      -1.9838      2.00000
    206      -1.9175      2.00000
    207      -1.9160      2.00000
    208      -1.9106      2.00000
    209      -1.9072      2.00000
    210      -1.7954      2.00000
    211      -1.7852      2.00000
    212      -1.7835      2.00000
    213      -1.7495      2.00000
    214      -1.7438      2.00000
    215      -1.7087      2.00000
    216      -1.7019      2.00000
    217      -1.6938      2.00000
    218      -1.6785      2.00000
    219      -1.4791      2.00000
    220      -1.4773      2.00000
    221      -1.4001      2.00000
    222      -1.3376      2.00000
    223      -1.3178      2.00000
    224      -1.3136      2.00000
    225      -1.2783      2.00000
    226      -1.2773      2.00000
    227      -1.2480      2.00000
    228      -1.1303      2.00000
    229      -1.1293      2.00000
    230      -1.1173      2.00000
    231      -1.1165      2.00000
    232      -1.1141      2.00000
    233      -1.1130      2.00000
    234      -1.0928      2.00000
    235      -1.0851      2.00000
    236      -1.0781      2.00000
    237      -1.0741      2.00000
    238      -0.9482      2.00000
    239      -0.9336      2.00000
    240      -0.9295      2.00000
    241      -0.9212      2.00000
    242      -0.9200      2.00000
    243      -0.9191      2.00000
    244      -0.8336      2.00000
    245      -0.8319      2.00000
    246      -0.6601      2.00000
    247      -0.6072      2.00000
    248      -0.5471      2.00000
    249      -0.5439      2.00000
    250      -0.5163      2.00000
    251      -0.5136      2.00000
    252      -0.4694      2.00000
    253      -0.4678      2.00000
    254      -0.4662      2.00000
    255      -0.4649      2.00000
    256      -0.4618      2.00000
    257      -0.4115      2.00000
    258      -0.3911      2.00000
    259      -0.3169      2.00000
    260      -0.3125      2.00000
    261      -0.2946      2.00000
    262      -0.2864      2.00000
    263      -0.2759      2.00000
    264      -0.2693      2.00000
    265      -0.1568      2.00000
    266      -0.1542      2.00000
    267      -0.0464      2.00000
    268      -0.0345      2.00000
    269       0.0100      2.00000
    270       0.0519      2.00000
    271       0.0602      2.00000
    272       0.0641      2.00000
    273       0.0693      2.00000
    274       0.0744      2.00000
    275       0.1621      2.00000
    276       0.1628      2.00000
    277       0.2125      2.00000
    278       0.2135      2.00000
    279       0.3196      2.00000
    280       0.3197      2.00000
    281       0.3866      2.00000
    282       0.3876      2.00000
    283       0.4848      2.00000
    284       0.4862      2.00000
    285       0.5054      2.00000
    286       0.5062      2.00000
    287       0.5782      2.00000
    288       0.6417      2.00000
    289       0.7585      2.00000
    290       0.7640      2.00000
    291       0.7734      2.00000
    292       0.7792      2.00000
    293       0.8874      2.00000
    294       0.9948      2.00000
    295       1.2509      2.00000
    296       1.3839      2.00000
    297       1.6799      2.00075
    298       2.0675      1.97996
    299       2.2781      0.58659
    300       2.4243     -0.04687
    301       2.4280     -0.05085
    302       2.4619     -0.07000
    303       2.4622     -0.07005
    304       2.5243     -0.05671
    305       2.5284     -0.05490
    306       2.5492     -0.04535
    307       2.6718     -0.00733
    308       2.8379     -0.00014
    309       2.8390     -0.00013
    310       2.9512     -0.00000
    311       3.0894     -0.00000
    312       3.0910     -0.00000
    313       3.1911     -0.00000
    314       3.1930     -0.00000
    315       3.1936     -0.00000
    316       3.1977     -0.00000
    317       3.2082     -0.00000
    318       3.2822     -0.00000
    319       3.2835     -0.00000
    320       3.2879     -0.00000
    321       3.2907     -0.00000
    322       3.3232     -0.00000
    323       3.3265     -0.00000
    324       3.3516     -0.00000
    325       3.3524     -0.00000
    326       3.3647     -0.00000
    327       3.3730     -0.00000
    328       3.4361     -0.00000
    329       3.4412     -0.00000
    330       3.4426     -0.00000
    331       3.4447     -0.00000
    332       3.4472     -0.00000
    333       3.5116     -0.00000
    334       3.5544     -0.00000
    335       3.5581     -0.00000
    336       3.5599     -0.00000
    337       3.5627     -0.00000
    338       3.5967     -0.00000
    339       3.5986     -0.00000
    340       3.6021     -0.00000
    341       3.6042     -0.00000
    342       3.8163     -0.00000
    343       3.8183     -0.00000
    344       3.9655     -0.00000
    345       4.0195     -0.00000
    346       4.0213     -0.00000
    347       4.0254     -0.00000
    348       4.0276     -0.00000
    349       4.0840     -0.00000
    350       4.0857     -0.00000
    351       4.1056     -0.00000
    352       4.1177     -0.00000
    353       4.1240     -0.00000
    354       4.1309     -0.00000
    355       4.3199     -0.00000
    356       4.3249     -0.00000
    357       4.3303     -0.00000
    358       4.3332     -0.00000
    359       4.3384     -0.00000
    360       4.3532     -0.00000
    361       4.4223     -0.00000
    362       4.4277     -0.00000
    363       4.4542     -0.00000
    364       4.4627     -0.00000
    365       4.5507     -0.00000
    366       4.5750     -0.00000
    367       4.6678     -0.00000
    368       4.6759     -0.00000
    369       4.6786     -0.00000
    370       4.6816     -0.00000
    371       4.7662     -0.00000
    372       4.7865     -0.00000
    373       4.7913     -0.00000
    374       4.8499     -0.00000
    375       4.9434     -0.00000
    376       4.9462     -0.00000
    377       4.9658     -0.00000
    378       4.9712     -0.00000
    379       4.9762     -0.00000
    380       4.9797     -0.00000
    381       5.0439     -0.00000
    382       5.0498     -0.00000
    383       5.0555     -0.00000
    384       5.0703     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3961      2.00000
      2     -19.3941      2.00000
      3     -19.3718      2.00000
      4     -19.3658      2.00000
      5     -19.3596      2.00000
      6     -19.3547      2.00000
      7     -19.3492      2.00000
      8     -19.3387      2.00000
      9     -19.3383      2.00000
     10     -19.3291      2.00000
     11     -19.3243      2.00000
     12     -19.3076      2.00000
     13     -18.9362      2.00000
     14     -18.9336      2.00000
     15     -18.9213      2.00000
     16     -18.9086      2.00000
     17     -18.8908      2.00000
     18     -18.8869      2.00000
     19     -18.8808      2.00000
     20     -18.8727      2.00000
     21     -18.8690      2.00000
     22     -18.8613      2.00000
     23     -18.8409      2.00000
     24     -18.8318      2.00000
     25     -15.4159      2.00000
     26     -15.2065      2.00000
     27     -10.3602      2.00000
     28     -10.3124      2.00000
     29      -9.7345      2.00000
     30      -9.7324      2.00000
     31      -9.4053      2.00000
     32      -9.3984      2.00000
     33      -9.2953      2.00000
     34      -9.2927      2.00000
     35      -9.2920      2.00000
     36      -9.2905      2.00000
     37      -9.0069      2.00000
     38      -8.9998      2.00000
     39      -8.9973      2.00000
     40      -8.9938      2.00000
     41      -8.9827      2.00000
     42      -8.9746      2.00000
     43      -8.8790      2.00000
     44      -8.6720      2.00000
     45      -8.6619      2.00000
     46      -8.6581      2.00000
     47      -8.6553      2.00000
     48      -8.5114      2.00000
     49      -8.5048      2.00000
     50      -8.3268      2.00000
     51      -8.3183      2.00000
     52      -8.3135      2.00000
     53      -8.3128      2.00000
     54      -8.2137      2.00000
     55      -8.0372      2.00000
     56      -8.0330      2.00000
     57      -8.0325      2.00000
     58      -8.0314      2.00000
     59      -7.9991      2.00000
     60      -7.9952      2.00000
     61      -7.9937      2.00000
     62      -7.9854      2.00000
     63      -7.9761      2.00000
     64      -7.9712      2.00000
     65      -7.7066      2.00000
     66      -7.7051      2.00000
     67      -7.6992      2.00000
     68      -7.6972      2.00000
     69      -7.6797      2.00000
     70      -7.6717      2.00000
     71      -7.6704      2.00000
     72      -7.6656      2.00000
     73      -7.3353      2.00000
     74      -7.3319      2.00000
     75      -7.3211      2.00000
     76      -7.3083      2.00000
     77      -7.2982      2.00000
     78      -7.2888      2.00000
     79      -7.2815      2.00000
     80      -7.2705      2.00000
     81      -7.2514      2.00000
     82      -7.2417      2.00000
     83      -7.2288      2.00000
     84      -7.2190      2.00000
     85      -7.1945      2.00000
     86      -7.1870      2.00000
     87      -6.5907      2.00000
     88      -6.5768      2.00000
     89      -6.5514      2.00000
     90      -6.5493      2.00000
     91      -6.0723      2.00000
     92      -6.0675      2.00000
     93      -6.0663      2.00000
     94      -6.0626      2.00000
     95      -6.0416      2.00000
     96      -6.0384      2.00000
     97      -6.0222      2.00000
     98      -5.9697      2.00000
     99      -5.9627      2.00000
    100      -5.9613      2.00000
    101      -5.9529      2.00000
    102      -5.9392      2.00000
    103      -5.9375      2.00000
    104      -5.4475      2.00000
    105      -5.4350      2.00000
    106      -5.3669      2.00000
    107      -5.3556      2.00000
    108      -5.3247      2.00000
    109      -5.3124      2.00000
    110      -5.0248      2.00000
    111      -5.0210      2.00000
    112      -5.0153      2.00000
    113      -5.0146      2.00000
    114      -4.8062      2.00000
    115      -4.8049      2.00000
    116      -4.8030      2.00000
    117      -4.8003      2.00000
    118      -4.7893      2.00000
    119      -4.7607      2.00000
    120      -4.7083      2.00000
    121      -4.5587      2.00000
    122      -4.5557      2.00000
    123      -4.5412      2.00000
    124      -4.5403      2.00000
    125      -4.3567      2.00000
    126      -4.3554      2.00000
    127      -4.3456      2.00000
    128      -4.3422      2.00000
    129      -4.2922      2.00000
    130      -4.2802      2.00000
    131      -4.2767      2.00000
    132      -4.2719      2.00000
    133      -4.2118      2.00000
    134      -4.1809      2.00000
    135      -4.1542      2.00000
    136      -4.0223      2.00000
    137      -3.9353      2.00000
    138      -3.9274      2.00000
    139      -3.9158      2.00000
    140      -3.8991      2.00000
    141      -3.8756      2.00000
    142      -3.8311      2.00000
    143      -3.6389      2.00000
    144      -3.6243      2.00000
    145      -3.5669      2.00000
    146      -3.5582      2.00000
    147      -3.5497      2.00000
    148      -3.5464      2.00000
    149      -3.2853      2.00000
    150      -3.2805      2.00000
    151      -3.2742      2.00000
    152      -3.2687      2.00000
    153      -3.2580      2.00000
    154      -3.2328      2.00000
    155      -3.2129      2.00000
    156      -3.2072      2.00000
    157      -3.1891      2.00000
    158      -3.1030      2.00000
    159      -3.1003      2.00000
    160      -3.0906      2.00000
    161      -3.0845      2.00000
    162      -3.0623      2.00000
    163      -3.0536      2.00000
    164      -3.0403      2.00000
    165      -3.0329      2.00000
    166      -2.9962      2.00000
    167      -2.9786      2.00000
    168      -2.9758      2.00000
    169      -2.9717      2.00000
    170      -2.9514      2.00000
    171      -2.9336      2.00000
    172      -2.9224      2.00000
    173      -2.9157      2.00000
    174      -2.9086      2.00000
    175      -2.9037      2.00000
    176      -2.8121      2.00000
    177      -2.7897      2.00000
    178      -2.7432      2.00000
    179      -2.7178      2.00000
    180      -2.6367      2.00000
    181      -2.6346      2.00000
    182      -2.5717      2.00000
    183      -2.5375      2.00000
    184      -2.4385      2.00000
    185      -2.4282      2.00000
    186      -2.4109      2.00000
    187      -2.4051      2.00000
    188      -2.3740      2.00000
    189      -2.3682      2.00000
    190      -2.3648      2.00000
    191      -2.3628      2.00000
    192      -2.3519      2.00000
    193      -2.3199      2.00000
    194      -2.2526      2.00000
    195      -2.2499      2.00000
    196      -2.2478      2.00000
    197      -2.2396      2.00000
    198      -2.2317      2.00000
    199      -2.2193      2.00000
    200      -2.1864      2.00000
    201      -2.1846      2.00000
    202      -2.1791      2.00000
    203      -2.1755      2.00000
    204      -2.1737      2.00000
    205      -2.1672      2.00000
    206      -2.0733      2.00000
    207      -2.0719      2.00000
    208      -1.9692      2.00000
    209      -1.9615      2.00000
    210      -1.9331      2.00000
    211      -1.9251      2.00000
    212      -1.9132      2.00000
    213      -1.9092      2.00000
    214      -1.7938      2.00000
    215      -1.7490      2.00000
    216      -1.7336      2.00000
    217      -1.7177      2.00000
    218      -1.7150      2.00000
    219      -1.7068      2.00000
    220      -1.7005      2.00000
    221      -1.6960      2.00000
    222      -1.6918      2.00000
    223      -1.6675      2.00000
    224      -1.6661      2.00000
    225      -1.6599      2.00000
    226      -1.6594      2.00000
    227      -1.6337      2.00000
    228      -1.6218      2.00000
    229      -1.5315      2.00000
    230      -1.5236      2.00000
    231      -1.5163      2.00000
    232      -1.5146      2.00000
    233      -1.4023      2.00000
    234      -1.3419      2.00000
    235      -1.3384      2.00000
    236      -1.2323      2.00000
    237      -1.2263      2.00000
    238      -1.2063      2.00000
    239      -1.2003      2.00000
    240      -1.1752      2.00000
    241      -1.1706      2.00000
    242      -1.0497      2.00000
    243      -1.0447      2.00000
    244      -1.0354      2.00000
    245      -1.0333      2.00000
    246      -1.0281      2.00000
    247      -1.0223      2.00000
    248      -1.0211      2.00000
    249      -1.0184      2.00000
    250      -1.0135      2.00000
    251      -1.0066      2.00000
    252      -0.9191      2.00000
    253      -0.6483      2.00000
    254      -0.6252      2.00000
    255      -0.6047      2.00000
    256      -0.6039      2.00000
    257      -0.6028      2.00000
    258      -0.6024      2.00000
    259      -0.5736      2.00000
    260      -0.5728      2.00000
    261      -0.5673      2.00000
    262      -0.5638      2.00000
    263      -0.5344      2.00000
    264      -0.5324      2.00000
    265      -0.5295      2.00000
    266      -0.5277      2.00000
    267      -0.4251      2.00000
    268      -0.4142      2.00000
    269      -0.2716      2.00000
    270      -0.2667      2.00000
    271      -0.2520      2.00000
    272      -0.2475      2.00000
    273      -0.1650      2.00000
    274      -0.1498      2.00000
    275      -0.1163      2.00000
    276      -0.1041      2.00000
    277      -0.0835      2.00000
    278      -0.0747      2.00000
    279       0.0010      2.00000
    280       0.0081      2.00000
    281       0.0251      2.00000
    282       0.0261      2.00000
    283       0.0589      2.00000
    284       0.0626      2.00000
    285       0.0730      2.00000
    286       0.0763      2.00000
    287       0.4203      2.00000
    288       0.4232      2.00000
    289       0.4305      2.00000
    290       0.4338      2.00000
    291       0.5609      2.00000
    292       0.5643      2.00000
    293       0.5649      2.00000
    294       0.5651      2.00000
    295       0.6092      2.00000
    296       0.6160      2.00000
    297       1.6762      2.00068
    298       2.0717      1.96891
    299       2.4969     -0.06701
    300       2.5007     -0.06586
    301       2.7680     -0.00089
    302       2.7733     -0.00078
    303       2.9886     -0.00000
    304       2.9993     -0.00000
    305       3.2502     -0.00000
    306       3.2561     -0.00000
    307       3.3209     -0.00000
    308       3.3240     -0.00000
    309       3.3244     -0.00000
    310       3.3255     -0.00000
    311       3.3945     -0.00000
    312       3.3956     -0.00000
    313       3.3968     -0.00000
    314       3.3972     -0.00000
    315       3.5867     -0.00000
    316       3.5927     -0.00000
    317       3.6059     -0.00000
    318       3.6075     -0.00000
    319       3.6158     -0.00000
    320       3.6172     -0.00000
    321       3.6270     -0.00000
    322       3.6286     -0.00000
    323       3.6328     -0.00000
    324       3.6352     -0.00000
    325       3.7744     -0.00000
    326       3.7822     -0.00000
    327       3.7899     -0.00000
    328       3.7911     -0.00000
    329       4.0487     -0.00000
    330       4.0528     -0.00000
    331       4.0546     -0.00000
    332       4.0558     -0.00000
    333       4.1243     -0.00000
    334       4.1415     -0.00000
    335       4.1715     -0.00000
    336       4.1747     -0.00000
    337       4.2157     -0.00000
    338       4.2165     -0.00000
    339       4.3877     -0.00000
    340       4.3944     -0.00000
    341       4.3971     -0.00000
    342       4.4003     -0.00000
    343       4.4414     -0.00000
    344       4.4423     -0.00000
    345       4.4442     -0.00000
    346       4.4470     -0.00000
    347       4.4703     -0.00000
    348       4.4751     -0.00000
    349       4.5334     -0.00000
    350       4.5427     -0.00000
    351       4.5508     -0.00000
    352       4.5605     -0.00000
    353       4.5699     -0.00000
    354       4.5731     -0.00000
    355       4.7849     -0.00000
    356       4.7919     -0.00000
    357       4.7956     -0.00000
    358       4.7981     -0.00000
    359       4.9296     -0.00000
    360       4.9334     -0.00000
    361       4.9539     -0.00000
    362       4.9560     -0.00000
    363       4.9570     -0.00000
    364       4.9578     -0.00000
    365       4.9647     -0.00000
    366       4.9738     -0.00000
    367       5.0309     -0.00000
    368       5.0455     -0.00000
    369       5.0755     -0.00000
    370       5.0799     -0.00000
    371       5.0841     -0.00000
    372       5.0874     -0.00000
    373       5.2678     -0.00000
    374       5.2729     -0.00000
    375       5.3633     -0.00000
    376       5.3706     -0.00000
    377       5.3725     -0.00000
    378       5.3769     -0.00000
    379       5.3814     -0.00000
    380       5.3907     -0.00000
    381       5.3927     -0.00000
    382       5.3972     -0.00000
    383       5.6174     -0.00000
    384       5.6199     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.935  26.421  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.421  36.871  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.935   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.935  -0.000
 -0.000  -0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.934
 -0.000  -0.000   7.935   0.000  -0.000  14.804   0.000  -0.000
 -0.000  -0.000   0.000   7.935  -0.000   0.000  14.804  -0.000
 -0.000  -0.000  -0.000  -0.000   7.934  -0.000  -0.000  14.803
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.003  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002   0.001   0.000   0.000  -0.000
  0.001   0.001   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.002  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.001   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000  -0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22223.94315-32383.71337 22943.71145    59.61413   -68.31337    98.33486
  Hartree 29191.66719-23446.98824 28814.30322    36.87254   -49.53264    68.08463
  E(xc)   -2174.78936 -2175.56880 -2170.59481     0.09799    -0.12674     0.09092
  Local  -58867.01549 48343.86099-59084.55807   -92.52949   112.10499  -163.69217
  n-local  2972.23535  2970.94880  2975.41421     0.66096     0.70967     0.82338
  augment  -397.50999  -386.55337  -397.98661    -0.18182     0.24681    -0.11241
  Kinetic  6786.79555  6785.75180  6614.11936    -4.43749     5.60590    -3.67151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.3225939    -29.9111814    -43.2402458      0.0968285      0.6946191     -0.1423011
  in kB       -1.0302246    -13.2675944    -19.1799192      0.0429498      0.3081097     -0.0631200
  external PRESSURE =     -11.1592460 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.474E-01 0.276E+02 0.165E+01   -.384E-01 -.276E+02 -.166E+01   -.110E-01 -.524E-01 0.507E-01   -.726E-06 -.193E-03 0.192E-04
   0.245E-01 -.160E+02 0.166E+01   -.220E-01 0.159E+02 -.165E+01   -.592E-02 0.589E-01 -.564E-01   0.105E-05 0.253E-03 0.966E-05
   0.244E-01 0.275E+02 0.151E+01   -.202E-01 -.274E+02 -.149E+01   -.921E-02 -.578E-01 -.669E-01   -.911E-05 -.171E-03 0.389E-04
   0.317E-01 -.163E+02 0.905E+00   -.275E-01 0.163E+02 -.916E+00   -.803E-02 0.731E-01 0.528E-01   -.797E-05 0.254E-03 -.279E-04
   0.171E+01 -.137E+03 -.293E+02   -.176E+01 0.136E+03 0.310E+02   -.485E-01 0.907E+00 -.164E+01   -.775E-04 0.878E-03 0.157E-03
   0.424E+01 0.150E+03 0.497E+02   -.421E+01 -.149E+03 -.515E+02   -.104E+00 -.879E+00 0.177E+01   -.517E-04 -.559E-03 -.144E-03
   0.301E+01 -.130E+03 0.563E+02   -.295E+01 0.129E+03 -.579E+02   -.128E+00 0.920E+00 0.162E+01   0.878E-05 0.136E-02 0.272E-03
   0.246E+01 0.153E+03 -.379E+02   -.244E+01 -.152E+03 0.395E+02   -.124E+00 -.928E+00 -.169E+01   -.609E-04 -.736E-03 -.576E-05
   0.128E+01 0.109E+03 0.607E+01   -.121E+01 -.109E+03 -.644E+01   -.534E-01 0.316E+00 0.183E+00   -.113E-04 -.912E-03 -.431E-04
   0.868E+00 -.100E+03 0.396E+01   -.792E+00 0.101E+03 -.353E+01   -.579E-01 -.340E+00 -.276E+00   -.110E-04 0.988E-03 0.480E-04
   0.104E+01 0.106E+03 0.172E+01   -.958E+00 -.106E+03 -.132E+01   -.640E-01 0.392E+00 -.202E+00   -.312E-04 -.888E-03 -.437E-04
   0.104E+01 -.102E+03 0.501E+01   -.943E+00 0.103E+03 -.542E+01   -.883E-01 -.336E+00 0.248E+00   -.292E-04 0.936E-03 0.226E-04
   -.818E-01 -.586E+02 0.353E+01   0.588E-01 0.585E+02 -.340E+01   0.775E-02 0.232E+00 -.115E+00   -.343E-05 0.683E-03 0.418E-04
   -.503E-02 0.715E+02 0.165E+01   -.293E-01 -.713E+02 -.181E+01   0.916E-02 -.277E+00 0.155E+00   -.186E-05 -.629E-03 0.644E-05
   0.288E-01 -.573E+02 0.274E+01   -.328E-01 0.571E+02 -.287E+01   -.430E-02 0.308E+00 0.150E+00   -.128E-04 0.661E-03 0.277E-04
   0.823E-02 0.720E+02 0.142E+01   -.895E-02 -.718E+02 -.127E+01   -.907E-02 -.308E+00 -.155E+00   -.192E-04 -.600E-03 0.261E-04
   0.153E-01 0.274E+02 -.806E+00   -.175E-01 -.273E+02 0.786E+00   -.365E-02 -.456E-01 0.609E-01   0.329E-05 -.109E-03 0.189E-04
   0.302E-01 -.144E+02 0.130E+00   -.220E-01 0.143E+02 -.116E+00   -.105E-01 0.657E-01 -.548E-01   0.133E-05 0.257E-03 0.431E-04
   0.101E-02 0.275E+02 -.141E+01   0.469E-03 -.274E+02 0.142E+01   -.581E-02 -.639E-01 -.478E-01   -.149E-05 -.102E-03 -.903E-06
   0.171E-01 -.145E+02 0.105E+01   -.146E-01 0.145E+02 -.108E+01   -.667E-02 0.582E-01 0.634E-01   -.629E-05 0.257E-03 0.469E-04
   0.859E+00 -.122E+03 -.502E+02   -.832E+00 0.121E+03 0.518E+02   -.111E+00 0.104E+01 -.160E+01   -.529E-04 0.916E-03 0.757E-04
   0.184E+01 0.138E+03 0.451E+02   -.188E+01 -.137E+03 -.467E+02   -.437E-01 -.929E+00 0.167E+01   -.744E-05 -.107E-02 -.397E-05
   0.662E+00 -.129E+03 0.316E+02   -.636E+00 0.128E+03 -.332E+02   -.929E-01 0.913E+00 0.157E+01   0.203E-04 0.122E-02 -.113E-04
   0.160E+01 0.140E+03 -.393E+02   -.160E+01 -.139E+03 0.409E+02   -.447E-01 -.847E+00 -.156E+01   0.254E-05 -.114E-02 -.903E-04
   0.674E+00 0.104E+03 0.222E-01   -.623E+00 -.105E+03 -.414E+00   -.407E-01 0.364E+00 0.205E+00   -.404E-05 -.870E-03 -.294E-04
   0.689E+00 -.896E+02 -.123E+01   -.610E+00 0.899E+02 0.164E+01   -.533E-01 -.388E+00 -.225E+00   -.175E-04 0.970E-03 0.180E-04
   0.543E+00 0.106E+03 -.597E+01   -.476E+00 -.106E+03 0.631E+01   -.512E-01 0.365E+00 -.137E+00   -.690E-05 -.854E-03 -.570E-05
   0.109E+01 -.903E+02 0.577E+01   -.102E+01 0.906E+02 -.618E+01   -.651E-01 -.421E+00 0.157E+00   -.248E-04 0.973E-03 0.163E-04
   -.805E-01 -.558E+02 -.128E+01   0.573E-01 0.556E+02 0.144E+01   0.121E-02 0.267E+00 -.147E+00   0.154E-05 0.631E-03 0.259E-04
   -.472E-01 0.689E+02 -.157E+00   0.334E-01 -.688E+02 0.590E-02   -.561E-03 -.254E+00 0.156E+00   0.592E-06 -.506E-03 -.301E-04
   -.839E-01 -.568E+02 -.321E+01   0.764E-01 0.566E+02 0.306E+01   -.400E-02 0.259E+00 0.131E+00   -.696E-05 0.609E-03 -.199E-04
   -.726E-01 0.692E+02 0.156E+01   0.568E-01 -.690E+02 -.141E+01   -.458E-02 -.267E+00 -.144E+00   -.953E-05 -.539E-03 0.167E-05
   0.522E-01 0.278E+02 -.936E+00   -.490E-01 -.278E+02 0.918E+00   -.801E-02 -.615E-01 0.706E-01   0.124E-05 -.135E-03 -.374E-04
   0.209E-01 -.159E+02 -.172E+01   -.230E-01 0.159E+02 0.175E+01   -.409E-02 0.467E-01 -.692E-01   0.172E-05 0.249E-03 -.537E-04
   0.182E-01 0.278E+02 -.356E-01   -.149E-01 -.278E+02 0.533E-01   -.794E-02 -.512E-01 -.615E-01   -.482E-05 -.160E-03 -.149E-04
   -.114E-02 -.154E+02 -.200E+01   0.186E-02 0.153E+02 0.200E+01   -.524E-02 0.732E-01 0.552E-01   -.153E-05 0.251E-03 -.456E-04
   0.220E+00 -.147E+03 -.522E+02   -.259E+00 0.146E+03 0.538E+02   -.365E-01 0.907E+00 -.155E+01   0.485E-05 0.994E-03 -.539E-04
   0.762E+00 0.151E+03 0.350E+02   -.769E+00 -.150E+03 -.366E+02   -.325E-01 -.906E+00 0.162E+01   0.685E-05 -.117E-02 0.117E-03
   0.726E+00 -.150E+03 0.431E+02   -.754E+00 0.149E+03 -.447E+02   -.478E-01 0.827E+00 0.155E+01   -.179E-04 0.885E-03 -.462E-04
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   -.111E+01 -.379E+02 -.154E+02   0.181E+01 0.423E+02 0.186E+02   -.586E+00 -.448E+01 -.317E+01   0.165E-04 -.504E-03 0.195E-03
   -.278E+02 -.128E+02 0.697E+02   0.304E+02 0.137E+02 -.739E+02   -.266E+01 -.907E+00 0.446E+01   -.158E-03 -.266E-03 0.780E-03
   0.640E+02 -.104E+02 0.336E+02   -.696E+02 0.103E+02 -.350E+02   0.535E+01 0.201E+00 0.141E+01   0.457E-03 -.220E-03 0.559E-03
   0.655E+02 -.284E+02 0.351E+02   -.710E+02 0.293E+02 -.364E+02   0.526E+01 -.996E+00 0.135E+01   0.434E-03 0.255E-04 0.535E-03
   -.243E+02 -.190E+02 0.719E+02   0.268E+02 0.181E+02 -.763E+02   -.254E+01 0.992E+00 0.454E+01   -.949E-04 0.107E-03 0.699E-03
   0.755E+01 0.486E+01 -.975E+01   -.747E+01 -.946E+01 0.126E+02   0.421E-01 0.470E+01 -.286E+01   0.709E-04 0.398E-03 0.176E-03
   -.381E+02 -.267E+02 0.263E+01   0.400E+02 0.293E+02 -.270E+01   -.187E+01 -.247E+01 0.567E-01   -.181E-03 -.198E-03 0.240E-03
   -.345E+02 -.101E+02 0.509E+01   0.361E+02 0.728E+01 -.535E+01   -.159E+01 0.265E+01 0.231E+00   -.157E-03 0.207E-03 0.178E-03
   -.311E+02 -.955E+02 -.151E+02   0.345E+02 0.955E+02 0.653E+01   -.376E+01 0.944E-02 0.898E+01   -.118E-03 0.269E-03 -.509E-03
   -.439E+02 -.827E+02 0.242E+02   0.508E+02 0.820E+02 -.171E+02   -.712E+01 0.707E+00 -.714E+01   -.283E-03 -.182E-03 0.178E-02
   0.130E+02 -.111E+03 -.128E+03   -.135E+02 0.113E+03 0.130E+03   0.545E+00 -.247E+01 -.211E+01   0.229E-03 -.137E-02 -.761E-03
   0.316E+02 -.442E+02 -.116E+03   -.325E+02 0.415E+02 0.118E+03   0.931E+00 0.257E+01 -.191E+01   0.384E-03 0.180E-02 -.726E-03
   0.315E+02 -.104E+03 0.109E+03   -.323E+02 0.107E+03 -.111E+03   0.124E+01 -.255E+01 0.179E+01   0.717E-03 -.192E-02 0.209E-02
   0.488E+02 -.347E+02 0.121E+03   -.501E+02 0.320E+02 -.123E+03   0.153E+01 0.225E+01 0.199E+01   0.911E-03 0.133E-02 0.209E-02
 -----------------------------------------------------------------------------------------------
   0.460E+03 0.282E+01 -.189E+01   0.313E-12 -.264E-11 -.199E-12   -.460E+03 -.271E+01 0.193E+01   0.153E-02 0.740E-02 0.711E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.002211     -0.004638      0.042445
      0.00000     12.39458      3.05075        -0.003703      0.015782     -0.041937
      1.93346     10.46111      5.78509        -0.005221     -0.016156     -0.044496
      1.93346     12.39458      1.68358        -0.004060      0.017977      0.041448
      0.03136     18.24895      4.42447        -0.102285     -0.134850      0.028542
      0.02939      4.60256      3.03759        -0.074180      0.155953     -0.034479
      1.96838     18.24436      5.78399        -0.074575     -0.154819      0.010054
      1.97039      4.61313      1.68358        -0.112534      0.108330     -0.009646
     -0.02176      6.57530      4.41386         0.017939     -0.019990     -0.184050
     -0.01711     16.27557      3.05500         0.017867      0.016901      0.156420
      1.91341      6.57586      5.78697         0.013069      0.017752      0.194770
      1.91373     16.27592      1.67589         0.005923     -0.002493     -0.166261
      0.00000     14.32804      4.41792        -0.015508      0.067401      0.013744
      0.00000      8.52765      3.05075        -0.025413     -0.076721     -0.005173
      1.93346     14.32804      5.78509        -0.008510      0.097662      0.013168
      1.93346      8.52765      1.68358        -0.010020     -0.099777     -0.013505
      0.00000     10.46111      9.88659        -0.006022     -0.016880      0.041252
      0.00000     12.39458      8.51942        -0.002501      0.017461     -0.041651
      1.93346     10.46111     11.25376        -0.004539     -0.016476     -0.040049
      1.93346     12.39458      7.15225        -0.004324      0.016018      0.037854
      0.02928     18.25510      9.87981        -0.085019     -0.116714      0.074148
      0.01987      4.59723      8.51812        -0.080091      0.143502     -0.005588
      1.96081     18.25524     11.25145        -0.067565     -0.133860     -0.051644
      1.94978      4.59865      7.14866        -0.045525      0.158295      0.046614
     -0.01775      6.57609      9.88254         0.010119     -0.009957     -0.187153
     -0.01682     16.27832      8.52360         0.026008     -0.007030      0.177382
      1.91536      6.57404     11.25699         0.014938      0.015566      0.203190
      1.92172     16.27657      7.15966         0.008147     -0.026230     -0.254199
      0.00000     14.32804      9.88659        -0.022159      0.068157      0.011247
      0.00000      8.52765      8.51942        -0.014523     -0.074938      0.004186
      1.93346     14.32804     11.25376        -0.011714      0.089059     -0.011409
      1.93346      8.52765      7.15225        -0.020630     -0.080026      0.001929
      0.00000     10.46111     15.35526        -0.005012     -0.018690      0.051573
      0.00000     12.39458     13.98809        -0.006406      0.020970     -0.042876
      1.93346     10.46111      0.31642        -0.004938     -0.004580     -0.044168
      1.93346     12.39458     12.62092        -0.004729      0.013494      0.051194
      0.02142     18.24914     15.35393        -0.075249     -0.136673      0.019924
      0.01580      4.59700     13.98618        -0.039896      0.126361     -0.029843
      1.95447     18.25185      0.31386        -0.075582     -0.144306     -0.032243
      1.95123      4.59410     12.62078        -0.065357      0.139861      0.009638
     -0.01495      6.57341     15.35057        -0.020303     -0.001794     -0.180577
     -0.01493     16.27891     13.98610        -0.003524     -0.028160      0.190820
      1.92005      6.57769      0.31076         0.022766      0.038886      0.219674
      1.91867     16.28001     12.61621         0.026718     -0.014720     -0.176752
      0.00000     14.32804     15.35526        -0.014863      0.079325     -0.009456
      0.00000      8.52765     13.98809        -0.018059     -0.083133     -0.001279
      1.93346     14.32804      0.31642        -0.023067      0.070770     -0.045346
      1.93346      8.52765     12.62092        -0.016845     -0.105252      0.015385
      3.86693     10.46111      4.41792        -0.006372     -0.004544      0.036464
      3.86693     12.39458      3.05075        -0.004238      0.013960     -0.035020
      5.80039     10.46111      5.78509        -0.005980     -0.019666     -0.056508
      5.80039     12.39458      1.68358        -0.004327      0.018933      0.050984
      3.88457     18.23714      4.39712        -0.064992     -0.154057      0.052001
      3.88614      4.60362      3.06460        -0.007553      0.180347     -0.047256
      5.80865     18.25810      5.76555         0.040190     -0.168967      0.017829
      5.81389      4.58160      1.68634        -0.027737      0.189731      0.088223
      3.85204      6.57751      4.42388         0.005317      0.039454     -0.214771
      3.84939     16.27014      3.03964         0.016799     -0.053889      0.202592
      5.78461      6.56762      5.79671         0.003004      0.015107      0.173636
      5.78510     16.27864      1.67453         0.033728      0.006008     -0.152683
      3.86693     14.32804      4.41792        -0.015027      0.086823     -0.012944
      3.86693      8.52765      3.05075        -0.006928     -0.096595      0.018294
      5.80039     14.32804      5.78509        -0.009291      0.106050     -0.000788
      5.80039      8.52765      1.68358        -0.013837     -0.137901     -0.012687
      3.86693     10.46111      9.88659        -0.005137     -0.017348      0.041932
      3.86693     12.39458      8.51942        -0.005604      0.018170     -0.042344
      5.80039     10.46111     11.25376        -0.002635     -0.018846     -0.045551
      5.80039     12.39458      7.15225        -0.005648      0.019286      0.050010
      3.88821     18.25895      9.87432        -0.053390     -0.166419      0.090862
      3.87750      4.59343      8.52331        -0.051500      0.170397      0.014920
      5.82070     18.26944     11.24464        -0.042424     -0.165680     -0.050687
      5.81071      4.58494      7.15899        -0.003110      0.147900      0.041048
      3.84751      6.57381      9.88383         0.016349      0.016640     -0.201294
      3.85764     16.28131      8.52383         0.005741     -0.060173      0.186861
      5.78157      6.57231     11.25637         0.019826      0.010986      0.190819
      5.78829     16.28627      7.14599        -0.006157     -0.033700     -0.220771
      3.86693     14.32804      9.88659         0.001423      0.086078      0.004266
      3.86693      8.52765      8.51942        -0.016759     -0.100025      0.008982
      5.80039     14.32804     11.25376        -0.014668      0.093174     -0.008485
      5.80039      8.52765      7.15225        -0.007690     -0.097370      0.013924
      3.86693     10.46111     15.35526        -0.005295     -0.019633      0.051384
      3.86693     12.39458     13.98809        -0.003990      0.020686     -0.041954
      5.80039     10.46111      0.31642        -0.005279     -0.012608     -0.059233
      5.80039     12.39458     12.62092        -0.002838      0.018088      0.058589
      3.88613     18.25190     15.35258        -0.057979     -0.158714      0.012048
      3.88223      4.59279     13.98863        -0.028702      0.167440     -0.020185
      5.82029     18.25574      0.31247        -0.050460     -0.128032     -0.026073
      5.81554      4.59095     12.61860        -0.046631      0.144509      0.027614
      3.85539      6.57159     15.35010         0.011986      0.029736     -0.200191
      3.85480     16.28084     13.98632        -0.001810     -0.052092      0.199117
      5.78596      6.56235      0.32370         0.015564      0.060377      0.184299
      5.78590     16.28747     12.60846         0.014464     -0.018667     -0.174053
      3.86693     14.32804     15.35526        -0.004289      0.097980     -0.011925
      3.86693      8.52765     13.98809         0.001876     -0.094724      0.003009
      5.80039     14.32804      0.31642        -0.005450      0.072750     -0.042608
      5.80039      8.52765     12.62092        -0.018627     -0.105752      0.007554
      7.39629     24.94460      8.62193        -0.209131      0.040396     -0.159237
      0.11482      3.23030      4.01964         0.112622     -0.015832      0.228944
      2.02883      3.24109      0.69736        -0.082738      0.064634     -0.398846
      0.08298      3.24135      9.52443         0.136842      0.047812      0.259865
      2.00000      3.24143      6.14681         0.094234      0.075473     -0.293943
      0.06137      3.23401     14.98175         0.285945      0.070488      0.187187
      1.99440      3.23248     11.62464         0.196271      0.104613     -0.269031
      3.91302      3.24375      4.06045         0.239011      0.089099      0.271587
      5.83170      3.21111      0.70709         0.171126      0.107690     -0.388340
      3.91562      3.23799      9.52836         0.343122      0.091585      0.144924
      5.84106      3.21677      6.17865         0.214873      0.057080     -0.353454
      3.92524      3.23971     14.99664         0.319569      0.097793      0.158234
      5.85256      3.22517     11.62816         0.242927      0.095679     -0.275681
      0.09965     19.61059      3.42731         0.156656     -0.013980     -0.194786
      2.03373     19.61000      6.77802         0.108428     -0.129543      0.239991
      0.09502     19.61098      8.87283         0.190588     -0.051507     -0.173946
      2.00841     19.61911     12.24667         0.146625     -0.113185      0.263180
      0.05952     19.60973     14.35578         0.305885     -0.074038     -0.185238
      1.99211     19.61338      1.30835         0.207794     -0.081446      0.244314
      3.91492     19.59712      3.40282         0.327133     -0.062050     -0.202471
      5.81653     19.62830      6.74611         0.294557     -0.086320      0.298164
      3.92150     19.60851      8.86484         0.317262     -0.099451     -0.203391
      5.85008     19.63037     12.24159         0.253763     -0.111117      0.277339
      3.91867     19.60670     14.34734         0.375449     -0.097582     -0.133484
      5.85452     19.62381      1.29511         0.277116     -0.062469      0.279043
      7.07491      3.07005      4.60673        -0.066000     -0.032410      0.134181
      1.27121      3.15717      0.05711         0.111431     -0.074319      0.038543
      7.07645      3.15521     10.17675        -0.066365     -0.069548      0.070753
      1.26094      3.18055      5.48624        -0.039059     -0.096869     -0.052033
      7.06548      3.16061     15.63949        -0.218739     -0.111107      0.169026
      1.28393      3.19274     10.93330        -0.150032     -0.119891     -0.062130
      3.19955      3.21180      4.75089        -0.104586     -0.148786      0.076817
      5.13851      3.19970     -0.00552        -0.108463     -0.161739      0.004402
      3.21067      3.19091     10.21916        -0.245782     -0.114907      0.155022
      5.17217      3.20872      5.44731        -0.238930     -0.145009      0.001209
      3.21296      3.19718     15.68131        -0.240334     -0.124246      0.159940
      5.15188      3.19397     10.92919        -0.206562     -0.131506     -0.077877
      7.06828     19.72856      2.81726        -0.090360      0.067376     -0.164356
      1.29943     19.66922      7.44223        -0.099900      0.133994      0.079047
      7.07514     19.71480      8.24715        -0.135243      0.086563     -0.166946
      1.28198     19.67439     12.91850        -0.111099      0.116454      0.070101
      7.07499     19.65990     13.68143        -0.215579      0.135385     -0.170730
      1.26163     19.66983      1.97522        -0.123902      0.101001      0.107029
      3.20336     19.63312      2.71717        -0.219636      0.159213     -0.175329
      5.15086     19.62117      7.47953        -0.242579      0.170370      0.060100
      3.22870     19.62729      8.15538        -0.221357      0.164301     -0.109573
      5.15884     19.64966     12.95147        -0.211201      0.144904      0.055401
      3.21413     19.63923     13.65630        -0.269969      0.146828     -0.192162
      5.16970     19.65268      2.00743        -0.286408      0.120292      0.074938
      6.44016     27.03485     10.44804         0.113760     -0.011811     -0.075402
      5.53087     26.01682     11.58661         0.123024      0.091753     -0.155261
      7.28051     26.25274     11.82154        -0.108007     -0.087897     -0.198285
      7.08086     23.42667     11.71822        -0.110167      0.117569     -0.211116
      5.38583     23.93923     11.52322         0.109312     -0.103886     -0.162849
      6.12562     22.87777     10.30712         0.112874     -0.030744     -0.109935
      6.17479     27.16926      7.15197         0.109630     -0.100453     -0.023061
      6.60970     26.47032      5.56022        -0.057702     -0.071868      0.183674
      4.98324     26.23462      6.22841        -0.197349      0.070689      0.024231
      4.84152     24.13546      6.16401        -0.177590     -0.054089      0.019945
      6.42425     23.72532      5.47462        -0.027824      0.067214      0.157194
      5.89348     22.99219      7.01881         0.127842      0.101678     -0.021566
      0.53576     26.14495      8.59638         0.024908      0.156370     -0.012311
      0.39640     23.66034      8.51029         0.009179     -0.191865     -0.029395
      6.71170     24.93143     10.21600        -0.302933     -0.056303      0.404375
      6.44943     25.05185      7.16145        -0.235147      0.002356     -0.075423
      6.49476     26.11091     11.04115         0.028124      0.272030      0.139670
      6.32227     23.73852     10.95942         0.040064     -0.196367      0.136844
      6.04621     26.28549      6.50509         0.371298      0.415988      0.067245
      5.88838     23.92575      6.43065         0.260687     -0.462355      0.083055
 -----------------------------------------------------------------------------------
    total drift:                                0.034628      0.117381      0.052478


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -901.9331698865 eV

  energy  without entropy=     -902.0195984591  energy(sigma->0) =     -901.96197941
 
 d Force = 0.2135669E+00[ 0.904E-01, 0.337E+00]  d Energy = 0.2141962E+00-0.629E-03
 d Force =-0.1831181E+02[-0.196E+02,-0.170E+02]  d Ewald  =-0.1831508E+02 0.327E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.214196  1 .order   -0.213567   -0.336746   -0.090388
  (g-gl).g = 0.817E+00      g.g   = 0.826E+00  gl.gl    = 0.118E+01
 g(Force)  = 0.826E+00   g(Stress)= 0.000E+00 ortho     =-0.492E-02
 gamma     =   0.69031
 trial     =   0.40922
 opt step  =   0.55629  (harmonic =   0.55936) maximal distance =0.04081594
 next E    =  -901.949442   (d E  =  -0.23047)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.2555105E-01  (-0.1231223E+01)
 number of electron     596.0000087 magnetization 
 augmentation part       -4.7495417 magnetization 

  free energy =  -0.901907613053E+03  energy without entropy=  -0.901992189625E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4466441E-01  (-0.4833429E-01)
 number of electron     596.0000087 magnetization 
 augmentation part       -4.7152536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  0.7843

  free energy =  -0.901952277465E+03  energy without entropy=  -0.902039840568E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.2291311E-02  (-0.7360548E-03)
 number of electron     596.0000087 magnetization 
 augmentation part       -4.7215935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0002
  1.0002  1.0002

  free energy =  -0.901949986154E+03  energy without entropy=  -0.902029813490E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1028984E-02  (-0.7309665E-03)
 number of electron     596.0000087 magnetization 
 augmentation part       -4.7207839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0522
  1.6997  1.1325  0.3243

  free energy =  -0.901951015138E+03  energy without entropy=  -0.902047273952E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2010800E-02  (-0.3216273E-03)
 number of electron     596.0000087 magnetization 
 augmentation part       -4.7271727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1400
  2.0264  1.0916  1.0916  0.3504

  free energy =  -0.901949004338E+03  energy without entropy=  -0.902035952510E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.2092832E-03  (-0.1973953E-03)
 number of electron     596.0000087 magnetization 
 augmentation part       -4.7337151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0636
  2.0566  1.1584  1.1584  0.3541  0.5907

  free energy =  -0.901949213621E+03  energy without entropy=  -0.902033679204E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4458620E-05  (-0.2104809E-04)
 number of electron     596.0000087 magnetization 
 augmentation part       -4.7313264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0675
  2.2559  0.3527  0.9725  0.9725  0.9257  0.9257

  free energy =  -0.901949218079E+03  energy without entropy=  -0.902034170679E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.5806636E-05  (-0.2344412E-05)
 number of electron     596.0000087 magnetization 
 augmentation part       -4.7313264 magnetization 

  free energy =  -0.901949223886E+03  energy without entropy=  -0.902034114086E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6809       2 -87.6812       3 -87.6779       4 -87.6815       5 -88.0157
       6 -88.0225       7 -87.9966       8 -87.9874       9 -87.6676      10 -87.6617
      11 -87.6571      12 -87.6537      13 -87.6949      14 -87.6989      15 -87.6972
      16 -87.7005      17 -87.6793      18 -87.6814      19 -87.6816      20 -87.6787
      21 -88.0268      22 -88.0041      23 -88.0089      24 -87.9939      25 -87.6577
      26 -87.6689      27 -87.6585      28 -87.6596      29 -87.6997      30 -87.6917
      31 -87.7004      32 -87.6925      33 -87.6810      34 -87.6790      35 -87.6810
      36 -87.6828      37 -87.9922      38 -88.0018      39 -87.9930      40 -87.9963
      41 -87.6645      42 -87.6614      43 -87.6547      44 -87.6635      45 -87.6958
      46 -87.6977      47 -87.6936      48 -87.6970      49 -87.6784      50 -87.6788
      51 -87.6838      52 -87.6839      53 -87.9776      54 -87.9861      55 -87.9952
      56 -88.0091      57 -87.6539      58 -87.6466      59 -87.6675      60 -87.6615
      61 -87.6962      62 -87.6978      63 -87.7006      64 -87.7033      65 -87.6808
      66 -87.6813      67 -87.6815      68 -87.6842      69 -88.0003      70 -87.9914
      71 -88.0225      72 -87.9891      73 -87.6536      74 -87.6611      75 -87.6638
      76 -87.6749      77 -87.6979      78 -87.6941      79 -87.6982      80 -87.6975
      81 -87.6807      82 -87.6805      83 -87.6845      84 -87.6827      85 -87.9906
      86 -87.9994      87 -87.9890      88 -88.0015      89 -87.6573      90 -87.6600
      91 -87.6755      92 -87.6753      93 -87.6975      94 -87.6943      95 -87.6956
      96 -87.6964      97 -86.3008      98 -74.9752      99 -74.8870     100 -74.8995
     101 -74.8671     102 -74.8789     103 -74.8455     104 -74.8530     105 -74.8371
     106 -74.8591     107 -74.8001     108 -74.8640     109 -74.8506     110 -74.9349
     111 -74.8822     112 -74.9477     113 -74.8832     114 -74.8742     115 -74.8549
     116 -74.8619     117 -74.8122     118 -74.8601     119 -74.8693     120 -74.8585
     121 -74.8215     122 -38.6783     123 -38.4696     124 -38.5453     125 -38.4466
     126 -38.6312     127 -38.4451     128 -38.4428     129 -38.4157     130 -38.5361
     131 -38.4668     132 -38.5322     133 -38.4954     134 -38.6534     135 -38.4655
     136 -38.6846     137 -38.5004     138 -38.5893     139 -38.4641     140 -38.5154
     141 -38.4881     142 -38.4743     143 -38.4983     144 -38.5509     145 -38.5084
     146 -34.9856     147 -34.7674     148 -34.6116     149 -34.6315     150 -34.7942
     151 -34.9940     152 -34.9151     153 -34.5229     154 -34.8671     155 -34.8539
     156 -34.5518     157 -34.8946     158 -33.4964     159 -33.5113     160 -66.0752
     161 -66.0413     162 -52.1319     163 -52.1296     164 -52.0870     165 -52.0801
 
 
 
 E-fermi :   2.2269     XC(G=0):  -6.8207     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5138      2.00000
      2     -19.4948      2.00000
      3     -19.4800      2.00000
      4     -19.4728      2.00000
      5     -19.4616      2.00000
      6     -19.4531      2.00000
      7     -19.1629      2.00000
      8     -19.1560      2.00000
      9     -19.1507      2.00000
     10     -19.1336      2.00000
     11     -19.1323      2.00000
     12     -19.1245      2.00000
     13     -19.1113      2.00000
     14     -19.0899      2.00000
     15     -19.0878      2.00000
     16     -19.0845      2.00000
     17     -19.0783      2.00000
     18     -19.0673      2.00000
     19     -18.8285      2.00000
     20     -18.8210      2.00000
     21     -18.8168      2.00000
     22     -18.8093      2.00000
     23     -18.7788      2.00000
     24     -18.7664      2.00000
     25     -15.4399      2.00000
     26     -15.2230      2.00000
     27     -10.3712      2.00000
     28     -10.3214      2.00000
     29     -10.2623      2.00000
     30      -9.9175      2.00000
     31      -9.7945      2.00000
     32      -9.7923      2.00000
     33      -9.4746      2.00000
     34      -9.4706      2.00000
     35      -9.4632      2.00000
     36      -9.0731      2.00000
     37      -9.0691      2.00000
     38      -8.9508      2.00000
     39      -8.8919      2.00000
     40      -8.6681      2.00000
     41      -8.6636      2.00000
     42      -8.4255      2.00000
     43      -8.4229      2.00000
     44      -8.3951      2.00000
     45      -8.3508      2.00000
     46      -8.3470      2.00000
     47      -8.2853      2.00000
     48      -8.2781      2.00000
     49      -8.2201      2.00000
     50      -8.1428      2.00000
     51      -8.1378      2.00000
     52      -8.1273      2.00000
     53      -8.1265      2.00000
     54      -8.1259      2.00000
     55      -8.1239      2.00000
     56      -8.0797      2.00000
     57      -8.0725      2.00000
     58      -8.0717      2.00000
     59      -8.0431      2.00000
     60      -8.0423      2.00000
     61      -8.0362      2.00000
     62      -8.0086      2.00000
     63      -8.0056      2.00000
     64      -7.8444      2.00000
     65      -7.8423      2.00000
     66      -7.8370      2.00000
     67      -7.8220      2.00000
     68      -7.8179      2.00000
     69      -7.7989      2.00000
     70      -7.7619      2.00000
     71      -7.4709      2.00000
     72      -7.4449      2.00000
     73      -7.4133      2.00000
     74      -7.4105      2.00000
     75      -7.4060      2.00000
     76      -7.4057      2.00000
     77      -7.2379      2.00000
     78      -7.2236      2.00000
     79      -7.2160      2.00000
     80      -7.2086      2.00000
     81      -7.0525      2.00000
     82      -7.0169      2.00000
     83      -7.0044      2.00000
     84      -6.9047      2.00000
     85      -6.8919      2.00000
     86      -6.8018      2.00000
     87      -6.8004      2.00000
     88      -6.8000      2.00000
     89      -6.7974      2.00000
     90      -6.4921      2.00000
     91      -6.2037      2.00000
     92      -6.1882      2.00000
     93      -6.1396      2.00000
     94      -6.1211      2.00000
     95      -6.1178      2.00000
     96      -6.0908      2.00000
     97      -6.0865      2.00000
     98      -6.0848      2.00000
     99      -6.0797      2.00000
    100      -6.0424      2.00000
    101      -6.0395      2.00000
    102      -6.0363      2.00000
    103      -5.6528      2.00000
    104      -5.5108      2.00000
    105      -5.5011      2.00000
    106      -5.4533      2.00000
    107      -5.4332      2.00000
    108      -5.4114      2.00000
    109      -5.4097      2.00000
    110      -5.4050      2.00000
    111      -5.4024      2.00000
    112      -5.1500      2.00000
    113      -5.1498      2.00000
    114      -5.1494      2.00000
    115      -5.1494      2.00000
    116      -5.0518      2.00000
    117      -5.0501      2.00000
    118      -5.0264      2.00000
    119      -4.8496      2.00000
    120      -4.8205      2.00000
    121      -4.8118      2.00000
    122      -4.8079      2.00000
    123      -4.7402      2.00000
    124      -4.7260      2.00000
    125      -4.7213      2.00000
    126      -4.7148      2.00000
    127      -4.7124      2.00000
    128      -4.7046      2.00000
    129      -4.6924      2.00000
    130      -4.6853      2.00000
    131      -4.6778      2.00000
    132      -4.4185      2.00000
    133      -4.4040      2.00000
    134      -4.4017      2.00000
    135      -4.3942      2.00000
    136      -4.3898      2.00000
    137      -4.1716      2.00000
    138      -4.1205      2.00000
    139      -4.1157      2.00000
    140      -4.0402      2.00000
    141      -4.0364      2.00000
    142      -4.0205      2.00000
    143      -3.8942      2.00000
    144      -3.8796      2.00000
    145      -3.8316      2.00000
    146      -3.8280      2.00000
    147      -3.8158      2.00000
    148      -3.6305      2.00000
    149      -3.6300      2.00000
    150      -3.4088      2.00000
    151      -3.4043      2.00000
    152      -3.3931      2.00000
    153      -3.3882      2.00000
    154      -3.3800      2.00000
    155      -3.3668      2.00000
    156      -3.3609      2.00000
    157      -3.3546      2.00000
    158      -3.3485      2.00000
    159      -3.3434      2.00000
    160      -3.3373      2.00000
    161      -3.3246      2.00000
    162      -3.2942      2.00000
    163      -3.2842      2.00000
    164      -3.0487      2.00000
    165      -3.0415      2.00000
    166      -2.9551      2.00000
    167      -2.9457      2.00000
    168      -2.9418      2.00000
    169      -2.9337      2.00000
    170      -2.9253      2.00000
    171      -2.9145      2.00000
    172      -2.7201      2.00000
    173      -2.7127      2.00000
    174      -2.6910      2.00000
    175      -2.6844      2.00000
    176      -2.6800      2.00000
    177      -2.6096      2.00000
    178      -2.5478      2.00000
    179      -2.5387      2.00000
    180      -2.5285      2.00000
    181      -2.4794      2.00000
    182      -2.4702      2.00000
    183      -2.4654      2.00000
    184      -2.4547      2.00000
    185      -2.4502      2.00000
    186      -2.4462      2.00000
    187      -2.4351      2.00000
    188      -2.4283      2.00000
    189      -2.4211      2.00000
    190      -2.3769      2.00000
    191      -2.3723      2.00000
    192      -2.3691      2.00000
    193      -2.3407      2.00000
    194      -2.3378      2.00000
    195      -2.3167      2.00000
    196      -2.2904      2.00000
    197      -2.1808      2.00000
    198      -2.1783      2.00000
    199      -2.1335      2.00000
    200      -2.1129      2.00000
    201      -2.1126      2.00000
    202      -1.9948      2.00000
    203      -1.9907      2.00000
    204      -1.9869      2.00000
    205      -1.9853      2.00000
    206      -1.9186      2.00000
    207      -1.9172      2.00000
    208      -1.9118      2.00000
    209      -1.9086      2.00000
    210      -1.8087      2.00000
    211      -1.7858      2.00000
    212      -1.7840      2.00000
    213      -1.7497      2.00000
    214      -1.7461      2.00000
    215      -1.7222      2.00000
    216      -1.7106      2.00000
    217      -1.6977      2.00000
    218      -1.6781      2.00000
    219      -1.4801      2.00000
    220      -1.4783      2.00000
    221      -1.4016      2.00000
    222      -1.3402      2.00000
    223      -1.3187      2.00000
    224      -1.3148      2.00000
    225      -1.2787      2.00000
    226      -1.2776      2.00000
    227      -1.2495      2.00000
    228      -1.1317      2.00000
    229      -1.1309      2.00000
    230      -1.1188      2.00000
    231      -1.1182      2.00000
    232      -1.1152      2.00000
    233      -1.1143      2.00000
    234      -1.0940      2.00000
    235      -1.0869      2.00000
    236      -1.0799      2.00000
    237      -1.0764      2.00000
    238      -0.9484      2.00000
    239      -0.9375      2.00000
    240      -0.9329      2.00000
    241      -0.9276      2.00000
    242      -0.9213      2.00000
    243      -0.9208      2.00000
    244      -0.8350      2.00000
    245      -0.8335      2.00000
    246      -0.6589      2.00000
    247      -0.6119      2.00000
    248      -0.5492      2.00000
    249      -0.5463      2.00000
    250      -0.5192      2.00000
    251      -0.5171      2.00000
    252      -0.4713      2.00000
    253      -0.4699      2.00000
    254      -0.4684      2.00000
    255      -0.4670      2.00000
    256      -0.4635      2.00000
    257      -0.4108      2.00000
    258      -0.3921      2.00000
    259      -0.3163      2.00000
    260      -0.3124      2.00000
    261      -0.2949      2.00000
    262      -0.2876      2.00000
    263      -0.2772      2.00000
    264      -0.2717      2.00000
    265      -0.1594      2.00000
    266      -0.1571      2.00000
    267      -0.0462      2.00000
    268      -0.0357      2.00000
    269       0.0072      2.00000
    270       0.0511      2.00000
    271       0.0589      2.00000
    272       0.0635      2.00000
    273       0.0677      2.00000
    274       0.0718      2.00000
    275       0.1589      2.00000
    276       0.1603      2.00000
    277       0.2094      2.00000
    278       0.2106      2.00000
    279       0.3185      2.00000
    280       0.3186      2.00000
    281       0.3841      2.00000
    282       0.3855      2.00000
    283       0.4838      2.00000
    284       0.4850      2.00000
    285       0.5026      2.00000
    286       0.5033      2.00000
    287       0.5800      2.00000
    288       0.6405      2.00000
    289       0.7665      2.00000
    290       0.7709      2.00000
    291       0.7781      2.00000
    292       0.7847      2.00000
    293       0.8854      2.00000
    294       0.9954      2.00000
    295       1.2489      2.00000
    296       1.3818      2.00000
    297       1.6676      2.00056
    298       2.0684      1.97619
    299       2.2773      0.58840
    300       2.4213     -0.04390
    301       2.4250     -0.04817
    302       2.4619     -0.07010
    303       2.4624     -0.07019
    304       2.5233     -0.05689
    305       2.5275     -0.05505
    306       2.5504     -0.04452
    307       2.6724     -0.00717
    308       2.8386     -0.00013
    309       2.8401     -0.00013
    310       2.9545     -0.00000
    311       3.0880     -0.00000
    312       3.0893     -0.00000
    313       3.1872     -0.00000
    314       3.1896     -0.00000
    315       3.1950     -0.00000
    316       3.1962     -0.00000
    317       3.2102     -0.00000
    318       3.2798     -0.00000
    319       3.2810     -0.00000
    320       3.2855     -0.00000
    321       3.2886     -0.00000
    322       3.3239     -0.00000
    323       3.3266     -0.00000
    324       3.3486     -0.00000
    325       3.3496     -0.00000
    326       3.3645     -0.00000
    327       3.3726     -0.00000
    328       3.4371     -0.00000
    329       3.4389     -0.00000
    330       3.4401     -0.00000
    331       3.4418     -0.00000
    332       3.4441     -0.00000
    333       3.5076     -0.00000
    334       3.5524     -0.00000
    335       3.5561     -0.00000
    336       3.5575     -0.00000
    337       3.5602     -0.00000
    338       3.5979     -0.00000
    339       3.6011     -0.00000
    340       3.6058     -0.00000
    341       3.6095     -0.00000
    342       3.8128     -0.00000
    343       3.8154     -0.00000
    344       3.9676     -0.00000
    345       4.0154     -0.00000
    346       4.0172     -0.00000
    347       4.0211     -0.00000
    348       4.0231     -0.00000
    349       4.0859     -0.00000
    350       4.0872     -0.00000
    351       4.1031     -0.00000
    352       4.1128     -0.00000
    353       4.1186     -0.00000
    354       4.1305     -0.00000
    355       4.3187     -0.00000
    356       4.3229     -0.00000
    357       4.3276     -0.00000
    358       4.3310     -0.00000
    359       4.3359     -0.00000
    360       4.3516     -0.00000
    361       4.4161     -0.00000
    362       4.4210     -0.00000
    363       4.4522     -0.00000
    364       4.4603     -0.00000
    365       4.5517     -0.00000
    366       4.5758     -0.00000
    367       4.6624     -0.00000
    368       4.6706     -0.00000
    369       4.6740     -0.00000
    370       4.6773     -0.00000
    371       4.7575     -0.00000
    372       4.7830     -0.00000
    373       4.7880     -0.00000
    374       4.8432     -0.00000
    375       4.9404     -0.00000
    376       4.9432     -0.00000
    377       4.9619     -0.00000
    378       4.9666     -0.00000
    379       4.9721     -0.00000
    380       4.9756     -0.00000
    381       5.0388     -0.00000
    382       5.0469     -0.00000
    383       5.0542     -0.00000
    384       5.0684     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4121      2.00000
      2     -19.3961      2.00000
      3     -19.3873      2.00000
      4     -19.3852      2.00000
      5     -19.3748      2.00000
      6     -19.3728      2.00000
      7     -19.3649      2.00000
      8     -19.3590      2.00000
      9     -19.3581      2.00000
     10     -19.3493      2.00000
     11     -19.3378      2.00000
     12     -19.3228      2.00000
     13     -18.9358      2.00000
     14     -18.9289      2.00000
     15     -18.9215      2.00000
     16     -18.9060      2.00000
     17     -18.8940      2.00000
     18     -18.8913      2.00000
     19     -18.8838      2.00000
     20     -18.8768      2.00000
     21     -18.8673      2.00000
     22     -18.8648      2.00000
     23     -18.8459      2.00000
     24     -18.8357      2.00000
     25     -15.4399      2.00000
     26     -15.2230      2.00000
     27     -10.3711      2.00000
     28     -10.3214      2.00000
     29      -9.7350      2.00000
     30      -9.7330      2.00000
     31      -9.4044      2.00000
     32      -9.3976      2.00000
     33      -9.2956      2.00000
     34      -9.2932      2.00000
     35      -9.2926      2.00000
     36      -9.2913      2.00000
     37      -9.0046      2.00000
     38      -8.9991      2.00000
     39      -8.9967      2.00000
     40      -8.9935      2.00000
     41      -8.9815      2.00000
     42      -8.9731      2.00000
     43      -8.8922      2.00000
     44      -8.6673      2.00000
     45      -8.6623      2.00000
     46      -8.6577      2.00000
     47      -8.6546      2.00000
     48      -8.5095      2.00000
     49      -8.5044      2.00000
     50      -8.3233      2.00000
     51      -8.3202      2.00000
     52      -8.3142      2.00000
     53      -8.3124      2.00000
     54      -8.2201      2.00000
     55      -8.0383      2.00000
     56      -8.0343      2.00000
     57      -8.0339      2.00000
     58      -8.0329      2.00000
     59      -8.0017      2.00000
     60      -7.9980      2.00000
     61      -7.9963      2.00000
     62      -7.9875      2.00000
     63      -7.9753      2.00000
     64      -7.9721      2.00000
     65      -7.7065      2.00000
     66      -7.7056      2.00000
     67      -7.7007      2.00000
     68      -7.6981      2.00000
     69      -7.6804      2.00000
     70      -7.6751      2.00000
     71      -7.6750      2.00000
     72      -7.6690      2.00000
     73      -7.3374      2.00000
     74      -7.3305      2.00000
     75      -7.3242      2.00000
     76      -7.3125      2.00000
     77      -7.3005      2.00000
     78      -7.2934      2.00000
     79      -7.2826      2.00000
     80      -7.2738      2.00000
     81      -7.2565      2.00000
     82      -7.2457      2.00000
     83      -7.2362      2.00000
     84      -7.2214      2.00000
     85      -7.2091      2.00000
     86      -7.1966      2.00000
     87      -6.5924      2.00000
     88      -6.5789      2.00000
     89      -6.5526      2.00000
     90      -6.5503      2.00000
     91      -6.0734      2.00000
     92      -6.0710      2.00000
     93      -6.0681      2.00000
     94      -6.0675      2.00000
     95      -6.0456      2.00000
     96      -6.0438      2.00000
     97      -6.0356      2.00000
     98      -5.9751      2.00000
     99      -5.9688      2.00000
    100      -5.9627      2.00000
    101      -5.9548      2.00000
    102      -5.9452      2.00000
    103      -5.9415      2.00000
    104      -5.4492      2.00000
    105      -5.4369      2.00000
    106      -5.3681      2.00000
    107      -5.3557      2.00000
    108      -5.3275      2.00000
    109      -5.3148      2.00000
    110      -5.0266      2.00000
    111      -5.0229      2.00000
    112      -5.0171      2.00000
    113      -5.0163      2.00000
    114      -4.8084      2.00000
    115      -4.8067      2.00000
    116      -4.8053      2.00000
    117      -4.8031      2.00000
    118      -4.7930      2.00000
    119      -4.7661      2.00000
    120      -4.7217      2.00000
    121      -4.5599      2.00000
    122      -4.5576      2.00000
    123      -4.5441      2.00000
    124      -4.5428      2.00000
    125      -4.3570      2.00000
    126      -4.3561      2.00000
    127      -4.3465      2.00000
    128      -4.3432      2.00000
    129      -4.2928      2.00000
    130      -4.2815      2.00000
    131      -4.2770      2.00000
    132      -4.2730      2.00000
    133      -4.2141      2.00000
    134      -4.1861      2.00000
    135      -4.1716      2.00000
    136      -4.0234      2.00000
    137      -3.9358      2.00000
    138      -3.9271      2.00000
    139      -3.9169      2.00000
    140      -3.9015      2.00000
    141      -3.8935      2.00000
    142      -3.8323      2.00000
    143      -3.6382      2.00000
    144      -3.6247      2.00000
    145      -3.5641      2.00000
    146      -3.5563      2.00000
    147      -3.5490      2.00000
    148      -3.5448      2.00000
    149      -3.2973      2.00000
    150      -3.2800      2.00000
    151      -3.2742      2.00000
    152      -3.2698      2.00000
    153      -3.2603      2.00000
    154      -3.2350      2.00000
    155      -3.2141      2.00000
    156      -3.2091      2.00000
    157      -3.1897      2.00000
    158      -3.1031      2.00000
    159      -3.0999      2.00000
    160      -3.0921      2.00000
    161      -3.0858      2.00000
    162      -3.0578      2.00000
    163      -3.0497      2.00000
    164      -3.0362      2.00000
    165      -3.0290      2.00000
    166      -2.9934      2.00000
    167      -2.9743      2.00000
    168      -2.9727      2.00000
    169      -2.9707      2.00000
    170      -2.9477      2.00000
    171      -2.9305      2.00000
    172      -2.9228      2.00000
    173      -2.9163      2.00000
    174      -2.9098      2.00000
    175      -2.9050      2.00000
    176      -2.8072      2.00000
    177      -2.7842      2.00000
    178      -2.7394      2.00000
    179      -2.7135      2.00000
    180      -2.6380      2.00000
    181      -2.6363      2.00000
    182      -2.5672      2.00000
    183      -2.5348      2.00000
    184      -2.4362      2.00000
    185      -2.4269      2.00000
    186      -2.4101      2.00000
    187      -2.4037      2.00000
    188      -2.3763      2.00000
    189      -2.3709      2.00000
    190      -2.3671      2.00000
    191      -2.3626      2.00000
    192      -2.3523      2.00000
    193      -2.2914      2.00000
    194      -2.2520      2.00000
    195      -2.2475      2.00000
    196      -2.2470      2.00000
    197      -2.2386      2.00000
    198      -2.2317      2.00000
    199      -2.2173      2.00000
    200      -2.1871      2.00000
    201      -2.1853      2.00000
    202      -2.1793      2.00000
    203      -2.1755      2.00000
    204      -2.1741      2.00000
    205      -2.1685      2.00000
    206      -2.0737      2.00000
    207      -2.0725      2.00000
    208      -1.9702      2.00000
    209      -1.9625      2.00000
    210      -1.9327      2.00000
    211      -1.9254      2.00000
    212      -1.9133      2.00000
    213      -1.9097      2.00000
    214      -1.8072      2.00000
    215      -1.7474      2.00000
    216      -1.7365      2.00000
    217      -1.7212      2.00000
    218      -1.7174      2.00000
    219      -1.7141      2.00000
    220      -1.7093      2.00000
    221      -1.7025      2.00000
    222      -1.6945      2.00000
    223      -1.6708      2.00000
    224      -1.6698      2.00000
    225      -1.6630      2.00000
    226      -1.6623      2.00000
    227      -1.6335      2.00000
    228      -1.6222      2.00000
    229      -1.5342      2.00000
    230      -1.5265      2.00000
    231      -1.5190      2.00000
    232      -1.5179      2.00000
    233      -1.4042      2.00000
    234      -1.3417      2.00000
    235      -1.3384      2.00000
    236      -1.2321      2.00000
    237      -1.2267      2.00000
    238      -1.2072      2.00000
    239      -1.2019      2.00000
    240      -1.1780      2.00000
    241      -1.1732      2.00000
    242      -1.0506      2.00000
    243      -1.0458      2.00000
    244      -1.0376      2.00000
    245      -1.0331      2.00000
    246      -1.0285      2.00000
    247      -1.0238      2.00000
    248      -1.0235      2.00000
    249      -1.0184      2.00000
    250      -1.0150      2.00000
    251      -1.0088      2.00000
    252      -0.9331      2.00000
    253      -0.6491      2.00000
    254      -0.6269      2.00000
    255      -0.6059      2.00000
    256      -0.6050      2.00000
    257      -0.6041      2.00000
    258      -0.6036      2.00000
    259      -0.5762      2.00000
    260      -0.5753      2.00000
    261      -0.5700      2.00000
    262      -0.5662      2.00000
    263      -0.5351      2.00000
    264      -0.5335      2.00000
    265      -0.5308      2.00000
    266      -0.5291      2.00000
    267      -0.4281      2.00000
    268      -0.4167      2.00000
    269      -0.2706      2.00000
    270      -0.2664      2.00000
    271      -0.2513      2.00000
    272      -0.2483      2.00000
    273      -0.1664      2.00000
    274      -0.1513      2.00000
    275      -0.1169      2.00000
    276      -0.1049      2.00000
    277      -0.0853      2.00000
    278      -0.0760      2.00000
    279      -0.0018      2.00000
    280       0.0039      2.00000
    281       0.0206      2.00000
    282       0.0228      2.00000
    283       0.0596      2.00000
    284       0.0628      2.00000
    285       0.0742      2.00000
    286       0.0761      2.00000
    287       0.4182      2.00000
    288       0.4203      2.00000
    289       0.4276      2.00000
    290       0.4312      2.00000
    291       0.5602      2.00000
    292       0.5634      2.00000
    293       0.5637      2.00000
    294       0.5640      2.00000
    295       0.6083      2.00000
    296       0.6150      2.00000
    297       1.6638      2.00050
    298       2.0727      1.96448
    299       2.4971     -0.06682
    300       2.5017     -0.06538
    301       2.7676     -0.00089
    302       2.7726     -0.00079
    303       2.9874     -0.00000
    304       2.9982     -0.00000
    305       3.2492     -0.00000
    306       3.2550     -0.00000
    307       3.3206     -0.00000
    308       3.3241     -0.00000
    309       3.3244     -0.00000
    310       3.3256     -0.00000
    311       3.3917     -0.00000
    312       3.3925     -0.00000
    313       3.3940     -0.00000
    314       3.3945     -0.00000
    315       3.5838     -0.00000
    316       3.5897     -0.00000
    317       3.6051     -0.00000
    318       3.6063     -0.00000
    319       3.6146     -0.00000
    320       3.6161     -0.00000
    321       3.6248     -0.00000
    322       3.6265     -0.00000
    323       3.6304     -0.00000
    324       3.6328     -0.00000
    325       3.7730     -0.00000
    326       3.7803     -0.00000
    327       3.7880     -0.00000
    328       3.7881     -0.00000
    329       4.0442     -0.00000
    330       4.0487     -0.00000
    331       4.0505     -0.00000
    332       4.0509     -0.00000
    333       4.1198     -0.00000
    334       4.1367     -0.00000
    335       4.1683     -0.00000
    336       4.1712     -0.00000
    337       4.2153     -0.00000
    338       4.2162     -0.00000
    339       4.3822     -0.00000
    340       4.3879     -0.00000
    341       4.3913     -0.00000
    342       4.3937     -0.00000
    343       4.4408     -0.00000
    344       4.4416     -0.00000
    345       4.4436     -0.00000
    346       4.4461     -0.00000
    347       4.4682     -0.00000
    348       4.4732     -0.00000
    349       4.5276     -0.00000
    350       4.5373     -0.00000
    351       4.5462     -0.00000
    352       4.5556     -0.00000
    353       4.5646     -0.00000
    354       4.5681     -0.00000
    355       4.7819     -0.00000
    356       4.7884     -0.00000
    357       4.7928     -0.00000
    358       4.7946     -0.00000
    359       4.9256     -0.00000
    360       4.9289     -0.00000
    361       4.9515     -0.00000
    362       4.9535     -0.00000
    363       4.9549     -0.00000
    364       4.9555     -0.00000
    365       4.9636     -0.00000
    366       4.9729     -0.00000
    367       5.0291     -0.00000
    368       5.0433     -0.00000
    369       5.0716     -0.00000
    370       5.0760     -0.00000
    371       5.0798     -0.00000
    372       5.0833     -0.00000
    373       5.2653     -0.00000
    374       5.2703     -0.00000
    375       5.3638     -0.00000
    376       5.3701     -0.00000
    377       5.3717     -0.00000
    378       5.3760     -0.00000
    379       5.3845     -0.00000
    380       5.3943     -0.00000
    381       5.3963     -0.00000
    382       5.4005     -0.00000
    383       5.6160     -0.00000
    384       5.6186     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.935  26.421  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.421  36.871  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.935   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.935  -0.000
 -0.000  -0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.934
 -0.000  -0.000   7.935   0.000  -0.000  14.804   0.000  -0.000
 -0.000  -0.000   0.000   7.935  -0.000   0.000  14.804  -0.000
 -0.000  -0.000  -0.000  -0.000   7.934  -0.000  -0.000  14.803
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.003  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.001   0.001   0.000   0.000  -0.000
  0.001   0.001   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.001   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000  -0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22246.98489-32400.29029 22944.45909    58.35837   -67.05380    98.54577
  Hartree 29206.02126-23443.38144 28802.40061    36.60031   -49.73965    68.22487
  E(xc)   -2174.85243 -2175.73524 -2170.67665     0.09422    -0.12955     0.09897
  Local  -58901.80868 48354.62897-59071.17093   -91.25923   111.22353  -163.81371
  n-local  2970.71982  2969.40933  2974.56980     0.64810     0.85657     0.60171
  augment  -397.49447  -386.35294  -398.03455    -0.17106     0.23366    -0.10650
  Kinetic  6787.41767  6788.22127  6613.28137    -4.25105     5.48244    -3.54110
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -0.6609193    -31.1493395    -42.8202430      0.0196561      0.8732016      0.0100158
  in kB       -0.2931616    -13.8167997    -18.9936200      0.0087188      0.3873229      0.0044427
  external PRESSURE =     -11.0345271 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.483E-01 0.276E+02 0.165E+01   -.394E-01 -.276E+02 -.166E+01   -.108E-01 -.522E-01 0.504E-01   0.157E-04 -.499E-03 0.189E-04
   0.259E-01 -.160E+02 0.166E+01   -.238E-01 0.159E+02 -.165E+01   -.548E-02 0.602E-01 -.558E-01   0.157E-04 0.791E-03 0.211E-04
   0.253E-01 0.275E+02 0.151E+01   -.213E-01 -.274E+02 -.148E+01   -.902E-02 -.579E-01 -.666E-01   0.298E-04 -.451E-03 0.218E-03
   0.317E-01 -.163E+02 0.911E+00   -.276E-01 0.163E+02 -.921E+00   -.786E-02 0.737E-01 0.520E-01   0.115E-04 0.685E-03 -.140E-03
   0.179E+01 -.137E+03 -.298E+02   -.183E+01 0.136E+03 0.315E+02   -.592E-01 0.931E+00 -.163E+01   0.297E-03 0.324E-02 -.666E-03
   0.444E+01 0.151E+03 0.502E+02   -.440E+01 -.149E+03 -.520E+02   -.122E+00 -.874E+00 0.175E+01   0.515E-03 -.252E-02 0.123E-02
   0.302E+01 -.130E+03 0.572E+02   -.298E+01 0.129E+03 -.588E+02   -.132E+00 0.917E+00 0.157E+01   0.496E-03 0.425E-02 0.211E-02
   0.245E+01 0.153E+03 -.385E+02   -.245E+01 -.152E+03 0.402E+02   -.122E+00 -.936E+00 -.166E+01   0.422E-03 -.267E-02 -.104E-02
   0.129E+01 0.109E+03 0.621E+01   -.122E+01 -.109E+03 -.657E+01   -.550E-01 0.284E+00 0.163E+00   0.104E-03 -.273E-02 0.689E-03
   0.874E+00 -.100E+03 0.382E+01   -.799E+00 0.101E+03 -.339E+01   -.605E-01 -.301E+00 -.261E+00   0.858E-04 0.274E-02 -.236E-03
   0.110E+01 0.106E+03 0.149E+01   -.102E+01 -.106E+03 -.111E+01   -.760E-01 0.386E+00 -.163E+00   0.398E-03 -.324E-02 -.842E-03
   0.110E+01 -.102E+03 0.523E+01   -.101E+01 0.102E+03 -.563E+01   -.948E-01 -.319E+00 0.216E+00   0.362E-03 0.310E-02 0.104E-02
   -.702E-01 -.586E+02 0.351E+01   0.477E-01 0.585E+02 -.338E+01   0.769E-02 0.229E+00 -.110E+00   0.439E-04 0.161E-02 0.522E-04
   0.968E-03 0.715E+02 0.168E+01   -.348E-01 -.713E+02 -.184E+01   0.894E-02 -.275E+00 0.151E+00   0.197E-04 -.140E-02 0.517E-04
   0.414E-01 -.573E+02 0.274E+01   -.442E-01 0.571E+02 -.288E+01   -.439E-02 0.319E+00 0.157E+00   0.900E-04 0.155E-02 -.106E-03
   0.217E-01 0.720E+02 0.143E+01   -.214E-01 -.718E+02 -.128E+01   -.928E-02 -.322E+00 -.164E+00   0.117E-03 -.130E-02 0.107E-03
   0.164E-01 0.274E+02 -.799E+00   -.186E-01 -.273E+02 0.783E+00   -.351E-02 -.464E-01 0.589E-01   0.119E-04 -.314E-03 0.130E-03
   0.302E-01 -.144E+02 0.125E+00   -.221E-01 0.143E+02 -.114E+00   -.102E-01 0.673E-01 -.531E-01   0.987E-05 0.452E-03 0.161E-03
   0.376E-02 0.275E+02 -.142E+01   -.167E-02 -.274E+02 0.142E+01   -.628E-02 -.641E-01 -.469E-01   0.166E-04 -.294E-03 0.778E-04
   0.192E-01 -.145E+02 0.105E+01   -.166E-01 0.145E+02 -.108E+01   -.662E-02 0.585E-01 0.631E-01   0.324E-04 0.647E-03 0.830E-04
   0.832E+00 -.123E+03 -.508E+02   -.799E+00 0.121E+03 0.525E+02   -.118E+00 0.107E+01 -.157E+01   -.530E-04 0.632E-02 -.181E-02
   0.186E+01 0.139E+03 0.457E+02   -.189E+01 -.138E+03 -.474E+02   -.534E-01 -.952E+00 0.164E+01   0.405E-04 -.432E-02 0.135E-02
   0.671E+00 -.129E+03 0.323E+02   -.649E+00 0.128E+03 -.339E+02   -.882E-01 0.928E+00 0.154E+01   0.835E-04 0.639E-02 0.121E-02
   0.165E+01 0.140E+03 -.400E+02   -.165E+01 -.139E+03 0.416E+02   -.396E-01 -.863E+00 -.152E+01   0.351E-03 -.383E-02 -.145E-02
   0.672E+00 0.104E+03 0.231E+00   -.622E+00 -.105E+03 -.611E+00   -.424E-01 0.343E+00 0.174E+00   0.379E-04 -.273E-02 0.400E-03
   0.667E+00 -.893E+02 -.145E+01   -.590E+00 0.897E+02 0.184E+01   -.542E-01 -.380E+00 -.190E+00   0.423E-04 0.354E-02 -.112E-02
   0.561E+00 0.106E+03 -.618E+01   -.497E+00 -.106E+03 0.651E+01   -.531E-01 0.347E+00 -.103E+00   0.130E-03 -.265E-02 -.842E-03
   0.114E+01 -.900E+02 0.598E+01   -.106E+01 0.904E+02 -.639E+01   -.682E-01 -.421E+00 0.129E+00   0.271E-03 0.369E-02 0.351E-03
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   0.411E+02 -.720E+02 -.402E+02   -.465E+02 0.724E+02 0.461E+02   0.514E+01 -.167E+00 -.577E+01   0.785E-03 0.815E-03 0.369E-04
   0.433E+02 -.762E+02 0.411E+02   -.490E+02 0.768E+02 -.470E+02   0.533E+01 -.366E+00 0.559E+01   0.110E-02 0.102E-02 0.537E-03
   0.434E+02 -.811E+02 -.478E+02   -.490E+02 0.816E+02 0.535E+02   0.530E+01 -.363E+00 -.556E+01   0.887E-03 0.154E-02 -.470E-03
   0.448E+02 -.845E+02 0.344E+02   -.508E+02 0.852E+02 -.403E+02   0.555E+01 -.471E+00 0.559E+01   0.109E-02 0.129E-02 -.442E-04
   0.425E+02 -.872E+02 -.387E+02   -.482E+02 0.878E+02 0.445E+02   0.532E+01 -.429E+00 -.565E+01   0.682E-03 0.374E-04 -.385E-03
   0.564E+01 -.419E+02 0.946E+01   -.584E+01 0.467E+02 -.125E+02   0.308E+00 -.475E+01 0.295E+01   0.138E-03 -.274E-02 0.303E-03
   0.555E+02 -.117E+02 -.513E+02   -.600E+02 0.114E+02 0.537E+02   0.464E+01 0.381E+00 -.264E+01   0.310E-03 -.125E-02 -.886E-03
   -.415E+02 -.144E+02 -.627E+02   0.451E+02 0.150E+02 0.662E+02   -.369E+01 -.710E+00 -.369E+01   -.130E-03 -.134E-02 -.117E-02
   -.380E+02 -.195E+02 -.593E+02   0.415E+02 0.181E+02 0.627E+02   -.358E+01 0.151E+01 -.360E+01   -.446E-03 0.127E-02 -.123E-02
   0.569E+02 -.315E+02 -.504E+02   -.614E+02 0.323E+02 0.530E+02   0.456E+01 -.909E+00 -.274E+01   0.634E-03 0.670E-03 -.924E-03
   0.157E+02 0.183E+01 0.145E+02   -.166E+02 -.637E+01 -.179E+02   0.104E+01 0.445E+01 0.328E+01   0.273E-03 0.248E-02 0.917E-03
   -.146E+01 -.381E+02 -.152E+02   0.218E+01 0.424E+02 0.183E+02   -.627E+00 -.448E+01 -.314E+01   -.317E-03 -.258E-02 0.227E-02
   -.277E+02 -.128E+02 0.694E+02   0.301E+02 0.136E+02 -.734E+02   -.261E+01 -.895E+00 0.436E+01   -.219E-03 -.162E-02 0.269E-02
   0.643E+02 -.106E+02 0.338E+02   -.700E+02 0.105E+02 -.353E+02   0.542E+01 0.175E+00 0.145E+01   0.106E-02 -.188E-02 0.316E-02
   0.658E+02 -.282E+02 0.353E+02   -.715E+02 0.292E+02 -.367E+02   0.534E+01 -.984E+00 0.139E+01   0.133E-02 0.102E-02 0.303E-02
   -.243E+02 -.190E+02 0.718E+02   0.267E+02 0.181E+02 -.760E+02   -.251E+01 0.987E+00 0.448E+01   -.199E-03 0.101E-02 0.277E-02
   0.723E+01 0.490E+01 -.955E+01   -.712E+01 -.944E+01 0.123E+02   0.535E-02 0.469E+01 -.282E+01   -.947E-04 0.213E-02 0.201E-02
   -.381E+02 -.267E+02 0.271E+01   0.400E+02 0.294E+02 -.280E+01   -.187E+01 -.248E+01 0.640E-01   -.809E-03 -.116E-02 0.212E-02
   -.345E+02 -.101E+02 0.516E+01   0.361E+02 0.724E+01 -.543E+01   -.159E+01 0.266E+01 0.240E+00   -.614E-03 0.941E-03 0.212E-02
   -.304E+02 -.950E+02 -.160E+02   0.337E+02 0.948E+02 0.770E+01   -.366E+01 0.265E-01 0.900E+01   0.133E-02 0.169E-02 -.715E-02
   -.452E+02 -.823E+02 0.237E+02   0.524E+02 0.815E+02 -.164E+02   -.733E+01 0.730E+00 -.708E+01   -.939E-02 0.672E-03 0.369E-02
   0.131E+02 -.110E+03 -.128E+03   -.136E+02 0.113E+03 0.130E+03   0.549E+00 -.248E+01 -.213E+01   0.118E-02 -.736E-02 -.578E-02
   0.314E+02 -.454E+02 -.116E+03   -.323E+02 0.427E+02 0.118E+03   0.957E+00 0.260E+01 -.198E+01   0.966E-03 0.521E-02 -.336E-02
   0.319E+02 -.105E+03 0.109E+03   -.327E+02 0.108E+03 -.111E+03   0.140E+01 -.247E+01 0.166E+01   -.215E-03 -.164E-01 0.167E-01
   0.492E+02 -.336E+02 0.121E+03   -.504E+02 0.308E+02 -.123E+03   0.166E+01 0.215E+01 0.191E+01   0.169E-02 0.135E-01 0.154E-01
 -----------------------------------------------------------------------------------------------
   0.458E+03 0.243E+01 -.120E+01   0.817E-12 0.132E-11 -.171E-12   -.458E+03 -.235E+01 0.122E+01   -.336E-01 0.516E-01 0.455E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.002218     -0.004344      0.042320
      0.00000     12.39458      3.05075        -0.003686      0.015639     -0.042275
      1.93346     10.46111      5.78509        -0.005235     -0.016618     -0.044744
      1.93346     12.39458      1.68358        -0.004061      0.018047      0.041841
      0.03158     18.25318      4.42241        -0.097170     -0.135141      0.047315
      0.02957      4.59897      3.03973        -0.072798      0.164642     -0.063309
      1.96933     18.24813      5.78605        -0.087609     -0.158784     -0.016460
      1.97086      4.60945      1.68118        -0.123670      0.106382      0.016060
     -0.02109      6.57622      4.41449         0.016284     -0.046204     -0.199598
     -0.01620     16.27491      3.05512         0.014254      0.042531      0.163496
      1.91483      6.57504      5.78614        -0.000294      0.021365      0.217653
      1.91500     16.27651      1.67634        -0.001148      0.002717     -0.182221
      0.00000     14.32804      4.41792        -0.015055      0.065063      0.016831
      0.00000      8.52765      3.05075        -0.025160     -0.075634     -0.006833
      1.93346     14.32804      5.78509        -0.007456      0.103775      0.016933
      1.93346      8.52765      1.68358        -0.009221     -0.107790     -0.017952
      0.00000     10.46111      9.88659        -0.005944     -0.016905      0.041912
      0.00000     12.39458      8.51942        -0.002451      0.017457     -0.042463
      1.93346     10.46111     11.25376        -0.004478     -0.016585     -0.040603
      1.93346     12.39458      7.15225        -0.004288      0.016307      0.038066
      0.02941     18.25874      9.87719        -0.086585     -0.114879      0.103239
      0.02015      4.59329      8.52067        -0.081917      0.142964     -0.031983
      1.96107     18.25879     11.25373        -0.066168     -0.131394     -0.067606
      1.95014      4.59520      7.14631        -0.041130      0.149322      0.070651
     -0.01700      6.57596      9.88311         0.007334     -0.020071     -0.204923
     -0.01598     16.27916      8.52269         0.023168     -0.004423      0.197644
      1.91624      6.57381     11.25646         0.011640      0.009695      0.223168
      1.92258     16.27759      7.16001         0.006560     -0.027831     -0.274229
      0.00000     14.32804      9.88659        -0.021675      0.076189      0.007911
      0.00000      8.52765      8.51942        -0.014244     -0.078965      0.004049
      1.93346     14.32804     11.25376        -0.011232      0.093787     -0.008408
      1.93346      8.52765      7.15225        -0.018256     -0.087763     -0.001730
      0.00000     10.46111     15.35526        -0.004929     -0.018790      0.052273
      0.00000     12.39458     13.98809        -0.006220      0.020939     -0.043694
      1.93346     10.46111      0.31642        -0.004986     -0.004958     -0.044766
      1.93346     12.39458     12.62092        -0.004766      0.013347      0.051530
      0.02151     18.25259     15.35162        -0.070043     -0.121460      0.029780
      0.01591      4.59395     13.98860        -0.038643      0.091439     -0.034347
      1.95455     18.25539      0.31589        -0.071363     -0.130073     -0.047155
      1.95147      4.59054     12.61843        -0.066839      0.127099      0.026720
     -0.01417      6.57293     15.35147        -0.021825     -0.005672     -0.199398
     -0.01424     16.27961     13.98551        -0.007001     -0.028459      0.211862
      1.92083      6.57643      0.31026         0.023153      0.039646      0.243979
      1.91931     16.28045     12.61709         0.025576     -0.008953     -0.200254
      0.00000     14.32804     15.35526        -0.014770      0.085849     -0.011084
      0.00000      8.52765     13.98809        -0.017353     -0.089071      0.000886
      1.93346     14.32804      0.31642        -0.020846      0.075528     -0.043205
      1.93346      8.52765     12.62092        -0.015938     -0.108252      0.014168
      3.86693     10.46111      4.41792        -0.006281     -0.004952      0.037346
      3.86693     12.39458      3.05075        -0.004085      0.014529     -0.036189
      5.80039     10.46111      5.78509        -0.005832     -0.020127     -0.056683
      5.80039     12.39458      1.68358        -0.004120      0.019198      0.050914
      3.88453     18.23987      4.39429        -0.066918     -0.125806      0.072167
      3.88552      4.60094      3.06717        -0.002919      0.151650     -0.064378
      5.80770     18.26143      5.76790         0.060494     -0.152905      0.005364
      5.81273      4.57881      1.68390        -0.007419      0.173160      0.107143
      3.85257      6.57641      4.42414         0.006967      0.045997     -0.229205
      3.84993     16.27188      3.03934         0.020884     -0.071504      0.216988
      5.78443      6.56665      5.79581         0.013537      0.015556      0.198303
      5.78511     16.27949      1.67524         0.044296      0.005890     -0.171096
      3.86693     14.32804      4.41792        -0.014913      0.095983     -0.017659
      3.86693      8.52765      3.05075        -0.006880     -0.102919      0.020938
      5.80039     14.32804      5.78509        -0.009835      0.112768      0.003674
      5.80039      8.52765      1.68358        -0.014451     -0.141287     -0.015841
      3.86693     10.46111      9.88659        -0.005080     -0.017983      0.042639
      3.86693     12.39458      8.51942        -0.005552      0.018227     -0.042657
      5.80039     10.46111     11.25376        -0.002512     -0.018910     -0.046004
      5.80039     12.39458      7.15225        -0.005499      0.019347      0.049978
      3.88820     18.26142      9.87181        -0.053522     -0.129641      0.094738
      3.87761      4.59043      8.52577        -0.049240      0.147171      0.005010
      5.82055     18.27300     11.24700        -0.032584     -0.154238     -0.067223
      5.81053      4.58101      7.15643         0.006217      0.149669      0.067688
      3.84808      6.57366      9.88441         0.017242      0.012644     -0.220379
      3.85800     16.28230      8.52268         0.008903     -0.070279      0.215166
      5.78210      6.57196     11.25574         0.019601      0.006847      0.210886
      5.78877     16.28698      7.14700        -0.007241     -0.033852     -0.246908
      3.86693     14.32804      9.88659         0.001226      0.094910     -0.000895
      3.86693      8.52765      8.51942        -0.016588     -0.101476      0.010442
      5.80039     14.32804     11.25376        -0.014863      0.098492     -0.005630
      5.80039      8.52765      7.15225        -0.009751     -0.106260      0.009795
      3.86693     10.46111     15.35526        -0.005176     -0.019995      0.051899
      3.86693     12.39458     13.98809        -0.004016      0.021131     -0.042850
      5.80039     10.46111      0.31642        -0.005136     -0.012545     -0.059131
      5.80039     12.39458     12.62092        -0.002702      0.017890      0.058878
      3.88599     18.25476     15.35030        -0.049982     -0.120699      0.007168
      3.88226      4.59031     13.99101        -0.025495      0.122640     -0.017437
      5.82026     18.25972      0.31449        -0.043284     -0.114978     -0.034191
      5.81542      4.58728     12.61625        -0.037341      0.131365      0.044372
      3.85598      6.57095     15.35118         0.011573      0.034034     -0.227793
      3.85554     16.28153     13.98557        -0.003611     -0.056847      0.222569
      5.78617      6.56225      0.32271         0.020664      0.057289      0.207881
      5.78639     16.28791     12.60939         0.016686     -0.014329     -0.195577
      3.86693     14.32804     15.35526        -0.003810      0.102723     -0.015298
      3.86693      8.52765     13.98809         0.001690     -0.101520      0.006387
      5.80039     14.32804      0.31642        -0.007287      0.079971     -0.038789
      5.80039      8.52765     12.62092        -0.018878     -0.110335      0.006125
      7.39774     24.94403      8.62534        -0.234576      0.061827     -0.420769
      0.11704      3.22879      4.02578         0.009927     -0.009816      0.271220
      2.02888      3.24095      0.68967        -0.037209      0.092197     -0.319354
      0.08272      3.24078      9.53261         0.231070      0.082839      0.139854
      1.99999      3.24135      6.13909         0.140659      0.103027     -0.209122
      0.06054      3.23306     14.99103         0.443743      0.138048     -0.006868
      1.99486      3.23264     11.61550         0.257739      0.139649     -0.154327
      3.91293      3.24444      4.07017         0.378176      0.132888      0.089204
      5.83356      3.21216      0.69777         0.188560      0.135269     -0.317247
      3.91521      3.23829      9.53818         0.501959      0.141953     -0.062856
      5.84133      3.21688      6.16909         0.297338      0.078607     -0.244908
      3.92424      3.23974     15.00716         0.513940      0.165103     -0.091906
      5.85306      3.22524     11.61851         0.320041      0.131932     -0.151365
      0.09995     19.61204      3.41958         0.216091     -0.057103     -0.106755
      2.03361     19.60896      6.78576         0.138440     -0.131558      0.181428
      0.09460     19.61188      8.86529         0.288554     -0.086561     -0.063062
      2.00872     19.61876     12.25502         0.190365     -0.136140      0.176085
      0.05918     19.60982     14.34663         0.433813     -0.113815     -0.025424
      1.99248     19.61333      1.31692         0.263968     -0.116669      0.141197
      3.91445     19.59608      3.39314         0.471375     -0.096980     -0.021668
      5.81747     19.62726      6.75690         0.401391     -0.114993      0.134877
      3.92150     19.60736      8.85406         0.472238     -0.144748      0.019185
      5.85096     19.62972     12.25137         0.324911     -0.138640      0.151606
      3.91811     19.60616     14.33704         0.549458     -0.146674      0.093905
      5.85481     19.62387      1.30488         0.361624     -0.098075      0.150656
      7.07476      3.07437      4.61670         0.021688     -0.021635      0.075413
      1.27281      3.16179      0.04884         0.056005     -0.089188     -0.006866
      7.07853      3.16013     10.18429        -0.167322     -0.090737      0.158031
      1.26212      3.18556      5.47846        -0.088750     -0.111646     -0.101730
      7.06753      3.16504     15.64598        -0.375456     -0.133262      0.310987
      1.28480      3.19740     10.92608        -0.216363     -0.133579     -0.129126
      3.20249      3.21596      4.75771        -0.245287     -0.163466      0.204882
      5.13895      3.20332     -0.01304        -0.135450     -0.170196     -0.024444
      3.21304      3.19567     10.22522        -0.406118     -0.133985      0.307548
      5.17209      3.21299      5.44114        -0.318985     -0.156194     -0.085221
      3.21552      3.20176     15.68725        -0.432522     -0.143439      0.339639
      5.15247      3.19838     10.92233        -0.285831     -0.144700     -0.158398
      7.07031     19.72381      2.80861        -0.161323      0.086020     -0.222416
      1.30012     19.66493      7.45026        -0.134172      0.141421      0.108285
      7.07734     19.71013      8.23953        -0.239628      0.106606     -0.254058
      1.28293     19.66986     12.92617        -0.162428      0.127314      0.118809
      7.07715     19.65571     13.67457        -0.344748      0.150026     -0.288497
      1.26281     19.66507      1.98286        -0.184310      0.115199      0.165683
      3.20603     19.62924      2.71026        -0.365191      0.171904     -0.307990
      5.15152     19.61788      7.48561        -0.348167      0.175182      0.175417
      3.23097     19.62346      8.14935        -0.376318      0.173399     -0.262555
      5.15946     19.64572     12.95818        -0.286256      0.154065      0.133118
      3.21682     19.63509     13.65012        -0.444985      0.160516     -0.357490
      5.16974     19.64824      2.01390        -0.367781      0.132386      0.160609
      6.44310     27.03299     10.44663         0.105519      0.048228     -0.100314
      5.52962     26.01924     11.58358         0.130321      0.077006     -0.170909
      7.27866     26.25248     11.82084        -0.099237     -0.103601     -0.202069
      7.07838     23.42714     11.71688        -0.063954      0.117236     -0.177293
      5.38525     23.93673     11.51959         0.069058     -0.079773     -0.144755
      6.12881     22.87901     10.30564         0.095014     -0.086962     -0.135868
      6.17827     27.16908      7.15314         0.089793     -0.126502     -0.011689
      6.60992     26.47026      5.56002        -0.162098     -0.096435      0.318670
      4.98491     26.23693      6.23194        -0.360067      0.059688     -0.003780
      4.84304     24.13251      6.16744        -0.338679     -0.019134     -0.012245
      6.42397     23.72559      5.47534        -0.093075      0.087621      0.234804
      5.89704     22.99138      7.02027         0.113251      0.155408     -0.031252
      0.53526     26.14516      8.59626         0.033647      0.159287     -0.016527
      0.39582     23.65991      8.50994         0.016963     -0.200462     -0.032646
      6.71235     24.93280     10.20982        -0.415281     -0.152135      0.726460
      6.44673     25.05257      7.15856        -0.099801     -0.053876      0.224999
      6.49453     26.11081     11.03912         0.027619      0.244933      0.133302
      6.32149     23.73710     10.95927         0.089468     -0.078463      0.006468
      6.04224     26.28248      6.51055         0.630774      0.614638     -0.158770
      5.88530     23.92854      6.43454         0.470392     -0.666678     -0.043497
 -----------------------------------------------------------------------------------
    total drift:                                0.051421      0.131791      0.064772


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -901.9492238861 eV

  energy  without entropy=     -902.0341140859  energy(sigma->0) =     -901.97752062
 
 d Force = 0.1598490E-01[-0.516E-03, 0.325E-01]  d Energy = 0.1605400E-01-0.691E-04
 d Force =-0.7212142E+01[-0.738E+01,-0.705E+01]  d Ewald  =-0.7212316E+01 0.174E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




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----------------------------------------- Iteration   64(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.4042940E-01  (-0.7920585E+01)
 number of electron     596.0000128 magnetization 
 augmentation part       -4.7632551 magnetization 

  free energy =  -0.901908788681E+03  energy without entropy=  -0.901992182432E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2640003E+00  (-0.2907378E+00)
 number of electron     596.0000130 magnetization 
 augmentation part       -4.7383694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7956
  0.7956

  free energy =  -0.902172788978E+03  energy without entropy=  -0.902259366423E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1099782E-01  (-0.4036366E-02)
 number of electron     596.0000130 magnetization 
 augmentation part       -4.7300543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2123
  1.2123  1.2123

  free energy =  -0.902161791156E+03  energy without entropy=  -0.902238672737E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2382927E-02  (-0.4410737E-02)
 number of electron     596.0000129 magnetization 
 augmentation part       -4.7353493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1102
  1.8703  1.0857  0.3746

  free energy =  -0.902164174082E+03  energy without entropy=  -0.902268107369E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.6784188E-02  (-0.1650180E-02)
 number of electron     596.0000129 magnetization 
 augmentation part       -4.7523545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0237
  2.0450  0.9611  0.5444  0.5444

  free energy =  -0.902157389894E+03  energy without entropy=  -0.902244846072E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1906914E-03  (-0.5025904E-03)
 number of electron     596.0000129 magnetization 
 augmentation part       -4.7619884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0183
  2.0919  0.9810  0.8026  0.8026  0.4137

  free energy =  -0.902157580586E+03  energy without entropy=  -0.902242847803E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4906458E-04  (-0.1319470E-03)
 number of electron     596.0000129 magnetization 
 augmentation part       -4.7532964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0430
  2.2561  0.9942  0.9942  0.7831  0.7831  0.4473

  free energy =  -0.902157531521E+03  energy without entropy=  -0.902244197345E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.8674477E-04  (-0.2927307E-04)
 number of electron     596.0000129 magnetization 
 augmentation part       -4.7526264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1393
  2.3725  1.4805  1.1761  0.9194  0.9194  0.6575  0.4500

  free energy =  -0.902157444776E+03  energy without entropy=  -0.902240466807E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.2011057E-04  (-0.2285028E-04)
 number of electron     596.0000129 magnetization 
 augmentation part       -4.7503111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1386
  2.5245  1.4339  1.2811  0.9871  0.9871  0.4514  0.7476  0.6957

  free energy =  -0.902157464887E+03  energy without entropy=  -0.902241360368E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1527239E-04  (-0.9636872E-05)
 number of electron     596.0000129 magnetization 
 augmentation part       -4.7497227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0863
  2.4876  1.4994  1.0743  1.0743  1.1868  0.7506  0.7506  0.4655  0.4872

  free energy =  -0.902157480159E+03  energy without entropy=  -0.902240608875E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(  11)  ---------------------------------------



 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2115768E-05  (-0.1976036E-05)
 number of electron     596.0000129 magnetization 
 augmentation part       -4.7497227 magnetization 

  free energy =  -0.902157482275E+03  energy without entropy=  -0.902240746610E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6852       2 -87.6854       3 -87.6820       4 -87.6856       5 -88.0291
       6 -88.0387       7 -88.0118       8 -88.0108       9 -87.6751      10 -87.6669
      11 -87.6649      12 -87.6596      13 -87.6985      14 -87.7031      15 -87.7011
      16 -87.7052      17 -87.6837      18 -87.6855      19 -87.6852      20 -87.6829
      21 -88.0427      22 -88.0201      23 -88.0292      24 -88.0097      25 -87.6625
      26 -87.6764      27 -87.6625      28 -87.6659      29 -87.7038      30 -87.6958
      31 -87.7035      32 -87.6961      33 -87.6845      34 -87.6829      35 -87.6853
      36 -87.6862      37 -88.0048      38 -88.0095      39 -88.0085      40 -88.0110
      41 -87.6704      42 -87.6674      43 -87.6624      44 -87.6705      45 -87.6993
      46 -87.7007      47 -87.6971      48 -87.6997      49 -87.6826      50 -87.6828
      51 -87.6873      52 -87.6870      53 -87.9925      54 -88.0074      55 -88.0091
      56 -88.0275      57 -87.6623      58 -87.6522      59 -87.6735      60 -87.6654
      61 -87.6999      62 -87.7022      63 -87.7037      64 -87.7061      65 -87.6840
      66 -87.6848      67 -87.6849      68 -87.6877      69 -88.0200      70 -88.0038
      71 -88.0403      72 -88.0038      73 -87.6576      74 -87.6680      75 -87.6659
      76 -87.6789      77 -87.7010      78 -87.6961      79 -87.7015      80 -87.7007
      81 -87.6842      82 -87.6837      83 -87.6876      84 -87.6862      85 -88.0032
      86 -88.0104      87 -88.0019      88 -88.0115      89 -87.6629      90 -87.6653
      91 -87.6799      92 -87.6804      93 -87.6997      94 -87.6972      95 -87.6981
      96 -87.6986      97 -86.3242      98 -74.9329      99 -74.8894     100 -74.8840
     101 -74.8466     102 -74.8333     103 -74.8389     104 -74.8328     105 -74.8109
     106 -74.8398     107 -74.7720     108 -74.8350     109 -74.8243     110 -74.9104
     111 -74.8811     112 -74.9261     113 -74.8802     114 -74.8500     115 -74.8439
     116 -74.8422     117 -74.7905     118 -74.8432     119 -74.8552     120 -74.8407
     121 -74.7962     122 -38.5582     123 -38.5214     124 -38.4814     125 -38.3971
     126 -38.4623     127 -38.3727     128 -38.3726     129 -38.3589     130 -38.3861
     131 -38.3889     132 -38.3885     133 -38.3866     134 -38.5398     135 -38.4117
     136 -38.5608     137 -38.4368     138 -38.4400     139 -38.3748     140 -38.3796
     141 -38.3830     142 -38.3660     143 -38.4024     144 -38.3893     145 -38.3836
     146 -35.0393     147 -34.8016     148 -34.6870     149 -34.7346     150 -34.8420
     151 -35.0235     152 -35.0304     153 -34.5544     154 -34.7851     155 -34.7885
     156 -34.5890     157 -35.0092     158 -33.4990     159 -33.5048     160 -66.0656
     161 -66.0582     162 -52.1153     163 -52.1126     164 -52.0894     165 -52.0819
 
 
 
 E-fermi :   2.2292     XC(G=0):  -6.8210     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4944      2.00000
      2     -19.4779      2.00000
      3     -19.4622      2.00000
      4     -19.4488      2.00000
      5     -19.4475      2.00000
      6     -19.4358      2.00000
      7     -19.1103      2.00000
      8     -19.0990      2.00000
      9     -19.0941      2.00000
     10     -19.0832      2.00000
     11     -19.0819      2.00000
     12     -19.0748      2.00000
     13     -19.0649      2.00000
     14     -19.0587      2.00000
     15     -19.0508      2.00000
     16     -19.0467      2.00000
     17     -19.0349      2.00000
     18     -19.0275      2.00000
     19     -18.7476      2.00000
     20     -18.7457      2.00000
     21     -18.7424      2.00000
     22     -18.7367      2.00000
     23     -18.7028      2.00000
     24     -18.6947      2.00000
     25     -15.4497      2.00000
     26     -15.2223      2.00000
     27     -10.4276      2.00000
     28     -10.3796      2.00000
     29     -10.2642      2.00000
     30      -9.9148      2.00000
     31      -9.7962      2.00000
     32      -9.7939      2.00000
     33      -9.4716      2.00000
     34      -9.4662      2.00000
     35      -9.4546      2.00000
     36      -9.0627      2.00000
     37      -9.0556      2.00000
     38      -8.9368      2.00000
     39      -8.8812      2.00000
     40      -8.6502      2.00000
     41      -8.6397      2.00000
     42      -8.4277      2.00000
     43      -8.4248      2.00000
     44      -8.3746      2.00000
     45      -8.3270      2.00000
     46      -8.3268      2.00000
     47      -8.2832      2.00000
     48      -8.2780      2.00000
     49      -8.2163      2.00000
     50      -8.1334      2.00000
     51      -8.1292      2.00000
     52      -8.1282      2.00000
     53      -8.1260      2.00000
     54      -8.1222      2.00000
     55      -8.1197      2.00000
     56      -8.0704      2.00000
     57      -8.0651      2.00000
     58      -8.0509      2.00000
     59      -8.0308      2.00000
     60      -8.0160      2.00000
     61      -8.0031      2.00000
     62      -7.9932      2.00000
     63      -7.9897      2.00000
     64      -7.8220      2.00000
     65      -7.8155      2.00000
     66      -7.8065      2.00000
     67      -7.8037      2.00000
     68      -7.7987      2.00000
     69      -7.7798      2.00000
     70      -7.7411      2.00000
     71      -7.4443      2.00000
     72      -7.4299      2.00000
     73      -7.4032      2.00000
     74      -7.3998      2.00000
     75      -7.3984      2.00000
     76      -7.3965      2.00000
     77      -7.1987      2.00000
     78      -7.1759      2.00000
     79      -7.1708      2.00000
     80      -7.1679      2.00000
     81      -7.0407      2.00000
     82      -6.9752      2.00000
     83      -6.9665      2.00000
     84      -6.8935      2.00000
     85      -6.8829      2.00000
     86      -6.7982      2.00000
     87      -6.7967      2.00000
     88      -6.7951      2.00000
     89      -6.7921      2.00000
     90      -6.4922      2.00000
     91      -6.2052      2.00000
     92      -6.1898      2.00000
     93      -6.1440      2.00000
     94      -6.1181      2.00000
     95      -6.1090      2.00000
     96      -6.0908      2.00000
     97      -6.0856      2.00000
     98      -6.0844      2.00000
     99      -6.0779      2.00000
    100      -6.0536      2.00000
    101      -6.0367      2.00000
    102      -6.0327      2.00000
    103      -5.6612      2.00000
    104      -5.4894      2.00000
    105      -5.4795      2.00000
    106      -5.4593      2.00000
    107      -5.4446      2.00000
    108      -5.4144      2.00000
    109      -5.4132      2.00000
    110      -5.4094      2.00000
    111      -5.4064      2.00000
    112      -5.1533      2.00000
    113      -5.1531      2.00000
    114      -5.1527      2.00000
    115      -5.1525      2.00000
    116      -5.0540      2.00000
    117      -5.0522      2.00000
    118      -5.0420      2.00000
    119      -4.8566      2.00000
    120      -4.8315      2.00000
    121      -4.8269      2.00000
    122      -4.8226      2.00000
    123      -4.7477      2.00000
    124      -4.7262      2.00000
    125      -4.7113      2.00000
    126      -4.7035      2.00000
    127      -4.7002      2.00000
    128      -4.6970      2.00000
    129      -4.6802      2.00000
    130      -4.6753      2.00000
    131      -4.6675      2.00000
    132      -4.4287      2.00000
    133      -4.4161      2.00000
    134      -4.4009      2.00000
    135      -4.3942      2.00000
    136      -4.3902      2.00000
    137      -4.1826      2.00000
    138      -4.1205      2.00000
    139      -4.1163      2.00000
    140      -4.0651      2.00000
    141      -4.0624      2.00000
    142      -4.0442      2.00000
    143      -3.9080      2.00000
    144      -3.9029      2.00000
    145      -3.8579      2.00000
    146      -3.8178      2.00000
    147      -3.8078      2.00000
    148      -3.6298      2.00000
    149      -3.6282      2.00000
    150      -3.3982      2.00000
    151      -3.3934      2.00000
    152      -3.3838      2.00000
    153      -3.3795      2.00000
    154      -3.3749      2.00000
    155      -3.3593      2.00000
    156      -3.3545      2.00000
    157      -3.3513      2.00000
    158      -3.3454      2.00000
    159      -3.3397      2.00000
    160      -3.3327      2.00000
    161      -3.3249      2.00000
    162      -3.3022      2.00000
    163      -3.2931      2.00000
    164      -3.0439      2.00000
    165      -3.0359      2.00000
    166      -2.9275      2.00000
    167      -2.9253      2.00000
    168      -2.9154      2.00000
    169      -2.9099      2.00000
    170      -2.9015      2.00000
    171      -2.8829      2.00000
    172      -2.6901      2.00000
    173      -2.6858      2.00000
    174      -2.6707      2.00000
    175      -2.6643      2.00000
    176      -2.6579      2.00000
    177      -2.5885      2.00000
    178      -2.5389      2.00000
    179      -2.5267      2.00000
    180      -2.5172      2.00000
    181      -2.4670      2.00000
    182      -2.4636      2.00000
    183      -2.4524      2.00000
    184      -2.4446      2.00000
    185      -2.4385      2.00000
    186      -2.4354      2.00000
    187      -2.4298      2.00000
    188      -2.4235      2.00000
    189      -2.4201      2.00000
    190      -2.4112      2.00000
    191      -2.3540      2.00000
    192      -2.3496      2.00000
    193      -2.3251      2.00000
    194      -2.3238      2.00000
    195      -2.3150      2.00000
    196      -2.3105      2.00000
    197      -2.1643      2.00000
    198      -2.1603      2.00000
    199      -2.1158      2.00000
    200      -2.1154      2.00000
    201      -2.1068      2.00000
    202      -1.9988      2.00000
    203      -1.9944      2.00000
    204      -1.9915      2.00000
    205      -1.9891      2.00000
    206      -1.9142      2.00000
    207      -1.9118      2.00000
    208      -1.9071      2.00000
    209      -1.9044      2.00000
    210      -1.8853      2.00000
    211      -1.7959      2.00000
    212      -1.7883      2.00000
    213      -1.7859      2.00000
    214      -1.7401      2.00000
    215      -1.7305      2.00000
    216      -1.6828      2.00000
    217      -1.6781      2.00000
    218      -1.6751      2.00000
    219      -1.4823      2.00000
    220      -1.4800      2.00000
    221      -1.3925      2.00000
    222      -1.3394      2.00000
    223      -1.3215      2.00000
    224      -1.3186      2.00000
    225      -1.2829      2.00000
    226      -1.2818      2.00000
    227      -1.2513      2.00000
    228      -1.1319      2.00000
    229      -1.1303      2.00000
    230      -1.1201      2.00000
    231      -1.1181      2.00000
    232      -1.1155      2.00000
    233      -1.1145      2.00000
    234      -1.0985      2.00000
    235      -1.0926      2.00000
    236      -1.0869      2.00000
    237      -1.0829      2.00000
    238      -0.9492      2.00000
    239      -0.9412      2.00000
    240      -0.9360      2.00000
    241      -0.9299      2.00000
    242      -0.9228      2.00000
    243      -0.9199      2.00000
    244      -0.8364      2.00000
    245      -0.8351      2.00000
    246      -0.6614      2.00000
    247      -0.6230      2.00000
    248      -0.5466      2.00000
    249      -0.5450      2.00000
    250      -0.5223      2.00000
    251      -0.5196      2.00000
    252      -0.4758      2.00000
    253      -0.4741      2.00000
    254      -0.4723      2.00000
    255      -0.4704      2.00000
    256      -0.4614      2.00000
    257      -0.4092      2.00000
    258      -0.3938      2.00000
    259      -0.3204      2.00000
    260      -0.3159      2.00000
    261      -0.2970      2.00000
    262      -0.2892      2.00000
    263      -0.2835      2.00000
    264      -0.2762      2.00000
    265      -0.1532      2.00000
    266      -0.1511      2.00000
    267      -0.0476      2.00000
    268      -0.0394      2.00000
    269      -0.0081      2.00000
    270       0.0481      2.00000
    271       0.0563      2.00000
    272       0.0587      2.00000
    273       0.0633      2.00000
    274       0.0672      2.00000
    275       0.1484      2.00000
    276       0.1491      2.00000
    277       0.2134      2.00000
    278       0.2150      2.00000
    279       0.3154      2.00000
    280       0.3155      2.00000
    281       0.3838      2.00000
    282       0.3855      2.00000
    283       0.4775      2.00000
    284       0.4786      2.00000
    285       0.4916      2.00000
    286       0.4925      2.00000
    287       0.5727      2.00000
    288       0.6347      2.00000
    289       0.7706      2.00000
    290       0.7767      2.00000
    291       0.7830      2.00000
    292       0.7943      2.00000
    293       0.8776      2.00000
    294       0.9963      2.00000
    295       1.2567      2.00000
    296       1.3843      2.00000
    297       1.6838      2.00079
    298       2.0735      1.96860
    299       2.2784      0.59728
    300       2.4175     -0.03596
    301       2.4206     -0.04025
    302       2.4650     -0.07024
    303       2.4657     -0.07034
    304       2.5166     -0.06065
    305       2.5206     -0.05902
    306       2.5593     -0.04147
    307       2.6799     -0.00647
    308       2.8448     -0.00012
    309       2.8468     -0.00011
    310       2.9643     -0.00000
    311       3.0822     -0.00000
    312       3.0838     -0.00000
    313       3.1788     -0.00000
    314       3.1803     -0.00000
    315       3.1931     -0.00000
    316       3.1945     -0.00000
    317       3.2163     -0.00000
    318       3.2697     -0.00000
    319       3.2713     -0.00000
    320       3.2759     -0.00000
    321       3.2779     -0.00000
    322       3.3264     -0.00000
    323       3.3295     -0.00000
    324       3.3474     -0.00000
    325       3.3482     -0.00000
    326       3.3547     -0.00000
    327       3.3624     -0.00000
    328       3.4326     -0.00000
    329       3.4346     -0.00000
    330       3.4369     -0.00000
    331       3.4389     -0.00000
    332       3.4477     -0.00000
    333       3.4923     -0.00000
    334       3.5409     -0.00000
    335       3.5454     -0.00000
    336       3.5465     -0.00000
    337       3.5499     -0.00000
    338       3.5979     -0.00000
    339       3.6030     -0.00000
    340       3.6129     -0.00000
    341       3.6180     -0.00000
    342       3.8154     -0.00000
    343       3.8188     -0.00000
    344       3.9742     -0.00000
    345       4.0048     -0.00000
    346       4.0074     -0.00000
    347       4.0107     -0.00000
    348       4.0137     -0.00000
    349       4.0903     -0.00000
    350       4.0926     -0.00000
    351       4.0966     -0.00000
    352       4.1020     -0.00000
    353       4.1082     -0.00000
    354       4.1253     -0.00000
    355       4.3193     -0.00000
    356       4.3208     -0.00000
    357       4.3239     -0.00000
    358       4.3276     -0.00000
    359       4.3313     -0.00000
    360       4.3525     -0.00000
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    362       4.4116     -0.00000
    363       4.4437     -0.00000
    364       4.4515     -0.00000
    365       4.5436     -0.00000
    366       4.5746     -0.00000
    367       4.6587     -0.00000
    368       4.6669     -0.00000
    369       4.6734     -0.00000
    370       4.6770     -0.00000
    371       4.7410     -0.00000
    372       4.7806     -0.00000
    373       4.7866     -0.00000
    374       4.8313     -0.00000
    375       4.9332     -0.00000
    376       4.9356     -0.00000
    377       4.9475     -0.00000
    378       4.9529     -0.00000
    379       4.9577     -0.00000
    380       4.9617     -0.00000
    381       5.0325     -0.00000
    382       5.0383     -0.00000
    383       5.0461     -0.00000
    384       5.0652     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3941      2.00000
      2     -19.3765      2.00000
      3     -19.3606      2.00000
      4     -19.3547      2.00000
      5     -19.3543      2.00000
      6     -19.3501      2.00000
      7     -19.3459      2.00000
      8     -19.3313      2.00000
      9     -19.3260      2.00000
     10     -19.3118      2.00000
     11     -19.3036      2.00000
     12     -19.2887      2.00000
     13     -18.8769      2.00000
     14     -18.8599      2.00000
     15     -18.8523      2.00000
     16     -18.8513      2.00000
     17     -18.8275      2.00000
     18     -18.8222      2.00000
     19     -18.8185      2.00000
     20     -18.8042      2.00000
     21     -18.8022      2.00000
     22     -18.7957      2.00000
     23     -18.7780      2.00000
     24     -18.7723      2.00000
     25     -15.4497      2.00000
     26     -15.2223      2.00000
     27     -10.4275      2.00000
     28     -10.3796      2.00000
     29      -9.7370      2.00000
     30      -9.7344      2.00000
     31      -9.4019      2.00000
     32      -9.3924      2.00000
     33      -9.2973      2.00000
     34      -9.2944      2.00000
     35      -9.2941      2.00000
     36      -9.2921      2.00000
     37      -9.0009      2.00000
     38      -8.9939      2.00000
     39      -8.9900      2.00000
     40      -8.9849      2.00000
     41      -8.9720      2.00000
     42      -8.9589      2.00000
     43      -8.8814      2.00000
     44      -8.6552      2.00000
     45      -8.6457      2.00000
     46      -8.6411      2.00000
     47      -8.6335      2.00000
     48      -8.4933      2.00000
     49      -8.4823      2.00000
     50      -8.3065      2.00000
     51      -8.2962      2.00000
     52      -8.2924      2.00000
     53      -8.2859      2.00000
     54      -8.2163      2.00000
     55      -8.0395      2.00000
     56      -8.0361      2.00000
     57      -8.0355      2.00000
     58      -8.0339      2.00000
     59      -7.9878      2.00000
     60      -7.9859      2.00000
     61      -7.9758      2.00000
     62      -7.9675      2.00000
     63      -7.9524      2.00000
     64      -7.9486      2.00000
     65      -7.7030      2.00000
     66      -7.7019      2.00000
     67      -7.6998      2.00000
     68      -7.6974      2.00000
     69      -7.6739      2.00000
     70      -7.6689      2.00000
     71      -7.6671      2.00000
     72      -7.6574      2.00000
     73      -7.3158      2.00000
     74      -7.3068      2.00000
     75      -7.2875      2.00000
     76      -7.2687      2.00000
     77      -7.2658      2.00000
     78      -7.2608      2.00000
     79      -7.2442      2.00000
     80      -7.2353      2.00000
     81      -7.2236      2.00000
     82      -7.2196      2.00000
     83      -7.2027      2.00000
     84      -7.1943      2.00000
     85      -7.1647      2.00000
     86      -7.1534      2.00000
     87      -6.5827      2.00000
     88      -6.5722      2.00000
     89      -6.5564      2.00000
     90      -6.5530      2.00000
     91      -6.0808      2.00000
     92      -6.0768      2.00000
     93      -6.0726      2.00000
     94      -6.0691      2.00000
     95      -6.0529      2.00000
     96      -6.0406      2.00000
     97      -6.0367      2.00000
     98      -5.9824      2.00000
     99      -5.9714      2.00000
    100      -5.9624      2.00000
    101      -5.9561      2.00000
    102      -5.9397      2.00000
    103      -5.9372      2.00000
    104      -5.4622      2.00000
    105      -5.4475      2.00000
    106      -5.3576      2.00000
    107      -5.3435      2.00000
    108      -5.3214      2.00000
    109      -5.3075      2.00000
    110      -5.0302      2.00000
    111      -5.0269      2.00000
    112      -5.0203      2.00000
    113      -5.0192      2.00000
    114      -4.8159      2.00000
    115      -4.8148      2.00000
    116      -4.8132      2.00000
    117      -4.8110      2.00000
    118      -4.8082      2.00000
    119      -4.7847      2.00000
    120      -4.7471      2.00000
    121      -4.5639      2.00000
    122      -4.5623      2.00000
    123      -4.5486      2.00000
    124      -4.5474      2.00000
    125      -4.3518      2.00000
    126      -4.3500      2.00000
    127      -4.3443      2.00000
    128      -4.3396      2.00000
    129      -4.2858      2.00000
    130      -4.2771      2.00000
    131      -4.2726      2.00000
    132      -4.2700      2.00000
    133      -4.2282      2.00000
    134      -4.2033      2.00000
    135      -4.1826      2.00000
    136      -4.0470      2.00000
    137      -3.9344      2.00000
    138      -3.9269      2.00000
    139      -3.9201      2.00000
    140      -3.9069      2.00000
    141      -3.9032      2.00000
    142      -3.8587      2.00000
    143      -3.6376      2.00000
    144      -3.6240      2.00000
    145      -3.5542      2.00000
    146      -3.5496      2.00000
    147      -3.5422      2.00000
    148      -3.5375      2.00000
    149      -3.3044      2.00000
    150      -3.2761      2.00000
    151      -3.2710      2.00000
    152      -3.2691      2.00000
    153      -3.2594      2.00000
    154      -3.2270      2.00000
    155      -3.2030      2.00000
    156      -3.1952      2.00000
    157      -3.1700      2.00000
    158      -3.0942      2.00000
    159      -3.0925      2.00000
    160      -3.0849      2.00000
    161      -3.0788      2.00000
    162      -3.0310      2.00000
    163      -3.0249      2.00000
    164      -3.0143      2.00000
    165      -3.0101      2.00000
    166      -2.9750      2.00000
    167      -2.9587      2.00000
    168      -2.9563      2.00000
    169      -2.9547      2.00000
    170      -2.9280      2.00000
    171      -2.9215      2.00000
    172      -2.9168      2.00000
    173      -2.9108      2.00000
    174      -2.9086      2.00000
    175      -2.9026      2.00000
    176      -2.7901      2.00000
    177      -2.7637      2.00000
    178      -2.7250      2.00000
    179      -2.6971      2.00000
    180      -2.6404      2.00000
    181      -2.6387      2.00000
    182      -2.5347      2.00000
    183      -2.5140      2.00000
    184      -2.4307      2.00000
    185      -2.4135      2.00000
    186      -2.4057      2.00000
    187      -2.3913      2.00000
    188      -2.3858      2.00000
    189      -2.3609      2.00000
    190      -2.3571      2.00000
    191      -2.3516      2.00000
    192      -2.3455      2.00000
    193      -2.3175      2.00000
    194      -2.2376      2.00000
    195      -2.2298      2.00000
    196      -2.2266      2.00000
    197      -2.2190      2.00000
    198      -2.2147      2.00000
    199      -2.2022      2.00000
    200      -2.1807      2.00000
    201      -2.1773      2.00000
    202      -2.1724      2.00000
    203      -2.1689      2.00000
    204      -2.1687      2.00000
    205      -2.1597      2.00000
    206      -2.0753      2.00000
    207      -2.0749      2.00000
    208      -1.9686      2.00000
    209      -1.9622      2.00000
    210      -1.9288      2.00000
    211      -1.9197      2.00000
    212      -1.9114      2.00000
    213      -1.9065      2.00000
    214      -1.8813      2.00000
    215      -1.7955      2.00000
    216      -1.7449      2.00000
    217      -1.7268      2.00000
    218      -1.7181      2.00000
    219      -1.7140      2.00000
    220      -1.6988      2.00000
    221      -1.6887      2.00000
    222      -1.6749      2.00000
    223      -1.6682      2.00000
    224      -1.6669      2.00000
    225      -1.6623      2.00000
    226      -1.6606      2.00000
    227      -1.6365      2.00000
    228      -1.6269      2.00000
    229      -1.5370      2.00000
    230      -1.5285      2.00000
    231      -1.5219      2.00000
    232      -1.5212      2.00000
    233      -1.3955      2.00000
    234      -1.3427      2.00000
    235      -1.3414      2.00000
    236      -1.2340      2.00000
    237      -1.2276      2.00000
    238      -1.2108      2.00000
    239      -1.2041      2.00000
    240      -1.1760      2.00000
    241      -1.1693      2.00000
    242      -1.0477      2.00000
    243      -1.0448      2.00000
    244      -1.0365      2.00000
    245      -1.0317      2.00000
    246      -1.0267      2.00000
    247      -1.0254      2.00000
    248      -1.0229      2.00000
    249      -1.0170      2.00000
    250      -1.0159      2.00000
    251      -1.0109      2.00000
    252      -0.9367      2.00000
    253      -0.6552      2.00000
    254      -0.6347      2.00000
    255      -0.6083      2.00000
    256      -0.6073      2.00000
    257      -0.6066      2.00000
    258      -0.6061      2.00000
    259      -0.5777      2.00000
    260      -0.5774      2.00000
    261      -0.5738      2.00000
    262      -0.5704      2.00000
    263      -0.5375      2.00000
    264      -0.5357      2.00000
    265      -0.5340      2.00000
    266      -0.5326      2.00000
    267      -0.4307      2.00000
    268      -0.4207      2.00000
    269      -0.2758      2.00000
    270      -0.2694      2.00000
    271      -0.2570      2.00000
    272      -0.2530      2.00000
    273      -0.1729      2.00000
    274      -0.1590      2.00000
    275      -0.1230      2.00000
    276      -0.1119      2.00000
    277      -0.0908      2.00000
    278      -0.0819      2.00000
    279      -0.0116      2.00000
    280      -0.0046      2.00000
    281       0.0071      2.00000
    282       0.0089      2.00000
    283       0.0570      2.00000
    284       0.0614      2.00000
    285       0.0710      2.00000
    286       0.0736      2.00000
    287       0.4094      2.00000
    288       0.4113      2.00000
    289       0.4167      2.00000
    290       0.4201      2.00000
    291       0.5582      2.00000
    292       0.5606      2.00000
    293       0.5612      2.00000
    294       0.5624      2.00000
    295       0.6028      2.00000
    296       0.6072      2.00000
    297       1.6798      2.00072
    298       2.0779      1.95610
    299       2.4908     -0.06900
    300       2.4961     -0.06772
    301       2.7609     -0.00111
    302       2.7643     -0.00102
    303       2.9832     -0.00000
    304       2.9932     -0.00000
    305       3.2463     -0.00000
    306       3.2513     -0.00000
    307       3.3138     -0.00000
    308       3.3174     -0.00000
    309       3.3184     -0.00000
    310       3.3196     -0.00000
    311       3.3877     -0.00000
    312       3.3879     -0.00000
    313       3.3897     -0.00000
    314       3.3904     -0.00000
    315       3.5795     -0.00000
    316       3.5848     -0.00000
    317       3.6040     -0.00000
    318       3.6045     -0.00000
    319       3.6111     -0.00000
    320       3.6135     -0.00000
    321       3.6181     -0.00000
    322       3.6212     -0.00000
    323       3.6236     -0.00000
    324       3.6257     -0.00000
    325       3.7630     -0.00000
    326       3.7725     -0.00000
    327       3.7764     -0.00000
    328       3.7788     -0.00000
    329       4.0375     -0.00000
    330       4.0426     -0.00000
    331       4.0433     -0.00000
    332       4.0452     -0.00000
    333       4.1076     -0.00000
    334       4.1220     -0.00000
    335       4.1673     -0.00000
    336       4.1693     -0.00000
    337       4.2086     -0.00000
    338       4.2094     -0.00000
    339       4.3717     -0.00000
    340       4.3786     -0.00000
    341       4.3795     -0.00000
    342       4.3827     -0.00000
    343       4.4404     -0.00000
    344       4.4412     -0.00000
    345       4.4423     -0.00000
    346       4.4445     -0.00000
    347       4.4601     -0.00000
    348       4.4663     -0.00000
    349       4.5179     -0.00000
    350       4.5265     -0.00000
    351       4.5326     -0.00000
    352       4.5431     -0.00000
    353       4.5491     -0.00000
    354       4.5516     -0.00000
    355       4.7765     -0.00000
    356       4.7831     -0.00000
    357       4.7870     -0.00000
    358       4.7895     -0.00000
    359       4.9276     -0.00000
    360       4.9290     -0.00000
    361       4.9475     -0.00000
    362       4.9498     -0.00000
    363       4.9518     -0.00000
    364       4.9520     -0.00000
    365       4.9542     -0.00000
    366       4.9628     -0.00000
    367       5.0323     -0.00000
    368       5.0441     -0.00000
    369       5.0654     -0.00000
    370       5.0700     -0.00000
    371       5.0728     -0.00000
    372       5.0772     -0.00000
    373       5.2592     -0.00000
    374       5.2644     -0.00000
    375       5.3530     -0.00000
    376       5.3584     -0.00000
    377       5.3600     -0.00000
    378       5.3647     -0.00000
    379       5.3816     -0.00000
    380       5.3911     -0.00000
    381       5.3929     -0.00000
    382       5.3961     -0.00000
    383       5.6159     -0.00000
    384       5.6186     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.936  26.422  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.422  36.872  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.935   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.935  -0.000
 -0.000  -0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.935
 -0.000  -0.000   7.935   0.000  -0.000  14.804   0.000  -0.000
 -0.000  -0.000   0.000   7.935  -0.000   0.000  14.804  -0.000
 -0.000  -0.000  -0.000  -0.000   7.935  -0.000  -0.000  14.803
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.003  -0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.002  -0.001   0.000   0.000  -0.000  -0.000
  0.001   0.002   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22335.71959-32472.42685 22963.79423    58.82053   -65.45809    98.87791
  Hartree 29276.14617-23476.32085 28805.61859    36.64025   -50.06096    68.12501
  E(xc)   -2173.97374 -2175.32073 -2169.98856     0.09021    -0.11545     0.10040
  Local  -59055.60249 48456.88988-59095.43934   -91.90754   110.61857  -163.74643
  n-local  2968.64536  2968.74118  2974.85205     0.70209     0.81257     0.48592
  augment  -397.80017  -386.30452  -398.08835    -0.16391     0.20105    -0.10951
  Kinetic  6781.81909  6788.92141  6610.21436    -4.17343     4.69325    -3.42953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -2.6951796    -33.4694747    -46.6860120      0.0081995      0.6909375      0.3037680
  in kB       -1.1954910    -14.8459337    -20.7083452      0.0036370      0.3064767      0.1347413
  external PRESSURE =     -12.2499233 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.479E-01 0.277E+02 0.165E+01   -.397E-01 -.276E+02 -.165E+01   -.995E-02 -.556E-01 0.452E-01   0.113E-04 -.906E-03 0.345E-04
   0.271E-01 -.160E+02 0.167E+01   -.258E-01 0.159E+02 -.166E+01   -.449E-02 0.636E-01 -.504E-01   0.996E-05 0.119E-02 0.116E-03
   0.300E-01 0.275E+02 0.150E+01   -.260E-01 -.274E+02 -.148E+01   -.861E-02 -.583E-01 -.630E-01   0.760E-05 -.891E-03 0.130E-03
   0.335E-01 -.163E+02 0.918E+00   -.292E-01 0.163E+02 -.920E+00   -.765E-02 0.743E-01 0.475E-01   0.854E-05 0.117E-02 -.333E-04
   0.208E+01 -.139E+03 -.305E+02   -.209E+01 0.138E+03 0.322E+02   -.509E-01 0.113E+01 -.168E+01   0.279E-04 0.260E-02 0.114E-02
   0.467E+01 0.153E+03 0.507E+02   -.460E+01 -.151E+03 -.526E+02   -.118E+00 -.115E+01 0.183E+01   0.162E-03 -.143E-02 0.536E-03
   0.311E+01 -.132E+03 0.588E+02   -.309E+01 0.131E+03 -.604E+02   -.130E+00 0.106E+01 0.152E+01   -.201E-04 0.281E-02 -.275E-04
   0.233E+01 0.155E+03 -.400E+02   -.236E+01 -.154E+03 0.417E+02   -.774E-01 -.120E+01 -.167E+01   -.676E-04 0.157E-02 0.219E-02
   0.123E+01 0.109E+03 0.627E+01   -.117E+01 -.109E+03 -.661E+01   -.541E-01 0.227E+00 0.209E+00   0.372E-04 -.325E-02 0.223E-04
   0.829E+00 -.100E+03 0.374E+01   -.765E+00 0.100E+03 -.333E+01   -.587E-01 -.247E+00 -.306E+00   0.221E-04 0.359E-02 0.311E-03
   0.117E+01 0.105E+03 0.133E+01   -.110E+01 -.106E+03 -.958E+00   -.909E-01 0.375E+00 -.198E+00   0.148E-04 -.332E-02 0.134E-03
   0.115E+01 -.102E+03 0.540E+01   -.106E+01 0.102E+03 -.579E+01   -.105E+00 -.312E+00 0.249E+00   -.914E-05 0.349E-02 0.334E-04
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   0.460E+02 0.914E+02 -.388E+02   -.518E+02 -.922E+02 0.441E+02   0.565E+01 0.715E+00 -.518E+01   0.399E-03 0.169E-04 -.763E-03
   0.430E+02 0.830E+02 0.346E+02   -.486E+02 -.836E+02 -.399E+02   0.537E+01 0.469E+00 0.526E+01   -.318E-03 -.727E-03 -.356E-03
   0.430E+02 0.845E+02 -.341E+02   -.487E+02 -.851E+02 0.396E+02   0.541E+01 0.444E+00 -.531E+01   -.307E-03 -.316E-04 0.519E-03
   0.416E+02 0.871E+02 0.383E+02   -.470E+02 -.875E+02 -.437E+02   0.525E+01 0.310E+00 0.537E+01   -.724E-03 0.601E-04 -.829E-03
   0.431E+02 0.833E+02 -.401E+02   -.487E+02 -.839E+02 0.455E+02   0.536E+01 0.530E+00 -.531E+01   0.407E-03 -.777E-03 -.493E-03
   0.405E+02 0.807E+02 0.450E+02   -.460E+02 -.811E+02 -.507E+02   0.518E+01 0.235E+00 0.558E+01   -.202E-03 -.136E-03 0.291E-03
   0.441E+02 0.888E+02 -.385E+02   -.498E+02 -.895E+02 0.439E+02   0.544E+01 0.498E+00 -.528E+01   0.772E-03 -.569E-04 -.112E-02
   0.432E+02 0.819E+02 0.356E+02   -.487E+02 -.824E+02 -.410E+02   0.535E+01 0.410E+00 0.533E+01   -.342E-03 -.732E-03 -.375E-03
   0.493E+02 -.935E+02 0.391E+02   -.552E+02 0.946E+02 -.442E+02   0.589E+01 -.101E+01 0.489E+01   -.102E-03 0.176E-03 0.197E-03
   0.447E+02 -.801E+02 -.332E+02   -.503E+02 0.809E+02 0.384E+02   0.552E+01 -.645E+00 -.512E+01   -.732E-03 0.113E-02 0.851E-03
   0.474E+02 -.804E+02 0.375E+02   -.533E+02 0.814E+02 -.427E+02   0.582E+01 -.931E+00 0.501E+01   0.199E-03 0.124E-02 0.334E-03
   0.444E+02 -.850E+02 -.433E+02   -.500E+02 0.857E+02 0.486E+02   0.551E+01 -.596E+00 -.519E+01   -.608E-03 0.976E-03 0.198E-03
   0.441E+02 -.847E+02 0.312E+02   -.498E+02 0.854E+02 -.365E+02   0.549E+01 -.558E+00 0.524E+01   0.407E-04 0.836E-03 -.228E-03
   0.452E+02 -.893E+02 -.326E+02   -.509E+02 0.900E+02 0.378E+02   0.551E+01 -.582E+00 -.512E+01   -.344E-03 0.167E-03 0.355E-03
   0.433E+02 -.866E+02 0.420E+02   -.489E+02 0.873E+02 -.474E+02   0.540E+01 -.484E+00 0.527E+01   0.212E-03 0.238E-03 0.407E-03
   0.408E+02 -.722E+02 -.380E+02   -.462E+02 0.725E+02 0.436E+02   0.513E+01 -.175E+00 -.556E+01   -.323E-03 0.112E-02 0.443E-03
   0.426E+02 -.763E+02 0.392E+02   -.481E+02 0.768E+02 -.448E+02   0.525E+01 -.366E+00 0.538E+01   0.302E-03 0.119E-02 0.494E-03
   0.429E+02 -.810E+02 -.458E+02   -.484E+02 0.815E+02 0.513E+02   0.527E+01 -.350E+00 -.538E+01   -.413E-03 0.936E-03 0.268E-04
   0.435E+02 -.843E+02 0.322E+02   -.490E+02 0.849E+02 -.376E+02   0.536E+01 -.445E+00 0.531E+01   0.297E-03 0.851E-03 0.484E-04
   0.420E+02 -.867E+02 -.365E+02   -.475E+02 0.872E+02 0.419E+02   0.527E+01 -.384E+00 -.542E+01   -.222E-03 0.166E-03 0.122E-03
   0.516E+01 -.422E+02 0.984E+01   -.534E+01 0.471E+02 -.130E+02   0.268E+00 -.480E+01 0.302E+01   0.210E-03 -.239E-02 -.726E-03
   0.559E+02 -.116E+02 -.511E+02   -.606E+02 0.113E+02 0.537E+02   0.471E+01 0.388E+00 -.264E+01   0.612E-03 -.132E-02 -.153E-02
   -.418E+02 -.143E+02 -.632E+02   0.457E+02 0.149E+02 0.669E+02   -.377E+01 -.691E+00 -.379E+01   -.116E-03 -.148E-02 -.159E-02
   -.384E+02 -.194E+02 -.598E+02   0.423E+02 0.179E+02 0.636E+02   -.369E+01 0.153E+01 -.371E+01   0.242E-04 0.171E-02 -.144E-02
   0.574E+02 -.315E+02 -.503E+02   -.622E+02 0.324E+02 0.530E+02   0.465E+01 -.927E+00 -.274E+01   0.620E-03 0.130E-02 -.144E-02
   0.153E+02 0.200E+01 0.149E+02   -.162E+02 -.661E+01 -.184E+02   0.101E+01 0.446E+01 0.334E+01   0.309E-03 0.230E-02 -.574E-03
   -.189E+01 -.386E+02 -.154E+02   0.270E+01 0.434E+02 0.189E+02   -.674E+00 -.462E+01 -.323E+01   0.339E-03 -.335E-02 0.980E-03
   -.275E+02 -.126E+02 0.698E+02   0.300E+02 0.135E+02 -.740E+02   -.261E+01 -.859E+00 0.443E+01   -.123E-03 -.225E-02 0.302E-02
   0.639E+02 -.105E+02 0.336E+02   -.693E+02 0.104E+02 -.350E+02   0.528E+01 0.185E+00 0.140E+01   0.178E-02 -.188E-02 0.228E-02
   0.656E+02 -.283E+02 0.351E+02   -.709E+02 0.292E+02 -.364E+02   0.522E+01 -.978E+00 0.135E+01   0.179E-02 0.114E-02 0.223E-02
   -.242E+02 -.192E+02 0.722E+02   0.267E+02 0.183E+02 -.766E+02   -.252E+01 0.942E+00 0.455E+01   0.806E-04 0.173E-02 0.296E-02
   0.685E+01 0.544E+01 -.972E+01   -.670E+01 -.104E+02 0.128E+02   -.275E-01 0.484E+01 -.291E+01   0.552E-03 0.298E-02 0.903E-03
   -.380E+02 -.265E+02 0.268E+01   0.399E+02 0.291E+02 -.276E+01   -.185E+01 -.246E+01 0.604E-01   -.122E-02 -.136E-02 0.268E-03
   -.344E+02 -.104E+02 0.511E+01   0.360E+02 0.759E+01 -.537E+01   -.157E+01 0.264E+01 0.236E+00   -.106E-02 0.162E-02 0.299E-03
   -.292E+02 -.950E+02 -.161E+02   0.322E+02 0.949E+02 0.769E+01   -.327E+01 0.204E-01 0.892E+01   -.174E-02 0.746E-03 -.490E-02
   -.434E+02 -.823E+02 0.244E+02   0.504E+02 0.815E+02 -.169E+02   -.688E+01 0.711E+00 -.693E+01   -.994E-03 -.831E-04 0.594E-02
   0.127E+02 -.110E+03 -.128E+03   -.133E+02 0.112E+03 0.130E+03   0.473E+00 -.263E+01 -.218E+01   0.179E-02 -.993E-02 -.742E-02
   0.310E+02 -.457E+02 -.116E+03   -.319E+02 0.431E+02 0.117E+03   0.869E+00 0.271E+01 -.210E+01   0.274E-02 0.104E-01 -.664E-02
   0.319E+02 -.105E+03 0.109E+03   -.329E+02 0.108E+03 -.111E+03   0.115E+01 -.276E+01 0.149E+01   0.513E-02 -.156E-01 0.111E-01
   0.492E+02 -.339E+02 0.121E+03   -.506E+02 0.312E+02 -.123E+03   0.147E+01 0.248E+01 0.177E+01   0.651E-02 0.133E-01 0.113E-01
 -----------------------------------------------------------------------------------------------
   0.456E+03 0.229E+01 -.321E+00   -.142E-13 -.647E-12 -.568E-12   -.456E+03 -.223E+01 0.355E+00   -.805E-02 0.744E-01 0.132E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.002127     -0.004170      0.045250
      0.00000     12.39458      3.05075        -0.003578      0.015882     -0.045257
      1.93346     10.46111      5.78509        -0.004950     -0.017688     -0.047759
      1.93346     12.39458      1.68358        -0.003748      0.018623      0.045109
      0.02999     18.25934      4.41902        -0.064480     -0.045239      0.025778
      0.02841      4.59477      3.04298        -0.053811      0.009767     -0.004881
      1.96952     18.25283      5.79012        -0.107534     -0.106363     -0.054763
      1.96927      4.60385      1.67641        -0.114179      0.012063      0.016553
     -0.01931      6.57722      4.41160         0.009778     -0.072784     -0.139626
     -0.01394     16.27441      3.05884         0.005413      0.071831      0.102377
      1.91786      6.57375      5.78895        -0.019593      0.025282      0.170778
      1.91771     16.27782      1.67345        -0.016197     -0.001882     -0.134788
      0.00000     14.32804      4.41792        -0.013475      0.052648      0.027608
      0.00000      8.52765      3.05075        -0.023345     -0.062974     -0.016622
      1.93346     14.32804      5.78509        -0.005777      0.095052      0.010312
      1.93346      8.52765      1.68358        -0.007301     -0.104991     -0.012690
      0.00000     10.46111      9.88659        -0.005552     -0.017400      0.044911
      0.00000     12.39458      8.51942        -0.002241      0.018154     -0.045274
      1.93346     10.46111     11.25376        -0.004097     -0.017362     -0.042844
      1.93346     12.39458      7.15225        -0.003905      0.017504      0.041586
      0.02784     18.26410      9.87376        -0.056588     -0.028215      0.090669
      0.01903      4.58787      8.52544        -0.053816      0.060724     -0.036663
      1.96023     18.26360     11.25715        -0.062064     -0.058496     -0.053999
      1.95003      4.59097      7.14277        -0.041006      0.039131      0.057035
     -0.01523      6.57525      9.87997         0.005717     -0.023860     -0.147782
     -0.01370     16.28087      8.52492         0.017753     -0.010485      0.152087
      1.91838      6.57353     11.26006         0.005778      0.001023      0.160330
      1.92456     16.27920      7.15496        -0.001848     -0.042742     -0.210912
      0.00000     14.32804      9.88659        -0.019142      0.078426      0.008092
      0.00000      8.52765      8.51942        -0.013420     -0.076736     -0.003206
      1.93346     14.32804     11.25376        -0.010356      0.088903     -0.010238
      1.93346      8.52765      7.15225        -0.014031     -0.084001      0.000311
      0.00000     10.46111     15.35526        -0.004775     -0.019704      0.054623
      0.00000     12.39458     13.98809        -0.005632      0.021688     -0.045839
      1.93346     10.46111      0.31642        -0.004754     -0.005918     -0.048520
      1.93346     12.39458     12.62092        -0.004404      0.013801      0.053860
      0.02022     18.25740     15.34730        -0.047504     -0.033905      0.030697
      0.01532      4.58936     13.99305        -0.025323     -0.020316     -0.024780
      1.95323     18.26021      0.31922        -0.052866     -0.051060     -0.039904
      1.95058      4.58562     12.61397        -0.042105      0.059411      0.038795
     -0.01295      6.57179     15.34918        -0.012783     -0.001699     -0.154382
     -0.01289     16.28052     13.98874        -0.003833     -0.029055      0.164183
      1.92298      6.57460      0.31434         0.016896      0.045424      0.184277
      1.92122     16.28120     12.61473         0.022164     -0.007425     -0.164055
      0.00000     14.32804     15.35526        -0.014442      0.081742     -0.005394
      0.00000      8.52765     13.98809        -0.016163     -0.087289      0.000392
      1.93346     14.32804      0.31642        -0.017472      0.072463     -0.045180
      1.93346      8.52765     12.62092        -0.014807     -0.098712      0.021128
      3.86693     10.46111      4.41792        -0.005707     -0.005504      0.041095
      3.86693     12.39458      3.05075        -0.003573      0.015517     -0.039742
      5.80039     10.46111      5.78509        -0.005510     -0.021080     -0.058203
      5.80039     12.39458      1.68358        -0.003857      0.020271      0.051940
      3.88301     18.24304      4.38977        -0.029453     -0.012272      0.088734
      3.88413      4.59843      3.07132        -0.001029      0.007791     -0.052486
      5.80696     18.26531      5.77302         0.062607     -0.045099      0.020012
      5.81011      4.57650      1.68093         0.027939      0.024185      0.033148
      3.85385      6.57503      4.41985         0.003966      0.066161     -0.176989
      3.85152     16.27407      3.04330         0.016506     -0.096480      0.165022
      5.78431      6.56488      5.79808         0.036681      0.021823      0.156172
      5.78608     16.28143      1.67315         0.057677     -0.000320     -0.136316
      3.86693     14.32804      4.41792        -0.014208      0.093231     -0.015023
      3.86693      8.52765      3.05075        -0.006600     -0.094553      0.015140
      5.80039     14.32804      5.78509        -0.010469      0.106739      0.001294
      5.80039      8.52765      1.68358        -0.014583     -0.128587     -0.011626
      3.86693     10.46111      9.88659        -0.004789     -0.019119      0.045134
      3.86693     12.39458      8.51942        -0.005155      0.018436     -0.044169
      5.80039     10.46111     11.25376        -0.002508     -0.019583     -0.047218
      5.80039     12.39458      7.15225        -0.005035      0.019925      0.051628
      3.88706     18.26396      9.86845        -0.032487     -0.013312      0.060196
      3.87681      4.58711      8.53115        -0.014027      0.069335     -0.027862
      5.81955     18.27735     11.25063        -0.023346     -0.062425     -0.027544
      5.81027      4.57577      7.15238         0.014232      0.023054      0.024610
      3.84967      6.57359      9.88098         0.018438      0.016174     -0.159353
      3.85896     16.28292      8.52478         0.008727     -0.082915      0.173090
      5.78365      6.57138     11.25885         0.025232      0.005732      0.160606
      5.78963     16.28778      7.14393         0.001475     -0.038043     -0.198383
      3.86693     14.32804      9.88659         0.000607      0.090138     -0.000088
      3.86693      8.52765      8.51942        -0.015834     -0.090240      0.003746
      5.80039     14.32804     11.25376        -0.014237      0.095395     -0.007084
      5.80039      8.52765      7.15225        -0.012737     -0.106918      0.007569
      3.86693     10.46111     15.35526        -0.004685     -0.020867      0.054143
      3.86693     12.39458     13.98809        -0.003931      0.022087     -0.045067
      5.80039     10.46111      0.31642        -0.004617     -0.012036     -0.059487
      5.80039     12.39458     12.62092        -0.002326      0.018057      0.060177
      3.88463     18.25834     15.34558        -0.023422     -0.046764      0.034380
      3.88178      4.58760     13.99572        -0.012624      0.013606     -0.025416
      5.81927     18.26580      0.31809        -0.027527     -0.028186     -0.003533
      5.81437      4.58221     12.61217        -0.009403      0.040939      0.027214
      3.85746      6.57030     15.34868         0.003440      0.045729     -0.182836
      3.85704     16.28180     13.98868        -0.005240     -0.059349      0.174469
      5.78707      6.56326      0.32498         0.021346      0.046251      0.172349
      5.78780     16.28853     12.60723         0.020759     -0.015400     -0.161011
      3.86693     14.32804     15.35526        -0.003011      0.092580     -0.009947
      3.86693      8.52765     13.98809         0.000915     -0.095600      0.003975
      5.80039     14.32804      0.31642        -0.009467      0.083334     -0.035103
      5.80039      8.52765     12.62092        -0.018283     -0.104860      0.010257
      7.39590     24.94414      8.62375        -0.250783      0.036726     -0.337862
      0.12200      3.22535      4.04464        -0.109305      0.146239      0.179344
      2.02820      3.24262      0.66648         0.262785      0.216422      0.043851
      0.08706      3.24133      9.55305         0.229018      0.179341      0.007465
      2.00294      3.24336      6.11816         0.186585      0.211574     -0.024524
      0.06815      3.23394     15.01075         0.208611      0.219849      0.049468
      2.00128      3.23595     11.59267         0.206282      0.214798     -0.086299
      3.92074      3.24873      4.09285         0.342761      0.236394     -0.032287
      5.84153      3.21727      0.67113         0.231968      0.270371     -0.091604
      3.92495      3.24194      9.55787         0.256317      0.191836      0.056383
      5.84821      3.21878      6.14345         0.293258      0.207676     -0.092706
      3.93298      3.24329     15.02772         0.276667      0.238020     -0.019022
      5.86091      3.22818     11.59467         0.211321      0.228528     -0.099190
      0.10516     19.61395      3.40078         0.088424     -0.157355     -0.068086
      2.03627     19.60398      6.80615         0.121003     -0.157628      0.124296
      0.09979     19.61197      8.84781         0.127012     -0.146971     -0.079050
      2.01341     19.61512     12.27662         0.168329     -0.197796      0.096213
      0.06763     19.60763     14.32655         0.216180     -0.173416     -0.111717
      1.99885     19.61074      1.33823         0.172484     -0.195874      0.098486
      3.92342     19.59178      3.37199         0.269661     -0.155562     -0.091000
      5.82800     19.62258      6.78283         0.322081     -0.204466      0.085064
      3.93149     19.60184      8.83142         0.316934     -0.223529      0.018192
      5.85972     19.62539     12.27549         0.231947     -0.221147      0.099012
      3.92853     19.60191     14.31700         0.262385     -0.186161     -0.074490
      5.86308     19.62193      1.32897         0.220478     -0.197732      0.147645
      7.07489      3.08315      4.63961         0.104378     -0.005958      0.027169
      1.27740      3.16977      0.03102        -0.246118     -0.121027     -0.252991
      7.07943      3.16874     10.20375        -0.190301     -0.096927      0.180300
      1.26275      3.19392      5.45968        -0.141132     -0.119625     -0.154867
      7.06397      3.17170     15.66646        -0.163763     -0.111087      0.142234
      1.28207      3.20454     10.90791        -0.172494     -0.135456     -0.096783
      3.20358      3.22138      4.77663        -0.236736     -0.158825      0.186409
      5.13701      3.20744     -0.02963        -0.182980     -0.159300     -0.083100
      3.20953      3.20299     10.24470        -0.193337     -0.125186      0.112545
      5.16516      3.21883      5.42613        -0.310350     -0.157063     -0.098290
      3.21184      3.20852     15.70715        -0.229146     -0.133341      0.152672
      5.14770      3.20477     10.90431        -0.188830     -0.141873     -0.086891
      7.07125     19.71547      2.78541        -0.068320      0.072613     -0.154689
      1.29876     19.65875      7.46972        -0.118310      0.129862      0.091317
      7.07698     19.70239      8.21785        -0.106064      0.083450     -0.150371
      1.28152     19.66288     12.94509        -0.143950      0.120229      0.107465
      7.07447     19.64992     13.65380        -0.150569      0.134053     -0.115869
      1.26144     19.65732      2.00271        -0.102493      0.113447      0.105009
      3.20401     19.62456      2.68897        -0.190484      0.156050     -0.137617
      5.14556     19.61455      7.50232        -0.267870      0.167009      0.111573
      3.22784     19.61894      8.13092        -0.248379      0.160295     -0.132299
      5.15473     19.64056     12.97532        -0.203753      0.145941      0.069528
      3.21318     19.62964     13.62933        -0.189376      0.147201     -0.114720
      5.16203     19.64154      2.03116        -0.231832      0.130342      0.051628
      6.45163     27.03002     10.44149         0.091521      0.183977     -0.171384
      5.52971     26.02605     11.57348         0.020724      0.101279     -0.084954
      7.27261     26.24972     11.81507         0.058200     -0.060558     -0.036976
      7.07173     23.43063     11.71027         0.149374      0.022283      0.043797
      5.38547     23.92969     11.50877        -0.078627     -0.081262     -0.033906
      6.13763     22.87980     10.29959         0.074987     -0.152442     -0.159382
      6.18762     27.16601      7.15539         0.132993      0.110744      0.189840
      6.60696     26.46810      5.56634        -0.101599     -0.050069      0.238983
      4.98085     26.24312      6.23941        -0.124260      0.118112      0.055677
      4.83913     24.12579      6.17453        -0.156847     -0.102078      0.031050
      6.42138     23.72803      5.48184        -0.036629      0.035270      0.142567
      5.90705     22.99293      7.02274         0.121050     -0.097165      0.149772
      0.53490     26.14899      8.59567        -0.003945      0.102469     -0.016167
      0.39496     23.65474      8.50849        -0.021889     -0.122285     -0.026398
      6.70495     24.93252     10.21198        -0.256381     -0.130775      0.505327
      6.43884     25.05299      7.15712         0.136381     -0.084128      0.517595
      6.49465     26.11578     11.03759        -0.054946     -0.016554      0.000833
      6.32171     23.73239     10.95908        -0.006504      0.120899     -0.254481
      6.04708     26.28906      6.51887         0.178673      0.207911     -0.475067
      5.88866     23.92041      6.44194         0.128189     -0.186635     -0.296665
 -----------------------------------------------------------------------------------
    total drift:                                0.066792      0.134868      0.047092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.1574822749 eV

  energy  without entropy=     -902.2407466097  energy(sigma->0) =     -902.18523705
 
 d Force = 0.2077747E+00[ 0.154E+00, 0.261E+00]  d Energy = 0.2082584E+00-0.484E-03
 d Force =-0.3593633E+02[-0.369E+02,-0.350E+02]  d Ewald  =-0.3593339E+02-0.294E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.208258  1 .order   -0.207775   -0.261310   -0.154239
  (g-gl).g = 0.593E+00      g.g   = 0.598E+00  gl.gl    = 0.826E+00
 g(Force)  = 0.598E+00   g(Stress)= 0.000E+00 ortho     =-0.351E-02
 gamma     =   0.71709
 trial     =   0.43863
 opt step  =   1.03259  (harmonic =   1.07050) maximal distance =0.06104775
 next E    =  -902.263112   (d E  =  -0.31389)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.3584051E+00  (-0.1451425E+02)
 number of electron     596.0000230 magnetization 
 augmentation part       -4.7906634 magnetization 

  free energy =  -0.901799075104E+03  energy without entropy=  -0.901878862739E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4958843E+00  (-0.5472911E+00)
 number of electron     596.0000234 magnetization 
 augmentation part       -4.7534881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  0.7870

  free energy =  -0.902294959379E+03  energy without entropy=  -0.902382932910E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.2059004E-01  (-0.7521513E-02)
 number of electron     596.0000235 magnetization 
 augmentation part       -4.7490346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0075
  1.0075  1.0075

  free energy =  -0.902274369337E+03  energy without entropy=  -0.902338735299E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5693144E-02  (-0.7135534E-02)
 number of electron     596.0000233 magnetization 
 augmentation part       -4.7540675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1047
  1.8868  1.0642  0.3632

  free energy =  -0.902280062481E+03  energy without entropy=  -0.902386162530E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.1272830E-01  (-0.2966112E-02)
 number of electron     596.0000233 magnetization 
 augmentation part       -4.7666969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0444
  2.0105  1.0205  0.5732  0.5732

  free energy =  -0.902267334185E+03  energy without entropy=  -0.902366113335E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2402391E-02  (-0.2075382E-02)
 number of electron     596.0000233 magnetization 
 augmentation part       -4.7940405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9628
  2.0675  0.9361  0.6856  0.6856  0.4392

  free energy =  -0.902264931794E+03  energy without entropy=  -0.902347377602E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.2504833E-03  (-0.2041314E-03)
 number of electron     596.0000233 magnetization 
 augmentation part       -4.7869523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0351
  2.2214  0.9631  0.9631  0.9139  0.5745  0.5745

  free energy =  -0.902265182277E+03  energy without entropy=  -0.902352712673E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4059226E-03  (-0.1284612E-03)
 number of electron     596.0000233 magnetization 
 augmentation part       -4.7848845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1139
  2.3374  1.0557  1.0557  1.1513  1.1513  0.5230  0.5230

  free energy =  -0.902264776354E+03  energy without entropy=  -0.902343578637E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   9)  ---------------------------------------



 eigenvalue-minimisations  :  2096
 total energy-change (2. order) : 0.4145559E-04  (-0.7813031E-04)
 number of electron     596.0000233 magnetization 
 augmentation part       -4.7790296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1005
  2.3943  1.0945  1.0945  1.1786  1.1786  0.8082  0.5278  0.5278

  free energy =  -0.902264734899E+03  energy without entropy=  -0.902345572532E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4002716E-04  (-0.2893677E-04)
 number of electron     596.0000233 magnetization 
 augmentation part       -4.7772034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1194
  2.3781  1.6184  1.1686  1.1686  1.1411  0.7765  0.7765  0.5233  0.5233

  free energy =  -0.902264774926E+03  energy without entropy=  -0.902344831499E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.8300689E-05  (-0.4698133E-05)
 number of electron     596.0000233 magnetization 
 augmentation part       -4.7772034 magnetization 

  free energy =  -0.902264783227E+03  energy without entropy=  -0.902345864256E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6906       2 -87.6906       3 -87.6872       4 -87.6907       5 -88.0477
       6 -88.0609       7 -88.0332       8 -88.0433       9 -87.6852      10 -87.6739
      11 -87.6753      12 -87.6676      13 -87.7030      14 -87.7084      15 -87.7059
      16 -87.7112      17 -87.6893      18 -87.6907      19 -87.6896      20 -87.6882
      21 -88.0644      22 -88.0420      23 -88.0577      24 -88.0314      25 -87.6687
      26 -87.6866      27 -87.6677      28 -87.6744      29 -87.7091      30 -87.7008
      31 -87.7074      32 -87.7006      33 -87.6890      34 -87.6877      35 -87.6908
      36 -87.6904      37 -88.0220      38 -88.0194      39 -88.0302      40 -88.0315
      41 -87.6780      42 -87.6756      43 -87.6727      44 -87.6801      45 -87.7037
      46 -87.7042      47 -87.7014      48 -87.7028      49 -87.6881      50 -87.6879
      51 -87.6917      52 -87.6908      53 -88.0135      54 -88.0375      55 -88.0286
      56 -88.0535      57 -87.6739      58 -87.6597      59 -87.6817      60 -87.6705
      61 -87.7046      62 -87.7079      63 -87.7076      64 -87.7096      65 -87.6879
      66 -87.6893      67 -87.6890      68 -87.6922      69 -88.0480      70 -88.0209
      71 -88.0653      72 -88.0242      73 -87.6627      74 -87.6776      75 -87.6684
      76 -87.6845      77 -87.7049      78 -87.6983      79 -87.7055      80 -87.7046
      81 -87.6884      82 -87.6876      83 -87.6915      84 -87.6905      85 -88.0208
      86 -88.0255      87 -88.0195      88 -88.0250      89 -87.6704      90 -87.6725
      91 -87.6859      92 -87.6875      93 -87.7022      94 -87.7005      95 -87.7010
      96 -87.7011      97 -86.3571      98 -74.8738      99 -74.8911     100 -74.8582
     101 -74.8149     102 -74.7639     103 -74.8283     104 -74.8026     105 -74.7746
     106 -74.8093     107 -74.7302     108 -74.7913     109 -74.7833     110 -74.8732
     111 -74.8766     112 -74.8907     113 -74.8738     114 -74.8113     115 -74.8268
     116 -74.8121     117 -74.7569     118 -74.8173     119 -74.8329     120 -74.8121
     121 -74.7577     122 -38.3891     123 -38.5958     124 -38.3876     125 -38.3238
     126 -38.2304     127 -38.2689     128 -38.2728     129 -38.2745     130 -38.1838
     131 -38.2729     132 -38.1946     133 -38.2312     134 -38.3793     135 -38.3338
     136 -38.3875     137 -38.3449     138 -38.2361     139 -38.2499     140 -38.1952
     141 -38.2303     142 -38.2156     143 -38.2645     144 -38.1740     145 -38.2068
     146 -35.1108     147 -34.8477     148 -34.7917     149 -34.8798     150 -34.9066
     151 -35.0606     152 -35.1986     153 -34.6036     154 -34.6850     155 -34.7088
     156 -34.6451     157 -35.1757     158 -33.5043     159 -33.4980     160 -66.0541
     161 -66.0853     162 -52.0933     163 -52.0894     164 -52.0999     165 -52.0912
 
 
 
 E-fermi :   2.2310     XC(G=0):  -6.8203     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4722      2.00000
      2     -19.4623      2.00000
      3     -19.4388      2.00000
      4     -19.4385      2.00000
      5     -19.4171      2.00000
      6     -19.4141      2.00000
      7     -19.0647      2.00000
      8     -19.0387      2.00000
      9     -19.0367      2.00000
     10     -19.0213      2.00000
     11     -19.0201      2.00000
     12     -19.0185      2.00000
     13     -19.0125      2.00000
     14     -18.9889      2.00000
     15     -18.9738      2.00000
     16     -18.9661      2.00000
     17     -18.9649      2.00000
     18     -18.9373      2.00000
     19     -18.6362      2.00000
     20     -18.6322      2.00000
     21     -18.6308      2.00000
     22     -18.6261      2.00000
     23     -18.5904      2.00000
     24     -18.5867      2.00000
     25     -15.4690      2.00000
     26     -15.2189      2.00000
     27     -10.5077      2.00000
     28     -10.4584      2.00000
     29     -10.2663      2.00000
     30      -9.9110      2.00000
     31      -9.7982      2.00000
     32      -9.7958      2.00000
     33      -9.4676      2.00000
     34      -9.4604      2.00000
     35      -9.4428      2.00000
     36      -9.0494      2.00000
     37      -9.0381      2.00000
     38      -8.9178      2.00000
     39      -8.8704      2.00000
     40      -8.6272      2.00000
     41      -8.6082      2.00000
     42      -8.4304      2.00000
     43      -8.4269      2.00000
     44      -8.3474      2.00000
     45      -8.2999      2.00000
     46      -8.2937      2.00000
     47      -8.2814      2.00000
     48      -8.2779      2.00000
     49      -8.2155      2.00000
     50      -8.1319      2.00000
     51      -8.1309      2.00000
     52      -8.1233      2.00000
     53      -8.1184      2.00000
     54      -8.1162      2.00000
     55      -8.1140      2.00000
     56      -8.0581      2.00000
     57      -8.0540      2.00000
     58      -8.0247      2.00000
     59      -8.0153      2.00000
     60      -7.9829      2.00000
     61      -7.9733      2.00000
     62      -7.9688      2.00000
     63      -7.9608      2.00000
     64      -7.7914      2.00000
     65      -7.7849      2.00000
     66      -7.7812      2.00000
     67      -7.7762      2.00000
     68      -7.7526      2.00000
     69      -7.7448      2.00000
     70      -7.7113      2.00000
     71      -7.4084      2.00000
     72      -7.4073      2.00000
     73      -7.3900      2.00000
     74      -7.3881      2.00000
     75      -7.3855      2.00000
     76      -7.3743      2.00000
     77      -7.1426      2.00000
     78      -7.1181      2.00000
     79      -7.1066      2.00000
     80      -7.0974      2.00000
     81      -7.0240      2.00000
     82      -6.9247      2.00000
     83      -6.9116      2.00000
     84      -6.8752      2.00000
     85      -6.8633      2.00000
     86      -6.7922      2.00000
     87      -6.7907      2.00000
     88      -6.7872      2.00000
     89      -6.7838      2.00000
     90      -6.4915      2.00000
     91      -6.2068      2.00000
     92      -6.1923      2.00000
     93      -6.1499      2.00000
     94      -6.1190      2.00000
     95      -6.1024      2.00000
     96      -6.0906      2.00000
     97      -6.0835      2.00000
     98      -6.0821      2.00000
     99      -6.0806      2.00000
    100      -6.0749      2.00000
    101      -6.0336      2.00000
    102      -6.0259      2.00000
    103      -5.6733      2.00000
    104      -5.4850      2.00000
    105      -5.4633      2.00000
    106      -5.4491      2.00000
    107      -5.4327      2.00000
    108      -5.4179      2.00000
    109      -5.4174      2.00000
    110      -5.4149      2.00000
    111      -5.4110      2.00000
    112      -5.1574      2.00000
    113      -5.1573      2.00000
    114      -5.1566      2.00000
    115      -5.1562      2.00000
    116      -5.0659      2.00000
    117      -5.0563      2.00000
    118      -5.0542      2.00000
    119      -4.8655      2.00000
    120      -4.8503      2.00000
    121      -4.8482      2.00000
    122      -4.8410      2.00000
    123      -4.7840      2.00000
    124      -4.7078      2.00000
    125      -4.6924      2.00000
    126      -4.6883      2.00000
    127      -4.6866      2.00000
    128      -4.6796      2.00000
    129      -4.6635      2.00000
    130      -4.6592      2.00000
    131      -4.6512      2.00000
    132      -4.4661      2.00000
    133      -4.4117      2.00000
    134      -4.3992      2.00000
    135      -4.3922      2.00000
    136      -4.3890      2.00000
    137      -4.1999      2.00000
    138      -4.1198      2.00000
    139      -4.1168      2.00000
    140      -4.1005      2.00000
    141      -4.0998      2.00000
    142      -4.0810      2.00000
    143      -3.9368      2.00000
    144      -3.9283      2.00000
    145      -3.8952      2.00000
    146      -3.8004      2.00000
    147      -3.7934      2.00000
    148      -3.6287      2.00000
    149      -3.6258      2.00000
    150      -3.3874      2.00000
    151      -3.3835      2.00000
    152      -3.3732      2.00000
    153      -3.3697      2.00000
    154      -3.3656      2.00000
    155      -3.3633      2.00000
    156      -3.3571      2.00000
    157      -3.3372      2.00000
    158      -3.3270      2.00000
    159      -3.3213      2.00000
    160      -3.3193      2.00000
    161      -3.3175      2.00000
    162      -3.3106      2.00000
    163      -3.3012      2.00000
    164      -3.0379      2.00000
    165      -3.0284      2.00000
    166      -2.9068      2.00000
    167      -2.8907      2.00000
    168      -2.8840      2.00000
    169      -2.8647      2.00000
    170      -2.8639      2.00000
    171      -2.8381      2.00000
    172      -2.6522      2.00000
    173      -2.6465      2.00000
    174      -2.6404      2.00000
    175      -2.6280      2.00000
    176      -2.6178      2.00000
    177      -2.5541      2.00000
    178      -2.5265      2.00000
    179      -2.5091      2.00000
    180      -2.5027      2.00000
    181      -2.4977      2.00000
    182      -2.4637      2.00000
    183      -2.4405      2.00000
    184      -2.4307      2.00000
    185      -2.4266      2.00000
    186      -2.4193      2.00000
    187      -2.4114      2.00000
    188      -2.4075      2.00000
    189      -2.4041      2.00000
    190      -2.3926      2.00000
    191      -2.3739      2.00000
    192      -2.3202      2.00000
    193      -2.3178      2.00000
    194      -2.3064      2.00000
    195      -2.2964      2.00000
    196      -2.2918      2.00000
    197      -2.1399      2.00000
    198      -2.1318      2.00000
    199      -2.1192      2.00000
    200      -2.1186      2.00000
    201      -2.0684      2.00000
    202      -2.0038      2.00000
    203      -1.9993      2.00000
    204      -1.9967      2.00000
    205      -1.9939      2.00000
    206      -1.9875      2.00000
    207      -1.9024      2.00000
    208      -1.9009      2.00000
    209      -1.8970      2.00000
    210      -1.8943      2.00000
    211      -1.8789      2.00000
    212      -1.7909      2.00000
    213      -1.7878      2.00000
    214      -1.7270      2.00000
    215      -1.7156      2.00000
    216      -1.6772      2.00000
    217      -1.6536      2.00000
    218      -1.6256      2.00000
    219      -1.4848      2.00000
    220      -1.4818      2.00000
    221      -1.3803      2.00000
    222      -1.3377      2.00000
    223      -1.3247      2.00000
    224      -1.3230      2.00000
    225      -1.2881      2.00000
    226      -1.2871      2.00000
    227      -1.2534      2.00000
    228      -1.1320      2.00000
    229      -1.1291      2.00000
    230      -1.1237      2.00000
    231      -1.1199      2.00000
    232      -1.1186      2.00000
    233      -1.1153      2.00000
    234      -1.0995      2.00000
    235      -1.0961      2.00000
    236      -1.0924      2.00000
    237      -1.0881      2.00000
    238      -0.9493      2.00000
    239      -0.9465      2.00000
    240      -0.9394      2.00000
    241      -0.9327      2.00000
    242      -0.9245      2.00000
    243      -0.9179      2.00000
    244      -0.8379      2.00000
    245      -0.8368      2.00000
    246      -0.6634      2.00000
    247      -0.6375      2.00000
    248      -0.5445      2.00000
    249      -0.5436      2.00000
    250      -0.5243      2.00000
    251      -0.5217      2.00000
    252      -0.4814      2.00000
    253      -0.4792      2.00000
    254      -0.4769      2.00000
    255      -0.4742      2.00000
    256      -0.4577      2.00000
    257      -0.4061      2.00000
    258      -0.3948      2.00000
    259      -0.3258      2.00000
    260      -0.3203      2.00000
    261      -0.2994      2.00000
    262      -0.2918      2.00000
    263      -0.2893      2.00000
    264      -0.2807      2.00000
    265      -0.1446      2.00000
    266      -0.1426      2.00000
    267      -0.0490      2.00000
    268      -0.0436      2.00000
    269      -0.0278      2.00000
    270       0.0442      2.00000
    271       0.0506      2.00000
    272       0.0537      2.00000
    273       0.0601      2.00000
    274       0.0622      2.00000
    275       0.1333      2.00000
    276       0.1357      2.00000
    277       0.2195      2.00000
    278       0.2217      2.00000
    279       0.3116      2.00000
    280       0.3118      2.00000
    281       0.3840      2.00000
    282       0.3862      2.00000
    283       0.4693      2.00000
    284       0.4706      2.00000
    285       0.4776      2.00000
    286       0.4787      2.00000
    287       0.5634      2.00000
    288       0.6278      2.00000
    289       0.7767      2.00000
    290       0.7847      2.00000
    291       0.7931      2.00000
    292       0.8094      2.00000
    293       0.8680      2.00000
    294       0.9986      2.00000
    295       1.2685      2.00000
    296       1.3888      2.00000
    297       1.7041      2.00124
    298       2.0781      1.96084
    299       2.2801      0.59870
    300       2.4126     -0.02540
    301       2.4149     -0.02920
    302       2.4693     -0.07055
    303       2.4703     -0.07066
    304       2.5079     -0.06465
    305       2.5117     -0.06329
    306       2.5719     -0.03674
    307       2.6900     -0.00551
    308       2.8530     -0.00010
    309       2.8558     -0.00009
    310       2.9785     -0.00000
    311       3.0745     -0.00000
    312       3.0769     -0.00000
    313       3.1659     -0.00000
    314       3.1676     -0.00000
    315       3.1912     -0.00000
    316       3.1926     -0.00000
    317       3.2245     -0.00000
    318       3.2557     -0.00000
    319       3.2586     -0.00000
    320       3.2624     -0.00000
    321       3.2646     -0.00000
    322       3.3296     -0.00000
    323       3.3333     -0.00000
    324       3.3415     -0.00000
    325       3.3458     -0.00000
    326       3.3466     -0.00000
    327       3.3494     -0.00000
    328       3.4258     -0.00000
    329       3.4287     -0.00000
    330       3.4315     -0.00000
    331       3.4326     -0.00000
    332       3.4565     -0.00000
    333       3.4732     -0.00000
    334       3.5258     -0.00000
    335       3.5307     -0.00000
    336       3.5326     -0.00000
    337       3.5366     -0.00000
    338       3.5990     -0.00000
    339       3.6068     -0.00000
    340       3.6234     -0.00000
    341       3.6314     -0.00000
    342       3.8187     -0.00000
    343       3.8233     -0.00000
    344       3.9834     -0.00000
    345       3.9899     -0.00000
    346       3.9944     -0.00000
    347       3.9966     -0.00000
    348       4.0011     -0.00000
    349       4.0751     -0.00000
    350       4.0832     -0.00000
    351       4.0969     -0.00000
    352       4.1003     -0.00000
    353       4.1085     -0.00000
    354       4.1186     -0.00000
    355       4.3154     -0.00000
    356       4.3184     -0.00000
    357       4.3230     -0.00000
    358       4.3247     -0.00000
    359       4.3262     -0.00000
    360       4.3546     -0.00000
    361       4.3899     -0.00000
    362       4.3996     -0.00000
    363       4.4325     -0.00000
    364       4.4408     -0.00000
    365       4.5326     -0.00000
    366       4.5735     -0.00000
    367       4.6538     -0.00000
    368       4.6617     -0.00000
    369       4.6722     -0.00000
    370       4.6763     -0.00000
    371       4.7183     -0.00000
    372       4.7773     -0.00000
    373       4.7849     -0.00000
    374       4.8148     -0.00000
    375       4.9236     -0.00000
    376       4.9254     -0.00000
    377       4.9277     -0.00000
    378       4.9349     -0.00000
    379       4.9383     -0.00000
    380       4.9437     -0.00000
    381       5.0248     -0.00000
    382       5.0288     -0.00000
    383       5.0354     -0.00000
    384       5.0613     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3761      2.00000
      2     -19.3742      2.00000
      3     -19.3426      2.00000
      4     -19.3293      2.00000
      5     -19.3275      2.00000
      6     -19.3170      2.00000
      7     -19.3027      2.00000
      8     -19.2862      2.00000
      9     -19.2815      2.00000
     10     -19.2593      2.00000
     11     -19.2547      2.00000
     12     -19.2390      2.00000
     13     -18.7939      2.00000
     14     -18.7683      2.00000
     15     -18.7583      2.00000
     16     -18.7545      2.00000
     17     -18.7374      2.00000
     18     -18.7322      2.00000
     19     -18.7119      2.00000
     20     -18.7049      2.00000
     21     -18.6982      2.00000
     22     -18.6910      2.00000
     23     -18.6749      2.00000
     24     -18.6683      2.00000
     25     -15.4690      2.00000
     26     -15.2188      2.00000
     27     -10.5076      2.00000
     28     -10.4583      2.00000
     29      -9.7396      2.00000
     30      -9.7359      2.00000
     31      -9.3989      2.00000
     32      -9.3853      2.00000
     33      -9.2995      2.00000
     34      -9.2965      2.00000
     35      -9.2953      2.00000
     36      -9.2929      2.00000
     37      -8.9976      2.00000
     38      -8.9878      2.00000
     39      -8.9809      2.00000
     40      -8.9740      2.00000
     41      -8.9592      2.00000
     42      -8.9397      2.00000
     43      -8.8706      2.00000
     44      -8.6421      2.00000
     45      -8.6259      2.00000
     46      -8.6174      2.00000
     47      -8.6054      2.00000
     48      -8.4720      2.00000
     49      -8.4522      2.00000
     50      -8.2869      2.00000
     51      -8.2663      2.00000
     52      -8.2617      2.00000
     53      -8.2476      2.00000
     54      -8.2155      2.00000
     55      -8.0428      2.00000
     56      -8.0381      2.00000
     57      -8.0379      2.00000
     58      -8.0348      2.00000
     59      -7.9725      2.00000
     60      -7.9664      2.00000
     61      -7.9476      2.00000
     62      -7.9398      2.00000
     63      -7.9242      2.00000
     64      -7.9106      2.00000
     65      -7.7027      2.00000
     66      -7.6995      2.00000
     67      -7.6970      2.00000
     68      -7.6955      2.00000
     69      -7.6674      2.00000
     70      -7.6597      2.00000
     71      -7.6525      2.00000
     72      -7.6414      2.00000
     73      -7.2897      2.00000
     74      -7.2786      2.00000
     75      -7.2328      2.00000
     76      -7.2268      2.00000
     77      -7.2185      2.00000
     78      -7.1993      2.00000
     79      -7.1979      2.00000
     80      -7.1882      2.00000
     81      -7.1798      2.00000
     82      -7.1693      2.00000
     83      -7.1541      2.00000
     84      -7.1410      2.00000
     85      -7.1003      2.00000
     86      -7.0872      2.00000
     87      -6.5688      2.00000
     88      -6.5645      2.00000
     89      -6.5588      2.00000
     90      -6.5535      2.00000
     91      -6.0918      2.00000
     92      -6.0861      2.00000
     93      -6.0806      2.00000
     94      -6.0798      2.00000
     95      -6.0726      2.00000
     96      -6.0365      2.00000
     97      -6.0297      2.00000
     98      -5.9945      2.00000
     99      -5.9777      2.00000
    100      -5.9611      2.00000
    101      -5.9570      2.00000
    102      -5.9354      2.00000
    103      -5.9325      2.00000
    104      -5.4812      2.00000
    105      -5.4634      2.00000
    106      -5.3411      2.00000
    107      -5.3243      2.00000
    108      -5.3115      2.00000
    109      -5.2952      2.00000
    110      -5.0346      2.00000
    111      -5.0315      2.00000
    112      -5.0240      2.00000
    113      -5.0224      2.00000
    114      -4.8406      2.00000
    115      -4.8261      2.00000
    116      -4.8242      2.00000
    117      -4.8196      2.00000
    118      -4.8188      2.00000
    119      -4.8099      2.00000
    120      -4.7838      2.00000
    121      -4.5691      2.00000
    122      -4.5684      2.00000
    123      -4.5549      2.00000
    124      -4.5529      2.00000
    125      -4.3447      2.00000
    126      -4.3419      2.00000
    127      -4.3393      2.00000
    128      -4.3342      2.00000
    129      -4.2745      2.00000
    130      -4.2697      2.00000
    131      -4.2655      2.00000
    132      -4.2642      2.00000
    133      -4.2472      2.00000
    134      -4.2254      2.00000
    135      -4.2000      2.00000
    136      -4.0837      2.00000
    137      -3.9333      2.00000
    138      -3.9285      2.00000
    139      -3.9254      2.00000
    140      -3.9201      2.00000
    141      -3.9033      2.00000
    142      -3.8963      2.00000
    143      -3.6368      2.00000
    144      -3.6211      2.00000
    145      -3.5423      2.00000
    146      -3.5373      2.00000
    147      -3.5310      2.00000
    148      -3.5244      2.00000
    149      -3.3129      2.00000
    150      -3.2710      2.00000
    151      -3.2667      2.00000
    152      -3.2647      2.00000
    153      -3.2549      2.00000
    154      -3.2157      2.00000
    155      -3.1875      2.00000
    156      -3.1759      2.00000
    157      -3.1420      2.00000
    158      -3.0898      2.00000
    159      -3.0859      2.00000
    160      -3.0790      2.00000
    161      -3.0703      2.00000
    162      -2.9996      2.00000
    163      -2.9961      2.00000
    164      -2.9845      2.00000
    165      -2.9836      2.00000
    166      -2.9405      2.00000
    167      -2.9345      2.00000
    168      -2.9277      2.00000
    169      -2.9248      2.00000
    170      -2.9130      2.00000
    171      -2.9047      2.00000
    172      -2.9015      2.00000
    173      -2.9001      2.00000
    174      -2.8927      2.00000
    175      -2.8848      2.00000
    176      -2.7612      2.00000
    177      -2.7288      2.00000
    178      -2.7011      2.00000
    179      -2.6674      2.00000
    180      -2.6431      2.00000
    181      -2.6414      2.00000
    182      -2.5060      2.00000
    183      -2.4916      2.00000
    184      -2.4848      2.00000
    185      -2.3866      2.00000
    186      -2.3780      2.00000
    187      -2.3737      2.00000
    188      -2.3651      2.00000
    189      -2.3610      2.00000
    190      -2.3485      2.00000
    191      -2.3473      2.00000
    192      -2.3401      2.00000
    193      -2.3369      2.00000
    194      -2.2119      2.00000
    195      -2.2010      2.00000
    196      -2.1966      2.00000
    197      -2.1887      2.00000
    198      -2.1828      2.00000
    199      -2.1788      2.00000
    200      -2.1701      2.00000
    201      -2.1628      2.00000
    202      -2.1608      2.00000
    203      -2.1568      2.00000
    204      -2.1486      2.00000
    205      -2.1418      2.00000
    206      -2.0781      2.00000
    207      -2.0762      2.00000
    208      -1.9913      2.00000
    209      -1.9644      2.00000
    210      -1.9603      2.00000
    211      -1.9133      2.00000
    212      -1.9075      2.00000
    213      -1.9041      2.00000
    214      -1.8993      2.00000
    215      -1.8793      2.00000
    216      -1.7403      2.00000
    217      -1.7208      2.00000
    218      -1.7171      2.00000
    219      -1.7104      2.00000
    220      -1.6927      2.00000
    221      -1.6790      2.00000
    222      -1.6648      2.00000
    223      -1.6617      2.00000
    224      -1.6592      2.00000
    225      -1.6555      2.00000
    226      -1.6398      2.00000
    227      -1.6316      2.00000
    228      -1.6232      2.00000
    229      -1.5395      2.00000
    230      -1.5302      2.00000
    231      -1.5250      2.00000
    232      -1.5239      2.00000
    233      -1.3839      2.00000
    234      -1.3448      2.00000
    235      -1.3433      2.00000
    236      -1.2354      2.00000
    237      -1.2274      2.00000
    238      -1.2145      2.00000
    239      -1.2055      2.00000
    240      -1.1735      2.00000
    241      -1.1639      2.00000
    242      -1.0441      2.00000
    243      -1.0417      2.00000
    244      -1.0340      2.00000
    245      -1.0303      2.00000
    246      -1.0266      2.00000
    247      -1.0231      2.00000
    248      -1.0202      2.00000
    249      -1.0183      2.00000
    250      -1.0137      2.00000
    251      -1.0078      2.00000
    252      -0.9422      2.00000
    253      -0.6630      2.00000
    254      -0.6443      2.00000
    255      -0.6112      2.00000
    256      -0.6101      2.00000
    257      -0.6094      2.00000
    258      -0.6089      2.00000
    259      -0.5811      2.00000
    260      -0.5791      2.00000
    261      -0.5775      2.00000
    262      -0.5747      2.00000
    263      -0.5403      2.00000
    264      -0.5381      2.00000
    265      -0.5373      2.00000
    266      -0.5364      2.00000
    267      -0.4339      2.00000
    268      -0.4247      2.00000
    269      -0.2822      2.00000
    270      -0.2728      2.00000
    271      -0.2642      2.00000
    272      -0.2576      2.00000
    273      -0.1819      2.00000
    274      -0.1675      2.00000
    275      -0.1310      2.00000
    276      -0.1199      2.00000
    277      -0.0979      2.00000
    278      -0.0885      2.00000
    279      -0.0254      2.00000
    280      -0.0155      2.00000
    281      -0.0106      2.00000
    282      -0.0061      2.00000
    283       0.0543      2.00000
    284       0.0602      2.00000
    285       0.0676      2.00000
    286       0.0726      2.00000
    287       0.3973      2.00000
    288       0.4002      2.00000
    289       0.4031      2.00000
    290       0.4074      2.00000
    291       0.5557      2.00000
    292       0.5575      2.00000
    293       0.5587      2.00000
    294       0.5608      2.00000
    295       0.5956      2.00000
    296       0.5975      2.00000
    297       1.7000      2.00112
    298       2.0826      1.94744
    299       2.4824     -0.07062
    300       2.4892     -0.06969
    301       2.7516     -0.00145
    302       2.7530     -0.00140
    303       2.9774     -0.00000
    304       2.9887     -0.00000
    305       3.2420     -0.00000
    306       3.2462     -0.00000
    307       3.3044     -0.00000
    308       3.3085     -0.00000
    309       3.3103     -0.00000
    310       3.3117     -0.00000
    311       3.3814     -0.00000
    312       3.3823     -0.00000
    313       3.3839     -0.00000
    314       3.3850     -0.00000
    315       3.5738     -0.00000
    316       3.5784     -0.00000
    317       3.6011     -0.00000
    318       3.6020     -0.00000
    319       3.6055     -0.00000
    320       3.6084     -0.00000
    321       3.6107     -0.00000
    322       3.6137     -0.00000
    323       3.6156     -0.00000
    324       3.6164     -0.00000
    325       3.7487     -0.00000
    326       3.7613     -0.00000
    327       3.7624     -0.00000
    328       3.7673     -0.00000
    329       4.0281     -0.00000
    330       4.0332     -0.00000
    331       4.0346     -0.00000
    332       4.0381     -0.00000
    333       4.0917     -0.00000
    334       4.1032     -0.00000
    335       4.1658     -0.00000
    336       4.1671     -0.00000
    337       4.1999     -0.00000
    338       4.2006     -0.00000
    339       4.3562     -0.00000
    340       4.3628     -0.00000
    341       4.3655     -0.00000
    342       4.3682     -0.00000
    343       4.4394     -0.00000
    344       4.4403     -0.00000
    345       4.4419     -0.00000
    346       4.4430     -0.00000
    347       4.4489     -0.00000
    348       4.4569     -0.00000
    349       4.5036     -0.00000
    350       4.5108     -0.00000
    351       4.5147     -0.00000
    352       4.5266     -0.00000
    353       4.5285     -0.00000
    354       4.5316     -0.00000
    355       4.7685     -0.00000
    356       4.7752     -0.00000
    357       4.7786     -0.00000
    358       4.7821     -0.00000
    359       4.9288     -0.00000
    360       4.9308     -0.00000
    361       4.9374     -0.00000
    362       4.9428     -0.00000
    363       4.9449     -0.00000
    364       4.9477     -0.00000
    365       4.9490     -0.00000
    366       4.9524     -0.00000
    367       5.0370     -0.00000
    368       5.0455     -0.00000
    369       5.0563     -0.00000
    370       5.0615     -0.00000
    371       5.0635     -0.00000
    372       5.0690     -0.00000
    373       5.2484     -0.00000
    374       5.2538     -0.00000
    375       5.3374     -0.00000
    376       5.3418     -0.00000
    377       5.3439     -0.00000
    378       5.3492     -0.00000
    379       5.3773     -0.00000
    380       5.3833     -0.00000
    381       5.3884     -0.00000
    382       5.3909     -0.00000
    383       5.6163     -0.00000
    384       5.6191     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.936  26.423  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.423  36.873  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.935   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.935  -0.000
 -0.000  -0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.935
 -0.000  -0.000   7.935   0.000  -0.000  14.804   0.000  -0.000
 -0.000  -0.000   0.000   7.935  -0.000   0.000  14.804  -0.000
 -0.000  -0.000  -0.000  -0.000   7.935  -0.000  -0.000  14.803
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.000  -0.003  -0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.002  -0.001   0.000   0.000  -0.000  -0.000
  0.000   0.002   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22464.29358-32569.69930 22984.32502    59.39925   -63.64550    99.48902
  Hartree 29375.92133-23518.40816 28804.65334    36.69133   -50.44413    68.05851
  E(xc)   -2172.80124 -2174.79668 -2169.08824     0.08495    -0.09577     0.10193
  Local  -59277.26960 48592.35124-59117.05330   -92.75881   110.05367  -163.82259
  n-local  2965.98830  2967.93692  2975.13337     0.78190     0.75274     0.29953
  augment  -398.22680  -386.27456  -398.19768    -0.15163     0.16197    -0.11076
  Kinetic  6774.60318  6789.84173  6606.14065    -4.06717     3.68232    -3.28712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.1402479    -36.6977994    -51.7358382     -0.0201773      0.4653009      0.7285066
  in kB       -2.2800412    -16.2779099    -22.9482783     -0.0089500      0.2063918      0.3231410
  external PRESSURE =     -13.8354098 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.473E-01 0.277E+02 0.164E+01   -.400E-01 -.276E+02 -.163E+01   -.879E-02 -.602E-01 0.391E-01   0.107E-04 0.360E-03 -.595E-04
   0.288E-01 -.160E+02 0.168E+01   -.285E-01 0.159E+02 -.168E+01   -.314E-02 0.683E-01 -.441E-01   0.166E-04 -.767E-03 -.167E-03
   0.363E-01 0.275E+02 0.149E+01   -.324E-01 -.275E+02 -.149E+01   -.803E-02 -.586E-01 -.593E-01   0.150E-04 0.394E-03 -.143E-03
   0.359E-01 -.163E+02 0.926E+00   -.313E-01 0.163E+02 -.919E+00   -.737E-02 0.751E-01 0.424E-01   0.108E-04 -.756E-03 -.525E-04
   0.246E+01 -.142E+03 -.315E+02   -.244E+01 0.140E+03 0.332E+02   -.286E-01 0.138E+01 -.175E+01   0.134E-03 -.472E-02 0.784E-03
   0.495E+01 0.155E+03 0.515E+02   -.486E+01 -.154E+03 -.533E+02   -.105E+00 -.150E+01 0.194E+01   0.315E-03 0.596E-02 -.182E-04
   0.323E+01 -.134E+03 0.610E+02   -.324E+01 0.133E+03 -.626E+02   -.118E+00 0.128E+01 0.146E+01   0.121E-03 -.405E-02 -.310E-03
   0.216E+01 0.158E+03 -.419E+02   -.224E+01 -.157E+03 0.436E+02   -.138E-01 -.155E+01 -.170E+01   -.478E-04 0.939E-02 0.276E-02
   0.116E+01 0.108E+03 0.634E+01   -.111E+01 -.109E+03 -.667E+01   -.449E-01 0.149E+00 0.275E+00   0.721E-04 0.288E-02 -.304E-03
   0.768E+00 -.998E+02 0.364E+01   -.718E+00 0.100E+03 -.325E+01   -.510E-01 -.174E+00 -.361E+00   0.597E-04 -.298E-02 -.208E-03
   0.127E+01 0.105E+03 0.111E+01   -.121E+01 -.105E+03 -.756E+00   -.105E+00 0.362E+00 -.250E+00   0.495E-04 0.285E-02 -.279E-03
   0.121E+01 -.101E+03 0.564E+01   -.113E+01 0.102E+03 -.601E+01   -.116E+00 -.304E+00 0.288E+00   0.241E-05 -.294E-02 -.252E-03
   -.190E-01 -.584E+02 0.352E+01   0.768E-03 0.583E+02 -.340E+01   0.741E-02 0.166E+00 -.763E-01   0.221E-04 -.190E-02 -.172E-03
   0.642E-02 0.714E+02 0.170E+01   -.361E-01 -.712E+02 -.184E+01   0.922E-02 -.217E+00 0.117E+00   0.728E-04 0.134E-02 -.194E-03
   0.105E+00 -.570E+02 0.272E+01   -.106E+00 0.568E+02 -.287E+01   -.241E-02 0.280E+00 0.155E+00   0.105E-04 -.192E-02 -.112E-03
   0.900E-01 0.719E+02 0.148E+01   -.872E-01 -.717E+02 -.132E+01   -.704E-02 -.304E+00 -.170E+00   0.507E-04 0.122E-02 -.103E-03
   0.176E-01 0.274E+02 -.767E+00   -.193E-01 -.274E+02 0.771E+00   -.283E-02 -.587E-01 0.446E-01   0.130E-04 0.528E-03 0.106E-03
   0.264E-01 -.144E+02 0.115E+00   -.200E-01 0.143E+02 -.119E+00   -.788E-02 0.733E-01 -.439E-01   0.794E-05 -.872E-03 0.299E-05
   0.200E-01 0.275E+02 -.141E+01   -.150E-01 -.274E+02 0.141E+01   -.807E-02 -.694E-01 -.415E-01   -.173E-04 0.561E-03 0.470E-04
   0.356E-01 -.145E+02 0.106E+01   -.326E-01 0.144E+02 -.106E+01   -.581E-02 0.647E-01 0.522E-01   -.835E-05 -.839E-03 0.267E-04
   0.133E+01 -.126E+03 -.534E+02   -.127E+01 0.125E+03 0.550E+02   -.737E-01 0.145E+01 -.157E+01   0.322E-03 -.224E-02 -.137E-03
   0.230E+01 0.143E+03 0.486E+02   -.230E+01 -.141E+03 -.503E+02   -.184E-01 -.141E+01 0.165E+01   -.672E-04 0.537E-02 -.100E-02
   0.109E+01 -.134E+03 0.353E+02   -.110E+01 0.132E+03 -.369E+02   -.464E-01 0.136E+01 0.157E+01   0.676E-04 -.331E-02 -.858E-03
   0.211E+01 0.145E+03 -.426E+02   -.212E+01 -.143E+03 0.442E+02   -.313E-01 -.138E+01 -.157E+01   0.267E-04 0.523E-02 0.101E-02
   0.524E+00 0.103E+03 0.693E+00   -.497E+00 -.104E+03 -.102E+01   -.225E-01 0.294E+00 0.256E+00   0.584E-04 0.277E-02 -.812E-04
   0.489E+00 -.884E+02 -.195E+01   -.436E+00 0.887E+02 0.230E+01   -.432E-01 -.359E+00 -.260E+00   0.886E-04 -.269E-02 -.643E-04
   0.585E+00 0.105E+03 -.651E+01   -.525E+00 -.105E+03 0.682E+01   -.617E-01 0.307E+00 -.225E+00   -.379E-04 0.272E-02 0.218E-03
   0.121E+01 -.890E+02 0.624E+01   -.114E+01 0.894E+02 -.664E+01   -.805E-01 -.446E+00 0.275E+00   0.240E-04 -.270E-02 -.106E-03
   -.518E-01 -.558E+02 -.120E+01   0.344E-01 0.556E+02 0.138E+01   0.212E-02 0.287E+00 -.172E+00   0.189E-04 -.210E-02 0.675E-04
   -.916E-02 0.689E+02 -.634E-01   -.381E-02 -.688E+02 -.887E-01   0.123E-02 -.229E+00 0.139E+00   0.178E-04 0.163E-02 -.271E-04
   -.141E-01 -.567E+02 -.320E+01   0.658E-02 0.565E+02 0.305E+01   -.109E-02 0.250E+00 0.138E+00   -.509E-05 -.206E-02 0.190E-03
   0.641E-01 0.692E+02 0.164E+01   -.654E-01 -.690E+02 -.147E+01   -.646E-02 -.262E+00 -.162E+00   -.285E-04 0.157E-02 -.166E-03
   0.295E-01 0.278E+02 -.931E+00   -.284E-01 -.278E+02 0.924E+00   -.514E-02 -.641E-01 0.646E-01   0.415E-04 0.432E-03 0.115E-03
   0.195E-01 -.159E+02 -.175E+01   -.203E-01 0.159E+02 0.176E+01   -.351E-02 0.575E-01 -.572E-01   0.161E-04 -.787E-03 0.775E-05
   0.323E-01 0.278E+02 -.541E-01   -.295E-01 -.278E+02 0.471E-01   -.669E-02 -.636E-01 -.461E-01   0.610E-05 0.299E-03 -.132E-04
   0.145E-01 -.154E+02 -.200E+01   -.119E-01 0.153E+02 0.201E+01   -.605E-02 0.758E-01 0.478E-01   -.688E-05 -.822E-03 0.139E-03
   0.134E+01 -.152E+03 -.562E+02   -.134E+01 0.150E+03 0.577E+02   -.205E-01 0.132E+01 -.151E+01   0.106E-03 -.407E-02 0.202E-03
   0.158E+01 0.155E+03 0.384E+02   -.158E+01 -.154E+03 -.400E+02   -.108E-01 -.135E+01 0.157E+01   0.131E-03 0.440E-02 -.391E-03
   0.172E+01 -.155E+03 0.465E+02   -.173E+01 0.154E+03 -.481E+02   -.123E-01 0.132E+01 0.158E+01   0.468E-04 -.520E-02 -.142E-02
   0.162E+01 0.152E+03 -.570E+02   -.163E+01 -.150E+03 0.587E+02   0.273E-02 -.133E+01 -.157E+01   0.128E-04 0.513E-02 0.115E-02
   0.547E+00 0.111E+03 0.761E-01   -.505E+00 -.111E+03 -.445E+00   -.428E-01 0.367E+00 0.275E+00   0.145E-03 0.290E-02 0.234E-03
   0.403E+00 -.977E+02 -.861E+01   -.357E+00 0.981E+02 0.900E+01   -.449E-01 -.425E+00 -.288E+00   0.599E-04 -.276E-02 0.298E-03
   0.106E+01 0.110E+03 -.236E+01   -.983E+00 -.111E+03 0.271E+01   -.715E-01 0.459E+00 -.245E+00   0.444E-04 0.310E-02 0.398E-03
   0.512E+00 -.948E+02 -.423E+01   -.463E+00 0.951E+02 0.391E+01   -.344E-01 -.291E+00 0.205E+00   0.167E-04 -.272E-02 0.233E-03
   -.107E-01 -.610E+02 -.152E+01   -.397E-04 0.608E+02 0.169E+01   -.271E-02 0.283E+00 -.165E+00   0.377E-04 -.184E-02 0.847E-04
   -.580E-02 0.714E+02 -.250E+01   -.284E-02 -.712E+02 0.233E+01   -.546E-02 -.284E+00 0.175E+00   0.631E-04 0.162E-02 0.218E-03
   0.222E-01 -.612E+02 -.295E+00   -.369E-01 0.611E+02 0.167E+00   0.232E-02 0.192E+00 0.806E-01   -.805E-05 -.176E-02 0.255E-04
   -.265E-01 0.704E+02 -.207E+01   0.140E-01 -.702E+02 0.222E+01   -.183E-03 -.240E+00 -.120E+00   -.860E-05 0.163E-02 0.137E-03
   -.457E-01 0.276E+02 0.164E+01   0.451E-01 -.276E+02 -.164E+01   -.380E-02 -.560E-01 0.473E-01   -.103E-04 0.320E-03 -.101E-03
   -.284E-01 -.159E+02 0.168E+01   0.326E-01 0.159E+02 -.167E+01   -.647E-02 0.584E-01 -.527E-01   -.179E-04 -.773E-03 -.142E-03
   -.382E-01 0.276E+02 0.148E+01   0.368E-01 -.276E+02 -.149E+01   -.315E-02 -.684E-01 -.503E-01   -.164E-04 0.393E-03 -.137E-03
   -.366E-01 -.164E+02 0.923E+00   0.360E-01 0.163E+02 -.916E+00   -.233E-02 0.665E-01 0.460E-01   -.109E-04 -.756E-03 -.274E-04
   0.178E+01 -.141E+03 -.329E+02   -.170E+01 0.139E+03 0.343E+02   -.593E-01 0.145E+01 -.133E+01   -.143E-03 -.415E-02 0.603E-03
   0.118E-01 0.156E+03 0.549E+02   0.256E-01 -.154E+03 -.564E+02   -.289E-01 -.153E+01 0.147E+01   -.232E-03 0.712E-02 -.110E-02
   -.919E+00 -.132E+03 0.615E+02   0.887E+00 0.131E+03 -.629E+02   0.112E+00 0.128E+01 0.150E+01   -.179E-03 -.403E-02 -.164E-03
   -.269E+00 0.160E+03 -.432E+02   0.235E+00 -.159E+03 0.447E+02   0.114E+00 -.146E+01 -.161E+01   -.350E-03 0.728E-02 0.115E-02
   -.262E+00 0.106E+03 0.667E+01   0.285E+00 -.106E+03 -.700E+01   -.213E-01 0.504E+00 0.228E+00   -.761E-04 0.291E-02 -.443E-03
   0.807E-01 -.975E+02 0.372E+01   -.508E-01 0.980E+02 -.334E+01   -.152E-01 -.614E+00 -.293E+00   -.532E-04 -.294E-02 -.200E-03
   -.735E+00 0.106E+03 0.101E+01   0.736E+00 -.106E+03 -.709E+00   0.588E-01 0.325E+00 -.198E+00   -.396E-04 0.291E-02 -.226E-03
   -.631E+00 -.102E+03 0.560E+01   0.614E+00 0.102E+03 -.596E+01   0.887E-01 -.317E+00 0.275E+00   -.183E-04 -.297E-02 -.221E-03
   -.161E+00 -.585E+02 0.369E+01   0.145E+00 0.583E+02 -.354E+01   0.320E-02 0.291E+00 -.159E+00   -.160E-04 -.191E-02 -.187E-03
   -.210E+00 0.713E+02 0.157E+01   0.207E+00 -.711E+02 -.174E+01   -.280E-02 -.299E+00 0.179E+00   -.688E-04 0.126E-02 -.135E-03
   -.187E+00 -.571E+02 0.262E+01   0.182E+00 0.569E+02 -.279E+01   -.598E-02 0.284E+00 0.173E+00   -.110E-04 -.195E-02 -.131E-03
   -.200E+00 0.722E+02 0.159E+01   0.190E+00 -.719E+02 -.140E+01   -.417E-02 -.316E+00 -.200E+00   -.492E-04 0.135E-02 0.135E-05
   -.209E-01 0.274E+02 -.781E+00   0.244E-01 -.274E+02 0.777E+00   -.740E-02 -.568E-01 0.522E-01   -.144E-04 0.565E-03 0.121E-03
   -.242E-01 -.143E+02 0.108E+00   0.233E-01 0.143E+02 -.105E+00   -.315E-02 0.659E-01 -.481E-01   -.787E-05 -.869E-03 -.317E-05
   -.169E-01 0.275E+02 -.141E+01   0.194E-01 -.275E+02 0.141E+01   -.449E-02 -.600E-01 -.476E-01   0.167E-04 0.588E-03 0.342E-04
   -.337E-01 -.145E+02 0.107E+01   0.347E-01 0.145E+02 -.106E+01   -.488E-02 0.680E-01 0.446E-01   0.731E-05 -.856E-03 0.304E-04
   0.310E+01 -.129E+03 -.556E+02   -.304E+01 0.128E+03 0.571E+02   -.588E-01 0.152E+01 -.147E+01   -.184E-03 -.216E-02 -.282E-04
   0.212E+01 0.143E+03 0.485E+02   -.199E+01 -.142E+03 -.500E+02   -.965E-01 -.131E+01 0.150E+01   -.246E-04 0.390E-02 -.122E-03
   0.163E+01 -.131E+03 0.353E+02   -.166E+01 0.130E+03 -.369E+02   0.386E-01 0.138E+01 0.159E+01   -.195E-03 -.331E-02 -.591E-03
   -.137E+00 0.144E+03 -.412E+02   0.820E-01 -.143E+03 0.428E+02   0.766E-01 -.129E+01 -.155E+01   -.828E-04 0.524E-02 0.105E-02
   0.129E+00 0.103E+03 0.692E+00   -.106E+00 -.103E+03 -.102E+01   -.626E-02 0.380E+00 0.250E+00   -.594E-04 0.268E-02 -.258E-05
   0.167E+00 -.872E+02 -.256E+01   -.171E+00 0.876E+02 0.291E+01   0.122E-01 -.464E+00 -.233E+00   -.745E-04 -.261E-02 -.516E-04
   0.102E+00 0.105E+03 -.645E+01   -.755E-01 -.105E+03 0.676E+01   -.360E-02 0.326E+00 -.211E+00   0.312E-04 0.272E-02 0.150E-03
   -.608E+00 -.894E+02 0.657E+01   0.614E+00 0.897E+02 -.693E+01   0.100E-01 -.357E+00 0.228E+00   -.274E-04 -.278E-02 -.125E-03
   -.503E-01 -.556E+02 -.127E+01   0.570E-01 0.554E+02 0.144E+01   -.633E-02 0.273E+00 -.166E+00   -.123E-04 -.208E-02 0.740E-04
   -.179E+00 0.688E+02 -.153E+00   0.168E+00 -.686E+02 -.399E-02   -.346E-02 -.239E+00 0.152E+00   -.127E-04 0.168E-02 -.759E-04
   -.135E+00 -.567E+02 -.334E+01   0.114E+00 0.565E+02 0.316E+01   0.794E-02 0.265E+00 0.171E+00   0.582E-05 -.211E-02 0.177E-03
   -.246E+00 0.694E+02 0.186E+01   0.228E+00 -.692E+02 -.166E+01   0.186E-02 -.296E+00 -.197E+00   0.277E-04 0.159E-02 -.172E-03
   -.275E-01 0.278E+02 -.923E+00   0.311E-01 -.278E+02 0.912E+00   -.705E-02 -.612E-01 0.677E-01   -.423E-04 0.422E-03 0.118E-03
   -.200E-01 -.159E+02 -.174E+01   0.229E-01 0.159E+02 0.175E+01   -.613E-02 0.560E-01 -.604E-01   -.149E-04 -.795E-03 0.697E-05
   -.300E-01 0.279E+02 -.627E-01   0.330E-01 -.278E+02 0.515E-01   -.630E-02 -.659E-01 -.482E-01   -.493E-05 0.371E-03 -.385E-04
   -.111E-01 -.154E+02 -.200E+01   0.158E-01 0.153E+02 0.201E+01   -.597E-02 0.763E-01 0.515E-01   0.543E-05 -.819E-03 0.137E-03
   0.198E+01 -.152E+03 -.567E+02   -.190E+01 0.151E+03 0.582E+02   -.621E-01 0.132E+01 -.141E+01   -.908E-04 -.369E-02 0.667E-04
   0.204E+01 0.156E+03 0.403E+02   -.199E+01 -.155E+03 -.418E+02   -.409E-01 -.142E+01 0.154E+01   -.617E-04 0.439E-02 -.469E-03
   0.955E+00 -.155E+03 0.454E+02   -.924E+00 0.154E+03 -.470E+02   -.332E-01 0.130E+01 0.158E+01   -.160E-03 -.484E-02 -.113E-02
   0.143E+01 0.151E+03 -.564E+02   -.140E+01 -.150E+03 0.581E+02   -.722E-02 -.137E+01 -.161E+01   -.152E-03 0.450E-02 0.654E-03
   0.228E-01 0.110E+03 0.626E+00   -.288E-01 -.110E+03 -.961E+00   0.279E-02 0.420E+00 0.213E+00   -.144E-03 0.283E-02 0.228E-03
   0.222E+00 -.974E+02 -.866E+01   -.221E+00 0.978E+02 0.905E+01   -.412E-02 -.471E+00 -.280E+00   -.674E-04 -.270E-02 0.290E-03
   -.458E+00 0.111E+03 -.310E+01   0.463E+00 -.112E+03 0.338E+01   0.223E-01 0.326E+00 -.154E+00   -.531E-04 0.303E-02 0.273E-03
   0.126E+00 -.947E+02 -.405E+01   -.962E-01 0.950E+02 0.376E+01   -.838E-02 -.265E+00 0.178E+00   -.135E-04 -.279E-02 0.246E-03
   -.937E-01 -.610E+02 -.146E+01   0.975E-01 0.608E+02 0.162E+01   -.518E-02 0.282E+00 -.165E+00   -.299E-04 -.183E-02 0.916E-04
   -.901E-01 0.713E+02 -.245E+01   0.983E-01 -.711E+02 0.229E+01   -.768E-02 -.268E+00 0.169E+00   -.580E-04 0.161E-02 0.230E-03
   -.213E+00 -.614E+02 -.461E+00   0.193E+00 0.613E+02 0.308E+00   0.846E-02 0.237E+00 0.123E+00   0.464E-05 -.179E-02 0.694E-05
   -.181E+00 0.705E+02 -.197E+01   0.152E+00 -.704E+02 0.214E+01   0.120E-01 -.273E+00 -.154E+00   0.709E-05 0.170E-02 0.147E-03
   -.112E+03 -.707E+02 0.134E+02   0.115E+03 0.706E+02 -.132E+02   -.302E+01 0.952E-01 -.412E+00   0.375E-02 -.528E-03 0.298E-02
   -.260E+02 0.517E+03 0.640E+02   0.530E+02 -.537E+03 -.710E+02   -.273E+02 0.198E+02 0.710E+01   0.917E-03 0.131E-01 0.319E-03
   -.263E+02 0.538E+03 -.439E+02   0.524E+02 -.559E+03 0.528E+02   -.254E+02 0.220E+02 -.837E+01   -.266E-02 0.147E-01 -.195E-02
   -.292E+02 0.492E+03 0.385E+02   0.543E+02 -.514E+03 -.467E+02   -.248E+02 0.220E+02 0.798E+01   -.930E-03 0.847E-02 0.551E-03
   -.256E+02 0.506E+03 -.299E+02   0.500E+02 -.529E+03 0.380E+02   -.242E+02 0.229E+02 -.790E+01   -.493E-03 0.110E-01 0.140E-02
   -.283E+02 0.533E+03 0.283E+02   0.531E+02 -.555E+03 -.359E+02   -.249E+02 0.224E+02 0.768E+01   0.583E-03 0.106E-01 -.182E-02
   -.271E+02 0.510E+03 -.677E+02   0.505E+02 -.533E+03 0.762E+02   -.233E+02 0.234E+02 -.846E+01   -.731E-03 0.795E-02 -.312E-03
   -.271E+02 0.520E+03 0.690E+02   0.505E+02 -.543E+03 -.776E+02   -.231E+02 0.235E+02 0.842E+01   -.160E-02 0.132E-01 0.433E-03
   -.292E+02 0.541E+03 -.455E+02   0.526E+02 -.564E+03 0.546E+02   -.231E+02 0.240E+02 -.887E+01   -.233E-02 0.132E-01 -.152E-02
   -.232E+02 0.498E+03 0.385E+02   0.463E+02 -.521E+03 -.466E+02   -.231E+02 0.232E+02 0.825E+01   -.771E-04 0.708E-02 -.274E-04
   -.302E+02 0.503E+03 -.245E+02   0.535E+02 -.527E+03 0.339E+02   -.230E+02 0.245E+02 -.926E+01   -.131E-02 0.113E-01 0.195E-02
   -.247E+02 0.534E+03 0.344E+02   0.481E+02 -.556E+03 -.424E+02   -.234E+02 0.231E+02 0.810E+01   0.473E-04 0.968E-02 -.158E-02
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   0.485E+02 0.924E+02 0.353E+02   -.553E+02 -.933E+02 -.412E+02   0.608E+01 0.762E+00 0.529E+01   -.270E-02 0.182E-02 -.249E-02
   0.450E+02 0.845E+02 -.372E+02   -.509E+02 -.853E+02 0.424E+02   0.564E+01 0.699E+00 -.506E+01   -.871E-03 0.110E-02 0.676E-03
   0.452E+02 0.846E+02 0.375E+02   -.510E+02 -.853E+02 -.428E+02   0.558E+01 0.537E+00 0.507E+01   -.507E-03 0.179E-02 -.212E-03
   0.441E+02 0.906E+02 -.362E+02   -.494E+02 -.914E+02 0.410E+02   0.543E+01 0.626E+00 -.489E+01   0.397E-03 0.177E-02 -.843E-03
   0.420E+02 0.824E+02 0.325E+02   -.474E+02 -.829E+02 -.377E+02   0.532E+01 0.422E+00 0.508E+01   -.579E-03 0.112E-02 -.418E-03
   0.421E+02 0.842E+02 -.324E+02   -.477E+02 -.848E+02 0.378E+02   0.537E+01 0.427E+00 -.517E+01   -.694E-03 0.189E-02 0.678E-03
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   0.414E+02 0.827E+02 -.373E+02   -.464E+02 -.833E+02 0.422E+02   0.514E+01 0.471E+00 -.496E+01   0.280E-03 0.106E-02 -.325E-03
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   0.475E+02 -.923E+02 0.376E+02   -.532E+02 0.932E+02 -.424E+02   0.572E+01 -.878E+00 0.476E+01   -.915E-04 -.158E-02 -.277E-05
   0.434E+02 -.798E+02 -.319E+02   -.490E+02 0.806E+02 0.369E+02   0.546E+01 -.624E+00 -.501E+01   -.497E-03 -.826E-03 0.688E-03
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   0.433E+02 -.846E+02 -.415E+02   -.489E+02 0.853E+02 0.467E+02   0.546E+01 -.553E+00 -.505E+01   -.516E-03 -.737E-03 0.338E-03
   0.422E+02 -.841E+02 0.285E+02   -.474E+02 0.847E+02 -.334E+02   0.527E+01 -.499E+00 0.494E+01   -.662E-04 -.876E-03 -.975E-04
   0.439E+02 -.885E+02 -.305E+02   -.493E+02 0.891E+02 0.355E+02   0.540E+01 -.517E+00 -.493E+01   -.583E-03 -.152E-02 0.375E-03
   0.416E+02 -.865E+02 0.394E+02   -.468E+02 0.871E+02 -.444E+02   0.519E+01 -.462E+00 0.498E+01   0.176E-03 -.146E-02 0.233E-03
   0.402E+02 -.724E+02 -.349E+02   -.455E+02 0.727E+02 0.402E+02   0.510E+01 -.185E+00 -.527E+01   -.503E-03 -.930E-03 0.395E-03
   0.414E+02 -.764E+02 0.367E+02   -.466E+02 0.769E+02 -.418E+02   0.513E+01 -.364E+00 0.509E+01   0.343E-03 -.726E-03 0.612E-03
   0.421E+02 -.810E+02 -.430E+02   -.474E+02 0.815E+02 0.482E+02   0.521E+01 -.333E+00 -.512E+01   -.520E-03 -.810E-03 0.246E-03
   0.415E+02 -.840E+02 0.293E+02   -.465E+02 0.845E+02 -.341E+02   0.510E+01 -.412E+00 0.493E+01   0.827E-04 -.800E-03 0.697E-04
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   -.390E+02 -.192E+02 -.606E+02   0.433E+02 0.176E+02 0.648E+02   -.386E+01 0.156E+01 -.388E+01   0.664E-03 -.537E-03 0.731E-03
   0.581E+02 -.316E+02 -.500E+02   -.632E+02 0.324E+02 0.528E+02   0.478E+01 -.951E+00 -.273E+01   -.916E-03 -.253E-03 0.755E-03
   0.147E+02 0.223E+01 0.154E+02   -.156E+02 -.692E+01 -.190E+02   0.953E+00 0.446E+01 0.342E+01   -.202E-03 -.125E-02 0.144E-03
   -.249E+01 -.394E+02 -.157E+02   0.343E+01 0.446E+02 0.196E+02   -.743E+00 -.481E+01 -.335E+01   0.225E-03 0.880E-03 0.996E-03
   -.273E+02 -.124E+02 0.704E+02   0.299E+02 0.132E+02 -.748E+02   -.260E+01 -.809E+00 0.453E+01   0.422E-03 0.187E-03 0.579E-04
   0.635E+02 -.102E+02 0.333E+02   -.684E+02 0.102E+02 -.345E+02   0.511E+01 0.198E+00 0.135E+01   -.657E-03 0.234E-03 0.373E-03
   0.652E+02 -.285E+02 0.349E+02   -.702E+02 0.292E+02 -.361E+02   0.508E+01 -.971E+00 0.130E+01   -.861E-03 -.710E-03 0.166E-03
   -.241E+02 -.195E+02 0.728E+02   0.266E+02 0.186E+02 -.774E+02   -.252E+01 0.879E+00 0.464E+01   0.358E-03 -.867E-03 -.165E-03
   0.631E+01 0.616E+01 -.995E+01   -.610E+01 -.117E+02 0.134E+02   -.769E-01 0.504E+01 -.303E+01   -.509E-04 -.147E-02 0.594E-03
   -.380E+02 -.263E+02 0.263E+01   0.397E+02 0.287E+02 -.270E+01   -.183E+01 -.244E+01 0.553E-01   0.781E-03 0.574E-03 0.726E-03
   -.343E+02 -.107E+02 0.504E+01   0.358E+02 0.806E+01 -.529E+01   -.155E+01 0.261E+01 0.230E+00   0.813E-03 -.918E-03 0.618E-03
   -.275E+02 -.951E+02 -.163E+02   0.302E+02 0.950E+02 0.771E+01   -.274E+01 0.125E-01 0.880E+01   0.263E-02 -.512E-03 0.445E-02
   -.408E+02 -.824E+02 0.254E+02   0.476E+02 0.816E+02 -.178E+02   -.626E+01 0.685E+00 -.672E+01   0.133E-02 -.583E-03 0.569E-03
   0.123E+02 -.109E+03 -.127E+03   -.128E+02 0.111E+03 0.130E+03   0.368E+00 -.282E+01 -.224E+01   0.207E-03 0.234E-02 0.293E-02
   0.305E+02 -.461E+02 -.115E+03   -.314E+02 0.437E+02 0.117E+03   0.746E+00 0.286E+01 -.227E+01   -.477E-03 -.337E-02 0.296E-02
   0.318E+02 -.105E+03 0.109E+03   -.331E+02 0.108E+03 -.111E+03   0.816E+00 -.315E+01 0.125E+01   0.426E-03 0.292E-02 0.187E-02
   0.492E+02 -.343E+02 0.121E+03   -.508E+02 0.319E+02 -.123E+03   0.124E+01 0.293E+01 0.158E+01   -.414E-03 -.475E-02 0.694E-03
 -----------------------------------------------------------------------------------------------
   0.451E+03 0.207E+01 0.899E+00   0.426E-12 0.803E-12 -.568E-12   -.450E+03 -.198E+01 -.849E+00   -.130E-01 0.551E-01 0.213E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001987     -0.003917      0.048506
      0.00000     12.39458      3.05075        -0.003404      0.016211     -0.049135
      1.93346     10.46111      5.78509        -0.004579     -0.019161     -0.051766
      1.93346     12.39458      1.68358        -0.003322      0.019412      0.048888
      0.02785     18.26769      4.41442        -0.011913      0.067893     -0.008533
      0.02685      4.58909      3.04737        -0.022390     -0.188378      0.073260
      1.96977     18.25920      5.79562        -0.127637     -0.030034     -0.092316
      1.96711      4.59627      1.66994        -0.099871     -0.108859      0.010903
     -0.01690      6.57856      4.40769         0.008428     -0.109768     -0.057236
     -0.01088     16.27372      3.06388        -0.001379      0.112012      0.027077
      1.92196      6.57199      5.79277        -0.040415      0.032874      0.103116
      1.92137     16.27960      1.66954        -0.033653     -0.008949     -0.076141
      0.00000     14.32804      4.41792        -0.011331      0.035859      0.041758
      0.00000      8.52765      3.05075        -0.020863     -0.045801     -0.030046
      1.93346     14.32804      5.78509        -0.003428      0.083416      0.001319
      1.93346      8.52765      1.68358        -0.004685     -0.101569     -0.006057
      0.00000     10.46111      9.88659        -0.005011     -0.018068      0.048199
      0.00000     12.39458      8.51942        -0.001930      0.019077     -0.048861
      1.93346     10.46111     11.25376        -0.003586     -0.018432     -0.045841
      1.93346     12.39458      7.15225        -0.003390      0.019173      0.045690
      0.02573     18.27135      9.86912        -0.018935      0.089951      0.061410
      0.01751      4.58054      8.53190        -0.011610     -0.057586     -0.043077
      1.95910     18.27012     11.26179        -0.057030      0.029505     -0.037148
      1.94989      4.58525      7.13798        -0.039362     -0.106717      0.035359
     -0.01284      6.57430      9.87572         0.004477     -0.026448     -0.072916
     -0.01061     16.28318      8.52793         0.008367     -0.018389      0.087201
      1.92128      6.57314     11.26492        -0.002304     -0.010887      0.085536
      1.92724     16.28139      7.14812        -0.008716     -0.057779     -0.122640
      0.00000     14.32804      9.88659        -0.015699      0.081699      0.007612
      0.00000      8.52765      8.51942        -0.012252     -0.073990     -0.013064
      1.93346     14.32804     11.25376        -0.009126      0.082648     -0.012833
      1.93346      8.52765      7.15225        -0.008279     -0.079044      0.002528
      0.00000     10.46111     15.35526        -0.004542     -0.020970      0.056960
      0.00000     12.39458     13.98809        -0.004815      0.022772     -0.048510
      1.93346     10.46111      0.31642        -0.004426     -0.007192     -0.053545
      1.93346     12.39458     12.62092        -0.003919      0.014420      0.056384
      0.01847     18.26391     15.34144        -0.021868      0.089630      0.024135
      0.01452      4.58314     13.99907        -0.005873     -0.175678     -0.006466
      1.95144     18.26673      0.32373        -0.030479      0.054154     -0.024501
      1.94937      4.57896     12.60794        -0.009234     -0.028564      0.052664
     -0.01130      6.57024     15.34607        -0.001240      0.004830     -0.093203
     -0.01108     16.28174     13.99311         0.000624     -0.029676      0.102582
      1.92589      6.57211      0.31987         0.005087      0.059501      0.105711
      1.92381     16.28220     12.61153         0.014513     -0.006827     -0.114908
      0.00000     14.32804     15.35526        -0.013977      0.076347      0.001656
      0.00000      8.52765     13.98809        -0.014564     -0.084994     -0.000145
      1.93346     14.32804      0.31642        -0.012864      0.068679     -0.047941
      1.93346      8.52765     12.62092        -0.013264     -0.086026      0.030181
      3.86693     10.46111      4.41792        -0.004931     -0.006248      0.045542
      3.86693     12.39458      3.05075        -0.002872      0.016892     -0.044466
      5.80039     10.46111      5.78509        -0.005024     -0.022406     -0.060233
      5.80039     12.39458      1.68358        -0.003486      0.021741      0.052711
      3.88097     18.24734      4.38365         0.021950      0.141851      0.099034
      3.88225      4.59504      3.07693         0.007826     -0.186772     -0.026389
      5.80595     18.27055      5.77996         0.079348      0.111774      0.050685
      5.80656      4.57338      1.67691         0.079172     -0.157919     -0.072137
      3.85558      6.57317      4.41404         0.001111      0.093088     -0.099819
      3.85367     16.27704      3.04867         0.014148     -0.136353      0.090041
      5.78416      6.56249      5.80115         0.058404      0.030794      0.100017
      5.78740     16.28406      1.67031         0.070746     -0.010869     -0.085570
      3.86693     14.32804      4.41792        -0.013255      0.089912     -0.011968
      3.86693      8.52765      3.05075        -0.006242     -0.083481      0.007122
      5.80039     14.32804      5.78509        -0.011331      0.098789     -0.002144
      5.80039      8.52765      1.68358        -0.014713     -0.111553     -0.006050
      3.86693     10.46111      9.88659        -0.004394     -0.020659      0.047820
      3.86693     12.39458      8.51942        -0.004617      0.018746     -0.046164
      5.80039     10.46111     11.25376        -0.002463     -0.020515     -0.048767
      5.80039     12.39458      7.15225        -0.004376      0.020773      0.053271
      3.88551     18.26740      9.86390         0.003518      0.141241      0.010636
      3.87571      4.58263      8.53842         0.027146     -0.046293     -0.062296
      5.81818     18.28323     11.25554         0.002943      0.050805      0.023716
      5.80991      4.56867      7.14690         0.020850     -0.138442     -0.032080
      3.85182      6.57351      9.87635         0.016584      0.022936     -0.076333
      3.86025     16.28377      8.52763         0.007906     -0.096800      0.114849
      5.78575      6.57058     11.26307         0.022519     -0.005213      0.095472
      5.79080     16.28885      7.13977         0.015546     -0.046686     -0.130199
      3.86693     14.32804      9.88659        -0.000212      0.083981      0.000618
      3.86693      8.52765      8.51942        -0.014841     -0.075261     -0.005479
      5.80039     14.32804     11.25376        -0.013341      0.091533     -0.009191
      5.80039      8.52765      7.15225        -0.016767     -0.107995      0.004148
      3.86693     10.46111     15.35526        -0.004041     -0.022066      0.056436
      3.86693     12.39458     13.98809        -0.003800      0.023431     -0.047901
      5.80039     10.46111      0.31642        -0.003885     -0.011362     -0.060006
      5.80039     12.39458     12.62092        -0.001798      0.018316      0.061276
      3.88279     18.26319     15.33919         0.014714      0.063794      0.051613
      3.88114      4.58393     14.00211         0.010838     -0.140191     -0.025774
      5.81795     18.27404      0.32295        -0.003068      0.093864      0.042733
      5.81295      4.57534     12.60665         0.027994     -0.077567      0.002263
      3.85948      6.56943     15.34530        -0.003875      0.059880     -0.121902
      3.85908     16.28217     13.99289        -0.004137     -0.062728      0.112805
      5.78828      6.56462      0.32806         0.026126      0.029624      0.123036
      5.78971     16.28937     12.60432         0.020624     -0.020262     -0.115648
      3.86693     14.32804     15.35526        -0.001953      0.079001     -0.003216
      3.86693      8.52765     13.98809        -0.000081     -0.087771      0.000658
      5.80039     14.32804      0.31642        -0.012350      0.088244     -0.030231
      5.80039      8.52765     12.62092        -0.017465     -0.097681      0.015353
      7.39340     24.94427      8.62158        -0.281516      0.004423     -0.223350
      0.12872      3.22069      4.07019        -0.267864      0.352922      0.039606
      2.02728      3.24488      0.63507         0.705845      0.372773      0.572666
      0.09293      3.24206      9.58074         0.234758      0.309768     -0.185381
      2.00694      3.24608      6.08980         0.255876      0.355084      0.237706
      0.07846      3.23513     15.03745        -0.083856      0.343723      0.074409
      2.00998      3.24043     11.56177         0.140366      0.319070      0.025800
      3.93131      3.25453      4.12355         0.294943      0.375591     -0.213431
      5.85232      3.22420      0.63505         0.288596      0.444529      0.221594
      3.93815      3.24687      9.58452        -0.053490      0.270407      0.162810
      5.85752      3.22135      6.10873         0.280889      0.378416      0.122439
      3.94482      3.24811     15.05556        -0.023961      0.343366      0.032661
      5.87153      3.23216     11.56238         0.067108      0.364513      0.006231
      0.11223     19.61653      3.37532        -0.068640     -0.298127      0.007961
      2.03988     19.59722      6.83377         0.107407     -0.193824      0.028163
      0.10683     19.61210      8.82414        -0.069426     -0.238547     -0.070347
      2.01976     19.61021     12.30585         0.148867     -0.282417     -0.028529
      0.07908     19.60466     14.29934        -0.050143     -0.266408     -0.176115
      2.00748     19.60724      1.36710         0.056546     -0.304922      0.015575
      3.93557     19.58596      3.34336         0.019162     -0.242862     -0.141795
      5.84224     19.61625      6.81795         0.214764     -0.324423     -0.010640
      3.94501     19.59437      8.80075         0.108386     -0.327401      0.048994
      5.87158     19.61953     12.30815         0.111021     -0.333043      0.002739
      3.94264     19.59615     14.28987        -0.095095     -0.250708     -0.235690
      5.87429     19.61930      1.36158         0.028109     -0.335815      0.102823
      7.07508      3.09503      4.67064         0.206720      0.008255     -0.034697
      1.28363      3.18057      0.00689        -0.684143     -0.160746     -0.607136
      7.08066      3.18040     10.23010        -0.228554     -0.106929      0.212027
      1.26361      3.20524      5.43425        -0.216968     -0.131114     -0.228822
      7.05914      3.18072     15.69418         0.091978     -0.089704     -0.052853
      1.27838      3.21421     10.88329        -0.119850     -0.140713     -0.063400
      3.20507      3.22872      4.80225        -0.232227     -0.153706      0.164795
      5.13439      3.21302     -0.05211        -0.245653     -0.147039     -0.159191
      3.20478      3.21291     10.27106         0.062120     -0.119665     -0.109781
      5.15578      3.22674      5.40580        -0.288843     -0.160480     -0.112182
      3.20685      3.21767     15.73409         0.020386     -0.126435     -0.067127
      5.14124      3.21341     10.87991        -0.062903     -0.140682     -0.005939
      7.07252     19.70417      2.75399         0.041152      0.061949     -0.071150
      1.29692     19.65039      7.49607        -0.108271      0.116364      0.078267
      7.07649     19.69191      8.18849         0.050235      0.059139     -0.027338
      1.27962     19.65343     12.97070        -0.128002      0.113369      0.100347
      7.07084     19.64208     13.62567         0.080037      0.118525      0.081227
      1.25959     19.64684      2.02958        -0.004571      0.115544      0.037915
      3.20128     19.61823      2.66013         0.015752      0.137820      0.058429
      5.13750     19.61004      7.52495        -0.155220      0.156146      0.035869
      3.22361     19.61282      8.10595        -0.087468      0.144123      0.022287
      5.14832     19.63357     12.99854        -0.095115      0.136777     -0.002595
      3.20824     19.62226     13.60118         0.114288      0.133735      0.159196
      5.15159     19.63247      2.05452        -0.051018      0.131811     -0.074627
      6.46317     27.02599     10.43454         0.076015      0.368539     -0.271743
      5.52983     26.03527     11.55980        -0.130074      0.136465      0.029644
      7.26442     26.24598     11.80725         0.281717     -0.003650      0.198734
      7.06273     23.43536     11.70132         0.461481     -0.111572      0.367793
      5.38577     23.92017     11.49412        -0.284624     -0.085023      0.114896
      6.14958     22.88088     10.29141         0.050673     -0.237541     -0.190415
      6.20027     27.16186      7.15844         0.200050      0.457165      0.482001
      6.60296     26.46517      5.57490        -0.023289      0.012702      0.132207
      4.97536     26.25151      6.24953         0.174061      0.197995      0.130271
      4.83384     24.11669      6.18412         0.075150     -0.213383      0.086318
      6.41788     23.73132      5.49064         0.036829     -0.034995      0.017979
      5.92061     22.99504      7.02609         0.137443     -0.465518      0.412852
      0.53441     26.15418      8.59486        -0.053618      0.027131     -0.016759
      0.39379     23.64774      8.50654        -0.072801     -0.018824     -0.019131
      6.69492     24.93214     10.21490        -0.046818     -0.100306      0.211345
      6.42817     25.05355      7.15518         0.455233     -0.126164      0.915332
      6.49479     26.12251     11.03552        -0.177767     -0.364153     -0.184808
      6.32200     23.72602     10.95883        -0.155132      0.389694     -0.629908
      6.05363     26.29797      6.53013        -0.416968     -0.361508     -0.920531
      5.89322     23.90939      6.45196        -0.313110      0.486224     -0.656192
 -----------------------------------------------------------------------------------
    total drift:                                0.085819      0.136896      0.071238


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.2647832265 eV

  energy  without entropy=     -902.3458642563  energy(sigma->0) =     -902.29181024
 
 d Force = 0.1070451E+00[ 0.523E-02, 0.209E+00]  d Energy = 0.1073010E+00-0.256E-03
 d Force =-0.5183941E+02[-0.537E+02,-0.500E+02]  d Ewald  =-0.5183237E+02-0.703E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2098401E+00  (-0.1149838E+02)
 number of electron     596.0000217 magnetization 
 augmentation part       -4.8141361 magnetization 

  free energy =  -0.902054934811E+03  energy without entropy=  -0.902146036603E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3822751E+00  (-0.4218935E+00)
 number of electron     596.0000218 magnetization 
 augmentation part       -4.7957335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  0.7701

  free energy =  -0.902437209933E+03  energy without entropy=  -0.902510564591E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.1128102E-01  (-0.6843376E-02)
 number of electron     596.0000218 magnetization 
 augmentation part       -4.7652382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9428
  0.9428  0.9428

  free energy =  -0.902425928913E+03  energy without entropy=  -0.902523704082E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.4760998E-02  (-0.3004323E-02)
 number of electron     596.0000218 magnetization 
 augmentation part       -4.8139179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0264
  1.7120  1.1148  0.2523

  free energy =  -0.902430689911E+03  energy without entropy=  -0.902464739915E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1486907E-01  (-0.5014190E-02)
 number of electron     596.0000218 magnetization 
 augmentation part       -4.8045710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9706
  1.9504  1.0211  0.6796  0.2314

  free energy =  -0.902415820845E+03  energy without entropy=  -0.902511762270E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1086819E-02  (-0.1219212E-02)
 number of electron     596.0000218 magnetization 
 augmentation part       -4.8018053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9906
  2.1841  0.8951  0.8182  0.8182  0.2375

  free energy =  -0.902416907664E+03  energy without entropy=  -0.902508467569E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.6120625E-03  (-0.2897809E-03)
 number of electron     596.0000218 magnetization 
 augmentation part       -4.7953824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0382
  2.3199  0.9792  0.9792  0.8572  0.8572  0.2368

  free energy =  -0.902416295601E+03  energy without entropy=  -0.902503563357E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1012305E-03  (-0.4359509E-04)
 number of electron     596.0000218 magnetization 
 augmentation part       -4.7965855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0654
  2.4013  1.1873  1.1873  0.8258  0.8258  0.7933  0.2368

  free energy =  -0.902416194371E+03  energy without entropy=  -0.902500280110E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.5848393E-05  (-0.2110487E-04)
 number of electron     596.0000218 magnetization 
 augmentation part       -4.7949794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0902
  2.4676  0.2368  1.2065  1.2065  0.9253  0.9253  0.8766  0.8766

  free energy =  -0.902416188522E+03  energy without entropy=  -0.902499052162E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(  10)  ---------------------------------------



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1272002E-04  (-0.6485011E-05)
 number of electron     596.0000218 magnetization 
 augmentation part       -4.7938886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1354
  2.4895  1.6649  1.1706  1.1706  0.2368  1.1140  0.8032  0.7844  0.7844

  free energy =  -0.902416201242E+03  energy without entropy=  -0.902499128873E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(  11)  ---------------------------------------



 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.1777540E-04  (-0.1726918E-05)
 number of electron     596.0000218 magnetization 
 augmentation part       -4.7938463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1496
  2.5423  1.6927  0.2368  1.1450  1.1450  0.8326  0.8326  1.1929  0.9383  0.9383

  free energy =  -0.902416219018E+03  energy without entropy=  -0.902499294784E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(  12)  ---------------------------------------



 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.2028787E-04  (-0.1067389E-05)
 number of electron     596.0000218 magnetization 
 augmentation part       -4.7938496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1865
  2.5022  1.7269  1.4638  1.4638  0.2368  1.0808  1.0808  0.8160  0.8160  1.0334
  0.8310

  free energy =  -0.902416239306E+03  energy without entropy=  -0.902499655709E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(  13)  ---------------------------------------



 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1955136E-04  (-0.9484056E-06)
 number of electron     596.0000218 magnetization 
 augmentation part       -4.7941401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2213
  2.6510  2.0790  1.6755  1.6755  0.2368  0.9908  0.9908  0.8356  0.8356  0.9291
  0.8778  0.8778

  free energy =  -0.902416258857E+03  energy without entropy=  -0.902499515215E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(  14)  ---------------------------------------



 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1522963E-04  (-0.3409893E-06)
 number of electron     596.0000218 magnetization 
 augmentation part       -4.7942226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2405
  2.5928  2.1074  1.7573  1.7573  0.2368  1.0594  1.0594  1.0571  1.0571  0.8230
  0.8230  0.9367  0.8594

  free energy =  -0.902416274087E+03  energy without entropy=  -0.902499404553E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(  15)  ---------------------------------------



 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1551659E-04  (-0.3304539E-06)
 number of electron     596.0000218 magnetization 
 augmentation part       -4.7941014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3313
  3.6854  2.5091  1.4805  1.4805  1.4519  1.4519  0.2368  1.0465  1.0465  0.8251
  0.8251  0.8908  0.8908  0.8175

  free energy =  -0.902416289603E+03  energy without entropy=  -0.902499528430E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(  16)  ---------------------------------------



 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1211336E-04  (-0.2349408E-06)
 number of electron     596.0000218 magnetization 
 augmentation part       -4.7940389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3379
  4.0324  2.4712  1.9648  0.2368  1.2675  1.2675  1.1725  1.1725  0.8236  0.8236
  1.0700  1.0700  1.0241  0.8364  0.8364

  free energy =  -0.902416301716E+03  energy without entropy=  -0.902499564025E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(  17)  ---------------------------------------



 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.5127862E-05  (-0.8132046E-07)
 number of electron     596.0000218 magnetization 
 augmentation part       -4.7940389 magnetization 

  free energy =  -0.902416306844E+03  energy without entropy=  -0.902499559787E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6802       2 -87.6798       3 -87.6763       4 -87.6793       5 -88.0493
       6 -88.0619       7 -88.0378       8 -88.0291       9 -87.6713      10 -87.6636
      11 -87.6591      12 -87.6581      13 -87.6907      14 -87.6957      15 -87.6919
      16 -87.6973      17 -87.6775      18 -87.6792      19 -87.6774      20 -87.6772
      21 -88.0622      22 -88.0345      23 -88.0540      24 -88.0297      25 -87.6571
      26 -87.6732      27 -87.6584      28 -87.6624      29 -87.6947      30 -87.6868
      31 -87.6922      32 -87.6865      33 -87.6778      34 -87.6763      35 -87.6792
      36 -87.6780      37 -88.0300      38 -88.0383      39 -88.0380      40 -88.0394
      41 -87.6678      42 -87.6643      43 -87.6607      44 -87.6679      45 -87.6895
      46 -87.6909      47 -87.6882      48 -87.6887      49 -87.6762      50 -87.6759
      51 -87.6797      52 -87.6789      53 -88.0193      54 -88.0252      55 -88.0249
      56 -88.0431      57 -87.6535      58 -87.6490      59 -87.6624      60 -87.6593
      61 -87.6901      62 -87.6919      63 -87.6920      64 -87.6937      65 -87.6756
      66 -87.6772      67 -87.6774      68 -87.6802      69 -88.0476      70 -88.0218
      71 -88.0597      72 -88.0167      73 -87.6528      74 -87.6626      75 -87.6585
      76 -87.6664      77 -87.6894      78 -87.6843      79 -87.6907      80 -87.6886
      81 -87.6771      82 -87.6761      83 -87.6791      84 -87.6787      85 -88.0311
      86 -88.0385      87 -88.0274      88 -88.0371      89 -87.6603      90 -87.6613
      91 -87.6682      92 -87.6718      93 -87.6882      94 -87.6872      95 -87.6873
      96 -87.6876      97 -86.3249      98 -74.9013      99 -74.8881     100 -74.8457
     101 -74.8390     102 -74.8208     103 -74.8187     104 -74.8185     105 -74.7759
     106 -74.8026     107 -74.7089     108 -74.8228     109 -74.7957     110 -74.8631
     111 -74.8700     112 -74.8684     113 -74.8435     114 -74.8017     115 -74.8259
     116 -74.8014     117 -74.7362     118 -74.8186     119 -74.8069     120 -74.8058
     121 -74.7501     122 -38.4113     123 -38.1850     124 -38.1704     125 -38.1497
     126 -38.1886     127 -38.1285     128 -38.0783     129 -38.0829     130 -38.1027
     131 -38.0576     132 -38.1234     133 -38.1151     134 -38.2750     135 -38.2166
     136 -38.2786     137 -38.1802     138 -38.1525     139 -38.1532     140 -38.0961
     141 -38.0445     142 -38.0714     143 -38.1129     144 -38.1135     145 -38.0994
     146 -34.9982     147 -34.8477     148 -34.6917     149 -34.6528     150 -34.8241
     151 -35.0128     152 -34.9556     153 -34.8204     154 -34.8152     155 -34.8076
     156 -34.7834     157 -34.9638     158 -33.4382     159 -33.4246     160 -66.0113
     161 -66.0639     162 -52.0718     163 -52.0636     164 -52.1193     165 -52.1075
 
 
 
 E-fermi :   2.2458     XC(G=0):  -6.8254     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4660      2.00000
      2     -19.4560      2.00000
      3     -19.4361      2.00000
      4     -19.4289      2.00000
      5     -19.4240      2.00000
      6     -19.4210      2.00000
      7     -19.0239      2.00000
      8     -19.0016      2.00000
      9     -18.9937      2.00000
     10     -18.9831      2.00000
     11     -18.9804      2.00000
     12     -18.9800      2.00000
     13     -18.9699      2.00000
     14     -18.9651      2.00000
     15     -18.9602      2.00000
     16     -18.9596      2.00000
     17     -18.9428      2.00000
     18     -18.9227      2.00000
     19     -18.5716      2.00000
     20     -18.5628      2.00000
     21     -18.5620      2.00000
     22     -18.5577      2.00000
     23     -18.5239      2.00000
     24     -18.5195      2.00000
     25     -15.4342      2.00000
     26     -15.2228      2.00000
     27     -10.4659      2.00000
     28     -10.4077      2.00000
     29     -10.2518      2.00000
     30      -9.8907      2.00000
     31      -9.7832      2.00000
     32      -9.7813      2.00000
     33      -9.4441      2.00000
     34      -9.4403      2.00000
     35      -9.4229      2.00000
     36      -9.0222      2.00000
     37      -9.0161      2.00000
     38      -8.9036      2.00000
     39      -8.8639      2.00000
     40      -8.5997      2.00000
     41      -8.5882      2.00000
     42      -8.4150      2.00000
     43      -8.4126      2.00000
     44      -8.3306      2.00000
     45      -8.2678      2.00000
     46      -8.2643      2.00000
     47      -8.2619      2.00000
     48      -8.2589      2.00000
     49      -8.2035      2.00000
     50      -8.1202      2.00000
     51      -8.1198      2.00000
     52      -8.1116      2.00000
     53      -8.1063      2.00000
     54      -8.1023      2.00000
     55      -8.1009      2.00000
     56      -8.0312      2.00000
     57      -8.0275      2.00000
     58      -8.0078      2.00000
     59      -7.9911      2.00000
     60      -7.9730      2.00000
     61      -7.9642      2.00000
     62      -7.9542      2.00000
     63      -7.9495      2.00000
     64      -7.7831      2.00000
     65      -7.7776      2.00000
     66      -7.7711      2.00000
     67      -7.7654      2.00000
     68      -7.7446      2.00000
     69      -7.7259      2.00000
     70      -7.6854      2.00000
     71      -7.4007      2.00000
     72      -7.3897      2.00000
     73      -7.3806      2.00000
     74      -7.3768      2.00000
     75      -7.3758      2.00000
     76      -7.3741      2.00000
     77      -7.1248      2.00000
     78      -7.1135      2.00000
     79      -7.0999      2.00000
     80      -7.0928      2.00000
     81      -6.9993      2.00000
     82      -6.9117      2.00000
     83      -6.8979      2.00000
     84      -6.8668      2.00000
     85      -6.8534      2.00000
     86      -6.7760      2.00000
     87      -6.7745      2.00000
     88      -6.7741      2.00000
     89      -6.7722      2.00000
     90      -6.4764      2.00000
     91      -6.2000      2.00000
     92      -6.1884      2.00000
     93      -6.1413      2.00000
     94      -6.1208      2.00000
     95      -6.1120      2.00000
     96      -6.0783      2.00000
     97      -6.0697      2.00000
     98      -6.0682      2.00000
     99      -6.0659      2.00000
    100      -6.0440      2.00000
    101      -6.0352      2.00000
    102      -6.0248      2.00000
    103      -5.6726      2.00000
    104      -5.4911      2.00000
    105      -5.4725      2.00000
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    303       2.9910     -0.00000
    304       2.9989     -0.00000
    305       3.2586     -0.00000
    306       3.2633     -0.00000
    307       3.3141     -0.00000
    308       3.3160     -0.00000
    309       3.3186     -0.00000
    310       3.3198     -0.00000
    311       3.3953     -0.00000
    312       3.3961     -0.00000
    313       3.3972     -0.00000
    314       3.3980     -0.00000
    315       3.5928     -0.00000
    316       3.5959     -0.00000
    317       3.6176     -0.00000
    318       3.6189     -0.00000
    319       3.6196     -0.00000
    320       3.6233     -0.00000
    321       3.6239     -0.00000
    322       3.6287     -0.00000
    323       3.6296     -0.00000
    324       3.6313     -0.00000
    325       3.7568     -0.00000
    326       3.7661     -0.00000
    327       3.7672     -0.00000
    328       3.7690     -0.00000
    329       4.0424     -0.00000
    330       4.0460     -0.00000
    331       4.0470     -0.00000
    332       4.0492     -0.00000
    333       4.0886     -0.00000
    334       4.0966     -0.00000
    335       4.1842     -0.00000
    336       4.1852     -0.00000
    337       4.2066     -0.00000
    338       4.2070     -0.00000
    339       4.3645     -0.00000
    340       4.3704     -0.00000
    341       4.3729     -0.00000
    342       4.3744     -0.00000
    343       4.4561     -0.00000
    344       4.4570     -0.00000
    345       4.4575     -0.00000
    346       4.4585     -0.00000
    347       4.4606     -0.00000
    348       4.4682     -0.00000
    349       4.5105     -0.00000
    350       4.5123     -0.00000
    351       4.5191     -0.00000
    352       4.5226     -0.00000
    353       4.5244     -0.00000
    354       4.5259     -0.00000
    355       4.7804     -0.00000
    356       4.7852     -0.00000
    357       4.7902     -0.00000
    358       4.7917     -0.00000
    359       4.9386     -0.00000
    360       4.9441     -0.00000
    361       4.9530     -0.00000
    362       4.9570     -0.00000
    363       4.9593     -0.00000
    364       4.9621     -0.00000
    365       4.9631     -0.00000
    366       4.9648     -0.00000
    367       5.0680     -0.00000
    368       5.0692     -0.00000
    369       5.0726     -0.00000
    370       5.0733     -0.00000
    371       5.0772     -0.00000
    372       5.0813     -0.00000
    373       5.2591     -0.00000
    374       5.2626     -0.00000
    375       5.3435     -0.00000
    376       5.3478     -0.00000
    377       5.3482     -0.00000
    378       5.3531     -0.00000
    379       5.3859     -0.00000
    380       5.3915     -0.00000
    381       5.3943     -0.00000
    382       5.3978     -0.00000
    383       5.6346     -0.00000
    384       5.6371     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.935  26.421  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.421  36.871  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.935   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.935  -0.000
 -0.000  -0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.934
 -0.000  -0.000   7.935   0.000  -0.000  14.804   0.000  -0.000
 -0.000  -0.000   0.000   7.935  -0.000   0.000  14.804  -0.000
 -0.000  -0.000  -0.000  -0.000   7.934  -0.000  -0.000  14.803
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.003  -0.000  -0.001   0.001  -0.000
 -2.059   0.881   0.002  -0.001   0.000   0.000  -0.000  -0.000
  0.001   0.002   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22639.76377-32736.13868 23092.54776    58.20892   -62.07376    97.66445
  Hartree 29536.08634-23635.08241 28886.39853    36.12052   -50.76869    68.34983
  E(xc)   -2171.81208 -2174.54130 -2168.40312     0.08736    -0.08959     0.09244
  Local  -59609.13119 48871.50280-59309.87102   -91.04967   109.30833  -163.78810
  n-local  2964.40216  2969.24631  2977.55629     0.66190     0.81632     0.94243
  augment  -398.43202  -386.09808  -398.20758    -0.13899     0.12232    -0.10298
  Kinetic  6766.88750  6792.98437  6600.65992    -3.84424     3.29373    -3.80272
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -9.8845164    -35.7759802    -56.9682051      0.0458002      0.6086497     -0.6446418
  in kB       -4.3844391    -15.8690220    -25.2691804      0.0203154      0.2699765     -0.2859414
  external PRESSURE =     -15.1742138 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.451E-01 0.277E+02 0.164E+01   -.389E-01 -.276E+02 -.162E+01   -.729E-02 -.618E-01 0.387E-01   -.299E-05 0.874E-04 -.312E-05
   0.300E-01 -.160E+02 0.170E+01   -.298E-01 0.160E+02 -.171E+01   -.248E-02 0.678E-01 -.444E-01   -.277E-05 -.129E-03 -.170E-04
   0.454E-01 0.275E+02 0.150E+01   -.405E-01 -.275E+02 -.149E+01   -.799E-02 -.579E-01 -.597E-01   -.302E-05 0.803E-04 -.442E-04
   0.429E-01 -.164E+02 0.926E+00   -.379E-01 0.163E+02 -.919E+00   -.711E-02 0.741E-01 0.426E-01   -.135E-05 -.114E-03 0.303E-04
   0.269E+01 -.144E+03 -.330E+02   -.269E+01 0.142E+03 0.348E+02   -.135E-01 0.143E+01 -.169E+01   -.104E-04 -.351E-03 -.369E-04
   0.473E+01 0.157E+03 0.533E+02   -.467E+01 -.156E+03 -.552E+02   -.940E-01 -.155E+01 0.190E+01   -.101E-03 0.622E-03 -.311E-03
   0.338E+01 -.136E+03 0.629E+02   -.340E+01 0.135E+03 -.644E+02   -.812E-01 0.141E+01 0.143E+01   -.684E-05 -.299E-03 0.473E-04
   0.334E+01 0.159E+03 -.446E+02   -.336E+01 -.157E+03 0.461E+02   -.223E-01 -.123E+01 -.134E+01   0.449E-04 0.109E-04 -.226E-03
   0.102E+01 0.108E+03 0.650E+01   -.978E+00 -.108E+03 -.679E+01   -.396E-01 0.123E+00 0.318E+00   -.233E-04 0.457E-03 -.186E-04
   0.689E+00 -.995E+02 0.353E+01   -.650E+00 0.997E+02 -.317E+01   -.419E-01 -.162E+00 -.407E+00   -.971E-05 -.448E-03 -.484E-04
   0.121E+01 0.105E+03 0.103E+01   -.116E+01 -.105E+03 -.692E+00   -.988E-01 0.346E+00 -.325E+00   -.369E-05 0.466E-03 0.110E-04
   0.112E+01 -.101E+03 0.577E+01   -.105E+01 0.101E+03 -.613E+01   -.974E-01 -.285E+00 0.354E+00   -.232E-05 -.443E-03 -.422E-04
   0.228E-02 -.584E+02 0.362E+01   -.205E-01 0.582E+02 -.350E+01   0.848E-02 0.154E+00 -.803E-01   -.329E-05 -.341E-03 -.141E-04
   0.429E-03 0.713E+02 0.164E+01   -.296E-01 -.712E+02 -.179E+01   0.109E-01 -.200E+00 0.113E+00   -.118E-04 0.304E-03 -.649E-05
   0.129E+00 -.568E+02 0.277E+01   -.130E+00 0.567E+02 -.291E+01   -.116E-02 0.222E+00 0.126E+00   -.130E-05 -.337E-03 -.311E-04
   0.134E+00 0.718E+02 0.148E+01   -.130E+00 -.716E+02 -.132E+01   -.740E-02 -.264E+00 -.154E+00   -.738E-05 0.308E-03 0.140E-04
   0.190E-01 0.274E+02 -.781E+00   -.194E-01 -.274E+02 0.782E+00   -.298E-02 -.573E-01 0.479E-01   -.718E-06 0.358E-04 -.324E-05
   0.241E-01 -.144E+02 0.117E+00   -.187E-01 0.143E+02 -.119E+00   -.646E-02 0.719E-01 -.470E-01   -.140E-05 -.115E-03 -.479E-04
   0.278E-01 0.275E+02 -.141E+01   -.230E-01 -.274E+02 0.140E+01   -.729E-02 -.700E-01 -.422E-01   -.299E-06 0.263E-04 -.132E-04
   0.443E-01 -.145E+02 0.105E+01   -.415E-01 0.144E+02 -.105E+01   -.518E-02 0.672E-01 0.513E-01   -.155E-05 -.125E-03 -.287E-04
   0.145E+01 -.128E+03 -.550E+02   -.139E+01 0.127E+03 0.567E+02   -.569E-01 0.151E+01 -.156E+01   -.407E-04 -.628E-03 0.384E-04
   0.296E+01 0.144E+03 0.505E+02   -.294E+01 -.143E+03 -.521E+02   -.149E-01 -.134E+01 0.152E+01   0.186E-05 0.465E-03 0.969E-04
   0.152E+01 -.135E+03 0.374E+02   -.154E+01 0.134E+03 -.389E+02   -.125E-01 0.139E+01 0.149E+01   -.215E-04 -.596E-03 0.113E-03
   0.253E+01 0.146E+03 -.447E+02   -.255E+01 -.145E+03 0.463E+02   -.184E-02 -.130E+01 -.140E+01   0.148E-04 0.390E-03 -.589E-04
   0.482E+00 0.103E+03 0.771E+00   -.462E+00 -.103E+03 -.110E+01   -.161E-01 0.288E+00 0.338E+00   -.291E-05 0.404E-03 0.644E-04
   0.369E+00 -.880E+02 -.214E+01   -.332E+00 0.884E+02 0.248E+01   -.364E-01 -.332E+00 -.327E+00   -.134E-04 -.418E-03 0.380E-04
   0.589E+00 0.104E+03 -.664E+01   -.539E+00 -.105E+03 0.695E+01   -.581E-01 0.274E+00 -.311E+00   0.248E-05 0.387E-03 0.245E-04
   0.114E+01 -.887E+02 0.623E+01   -.108E+01 0.891E+02 -.663E+01   -.704E-01 -.416E+00 0.383E+00   -.721E-05 -.445E-03 0.272E-04
   -.443E-01 -.557E+02 -.117E+01   0.293E-01 0.555E+02 0.134E+01   0.330E-02 0.263E+00 -.163E+00   -.357E-05 -.245E-03 0.239E-04
   0.358E-02 0.688E+02 -.938E-01   -.194E-01 -.687E+02 -.580E-01   0.445E-02 -.208E+00 0.136E+00   -.269E-05 0.241E-03 -.349E-05
   0.161E-01 -.566E+02 -.320E+01   -.248E-01 0.565E+02 0.306E+01   0.958E-03 0.213E+00 0.124E+00   -.246E-05 -.231E-03 0.130E-04
   0.873E-01 0.691E+02 0.163E+01   -.909E-01 -.689E+02 -.148E+01   -.366E-02 -.223E+00 -.143E+00   0.412E-06 0.276E-03 0.117E-04
   0.202E-01 0.278E+02 -.926E+00   -.198E-01 -.278E+02 0.922E+00   -.410E-02 -.663E-01 0.632E-01   -.391E-05 0.603E-04 0.487E-04
   0.184E-01 -.159E+02 -.175E+01   -.179E-01 0.159E+02 0.176E+01   -.371E-02 0.574E-01 -.569E-01   -.965E-06 -.775E-04 0.232E-04
   0.408E-01 0.278E+02 -.395E-01   -.387E-01 -.278E+02 0.331E-01   -.589E-02 -.623E-01 -.479E-01   -.677E-06 0.846E-04 0.194E-04
   0.209E-01 -.154E+02 -.201E+01   -.189E-01 0.153E+02 0.202E+01   -.480E-02 0.725E-01 0.511E-01   0.119E-06 -.840E-04 0.351E-04
   0.184E+01 -.154E+03 -.582E+02   -.184E+01 0.153E+03 0.597E+02   -.134E-01 0.143E+01 -.147E+01   -.246E-04 -.744E-03 0.972E-04
   0.182E+01 0.157E+03 0.406E+02   -.181E+01 -.156E+03 -.422E+02   -.778E-02 -.137E+01 0.148E+01   -.377E-04 0.963E-03 -.242E-03
   0.222E+01 -.157E+03 0.486E+02   -.224E+01 0.156E+03 -.502E+02   0.168E-01 0.138E+01 0.151E+01   0.692E-06 -.503E-03 0.486E-04
   0.224E+01 0.154E+03 -.592E+02   -.224E+01 -.152E+03 0.608E+02   0.158E-01 -.137E+01 -.146E+01   0.121E-04 0.664E-03 -.467E-04
   0.376E+00 0.110E+03 0.310E+00   -.350E+00 -.111E+03 -.645E+00   -.164E-01 0.322E+00 0.317E+00   -.246E-04 0.418E-03 -.473E-04
   0.317E+00 -.974E+02 -.880E+01   -.286E+00 0.977E+02 0.918E+01   -.243E-01 -.382E+00 -.359E+00   -.117E-04 -.411E-03 -.204E-05
   0.106E+01 0.110E+03 -.234E+01   -.100E+01 -.110E+03 0.270E+01   -.762E-01 0.438E+00 -.348E+00   -.191E-05 0.408E-03 -.603E-04
   0.507E+00 -.944E+02 -.418E+01   -.460E+00 0.947E+02 0.386E+01   -.415E-01 -.272E+00 0.287E+00   -.473E-05 -.406E-03 0.316E-04
   -.506E-02 -.609E+02 -.157E+01   -.816E-02 0.608E+02 0.173E+01   0.552E-03 0.241E+00 -.145E+00   -.507E-05 -.247E-03 0.222E-04
   -.203E-01 0.714E+02 -.251E+01   0.107E-01 -.712E+02 0.234E+01   -.264E-02 -.259E+00 0.166E+00   -.445E-05 0.192E-03 -.132E-04
   0.402E-01 -.611E+02 -.333E+00   -.553E-01 0.610E+02 0.210E+00   0.316E-02 0.165E+00 0.723E-01   -.591E-06 -.282E-03 -.149E-04
   0.911E-02 0.703E+02 -.208E+01   -.220E-01 -.701E+02 0.222E+01   0.922E-03 -.203E+00 -.104E+00   0.250E-07 0.184E-03 0.785E-05
   -.436E-01 0.276E+02 0.162E+01   0.435E-01 -.276E+02 -.163E+01   -.370E-02 -.547E-01 0.505E-01   0.264E-05 0.912E-04 -.172E-06
   -.290E-01 -.160E+02 0.171E+01   0.331E-01 0.159E+02 -.170E+01   -.612E-02 0.580E-01 -.559E-01   0.273E-05 -.126E-03 -.189E-04
   -.471E-01 0.276E+02 0.149E+01   0.443E-01 -.276E+02 -.150E+01   -.155E-02 -.674E-01 -.546E-01   0.326E-05 0.779E-04 -.455E-04
   -.431E-01 -.164E+02 0.919E+00   0.415E-01 0.164E+02 -.916E+00   -.128E-02 0.682E-01 0.490E-01   0.135E-05 -.114E-03 0.296E-04
   0.232E+01 -.143E+03 -.349E+02   -.224E+01 0.142E+03 0.363E+02   -.237E-01 0.156E+01 -.130E+01   0.411E-05 -.385E-03 -.372E-04
   0.112E+01 0.157E+03 0.573E+02   -.109E+01 -.156E+03 -.587E+02   -.913E-02 -.140E+01 0.128E+01   0.468E-04 0.289E-03 -.107E-03
   0.231E+00 -.134E+03 0.640E+02   -.220E+00 0.133E+03 -.653E+02   0.630E-01 0.127E+01 0.134E+01   0.244E-04 -.405E-03 -.132E-04
   0.599E+00 0.162E+03 -.456E+02   -.624E+00 -.160E+03 0.471E+02   0.118E+00 -.134E+01 -.144E+01   0.703E-05 0.316E-03 0.117E-04
   -.182E+00 0.106E+03 0.668E+01   0.207E+00 -.106E+03 -.702E+01   -.181E-01 0.484E+00 0.338E+00   0.203E-04 0.451E-03 0.154E-05
   0.731E-01 -.972E+02 0.370E+01   -.441E-01 0.977E+02 -.331E+01   -.123E-01 -.556E+00 -.393E+00   0.925E-05 -.452E-03 -.477E-04
   -.698E+00 0.106E+03 0.826E+00   0.694E+00 -.106E+03 -.529E+00   0.588E-01 0.325E+00 -.274E+00   0.747E-05 0.442E-03 0.236E-05
   -.593E+00 -.102E+03 0.581E+01   0.580E+00 0.102E+03 -.615E+01   0.686E-01 -.310E+00 0.332E+00   0.363E-05 -.441E-03 -.456E-04
   -.154E+00 -.583E+02 0.370E+01   0.140E+00 0.582E+02 -.357E+01   0.263E-02 0.237E+00 -.131E+00   0.312E-05 -.340E-03 -.141E-04
   -.186E+00 0.711E+02 0.160E+01   0.181E+00 -.710E+02 -.175E+01   -.436E-03 -.236E+00 0.144E+00   0.114E-04 0.315E-03 -.115E-04
   -.195E+00 -.569E+02 0.268E+01   0.190E+00 0.567E+02 -.283E+01   -.406E-02 0.229E+00 0.139E+00   0.130E-05 -.330E-03 -.301E-04
   -.219E+00 0.719E+02 0.153E+01   0.207E+00 -.718E+02 -.136E+01   -.135E-02 -.258E+00 -.166E+00   0.781E-05 0.284E-03 0.462E-05
   -.215E-01 0.274E+02 -.795E+00   0.239E-01 -.274E+02 0.788E+00   -.625E-02 -.566E-01 0.550E-01   0.377E-06 0.331E-04 -.328E-05
   -.214E-01 -.143E+02 0.114E+00   0.212E-01 0.142E+02 -.106E+00   -.310E-02 0.626E-01 -.525E-01   0.115E-05 -.115E-03 -.480E-04
   -.247E-01 0.275E+02 -.140E+01   0.264E-01 -.275E+02 0.140E+01   -.375E-02 -.626E-01 -.477E-01   0.450E-06 0.263E-04 -.169E-04
   -.426E-01 -.145E+02 0.106E+01   0.432E-01 0.145E+02 -.106E+01   -.390E-02 0.690E-01 0.474E-01   0.169E-05 -.124E-03 -.274E-04
   0.401E+01 -.131E+03 -.578E+02   -.394E+01 0.129E+03 0.593E+02   -.459E-01 0.150E+01 -.137E+01   0.356E-04 -.644E-03 0.124E-04
   0.248E+01 0.145E+03 0.504E+02   -.236E+01 -.143E+03 -.519E+02   -.716E-01 -.142E+01 0.146E+01   -.443E-05 0.691E-03 -.464E-04
   0.243E+01 -.133E+03 0.373E+02   -.245E+01 0.132E+03 -.388E+02   0.312E-01 0.141E+01 0.151E+01   0.431E-04 -.604E-03 0.710E-04
   0.778E+00 0.146E+03 -.437E+02   -.790E+00 -.145E+03 0.451E+02   0.491E-01 -.123E+01 -.140E+01   0.135E-04 0.391E-03 -.884E-04
   0.112E+00 0.103E+03 0.738E+00   -.903E-01 -.103E+03 -.107E+01   0.114E-03 0.351E+00 0.350E+00   0.325E-05 0.408E-03 0.515E-04
   0.256E+00 -.869E+02 -.265E+01   -.249E+00 0.873E+02 0.300E+01   0.552E-02 -.416E+00 -.328E+00   0.129E-04 -.434E-03 0.325E-04
   0.669E-01 0.105E+03 -.660E+01   -.386E-01 -.105E+03 0.690E+01   -.790E-02 0.298E+00 -.284E+00   -.104E-05 0.388E-03 0.271E-04
   -.578E+00 -.889E+02 0.663E+01   0.583E+00 0.892E+02 -.700E+01   0.178E-01 -.346E+00 0.341E+00   0.910E-05 -.434E-03 0.302E-04
   -.366E-01 -.555E+02 -.133E+01   0.397E-01 0.553E+02 0.147E+01   -.426E-02 0.218E+00 -.135E+00   0.332E-05 -.250E-03 0.245E-04
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 -----------------------------------------------------------------------------------------------
   0.444E+03 -.906E-01 -.283E+01   -.782E-13 -.289E-11 -.242E-12   -.444E+03 0.210E+00 0.291E+01   -.181E-03 -.304E-02 -.741E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001544     -0.005418      0.050558
      0.00000     12.39458      3.05075        -0.002655      0.017921     -0.051287
      1.93346     10.46111      5.78509        -0.003488     -0.019492     -0.051932
      1.93346     12.39458      1.68358        -0.002459      0.020192      0.049170
      0.02586     18.27594      4.41057        -0.007342      0.048845      0.023774
      0.02507      4.58005      3.05261        -0.031119     -0.123165     -0.006009
      1.96691     18.26353      5.79777        -0.101502      0.006154     -0.112205
      1.96300      4.58764      1.66508        -0.033976      0.052804      0.218324
     -0.01478      6.57699      4.40322         0.003820     -0.121291      0.021686
     -0.00848     16.27587      3.06852        -0.002711      0.113779     -0.042659
      1.92424      6.57139      5.79827        -0.041180      0.024953      0.017593
      1.92347     16.28080      1.66460        -0.029616     -0.011242     -0.000541
      0.00000     14.32804      4.41792        -0.010113      0.030711      0.042686
      0.00000      8.52765      3.05075        -0.018645     -0.042963     -0.034600
      1.93346     14.32804      5.78509        -0.003342      0.060038     -0.014546
      1.93346      8.52765      1.68358        -0.003551     -0.081711      0.004202
      0.00000     10.46111      9.88659        -0.003707     -0.019819      0.049068
      0.00000     12.39458      8.51942        -0.001468      0.020340     -0.048698
      1.93346     10.46111     11.25376        -0.002904     -0.018790     -0.045876
      1.93346     12.39458      7.15225        -0.002753      0.020085      0.046658
      0.02359     18.27926      9.86691        -0.004835      0.087671      0.057201
      0.01602      4.57334      8.53599         0.009187     -0.005324     -0.110641
      1.95683     18.27599     11.26458        -0.028900      0.040738     -0.052753
      1.94883      4.57815      7.13503        -0.023725      0.008546      0.151411
     -0.01084      6.57291      9.87060         0.003584     -0.028622      0.010010
     -0.00797     16.28458      8.53242         0.000059     -0.009467      0.006112
      1.92352      6.57256     11.27083        -0.008662     -0.015465     -0.004205
      1.92916     16.28173      7.13975        -0.008157     -0.056397     -0.011239
      0.00000     14.32804      9.88659        -0.012128      0.075996      0.008814
      0.00000      8.52765      8.51942        -0.011798     -0.063220     -0.016384
      1.93346     14.32804     11.25376        -0.008195      0.066739     -0.016685
      1.93346      8.52765      7.15225        -0.007661     -0.067403      0.010020
      0.00000     10.46111     15.35526        -0.004089     -0.021724      0.058727
      0.00000     12.39458     13.98809        -0.003619      0.023455     -0.050168
      1.93346     10.46111      0.31642        -0.004123     -0.008253     -0.054744
      1.93346     12.39458     12.62092        -0.003170      0.015279      0.056141
      0.01656     18.27122     15.33738        -0.008329      0.104747      0.035529
      0.01374      4.57399     14.00369         0.000019     -0.075109     -0.094614
      1.94928     18.27320      0.32672        -0.003711      0.044486     -0.054806
      1.94820      4.57300     12.60441         0.017428     -0.022613      0.094196
     -0.01001      6.56913     15.34136         0.008931     -0.001377     -0.018328
     -0.00962     16.28200     13.99903         0.006810     -0.017309      0.017866
      1.92832      6.57157      0.32679        -0.012031      0.042779      0.010756
      1.92621     16.28284     12.60624         0.004568     -0.002100     -0.037957
      0.00000     14.32804     15.35526        -0.013055      0.060111      0.011712
      0.00000      8.52765     13.98809        -0.012662     -0.078582     -0.006485
      1.93346     14.32804      0.31642        -0.012255      0.057683     -0.051245
      1.93346      8.52765     12.62092        -0.012324     -0.068553      0.037643
      3.86693     10.46111      4.41792        -0.004150     -0.006593      0.044337
      3.86693     12.39458      3.05075        -0.002387      0.017578     -0.043880
      5.80039     10.46111      5.78509        -0.004707     -0.023081     -0.058251
      5.80039     12.39458      1.68358        -0.003259      0.023058      0.051413
      3.87987     18.25415      4.38117         0.054213      0.148442      0.113255
      3.88094      4.58786      3.08074         0.017861     -0.050232     -0.163076
      5.80705     18.27740      5.78669         0.074331      0.078691     -0.014760
      5.80564      4.56711      1.67199         0.092575     -0.046907      0.029862
      3.85698      6.57393      4.40704         0.006986      0.065086     -0.003884
      3.85572     16.27613      3.05508         0.016455     -0.102941     -0.003028
      5.78544      6.56134      5.80599         0.054445      0.030362      0.022712
      5.79014     16.28589      1.66601         0.055212     -0.018088     -0.017383
      3.86693     14.32804      4.41792        -0.011626      0.063599     -0.000715
      3.86693      8.52765      3.05075        -0.005605     -0.059993     -0.005410
      5.80039     14.32804      5.78509        -0.009680      0.080168     -0.012513
      5.80039      8.52765      1.68358        -0.013212     -0.084928      0.003773
      3.86693     10.46111      9.88659        -0.004197     -0.021560      0.047411
      3.86693     12.39458      8.51942        -0.003749      0.018793     -0.044502
      5.80039     10.46111     11.25376        -0.002336     -0.021110     -0.048734
      5.80039     12.39458      7.15225        -0.003615      0.021578      0.051669
      3.88437     18.27352      9.86055         0.022366      0.077173      0.062291
      3.87550      4.57796      8.54270         0.050430     -0.070704     -0.094714
      5.81717     18.28912     11.26000         0.018235      0.042416      0.002912
      5.81013      4.55971      7.14179         0.036369     -0.079094      0.027963
      3.85392      6.57399      9.87083         0.021806      0.005536      0.015198
      3.86147     16.28213      8.53264         0.011490     -0.063174      0.026209
      5.78796      6.56982     11.26871         0.020080     -0.005208      0.011403
      5.79210     16.28859      7.13335         0.021891     -0.034643     -0.030381
      3.86693     14.32804      9.88659        -0.001512      0.059629      0.009690
      3.86693      8.52765      8.51942        -0.012652     -0.052767     -0.014675
      5.80039     14.32804     11.25376        -0.011323      0.077550     -0.014674
      5.80039      8.52765      7.15225        -0.014258     -0.102104      0.006020
      3.86693     10.46111     15.35526        -0.003093     -0.022069      0.057342
      3.86693     12.39458     13.98809        -0.003414      0.023444     -0.048485
      5.80039     10.46111      0.31642        -0.002899     -0.011380     -0.058268
      5.80039     12.39458     12.62092        -0.001304      0.018657      0.060309
      3.88168     18.26857     15.33536         0.027738      0.097697      0.054759
      3.88089      4.57766     14.00656         0.017600     -0.078051     -0.102860
      5.81682     18.28282      0.32784         0.012873      0.076235      0.004791
      5.81249      4.56803     12.60232         0.042409     -0.036279      0.060773
      3.86098      6.57018     15.33969        -0.002775      0.042561     -0.032128
      3.86059     16.28095     13.99893         0.004280     -0.036200      0.022769
      5.78987      6.56641      0.33345         0.024175      0.000163      0.043851
      5.79172     16.28955     12.59923         0.016883     -0.017596     -0.035291
      3.86693     14.32804     15.35526        -0.001671      0.054930      0.011526
      3.86693      8.52765     13.98809        -0.001497     -0.066953     -0.011530
      5.80039     14.32804      0.31642        -0.009587      0.084321     -0.029464
      5.80039      8.52765     12.62092        -0.014745     -0.084492      0.022649
      7.38465     24.94449      8.61450         0.032519     -0.034196      0.361873
      0.12762      3.22547      4.09140        -0.050280      0.322567     -0.103590
      2.04350      3.25562      0.62391        -0.353955      0.068212     -0.390232
      0.10322      3.25008      9.59825        -0.186382      0.196658      0.156664
      2.01625      3.25676      6.07303        -0.130887      0.193866     -0.166139
      0.08463      3.24433     15.06041        -0.098848      0.220629      0.160213
      2.02025      3.25164     11.53788        -0.096369      0.264457     -0.079341
      3.94678      3.26814      4.14278        -0.167180      0.188711      0.228466
      5.86780      3.24037      0.61176        -0.104509      0.280718     -0.129109
      3.94733      3.25728      9.60957        -0.103538      0.247003      0.110348
      5.87165      3.23247      6.08414        -0.119475      0.298994     -0.170683
      3.95364      3.26017     15.07843        -0.166265      0.232595      0.132794
      5.88157      3.24407     11.53692        -0.084461      0.284872     -0.085995
      0.11618     19.61141      3.35532        -0.150720     -0.260334     -0.009861
      2.04532     19.58721      6.85635        -0.036884     -0.157654      0.089380
      0.11074     19.60647      8.80368        -0.120827     -0.222626     -0.039656
      2.02836     19.59953     12.32836        -0.086993     -0.231134      0.080289
      0.08696     19.59590     14.27354        -0.064986     -0.248579     -0.090293
      2.01569     19.59714      1.39036        -0.088416     -0.251587      0.051749
      3.94567     19.57552      3.31724        -0.094447     -0.214304     -0.120566
      5.85870     19.60344      6.84554        -0.069597     -0.249732      0.159674
      3.95834     19.58058      8.77761        -0.145647     -0.220045     -0.126811
      5.88364     19.60688     12.33412        -0.093670     -0.276026      0.068804
      3.95154     19.58557     14.26270        -0.091092     -0.242279     -0.101911
      5.88385     19.60915      1.38992        -0.079962     -0.299986      0.083609
      7.08019      3.10466      4.69441         0.000146     -0.004560      0.105157
      1.27214      3.18528     -0.02682         0.298527     -0.045267      0.198740
      7.07614      3.18708     10.25609         0.150423     -0.054078     -0.114471
      1.25907      3.21106      5.40858         0.161411     -0.088381      0.100893
      7.05753      3.18571     15.71489         0.136165     -0.057474     -0.083025
      1.27258      3.21850     10.86225         0.092962     -0.106214      0.098661
      3.20067      3.23085      4.82653         0.171902     -0.100118     -0.204018
      5.12641      3.21391     -0.07375         0.122754     -0.094020      0.159392
      3.20250      3.21791     10.28934         0.097844     -0.093542     -0.133266
      5.14141      3.22916      5.38698         0.104711     -0.132597      0.197037
      3.20339      3.22190     15.75385         0.156739     -0.088047     -0.163469
      5.13461      3.21688     10.86041         0.088543     -0.108073      0.104157
      7.07452     19.69670      2.72737         0.104327      0.030576     -0.000665
      1.29286     19.64655      7.51885         0.029076      0.075175     -0.045502
      7.07731     19.68502      8.16455         0.089660      0.029033      0.017970
      1.27503     19.64866     12.99343         0.081788      0.072265     -0.077254
      7.06989     19.63871     13.60531         0.086455      0.091129      0.080539
      1.25801     19.64130      2.05180         0.120446      0.088370     -0.057309
      3.19949     19.61652      2.63867         0.097081      0.096025      0.136142
      5.12737     19.61022      7.54375         0.123694      0.119134     -0.172772
      3.21816     19.61143      8.08668         0.121233      0.099718      0.208128
      5.14095     19.63131     13.01689         0.086170      0.100197     -0.136905
      3.20707     19.61962     13.58268         0.094085      0.103150      0.131497
      5.14209     19.62844      2.07125         0.060890      0.108612     -0.122650
      6.47416     27.03165     10.42250         0.068411      0.068151     -0.104369
      5.52680     26.04586     11.54967        -0.245232      0.131002      0.100956
      7.26469     26.24293     11.80582         0.142627     -0.013587      0.106819
      7.06667     23.43643     11.70306         0.112016     -0.008859      0.050191
      5.37917     23.91058     11.48526        -0.234903     -0.114476      0.063399
      6.16028     22.87603     10.28034         0.049939     -0.145169     -0.179518
      6.21511     27.16954      7.17243         0.030906     -0.123639     -0.089242
      6.59923     26.46315      5.58486         0.212282      0.008466     -0.315911
      4.97518     26.26291      6.26067        -0.054044      0.125633      0.038877
      4.83145     24.10434      6.19380        -0.087945     -0.121174      0.033432
      6.41598     23.73310      5.49806         0.180963     -0.017086     -0.259848
      5.93466     22.98553      7.03866         0.054230      0.061236     -0.039130
      0.53274     26.15894      8.59382        -0.124206     -0.070570     -0.000615
      0.39112     23.64173      8.50453        -0.129612      0.086551      0.004446
      6.68585     24.92943     10.22229         0.176266      0.098207     -0.504730
      6.43063     25.05096      7.17562        -0.213179      0.071882     -0.290365
      6.49064     26.11910     11.02945         0.055519      0.050690     -0.141266
      6.31851     23.73032     10.94350         0.044723     -0.070668      0.067885
      6.04882     26.29635      6.51696        -0.045144      0.115986      0.616364
      5.88931     23.91233      6.44414        -0.036129     -0.134554      0.468415
 -----------------------------------------------------------------------------------
    total drift:                                0.063758      0.116544      0.067923


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.4163068443 eV

  energy  without entropy=     -902.4995597866  energy(sigma->0) =     -902.44405783
 
 d Force = 0.1533923E+00[-0.683E-02, 0.314E+00]  d Energy = 0.1515236E+00 0.187E-02
 d Force =-0.1172573E+03[-0.119E+03,-0.116E+03]  d Ewald  =-0.1172536E+03-0.369E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.151524  1 .order   -0.153392   -0.313616    0.006831
  (g-gl).g = 0.566E+00      g.g   = 0.622E+00  gl.gl    = 0.598E+00
 g(Force)  = 0.622E+00   g(Stress)= 0.000E+00 ortho     = 0.881E-02
 gamma     =   0.94638
 trial     =   0.49771
 opt step  =   0.48673  (harmonic =   0.48710) maximal distance =0.02770732
 next E    =  -902.416382   (d E  =  -0.15160)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   67(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.9027497E-04  (-0.5608840E-02)
 number of electron     596.0000219 magnetization 
 augmentation part       -4.7929063 magnetization 

  free energy =  -0.902416211442E+03  energy without entropy=  -0.902499362279E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   67(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1849428E-03  (-0.2002795E-03)
 number of electron     596.0000219 magnetization 
 augmentation part       -4.7934916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  0.7833

  free energy =  -0.902416396384E+03  energy without entropy=  -0.902499576252E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   67(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.5013040E-05  (-0.2854541E-05)
 number of electron     596.0000219 magnetization 
 augmentation part       -4.7934916 magnetization 

  free energy =  -0.902416391371E+03  energy without entropy=  -0.902499638013E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6804       2 -87.6799       3 -87.6765       4 -87.6795       5 -88.0492
       6 -88.0618       7 -88.0377       8 -88.0295       9 -87.6717      10 -87.6639
      11 -87.6596      12 -87.6584      13 -87.6909      14 -87.6959      15 -87.6921
      16 -87.6975      17 -87.6776      18 -87.6794      19 -87.6776      20 -87.6774
      21 -88.0622      22 -88.0347      23 -88.0540      24 -88.0298      25 -87.6574
      26 -87.6736      27 -87.6587      28 -87.6627      29 -87.6949      30 -87.6870
      31 -87.6925      32 -87.6868      33 -87.6780      34 -87.6765      35 -87.6794
      36 -87.6782      37 -88.0298      38 -88.0380      39 -88.0379      40 -88.0393
      41 -87.6681      42 -87.6647      43 -87.6610      44 -87.6683      45 -87.6897
      46 -87.6911      47 -87.6884      48 -87.6889      49 -87.6764      50 -87.6761
      51 -87.6799      52 -87.6791      53 -88.0192      54 -88.0255      55 -88.0250
      56 -88.0433      57 -87.6540      58 -87.6493      59 -87.6629      60 -87.6596
      61 -87.6903      62 -87.6921      63 -87.6923      64 -87.6939      65 -87.6758
      66 -87.6774      67 -87.6776      68 -87.6804      69 -88.0476      70 -88.0218
      71 -88.0598      72 -88.0169      73 -87.6531      74 -87.6630      75 -87.6589
      76 -87.6668      77 -87.6897      78 -87.6846      79 -87.6909      80 -87.6888
      81 -87.6773      82 -87.6763      83 -87.6792      84 -87.6789      85 -88.0309
      86 -88.0383      87 -88.0272      88 -88.0369      89 -87.6606      90 -87.6617
      91 -87.6687      92 -87.6722      93 -87.6884      94 -87.6874      95 -87.6876
      96 -87.6878      97 -86.3251      98 -74.8994      99 -74.8883     100 -74.8456
     101 -74.8382     102 -74.8183     103 -74.8185     104 -74.8177     105 -74.7755
     106 -74.8022     107 -74.7091     108 -74.8214     109 -74.7949     110 -74.8628
     111 -74.8698     112 -74.8684     113 -74.8438     114 -74.8012     115 -74.8255
     116 -74.8012     117 -74.7363     118 -74.8182     119 -74.8071     120 -74.8053
     121 -74.7497     122 -38.4098     123 -38.1936     124 -38.1746     125 -38.1533
     126 -38.1890     127 -38.1310     128 -38.0824     129 -38.0868     130 -38.1037
     131 -38.0618     132 -38.1247     133 -38.1170     134 -38.2765     135 -38.2185
     136 -38.2800     137 -38.1830     138 -38.1534     139 -38.1548     140 -38.0976
     141 -38.0480     142 -38.0741     143 -38.1155     144 -38.1139     145 -38.1010
     146 -35.0000     147 -34.8470     148 -34.6935     149 -34.6574     150 -34.8254
     151 -35.0129     152 -34.9612     153 -34.8155     154 -34.8123     155 -34.8054
     156 -34.7804     157 -34.9686     158 -33.4392     159 -33.4257     160 -66.0119
     161 -66.0638     162 -52.0719     163 -52.0638     164 -52.1188     165 -52.1071
 
 
 
 E-fermi :   2.2455     XC(G=0):  -6.8248     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4656      2.00000
      2     -19.4556      2.00000
      3     -19.4356      2.00000
      4     -19.4286      2.00000
      5     -19.4233      2.00000
      6     -19.4205      2.00000
      7     -19.0232      2.00000
      8     -19.0019      2.00000
      9     -18.9939      2.00000
     10     -18.9847      2.00000
     11     -18.9813      2.00000
     12     -18.9805      2.00000
     13     -18.9689      2.00000
     14     -18.9658      2.00000
     15     -18.9605      2.00000
     16     -18.9594      2.00000
     17     -18.9429      2.00000
     18     -18.9234      2.00000
     19     -18.5727      2.00000
     20     -18.5641      2.00000
     21     -18.5633      2.00000
     22     -18.5591      2.00000
     23     -18.5251      2.00000
     24     -18.5208      2.00000
     25     -15.4340      2.00000
     26     -15.2229      2.00000
     27     -10.4662      2.00000
     28     -10.4089      2.00000
     29     -10.2520      2.00000
     30      -9.8911      2.00000
     31      -9.7835      2.00000
     32      -9.7816      2.00000
     33      -9.4445      2.00000
     34      -9.4407      2.00000
     35      -9.4232      2.00000
     36      -9.0227      2.00000
     37      -9.0165      2.00000
     38      -8.9038      2.00000
     39      -8.8631      2.00000
     40      -8.6002      2.00000
     41      -8.5885      2.00000
     42      -8.4153      2.00000
     43      -8.4129      2.00000
     44      -8.3308      2.00000
     45      -8.2680      2.00000
     46      -8.2648      2.00000
     47      -8.2625      2.00000
     48      -8.2596      2.00000
     49      -8.2038      2.00000
     50      -8.1203      2.00000
     51      -8.1200      2.00000
     52      -8.1118      2.00000
     53      -8.1064      2.00000
     54      -8.1026      2.00000
     55      -8.1012      2.00000
     56      -8.0317      2.00000
     57      -8.0280      2.00000
     58      -8.0081      2.00000
     59      -7.9916      2.00000
     60      -7.9730      2.00000
     61      -7.9640      2.00000
     62      -7.9545      2.00000
     63      -7.9498      2.00000
     64      -7.7830      2.00000
     65      -7.7774      2.00000
     66      -7.7712      2.00000
     67      -7.7656      2.00000
     68      -7.7445      2.00000
     69      -7.7263      2.00000
     70      -7.6859      2.00000
     71      -7.4006      2.00000
     72      -7.3900      2.00000
     73      -7.3806      2.00000
     74      -7.3769      2.00000
     75      -7.3757      2.00000
     76      -7.3742      2.00000
     77      -7.1249      2.00000
     78      -7.1132      2.00000
     79      -7.0999      2.00000
     80      -7.0928      2.00000
     81      -6.9998      2.00000
     82      -6.9117      2.00000
     83      -6.8980      2.00000
     84      -6.8668      2.00000
     85      -6.8535      2.00000
     86      -6.7762      2.00000
     87      -6.7747      2.00000
     88      -6.7743      2.00000
     89      -6.7724      2.00000
     90      -6.4767      2.00000
     91      -6.2001      2.00000
     92      -6.1884      2.00000
     93      -6.1414      2.00000
     94      -6.1204      2.00000
     95      -6.1115      2.00000
     96      -6.0785      2.00000
     97      -6.0697      2.00000
     98      -6.0685      2.00000
     99      -6.0662      2.00000
    100      -6.0436      2.00000
    101      -6.0348      2.00000
    102      -6.0257      2.00000
    103      -5.6725      2.00000
    104      -5.4908      2.00000
    105      -5.4722      2.00000
    106      -5.4200      2.00000
    107      -5.4107      2.00000
    108      -5.4076      2.00000
    109      -5.4062      2.00000
    110      -5.4035      2.00000
    111      -5.4018      2.00000
    112      -5.1456      2.00000
    113      -5.1455      2.00000
    114      -5.1447      2.00000
    115      -5.1443      2.00000
    116      -5.0782      2.00000
    117      -5.0428      2.00000
    118      -5.0410      2.00000
    119      -4.8722      2.00000
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    317       3.6173     -0.00000
    318       3.6187     -0.00000
    319       3.6193     -0.00000
    320       3.6231     -0.00000
    321       3.6237     -0.00000
    322       3.6285     -0.00000
    323       3.6294     -0.00000
    324       3.6310     -0.00000
    325       3.7567     -0.00000
    326       3.7660     -0.00000
    327       3.7671     -0.00000
    328       3.7690     -0.00000
    329       4.0422     -0.00000
    330       4.0457     -0.00000
    331       4.0468     -0.00000
    332       4.0490     -0.00000
    333       4.0887     -0.00000
    334       4.0968     -0.00000
    335       4.1838     -0.00000
    336       4.1849     -0.00000
    337       4.2065     -0.00000
    338       4.2069     -0.00000
    339       4.3644     -0.00000
    340       4.3704     -0.00000
    341       4.3728     -0.00000
    342       4.3742     -0.00000
    343       4.4558     -0.00000
    344       4.4567     -0.00000
    345       4.4573     -0.00000
    346       4.4582     -0.00000
    347       4.4604     -0.00000
    348       4.4681     -0.00000
    349       4.5105     -0.00000
    350       4.5123     -0.00000
    351       4.5191     -0.00000
    352       4.5228     -0.00000
    353       4.5245     -0.00000
    354       4.5260     -0.00000
    355       4.7802     -0.00000
    356       4.7851     -0.00000
    357       4.7900     -0.00000
    358       4.7916     -0.00000
    359       4.9387     -0.00000
    360       4.9442     -0.00000
    361       4.9526     -0.00000
    362       4.9566     -0.00000
    363       4.9590     -0.00000
    364       4.9619     -0.00000
    365       4.9628     -0.00000
    366       4.9645     -0.00000
    367       5.0674     -0.00000
    368       5.0689     -0.00000
    369       5.0722     -0.00000
    370       5.0731     -0.00000
    371       5.0769     -0.00000
    372       5.0811     -0.00000
    373       5.2589     -0.00000
    374       5.2625     -0.00000
    375       5.3435     -0.00000
    376       5.3477     -0.00000
    377       5.3482     -0.00000
    378       5.3531     -0.00000
    379       5.3859     -0.00000
    380       5.3915     -0.00000
    381       5.3943     -0.00000
    382       5.3977     -0.00000
    383       5.6342     -0.00000
    384       5.6367     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.935  26.421  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.421  36.871  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.935   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.935  -0.000
 -0.000  -0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.934
 -0.000  -0.000   7.935   0.000  -0.000  14.804   0.000  -0.000
 -0.000  -0.000   0.000   7.935  -0.000   0.000  14.804  -0.000
 -0.000  -0.000  -0.000  -0.000   7.934  -0.000  -0.000  14.803
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.003  -0.000  -0.001   0.001  -0.000
 -2.059   0.881   0.002  -0.001   0.000   0.000  -0.000  -0.000
  0.001   0.002   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22635.82791-32732.45789 23090.18765    58.23860   -62.10772    97.70769
  Hartree 29532.37171-23632.41848 28884.52061    36.13432   -50.75958    68.34647
  E(xc)   -2171.83645 -2174.54847 -2168.42066     0.08731    -0.08964     0.09267
  Local  -59601.57448 48865.22191-59305.57923   -91.09186   109.32070  -163.79630
  n-local  2964.45129  2969.23763  2977.51578     0.66389     0.81137     0.92956
  augment  -398.43126  -386.10640  -398.20964    -0.13929     0.12306    -0.10338
  Kinetic  6767.04057  6792.88545  6600.77280    -3.84952     3.30005    -3.79417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -9.7996911    -35.8352357    -56.8616785      0.0434453      0.5982482     -0.6174714
  in kB       -4.3468135    -15.8953057    -25.2219287      0.0192709      0.2653628     -0.2738895
  external PRESSURE =     -15.1546826 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.451E-01 0.277E+02 0.164E+01   -.390E-01 -.276E+02 -.162E+01   -.732E-02 -.617E-01 0.388E-01   -.335E-04 0.639E-04 -.734E-04
   0.299E-01 -.160E+02 0.170E+01   -.297E-01 0.160E+02 -.171E+01   -.248E-02 0.678E-01 -.444E-01   -.220E-04 -.158E-03 -.692E-04
   0.451E-01 0.275E+02 0.150E+01   -.403E-01 -.275E+02 -.149E+01   -.798E-02 -.579E-01 -.597E-01   0.241E-04 0.645E-04 -.535E-04
   0.427E-01 -.164E+02 0.926E+00   -.377E-01 0.163E+02 -.919E+00   -.711E-02 0.742E-01 0.426E-01   0.145E-04 -.172E-03 -.495E-04
   0.269E+01 -.144E+03 -.330E+02   -.268E+01 0.142E+03 0.347E+02   -.139E-01 0.143E+01 -.169E+01   -.184E-03 -.644E-03 -.100E-02
   0.474E+01 0.157E+03 0.532E+02   -.467E+01 -.156E+03 -.551E+02   -.942E-01 -.155E+01 0.190E+01   -.535E-03 0.639E-03 0.130E-02
   0.337E+01 -.136E+03 0.628E+02   -.339E+01 0.135E+03 -.644E+02   -.803E-01 0.141E+01 0.143E+01   -.239E-03 -.137E-02 0.872E-03
   0.332E+01 0.159E+03 -.445E+02   -.333E+01 -.157E+03 0.461E+02   -.213E-01 -.124E+01 -.135E+01   0.343E-03 0.149E-02 -.145E-03
   0.103E+01 0.108E+03 0.649E+01   -.981E+00 -.108E+03 -.679E+01   -.397E-01 0.124E+00 0.317E+00   -.121E-03 0.412E-03 -.180E-04
   0.691E+00 -.995E+02 0.353E+01   -.651E+00 0.998E+02 -.317E+01   -.420E-01 -.163E+00 -.406E+00   -.306E-04 -.409E-03 0.303E-04
   0.121E+01 0.105E+03 0.104E+01   -.116E+01 -.105E+03 -.693E+00   -.990E-01 0.347E+00 -.323E+00   0.500E-04 0.673E-03 -.103E-03
   0.112E+01 -.101E+03 0.577E+01   -.106E+01 0.101E+03 -.612E+01   -.979E-01 -.285E+00 0.352E+00   -.453E-04 -.619E-03 0.618E-04
   0.177E-02 -.584E+02 0.362E+01   -.200E-01 0.582E+02 -.350E+01   0.851E-02 0.154E+00 -.802E-01   -.144E-04 -.456E-03 0.175E-03
   0.543E-03 0.713E+02 0.164E+01   -.297E-01 -.712E+02 -.179E+01   0.109E-01 -.200E+00 0.113E+00   -.562E-04 0.318E-03 -.196E-03
   0.128E+00 -.568E+02 0.277E+01   -.130E+00 0.567E+02 -.291E+01   -.118E-02 0.224E+00 0.126E+00   0.333E-04 -.313E-03 -.721E-04
   0.133E+00 0.718E+02 0.148E+01   -.129E+00 -.716E+02 -.132E+01   -.737E-02 -.265E+00 -.155E+00   0.668E-04 0.372E-03 0.111E-03
   0.190E-01 0.274E+02 -.781E+00   -.194E-01 -.274E+02 0.782E+00   -.297E-02 -.574E-01 0.479E-01   -.241E-05 0.124E-03 0.925E-04
   0.242E-01 -.144E+02 0.117E+00   -.187E-01 0.143E+02 -.119E+00   -.648E-02 0.720E-01 -.470E-01   -.262E-04 -.104E-03 0.616E-04
   0.276E-01 0.275E+02 -.141E+01   -.228E-01 -.274E+02 0.140E+01   -.730E-02 -.700E-01 -.422E-01   0.950E-05 0.132E-03 0.810E-04
   0.441E-01 -.145E+02 0.105E+01   -.413E-01 0.144E+02 -.105E+01   -.519E-02 0.671E-01 0.514E-01   0.147E-04 -.791E-04 0.377E-04
   0.145E+01 -.128E+03 -.550E+02   -.139E+01 0.127E+03 0.566E+02   -.572E-01 0.151E+01 -.156E+01   -.252E-03 -.242E-03 -.954E-03
   0.295E+01 0.144E+03 0.505E+02   -.292E+01 -.143E+03 -.521E+02   -.148E-01 -.134E+01 0.152E+01   0.697E-04 0.875E-03 0.844E-03
   0.151E+01 -.135E+03 0.373E+02   -.153E+01 0.134E+03 -.389E+02   -.131E-01 0.139E+01 0.149E+01   -.120E-03 -.733E-03 0.116E-02
   0.252E+01 0.146E+03 -.447E+02   -.254E+01 -.145E+03 0.462E+02   -.241E-02 -.130E+01 -.141E+01   0.307E-04 0.141E-02 -.520E-03
   0.483E+00 0.103E+03 0.769E+00   -.463E+00 -.103E+03 -.110E+01   -.163E-01 0.288E+00 0.337E+00   0.233E-05 0.508E-03 -.147E-03
   0.372E+00 -.880E+02 -.214E+01   -.335E+00 0.884E+02 0.247E+01   -.365E-01 -.333E+00 -.325E+00   -.101E-03 -.357E-03 -.331E-04
   0.589E+00 0.104E+03 -.664E+01   -.539E+00 -.105E+03 0.694E+01   -.587E-01 0.277E+00 -.309E+00   0.438E-04 0.760E-03 -.104E-03
   0.114E+01 -.887E+02 0.623E+01   -.108E+01 0.891E+02 -.663E+01   -.697E-01 -.419E+00 0.381E+00   -.301E-04 -.628E-03 -.136E-03
   -.446E-01 -.557E+02 -.117E+01   0.294E-01 0.555E+02 0.134E+01   0.333E-02 0.263E+00 -.163E+00   -.837E-05 -.452E-03 0.159E-03
   0.328E-02 0.689E+02 -.931E-01   -.191E-01 -.687E+02 -.587E-01   0.441E-02 -.209E+00 0.136E+00   -.132E-04 0.416E-03 -.108E-03
   0.153E-01 -.566E+02 -.320E+01   -.241E-01 0.565E+02 0.306E+01   0.929E-03 0.214E+00 0.124E+00   0.383E-04 -.465E-03 -.447E-04
   0.868E-01 0.691E+02 0.163E+01   -.904E-01 -.689E+02 -.148E+01   -.371E-02 -.224E+00 -.143E+00   0.328E-04 0.296E-03 0.455E-04
   0.204E-01 0.278E+02 -.926E+00   -.200E-01 -.278E+02 0.922E+00   -.410E-02 -.663E-01 0.633E-01   -.319E-04 0.118E-03 0.118E-04
   0.184E-01 -.159E+02 -.175E+01   -.180E-01 0.159E+02 0.176E+01   -.369E-02 0.574E-01 -.569E-01   -.742E-05 -.173E-03 -.708E-05
   0.406E-01 0.278E+02 -.397E-01   -.385E-01 -.278E+02 0.334E-01   -.591E-02 -.624E-01 -.479E-01   0.119E-04 0.706E-04 -.638E-04
   0.207E-01 -.154E+02 -.201E+01   -.187E-01 0.153E+02 0.202E+01   -.482E-02 0.725E-01 0.511E-01   0.655E-05 -.153E-03 0.368E-04
   0.183E+01 -.154E+03 -.582E+02   -.183E+01 0.153E+03 0.597E+02   -.135E-01 0.143E+01 -.148E+01   0.565E-04 -.694E-03 -.157E-02
   0.182E+01 0.157E+03 0.406E+02   -.181E+01 -.156E+03 -.421E+02   -.779E-02 -.137E+01 0.148E+01   0.260E-04 0.132E-02 0.113E-02
   0.221E+01 -.157E+03 0.485E+02   -.223E+01 0.156E+03 -.501E+02   0.163E-01 0.138E+01 0.151E+01   0.507E-04 -.102E-02 0.103E-02
   0.223E+01 0.154E+03 -.592E+02   -.223E+01 -.152E+03 0.607E+02   0.167E-01 -.137E+01 -.146E+01   0.258E-03 0.148E-02 -.151E-02
   0.380E+00 0.110E+03 0.305E+00   -.354E+00 -.111E+03 -.640E+00   -.170E-01 0.323E+00 0.316E+00   -.169E-03 0.107E-02 0.339E-03
   0.319E+00 -.974E+02 -.880E+01   -.287E+00 0.977E+02 0.918E+01   -.248E-01 -.383E+00 -.357E+00   -.849E-04 -.506E-03 -.152E-03
   0.106E+01 0.110E+03 -.234E+01   -.100E+01 -.110E+03 0.270E+01   -.761E-01 0.438E+00 -.346E+00   0.552E-04 0.961E-03 0.306E-03
   0.507E+00 -.944E+02 -.419E+01   -.460E+00 0.947E+02 0.386E+01   -.412E-01 -.272E+00 0.285E+00   0.302E-04 -.449E-03 -.904E-04
   -.519E-02 -.609E+02 -.157E+01   -.798E-02 0.608E+02 0.172E+01   0.495E-03 0.242E+00 -.146E+00   -.134E-04 -.529E-03 0.191E-04
   -.200E-01 0.714E+02 -.251E+01   0.104E-01 -.712E+02 0.234E+01   -.269E-02 -.260E+00 0.166E+00   -.146E-04 0.634E-03 -.537E-04
   0.398E-01 -.611E+02 -.332E+00   -.549E-01 0.610E+02 0.209E+00   0.317E-02 0.165E+00 0.726E-01   0.187E-04 -.565E-03 -.170E-03
   0.825E-02 0.703E+02 -.208E+01   -.212E-01 -.702E+02 0.222E+01   0.919E-03 -.204E+00 -.105E+00   0.569E-04 0.572E-03 0.121E-03
   -.437E-01 0.276E+02 0.163E+01   0.436E-01 -.276E+02 -.163E+01   -.370E-02 -.547E-01 0.505E-01   0.380E-04 0.744E-05 -.101E-03
   -.290E-01 -.160E+02 0.171E+01   0.331E-01 0.159E+02 -.170E+01   -.612E-02 0.579E-01 -.559E-01   0.295E-04 -.134E-03 -.440E-04
   -.469E-01 0.276E+02 0.149E+01   0.442E-01 -.276E+02 -.150E+01   -.158E-02 -.674E-01 -.546E-01   -.165E-04 0.574E-04 -.338E-04
   -.430E-01 -.164E+02 0.919E+00   0.414E-01 0.164E+02 -.916E+00   -.130E-02 0.682E-01 0.490E-01   -.877E-05 -.202E-03 -.664E-04
   0.231E+01 -.143E+03 -.349E+02   -.223E+01 0.142E+03 0.363E+02   -.245E-01 0.156E+01 -.130E+01   0.294E-03 -.112E-02 -.127E-02
   0.109E+01 0.157E+03 0.572E+02   -.106E+01 -.156E+03 -.587E+02   -.936E-02 -.140E+01 0.128E+01   0.679E-03 0.146E-02 0.994E-03
   0.205E+00 -.134E+03 0.639E+02   -.195E+00 0.133E+03 -.653E+02   0.644E-01 0.127E+01 0.134E+01   0.710E-03 -.107E-02 0.135E-02
   0.579E+00 0.162E+03 -.455E+02   -.604E+00 -.160E+03 0.470E+02   0.118E+00 -.134E+01 -.144E+01   0.397E-03 0.142E-02 -.513E-03
   -.184E+00 0.106E+03 0.668E+01   0.209E+00 -.106E+03 -.702E+01   -.181E-01 0.484E+00 0.336E+00   0.171E-03 0.600E-03 -.221E-03
   0.733E-01 -.972E+02 0.370E+01   -.442E-01 0.977E+02 -.331E+01   -.123E-01 -.557E+00 -.391E+00   0.800E-04 -.649E-03 0.155E-03
   -.699E+00 0.106E+03 0.831E+00   0.695E+00 -.106E+03 -.533E+00   0.589E-01 0.325E+00 -.272E+00   0.146E-04 0.385E-03 -.173E-03
   -.594E+00 -.102E+03 0.580E+01   0.581E+00 0.102E+03 -.615E+01   0.692E-01 -.310E+00 0.331E+00   0.119E-03 -.479E-03 0.139E-03
   -.154E+00 -.583E+02 0.370E+01   0.140E+00 0.582E+02 -.357E+01   0.266E-02 0.239E+00 -.131E+00   0.494E-04 -.397E-03 0.886E-04
   -.187E+00 0.711E+02 0.160E+01   0.182E+00 -.710E+02 -.175E+01   -.501E-03 -.238E+00 0.145E+00   0.814E-04 0.173E-03 -.816E-04
   -.195E+00 -.569E+02 0.268E+01   0.190E+00 0.567E+02 -.283E+01   -.407E-02 0.231E+00 0.140E+00   -.167E-04 -.303E-03 -.115E-04
   -.218E+00 0.720E+02 0.153E+01   0.207E+00 -.718E+02 -.136E+01   -.138E-02 -.260E+00 -.167E+00   -.439E-04 0.249E-03 -.148E-04
   -.215E-01 0.274E+02 -.795E+00   0.239E-01 -.274E+02 0.788E+00   -.627E-02 -.566E-01 0.550E-01   0.796E-05 0.114E-03 0.864E-04
   -.215E-01 -.143E+02 0.114E+00   0.212E-01 0.142E+02 -.106E+00   -.310E-02 0.626E-01 -.525E-01   0.296E-04 -.630E-04 0.776E-04
   -.245E-01 0.275E+02 -.140E+01   0.263E-01 -.275E+02 0.140E+01   -.376E-02 -.625E-01 -.478E-01   -.343E-05 0.145E-03 0.750E-04
   -.424E-01 -.145E+02 0.106E+01   0.431E-01 0.145E+02 -.106E+01   -.391E-02 0.689E-01 0.474E-01   -.713E-05 -.554E-04 0.663E-05
   0.399E+01 -.131E+03 -.578E+02   -.392E+01 0.129E+03 0.592E+02   -.454E-01 0.150E+01 -.137E+01   0.513E-03 -.918E-03 -.916E-03
   0.247E+01 0.145E+03 0.503E+02   -.235E+01 -.143E+03 -.519E+02   -.721E-01 -.142E+01 0.146E+01   0.250E-03 0.107E-02 0.126E-02
   0.242E+01 -.133E+03 0.373E+02   -.243E+01 0.132E+03 -.388E+02   0.316E-01 0.141E+01 0.151E+01   0.488E-03 -.680E-03 0.119E-02
   0.757E+00 0.146E+03 -.436E+02   -.771E+00 -.145E+03 0.450E+02   0.500E-01 -.123E+01 -.140E+01   0.464E-03 0.121E-02 -.105E-02
   0.113E+00 0.103E+03 0.737E+00   -.907E-01 -.103E+03 -.107E+01   0.154E-03 0.351E+00 0.348E+00   0.630E-04 0.542E-03 -.198E-03
   0.253E+00 -.869E+02 -.264E+01   -.247E+00 0.873E+02 0.300E+01   0.580E-02 -.418E+00 -.326E+00   0.166E-03 -.642E-03 0.396E-04
   0.677E-01 0.105E+03 -.660E+01   -.394E-01 -.105E+03 0.690E+01   -.771E-02 0.298E+00 -.282E+00   0.280E-04 0.752E-03 -.174E-03
   -.579E+00 -.889E+02 0.663E+01   0.584E+00 0.892E+02 -.700E+01   0.180E-01 -.347E+00 0.340E+00   0.695E-04 -.422E-03 -.717E-04
   -.369E-01 -.555E+02 -.133E+01   0.401E-01 0.553E+02 0.147E+01   -.431E-02 0.219E+00 -.136E+00   0.314E-04 -.395E-03 0.713E-04
   -.169E+00 0.687E+02 -.131E+00   0.160E+00 -.685E+02 -.186E-01   -.345E-02 -.203E+00 0.135E+00   0.405E-04 0.368E-03 -.672E-04
   -.136E+00 -.566E+02 -.332E+01   0.117E+00 0.564E+02 0.316E+01   0.750E-02 0.224E+00 0.148E+00   -.561E-05 -.399E-03 -.105E-04
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 -----------------------------------------------------------------------------------------------
   0.444E+03 -.588E-01 -.277E+01   0.284E-12 0.270E-12 0.128E-12   -.444E+03 0.151E+00 0.281E+01   0.197E+00 0.242E-01 0.263E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001642     -0.005374      0.050462
      0.00000     12.39458      3.05075        -0.002761      0.017883     -0.051254
      1.93346     10.46111      5.78509        -0.003605     -0.019469     -0.051946
      1.93346     12.39458      1.68358        -0.002568      0.020164      0.049127
      0.02590     18.27576      4.41065        -0.007656      0.049636      0.022870
      0.02511      4.58025      3.05249        -0.031105     -0.124894     -0.004128
      1.96697     18.26344      5.79773        -0.100588      0.005804     -0.111817
      1.96309      4.58783      1.66518        -0.035328      0.049949      0.214522
     -0.01483      6.57703      4.40332         0.003878     -0.121122      0.019750
     -0.00854     16.27582      3.06842        -0.002697      0.113802     -0.041050
      1.92419      6.57141      5.79815        -0.041270      0.025158      0.019545
      1.92343     16.28077      1.66471        -0.029745     -0.011212     -0.002393
      0.00000     14.32804      4.41792        -0.010230      0.030803      0.042611
      0.00000      8.52765      3.05075        -0.018787     -0.043004     -0.034503
      1.93346     14.32804      5.78509        -0.003430      0.060539     -0.014212
      1.93346      8.52765      1.68358        -0.003667     -0.082100      0.003953
      0.00000     10.46111      9.88659        -0.003824     -0.019771      0.049001
      0.00000     12.39458      8.51942        -0.001570      0.020305     -0.048723
      1.93346     10.46111     11.25376        -0.003011     -0.018770     -0.045897
      1.93346     12.39458      7.15225        -0.002859      0.020058      0.046585
      0.02364     18.27909      9.86696        -0.005243      0.088132      0.057069
      0.01605      4.57350      8.53590         0.008510     -0.006851     -0.108615
      1.95688     18.27586     11.26452        -0.029652      0.040936     -0.052098
      1.94885      4.57831      7.13509        -0.024120      0.005807      0.148767
     -0.01088      6.57294      9.87072         0.003563     -0.028603      0.008008
     -0.00802     16.28455      8.53232         0.000291     -0.009625      0.008052
      1.92347      6.57258     11.27070        -0.009113     -0.013683     -0.002103
      1.92912     16.28172      7.13994        -0.007226     -0.058050     -0.013457
      0.00000     14.32804      9.88659        -0.012295      0.076125      0.008725
      0.00000      8.52765      8.51942        -0.011901     -0.063420     -0.016328
      1.93346     14.32804     11.25376        -0.008305      0.067074     -0.016603
      1.93346      8.52765      7.15225        -0.007761     -0.067641      0.009817
      0.00000     10.46111     15.35526        -0.004192     -0.021688      0.058647
      0.00000     12.39458     13.98809        -0.003734      0.023437     -0.050146
      1.93346     10.46111      0.31642        -0.004224     -0.008219     -0.054746
      1.93346     12.39458     12.62092        -0.003279      0.015261      0.056102
      0.01661     18.27106     15.33747        -0.008793      0.104913      0.034876
      0.01376      4.57419     14.00358        -0.000302     -0.077696     -0.092405
      1.94933     18.27306      0.32665        -0.004413      0.044988     -0.053862
      1.94822      4.57313     12.60449         0.017783     -0.022480      0.093563
     -0.01004      6.56916     15.34147         0.008649     -0.001311     -0.020268
     -0.00965     16.28200     13.99890         0.006663     -0.017588      0.020020
      1.92827      6.57158      0.32664        -0.011646      0.043045      0.013056
      1.92616     16.28283     12.60636         0.004838     -0.002164     -0.040046
      0.00000     14.32804     15.35526        -0.013164      0.060464      0.011430
      0.00000      8.52765     13.98809        -0.012788     -0.078700     -0.006374
      1.93346     14.32804      0.31642        -0.012355      0.057909     -0.051191
      1.93346      8.52765     12.62092        -0.012434     -0.068915      0.037434
      3.86693     10.46111      4.41792        -0.004260     -0.006572      0.044312
      3.86693     12.39458      3.05075        -0.002490      0.017559     -0.043906
      5.80039     10.46111      5.78509        -0.004805     -0.023051     -0.058302
      5.80039     12.39458      1.68358        -0.003355      0.023018      0.051394
      3.87989     18.25400      4.38122         0.053387      0.148595      0.112773
      3.88097      4.58802      3.08066         0.017677     -0.053345     -0.159978
      5.80703     18.27725      5.78654         0.074407      0.079584     -0.012964
      5.80566      4.56725      1.67209         0.092220     -0.049471      0.027288
      3.85695      6.57391      4.40719         0.006796      0.065745     -0.006267
      3.85568     16.27615      3.05494         0.016380     -0.103713     -0.000938
      5.78541      6.56136      5.80589         0.054508      0.030406      0.024507
      5.79008     16.28585      1.66610         0.055517     -0.017963     -0.019038
      3.86693     14.32804      4.41792        -0.011750      0.064152     -0.001019
      3.86693      8.52765      3.05075        -0.005707     -0.060485     -0.005147
      5.80039     14.32804      5.78509        -0.009809      0.080562     -0.012289
      5.80039      8.52765      1.68358        -0.013337     -0.085466      0.003507
      3.86693     10.46111      9.88659        -0.004295     -0.021530      0.047367
      3.86693     12.39458      8.51942        -0.003857      0.018782     -0.044555
      5.80039     10.46111     11.25376        -0.002428     -0.021082     -0.048756
      5.80039     12.39458      7.15225        -0.003721      0.021551      0.051642
      3.88440     18.27338      9.86063         0.022477      0.078962      0.062111
      3.87550      4.57806      8.54261         0.049897     -0.070549     -0.093665
      5.81719     18.28899     11.25990         0.017894      0.042972      0.003699
      5.81013      4.55991      7.14190         0.035864     -0.081092      0.027548
      3.85387      6.57398      9.87096         0.021771      0.005887      0.012899
      3.86145     16.28216      8.53253         0.011414     -0.063947      0.028332
      5.78791      6.56984     11.26858         0.020092     -0.005157      0.013354
      5.79207     16.28859      7.13349         0.021989     -0.035059     -0.031243
      3.86693     14.32804      9.88659        -0.001575      0.060166      0.009432
      3.86693      8.52765      8.51942        -0.012790     -0.053225     -0.014481
      5.80039     14.32804     11.25376        -0.011461      0.077844     -0.014551
      5.80039      8.52765      7.15225        -0.014409     -0.102212      0.005926
      3.86693     10.46111     15.35526        -0.003201     -0.022049      0.057278
      3.86693     12.39458     13.98809        -0.003514      0.023438     -0.048485
      5.80039     10.46111      0.31642        -0.003009     -0.011365     -0.058320
      5.80039     12.39458     12.62092        -0.001404      0.018648      0.060283
      3.88171     18.26845     15.33544         0.027277      0.097322      0.054320
      3.88089      4.57780     14.00646         0.017306     -0.079663     -0.100889
      5.81684     18.28263      0.32773         0.012338      0.077001      0.005807
      5.81250      4.56819     12.60242         0.041971     -0.037538      0.059119
      3.86095      6.57016     15.33981        -0.002915      0.040770     -0.033700
      3.86056     16.28098     13.99880         0.004056     -0.036743      0.025018
      5.78983      6.56637      0.33333         0.024217      0.000862      0.045811
      5.79168     16.28955     12.59934         0.017005     -0.017683     -0.037394
      3.86693     14.32804     15.35526        -0.001767      0.055456      0.011143
      3.86693      8.52765     13.98809        -0.001564     -0.067390     -0.011292
      5.80039     14.32804      0.31642        -0.009743      0.084395     -0.029491
      5.80039      8.52765     12.62092        -0.014894     -0.084765      0.022444
      7.38485     24.94449      8.61466         0.024105     -0.033267      0.348295
      0.12764      3.22537      4.09093        -0.053139      0.323067     -0.101417
      2.04314      3.25538      0.62415        -0.335518      0.075260     -0.373719
      0.10299      3.24990      9.59786        -0.178027      0.199418      0.150045
      2.01605      3.25652      6.07340        -0.123422      0.197650     -0.158504
      0.08449      3.24413     15.05990        -0.097441      0.223203      0.158221
      2.02003      3.25139     11.53841        -0.091119      0.266201     -0.077215
      3.94644      3.26784      4.14235        -0.157959      0.192788      0.220079
      5.86746      3.24001      0.61228        -0.096228      0.284374     -0.122595
      3.94712      3.25705      9.60902        -0.101444      0.247735      0.110842
      5.87134      3.23223      6.08468        -0.111074      0.301220     -0.165404
      3.95344      3.25990     15.07792        -0.162545      0.235185      0.130856
      5.88135      3.24381     11.53748        -0.080512      0.286870     -0.083804
      0.11609     19.61153      3.35576        -0.148334     -0.261336     -0.009145
      2.04520     19.58743      6.85585        -0.033721     -0.158942      0.088250
      0.11065     19.60659      8.80413        -0.118818     -0.223066     -0.039953
      2.02817     19.59976     12.32786        -0.081812     -0.232862      0.077918
      0.08679     19.59610     14.27411        -0.063384     -0.249290     -0.091727
      2.01550     19.59736      1.38985        -0.084956     -0.253027      0.050946
      3.94545     19.57575      3.31782        -0.091401     -0.215123     -0.120579
      5.85833     19.60372      6.84493        -0.063057     -0.251827      0.156399
      3.95805     19.58088      8.77812        -0.139999     -0.222595     -0.123252
      5.88338     19.60716     12.33355        -0.088803     -0.277774      0.067314
      3.95135     19.58580     14.26330        -0.089976     -0.242594     -0.104350
      5.88364     19.60937      1.38929        -0.076612     -0.300743      0.083516
      7.08007      3.10445      4.69389         0.003714     -0.004327      0.102916
      1.27240      3.18517     -0.02608         0.281085     -0.047389      0.184375
      7.07624      3.18693     10.25551         0.142917     -0.055116     -0.107974
      1.25917      3.21093      5.40915         0.153943     -0.089168      0.094348
      7.05756      3.18560     15.71443         0.134739     -0.058083     -0.081997
      1.27271      3.21840     10.86272         0.088378     -0.106953      0.095258
      3.20077      3.23080      4.82599         0.163875     -0.101257     -0.196831
      5.12658      3.21389     -0.07327         0.115106     -0.095215      0.152972
      3.20255      3.21779     10.28894         0.096595     -0.094083     -0.132347
      5.14172      3.22910      5.38740         0.096471     -0.133230      0.190946
      3.20346      3.22180     15.75341         0.153671     -0.088819     -0.161336
      5.13476      3.21681     10.86084         0.085066     -0.108707      0.101654
      7.07447     19.69686      2.72796         0.102654      0.031192     -0.002666
      1.29295     19.64663      7.51834         0.026165      0.076025     -0.042925
      7.07729     19.68517      8.16507         0.088396      0.029688      0.016483
      1.27513     19.64877     12.99293         0.077299      0.073160     -0.073477
      7.06991     19.63879     13.60576         0.085761      0.091739      0.079930
      1.25804     19.64142      2.05131         0.117558      0.088897     -0.055057
      3.19953     19.61655      2.63914         0.095082      0.096890      0.134193
      5.12760     19.61021      7.54333         0.117493      0.120014     -0.168372
      3.21828     19.61146      8.08711         0.116718      0.100701      0.204207
      5.14112     19.63136     13.01649         0.082017      0.101063     -0.134013
      3.20710     19.61967     13.58309         0.093992      0.103779      0.131584
      5.14230     19.62853      2.07088         0.057899      0.109079     -0.121211
      6.47391     27.03153     10.42276         0.068600      0.074572     -0.107944
      5.52686     26.04562     11.54989        -0.242909      0.131077      0.099399
      7.26469     26.24300     11.80585         0.145514     -0.013434      0.108681
      7.06659     23.43641     11.70302         0.118881     -0.010735      0.056436
      5.37931     23.91079     11.48546        -0.235993     -0.113836      0.064435
      6.16004     22.87614     10.28059         0.049860     -0.147347     -0.179807
      6.21478     27.16937      7.17212         0.034446     -0.112599     -0.077678
      6.59932     26.46319      5.58464         0.206685      0.008556     -0.305745
      4.97519     26.26266      6.26043        -0.049101      0.127239      0.040856
      4.83150     24.10462      6.19359        -0.084400     -0.123236      0.034581
      6.41603     23.73306      5.49790         0.177549     -0.017511     -0.253621
      5.93435     22.98574      7.03838         0.056102      0.051028     -0.029941
      0.53278     26.15884      8.59384        -0.122735     -0.068498     -0.000992
      0.39118     23.64187      8.50458        -0.128438      0.084343      0.003901
      6.68605     24.92949     10.22212         0.171242      0.093514     -0.489442
      6.43058     25.05102      7.17517        -0.198549      0.067787     -0.263701
      6.49074     26.11917     11.02958         0.050329      0.041808     -0.142470
      6.31859     23.73022     10.94384         0.041248     -0.060263      0.053502
      6.04892     26.29639      6.51725        -0.052820      0.106083      0.583126
      5.88940     23.91227      6.44432        -0.042200     -0.121354      0.444276
 -----------------------------------------------------------------------------------
    total drift:                                0.079081      0.116292      0.073316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.4163913713 eV

  energy  without entropy=     -902.4996380128  energy(sigma->0) =     -902.44414025
 
 d Force = 0.7378435E-04[-0.322E-05, 0.151E-03]  d Energy = 0.8452692E-04-0.107E-04
 d Force = 0.2615206E+01[ 0.261E+01, 0.262E+01]  d Ewald  = 0.2615206E+01 0.592E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1875368E-01  (-0.3711694E+01)
 number of electron     596.0000113 magnetization 
 augmentation part       -4.7828159 magnetization 

  free energy =  -0.902397642707E+03  energy without entropy=  -0.902482820200E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1137332E+00  (-0.1254946E+00)
 number of electron     596.0000114 magnetization 
 augmentation part       -4.7339229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7658
  0.7658

  free energy =  -0.902511375920E+03  energy without entropy=  -0.902601636178E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.5087024E-02  (-0.2010778E-02)
 number of electron     596.0000114 magnetization 
 augmentation part       -4.7455997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0535
  1.0535  1.0535

  free energy =  -0.902506288895E+03  energy without entropy=  -0.902586129959E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.9888115E-03  (-0.1262481E-02)
 number of electron     596.0000114 magnetization 
 augmentation part       -4.7411842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0487
  1.5942  1.1762  0.3758

  free energy =  -0.902507277707E+03  energy without entropy=  -0.902610890526E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.4231365E-02  (-0.8339112E-03)
 number of electron     596.0000114 magnetization 
 augmentation part       -4.7456277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0579
  1.9923  0.9139  0.9139  0.4117

  free energy =  -0.902503046342E+03  energy without entropy=  -0.902593084184E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2305962E-03  (-0.3286579E-03)
 number of electron     596.0000114 magnetization 
 augmentation part       -4.7549617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0397
  2.0774  1.0621  1.0621  0.5561  0.4410

  free energy =  -0.902503276938E+03  energy without entropy=  -0.902589256262E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.1182862E-04  (-0.8639354E-04)
 number of electron     596.0000114 magnetization 
 augmentation part       -4.7534498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0440
  2.3448  1.0051  1.0051  0.4205  0.7444  0.7444

  free energy =  -0.902503288767E+03  energy without entropy=  -0.902589823393E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8188566E-05  (-0.9589339E-05)
 number of electron     596.0000114 magnetization 
 augmentation part       -4.7534498 magnetization 

  free energy =  -0.902503296956E+03  energy without entropy=  -0.902588973950E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6680       2 -87.6675       3 -87.6639       4 -87.6666       5 -88.0458
       6 -88.0545       7 -88.0342       8 -88.0286       9 -87.6581      10 -87.6529
      11 -87.6480      12 -87.6472      13 -87.6779      14 -87.6826      15 -87.6766
      16 -87.6820      17 -87.6651      18 -87.6665      19 -87.6648      20 -87.6646
      21 -88.0563      22 -88.0357      23 -88.0470      24 -88.0314      25 -87.6486
      26 -87.6595      27 -87.6488      28 -87.6497      29 -87.6795      30 -87.6736
      31 -87.6770      32 -87.6729      33 -87.6653      34 -87.6635      35 -87.6665
      36 -87.6652      37 -88.0296      38 -88.0382      39 -88.0361      40 -88.0371
      41 -87.6552      42 -87.6515      43 -87.6498      44 -87.6546      45 -87.6743
      46 -87.6765      47 -87.6744      48 -87.6749      49 -87.6631      50 -87.6627
      51 -87.6673      52 -87.6664      53 -88.0207      54 -88.0268      55 -88.0231
      56 -88.0371      57 -87.6422      58 -87.6372      59 -87.6496      60 -87.6470
      61 -87.6743      62 -87.6762      63 -87.6765      64 -87.6781      65 -87.6631
      66 -87.6641      67 -87.6651      68 -87.6676      69 -88.0442      70 -88.0255
      71 -88.0536      72 -88.0200      73 -87.6438      74 -87.6486      75 -87.6480
      76 -87.6512      77 -87.6735      78 -87.6713      79 -87.6755      80 -87.6748
      81 -87.6647      82 -87.6640      83 -87.6664      84 -87.6663      85 -88.0324
      86 -88.0398      87 -88.0272      88 -88.0364      89 -87.6481      90 -87.6490
      91 -87.6529      92 -87.6569      93 -87.6745      94 -87.6730      95 -87.6733
      96 -87.6740      97 -86.2958      98 -74.9195      99 -74.8624     100 -74.8427
     101 -74.8402     102 -74.8222     103 -74.8144     104 -74.8234     105 -74.7841
     106 -74.8088     107 -74.7317     108 -74.8330     109 -74.8021     110 -74.8707
     111 -74.8529     112 -74.8682     113 -74.8369     114 -74.8147     115 -74.8352
     116 -74.8103     117 -74.7469     118 -74.8238     119 -74.8146     120 -74.8170
     121 -74.7682     122 -38.4063     123 -38.2085     124 -38.1881     125 -38.1752
     126 -38.2408     127 -38.1340     128 -38.1232     129 -38.0981     130 -38.1529
     131 -38.0901     132 -38.1890     133 -38.1330     134 -38.2951     135 -38.1953
     136 -38.2920     137 -38.1779     138 -38.1920     139 -38.1828     140 -38.1449
     141 -38.0724     142 -38.1132     143 -38.1342     144 -38.1737     145 -38.1326
     146 -34.9706     147 -34.7982     148 -34.6291     149 -34.6014     150 -34.7831
     151 -34.9776     152 -34.9780     153 -34.6833     154 -34.8178     155 -34.8015
     156 -34.6640     157 -34.9722     158 -33.4188     159 -33.4161     160 -66.0094
     161 -66.0215     162 -52.1072     163 -52.1063     164 -52.1165     165 -52.1094
 
 
 
 E-fermi :   2.2579     XC(G=0):  -6.8241     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5029      2.00000
      2     -19.4947      2.00000
      3     -19.4756      2.00000
      4     -19.4712      2.00000
      5     -19.4675      2.00000
      6     -19.4630      2.00000
      7     -19.0603      2.00000
      8     -19.0310      2.00000
      9     -19.0288      2.00000
     10     -19.0142      2.00000
     11     -19.0064      2.00000
     12     -19.0058      2.00000
     13     -18.9984      2.00000
     14     -18.9924      2.00000
     15     -18.9821      2.00000
     16     -18.9814      2.00000
     17     -18.9755      2.00000
     18     -18.9543      2.00000
     19     -18.5887      2.00000
     20     -18.5822      2.00000
     21     -18.5761      2.00000
     22     -18.5706      2.00000
     23     -18.5362      2.00000
     24     -18.5352      2.00000
     25     -15.4265      2.00000
     26     -15.2072      2.00000
     27     -10.4355      2.00000
     28     -10.3827      2.00000
     29     -10.2385      2.00000
     30      -9.8782      2.00000
     31      -9.7699      2.00000
     32      -9.7682      2.00000
     33      -9.4317      2.00000
     34      -9.4281      2.00000
     35      -9.4184      2.00000
     36      -9.0185      2.00000
     37      -9.0123      2.00000
     38      -8.9122      2.00000
     39      -8.8393      2.00000
     40      -8.6069      2.00000
     41      -8.5972      2.00000
     42      -8.4008      2.00000
     43      -8.3996      2.00000
     44      -8.3403      2.00000
     45      -8.2609      2.00000
     46      -8.2577      2.00000
     47      -8.2571      2.00000
     48      -8.2522      2.00000
     49      -8.1762      2.00000
     50      -8.1121      2.00000
     51      -8.1115      2.00000
     52      -8.1112      2.00000
     53      -8.1069      2.00000
     54      -8.1004      2.00000
     55      -8.0986      2.00000
     56      -8.0208      2.00000
     57      -8.0179      2.00000
     58      -8.0150      2.00000
     59      -7.9976      2.00000
     60      -7.9952      2.00000
     61      -7.9915      2.00000
     62      -7.9754      2.00000
     63      -7.9694      2.00000
     64      -7.8098      2.00000
     65      -7.8053      2.00000
     66      -7.7935      2.00000
     67      -7.7889      2.00000
     68      -7.7739      2.00000
     69      -7.7478      2.00000
     70      -7.6823      2.00000
     71      -7.4251      2.00000
     72      -7.4084      2.00000
     73      -7.3874      2.00000
     74      -7.3842      2.00000
     75      -7.3812      2.00000
     76      -7.3792      2.00000
     77      -7.1712      2.00000
     78      -7.1609      2.00000
     79      -7.1539      2.00000
     80      -7.1447      2.00000
     81      -6.9874      2.00000
     82      -6.9651      2.00000
     83      -6.9567      2.00000
     84      -6.8719      2.00000
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    282       0.0065      2.00000
    283       0.0890      2.00000
    284       0.0914      2.00000
    285       0.0968      2.00000
    286       0.1005      2.00000
    287       0.4148      2.00000
    288       0.4158      2.00000
    289       0.4173      2.00000
    290       0.4206      2.00000
    291       0.5867      2.00000
    292       0.5880      2.00000
    293       0.5891      2.00000
    294       0.5910      2.00000
    295       0.6179      2.00000
    296       0.6206      2.00000
    297       1.7082      2.00071
    298       2.0993      1.97626
    299       2.5036     -0.07091
    300       2.5053     -0.07087
    301       2.7709     -0.00172
    302       2.7712     -0.00171
    303       3.0033     -0.00000
    304       3.0073     -0.00000
    305       3.2782     -0.00000
    306       3.2837     -0.00000
    307       3.3239     -0.00000
    308       3.3253     -0.00000
    309       3.3277     -0.00000
    310       3.3288     -0.00000
    311       3.4095     -0.00000
    312       3.4104     -0.00000
    313       3.4109     -0.00000
    314       3.4115     -0.00000
    315       3.6124     -0.00000
    316       3.6147     -0.00000
    317       3.6332     -0.00000
    318       3.6352     -0.00000
    319       3.6362     -0.00000
    320       3.6394     -0.00000
    321       3.6434     -0.00000
    322       3.6476     -0.00000
    323       3.6509     -0.00000
    324       3.6531     -0.00000
    325       3.7642     -0.00000
    326       3.7713     -0.00000
    327       3.7724     -0.00000
    328       3.7729     -0.00000
    329       4.0563     -0.00000
    330       4.0585     -0.00000
    331       4.0596     -0.00000
    332       4.0604     -0.00000
    333       4.0886     -0.00000
    334       4.0953     -0.00000
    335       4.2007     -0.00000
    336       4.2014     -0.00000
    337       4.2154     -0.00000
    338       4.2158     -0.00000
    339       4.3739     -0.00000
    340       4.3783     -0.00000
    341       4.3821     -0.00000
    342       4.3838     -0.00000
    343       4.4715     -0.00000
    344       4.4726     -0.00000
    345       4.4733     -0.00000
    346       4.4739     -0.00000
    347       4.4774     -0.00000
    348       4.4837     -0.00000
    349       4.5181     -0.00000
    350       4.5205     -0.00000
    351       4.5253     -0.00000
    352       4.5260     -0.00000
    353       4.5290     -0.00000
    354       4.5362     -0.00000
    355       4.7939     -0.00000
    356       4.7976     -0.00000
    357       4.8018     -0.00000
    358       4.8033     -0.00000
    359       4.9427     -0.00000
    360       4.9472     -0.00000
    361       4.9721     -0.00000
    362       4.9734     -0.00000
    363       4.9752     -0.00000
    364       4.9766     -0.00000
    365       4.9789     -0.00000
    366       4.9818     -0.00000
    367       5.0855     -0.00000
    368       5.0879     -0.00000
    369       5.0940     -0.00000
    370       5.0966     -0.00000
    371       5.0984     -0.00000
    372       5.1025     -0.00000
    373       5.2707     -0.00000
    374       5.2731     -0.00000
    375       5.3569     -0.00000
    376       5.3609     -0.00000
    377       5.3624     -0.00000
    378       5.3660     -0.00000
    379       5.3999     -0.00000
    380       5.4045     -0.00000
    381       5.4063     -0.00000
    382       5.4096     -0.00000
    383       5.6492     -0.00000
    384       5.6516     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.934  26.419  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.419  36.868  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
 -0.000  -0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.934
 -0.000  -0.000   7.934   0.000  -0.000  14.803   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.803  -0.000
 -0.000  -0.000  -0.000  -0.000   7.934  -0.000  -0.000  14.802
 total augmentation occupancy for first ion, spin component:           1
  5.521  -2.059   0.001  -0.003  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.001   0.000   0.000  -0.000  -0.000
  0.001   0.002   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.891   0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000   0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22782.01895-32875.36323 23209.85278    58.10136   -61.75171    98.03835
  Hartree 29671.66942-23743.81064 28982.87333    35.82231   -50.47260    68.65792
  E(xc)   -2172.11532 -2175.13684 -2168.84218     0.08738    -0.07544     0.09511
  Local  -59883.55163 49116.70247-59522.42719   -90.64296   108.95463  -164.24355
  n-local  2962.21334  2968.11240  2977.48297     0.65133     0.65072     0.76594
  augment  -398.23044  -385.58990  -398.01384    -0.13947     0.11350    -0.09838
  Kinetic  6766.71658  6799.03179  6600.24844    -3.87311     3.06289    -3.60897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -8.9280849    -33.7029551    -56.4746840      0.0068480      0.4820069     -0.3935823
  in kB       -3.9601983    -14.9494977    -25.0502710      0.0030375      0.2138020     -0.1745799
  external PRESSURE =     -14.6533223 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.444E-01 0.277E+02 0.164E+01   -.383E-01 -.276E+02 -.163E+01   -.681E-02 -.600E-01 0.414E-01   -.689E-04 -.216E-02 -.488E-03
   0.295E-01 -.161E+02 0.171E+01   -.289E-01 0.160E+02 -.171E+01   -.239E-02 0.658E-01 -.471E-01   -.561E-04 0.323E-02 0.385E-03
   0.506E-01 0.275E+02 0.151E+01   -.457E-01 -.275E+02 -.150E+01   -.761E-02 -.577E-01 -.610E-01   0.578E-04 -.218E-02 0.376E-03
   0.493E-01 -.164E+02 0.916E+00   -.443E-01 0.163E+02 -.913E+00   -.669E-02 0.724E-01 0.452E-01   0.578E-04 0.301E-02 -.471E-03
   0.267E+01 -.144E+03 -.344E+02   -.268E+01 0.143E+03 0.360E+02   -.202E-01 0.134E+01 -.159E+01   0.367E-04 0.193E-01 -.923E-03
   0.474E+01 0.157E+03 0.551E+02   -.469E+01 -.156E+03 -.569E+02   -.949E-01 -.131E+01 0.169E+01   -.284E-03 -.201E-01 0.350E-02
   0.336E+01 -.138E+03 0.637E+02   -.338E+01 0.136E+03 -.652E+02   -.369E-01 0.144E+01 0.147E+01   -.558E-03 0.197E-01 0.327E-02
   0.313E+01 0.160E+03 -.451E+02   -.317E+01 -.159E+03 0.467E+02   0.106E-01 -.135E+01 -.148E+01   -.610E-03 -.198E-01 -.395E-03
   0.960E+00 0.108E+03 0.668E+01   -.922E+00 -.108E+03 -.696E+01   -.306E-01 0.156E+00 0.311E+00   -.143E-03 -.149E-01 0.107E-02
   0.628E+00 -.992E+02 0.336E+01   -.594E+00 0.995E+02 -.301E+01   -.355E-01 -.198E+00 -.389E+00   -.871E-04 0.156E-01 0.852E-03
   0.106E+01 0.105E+03 0.100E+01   -.102E+01 -.105E+03 -.659E+00   -.709E-01 0.304E+00 -.352E+00   -.734E-03 -.147E-01 0.107E-02
   0.981E+00 -.101E+03 0.583E+01   -.922E+00 0.101E+03 -.619E+01   -.722E-01 -.263E+00 0.376E+00   -.660E-03 0.148E-01 0.344E-03
   0.625E-02 -.584E+02 0.374E+01   -.248E-01 0.583E+02 -.360E+01   0.915E-02 0.175E+00 -.102E+00   -.102E-03 0.920E-02 0.118E-02
   0.251E-03 0.714E+02 0.155E+01   -.296E-01 -.712E+02 -.170E+01   0.117E-01 -.217E+00 0.131E+00   -.148E-03 -.742E-02 -.262E-03
   0.132E+00 -.567E+02 0.285E+01   -.136E+00 0.566E+02 -.297E+01   -.646E-03 0.179E+00 0.979E-01   0.515E-04 0.995E-02 0.796E-03
   0.143E+00 0.717E+02 0.144E+01   -.140E+00 -.716E+02 -.129E+01   -.668E-02 -.230E+00 -.134E+00   0.593E-04 -.722E-02 -.902E-04
   0.184E-01 0.275E+02 -.787E+00   -.182E-01 -.274E+02 0.784E+00   -.316E-02 -.564E-01 0.513E-01   -.314E-04 -.207E-02 -.543E-04
   0.233E-01 -.144E+02 0.126E+00   -.181E-01 0.143E+02 -.122E+00   -.601E-02 0.684E-01 -.507E-01   -.790E-04 0.423E-02 0.517E-03
   0.299E-01 0.275E+02 -.140E+01   -.256E-01 -.275E+02 0.140E+01   -.656E-02 -.678E-01 -.457E-01   0.573E-04 -.213E-02 0.609E-03
   0.484E-01 -.145E+02 0.105E+01   -.455E-01 0.144E+02 -.106E+01   -.484E-02 0.658E-01 0.535E-01   0.575E-04 0.423E-02 -.220E-04
   0.140E+01 -.129E+03 -.563E+02   -.135E+01 0.127E+03 0.579E+02   -.638E-01 0.143E+01 -.152E+01   -.228E-03 0.200E-01 -.135E-02
   0.301E+01 0.145E+03 0.515E+02   -.299E+01 -.144E+03 -.531E+02   -.287E-01 -.134E+01 0.152E+01   0.140E-03 -.211E-01 0.153E-02
   0.158E+01 -.136E+03 0.387E+02   -.161E+01 0.135E+03 -.402E+02   0.147E-01 0.133E+01 0.143E+01   -.112E-04 0.215E-01 0.168E-02
   0.248E+01 0.147E+03 -.457E+02   -.252E+01 -.146E+03 0.472E+02   0.290E-01 -.131E+01 -.142E+01   -.205E-03 -.219E-01 -.173E-02
   0.452E+00 0.103E+03 0.871E+00   -.436E+00 -.103E+03 -.119E+01   -.972E-02 0.274E+00 0.351E+00   -.447E-04 -.150E-01 -.531E-03
   0.300E+00 -.880E+02 -.227E+01   -.268E+00 0.883E+02 0.259E+01   -.373E-01 -.301E+00 -.342E+00   -.219E-03 0.152E-01 -.126E-03
   0.558E+00 0.104E+03 -.668E+01   -.512E+00 -.104E+03 0.700E+01   -.498E-01 0.262E+00 -.346E+00   -.788E-04 -.144E-01 -.336E-03
   0.102E+01 -.887E+02 0.625E+01   -.969E+00 0.890E+02 -.664E+01   -.609E-01 -.362E+00 0.428E+00   -.349E-03 0.149E-01 0.766E-04
   -.446E-01 -.557E+02 -.117E+01   0.300E-01 0.555E+02 0.133E+01   0.389E-02 0.245E+00 -.154E+00   -.774E-04 0.977E-02 -.280E-03
   0.809E-02 0.688E+02 -.123E+00   -.239E-01 -.687E+02 -.256E-01   0.485E-02 -.204E+00 0.137E+00   -.549E-04 -.833E-02 -.719E-04
   0.274E-01 -.566E+02 -.319E+01   -.370E-01 0.564E+02 0.306E+01   0.165E-02 0.188E+00 0.110E+00   0.117E-03 0.952E-02 -.704E-03
   0.723E-01 0.690E+02 0.161E+01   -.794E-01 -.689E+02 -.147E+01   -.242E-02 -.197E+00 -.125E+00   -.412E-04 -.854E-02 0.131E-03
   0.195E-01 0.278E+02 -.935E+00   -.189E-01 -.278E+02 0.927E+00   -.389E-02 -.650E-01 0.661E-01   -.790E-04 -.222E-02 -.556E-03
   0.171E-01 -.159E+02 -.176E+01   -.159E-01 0.159E+02 0.177E+01   -.377E-02 0.547E-01 -.613E-01   -.491E-04 0.305E-02 0.192E-03
   0.434E-01 0.278E+02 -.363E-01   -.418E-01 -.278E+02 0.357E-01   -.513E-02 -.598E-01 -.519E-01   0.150E-05 -.222E-02 0.303E-05
   0.219E-01 -.154E+02 -.203E+01   -.215E-01 0.153E+02 0.203E+01   -.310E-02 0.697E-01 0.549E-01   0.138E-04 0.334E-02 -.463E-03
   0.203E+01 -.155E+03 -.597E+02   -.202E+01 0.154E+03 0.612E+02   -.168E-01 0.135E+01 -.141E+01   0.718E-04 0.218E-01 -.217E-02
   0.184E+01 0.159E+03 0.419E+02   -.184E+01 -.157E+03 -.435E+02   0.818E-02 -.132E+01 0.145E+01   -.264E-03 -.197E-01 -.235E-03
   0.231E+01 -.158E+03 0.500E+02   -.234E+01 0.157E+03 -.515E+02   0.311E-01 0.131E+01 0.143E+01   -.952E-04 0.225E-01 0.223E-02
   0.237E+01 0.155E+03 -.606E+02   -.238E+01 -.153E+03 0.621E+02   0.167E-01 -.133E+01 -.141E+01   0.193E-03 -.212E-01 -.424E-02
   0.323E+00 0.110E+03 0.441E+00   -.304E+00 -.111E+03 -.767E+00   -.114E-01 0.292E+00 0.334E+00   -.360E-03 -.125E-01 -.503E-03
   0.269E+00 -.973E+02 -.894E+01   -.244E+00 0.976E+02 0.932E+01   -.181E-01 -.341E+00 -.387E+00   -.190E-03 0.148E-01 -.945E-03
   0.969E+00 0.110E+03 -.237E+01   -.912E+00 -.110E+03 0.273E+01   -.685E-01 0.375E+00 -.377E+00   -.207E-03 -.122E-01 0.490E-03
   0.473E+00 -.943E+02 -.418E+01   -.431E+00 0.945E+02 0.385E+01   -.495E-01 -.257E+00 0.327E+00   -.648E-04 0.151E-01 -.182E-02
   -.685E-02 -.609E+02 -.160E+01   -.815E-02 0.607E+02 0.175E+01   0.263E-02 0.214E+00 -.132E+00   -.865E-04 0.828E-02 -.501E-03
   -.200E-01 0.713E+02 -.251E+01   0.102E-01 -.712E+02 0.235E+01   -.160E-02 -.240E+00 0.154E+00   -.685E-04 -.707E-02 -.163E-03
   0.314E-01 -.611E+02 -.339E+00   -.502E-01 0.610E+02 0.226E+00   0.408E-02 0.149E+00 0.633E-01   -.773E-04 0.829E-02 -.691E-04
   0.168E-01 0.703E+02 -.208E+01   -.313E-01 -.701E+02 0.221E+01   0.176E-02 -.188E+00 -.977E-01   0.667E-04 -.749E-02 -.320E-05
   -.429E-01 0.276E+02 0.162E+01   0.427E-01 -.276E+02 -.163E+01   -.346E-02 -.529E-01 0.556E-01   0.764E-04 -.230E-02 -.537E-03
   -.283E-01 -.160E+02 0.173E+01   0.321E-01 0.159E+02 -.170E+01   -.577E-02 0.545E-01 -.611E-01   0.692E-04 0.348E-02 0.471E-03
   -.522E-01 0.276E+02 0.151E+01   0.493E-01 -.276E+02 -.151E+01   -.121E-02 -.675E-01 -.564E-01   -.533E-04 -.222E-02 0.462E-03
   -.492E-01 -.164E+02 0.909E+00   0.474E-01 0.164E+02 -.910E+00   -.107E-02 0.677E-01 0.515E-01   -.526E-04 0.299E-02 -.533E-03
   0.242E+01 -.144E+03 -.363E+02   -.237E+01 0.143E+03 0.377E+02   -.856E-02 0.149E+01 -.130E+01   -.144E-03 0.197E-01 -.618E-03
   0.130E+01 0.158E+03 0.585E+02   -.128E+01 -.157E+03 -.599E+02   0.960E-02 -.140E+01 0.131E+01   0.225E-03 -.203E-01 0.350E-02
   0.647E+00 -.135E+03 0.656E+02   -.631E+00 0.134E+03 -.669E+02   0.287E-01 0.120E+01 0.125E+01   0.837E-03 0.181E-01 0.306E-02
   0.102E+01 0.162E+03 -.473E+02   -.104E+01 -.161E+03 0.486E+02   0.767E-01 -.121E+01 -.132E+01   0.754E-03 -.198E-01 -.120E-02
   -.157E+00 0.106E+03 0.668E+01   0.183E+00 -.106E+03 -.704E+01   -.185E-01 0.410E+00 0.384E+00   0.823E-04 -.134E-01 0.258E-03
   0.878E-01 -.973E+02 0.362E+01   -.566E-01 0.977E+02 -.322E+01   -.909E-02 -.454E+00 -.425E+00   0.694E-04 0.137E-01 0.144E-02
   -.555E+00 0.105E+03 0.738E+00   0.562E+00 -.106E+03 -.442E+00   0.285E-01 0.297E+00 -.301E+00   0.771E-03 -.147E-01 0.104E-02
   -.470E+00 -.101E+03 0.592E+01   0.459E+00 0.102E+03 -.627E+01   0.416E-01 -.293E+00 0.347E+00   0.687E-03 0.148E-01 0.393E-03
   -.145E+00 -.583E+02 0.364E+01   0.132E+00 0.581E+02 -.353E+01   0.205E-02 0.190E+00 -.973E-01   0.155E-03 0.948E-02 0.562E-03
   -.177E+00 0.710E+02 0.165E+01   0.172E+00 -.709E+02 -.178E+01   -.408E-03 -.194E+00 0.115E+00   0.162E-03 -.772E-02 0.159E-03
   -.190E+00 -.568E+02 0.276E+01   0.187E+00 0.567E+02 -.289E+01   -.386E-02 0.192E+00 0.114E+00   -.465E-04 0.100E-01 0.973E-03
   -.214E+00 0.719E+02 0.147E+01   0.205E+00 -.717E+02 -.132E+01   -.195E-02 -.223E+00 -.144E+00   -.167E-04 -.748E-02 -.353E-03
   -.205E-01 0.274E+02 -.801E+00   0.223E-01 -.274E+02 0.789E+00   -.560E-02 -.578E-01 0.572E-01   0.370E-04 -.214E-02 -.111E-03
   -.204E-01 -.143E+02 0.126E+00   0.202E-01 0.142E+02 -.111E+00   -.288E-02 0.588E-01 -.567E-01   0.783E-04 0.435E-02 0.596E-03
   -.268E-01 0.275E+02 -.139E+01   0.287E-01 -.275E+02 0.140E+01   -.385E-02 -.617E-01 -.502E-01   -.458E-04 -.214E-02 0.631E-03
   -.466E-01 -.145E+02 0.106E+01   0.470E-01 0.145E+02 -.106E+01   -.351E-02 0.678E-01 0.496E-01   -.471E-04 0.434E-02 -.132E-03
   0.419E+01 -.132E+03 -.592E+02   -.415E+01 0.130E+03 0.606E+02   -.369E-01 0.143E+01 -.132E+01   0.120E-03 0.204E-01 -.187E-02
   0.249E+01 0.146E+03 0.517E+02   -.239E+01 -.144E+03 -.532E+02   -.555E-01 -.139E+01 0.143E+01   -.129E-03 -.211E-01 0.162E-02
   0.272E+01 -.134E+03 0.389E+02   -.273E+01 0.133E+03 -.403E+02   0.162E-01 0.131E+01 0.140E+01   0.205E-03 0.210E-01 0.156E-02
   0.104E+01 0.147E+03 -.454E+02   -.105E+01 -.146E+03 0.467E+02   0.326E-01 -.112E+01 -.129E+01   0.282E-03 -.208E-01 -.145E-02
   0.126E+00 0.102E+03 0.829E+00   -.102E+00 -.103E+03 -.117E+01   -.543E-02 0.314E+00 0.377E+00   0.119E-03 -.147E-01 -.709E-03
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 -----------------------------------------------------------------------------------------------
   0.444E+03 0.277E+00 -.174E+01   -.490E-12 -.130E-11 -.270E-12   -.444E+03 -.193E+00 0.176E+01   0.747E-01 0.197E-01 0.340E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001272     -0.006984      0.050431
      0.00000     12.39458      3.05075        -0.002282      0.019375     -0.050927
      1.93346     10.46111      5.78509        -0.003093     -0.018719     -0.049889
      1.93346     12.39458      1.68358        -0.002009      0.020204      0.047307
      0.02490     18.28036      4.40961        -0.024375     -0.025432      0.050279
      0.02363      4.57353      3.05456        -0.043592      0.035354     -0.085811
      1.96338     18.26537      5.79594        -0.059873      0.021936     -0.057549
      1.96054      4.58546      1.66830        -0.029299     -0.000987      0.098536
     -0.01386      6.57349      4.40194         0.006704     -0.099322      0.028221
     -0.00761     16.27943      3.06935        -0.002524      0.079590     -0.043823
      1.92415      6.57176      5.80089        -0.026006      0.006206     -0.009609
      1.92358     16.28100      1.66262        -0.013882     -0.002630      0.020118
      0.00000     14.32804      4.41792        -0.009933      0.043592      0.029831
      0.00000      8.52765      3.05075        -0.018140     -0.055228     -0.023274
      1.93346     14.32804      5.78509        -0.004947      0.041957     -0.022900
      1.93346      8.52765      1.68358        -0.004331     -0.066490      0.008894
      0.00000     10.46111      9.88659        -0.003364     -0.020293      0.048135
      0.00000     12.39458      8.51942        -0.001266      0.020874     -0.047339
      1.93346     10.46111     11.25376        -0.002557     -0.018985     -0.043862
      1.93346     12.39458      7.15225        -0.002352      0.019637      0.045067
      0.02263     18.28447      9.86741        -0.020438      0.010540      0.058088
      0.01564      4.57036      8.53500        -0.005955      0.012145     -0.072530
      1.95523     18.27927     11.26443        -0.016265     -0.009438     -0.060433
      1.94784      4.57552      7.13743        -0.011933      0.035336      0.104792
     -0.00997      6.57168      9.86879         0.006297     -0.024814      0.027786
     -0.00692     16.28489      8.53437        -0.005759      0.002430     -0.017484
      1.92418      6.57201     11.27310        -0.004918     -0.018533     -0.026263
      1.92974     16.28047      7.13616        -0.009282     -0.035663      0.032088
      0.00000     14.32804      9.88659        -0.011245      0.070863      0.007575
      0.00000      8.52765      8.51942        -0.011409     -0.060425     -0.011782
      1.93346     14.32804     11.25376        -0.008233      0.056744     -0.018033
      1.93346      8.52765      7.15225        -0.009898     -0.056403      0.012660
      0.00000     10.46111     15.35526        -0.003769     -0.021804      0.057282
      0.00000     12.39458     13.98809        -0.003057      0.023976     -0.048881
      1.93346     10.46111      0.31642        -0.004010     -0.008199     -0.052842
      1.93346     12.39458     12.62092        -0.003083      0.015900      0.054236
      0.01561     18.27660     15.33663        -0.013380      0.012478      0.058350
      0.01343      4.56855     14.00328         0.001257     -0.006225     -0.076177
      1.94834     18.27681      0.32660        -0.003961     -0.025509     -0.078596
      1.94816      4.57012     12.60527         0.012650      0.016049      0.078833
     -0.00931      6.56866     15.33904         0.006981     -0.011995      0.007449
     -0.00889     16.28168     14.00183         0.006915      0.003455     -0.015414
      1.92900      6.57238      0.32981        -0.012130      0.018033     -0.020814
      1.92727     16.28304     12.60321        -0.007668      0.000757     -0.006030
      0.00000     14.32804     15.35526        -0.012877      0.048195      0.014030
      0.00000      8.52765     13.98809        -0.011818     -0.073212     -0.005563
      1.93346     14.32804      0.31642        -0.015165      0.050363     -0.049990
      1.93346      8.52765     12.62092        -0.013026     -0.060606      0.035336
      3.86693     10.46111      4.41792        -0.003996     -0.006405      0.041337
      3.86693     12.39458      3.05075        -0.002344      0.016923     -0.040404
      5.80039     10.46111      5.78509        -0.004547     -0.022678     -0.056438
      5.80039     12.39458      1.68358        -0.003406      0.023290      0.049608
      3.88072     18.26037      4.38290         0.041422      0.044563      0.096151
      3.88086      4.58378      3.07841         0.027864     -0.001819     -0.118827
      5.80926     18.28198      5.78901         0.045337     -0.002305     -0.044943
      5.80749      4.56347      1.67071         0.062630      0.054167      0.064996
      3.85769      6.57580      4.40414         0.006883      0.023092      0.026428
      3.85691     16.27329      3.05757         0.021729     -0.035198     -0.021211
      5.78725      6.56161      5.80847         0.035533      0.012819     -0.003941
      5.79254     16.28617      1.66387         0.031236     -0.012611      0.000714
      3.86693     14.32804      4.41792        -0.010628      0.040262      0.007033
      3.86693      8.52765      3.05075        -0.005621     -0.040121     -0.011413
      5.80039     14.32804      5.78509        -0.007437      0.066028     -0.019442
      5.80039      8.52765      1.68358        -0.011070     -0.071032      0.008666
      3.86693     10.46111      9.88659        -0.004189     -0.021006      0.044827
      3.86693     12.39458      8.51942        -0.003491      0.018358     -0.041842
      5.80039     10.46111     11.25376        -0.002355     -0.021330     -0.046910
      5.80039     12.39458      7.15225        -0.003505      0.021512      0.050133
      3.88446     18.27780      9.86072         0.011088     -0.006699      0.074024
      3.87661      4.57444      8.54213         0.043064     -0.019977     -0.077470
      5.81720     18.29245     11.26183         0.008785     -0.043579     -0.039551
      5.81108      4.55427      7.14044         0.020033      0.039986      0.060549
      3.85526      6.57432      9.86899         0.018892     -0.010902      0.036582
      3.86222     16.27995      8.53528         0.015927     -0.021313     -0.009952
      5.78930      6.56941     11.27123         0.017503     -0.010384     -0.009723
      5.79313     16.28765      7.13009         0.018800     -0.018692      0.008612
      3.86693     14.32804      9.88659        -0.001943      0.039040      0.016329
      3.86693      8.52765      8.51942        -0.011481     -0.044210     -0.015143
      5.80039     14.32804     11.25376        -0.009938      0.066762     -0.018169
      5.80039      8.52765      7.15225        -0.011566     -0.092895      0.008361
      3.86693     10.46111     15.35526        -0.002863     -0.021179      0.055271
      3.86693     12.39458     13.98809        -0.003266      0.022528     -0.046210
      5.80039     10.46111      0.31642        -0.002727     -0.011410     -0.056079
      5.80039     12.39458     12.62092        -0.001119      0.019221      0.058509
      3.88190     18.27300     15.33516         0.016258      0.029478      0.061991
      3.88120      4.57330     14.00588         0.013536      0.000944     -0.091644
      5.81667     18.28810      0.32989         0.004541     -0.033549     -0.051534
      5.81332      4.56427     12.60204         0.027543      0.038924      0.074210
      3.86150      6.57144     15.33668         0.006748      0.009152      0.005116
      3.86128     16.27960     14.00190         0.009869     -0.003818     -0.013968
      5.79107      6.56713      0.33666         0.014268     -0.008380      0.003423
      5.79292     16.28920     12.59634         0.007150     -0.012472      0.010353
      3.86693     14.32804     15.35526        -0.001890      0.040551      0.019219
      3.86693      8.52765     13.98809        -0.001933     -0.051424     -0.017647
      5.80039     14.32804      0.31642        -0.004570      0.078600     -0.029316
      5.80039      8.52765     12.62092        -0.012405     -0.076796      0.022610
      7.38181     24.94378      8.62006         0.093244     -0.003806      0.028191
      0.12591      3.23507      4.09727        -0.055877      0.126695     -0.002609
      2.04182      3.26162      0.61061        -0.179886      0.103143     -0.138187
      0.10299      3.25799      9.60869        -0.078136      0.138831      0.040639
      2.01695      3.26566      6.06267        -0.067441      0.129746     -0.070700
      0.08471      3.25327     15.07318         0.076497      0.150009     -0.028409
      2.02209      3.26239     11.52669        -0.040642      0.168944      0.001628
      3.94906      3.27808      4.15556        -0.032466      0.117010      0.069130
      5.87156      3.25349      0.59972        -0.062302      0.131348     -0.097080
      3.94849      3.26727      9.62203         0.060511      0.168916     -0.064820
      5.87453      3.24403      6.07056        -0.016456      0.161579     -0.098029
      3.95320      3.27051     15.09051         0.051881      0.141569     -0.066349
      5.88357      3.25559     11.52495        -0.003028      0.170124     -0.009138
      0.11418     19.60316      3.34727        -0.047224     -0.144209      0.026374
      2.04664     19.57949      6.86729        -0.040902     -0.124827      0.014554
      0.10943     19.59893      8.79472        -0.009544     -0.133126      0.034294
      2.02978     19.58978     12.33903        -0.051181     -0.137758      0.025976
      0.08853     19.58652     14.26125         0.057236     -0.144966      0.020438
      2.01687     19.58714      1.40068        -0.022031     -0.141560     -0.008270
      3.94744     19.56629      3.30414         0.042866     -0.129525      0.026937
      5.86363     19.59241      6.86008         0.026727     -0.131868      0.058295
      3.96021     19.56986      8.76560        -0.008120     -0.119863      0.020791
      5.88625     19.59529     12.34590        -0.022243     -0.148683      0.004611
      3.95288     19.57562     14.24957         0.083331     -0.154693      0.080592
      5.88577     19.59799      1.40300         0.022080     -0.165135      0.005009
      7.08228      3.10832      4.70618         0.002952      0.024792      0.081374
      1.27436      3.18599     -0.03561         0.135484     -0.025038      0.085392
      7.07779      3.18838     10.26368         0.050132     -0.028746     -0.048305
      1.26098      3.21121      5.40079         0.102746     -0.056094      0.063815
      7.06011      3.18628     15.72104        -0.032050     -0.038428      0.051931
      1.27242      3.21762     10.85629         0.038625     -0.069794      0.054306
      3.20286      3.22926      4.83133         0.037191     -0.064972     -0.096431
      5.12604      3.21199     -0.07857         0.080500     -0.050513      0.119176
      3.20392      3.21761     10.29333        -0.055533     -0.065492     -0.003123
      5.13809      3.22692      5.38418         0.028992     -0.094257      0.103947
      3.20570      3.22143     15.75772        -0.049872     -0.063574      0.005962
      5.13405      3.21565     10.85521         0.017433     -0.070757      0.040993
      7.07775     19.69452      2.71689         0.011478      0.008863     -0.044170
      1.29190     19.64686      7.52674         0.022776      0.045111     -0.044358
      7.07974     19.68303      8.15557        -0.014065      0.010032     -0.043372
      1.27508     19.64854     13.00057         0.043925      0.040587     -0.051381
      7.07156     19.63959     13.59926        -0.031218      0.064893     -0.014889
      1.26020     19.64126      2.05918         0.051343      0.059877     -0.008903
      3.20106     19.61816      2.63348        -0.034118      0.064539      0.030144
      5.12622     19.61316      7.54709         0.044906      0.080170     -0.080947
      3.21881     19.61329      8.08402        -0.016985      0.066783      0.083386
      5.14003     19.63284     13.02087         0.019148      0.064995     -0.071010
      3.20886     19.62106     13.57859        -0.072843      0.074824     -0.012018
      5.13975     19.62947      2.07490        -0.020712      0.079512     -0.030113
      6.48010     27.03565     10.41520         0.065585     -0.042324     -0.020191
      5.51980     26.05314     11.54808        -0.049193      0.113646     -0.029405
      7.26828     26.24141     11.80786        -0.026847     -0.045405     -0.063971
      7.07106     23.43659     11.70509        -0.047875      0.061938     -0.109404
      5.37094     23.90410     11.48334        -0.041662     -0.114938     -0.063251
      6.16565     22.87061     10.27171         0.072032      0.001355     -0.055171
      6.22174     27.16985      7.17605         0.028398     -0.070765     -0.029507
      6.60271     26.46256      5.58145         0.003976     -0.024661      0.001882
      4.97394     26.27042      6.26601        -0.092887      0.124347      0.046649
      4.82850     24.09657      6.19842        -0.088999     -0.119964      0.045767
      6.41949     23.73337      5.49490         0.002725      0.020543      0.021614
      5.94150     22.98302      7.04286         0.044596      0.056261     -0.017480
      0.52915     26.15917      8.59339        -0.116601     -0.074761      0.002584
      0.38700     23.64140      8.50384        -0.118734      0.077745      0.008249
      6.68639     24.93060     10.21348        -0.015316      0.030540     -0.088928
      6.42685     25.05157      7.17732        -0.178711      0.042561     -0.123832
      6.49022     26.11876     11.02366         0.064288      0.198111      0.029185
      6.31813     23.73056     10.93878         0.039514     -0.211931      0.147502
      6.04567     26.29826      6.52574         0.201830      0.084728      0.156950
      5.88678     23.91058      6.45171         0.151976     -0.134347      0.092701
 -----------------------------------------------------------------------------------
    total drift:                                0.067666      0.104236      0.052268


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.5032969556 eV

  energy  without entropy=     -902.5889739498  energy(sigma->0) =     -902.53185595
 
 d Force = 0.8665379E-01[ 0.448E-01, 0.128E+00]  d Energy = 0.8690558E-01-0.252E-03
 d Force =-0.1229486E+03[-0.123E+03,-0.123E+03]  d Ewald  =-0.1229508E+03 0.222E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.086906  1 .order   -0.086654   -0.128491   -0.044817
  (g-gl).g = 0.258E+00      g.g   = 0.259E+00  gl.gl    = 0.622E+00
 g(Force)  = 0.259E+00   g(Stress)= 0.000E+00 ortho     = 0.293E-03
 gamma     =   0.41536
 trial     =   0.49552
 opt step  =   0.75383  (harmonic =   0.76092) maximal distance =0.02304570
 next E    =  -902.515014   (d E  =  -0.09862)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1589035E-01  (-0.1010495E+01)
 number of electron     596.0000044 magnetization 
 augmentation part       -4.7483690 magnetization 

  free energy =  -0.902487398414E+03  energy without entropy=  -0.902574237707E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3072359E-01  (-0.3402258E-01)
 number of electron     596.0000044 magnetization 
 augmentation part       -4.7218029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  0.7725

  free energy =  -0.902518122006E+03  energy without entropy=  -0.902609050519E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1309494E-02  (-0.5604843E-03)
 number of electron     596.0000044 magnetization 
 augmentation part       -4.7280911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9343
  0.9343  0.9343

  free energy =  -0.902516812512E+03  energy without entropy=  -0.902600121728E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1789527E-03  (-0.3073144E-03)
 number of electron     596.0000044 magnetization 
 augmentation part       -4.7244186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0487
  1.6415  1.1512  0.3534

  free energy =  -0.902516991464E+03  energy without entropy=  -0.902614319479E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1163518E-02  (-0.2360974E-03)
 number of electron     596.0000044 magnetization 
 augmentation part       -4.7271295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0620
  2.0232  0.9872  0.8778  0.3600

  free energy =  -0.902515827946E+03  energy without entropy=  -0.902604592991E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1235297E-03  (-0.1041821E-03)
 number of electron     596.0000044 magnetization 
 augmentation part       -4.7312720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0082
  2.0814  0.9683  0.9683  0.3645  0.6587

  free energy =  -0.902515951476E+03  energy without entropy=  -0.902603772602E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.6658091E-05  (-0.2050958E-04)
 number of electron     596.0000044 magnetization 
 augmentation part       -4.7306417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0499
  2.3592  1.0337  1.0337  0.3622  0.7552  0.7552

  free energy =  -0.902515958134E+03  energy without entropy=  -0.902603966952E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1200101E-04  (-0.1993454E-05)
 number of electron     596.0000044 magnetization 
 augmentation part       -4.7305284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1284
  2.4275  1.2728  1.2728  0.3633  0.9035  0.9035  0.7554

  free energy =  -0.902515970135E+03  energy without entropy=  -0.902603643712E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   9)  ---------------------------------------



 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.1968504E-04  (-0.2410758E-05)
 number of electron     596.0000044 magnetization 
 augmentation part       -4.7302097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1604
  2.5931  1.4991  1.4991  0.3632  0.8332  0.8332  0.8314  0.8314

  free energy =  -0.902515989820E+03  energy without entropy=  -0.902603832651E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(  10)  ---------------------------------------



 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1535992E-04  (-0.9599851E-06)
 number of electron     596.0000044 magnetization 
 augmentation part       -4.7298660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1827
  2.5832  1.6330  1.6330  0.9376  0.9376  0.3632  0.9843  0.7865  0.7865

  free energy =  -0.902516005180E+03  energy without entropy=  -0.902603807756E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(  11)  ---------------------------------------



 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1412124E-04  (-0.8992772E-06)
 number of electron     596.0000044 magnetization 
 augmentation part       -4.7297326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1933
  2.6287  1.5417  1.5417  0.3632  1.1852  1.1852  0.9340  0.9340  0.8096  0.8096

  free energy =  -0.902516019301E+03  energy without entropy=  -0.902603838093E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(  12)  ---------------------------------------



 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.8791263E-05  (-0.2467959E-06)
 number of electron     596.0000044 magnetization 
 augmentation part       -4.7297326 magnetization 

  free energy =  -0.902516028092E+03  energy without entropy=  -0.902603788503E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6588       2 -87.6583       3 -87.6545       4 -87.6571       5 -88.0434
       6 -88.0498       7 -88.0316       8 -88.0270       9 -87.6489      10 -87.6450
      11 -87.6399      12 -87.6392      13 -87.6686      14 -87.6732      15 -87.6663
      16 -87.6716      17 -87.6558      18 -87.6570      19 -87.6553      20 -87.6551
      21 -88.0525      22 -88.0355      23 -88.0429      24 -88.0316      25 -87.6419
      26 -87.6502      27 -87.6415      28 -87.6410      29 -87.6694      30 -87.6642
      31 -87.6668      32 -87.6633      33 -87.6560      34 -87.6540      35 -87.6571
      36 -87.6558      37 -88.0286      38 -88.0372      39 -88.0343      40 -88.0349
      41 -87.6460      42 -87.6425      43 -87.6416      44 -87.6455      45 -87.6640
      46 -87.6666      47 -87.6647      48 -87.6653      49 -87.6533      50 -87.6530
      51 -87.6580      52 -87.6570      53 -88.0203      54 -88.0262      55 -88.0213
      56 -88.0328      57 -87.6337      58 -87.6285      59 -87.6406      60 -87.6383
      61 -87.6638      62 -87.6657      63 -87.6663      64 -87.6676      65 -87.6537
      66 -87.6544      67 -87.6559      68 -87.6581      69 -88.0417      70 -88.0267
      71 -88.0498      72 -88.0208      73 -87.6368      74 -87.6393      75 -87.6403
      76 -87.6413      77 -87.6630      78 -87.6621      79 -87.6654      80 -87.6651
      81 -87.6555      82 -87.6548      83 -87.6571      84 -87.6571      85 -88.0323
      86 -88.0394      87 -88.0262      88 -88.0351      89 -87.6393      90 -87.6403
      91 -87.6425      92 -87.6470      93 -87.6650      94 -87.6633      95 -87.6636
      96 -87.6645      97 -86.2793      98 -74.9316      99 -74.8481     100 -74.8423
     101 -74.8413     102 -74.8261     103 -74.8131     104 -74.8280     105 -74.7898
     106 -74.8144     107 -74.7458     108 -74.8414     109 -74.8073     110 -74.8761
     111 -74.8430     112 -74.8693     113 -74.8341     114 -74.8243     115 -74.8417
     116 -74.8170     117 -74.7540     118 -74.8287     119 -74.8203     120 -74.8259
     121 -74.7801     122 -38.4043     123 -38.2177     124 -38.1964     125 -38.1878
     126 -38.2693     127 -38.1356     128 -38.1460     129 -38.1031     130 -38.1802
     131 -38.1054     132 -38.2244     133 -38.1417     134 -38.3053     135 -38.1828
     136 -38.2983     137 -38.1754     138 -38.2134     139 -38.1981     140 -38.1709
     141 -38.0845     142 -38.1342     143 -38.1440     144 -38.2069     145 -38.1496
     146 -34.9561     147 -34.7740     148 -34.5982     149 -34.5766     150 -34.7638
     151 -34.9614     152 -34.9803     153 -34.6069     154 -34.8126     155 -34.7918
     156 -34.5966     157 -34.9682     158 -33.4033     159 -33.4067     160 -66.0251
     161 -66.0047     162 -52.1261     163 -52.1294     164 -52.1101     165 -52.1054
 
 
 
 E-fermi :   2.2654     XC(G=0):  -6.8236     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5257      2.00000
      2     -19.5167      2.00000
      3     -19.4989      2.00000
      4     -19.4945      2.00000
      5     -19.4893      2.00000
      6     -19.4864      2.00000
      7     -19.0809      2.00000
      8     -19.0484      2.00000
      9     -19.0462      2.00000
     10     -19.0384      2.00000
     11     -19.0298      2.00000
     12     -19.0200      2.00000
     13     -19.0107      2.00000
     14     -19.0036      2.00000
     15     -18.9970      2.00000
     16     -18.9928      2.00000
     17     -18.9801      2.00000
     18     -18.9712      2.00000
     19     -18.5976      2.00000
     20     -18.5931      2.00000
     21     -18.5824      2.00000
     22     -18.5770      2.00000
     23     -18.5420      2.00000
     24     -18.5416      2.00000
     25     -15.4270      2.00000
     26     -15.2000      2.00000
     27     -10.4200      2.00000
     28     -10.3662      2.00000
     29     -10.2293      2.00000
     30      -9.8697      2.00000
     31      -9.7607      2.00000
     32      -9.7591      2.00000
     33      -9.4234      2.00000
     34      -9.4201      2.00000
     35      -9.4145      2.00000
     36      -9.0153      2.00000
     37      -9.0092      2.00000
     38      -8.9155      2.00000
     39      -8.8275      2.00000
     40      -8.6095      2.00000
     41      -8.6009      2.00000
     42      -8.3912      2.00000
     43      -8.3905      2.00000
     44      -8.3438      2.00000
     45      -8.2580      2.00000
     46      -8.2545      2.00000
     47      -8.2505      2.00000
     48      -8.2450      2.00000
     49      -8.1605      2.00000
     50      -8.1125      2.00000
     51      -8.1080      2.00000
     52      -8.1048      2.00000
     53      -8.1041      2.00000
     54      -8.0989      2.00000
     55      -8.0967      2.00000
     56      -8.0228      2.00000
     57      -8.0126      2.00000
     58      -8.0107      2.00000
     59      -8.0093      2.00000
     60      -8.0062      2.00000
     61      -7.9969      2.00000
     62      -7.9866      2.00000
     63      -7.9794      2.00000
     64      -7.8223      2.00000
     65      -7.8175      2.00000
     66      -7.8035      2.00000
     67      -7.7992      2.00000
     68      -7.7891      2.00000
     69      -7.7586      2.00000
     70      -7.6785      2.00000
     71      -7.4362      2.00000
     72      -7.4165      2.00000
     73      -7.3885      2.00000
     74      -7.3853      2.00000
     75      -7.3812      2.00000
     76      -7.3791      2.00000
     77      -7.1951      2.00000
     78      -7.1858      2.00000
     79      -7.1808      2.00000
     80      -7.1714      2.00000
     81      -6.9970      2.00000
     82      -6.9890      2.00000
     83      -6.9763      2.00000
     84      -6.8719      2.00000
     85      -6.8643      2.00000
     86      -6.7619      2.00000
     87      -6.7604      2.00000
     88      -6.7601      2.00000
     89      -6.7591      2.00000
     90      -6.4543      2.00000
     91      -6.1892      2.00000
     92      -6.1807      2.00000
     93      -6.1602      2.00000
     94      -6.1593      2.00000
     95      -6.1232      2.00000
     96      -6.1023      2.00000
     97      -6.0997      2.00000
     98      -6.0465      2.00000
     99      -6.0444      2.00000
    100      -6.0404      2.00000
    101      -6.0379      2.00000
    102      -6.0082      2.00000
    103      -5.6584      2.00000
    104      -5.4869      2.00000
    105      -5.4703      2.00000
    106      -5.4206      2.00000
    107      -5.4111      2.00000
    108      -5.3878      2.00000
    109      -5.3863      2.00000
    110      -5.3836      2.00000
    111      -5.3830      2.00000
    112      -5.1237      2.00000
    113      -5.1235      2.00000
    114      -5.1228      2.00000
    115      -5.1227      2.00000
    116      -5.0687      2.00000
    117      -5.0155      2.00000
    118      -5.0151      2.00000
    119      -4.8704      2.00000
    120      -4.8644      2.00000
    121      -4.8623      2.00000
    122      -4.8495      2.00000
    123      -4.7101      2.00000
    124      -4.6722      2.00000
    125      -4.6628      2.00000
    126      -4.6594      2.00000
    127      -4.6534      2.00000
    128      -4.6447      2.00000
    129      -4.6369      2.00000
    130      -4.6334      2.00000
    131      -4.6269      2.00000
    132      -4.5150      2.00000
    133      -4.3877      2.00000
    134      -4.3766      2.00000
    135      -4.3514      2.00000
    136      -4.3496      2.00000
    137      -4.1886      2.00000
    138      -4.1519      2.00000
    139      -4.1507      2.00000
    140      -4.0840      2.00000
    141      -4.0809      2.00000
    142      -4.0179      2.00000
    143      -4.0091      2.00000
    144      -3.9057      2.00000
    145      -3.8234      2.00000
    146      -3.7502      2.00000
    147      -3.7475      2.00000
    148      -3.5988      2.00000
    149      -3.5971      2.00000
    150      -3.4159      2.00000
    151      -3.4117      2.00000
    152      -3.4013      2.00000
    153      -3.3886      2.00000
    154      -3.3861      2.00000
    155      -3.3789      2.00000
    156      -3.3738      2.00000
    157      -3.3638      2.00000
    158      -3.3490      2.00000
    159      -3.3464      2.00000
    160      -3.3378      2.00000
    161      -3.3350      2.00000
    162      -3.3330      2.00000
    163      -3.2178      2.00000
    164      -3.0919      2.00000
    165      -3.0841      2.00000
    166      -2.9257      2.00000
    167      -2.9145      2.00000
    168      -2.8511      2.00000
    169      -2.8469      2.00000
    170      -2.8367      2.00000
    171      -2.8280      2.00000
    172      -2.6705      2.00000
    173      -2.6623      2.00000
    174      -2.6497      2.00000
    175      -2.6443      2.00000
    176      -2.6245      2.00000
    177      -2.5534      2.00000
    178      -2.5304      2.00000
    179      -2.5144      2.00000
    180      -2.5083      2.00000
    181      -2.4425      2.00000
    182      -2.4380      2.00000
    183      -2.4224      2.00000
    184      -2.4217      2.00000
    185      -2.4185      2.00000
    186      -2.4150      2.00000
    187      -2.4107      2.00000
    188      -2.4074      2.00000
    189      -2.4039      2.00000
    190      -2.3631      2.00000
    191      -2.3287      2.00000
    192      -2.3245      2.00000
    193      -2.3226      2.00000
    194      -2.3141      2.00000
    195      -2.3097      2.00000
    196      -2.3039      2.00000
    197      -2.1301      2.00000
    198      -2.1243      2.00000
    199      -2.0866      2.00000
    200      -2.0852      2.00000
    201      -2.0647      2.00000
    202      -1.9827      2.00000
    203      -1.9803      2.00000
    204      -1.9791      2.00000
    205      -1.9761      2.00000
    206      -1.9301      2.00000
    207      -1.8753      2.00000
    208      -1.8718      2.00000
    209      -1.8682      2.00000
    210      -1.8676      2.00000
    211      -1.8251      2.00000
    212      -1.7553      2.00000
    213      -1.7509      2.00000
    214      -1.6873      2.00000
    215      -1.6805      2.00000
    216      -1.6432      2.00000
    217      -1.6223      2.00000
    218      -1.6136      2.00000
    219      -1.4445      2.00000
    220      -1.4407      2.00000
    221      -1.3724      2.00000
    222      -1.2945      2.00000
    223      -1.2901      2.00000
    224      -1.2886      2.00000
    225      -1.2581      2.00000
    226      -1.2578      2.00000
    227      -1.2149      2.00000
    228      -1.1018      2.00000
    229      -1.1011      2.00000
    230      -1.0975      2.00000
    231      -1.0943      2.00000
    232      -1.0914      2.00000
    233      -1.0897      2.00000
    234      -1.0564      2.00000
    235      -1.0537      2.00000
    236      -1.0516      2.00000
    237      -1.0495      2.00000
    238      -0.9181      2.00000
    239      -0.9119      2.00000
    240      -0.8921      2.00000
    241      -0.8868      2.00000
    242      -0.8676      2.00000
    243      -0.8595      2.00000
    244      -0.7985      2.00000
    245      -0.7973      2.00000
    246      -0.6276      2.00000
    247      -0.6135      2.00000
    248      -0.5008      2.00000
    249      -0.4997      2.00000
    250      -0.4764      2.00000
    251      -0.4749      2.00000
    252      -0.4477      2.00000
    253      -0.4461      2.00000
    254      -0.4454      2.00000
    255      -0.4421      2.00000
    256      -0.4047      2.00000
    257      -0.3590      2.00000
    258      -0.3524      2.00000
    259      -0.2836      2.00000
    260      -0.2813      2.00000
    261      -0.2509      2.00000
    262      -0.2474      2.00000
    263      -0.2436      2.00000
    264      -0.2408      2.00000
    265      -0.0801      2.00000
    266      -0.0776      2.00000
    267      -0.0225      2.00000
    268      -0.0035      2.00000
    269      -0.0001      2.00000
    270       0.0919      2.00000
    271       0.0944      2.00000
    272       0.0966      2.00000
    273       0.0978      2.00000
    274       0.1017      2.00000
    275       0.1517      2.00000
    276       0.1520      2.00000
    277       0.2802      2.00000
    278       0.2829      2.00000
    279       0.3467      2.00000
    280       0.3467      2.00000
    281       0.4327      2.00000
    282       0.4335      2.00000
    283       0.4923      2.00000
    284       0.4941      2.00000
    285       0.5008      2.00000
    286       0.5028      2.00000
    287       0.5801      2.00000
    288       0.6578      2.00000
    289       0.8156      2.00000
    290       0.8236      2.00000
    291       0.8266      2.00000
    292       0.8358      2.00000
    293       0.8913      2.00000
    294       1.0274      2.00000
    295       1.3256      2.00000
    296       1.4387      2.00000
    297       1.7124      2.00065
    298       2.0986      1.99650
    299       2.3242      0.52594
    300       2.4482     -0.02736
    301       2.4537     -0.03580
    302       2.5273     -0.06896
    303       2.5277     -0.06886
    304       2.5300     -0.06834
    305       2.5336     -0.06740
    306       2.6313     -0.02667
    307       2.7725     -0.00198
    308       2.9089     -0.00005
    309       2.9097     -0.00005
    310       3.0307     -0.00000
    311       3.1000     -0.00000
    312       3.1004     -0.00000
    313       3.1953     -0.00000
    314       3.2004     -0.00000
    315       3.2226     -0.00000
    316       3.2238     -0.00000
    317       3.2779     -0.00000
    318       3.2797     -0.00000
    319       3.2809     -0.00000
    320       3.2816     -0.00000
    321       3.2835     -0.00000
    322       3.3545     -0.00000
    323       3.3609     -0.00000
    324       3.3734     -0.00000
    325       3.3753     -0.00000
    326       3.3920     -0.00000
    327       3.3930     -0.00000
    328       3.4546     -0.00000
    329       3.4614     -0.00000
    330       3.4623     -0.00000
    331       3.4645     -0.00000
    332       3.4662     -0.00000
    333       3.4923     -0.00000
    334       3.5521     -0.00000
    335       3.5539     -0.00000
    336       3.5557     -0.00000
    337       3.5578     -0.00000
    338       3.6360     -0.00000
    339       3.6395     -0.00000
    340       3.6626     -0.00000
    341       3.6665     -0.00000
    342       3.8817     -0.00000
    343       3.8825     -0.00000
    344       4.0181     -0.00000
    345       4.0221     -0.00000
    346       4.0236     -0.00000
    347       4.0272     -0.00000
    348       4.0283     -0.00000
    349       4.0982     -0.00000
    350       4.1015     -0.00000
    351       4.1388     -0.00000
    352       4.1396     -0.00000
    353       4.1489     -0.00000
    354       4.1597     -0.00000
    355       4.3532     -0.00000
    356       4.3543     -0.00000
    357       4.3589     -0.00000
    358       4.3596     -0.00000
    359       4.3711     -0.00000
    360       4.4037     -0.00000
    361       4.4040     -0.00000
    362       4.4063     -0.00000
    363       4.4562     -0.00000
    364       4.4620     -0.00000
    365       4.5597     -0.00000
    366       4.6118     -0.00000
    367       4.7084     -0.00000
    368       4.7107     -0.00000
    369       4.7160     -0.00000
    370       4.7189     -0.00000
    371       4.7363     -0.00000
    372       4.8180     -0.00000
    373       4.8210     -0.00000
    374       4.8417     -0.00000
    375       4.9257     -0.00000
    376       4.9298     -0.00000
    377       4.9341     -0.00000
    378       4.9393     -0.00000
    379       4.9538     -0.00000
    380       4.9545     -0.00000
    381       5.0536     -0.00000
    382       5.0557     -0.00000
    383       5.0658     -0.00000
    384       5.0946     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3957      2.00000
      2     -19.3947      2.00000
      3     -19.3774      2.00000
      4     -19.3764      2.00000
      5     -19.3709      2.00000
      6     -19.3579      2.00000
      7     -19.3570      2.00000
      8     -19.3481      2.00000
      9     -19.3397      2.00000
     10     -19.3279      2.00000
     11     -19.3258      2.00000
     12     -19.3187      2.00000
     13     -18.7654      2.00000
     14     -18.7438      2.00000
     15     -18.7269      2.00000
     16     -18.7266      2.00000
     17     -18.6984      2.00000
     18     -18.6918      2.00000
     19     -18.6914      2.00000
     20     -18.6803      2.00000
     21     -18.6771      2.00000
     22     -18.6735      2.00000
     23     -18.6506      2.00000
     24     -18.6422      2.00000
     25     -15.4270      2.00000
     26     -15.2000      2.00000
     27     -10.4199      2.00000
     28     -10.3661      2.00000
     29      -9.7034      2.00000
     30      -9.6988      2.00000
     31      -9.3596      2.00000
     32      -9.3462      2.00000
     33      -9.2631      2.00000
     34      -9.2618      2.00000
     35      -9.2589      2.00000
     36      -9.2566      2.00000
     37      -8.9580      2.00000
     38      -8.9551      2.00000
     39      -8.9462      2.00000
     40      -8.9401      2.00000
     41      -8.9352      2.00000
     42      -8.9198      2.00000
     43      -8.8277      2.00000
     44      -8.6204      2.00000
     45      -8.6148      2.00000
     46      -8.6070      2.00000
     47      -8.5978      2.00000
     48      -8.4723      2.00000
     49      -8.4597      2.00000
     50      -8.2786      2.00000
     51      -8.2718      2.00000
     52      -8.2656      2.00000
     53      -8.2575      2.00000
     54      -8.1604      2.00000
     55      -8.0086      2.00000
     56      -8.0080      2.00000
     57      -8.0049      2.00000
     58      -8.0031      2.00000
     59      -7.9391      2.00000
     60      -7.9366      2.00000
     61      -7.9241      2.00000
     62      -7.9217      2.00000
     63      -7.9191      2.00000
     64      -7.9135      2.00000
     65      -7.6860      2.00000
     66      -7.6854      2.00000
     67      -7.6834      2.00000
     68      -7.6819      2.00000
     69      -7.6464      2.00000
     70      -7.6454      2.00000
     71      -7.6421      2.00000
     72      -7.6309      2.00000
     73      -7.2823      2.00000
     74      -7.2705      2.00000
     75      -7.2682      2.00000
     76      -7.2600      2.00000
     77      -7.2549      2.00000
     78      -7.2499      2.00000
     79      -7.2338      2.00000
     80      -7.2291      2.00000
     81      -7.2181      2.00000
     82      -7.2170      2.00000
     83      -7.2152      2.00000
     84      -7.2083      2.00000
     85      -7.1939      2.00000
     86      -7.1828      2.00000
     87      -6.5355      2.00000
     88      -6.5324      2.00000
     89      -6.5283      2.00000
     90      -6.5243      2.00000
     91      -6.1021      2.00000
     92      -6.0992      2.00000
     93      -6.0760      2.00000
     94      -6.0734      2.00000
     95      -6.0715      2.00000
     96      -6.0614      2.00000
     97      -6.0142      2.00000
     98      -6.0103      2.00000
     99      -6.0070      2.00000
    100      -5.9868      2.00000
    101      -5.9802      2.00000
    102      -5.9297      2.00000
    103      -5.9262      2.00000
    104      -5.4683      2.00000
    105      -5.4536      2.00000
    106      -5.3238      2.00000
    107      -5.3140      2.00000
    108      -5.3023      2.00000
    109      -5.2908      2.00000
    110      -4.9954      2.00000
    111      -4.9945      2.00000
    112      -4.9890      2.00000
    113      -4.9882      2.00000
    114      -4.8533      2.00000
    115      -4.8362      2.00000
    116      -4.8145      2.00000
    117      -4.8130      2.00000
    118      -4.8093      2.00000
    119      -4.8071      2.00000
    120      -4.7099      2.00000
    121      -4.5463      2.00000
    122      -4.5456      2.00000
    123      -4.5360      2.00000
    124      -4.5358      2.00000
    125      -4.3134      2.00000
    126      -4.3118      2.00000
    127      -4.3100      2.00000
    128      -4.3076      2.00000
    129      -4.2858      2.00000
    130      -4.2739      2.00000
    131      -4.2335      2.00000
    132      -4.2298      2.00000
    133      -4.2268      2.00000
    134      -4.2256      2.00000
    135      -4.1887      2.00000
    136      -4.0208      2.00000
    137      -3.9347      2.00000
    138      -3.9324      2.00000
    139      -3.9259      2.00000
    140      -3.9196      2.00000
    141      -3.9054      2.00000
    142      -3.8242      2.00000
    143      -3.6422      2.00000
    144      -3.6377      2.00000
    145      -3.5538      2.00000
    146      -3.5519      2.00000
    147      -3.5446      2.00000
    148      -3.5426      2.00000
    149      -3.2892      2.00000
    150      -3.2879      2.00000
    151      -3.2872      2.00000
    152      -3.2801      2.00000
    153      -3.2244      2.00000
    154      -3.2164      2.00000
    155      -3.1998      2.00000
    156      -3.1920      2.00000
    157      -3.1717      2.00000
    158      -3.0937      2.00000
    159      -3.0895      2.00000
    160      -3.0868      2.00000
    161      -3.0798      2.00000
    162      -2.9883      2.00000
    163      -2.9829      2.00000
    164      -2.9774      2.00000
    165      -2.9725      2.00000
    166      -2.9432      2.00000
    167      -2.9330      2.00000
    168      -2.9297      2.00000
    169      -2.9269      2.00000
    170      -2.8974      2.00000
    171      -2.8933      2.00000
    172      -2.8877      2.00000
    173      -2.8853      2.00000
    174      -2.8711      2.00000
    175      -2.8649      2.00000
    176      -2.7562      2.00000
    177      -2.7281      2.00000
    178      -2.7205      2.00000
    179      -2.6896      2.00000
    180      -2.6079      2.00000
    181      -2.6067      2.00000
    182      -2.4439      2.00000
    183      -2.4343      2.00000
    184      -2.3641      2.00000
    185      -2.3526      2.00000
    186      -2.3476      2.00000
    187      -2.3416      2.00000
    188      -2.3388      2.00000
    189      -2.3275      2.00000
    190      -2.3236      2.00000
    191      -2.3227      2.00000
    192      -2.3215      2.00000
    193      -2.3206      2.00000
    194      -2.1774      2.00000
    195      -2.1693      2.00000
    196      -2.1681      2.00000
    197      -2.1646      2.00000
    198      -2.1564      2.00000
    199      -2.1506      2.00000
    200      -2.1478      2.00000
    201      -2.1464      2.00000
    202      -2.1428      2.00000
    203      -2.1403      2.00000
    204      -2.1380      2.00000
    205      -2.1330      2.00000
    206      -2.0486      2.00000
    207      -2.0471      2.00000
    208      -1.9369      2.00000
    209      -1.9308      2.00000
    210      -1.9285      2.00000
    211      -1.8825      2.00000
    212      -1.8782      2.00000
    213      -1.8756      2.00000
    214      -1.8702      2.00000
    215      -1.8252      2.00000
    216      -1.7283      2.00000
    217      -1.7139      2.00000
    218      -1.7078      2.00000
    219      -1.7042      2.00000
    220      -1.6490      2.00000
    221      -1.6406      2.00000
    222      -1.6249      2.00000
    223      -1.6154      2.00000
    224      -1.6142      2.00000
    225      -1.6121      2.00000
    226      -1.6120      2.00000
    227      -1.6112      2.00000
    228      -1.6092      2.00000
    229      -1.5114      2.00000
    230      -1.5043      2.00000
    231      -1.5008      2.00000
    232      -1.5003      2.00000
    233      -1.3747      2.00000
    234      -1.3107      2.00000
    235      -1.3079      2.00000
    236      -1.2072      2.00000
    237      -1.2039      2.00000
    238      -1.1942      2.00000
    239      -1.1900      2.00000
    240      -1.1291      2.00000
    241      -1.1208      2.00000
    242      -1.0147      2.00000
    243      -1.0065      2.00000
    244      -1.0021      2.00000
    245      -0.9968      2.00000
    246      -0.9864      2.00000
    247      -0.9816      2.00000
    248      -0.9784      2.00000
    249      -0.9765      2.00000
    250      -0.9731      2.00000
    251      -0.9704      2.00000
    252      -0.8576      2.00000
    253      -0.6389      2.00000
    254      -0.6303      2.00000
    255      -0.5724      2.00000
    256      -0.5716      2.00000
    257      -0.5701      2.00000
    258      -0.5696      2.00000
    259      -0.5421      2.00000
    260      -0.5402      2.00000
    261      -0.5393      2.00000
    262      -0.5382      2.00000
    263      -0.5010      2.00000
    264      -0.4981      2.00000
    265      -0.4961      2.00000
    266      -0.4954      2.00000
    267      -0.3940      2.00000
    268      -0.3880      2.00000
    269      -0.2548      2.00000
    270      -0.2492      2.00000
    271      -0.2424      2.00000
    272      -0.2396      2.00000
    273      -0.1528      2.00000
    274      -0.1412      2.00000
    275      -0.1030      2.00000
    276      -0.0976      2.00000
    277      -0.0631      2.00000
    278      -0.0567      2.00000
    279       0.0065      2.00000
    280       0.0084      2.00000
    281       0.0105      2.00000
    282       0.0130      2.00000
    283       0.0991      2.00000
    284       0.1009      2.00000
    285       0.1052      2.00000
    286       0.1094      2.00000
    287       0.4215      2.00000
    288       0.4224      2.00000
    289       0.4241      2.00000
    290       0.4267      2.00000
    291       0.5966      2.00000
    292       0.5978      2.00000
    293       0.5990      2.00000
    294       0.6008      2.00000
    295       0.6268      2.00000
    296       0.6296      2.00000
    297       1.7081      2.00058
    298       2.1027      1.98703
    299       2.5114     -0.07091
    300       2.5115     -0.07091
    301       2.7785     -0.00172
    302       2.7788     -0.00171
    303       3.0112     -0.00000
    304       3.0133     -0.00000
    305       3.2903     -0.00000
    306       3.2963     -0.00000
    307       3.3307     -0.00000
    308       3.3318     -0.00000
    309       3.3341     -0.00000
    310       3.3353     -0.00000
    311       3.4189     -0.00000
    312       3.4199     -0.00000
    313       3.4204     -0.00000
    314       3.4207     -0.00000
    315       3.6244     -0.00000
    316       3.6266     -0.00000
    317       3.6426     -0.00000
    318       3.6453     -0.00000
    319       3.6464     -0.00000
    320       3.6491     -0.00000
    321       3.6556     -0.00000
    322       3.6601     -0.00000
    323       3.6640     -0.00000
    324       3.6667     -0.00000
    325       3.7691     -0.00000
    326       3.7745     -0.00000
    327       3.7762     -0.00000
    328       3.7767     -0.00000
    329       4.0651     -0.00000
    330       4.0668     -0.00000
    331       4.0676     -0.00000
    332       4.0688     -0.00000
    333       4.0900     -0.00000
    334       4.0961     -0.00000
    335       4.2115     -0.00000
    336       4.2121     -0.00000
    337       4.2220     -0.00000
    338       4.2226     -0.00000
    339       4.3797     -0.00000
    340       4.3831     -0.00000
    341       4.3872     -0.00000
    342       4.3902     -0.00000
    343       4.4809     -0.00000
    344       4.4825     -0.00000
    345       4.4836     -0.00000
    346       4.4841     -0.00000
    347       4.4879     -0.00000
    348       4.4935     -0.00000
    349       4.5232     -0.00000
    350       4.5257     -0.00000
    351       4.5289     -0.00000
    352       4.5304     -0.00000
    353       4.5350     -0.00000
    354       4.5442     -0.00000
    355       4.8026     -0.00000
    356       4.8057     -0.00000
    357       4.8096     -0.00000
    358       4.8111     -0.00000
    359       4.9463     -0.00000
    360       4.9504     -0.00000
    361       4.9822     -0.00000
    362       4.9827     -0.00000
    363       4.9846     -0.00000
    364       4.9859     -0.00000
    365       4.9916     -0.00000
    366       4.9955     -0.00000
    367       5.0959     -0.00000
    368       5.0977     -0.00000
    369       5.1049     -0.00000
    370       5.1067     -0.00000
    371       5.1152     -0.00000
    372       5.1206     -0.00000
    373       5.2781     -0.00000
    374       5.2799     -0.00000
    375       5.3657     -0.00000
    376       5.3694     -0.00000
    377       5.3716     -0.00000
    378       5.3745     -0.00000
    379       5.4085     -0.00000
    380       5.4127     -0.00000
    381       5.4138     -0.00000
    382       5.4172     -0.00000
    383       5.6471     -0.00000
    384       5.6603     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.933  26.417  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.417  36.866  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
 -0.000  -0.000  -0.000  -0.000   4.256  -0.000  -0.000   7.934
 -0.000  -0.000   7.934   0.000  -0.000  14.802   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.802  -0.000
 -0.000  -0.000  -0.000  -0.000   7.934  -0.000  -0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.003  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.001   0.000   0.000  -0.000  -0.000
  0.001   0.002   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.892   0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000   0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22858.66888-32949.91960 23271.84238    58.02975   -61.59687    98.20823
  Hartree 29741.77187-23798.29468 29030.97919    35.66539   -50.32153    68.84565
  E(xc)   -2172.25554 -2175.42852 -2169.05659     0.08752    -0.06828     0.09635
  Local  -60028.25590 49244.33651-59631.71665   -90.41367   108.77136  -164.50787
  n-local  2960.91899  2967.38755  2977.30210     0.65899     0.57285     0.69326
  augment  -398.09414  -385.28632  -397.87392    -0.13949     0.10840    -0.09650
  Kinetic  6766.76658  6802.29586  6600.17278    -3.88871     2.94586    -3.53165
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -8.1282433    -32.5581852    -55.9996896     -0.0002117      0.4117723     -0.2925384
  in kB       -3.6054155    -14.4417162    -24.8395794     -0.0000939      0.1826484     -0.1297602
  external PRESSURE =     -14.2955704 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.439E-01 0.277E+02 0.164E+01   -.380E-01 -.276E+02 -.163E+01   -.655E-02 -.590E-01 0.441E-01   -.341E-05 -.514E-04 -.770E-04
   0.292E-01 -.161E+02 0.171E+01   -.285E-01 0.160E+02 -.171E+01   -.234E-02 0.649E-01 -.497E-01   -.306E-05 0.118E-03 -.204E-04
   0.534E-01 0.275E+02 0.152E+01   -.485E-01 -.275E+02 -.151E+01   -.737E-02 -.578E-01 -.627E-01   -.715E-06 -.438E-04 -.459E-05
   0.528E-01 -.164E+02 0.909E+00   -.477E-01 0.164E+02 -.910E+00   -.643E-02 0.716E-01 0.477E-01   -.780E-06 0.435E-04 -.584E-04
   0.267E+01 -.145E+03 -.351E+02   -.268E+01 0.143E+03 0.367E+02   -.248E-01 0.130E+01 -.154E+01   0.280E-04 0.601E-03 -.319E-04
   0.474E+01 0.157E+03 0.562E+02   -.470E+01 -.156E+03 -.579E+02   -.953E-01 -.118E+01 0.158E+01   -.203E-04 -.876E-03 0.206E-04
   0.335E+01 -.138E+03 0.641E+02   -.338E+01 0.137E+03 -.656E+02   -.141E-01 0.146E+01 0.149E+01   0.127E-03 0.902E-03 0.292E-03
   0.303E+01 0.161E+03 -.454E+02   -.309E+01 -.160E+03 0.470E+02   0.284E-01 -.141E+01 -.155E+01   0.104E-03 -.153E-02 -.120E-03
   0.925E+00 0.108E+03 0.678E+01   -.890E+00 -.108E+03 -.705E+01   -.295E-01 0.173E+00 0.307E+00   -.184E-04 -.632E-03 0.952E-04
   0.594E+00 -.991E+02 0.327E+01   -.564E+00 0.994E+02 -.293E+01   -.310E-01 -.217E+00 -.380E+00   -.919E-05 0.604E-03 0.135E-03
   0.982E+00 0.105E+03 0.981E+00   -.944E+00 -.105E+03 -.640E+00   -.548E-01 0.279E+00 -.364E+00   0.356E-04 -.762E-03 0.226E-04
   0.906E+00 -.101E+03 0.586E+01   -.853E+00 0.101E+03 -.622E+01   -.565E-01 -.248E+00 0.388E+00   0.343E-04 0.677E-03 0.132E-03
   0.838E-02 -.585E+02 0.380E+01   -.272E-01 0.583E+02 -.366E+01   0.949E-02 0.187E+00 -.113E+00   -.941E-05 0.405E-03 0.320E-04
   -.153E-03 0.714E+02 0.150E+01   -.294E-01 -.712E+02 -.166E+01   0.122E-01 -.227E+00 0.140E+00   -.829E-05 -.256E-03 0.279E-04
   0.134E+00 -.567E+02 0.290E+01   -.139E+00 0.566E+02 -.301E+01   -.103E-03 0.156E+00 0.821E-01   0.124E-05 0.438E-03 0.540E-04
   0.148E+00 0.717E+02 0.141E+01   -.146E+00 -.715E+02 -.128E+01   -.611E-02 -.211E+00 -.122E+00   -.430E-05 -.146E-03 -.231E-04
   0.181E-01 0.275E+02 -.791E+00   -.176E-01 -.274E+02 0.785E+00   -.323E-02 -.559E-01 0.541E-01   -.303E-05 -.198E-04 0.588E-04
   0.228E-01 -.144E+02 0.132E+00   -.177E-01 0.143E+02 -.124E+00   -.575E-02 0.667E-01 -.536E-01   -.227E-05 0.196E-03 0.521E-04
   0.312E-01 0.275E+02 -.139E+01   -.270E-01 -.275E+02 0.140E+01   -.615E-02 -.667E-01 -.485E-01   0.119E-05 -.676E-05 0.923E-04
   0.506E-01 -.145E+02 0.105E+01   -.477E-01 0.144E+02 -.106E+01   -.464E-02 0.653E-01 0.556E-01   0.247E-06 0.215E-03 0.341E-05
   0.137E+01 -.129E+03 -.569E+02   -.133E+01 0.128E+03 0.585E+02   -.634E-01 0.138E+01 -.150E+01   0.244E-04 0.636E-03 0.812E-04
   0.304E+01 0.146E+03 0.521E+02   -.302E+01 -.144E+03 -.536E+02   -.333E-01 -.134E+01 0.152E+01   0.188E-04 -.119E-02 -.228E-04
   0.161E+01 -.137E+03 0.394E+02   -.165E+01 0.135E+03 -.409E+02   0.318E-01 0.131E+01 0.140E+01   0.708E-04 0.125E-02 0.134E-03
   0.246E+01 0.148E+03 -.462E+02   -.251E+01 -.146E+03 0.477E+02   0.456E-01 -.131E+01 -.144E+01   0.948E-04 -.136E-02 -.188E-03
   0.436E+00 0.103E+03 0.925E+00   -.421E+00 -.103E+03 -.124E+01   -.943E-02 0.264E+00 0.360E+00   -.909E-05 -.661E-03 -.963E-04
   0.262E+00 -.879E+02 -.233E+01   -.233E+00 0.882E+02 0.265E+01   -.361E-01 -.281E+00 -.349E+00   -.642E-05 0.592E-03 -.946E-04
   0.541E+00 0.104E+03 -.670E+01   -.499E+00 -.104E+03 0.702E+01   -.463E-01 0.253E+00 -.366E+00   0.198E-04 -.585E-03 -.135E-03
   0.959E+00 -.887E+02 0.626E+01   -.913E+00 0.890E+02 -.665E+01   -.533E-01 -.330E+00 0.449E+00   0.274E-04 0.648E-03 0.273E-04
   -.448E-01 -.557E+02 -.117E+01   0.303E-01 0.555E+02 0.132E+01   0.418E-02 0.236E+00 -.149E+00   -.524E-05 0.357E-03 -.924E-04
   0.105E-01 0.688E+02 -.138E+00   -.263E-01 -.687E+02 -.835E-02   0.506E-02 -.202E+00 0.138E+00   -.107E-04 -.329E-03 0.316E-04
   0.338E-01 -.565E+02 -.318E+01   -.437E-01 0.564E+02 0.306E+01   0.208E-02 0.174E+00 0.102E+00   -.720E-06 0.255E-03 -.607E-04
   0.646E-01 0.690E+02 0.160E+01   -.736E-01 -.689E+02 -.147E+01   -.165E-02 -.183E+00 -.115E+00   0.926E-05 -.358E-03 -.166E-04
   0.188E-01 0.278E+02 -.942E+00   -.182E-01 -.278E+02 0.930E+00   -.379E-02 -.644E-01 0.686E-01   -.199E-05 -.461E-05 -.329E-04
   0.164E-01 -.159E+02 -.175E+01   -.149E-01 0.159E+02 0.177E+01   -.380E-02 0.534E-01 -.646E-01   -.234E-05 -.148E-04 0.172E-04
   0.448E-01 0.278E+02 -.332E-01   -.436E-01 -.278E+02 0.368E-01   -.471E-02 -.585E-01 -.550E-01   -.200E-06 -.941E-05 -.414E-04
   0.225E-01 -.154E+02 -.203E+01   -.229E-01 0.153E+02 0.203E+01   -.220E-02 0.685E-01 0.578E-01   0.149E-06 0.274E-04 0.928E-05
   0.213E+01 -.156E+03 -.606E+02   -.213E+01 0.154E+03 0.620E+02   -.159E-01 0.132E+01 -.138E+01   0.403E-05 0.146E-02 0.218E-03
   0.184E+01 0.159E+03 0.427E+02   -.186E+01 -.158E+03 -.442E+02   0.176E-01 -.130E+01 0.144E+01   -.169E-04 -.110E-02 -.252E-03
   0.236E+01 -.158E+03 0.507E+02   -.240E+01 0.157E+03 -.522E+02   0.391E-01 0.128E+01 0.138E+01   0.496E-04 0.164E-02 0.286E-04
   0.245E+01 0.155E+03 -.613E+02   -.245E+01 -.154E+03 0.628E+02   0.183E-01 -.130E+01 -.139E+01   0.512E-04 -.147E-02 -.285E-03
   0.293E+00 0.110E+03 0.512E+00   -.278E+00 -.110E+03 -.833E+00   -.995E-02 0.272E+00 0.341E+00   -.102E-04 -.405E-03 -.100E-06
   0.243E+00 -.972E+02 -.902E+01   -.221E+00 0.975E+02 0.939E+01   -.147E-01 -.318E+00 -.404E+00   -.126E-05 0.609E-03 -.279E-04
   0.918E+00 0.110E+03 -.239E+01   -.865E+00 -.110E+03 0.274E+01   -.650E-01 0.341E+00 -.391E+00   0.150E-04 -.462E-03 0.435E-04
   0.455E+00 -.942E+02 -.419E+01   -.415E+00 0.944E+02 0.385E+01   -.500E-01 -.245E+00 0.350E+00   0.140E-04 0.604E-03 -.980E-04
   -.784E-02 -.609E+02 -.162E+01   -.825E-02 0.607E+02 0.176E+01   0.374E-02 0.200E+00 -.124E+00   -.616E-05 0.142E-03 -.240E-04
   -.201E-01 0.713E+02 -.250E+01   0.102E-01 -.711E+02 0.235E+01   -.104E-02 -.230E+00 0.147E+00   -.570E-05 -.761E-04 0.255E-04
   0.269E-01 -.611E+02 -.342E+00   -.478E-01 0.610E+02 0.235E+00   0.460E-02 0.140E+00 0.577E-01   0.590E-05 0.182E-03 0.600E-04
   0.214E-01 0.702E+02 -.208E+01   -.365E-01 -.701E+02 0.220E+01   0.221E-02 -.181E+00 -.935E-01   0.134E-05 -.121E-03 -.907E-05
   -.423E-01 0.276E+02 0.161E+01   0.422E-01 -.276E+02 -.163E+01   -.333E-02 -.521E-01 0.594E-01   0.340E-05 -.444E-04 -.720E-04
   -.278E-01 -.160E+02 0.174E+01   0.315E-01 0.159E+02 -.171E+01   -.558E-02 0.529E-01 -.649E-01   0.294E-05 0.113E-03 -.241E-04
   -.550E-01 0.276E+02 0.152E+01   0.520E-01 -.276E+02 -.151E+01   -.103E-02 -.676E-01 -.583E-01   0.672E-06 -.524E-04 -.394E-05
   -.525E-01 -.165E+02 0.902E+00   0.504E-01 0.164E+02 -.907E+00   -.966E-03 0.675E-01 0.540E-01   0.485E-06 0.502E-04 -.585E-04
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   0.497E+02 -.358E+02 0.122E+03   -.509E+02 0.332E+02 -.124E+03   0.152E+01 0.249E+01 0.188E+01   0.582E-03 -.186E-03 0.996E-03
 -----------------------------------------------------------------------------------------------
   0.444E+03 0.501E+00 -.121E+01   -.334E-12 -.123E-11 0.156E-12   -.444E+03 -.398E+00 0.123E+01   -.377E-02 -.670E-02 0.165E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001080     -0.007796      0.050220
      0.00000     12.39458      3.05075        -0.002032      0.020098     -0.050512
      1.93346     10.46111      5.78509        -0.002828     -0.018290     -0.048639
      1.93346     12.39458      1.68358        -0.001735      0.020266      0.046192
      0.02437     18.28276      4.40906        -0.035235     -0.065403      0.064933
      0.02286      4.57003      3.05564        -0.050737      0.120856     -0.132011
      1.96151     18.26637      5.79501        -0.039525      0.031115     -0.032078
      1.95922      4.58422      1.66993        -0.026253     -0.027402      0.038494
     -0.01336      6.57164      4.40122         0.004488     -0.087697      0.032685
     -0.00713     16.28131      3.06984        -0.001339      0.060393     -0.046236
      1.92413      6.57194      5.80232        -0.017177     -0.004528     -0.022461
      1.92366     16.28112      1.66152        -0.003633      0.001972      0.031068
      0.00000     14.32804      4.41792        -0.009768      0.050370      0.023278
      0.00000      8.52765      3.05075        -0.017792     -0.061632     -0.017437
      1.93346     14.32804      5.78509        -0.005759      0.032284     -0.027495
      1.93346      8.52765      1.68358        -0.004683     -0.058430      0.011561
      0.00000     10.46111      9.88659        -0.003125     -0.020537      0.047547
      0.00000     12.39458      8.51942        -0.001110      0.021177     -0.046428
      1.93346     10.46111     11.25376        -0.002329     -0.019045     -0.042619
      1.93346     12.39458      7.15225        -0.002080      0.019392      0.044134
      0.02211     18.28727      9.86765        -0.025434     -0.031319      0.056817
      0.01543      4.56872      8.53453        -0.011406      0.025812     -0.054631
      1.95437     18.28105     11.26438        -0.007541     -0.028517     -0.063833
      1.94731      4.57406      7.13865        -0.006156      0.051898      0.079157
     -0.00949      6.57102      9.86779         0.004716     -0.022821      0.039479
     -0.00635     16.28507      8.53544        -0.007179      0.010281     -0.029165
      1.92455      6.57172     11.27434        -0.003904     -0.020093     -0.039954
      1.93006     16.27982      7.13419        -0.007769     -0.024329      0.052612
      0.00000     14.32804      9.88659        -0.010697      0.068264      0.007001
      0.00000      8.52765      8.51942        -0.011148     -0.058964     -0.009486
      1.93346     14.32804     11.25376        -0.008199      0.051532     -0.018851
      1.93346      8.52765      7.15225        -0.011040     -0.050650      0.014264
      0.00000     10.46111     15.35526        -0.003556     -0.021834      0.056387
      0.00000     12.39458     13.98809        -0.002710      0.024312     -0.048053
      1.93346     10.46111      0.31642        -0.003885     -0.008148     -0.051605
      1.93346     12.39458     12.62092        -0.002978      0.016174      0.053118
      0.01508     18.27948     15.33619        -0.013650     -0.034883      0.073641
      0.01326      4.56561     14.00313         0.002470      0.027744     -0.065771
      1.94782     18.27877      0.32657        -0.004132     -0.061679     -0.094844
      1.94813      4.56856     12.60568         0.011033      0.038954      0.072711
     -0.00892      6.56841     15.33777         0.004772     -0.019067      0.019818
     -0.00849     16.28152     14.00336         0.006918      0.014197     -0.035187
      1.92938      6.57280      0.33147        -0.012980      0.007282     -0.037483
      1.92785     16.28315     12.60157        -0.010349      0.004067      0.013133
      0.00000     14.32804     15.35526        -0.012733      0.041926      0.015493
      0.00000      8.52765     13.98809        -0.011324     -0.070567     -0.005141
      1.93346     14.32804      0.31642        -0.016661      0.046596     -0.049443
      1.93346      8.52765     12.62092        -0.013329     -0.056326      0.034341
      3.86693     10.46111      4.41792        -0.003857     -0.006302      0.039642
      3.86693     12.39458      3.05075        -0.002267      0.016563     -0.038378
      5.80039     10.46111      5.78509        -0.004416     -0.022458     -0.055309
      5.80039     12.39458      1.68358        -0.003421      0.023464      0.048528
      3.88115     18.26369      4.38377         0.034417     -0.002018      0.086030
      3.88080      4.58156      3.07724         0.034454      0.030010     -0.100108
      5.81043     18.28445      5.79029         0.029373     -0.048507     -0.061101
      5.80844      4.56151      1.66999         0.049122      0.108545      0.089983
      3.85807      6.57678      4.40256         0.006680     -0.001169      0.046283
      3.85756     16.27180      3.05894         0.023598      0.000057     -0.032378
      5.78820      6.56174      5.80982         0.026012      0.004286     -0.018867
      5.79382     16.28634      1.66270         0.017049     -0.011003      0.011276
      3.86693     14.32804      4.41792        -0.010028      0.027879      0.011346
      3.86693      8.52765      3.05075        -0.005568     -0.029503     -0.014751
      5.80039     14.32804      5.78509        -0.006185      0.058594     -0.023191
      5.80039      8.52765      1.68358        -0.009866     -0.063680      0.011425
      3.86693     10.46111      9.88659        -0.004135     -0.020711      0.043406
      3.86693     12.39458      8.51942        -0.003304      0.018156     -0.040279
      5.80039     10.46111     11.25376        -0.002314     -0.021416     -0.045789
      5.80039     12.39458      7.15225        -0.003406      0.021498      0.049237
      3.88449     18.28010      9.86078         0.009301     -0.053500      0.079345
      3.87718      4.57256      8.54189         0.037138      0.006019     -0.069792
      5.81721     18.29426     11.26284         0.005300     -0.089244     -0.064207
      5.81157      4.55133      7.13968         0.012359      0.103920      0.081184
      3.85598      6.57450      9.86796         0.017120     -0.019878      0.049555
      3.86263     16.27880      8.53672         0.016383      0.000742     -0.030048
      5.79003      6.56918     11.27262         0.013823     -0.011885     -0.023340
      5.79368     16.28715      7.12831         0.014801     -0.010620      0.032932
      3.86693     14.32804      9.88659        -0.002123      0.028105      0.020044
      3.86693      8.52765      8.51942        -0.010769     -0.039642     -0.015581
      5.80039     14.32804     11.25376        -0.009126      0.061204     -0.020124
      5.80039      8.52765      7.15225        -0.010053     -0.088245      0.009746
      3.86693     10.46111     15.35526        -0.002687     -0.020706      0.054057
      3.86693     12.39458     13.98809        -0.003138      0.022097     -0.044862
      5.80039     10.46111      0.31642        -0.002597     -0.011413     -0.054695
      5.80039     12.39458     12.62092        -0.000978      0.019473      0.057459
      3.88200     18.27537     15.33501         0.014780     -0.009166      0.067659
      3.88136      4.57095     14.00559         0.008751      0.041984     -0.089743
      5.81658     18.29096      0.33102         0.003416     -0.091068     -0.084645
      5.81374      4.56223     12.60184         0.017634      0.075337      0.079238
      3.86179      6.57211     15.33506         0.008421     -0.007406      0.027707
      3.86166     16.27888     14.00351         0.012648      0.013064     -0.034637
      5.79171      6.56752      0.33839         0.008480     -0.016579     -0.020079
      5.79356     16.28902     12.59478         0.003267     -0.009214      0.034261
      3.86693     14.32804     15.35526        -0.001943      0.032906      0.023568
      3.86693      8.52765     13.98809        -0.002100     -0.043270     -0.020995
      5.80039     14.32804      0.31642        -0.001832      0.075810     -0.029303
      5.80039      8.52765     12.62092        -0.011099     -0.072742      0.022790
      7.38022     24.94341      8.62287         0.121718      0.008336     -0.157584
      0.12501      3.24013      4.10058        -0.053352      0.020724      0.051933
      2.04114      3.26487      0.60354        -0.104674      0.122757     -0.022479
      0.10299      3.26220      9.61433        -0.028157      0.112369     -0.011515
      2.01742      3.27043      6.05708        -0.044750      0.100701     -0.030275
      0.08482      3.25803     15.08010         0.169974      0.114111     -0.124947
      2.02317      3.26812     11.52057        -0.019060      0.124156      0.036178
      3.95042      3.28342      4.16245         0.031546      0.081032     -0.004757
      5.87370      3.26052      0.59317        -0.046950      0.052882     -0.089775
      3.94921      3.27260      9.62881         0.145924      0.132013     -0.151944
      5.87619      3.25018      6.06320         0.032862      0.090316     -0.069458
      3.95307      3.27604     15.09706         0.166546      0.095278     -0.166825
      5.88473      3.26173     11.51842         0.035481      0.111239      0.026897
      0.11318     19.59881      3.34285         0.004417     -0.084642      0.039215
      2.04739     19.57536      6.87326        -0.052036     -0.116144     -0.016662
      0.10879     19.59494      8.78981         0.047325     -0.088996      0.071852
      2.03061     19.58457     12.34485        -0.039175     -0.092745      0.005165
      0.08944     19.58152     14.25454         0.121137     -0.091972      0.076282
      2.01757     19.58181      1.40633         0.008711     -0.086959     -0.034406
      3.94847     19.56136      3.29700         0.112945     -0.087074      0.101500
      5.86639     19.58651      6.86797         0.072604     -0.071966      0.011999
      3.96134     19.56411      8.75908         0.062070     -0.071603      0.091286
      5.88774     19.58910     12.35233         0.009240     -0.085103     -0.022851
      3.95368     19.57032     14.24241         0.175831     -0.111325      0.173981
      5.88687     19.59205      1.41015         0.072222     -0.095986     -0.029196
      7.08342      3.11034      4.71258         0.002069      0.040324      0.070031
      1.27539      3.18641     -0.04058         0.061741     -0.013348      0.036263
      7.07859      3.18913     10.26793         0.003559     -0.015099     -0.018993
      1.26192      3.21136      5.39644         0.079109     -0.039028      0.050609
      7.06144      3.18664     15.72448        -0.120579     -0.029302      0.122172
      1.27227      3.21721     10.85294         0.015656     -0.050635      0.036031
      3.20396      3.22846      4.83411        -0.027604     -0.047357     -0.046402
      5.12575      3.21099     -0.08133         0.065542     -0.027372      0.104594
      3.20463      3.21751     10.29562        -0.135291     -0.052090      0.063304
      5.13619      3.22578      5.38251        -0.003307     -0.074863      0.061942
      3.20687      3.22123     15.75997        -0.158426     -0.052373      0.094049
      5.13368      3.21504     10.85228        -0.015524     -0.051670      0.011854
      7.07946     19.69330      2.71111        -0.034701     -0.002810     -0.064039
      1.29135     19.64698      7.53111         0.024632      0.028810     -0.048581
      7.08102     19.68191      8.15061        -0.066974      0.000320     -0.073736
      1.27506     19.64842     13.00455         0.029238      0.023378     -0.042652
      7.07243     19.64000     13.59586        -0.091859      0.051773     -0.063395
      1.26132     19.64117      2.06328         0.018683      0.045066      0.013720
      3.20186     19.61900      2.63052        -0.100880      0.048927     -0.022268
      5.12550     19.61469      7.54904         0.009841      0.060784     -0.039159
      3.21909     19.61425      8.08242        -0.085699      0.050987      0.022679
      5.13947     19.63361     13.02316        -0.010930      0.046684     -0.041334
      3.20978     19.62179     13.57624        -0.160804      0.061568     -0.086303
      5.13842     19.62997      2.07700        -0.059922      0.064927      0.015168
      6.48332     27.03780     10.41126         0.063391     -0.102340      0.023280
      5.51612     26.05705     11.54713         0.047825      0.102839     -0.095081
      7.27015     26.24059     11.80890        -0.112505     -0.061432     -0.151070
      7.07339     23.43669     11.70616        -0.130752      0.097898     -0.192835
      5.36658     23.90061     11.48223         0.056001     -0.113658     -0.127859
      6.16858     22.86773     10.26709         0.082305      0.076671      0.007090
      6.22537     27.17010      7.17810         0.025311     -0.050772     -0.004642
      6.60448     26.46223      5.57979        -0.095364     -0.039376      0.152697
      4.97329     26.27446      6.26893        -0.114991      0.122720      0.050946
      4.82693     24.09237      6.20093        -0.090715     -0.118125      0.052802
      6.42129     23.73353      5.49334        -0.083690      0.038026      0.157578
      5.94523     22.98161      7.04520         0.038652      0.060371     -0.011028
      0.52726     26.15934      8.59315        -0.114211     -0.078073      0.005956
      0.38482     23.64116      8.50346        -0.114536      0.074099      0.012017
      6.68657     24.93118     10.20897        -0.119087     -0.001213      0.129484
      6.42490     25.05186      7.17844        -0.169691      0.028980     -0.045389
      6.48996     26.11855     11.02058         0.074114      0.275009      0.113728
      6.31790     23.73074     10.93615         0.040801     -0.286486      0.193022
      6.04397     26.29923      6.53017         0.330325      0.064671     -0.052241
      5.88541     23.90970      6.45556         0.252314     -0.134182     -0.080842
 -----------------------------------------------------------------------------------
    total drift:                                0.062587      0.096530      0.037960


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.5160280923 eV

  energy  without entropy=     -902.6037885030  energy(sigma->0) =     -902.54528156
 
 d Force = 0.1250003E-01[ 0.164E-02, 0.234E-01]  d Energy = 0.1273114E-01-0.231E-03
 d Force =-0.6408284E+02[-0.641E+02,-0.641E+02]  d Ewald  =-0.6408315E+02 0.313E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1846574E-02  (-0.9123983E+00)
 number of electron     595.9999964 magnetization 
 augmentation part       -4.7238518 magnetization 

  free energy =  -0.902517865875E+03  energy without entropy=  -0.902603504081E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2821501E-01  (-0.3148228E-01)
 number of electron     595.9999964 magnetization 
 augmentation part       -4.7227221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7654
  0.7654

  free energy =  -0.902546080882E+03  energy without entropy=  -0.902638227956E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1496021E-02  (-0.6191526E-03)
 number of electron     595.9999964 magnetization 
 augmentation part       -4.7238564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9661
  0.9661  0.9661

  free energy =  -0.902544584861E+03  energy without entropy=  -0.902629144484E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1595180E-03  (-0.3589050E-03)
 number of electron     595.9999964 magnetization 
 augmentation part       -4.7168152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0435
  1.6119  1.1623  0.3562

  free energy =  -0.902544744379E+03  energy without entropy=  -0.902643426450E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.1298585E-02  (-0.2989370E-03)
 number of electron     595.9999964 magnetization 
 augmentation part       -4.7171886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0478
  1.8945  0.9638  0.9638  0.3688

  free energy =  -0.902543445794E+03  energy without entropy=  -0.902632949868E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.7289935E-04  (-0.9544077E-04)
 number of electron     595.9999964 magnetization 
 augmentation part       -4.7207556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0530
  2.0751  0.9624  0.9624  0.8979  0.3674

  free energy =  -0.902543518694E+03  energy without entropy=  -0.902632191891E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1601243E-04  (-0.2322869E-04)
 number of electron     595.9999964 magnetization 
 augmentation part       -4.7203102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0682
  2.2846  0.9890  0.9890  0.3690  0.8888  0.8888

  free energy =  -0.902543534706E+03  energy without entropy=  -0.902632769224E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1297238E-05  (-0.1765814E-05)
 number of electron     595.9999964 magnetization 
 augmentation part       -4.7203102 magnetization 

  free energy =  -0.902543536003E+03  energy without entropy=  -0.902632131150E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6468       2 -87.6463       3 -87.6421       4 -87.6447       5 -88.0373
       6 -88.0498       7 -88.0290       8 -88.0336       9 -87.6428      10 -87.6358
      11 -87.6326      12 -87.6293      13 -87.6573      14 -87.6622      15 -87.6537
      16 -87.6591      17 -87.6435      18 -87.6445      19 -87.6432      20 -87.6427
      21 -88.0463      22 -88.0320      23 -88.0423      24 -88.0289      25 -87.6314
      26 -87.6397      27 -87.6298      28 -87.6307      29 -87.6564      30 -87.6522
      31 -87.6542      32 -87.6520      33 -87.6432      34 -87.6414      35 -87.6446
      36 -87.6436      37 -88.0201      38 -88.0252      39 -88.0288      40 -88.0282
      41 -87.6347      42 -87.6311      43 -87.6321      44 -87.6350      45 -87.6510
      46 -87.6536      47 -87.6526      48 -87.6530      49 -87.6407      50 -87.6404
      51 -87.6456      52 -87.6448      53 -88.0167      54 -88.0302      55 -88.0188
      56 -88.0395      57 -87.6270      58 -87.6188      59 -87.6318      60 -87.6271
      61 -87.6509      62 -87.6531      63 -87.6539      64 -87.6558      65 -87.6416
      66 -87.6418      67 -87.6435      68 -87.6458      69 -88.0383      70 -88.0195
      71 -88.0462      72 -88.0164      73 -87.6254      74 -87.6297      75 -87.6277
      76 -87.6313      77 -87.6501      78 -87.6507      79 -87.6524      80 -87.6534
      81 -87.6427      82 -87.6424      83 -87.6450      84 -87.6446      85 -88.0220
      86 -88.0267      87 -88.0180      88 -88.0245      89 -87.6286      90 -87.6287
      91 -87.6344      92 -87.6357      93 -87.6528      94 -87.6504      95 -87.6512
      96 -87.6513      97 -86.2747      98 -74.9057      99 -74.8656     100 -74.8398
     101 -74.8346     102 -74.8103     103 -74.8264     104 -74.8187     105 -74.8025
     106 -74.8130     107 -74.7368     108 -74.8235     109 -74.7994     110 -74.8678
     111 -74.8532     112 -74.8606     113 -74.8506     114 -74.8165     115 -74.8462
     116 -74.8176     117 -74.7626     118 -74.8270     119 -74.8277     120 -74.8219
     121 -74.7755     122 -38.3802     123 -38.2839     124 -38.2047     125 -38.2217
     126 -38.1690     127 -38.1519     128 -38.1463     129 -38.1648     130 -38.1028
     131 -38.1139     132 -38.1259     133 -38.1262     134 -38.2721     135 -38.2059
     136 -38.2446     137 -38.2042     138 -38.1489     139 -38.1987     140 -38.1203
     141 -38.0916     142 -38.1085     143 -38.1506     144 -38.1110     145 -38.1150
     146 -35.0123     147 -34.7708     148 -34.6614     149 -34.6752     150 -34.7830
     151 -34.9951     152 -35.0221     153 -34.6620     154 -34.7142     155 -34.7193
     156 -34.6600     157 -35.0142     158 -33.4410     159 -33.4433     160 -65.9883
     161 -65.9975     162 -52.1177     163 -52.1221     164 -52.1114     165 -52.1089
 
 
 
 E-fermi :   2.2761     XC(G=0):  -6.8244     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5254      2.00000
      2     -19.5169      2.00000
      3     -19.4988      2.00000
      4     -19.4936      2.00000
      5     -19.4904      2.00000
      6     -19.4857      2.00000
      7     -19.0646      2.00000
      8     -19.0349      2.00000
      9     -19.0337      2.00000
     10     -19.0322      2.00000
     11     -19.0302      2.00000
     12     -19.0129      2.00000
     13     -19.0002      2.00000
     14     -18.9988      2.00000
     15     -18.9972      2.00000
     16     -18.9957      2.00000
     17     -18.9940      2.00000
     18     -18.9744      2.00000
     19     -18.5870      2.00000
     20     -18.5807      2.00000
     21     -18.5748      2.00000
     22     -18.5707      2.00000
     23     -18.5353      2.00000
     24     -18.5345      2.00000
     25     -15.3878      2.00000
     26     -15.1658      2.00000
     27     -10.4407      2.00000
     28     -10.3890      2.00000
     29     -10.2176      2.00000
     30      -9.8611      2.00000
     31      -9.7491      2.00000
     32      -9.7473      2.00000
     33      -9.4177      2.00000
     34      -9.4115      2.00000
     35      -9.4084      2.00000
     36      -9.0147      2.00000
     37      -9.0038      2.00000
     38      -8.9170      2.00000
     39      -8.8137      2.00000
     40      -8.6128      2.00000
     41      -8.5989      2.00000
     42      -8.3791      2.00000
     43      -8.3786      2.00000
     44      -8.3444      2.00000
     45      -8.2556      2.00000
     46      -8.2496      2.00000
     47      -8.2389      2.00000
     48      -8.2365      2.00000
     49      -8.1531      2.00000
     50      -8.1066      2.00000
     51      -8.0998      2.00000
     52      -8.0988      2.00000
     53      -8.0962      2.00000
     54      -8.0940      2.00000
     55      -8.0924      2.00000
     56      -8.0217      2.00000
     57      -8.0102      2.00000
     58      -8.0064      2.00000
     59      -8.0032      2.00000
     60      -8.0025      2.00000
     61      -8.0001      2.00000
     62      -7.9969      2.00000
     63      -7.9895      2.00000
     64      -7.8208      2.00000
     65      -7.8141      2.00000
     66      -7.8132      2.00000
     67      -7.8070      2.00000
     68      -7.7846      2.00000
     69      -7.7718      2.00000
     70      -7.6735      2.00000
     71      -7.4304      2.00000
     72      -7.4233      2.00000
     73      -7.3803      2.00000
     74      -7.3785      2.00000
     75      -7.3767      2.00000
     76      -7.3752      2.00000
     77      -7.2126      2.00000
     78      -7.2023      2.00000
     79      -7.1920      2.00000
     80      -7.1818      2.00000
     81      -7.0021      2.00000
     82      -6.9991      2.00000
     83      -6.9684      2.00000
     84      -6.8632      2.00000
     85      -6.8613      2.00000
     86      -6.7525      2.00000
     87      -6.7519      2.00000
     88      -6.7499      2.00000
     89      -6.7493      2.00000
     90      -6.4425      2.00000
     91      -6.1815      2.00000
     92      -6.1747      2.00000
     93      -6.1645      2.00000
     94      -6.1584      2.00000
     95      -6.1109      2.00000
     96      -6.1065      2.00000
     97      -6.1015      2.00000
     98      -6.0348      2.00000
     99      -6.0340      2.00000
    100      -6.0302      2.00000
    101      -6.0283      2.00000
    102      -6.0105      2.00000
    103      -5.6467      2.00000
    104      -5.4812      2.00000
    105      -5.4676      2.00000
    106      -5.4209      2.00000
    107      -5.4117      2.00000
    108      -5.3762      2.00000
    109      -5.3756      2.00000
    110      -5.3736      2.00000
    111      -5.3723      2.00000
    112      -5.1117      2.00000
    113      -5.1115      2.00000
    114      -5.1108      2.00000
    115      -5.1106      2.00000
    116      -5.0597      2.00000
    117      -5.0016      2.00000
    118      -5.0015      2.00000
    119      -4.8664      2.00000
    120      -4.8585      2.00000
    121      -4.8574      2.00000
    122      -4.8506      2.00000
    123      -4.6982      2.00000
    124      -4.6694      2.00000
    125      -4.6602      2.00000
    126      -4.6562      2.00000
    127      -4.6522      2.00000
    128      -4.6428      2.00000
    129      -4.6349      2.00000
    130      -4.6308      2.00000
    131      -4.6249      2.00000
    132      -4.5134      2.00000
    133      -4.3825      2.00000
    134      -4.3743      2.00000
    135      -4.3358      2.00000
    136      -4.3351      2.00000
    137      -4.1749      2.00000
    138      -4.1519      2.00000
    139      -4.1501      2.00000
    140      -4.0739      2.00000
    141      -4.0715      2.00000
    142      -4.0321      2.00000
    143      -4.0111      2.00000
    144      -3.8917      2.00000
    145      -3.8427      2.00000
    146      -3.7359      2.00000
    147      -3.7336      2.00000
    148      -3.5882      2.00000
    149      -3.5871      2.00000
    150      -3.4175      2.00000
    151      -3.4132      2.00000
    152      -3.4009      2.00000
    153      -3.3886      2.00000
    154      -3.3860      2.00000
    155      -3.3813      2.00000
    156      -3.3763      2.00000
    157      -3.3638      2.00000
    158      -3.3491      2.00000
    159      -3.3468      2.00000
    160      -3.3410      2.00000
    161      -3.3347      2.00000
    162      -3.3327      2.00000
    163      -3.2186      2.00000
    164      -3.0980      2.00000
    165      -3.0889      2.00000
    166      -2.9258      2.00000
    167      -2.9136      2.00000
    168      -2.8465      2.00000
    169      -2.8411      2.00000
    170      -2.8342      2.00000
    171      -2.8227      2.00000
    172      -2.6659      2.00000
    173      -2.6644      2.00000
    174      -2.6556      2.00000
    175      -2.6518      2.00000
    176      -2.6207      2.00000
    177      -2.5529      2.00000
    178      -2.5251      2.00000
    179      -2.5114      2.00000
    180      -2.5054      2.00000
    181      -2.4331      2.00000
    182      -2.4321      2.00000
    183      -2.4229      2.00000
    184      -2.4192      2.00000
    185      -2.4185      2.00000
    186      -2.4165      2.00000
    187      -2.4116      2.00000
    188      -2.4098      2.00000
    189      -2.4060      2.00000
    190      -2.4028      2.00000
    191      -2.3562      2.00000
    192      -2.3253      2.00000
    193      -2.3209      2.00000
    194      -2.3125      2.00000
    195      -2.3080      2.00000
    196      -2.3002      2.00000
    197      -2.1234      2.00000
    198      -2.1165      2.00000
    199      -2.0746      2.00000
    200      -2.0730      2.00000
    201      -2.0590      2.00000
    202      -1.9731      2.00000
    203      -1.9709      2.00000
    204      -1.9699      2.00000
    205      -1.9670      2.00000
    206      -1.9554      2.00000
    207      -1.8647      2.00000
    208      -1.8640      2.00000
    209      -1.8607      2.00000
    210      -1.8586      2.00000
    211      -1.8493      2.00000
    212      -1.7436      2.00000
    213      -1.7391      2.00000
    214      -1.6755      2.00000
    215      -1.6658      2.00000
    216      -1.6311      2.00000
    217      -1.6084      2.00000
    218      -1.5767      2.00000
    219      -1.4325      2.00000
    220      -1.4288      2.00000
    221      -1.3773      2.00000
    222      -1.2815      2.00000
    223      -1.2788      2.00000
    224      -1.2772      2.00000
    225      -1.2459      2.00000
    226      -1.2457      2.00000
    227      -1.2031      2.00000
    228      -1.0941      2.00000
    229      -1.0933      2.00000
    230      -1.0895      2.00000
    231      -1.0875      2.00000
    232      -1.0788      2.00000
    233      -1.0758      2.00000
    234      -1.0420      2.00000
    235      -1.0402      2.00000
    236      -1.0382      2.00000
    237      -1.0359      2.00000
    238      -0.9080      2.00000
    239      -0.9024      2.00000
    240      -0.8899      2.00000
    241      -0.8779      2.00000
    242      -0.8728      2.00000
    243      -0.8575      2.00000
    244      -0.7865      2.00000
    245      -0.7853      2.00000
    246      -0.6112      2.00000
    247      -0.6035      2.00000
    248      -0.4893      2.00000
    249      -0.4865      2.00000
    250      -0.4651      2.00000
    251      -0.4638      2.00000
    252      -0.4380      2.00000
    253      -0.4366      2.00000
    254      -0.4352      2.00000
    255      -0.4324      2.00000
    256      -0.3978      2.00000
    257      -0.3457      2.00000
    258      -0.3395      2.00000
    259      -0.2716      2.00000
    260      -0.2678      2.00000
    261      -0.2390      2.00000
    262      -0.2343      2.00000
    263      -0.2316      2.00000
    264      -0.2273      2.00000
    265      -0.0714      2.00000
    266      -0.0673      2.00000
    267      -0.0181      2.00000
    268       0.0119      2.00000
    269       0.0152      2.00000
    270       0.0973      2.00000
    271       0.1049      2.00000
    272       0.1095      2.00000
    273       0.1112      2.00000
    274       0.1166      2.00000
    275       0.1624      2.00000
    276       0.1645      2.00000
    277       0.2882      2.00000
    278       0.2928      2.00000
    279       0.3588      2.00000
    280       0.3590      2.00000
    281       0.4439      2.00000
    282       0.4454      2.00000
    283       0.5028      2.00000
    284       0.5046      2.00000
    285       0.5120      2.00000
    286       0.5132      2.00000
    287       0.5815      2.00000
    288       0.6717      2.00000
    289       0.8069      2.00000
    290       0.8176      2.00000
    291       0.8225      2.00000
    292       0.8323      2.00000
    293       0.8991      2.00000
    294       1.0277      2.00000
    295       1.3285      2.00000
    296       1.4471      2.00000
    297       1.7315      2.00081
    298       2.1082      1.99903
    299       2.3353      0.52301
    300       2.4597     -0.02876
    301       2.4649     -0.03659
    302       2.5395     -0.06861
    303       2.5412     -0.06822
    304       2.5416     -0.06810
    305       2.5428     -0.06779
    306       2.6385     -0.02795
    307       2.7920     -0.00161
    308       2.9167     -0.00006
    309       2.9177     -0.00006
    310       3.0340     -0.00000
    311       3.1068     -0.00000
    312       3.1081     -0.00000
    313       3.2059     -0.00000
    314       3.2103     -0.00000
    315       3.2305     -0.00000
    316       3.2318     -0.00000
    317       3.2870     -0.00000
    318       3.2891     -0.00000
    319       3.2905     -0.00000
    320       3.2908     -0.00000
    321       3.2919     -0.00000
    322       3.3602     -0.00000
    323       3.3660     -0.00000
    324       3.3824     -0.00000
    325       3.3852     -0.00000
    326       3.4056     -0.00000
    327       3.4070     -0.00000
    328       3.4567     -0.00000
    329       3.4716     -0.00000
    330       3.4721     -0.00000
    331       3.4746     -0.00000
    332       3.4757     -0.00000
    333       3.4942     -0.00000
    334       3.5624     -0.00000
    335       3.5645     -0.00000
    336       3.5662     -0.00000
    337       3.5687     -0.00000
    338       3.6403     -0.00000
    339       3.6452     -0.00000
    340       3.6621     -0.00000
    341       3.6676     -0.00000
    342       3.8962     -0.00000
    343       3.8966     -0.00000
    344       4.0220     -0.00000
    345       4.0340     -0.00000
    346       4.0359     -0.00000
    347       4.0394     -0.00000
    348       4.0418     -0.00000
    349       4.1103     -0.00000
    350       4.1151     -0.00000
    351       4.1413     -0.00000
    352       4.1428     -0.00000
    353       4.1615     -0.00000
    354       4.1733     -0.00000
    355       4.3641     -0.00000
    356       4.3653     -0.00000
    357       4.3679     -0.00000
    358       4.3691     -0.00000
    359       4.3804     -0.00000
    360       4.4061     -0.00000
    361       4.4084     -0.00000
    362       4.4161     -0.00000
    363       4.4616     -0.00000
    364       4.4670     -0.00000
    365       4.5724     -0.00000
    366       4.6225     -0.00000
    367       4.7241     -0.00000
    368       4.7260     -0.00000
    369       4.7271     -0.00000
    370       4.7302     -0.00000
    371       4.7483     -0.00000
    372       4.8280     -0.00000
    373       4.8312     -0.00000
    374       4.8575     -0.00000
    375       4.9281     -0.00000
    376       4.9323     -0.00000
    377       4.9352     -0.00000
    378       4.9409     -0.00000
    379       4.9660     -0.00000
    380       4.9665     -0.00000
    381       5.0639     -0.00000
    382       5.0669     -0.00000
    383       5.0787     -0.00000
    384       5.1031     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3970      2.00000
      2     -19.3935      2.00000
      3     -19.3776      2.00000
      4     -19.3729      2.00000
      5     -19.3667      2.00000
      6     -19.3633      2.00000
      7     -19.3579      2.00000
      8     -19.3442      2.00000
      9     -19.3327      2.00000
     10     -19.3275      2.00000
     11     -19.3232      2.00000
     12     -19.3148      2.00000
     13     -18.7540      2.00000
     14     -18.7357      2.00000
     15     -18.7234      2.00000
     16     -18.7213      2.00000
     17     -18.6936      2.00000
     18     -18.6892      2.00000
     19     -18.6800      2.00000
     20     -18.6750      2.00000
     21     -18.6653      2.00000
     22     -18.6649      2.00000
     23     -18.6422      2.00000
     24     -18.6402      2.00000
     25     -15.3878      2.00000
     26     -15.1657      2.00000
     27     -10.4406      2.00000
     28     -10.3890      2.00000
     29      -9.6916      2.00000
     30      -9.6873      2.00000
     31      -9.3508      2.00000
     32      -9.3389      2.00000
     33      -9.2517      2.00000
     34      -9.2501      2.00000
     35      -9.2478      2.00000
     36      -9.2452      2.00000
     37      -8.9527      2.00000
     38      -8.9467      2.00000
     39      -8.9421      2.00000
     40      -8.9338      2.00000
     41      -8.9315      2.00000
     42      -8.9178      2.00000
     43      -8.8139      2.00000
     44      -8.6240      2.00000
     45      -8.6131      2.00000
     46      -8.6105      2.00000
     47      -8.5955      2.00000
     48      -8.4753      2.00000
     49      -8.4613      2.00000
     50      -8.2831      2.00000
     51      -8.2726      2.00000
     52      -8.2692      2.00000
     53      -8.2558      2.00000
     54      -8.1531      2.00000
     55      -7.9978      2.00000
     56      -7.9968      2.00000
     57      -7.9938      2.00000
     58      -7.9923      2.00000
     59      -7.9351      2.00000
     60      -7.9337      2.00000
     61      -7.9221      2.00000
     62      -7.9198      2.00000
     63      -7.9170      2.00000
     64      -7.9114      2.00000
     65      -7.6783      2.00000
     66      -7.6781      2.00000
     67      -7.6749      2.00000
     68      -7.6740      2.00000
     69      -7.6450      2.00000
     70      -7.6416      2.00000
     71      -7.6397      2.00000
     72      -7.6264      2.00000
     73      -7.2907      2.00000
     74      -7.2824      2.00000
     75      -7.2789      2.00000
     76      -7.2642      2.00000
     77      -7.2481      2.00000
     78      -7.2476      2.00000
     79      -7.2425      2.00000
     80      -7.2381      2.00000
     81      -7.2340      2.00000
     82      -7.2250      2.00000
     83      -7.2218      2.00000
     84      -7.2146      2.00000
     85      -7.1981      2.00000
     86      -7.1901      2.00000
     87      -6.5236      2.00000
     88      -6.5205      2.00000
     89      -6.5181      2.00000
     90      -6.5158      2.00000
     91      -6.1024      2.00000
     92      -6.0958      2.00000
     93      -6.0737      2.00000
     94      -6.0733      2.00000
     95      -6.0604      2.00000
     96      -6.0499      2.00000
     97      -6.0157      2.00000
     98      -6.0099      2.00000
     99      -6.0078      2.00000
    100      -5.9855      2.00000
    101      -5.9832      2.00000
    102      -5.9185      2.00000
    103      -5.9155      2.00000
    104      -5.4582      2.00000
    105      -5.4444      2.00000
    106      -5.3241      2.00000
    107      -5.3151      2.00000
    108      -5.3035      2.00000
    109      -5.2929      2.00000
    110      -4.9819      2.00000
    111      -4.9809      2.00000
    112      -4.9763      2.00000
    113      -4.9758      2.00000
    114      -4.8491      2.00000
    115      -4.8316      2.00000
    116      -4.8068      2.00000
    117      -4.8044      2.00000
    118      -4.8004      2.00000
    119      -4.7988      2.00000
    120      -4.6980      2.00000
    121      -4.5360      2.00000
    122      -4.5353      2.00000
    123      -4.5268      2.00000
    124      -4.5252      2.00000
    125      -4.3065      2.00000
    126      -4.3052      2.00000
    127      -4.3026      2.00000
    128      -4.3013      2.00000
    129      -4.2869      2.00000
    130      -4.2725      2.00000
    131      -4.2218      2.00000
    132      -4.2189      2.00000
    133      -4.2166      2.00000
    134      -4.2144      2.00000
    135      -4.1750      2.00000
    136      -4.0350      2.00000
    137      -3.9305      2.00000
    138      -3.9270      2.00000
    139      -3.9233      2.00000
    140      -3.9159      2.00000
    141      -3.8913      2.00000
    142      -3.8435      2.00000
    143      -3.6398      2.00000
    144      -3.6339      2.00000
    145      -3.5544      2.00000
    146      -3.5527      2.00000
    147      -3.5461      2.00000
    148      -3.5443      2.00000
    149      -3.2911      2.00000
    150      -3.2889      2.00000
    151      -3.2869      2.00000
    152      -3.2795      2.00000
    153      -3.2239      2.00000
    154      -3.2162      2.00000
    155      -3.1980      2.00000
    156      -3.1900      2.00000
    157      -3.1684      2.00000
    158      -3.0897      2.00000
    159      -3.0877      2.00000
    160      -3.0824      2.00000
    161      -3.0754      2.00000
    162      -2.9847      2.00000
    163      -2.9801      2.00000
    164      -2.9763      2.00000
    165      -2.9716      2.00000
    166      -2.9427      2.00000
    167      -2.9349      2.00000
    168      -2.9321      2.00000
    169      -2.9302      2.00000
    170      -2.8905      2.00000
    171      -2.8864      2.00000
    172      -2.8815      2.00000
    173      -2.8791      2.00000
    174      -2.8633      2.00000
    175      -2.8569      2.00000
    176      -2.7549      2.00000
    177      -2.7271      2.00000
    178      -2.7220      2.00000
    179      -2.6917      2.00000
    180      -2.5964      2.00000
    181      -2.5950      2.00000
    182      -2.4348      2.00000
    183      -2.4273      2.00000
    184      -2.4171      2.00000
    185      -2.3580      2.00000
    186      -2.3437      2.00000
    187      -2.3395      2.00000
    188      -2.3355      2.00000
    189      -2.3312      2.00000
    190      -2.3171      2.00000
    191      -2.3157      2.00000
    192      -2.3122      2.00000
    193      -2.3109      2.00000
    194      -2.1697      2.00000
    195      -2.1625      2.00000
    196      -2.1605      2.00000
    197      -2.1578      2.00000
    198      -2.1506      2.00000
    199      -2.1438      2.00000
    200      -2.1406      2.00000
    201      -2.1390      2.00000
    202      -2.1360      2.00000
    203      -2.1326      2.00000
    204      -2.1313      2.00000
    205      -2.1225      2.00000
    206      -2.0368      2.00000
    207      -2.0358      2.00000
    208      -1.9585      2.00000
    209      -1.9201      2.00000
    210      -1.9190      2.00000
    211      -1.8752      2.00000
    212      -1.8683      2.00000
    213      -1.8676      2.00000
    214      -1.8616      2.00000
    215      -1.8514      2.00000
    216      -1.7261      2.00000
    217      -1.7097      2.00000
    218      -1.7068      2.00000
    219      -1.6997      2.00000
    220      -1.6391      2.00000
    221      -1.6309      2.00000
    222      -1.6174      2.00000
    223      -1.6086      2.00000
    224      -1.6029      2.00000
    225      -1.6024      2.00000
    226      -1.6011      2.00000
    227      -1.6003      2.00000
    228      -1.5752      2.00000
    229      -1.5053      2.00000
    230      -1.4984      2.00000
    231      -1.4962      2.00000
    232      -1.4945      2.00000
    233      -1.3799      2.00000
    234      -1.2981      2.00000
    235      -1.2957      2.00000
    236      -1.2013      2.00000
    237      -1.1968      2.00000
    238      -1.1891      2.00000
    239      -1.1836      2.00000
    240      -1.1197      2.00000
    241      -1.1118      2.00000
    242      -1.0135      2.00000
    243      -1.0014      2.00000
    244      -1.0010      2.00000
    245      -0.9937      2.00000
    246      -0.9729      2.00000
    247      -0.9693      2.00000
    248      -0.9653      2.00000
    249      -0.9628      2.00000
    250      -0.9618      2.00000
    251      -0.9572      2.00000
    252      -0.8862      2.00000
    253      -0.6308      2.00000
    254      -0.6236      2.00000
    255      -0.5601      2.00000
    256      -0.5593      2.00000
    257      -0.5578      2.00000
    258      -0.5574      2.00000
    259      -0.5290      2.00000
    260      -0.5275      2.00000
    261      -0.5268      2.00000
    262      -0.5246      2.00000
    263      -0.4902      2.00000
    264      -0.4871      2.00000
    265      -0.4850      2.00000
    266      -0.4845      2.00000
    267      -0.3807      2.00000
    268      -0.3762      2.00000
    269      -0.2492      2.00000
    270      -0.2421      2.00000
    271      -0.2385      2.00000
    272      -0.2325      2.00000
    273      -0.1434      2.00000
    274      -0.1338      2.00000
    275      -0.0925      2.00000
    276      -0.0885      2.00000
    277      -0.0516      2.00000
    278      -0.0468      2.00000
    279       0.0159      2.00000
    280       0.0179      2.00000
    281       0.0204      2.00000
    282       0.0239      2.00000
    283       0.1109      2.00000
    284       0.1139      2.00000
    285       0.1144      2.00000
    286       0.1217      2.00000
    287       0.4304      2.00000
    288       0.4310      2.00000
    289       0.4323      2.00000
    290       0.4335      2.00000
    291       0.6082      2.00000
    292       0.6099      2.00000
    293       0.6103      2.00000
    294       0.6130      2.00000
    295       0.6408      2.00000
    296       0.6437      2.00000
    297       1.7270      2.00072
    298       2.1124      1.98949
    299       2.5186     -0.07087
    300       2.5206     -0.07091
    301       2.7879     -0.00177
    302       2.7885     -0.00175
    303       3.0180     -0.00000
    304       3.0187     -0.00000
    305       3.3061     -0.00000
    306       3.3130     -0.00000
    307       3.3395     -0.00000
    308       3.3409     -0.00000
    309       3.3424     -0.00000
    310       3.3444     -0.00000
    311       3.4304     -0.00000
    312       3.4316     -0.00000
    313       3.4325     -0.00000
    314       3.4331     -0.00000
    315       3.6378     -0.00000
    316       3.6400     -0.00000
    317       3.6549     -0.00000
    318       3.6583     -0.00000
    319       3.6599     -0.00000
    320       3.6621     -0.00000
    321       3.6713     -0.00000
    322       3.6765     -0.00000
    323       3.6816     -0.00000
    324       3.6847     -0.00000
    325       3.7716     -0.00000
    326       3.7778     -0.00000
    327       3.7792     -0.00000
    328       3.7825     -0.00000
    329       4.0738     -0.00000
    330       4.0761     -0.00000
    331       4.0773     -0.00000
    332       4.0792     -0.00000
    333       4.0931     -0.00000
    334       4.0989     -0.00000
    335       4.2239     -0.00000
    336       4.2251     -0.00000
    337       4.2318     -0.00000
    338       4.2325     -0.00000
    339       4.3859     -0.00000
    340       4.3912     -0.00000
    341       4.3953     -0.00000
    342       4.3970     -0.00000
    343       4.4907     -0.00000
    344       4.4928     -0.00000
    345       4.4944     -0.00000
    346       4.4949     -0.00000
    347       4.5012     -0.00000
    348       4.5067     -0.00000
    349       4.5314     -0.00000
    350       4.5338     -0.00000
    351       4.5362     -0.00000
    352       4.5379     -0.00000
    353       4.5476     -0.00000
    354       4.5581     -0.00000
    355       4.8134     -0.00000
    356       4.8175     -0.00000
    357       4.8198     -0.00000
    358       4.8227     -0.00000
    359       4.9519     -0.00000
    360       4.9555     -0.00000
    361       4.9936     -0.00000
    362       4.9940     -0.00000
    363       4.9959     -0.00000
    364       4.9972     -0.00000
    365       5.0062     -0.00000
    366       5.0104     -0.00000
    367       5.1094     -0.00000
    368       5.1117     -0.00000
    369       5.1189     -0.00000
    370       5.1211     -0.00000
    371       5.1364     -0.00000
    372       5.1435     -0.00000
    373       5.2890     -0.00000
    374       5.2899     -0.00000
    375       5.3788     -0.00000
    376       5.3837     -0.00000
    377       5.3849     -0.00000
    378       5.3892     -0.00000
    379       5.4182     -0.00000
    380       5.4214     -0.00000
    381       5.4244     -0.00000
    382       5.4272     -0.00000
    383       5.6417     -0.00000
    384       5.6713     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.415  36.863  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.003  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.001   0.000   0.000  -0.000  -0.000
  0.001   0.002   2.899  -0.003   0.000  -0.649   0.000   0.000
 -0.003  -0.001  -0.003   2.891   0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000   0.000   2.935   0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000   0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
 -0.000  -0.000   0.000   0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22940.52493-33038.63450 23350.44707    58.86696   -61.62262    99.28229
  Hartree 29821.25115-23873.10089 29101.94808    35.83514   -50.13928    68.96169
  E(xc)   -2172.38855 -2175.63065 -2169.19573     0.08705    -0.05000     0.09407
  Local  -60189.28294 49406.94741-59781.23269   -91.35801   109.07279  -165.45693
  n-local  2961.51183  2966.72591  2977.63231     0.71052     0.32120     0.67713
  augment  -398.07846  -385.10835  -397.82446    -0.14847     0.10198    -0.10278
  Kinetic  6765.82252  6805.32395  6599.87452    -4.04591     2.45711    -3.46745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -8.2885204    -31.1261076    -55.9998775     -0.0527003      0.1411662     -0.0119919
  in kB       -3.6765090    -13.8064948    -24.8396628     -0.0233761      0.0626166     -0.0053192
  external PRESSURE =     -14.1075555 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.399E-01 0.277E+02 0.164E+01   -.343E-01 -.277E+02 -.164E+01   -.616E-02 -.595E-01 0.441E-01   -.910E-05 -.634E-04 -.175E-03
   0.249E-01 -.161E+02 0.170E+01   -.240E-01 0.160E+02 -.170E+01   -.231E-02 0.641E-01 -.497E-01   -.103E-04 0.242E-04 -.102E-03
   0.560E-01 0.275E+02 0.154E+01   -.510E-01 -.275E+02 -.152E+01   -.715E-02 -.580E-01 -.640E-01   0.409E-04 -.155E-03 -.191E-04
   0.551E-01 -.164E+02 0.890E+00   -.501E-01 0.164E+02 -.895E+00   -.619E-02 0.707E-01 0.497E-01   0.347E-04 -.181E-04 -.222E-03
   0.261E+01 -.145E+03 -.355E+02   -.262E+01 0.144E+03 0.371E+02   -.182E-01 0.126E+01 -.152E+01   -.234E-03 0.460E-02 0.322E-03
   0.455E+01 0.158E+03 0.564E+02   -.451E+01 -.157E+03 -.580E+02   -.662E-01 -.124E+01 0.162E+01   -.406E-03 -.337E-02 0.128E-03
   0.322E+01 -.139E+03 0.647E+02   -.325E+01 0.137E+03 -.662E+02   0.186E-01 0.140E+01 0.148E+01   -.832E-03 0.505E-02 0.101E-02
   0.277E+01 0.162E+03 -.459E+02   -.284E+01 -.161E+03 0.475E+02   0.530E-01 -.142E+01 -.159E+01   -.724E-03 -.471E-02 -.984E-03
   0.842E+00 0.107E+03 0.689E+01   -.813E+00 -.108E+03 -.716E+01   -.271E-01 0.212E+00 0.279E+00   -.294E-03 -.235E-02 0.484E-03
   0.519E+00 -.990E+02 0.316E+01   -.493E+00 0.993E+02 -.283E+01   -.229E-01 -.257E+00 -.347E+00   -.267E-03 0.280E-02 0.156E-03
   0.883E+00 0.104E+03 0.102E+01   -.848E+00 -.105E+03 -.666E+00   -.408E-01 0.266E+00 -.370E+00   -.441E-03 -.205E-02 0.779E-03
   0.796E+00 -.101E+03 0.582E+01   -.747E+00 0.101E+03 -.618E+01   -.390E-01 -.245E+00 0.390E+00   -.500E-03 0.205E-02 -.212E-03
   -.550E-02 -.585E+02 0.388E+01   -.130E-01 0.584E+02 -.374E+01   0.939E-02 0.213E+00 -.131E+00   -.694E-04 0.728E-03 0.444E-03
   -.119E-01 0.714E+02 0.140E+01   -.165E-01 -.713E+02 -.157E+01   0.114E-01 -.256E+00 0.163E+00   -.645E-04 -.296E-03 -.393E-03
   0.122E+00 -.567E+02 0.296E+01   -.130E+00 0.566E+02 -.306E+01   0.975E-03 0.145E+00 0.717E-01   -.426E-04 0.102E-02 0.470E-03
   0.136E+00 0.717E+02 0.136E+01   -.137E+00 -.715E+02 -.124E+01   -.493E-02 -.204E+00 -.115E+00   0.667E-05 -.271E-03 -.163E-03
   0.145E-01 0.275E+02 -.784E+00   -.143E-01 -.274E+02 0.775E+00   -.278E-02 -.557E-01 0.557E-01   -.666E-05 -.132E-03 -.100E-04
   0.202E-01 -.143E+02 0.146E+00   -.153E-01 0.143E+02 -.135E+00   -.547E-02 0.655E-01 -.557E-01   0.118E-05 0.560E-03 0.973E-04
   0.296E-01 0.275E+02 -.138E+01   -.260E-01 -.275E+02 0.139E+01   -.529E-02 -.656E-01 -.505E-01   -.208E-04 -.686E-04 0.257E-03
   0.502E-01 -.145E+02 0.106E+01   -.471E-01 0.144E+02 -.108E+01   -.443E-02 0.642E-01 0.567E-01   -.715E-05 0.516E-03 -.108E-03
   0.142E+01 -.130E+03 -.575E+02   -.138E+01 0.128E+03 0.590E+02   -.576E-01 0.130E+01 -.146E+01   0.164E-03 0.461E-02 -.174E-03
   0.296E+01 0.146E+03 0.526E+02   -.294E+01 -.145E+03 -.541E+02   -.332E-01 -.133E+01 0.152E+01   -.152E-03 -.479E-02 0.117E-02
   0.153E+01 -.137E+03 0.399E+02   -.158E+01 0.136E+03 -.414E+02   0.474E-01 0.130E+01 0.141E+01   -.363E-03 0.516E-02 0.143E-03
   0.233E+01 0.149E+03 -.465E+02   -.239E+01 -.147E+03 0.480E+02   0.636E-01 -.135E+01 -.149E+01   -.472E-03 -.429E-02 0.670E-03
   0.389E+00 0.103E+03 0.101E+01   -.378E+00 -.103E+03 -.133E+01   -.745E-02 0.271E+00 0.342E+00   -.102E-03 -.310E-02 -.977E-04
   0.216E+00 -.879E+02 -.238E+01   -.186E+00 0.882E+02 0.270E+01   -.337E-01 -.273E+00 -.336E+00   -.150E-03 0.257E-02 -.402E-04
   0.496E+00 0.104E+03 -.668E+01   -.454E+00 -.104E+03 0.702E+01   -.392E-01 0.268E+00 -.366E+00   -.208E-03 -.298E-02 0.313E-04
   0.846E+00 -.888E+02 0.632E+01   -.807E+00 0.891E+02 -.673E+01   -.420E-01 -.296E+00 0.446E+00   -.442E-03 0.219E-02 0.213E-03
   -.535E-01 -.557E+02 -.116E+01   0.387E-01 0.555E+02 0.131E+01   0.407E-02 0.235E+00 -.148E+00   -.400E-04 0.127E-02 -.536E-04
   0.176E-02 0.688E+02 -.147E+00   -.173E-01 -.687E+02 0.430E-02   0.530E-02 -.208E+00 0.141E+00   -.472E-04 -.109E-02 -.118E-03
   0.288E-01 -.565E+02 -.318E+01   -.402E-01 0.564E+02 0.306E+01   0.314E-02 0.168E+00 0.971E-01   -.209E-04 0.115E-02 -.583E-04
   0.460E-01 0.690E+02 0.161E+01   -.592E-01 -.688E+02 -.149E+01   -.166E-03 -.183E+00 -.114E+00   -.138E-03 -.933E-03 -.484E-04
   0.183E-01 0.278E+02 -.961E+00   -.172E-01 -.278E+02 0.944E+00   -.392E-02 -.627E-01 0.720E-01   0.904E-05 -.200E-04 0.363E-04
   0.124E-01 -.159E+02 -.176E+01   -.111E-01 0.159E+02 0.178E+01   -.333E-02 0.519E-01 -.679E-01   -.145E-04 0.201E-03 0.151E-03
   0.438E-01 0.278E+02 -.485E-01   -.427E-01 -.277E+02 0.539E-01   -.430E-02 -.587E-01 -.557E-01   -.152E-04 -.828E-04 0.934E-04
   0.209E-01 -.154E+02 -.204E+01   -.219E-01 0.153E+02 0.204E+01   -.136E-02 0.690E-01 0.590E-01   -.208E-04 0.333E-03 0.108E-04
   0.236E+01 -.156E+03 -.611E+02   -.235E+01 0.155E+03 0.625E+02   -.184E-01 0.124E+01 -.136E+01   0.236E-03 0.544E-02 -.510E-03
   0.211E+01 0.160E+03 0.433E+02   -.212E+01 -.158E+03 -.447E+02   0.143E-01 -.118E+01 0.138E+01   0.471E-03 -.537E-02 -.705E-03
   0.234E+01 -.159E+03 0.510E+02   -.239E+01 0.158E+03 -.525E+02   0.477E-01 0.127E+01 0.142E+01   -.293E-03 0.549E-02 -.556E-05
   0.240E+01 0.156E+03 -.618E+02   -.242E+01 -.154E+03 0.632E+02   0.187E-01 -.127E+01 -.141E+01   -.268E-03 -.587E-02 -.117E-02
   0.299E+00 0.110E+03 0.516E+00   -.279E+00 -.110E+03 -.850E+00   -.178E-01 0.278E+00 0.346E+00   -.706E-05 -.206E-02 -.226E-03
   0.205E+00 -.972E+02 -.907E+01   -.186E+00 0.975E+02 0.945E+01   -.123E-01 -.313E+00 -.403E+00   -.131E-03 0.224E-02 -.404E-03
   0.808E+00 0.110E+03 -.250E+01   -.762E+00 -.110E+03 0.285E+01   -.547E-01 0.308E+00 -.378E+00   -.398E-03 -.140E-02 0.397E-05
   0.396E+00 -.942E+02 -.419E+01   -.360E+00 0.944E+02 0.385E+01   -.421E-01 -.237E+00 0.359E+00   -.204E-03 0.236E-02 -.827E-03
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   0.481E+01 0.502E+01 -.947E+01   -.450E+01 -.981E+01 0.125E+02   -.240E+00 0.476E+01 -.294E+01   0.852E-03 0.483E-04 -.286E-03
   -.382E+02 -.263E+02 0.267E+01   0.399E+02 0.287E+02 -.274E+01   -.181E+01 -.242E+01 0.602E-01   -.410E-03 0.167E-03 0.702E-03
   -.345E+02 -.107E+02 0.510E+01   0.360E+02 0.814E+01 -.534E+01   -.153E+01 0.260E+01 0.237E+00   -.213E-03 -.249E-03 0.494E-03
   -.257E+02 -.959E+02 -.194E+02   0.281E+02 0.960E+02 0.106E+02   -.248E+01 -.976E-01 0.894E+01   0.132E-02 -.361E-03 -.979E-04
   -.356E+02 -.834E+02 0.276E+02   0.412E+02 0.828E+02 -.201E+02   -.559E+01 0.607E+00 -.739E+01   -.147E-03 -.758E-03 0.358E-02
   0.127E+02 -.110E+03 -.129E+03   -.132E+02 0.113E+03 0.131E+03   0.418E+00 -.270E+01 -.214E+01   0.465E-02 0.127E-02 -.376E-03
   0.314E+02 -.445E+02 -.117E+03   -.323E+02 0.418E+02 0.119E+03   0.800E+00 0.274E+01 -.200E+01   0.455E-02 -.218E-02 0.210E-02
   0.317E+02 -.103E+03 0.110E+03   -.328E+02 0.106E+03 -.112E+03   0.885E+00 -.288E+01 0.171E+01   0.942E-02 -.268E-02 0.439E-02
   0.492E+02 -.361E+02 0.122E+03   -.506E+02 0.336E+02 -.124E+03   0.127E+01 0.262E+01 0.191E+01   0.838E-02 -.166E-02 0.265E-02
 -----------------------------------------------------------------------------------------------
   0.444E+03 0.113E+01 -.773E+00   0.590E-12 -.117E-11 -.284E-12   -.444E+03 -.102E+01 0.807E+00   0.113E+00 -.120E-02 0.125E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001023     -0.008718      0.050221
      0.00000     12.39458      3.05075        -0.001776      0.020483     -0.050278
      1.93346     10.46111      5.78509        -0.002431     -0.017926     -0.047526
      1.93346     12.39458      1.68358        -0.001438      0.019883      0.044942
      0.02308     18.28268      4.41040        -0.031145     -0.081847      0.035745
      0.02099      4.57081      3.05289        -0.024984      0.067690     -0.037102
      1.95919     18.26789      5.79353        -0.014702     -0.030951     -0.016285
      1.95761      4.58265      1.67206        -0.018705      0.015321     -0.011676
     -0.01289      6.56805      4.40159         0.001160     -0.039954      0.012006
     -0.00683     16.28420      3.06896         0.001906      0.021319     -0.019902
      1.92366      6.57195      5.80271        -0.005922     -0.013680     -0.014068
      1.92362     16.28125      1.66159         0.008625      0.004414      0.021037
      0.00000     14.32804      4.41792        -0.009547      0.065771      0.010386
      0.00000      8.52765      3.05075        -0.017424     -0.077789     -0.004186
      1.93346     14.32804      5.78509        -0.006907      0.025549     -0.028347
      1.93346      8.52765      1.68358        -0.005706     -0.054706      0.011289
      0.00000     10.46111      9.88659        -0.002957     -0.020568      0.046255
      0.00000     12.39458      8.51942        -0.001000      0.021257     -0.045444
      1.93346     10.46111     11.25376        -0.002118     -0.019143     -0.041281
      1.93346     12.39458      7.15225        -0.001708      0.018748      0.042759
      0.02108     18.28837      9.86931        -0.022474     -0.075708      0.033653
      0.01498      4.56828      8.53276        -0.014266      0.052982     -0.013408
      1.95358     18.28151     11.26266        -0.007427     -0.070408     -0.043918
      1.94678      4.57443      7.14157         0.002603      0.046898      0.012040
     -0.00904      6.56997      9.86814         0.003660     -0.012848      0.022686
     -0.00614     16.28547      8.53540        -0.004746      0.005753     -0.015362
      1.92470      6.57099     11.27415         0.001947     -0.013289     -0.026317
      1.93008     16.27873      7.13422        -0.004449     -0.003642      0.044507
      0.00000     14.32804      9.88659        -0.011207      0.068654      0.003210
      0.00000      8.52765      8.51942        -0.010686     -0.063706     -0.002167
      1.93346     14.32804     11.25376        -0.008685      0.049210     -0.018426
      1.93346      8.52765      7.15225        -0.013922     -0.046013      0.011570
      0.00000     10.46111     15.35526        -0.003161     -0.022208      0.054691
      0.00000     12.39458     13.98809        -0.002492      0.024195     -0.046458
      1.93346     10.46111      0.31642        -0.003589     -0.007888     -0.050553
      1.93346     12.39458     12.62092        -0.002759      0.016325      0.052090
      0.01437     18.28054     15.33783        -0.009681     -0.083323      0.049707
      0.01321      4.56432     14.00129         0.006680      0.083445     -0.049729
      1.94735     18.27849      0.32405        -0.004558     -0.089111     -0.054898
      1.94840      4.56851     12.60787        -0.000849      0.092528      0.045402
     -0.00853      6.56773     15.33742         0.002166     -0.014719      0.011205
     -0.00804     16.28178     14.00348         0.006509      0.016005     -0.026426
      1.92930      6.57328      0.33162        -0.008934     -0.005547     -0.029030
      1.92797     16.28333     12.60079        -0.006480      0.003702      0.016247
      0.00000     14.32804     15.35526        -0.012447      0.040415      0.010910
      0.00000      8.52765     13.98809        -0.012159     -0.070461     -0.000293
      1.93346     14.32804      0.31642        -0.018582      0.044930     -0.045492
      1.93346      8.52765     12.62092        -0.013838     -0.059380      0.028542
      3.86693     10.46111      4.41792        -0.003761     -0.005757      0.037498
      3.86693     12.39458      3.05075        -0.002265      0.015732     -0.036130
      5.80039     10.46111      5.78509        -0.004314     -0.022109     -0.054373
      5.80039     12.39458      1.68358        -0.003420      0.022949      0.047656
      3.88235     18.26592      4.38664         0.015016     -0.071671      0.071830
      3.88166      4.58084      3.07379         0.019974      0.037046     -0.024127
      5.81201     18.28487      5.78957         0.010549     -0.080051     -0.028819
      5.81039      4.56302      1.67187         0.015766      0.092816      0.005802
      3.85851      6.57742      4.40269         0.007301     -0.014888      0.034275
      3.85863     16.27078      3.05903         0.019501      0.027681     -0.019322
      5.78954      6.56195      5.81025         0.013626      0.001949     -0.016484
      5.79515     16.28617      1.66220         0.005084     -0.008969      0.003718
      3.86693     14.32804      4.41792        -0.009083      0.021469      0.010978
      3.86693      8.52765      3.05075        -0.005514     -0.024598     -0.012625
      5.80039     14.32804      5.78509        -0.004954      0.052402     -0.024085
      5.80039      8.52765      1.68358        -0.008460     -0.061185      0.011449
      3.86693     10.46111      9.88659        -0.004063     -0.019663      0.040803
      3.86693     12.39458      8.51942        -0.003292      0.017698     -0.038600
      5.80039     10.46111     11.25376        -0.002288     -0.021836     -0.044259
      5.80039     12.39458      7.15225        -0.003317      0.021102      0.048347
      3.88476     18.28027      9.86291         0.000470     -0.089282      0.053007
      3.87856      4.57142      8.53988         0.023177      0.081479     -0.070530
      5.81735     18.29314     11.26184        -0.002126     -0.110996     -0.036077
      5.81224      4.55205      7.14130         0.003111      0.093142      0.007124
      3.85693      6.57409      9.86856         0.014258     -0.018893      0.029344
      3.86334     16.27803      8.53691         0.011196      0.011753     -0.026313
      5.79089      6.56871     11.27295         0.011929     -0.003603     -0.014745
      5.79445     16.28653      7.12796         0.012671     -0.003961      0.030496
      3.86693     14.32804      9.88659        -0.001322      0.021717      0.020009
      3.86693      8.52765      8.51942        -0.009673     -0.044579     -0.009828
      5.80039     14.32804     11.25376        -0.008333      0.056847     -0.019231
      5.80039      8.52765      7.15225        -0.007255     -0.082438      0.007893
      3.86693     10.46111     15.35526        -0.002771     -0.020311      0.051708
      3.86693     12.39458     13.98809        -0.002955      0.021203     -0.042452
      5.80039     10.46111      0.31642        -0.002677     -0.011447     -0.054298
      5.80039     12.39458     12.62092        -0.001016      0.019702      0.056046
      3.88246     18.27676     15.33669         0.011494     -0.091232      0.071252
      3.88170      4.57045     14.00301         0.010885      0.090626     -0.065159
      5.81661     18.29052      0.32956        -0.003062     -0.113055     -0.048730
      5.81450      4.56281     12.60380         0.006241      0.099462      0.040211
      3.86221      6.57238     15.33467         0.005293     -0.016703      0.025258
      3.86225     16.27873     14.00371         0.007339      0.019601     -0.026743
      5.79238      6.56736      0.33905         0.003422     -0.007483     -0.025681
      5.79409     16.28865     12.59461         0.002713     -0.013188      0.033564
      3.86693     14.32804     15.35526        -0.001986      0.031382      0.021318
      3.86693      8.52765     13.98809        -0.001109     -0.038669     -0.018844
      5.80039     14.32804      0.31642         0.001071      0.071092     -0.028321
      5.80039      8.52765     12.62092        -0.009719     -0.072049      0.018688
      7.38235     24.94338      8.62065        -0.081946      0.013526     -0.061818
      0.12299      3.24415      4.10423        -0.018247      0.027941     -0.019261
      2.03790      3.27035      0.59810         0.096964      0.085136      0.110433
      0.10225      3.26806      9.61791         0.028697      0.058752     -0.051140
      2.01656      3.27636      6.05244         0.083306      0.081203      0.099747
      0.08939      3.26432     15.08155        -0.066221      0.009447      0.080420
      2.02341      3.27534     11.51733         0.031911      0.036225      0.017302
      3.95219      3.28923      4.16706         0.052723      0.049904     -0.062035
      5.87393      3.26675      0.58630         0.131080      0.042877      0.079186
      3.95355      3.27975      9.62946        -0.061901      0.004231      0.072834
      5.87820      3.25679      6.05630         0.098720      0.073208      0.036720
      3.95738      3.28236     15.09717        -0.084723     -0.004566      0.057588
      5.88646      3.26889     11.51464         0.019574      0.048667      0.015646
      0.11261     19.59357      3.34084        -0.029684     -0.017289     -0.012716
      2.04654     19.56945      6.87692         0.001210     -0.046696     -0.034715
      0.10960     19.58984      8.78833        -0.052148     -0.008996     -0.031710
      2.03016     19.57855     12.34899         0.054214     -0.029015     -0.026279
      0.09326     19.57566     14.25195        -0.031983     -0.007754     -0.059859
      2.01829     19.57585      1.40931         0.024037     -0.026949     -0.013256
      3.95217     19.55567      3.29478        -0.018190      0.006975     -0.038479
      5.87021     19.58055      6.87372         0.091848     -0.016699     -0.007111
      3.96375     19.55827      8.75701        -0.011144     -0.001830      0.020113
      5.88901     19.58260     12.35616         0.033823     -0.024798     -0.026692
      3.95887     19.56373     14.24208        -0.080544      0.015048     -0.091488
      5.88954     19.58544      1.41429         0.010292     -0.034757      0.024381
      7.08427      3.11280      4.71884        -0.032597      0.058324      0.079210
      1.27773      3.18635     -0.04304        -0.108912     -0.006774     -0.091165
      7.07924      3.18925     10.27036        -0.043991      0.005610      0.010054
      1.26466      3.21043      5.39478        -0.041571     -0.022205     -0.035480
      7.05918      3.18611     15.73007         0.092340      0.017118     -0.059272
      1.27258      3.21560     10.85159        -0.015003     -0.022214      0.022853
      3.20398      3.22665      4.83479        -0.052315     -0.019367     -0.031130
      5.12728      3.20959     -0.08046        -0.078663     -0.007933     -0.022910
      3.20155      3.21607     10.29886         0.057748     -0.006753     -0.103557
      5.13480      3.22302      5.38299        -0.053748     -0.047032      0.006212
      3.20349      3.21971     15.76400         0.065827     -0.006967     -0.104308
      5.13301      3.21326     10.85057         0.009416     -0.017819      0.032119
      7.07972     19.69238      2.70546         0.003489     -0.033064     -0.017897
      1.29162     19.64783      7.53284        -0.022584      0.011830     -0.013543
      7.08013     19.68116      8.14526         0.028367     -0.033797      0.015932
      1.27581     19.64896     13.00617        -0.039076      0.003813      0.008018
      7.07059     19.64166     13.59186         0.047304      0.013288      0.057334
      1.26259     19.64230      2.06647         0.012759      0.017523      0.003039
      3.19975     19.62087      2.62790         0.021794      0.010561      0.084086
      5.12527     19.61735      7.54935         0.001480      0.033694     -0.023364
      3.21702     19.61625      8.08191        -0.016667      0.018714      0.082507
      5.13879     19.63538     13.02364        -0.019981      0.018493     -0.028586
      3.20617     19.62391     13.57235         0.072992      0.015660      0.116731
      5.13593     19.63202      2.07884         0.010287      0.031967     -0.036451
      6.48721     27.03658     10.40917         0.067911      0.036736     -0.045591
      5.51486     26.06246     11.54397         0.074813      0.130881     -0.087760
      7.26846     26.23840     11.80564        -0.004394     -0.011206     -0.031077
      7.07154     23.43934     11.70181         0.024779      0.007683     -0.011949
      5.36506     23.89522     11.47809         0.036373     -0.134263     -0.086555
      6.17276     22.86777     10.26410         0.075216      0.003539     -0.010529
      6.22853     27.16894      7.17938         0.076702      0.030905      0.062179
      6.60318     26.46097      5.58268         0.006071     -0.006491      0.022059
      4.96981     26.28048      6.27227         0.154001      0.141124      0.091171
      4.82346     24.08637      6.20406         0.113636     -0.163492      0.075544
      6.42032     23.73465      5.49642         0.009165     -0.000162      0.019259
      5.94881     22.98223      7.04651         0.073183     -0.030165      0.047490
      0.52295     26.15740      8.59315        -0.054003     -0.013482     -0.002503
      0.38030     23.64295      8.50351        -0.064425      0.008488     -0.001204
      6.68355     24.93155     10.20929        -0.070674     -0.029597      0.118269
      6.41909     25.05282      7.17801         0.022310     -0.038744      0.096285
      6.49173     26.12566     11.02146        -0.077845     -0.086806      0.021677
      6.31881     23.72329     10.93943        -0.068359      0.068574     -0.065127
      6.05153     26.30161      6.53184        -0.186525     -0.063901     -0.103116
      5.89113     23.90556      6.45607        -0.140024      0.101750     -0.061791
 -----------------------------------------------------------------------------------
    total drift:                                0.061844      0.111223      0.046540


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.5435360033 eV

  energy  without entropy=     -902.6321311503  energy(sigma->0) =     -902.57306772
 
 d Force = 0.2759109E-01[ 0.158E-02, 0.536E-01]  d Energy = 0.2750791E-01 0.832E-04
 d Force =-0.7174571E+02[-0.718E+02,-0.717E+02]  d Ewald  =-0.7174588E+02 0.176E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.027508  1 .order   -0.027591   -0.053605   -0.001577
  (g-gl).g = 0.841E-01      g.g   = 0.959E-01  gl.gl    = 0.259E+00
 g(Force)  = 0.959E-01   g(Stress)= 0.000E+00 ortho     = 0.634E-02
 gamma     =   0.32445
 trial     =   0.54718
 opt step  =   0.56377  (harmonic =   0.56377) maximal distance =0.00778312
 next E    =  -902.543643   (d E  =  -0.02762)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   71(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.9490410E-05  (-0.8590853E-03)
 number of electron     595.9999962 magnetization 
 augmentation part       -4.7203047 magnetization 

  free energy =  -0.902543544196E+03  energy without entropy=  -0.902632222820E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   71(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3301723E-04  (-0.3377686E-04)
 number of electron     595.9999962 magnetization 
 augmentation part       -4.7201441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8175
  0.8175

  free energy =  -0.902543577214E+03  energy without entropy=  -0.902632425667E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   71(   3)  ---------------------------------------



 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2078603E-05  (-0.1450613E-05)
 number of electron     595.9999962 magnetization 
 augmentation part       -4.7201441 magnetization 

  free energy =  -0.902543579292E+03  energy without entropy=  -0.902632196575E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6459       2 -87.6454       3 -87.6413       4 -87.6438       5 -88.0372
       6 -88.0497       7 -88.0288       8 -88.0333       9 -87.6422      10 -87.6353
      11 -87.6319      12 -87.6286      13 -87.6565      14 -87.6613      15 -87.6529
      16 -87.6584      17 -87.6426      18 -87.6437      19 -87.6423      20 -87.6418
      21 -88.0462      22 -88.0319      23 -88.0422      24 -88.0287      25 -87.6308
      26 -87.6390      27 -87.6292      28 -87.6300      29 -87.6557      30 -87.6514
      31 -87.6535      32 -87.6512      33 -87.6424      34 -87.6405      35 -87.6438
      36 -87.6427      37 -88.0199      38 -88.0249      39 -88.0285      40 -88.0281
      41 -87.6339      42 -87.6304      43 -87.6314      44 -87.6343      45 -87.6502
      46 -87.6528      47 -87.6518      48 -87.6522      49 -87.6399      50 -87.6395
      51 -87.6448      52 -87.6440      53 -88.0161      54 -88.0298      55 -88.0187
      56 -88.0395      57 -87.6262      58 -87.6179      59 -87.6312      60 -87.6265
      61 -87.6501      62 -87.6524      63 -87.6531      64 -87.6551      65 -87.6407
      66 -87.6410      67 -87.6426      68 -87.6449      69 -88.0381      70 -88.0191
      71 -88.0461      72 -88.0163      73 -87.6246      74 -87.6290      75 -87.6271
      76 -87.6307      77 -87.6493      78 -87.6499      79 -87.6517      80 -87.6527
      81 -87.6419      82 -87.6415      83 -87.6442      84 -87.6437      85 -88.0216
      86 -88.0264      87 -88.0178      88 -88.0244      89 -87.6278      90 -87.6279
      91 -87.6337      92 -87.6351      93 -87.6520      94 -87.6496      95 -87.6504
      96 -87.6505      97 -86.2744      98 -74.9036      99 -74.8675     100 -74.8401
     101 -74.8347     102 -74.8087     103 -74.8274     104 -74.8182     105 -74.8038
     106 -74.8122     107 -74.7366     108 -74.8212     109 -74.7991     110 -74.8671
     111 -74.8542     112 -74.8595     113 -74.8519     114 -74.8156     115 -74.8463
     116 -74.8171     117 -74.7634     118 -74.8261     119 -74.8282     120 -74.8208
     121 -74.7750     122 -38.3794     123 -38.2868     124 -38.2052     125 -38.2229
     126 -38.1649     127 -38.1525     128 -38.1460     129 -38.1673     130 -38.0995
     131 -38.1142     132 -38.1216     133 -38.1255     134 -38.2708     135 -38.2067
     136 -38.2424     137 -38.2054     138 -38.1461     139 -38.1984     140 -38.1179
     141 -38.0917     142 -38.1070     143 -38.1507     144 -38.1068     145 -38.1135
     146 -35.0143     147 -34.7696     148 -34.6631     149 -34.6786     150 -34.7830
     151 -34.9962     152 -35.0229     153 -34.6630     154 -34.7087     155 -34.7152
     156 -34.6616     157 -35.0154     158 -33.4414     159 -33.4438     160 -65.9868
     161 -65.9978     162 -52.1182     163 -52.1230     164 -52.1108     165 -52.1088
 
 
 
 E-fermi :   2.2768     XC(G=0):  -6.8240     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5253      2.00000
      2     -19.5169      2.00000
      3     -19.4988      2.00000
      4     -19.4934      2.00000
      5     -19.4905      2.00000
      6     -19.4856      2.00000
      7     -19.0635      2.00000
      8     -19.0356      2.00000
      9     -19.0341      2.00000
     10     -19.0316      2.00000
     11     -19.0310      2.00000
     12     -19.0127      2.00000
     13     -18.9988      2.00000
     14     -18.9985      2.00000
     15     -18.9975      2.00000
     16     -18.9964      2.00000
     17     -18.9918      2.00000
     18     -18.9745      2.00000
     19     -18.5865      2.00000
     20     -18.5801      2.00000
     21     -18.5744      2.00000
     22     -18.5703      2.00000
     23     -18.5349      2.00000
     24     -18.5342      2.00000
     25     -15.3865      2.00000
     26     -15.1641      2.00000
     27     -10.4411      2.00000
     28     -10.3894      2.00000
     29     -10.2169      2.00000
     30      -9.8605      2.00000
     31      -9.7484      2.00000
     32      -9.7466      2.00000
     33      -9.4173      2.00000
     34      -9.4110      2.00000
     35      -9.4078      2.00000
     36      -9.0144      2.00000
     37      -9.0033      2.00000
     38      -8.9167      2.00000
     39      -8.8128      2.00000
     40      -8.6126      2.00000
     41      -8.5985      2.00000
     42      -8.3784      2.00000
     43      -8.3779      2.00000
     44      -8.3441      2.00000
     45      -8.2552      2.00000
     46      -8.2491      2.00000
     47      -8.2382      2.00000
     48      -8.2359      2.00000
     49      -8.1525      2.00000
     50      -8.1061      2.00000
     51      -8.0997      2.00000
     52      -8.0983      2.00000
     53      -8.0957      2.00000
     54      -8.0933      2.00000
     55      -8.0918      2.00000
     56      -8.0213      2.00000
     57      -8.0100      2.00000
     58      -8.0064      2.00000
     59      -8.0033      2.00000
     60      -8.0021      2.00000
     61      -7.9997      2.00000
     62      -7.9962      2.00000
     63      -7.9896      2.00000
     64      -7.8204      2.00000
     65      -7.8137      2.00000
     66      -7.8133      2.00000
     67      -7.8070      2.00000
     68      -7.7841      2.00000
     69      -7.7719      2.00000
     70      -7.6730      2.00000
     71      -7.4300      2.00000
     72      -7.4233      2.00000
     73      -7.3797      2.00000
     74      -7.3781      2.00000
     75      -7.3762      2.00000
     76      -7.3747      2.00000
     77      -7.2130      2.00000
     78      -7.2027      2.00000
     79      -7.1921      2.00000
     80      -7.1819      2.00000
     81      -7.0021      2.00000
     82      -6.9992      2.00000
     83      -6.9677      2.00000
     84      -6.8627      2.00000
     85      -6.8608      2.00000
     86      -6.7519      2.00000
     87      -6.7513      2.00000
     88      -6.7493      2.00000
     89      -6.7486      2.00000
     90      -6.4417      2.00000
     91      -6.1809      2.00000
     92      -6.1742      2.00000
     93      -6.1644      2.00000
     94      -6.1581      2.00000
     95      -6.1102      2.00000
     96      -6.1065      2.00000
     97      -6.1013      2.00000
     98      -6.0341      2.00000
     99      -6.0334      2.00000
    100      -6.0296      2.00000
    101      -6.0276      2.00000
    102      -6.0103      2.00000
    103      -5.6460      2.00000
    104      -5.4807      2.00000
    105      -5.4673      2.00000
    106      -5.4206      2.00000
    107      -5.4114      2.00000
    108      -5.3755      2.00000
    109      -5.3750      2.00000
    110      -5.3730      2.00000
    111      -5.3717      2.00000
    112      -5.1110      2.00000
    113      -5.1108      2.00000
    114      -5.1101      2.00000
    115      -5.1098      2.00000
    116      -5.0591      2.00000
    117      -5.0008      2.00000
    118      -5.0007      2.00000
    119      -4.8659      2.00000
    120      -4.8580      2.00000
    121      -4.8569      2.00000
    122      -4.8504      2.00000
    123      -4.6975      2.00000
    124      -4.6690      2.00000
    125      -4.6598      2.00000
    126      -4.6558      2.00000
    127      -4.6519      2.00000
    128      -4.6424      2.00000
    129      -4.6345      2.00000
    130      -4.6304      2.00000
    131      -4.6245      2.00000
    132      -4.5131      2.00000
    133      -4.3820      2.00000
    134      -4.3739      2.00000
    135      -4.3349      2.00000
    136      -4.3343      2.00000
    137      -4.1741      2.00000
    138      -4.1516      2.00000
    139      -4.1498      2.00000
    140      -4.0732      2.00000
    141      -4.0709      2.00000
    142      -4.0321      2.00000
    143      -4.0109      2.00000
    144      -3.8909      2.00000
    145      -3.8430      2.00000
    146      -3.7351      2.00000
    147      -3.7329      2.00000
    148      -3.5875      2.00000
    149      -3.5865      2.00000
    150      -3.4173      2.00000
    151      -3.4130      2.00000
    152      -3.4005      2.00000
    153      -3.3882      2.00000
    154      -3.3856      2.00000
    155      -3.3811      2.00000
    156      -3.3762      2.00000
    157      -3.3635      2.00000
    158      -3.3488      2.00000
    159      -3.3464      2.00000
    160      -3.3409      2.00000
    161      -3.3346      2.00000
    162      -3.3323      2.00000
    163      -3.2181      2.00000
    164      -3.0979      2.00000
    165      -3.0887      2.00000
    166      -2.9255      2.00000
    167      -2.9133      2.00000
    168      -2.8460      2.00000
    169      -2.8405      2.00000
    170      -2.8338      2.00000
    171      -2.8223      2.00000
    172      -2.6658      2.00000
    173      -2.6640      2.00000
    174      -2.6557      2.00000
    175      -2.6518      2.00000
    176      -2.6204      2.00000
    177      -2.5527      2.00000
    178      -2.5247      2.00000
    179      -2.5111      2.00000
    180      -2.5051      2.00000
    181      -2.4325      2.00000
    182      -2.4316      2.00000
    183      -2.4230      2.00000
    184      -2.4194      2.00000
    185      -2.4185      2.00000
    186      -2.4167      2.00000
    187      -2.4114      2.00000
    188      -2.4100      2.00000
    189      -2.4057      2.00000
    190      -2.4025      2.00000
    191      -2.3565      2.00000
    192      -2.3249      2.00000
    193      -2.3206      2.00000
    194      -2.3122      2.00000
    195      -2.3077      2.00000
    196      -2.2997      2.00000
    197      -2.1230      2.00000
    198      -2.1159      2.00000
    199      -2.0739      2.00000
    200      -2.0723      2.00000
    201      -2.0585      2.00000
    202      -1.9725      2.00000
    203      -1.9703      2.00000
    204      -1.9693      2.00000
    205      -1.9664      2.00000
    206      -1.9557      2.00000
    207      -1.8646      2.00000
    208      -1.8633      2.00000
    209      -1.8600      2.00000
    210      -1.8580      2.00000
    211      -1.8494      2.00000
    212      -1.7429      2.00000
    213      -1.7384      2.00000
    214      -1.6748      2.00000
    215      -1.6650      2.00000
    216      -1.6304      2.00000
    217      -1.6078      2.00000
    218      -1.5750      2.00000
    219      -1.4318      2.00000
    220      -1.4281      2.00000
    221      -1.3770      2.00000
    222      -1.2807      2.00000
    223      -1.2781      2.00000
    224      -1.2765      2.00000
    225      -1.2452      2.00000
    226      -1.2449      2.00000
    227      -1.2024      2.00000
    228      -1.0935      2.00000
    229      -1.0927      2.00000
    230      -1.0889      2.00000
    231      -1.0870      2.00000
    232      -1.0781      2.00000
    233      -1.0750      2.00000
    234      -1.0411      2.00000
    235      -1.0395      2.00000
    236      -1.0374      2.00000
    237      -1.0351      2.00000
    238      -0.9074      2.00000
    239      -0.9018      2.00000
    240      -0.8902      2.00000
    241      -0.8773      2.00000
    242      -0.8720      2.00000
    243      -0.8568      2.00000
    244      -0.7858      2.00000
    245      -0.7846      2.00000
    246      -0.6104      2.00000
    247      -0.6028      2.00000
    248      -0.4886      2.00000
    249      -0.4857      2.00000
    250      -0.4644      2.00000
    251      -0.4631      2.00000
    252      -0.4373      2.00000
    253      -0.4360      2.00000
    254      -0.4346      2.00000
    255      -0.4317      2.00000
    256      -0.3972      2.00000
    257      -0.3450      2.00000
    258      -0.3388      2.00000
    259      -0.2709      2.00000
    260      -0.2670      2.00000
    261      -0.2383      2.00000
    262      -0.2336      2.00000
    263      -0.2309      2.00000
    264      -0.2265      2.00000
    265      -0.0707      2.00000
    266      -0.0666      2.00000
    267      -0.0176      2.00000
    268       0.0127      2.00000
    269       0.0160      2.00000
    270       0.0978      2.00000
    271       0.1056      2.00000
    272       0.1102      2.00000
    273       0.1119      2.00000
    274       0.1174      2.00000
    275       0.1630      2.00000
    276       0.1652      2.00000
    277       0.2888      2.00000
    278       0.2934      2.00000
    279       0.3595      2.00000
    280       0.3598      2.00000
    281       0.4446      2.00000
    282       0.4461      2.00000
    283       0.5034      2.00000
    284       0.5053      2.00000
    285       0.5127      2.00000
    286       0.5139      2.00000
    287       0.5819      2.00000
    288       0.6725      2.00000
    289       0.8070      2.00000
    290       0.8177      2.00000
    291       0.8228      2.00000
    292       0.8325      2.00000
    293       0.8997      2.00000
    294       1.0281      2.00000
    295       1.3289      2.00000
    296       1.4477      2.00000
    297       1.7326      2.00081
    298       2.1089      1.99908
    299       2.3360      0.52294
    300       2.4604     -0.02879
    301       2.4656     -0.03660
    302       2.5402     -0.06862
    303       2.5419     -0.06820
    304       2.5424     -0.06808
    305       2.5435     -0.06780
    306       2.6391     -0.02798
    307       2.7929     -0.00161
    308       2.9173     -0.00006
    309       2.9183     -0.00006
    310       3.0344     -0.00000
    311       3.1074     -0.00000
    312       3.1087     -0.00000
    313       3.2066     -0.00000
    314       3.2109     -0.00000
    315       3.2311     -0.00000
    316       3.2323     -0.00000
    317       3.2876     -0.00000
    318       3.2897     -0.00000
    319       3.2911     -0.00000
    320       3.2914     -0.00000
    321       3.2925     -0.00000
    322       3.3608     -0.00000
    323       3.3665     -0.00000
    324       3.3830     -0.00000
    325       3.3858     -0.00000
    326       3.4063     -0.00000
    327       3.4078     -0.00000
    328       3.4571     -0.00000
    329       3.4722     -0.00000
    330       3.4727     -0.00000
    331       3.4752     -0.00000
    332       3.4763     -0.00000
    333       3.4946     -0.00000
    334       3.5631     -0.00000
    335       3.5651     -0.00000
    336       3.5669     -0.00000
    337       3.5694     -0.00000
    338       3.6408     -0.00000
    339       3.6457     -0.00000
    340       3.6624     -0.00000
    341       3.6680     -0.00000
    342       3.8970     -0.00000
    343       3.8974     -0.00000
    344       4.0225     -0.00000
    345       4.0347     -0.00000
    346       4.0366     -0.00000
    347       4.0400     -0.00000
    348       4.0425     -0.00000
    349       4.1110     -0.00000
    350       4.1159     -0.00000
    351       4.1417     -0.00000
    352       4.1433     -0.00000
    353       4.1622     -0.00000
    354       4.1740     -0.00000
    355       4.3648     -0.00000
    356       4.3659     -0.00000
    357       4.3686     -0.00000
    358       4.3697     -0.00000
    359       4.3810     -0.00000
    360       4.4065     -0.00000
    361       4.4088     -0.00000
    362       4.4168     -0.00000
    363       4.4621     -0.00000
    364       4.4675     -0.00000
    365       4.5732     -0.00000
    366       4.6231     -0.00000
    367       4.7249     -0.00000
    368       4.7268     -0.00000
    369       4.7278     -0.00000
    370       4.7309     -0.00000
    371       4.7490     -0.00000
    372       4.8286     -0.00000
    373       4.8319     -0.00000
    374       4.8583     -0.00000
    375       4.9285     -0.00000
    376       4.9327     -0.00000
    377       4.9356     -0.00000
    378       4.9413     -0.00000
    379       4.9666     -0.00000
    380       4.9672     -0.00000
    381       5.0646     -0.00000
    382       5.0675     -0.00000
    383       5.0794     -0.00000
    384       5.1020     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3970      2.00000
      2     -19.3934      2.00000
      3     -19.3774      2.00000
      4     -19.3728      2.00000
      5     -19.3666      2.00000
      6     -19.3639      2.00000
      7     -19.3577      2.00000
      8     -19.3440      2.00000
      9     -19.3324      2.00000
     10     -19.3275      2.00000
     11     -19.3228      2.00000
     12     -19.3145      2.00000
     13     -18.7534      2.00000
     14     -18.7354      2.00000
     15     -18.7232      2.00000
     16     -18.7211      2.00000
     17     -18.6934      2.00000
     18     -18.6894      2.00000
     19     -18.6794      2.00000
     20     -18.6746      2.00000
     21     -18.6647      2.00000
     22     -18.6645      2.00000
     23     -18.6418      2.00000
     24     -18.6399      2.00000
     25     -15.3865      2.00000
     26     -15.1640      2.00000
     27     -10.4411      2.00000
     28     -10.3894      2.00000
     29      -9.6909      2.00000
     30      -9.6866      2.00000
     31      -9.3502      2.00000
     32      -9.3384      2.00000
     33      -9.2510      2.00000
     34      -9.2494      2.00000
     35      -9.2471      2.00000
     36      -9.2445      2.00000
     37      -8.9522      2.00000
     38      -8.9461      2.00000
     39      -8.9417      2.00000
     40      -8.9333      2.00000
     41      -8.9311      2.00000
     42      -8.9174      2.00000
     43      -8.8130      2.00000
     44      -8.6239      2.00000
     45      -8.6128      2.00000
     46      -8.6103      2.00000
     47      -8.5952      2.00000
     48      -8.4751      2.00000
     49      -8.4611      2.00000
     50      -8.2830      2.00000
     51      -8.2723      2.00000
     52      -8.2690      2.00000
     53      -8.2554      2.00000
     54      -8.1524      2.00000
     55      -7.9971      2.00000
     56      -7.9962      2.00000
     57      -7.9931      2.00000
     58      -7.9916      2.00000
     59      -7.9346      2.00000
     60      -7.9333      2.00000
     61      -7.9218      2.00000
     62      -7.9194      2.00000
     63      -7.9166      2.00000
     64      -7.9110      2.00000
     65      -7.6777      2.00000
     66      -7.6776      2.00000
     67      -7.6743      2.00000
     68      -7.6734      2.00000
     69      -7.6447      2.00000
     70      -7.6411      2.00000
     71      -7.6393      2.00000
     72      -7.6260      2.00000
     73      -7.2908      2.00000
     74      -7.2827      2.00000
     75      -7.2790      2.00000
     76      -7.2641      2.00000
     77      -7.2477      2.00000
     78      -7.2475      2.00000
     79      -7.2426      2.00000
     80      -7.2378      2.00000
     81      -7.2342      2.00000
     82      -7.2250      2.00000
     83      -7.2217      2.00000
     84      -7.2144      2.00000
     85      -7.1979      2.00000
     86      -7.1900      2.00000
     87      -6.5229      2.00000
     88      -6.5198      2.00000
     89      -6.5175      2.00000
     90      -6.5152      2.00000
     91      -6.1022      2.00000
     92      -6.0954      2.00000
     93      -6.0734      2.00000
     94      -6.0729      2.00000
     95      -6.0597      2.00000
     96      -6.0493      2.00000
     97      -6.0155      2.00000
     98      -6.0097      2.00000
     99      -6.0075      2.00000
    100      -5.9852      2.00000
    101      -5.9830      2.00000
    102      -5.9178      2.00000
    103      -5.9149      2.00000
    104      -5.4575      2.00000
    105      -5.4438      2.00000
    106      -5.3238      2.00000
    107      -5.3149      2.00000
    108      -5.3032      2.00000
    109      -5.2926      2.00000
    110      -4.9811      2.00000
    111      -4.9802      2.00000
    112      -4.9756      2.00000
    113      -4.9751      2.00000
    114      -4.8487      2.00000
    115      -4.8311      2.00000
    116      -4.8063      2.00000
    117      -4.8038      2.00000
    118      -4.7998      2.00000
    119      -4.7983      2.00000
    120      -4.6973      2.00000
    121      -4.5354      2.00000
    122      -4.5347      2.00000
    123      -4.5262      2.00000
    124      -4.5245      2.00000
    125      -4.3060      2.00000
    126      -4.3046      2.00000
    127      -4.3021      2.00000
    128      -4.3008      2.00000
    129      -4.2867      2.00000
    130      -4.2721      2.00000
    131      -4.2211      2.00000
    132      -4.2183      2.00000
    133      -4.2160      2.00000
    134      -4.2137      2.00000
    135      -4.1743      2.00000
    136      -4.0351      2.00000
    137      -3.9301      2.00000
    138      -3.9266      2.00000
    139      -3.9230      2.00000
    140      -3.9155      2.00000
    141      -3.8905      2.00000
    142      -3.8438      2.00000
    143      -3.6395      2.00000
    144      -3.6335      2.00000
    145      -3.5542      2.00000
    146      -3.5525      2.00000
    147      -3.5459      2.00000
    148      -3.5441      2.00000
    149      -3.2909      2.00000
    150      -3.2886      2.00000
    151      -3.2866      2.00000
    152      -3.2792      2.00000
    153      -3.2235      2.00000
    154      -3.2158      2.00000
    155      -3.1977      2.00000
    156      -3.1896      2.00000
    157      -3.1680      2.00000
    158      -3.0892      2.00000
    159      -3.0874      2.00000
    160      -3.0819      2.00000
    161      -3.0750      2.00000
    162      -2.9843      2.00000
    163      -2.9797      2.00000
    164      -2.9760      2.00000
    165      -2.9714      2.00000
    166      -2.9424      2.00000
    167      -2.9347      2.00000
    168      -2.9320      2.00000
    169      -2.9300      2.00000
    170      -2.8900      2.00000
    171      -2.8859      2.00000
    172      -2.8810      2.00000
    173      -2.8785      2.00000
    174      -2.8627      2.00000
    175      -2.8564      2.00000
    176      -2.7547      2.00000
    177      -2.7269      2.00000
    178      -2.7218      2.00000
    179      -2.6916      2.00000
    180      -2.5957      2.00000
    181      -2.5943      2.00000
    182      -2.4343      2.00000
    183      -2.4267      2.00000
    184      -2.4188      2.00000
    185      -2.3583      2.00000
    186      -2.3431      2.00000
    187      -2.3390      2.00000
    188      -2.3350      2.00000
    189      -2.3307      2.00000
    190      -2.3165      2.00000
    191      -2.3152      2.00000
    192      -2.3116      2.00000
    193      -2.3103      2.00000
    194      -2.1692      2.00000
    195      -2.1620      2.00000
    196      -2.1599      2.00000
    197      -2.1573      2.00000
    198      -2.1502      2.00000
    199      -2.1433      2.00000
    200      -2.1401      2.00000
    201      -2.1385      2.00000
    202      -2.1355      2.00000
    203      -2.1321      2.00000
    204      -2.1308      2.00000
    205      -2.1218      2.00000
    206      -2.0361      2.00000
    207      -2.0351      2.00000
    208      -1.9587      2.00000
    209      -1.9194      2.00000
    210      -1.9184      2.00000
    211      -1.8748      2.00000
    212      -1.8678      2.00000
    213      -1.8671      2.00000
    214      -1.8610      2.00000
    215      -1.8517      2.00000
    216      -1.7258      2.00000
    217      -1.7093      2.00000
    218      -1.7065      2.00000
    219      -1.6993      2.00000
    220      -1.6385      2.00000
    221      -1.6303      2.00000
    222      -1.6168      2.00000
    223      -1.6081      2.00000
    224      -1.6022      2.00000
    225      -1.6017      2.00000
    226      -1.6005      2.00000
    227      -1.5996      2.00000
    228      -1.5735      2.00000
    229      -1.5047      2.00000
    230      -1.4979      2.00000
    231      -1.4958      2.00000
    232      -1.4940      2.00000
    233      -1.3797      2.00000
    234      -1.2974      2.00000
    235      -1.2950      2.00000
    236      -1.2008      2.00000
    237      -1.1963      2.00000
    238      -1.1886      2.00000
    239      -1.1831      2.00000
    240      -1.1191      2.00000
    241      -1.1112      2.00000
    242      -1.0132      2.00000
    243      -1.0009      2.00000
    244      -1.0007      2.00000
    245      -0.9932      2.00000
    246      -0.9721      2.00000
    247      -0.9686      2.00000
    248      -0.9646      2.00000
    249      -0.9620      2.00000
    250      -0.9611      2.00000
    251      -0.9564      2.00000
    252      -0.8866      2.00000
    253      -0.6302      2.00000
    254      -0.6231      2.00000
    255      -0.5594      2.00000
    256      -0.5586      2.00000
    257      -0.5571      2.00000
    258      -0.5567      2.00000
    259      -0.5282      2.00000
    260      -0.5268      2.00000
    261      -0.5261      2.00000
    262      -0.5238      2.00000
    263      -0.4895      2.00000
    264      -0.4864      2.00000
    265      -0.4843      2.00000
    266      -0.4838      2.00000
    267      -0.3800      2.00000
    268      -0.3755      2.00000
    269      -0.2487      2.00000
    270      -0.2415      2.00000
    271      -0.2381      2.00000
    272      -0.2320      2.00000
    273      -0.1427      2.00000
    274      -0.1332      2.00000
    275      -0.0918      2.00000
    276      -0.0879      2.00000
    277      -0.0509      2.00000
    278      -0.0462      2.00000
    279       0.0165      2.00000
    280       0.0185      2.00000
    281       0.0211      2.00000
    282       0.0247      2.00000
    283       0.1116      2.00000
    284       0.1146      2.00000
    285       0.1151      2.00000
    286       0.1224      2.00000
    287       0.4310      2.00000
    288       0.4317      2.00000
    289       0.4329      2.00000
    290       0.4340      2.00000
    291       0.6089      2.00000
    292       0.6107      2.00000
    293       0.6110      2.00000
    294       0.6137      2.00000
    295       0.6415      2.00000
    296       0.6444      2.00000
    297       1.7281      2.00073
    298       2.1130      1.98954
    299       2.5191     -0.07086
    300       2.5212     -0.07091
    301       2.7885     -0.00178
    302       2.7892     -0.00175
    303       3.0185     -0.00000
    304       3.0193     -0.00000
    305       3.3069     -0.00000
    306       3.3138     -0.00000
    307       3.3401     -0.00000
    308       3.3415     -0.00000
    309       3.3430     -0.00000
    310       3.3450     -0.00000
    311       3.4311     -0.00000
    312       3.4323     -0.00000
    313       3.4332     -0.00000
    314       3.4338     -0.00000
    315       3.6385     -0.00000
    316       3.6408     -0.00000
    317       3.6556     -0.00000
    318       3.6590     -0.00000
    319       3.6606     -0.00000
    320       3.6628     -0.00000
    321       3.6721     -0.00000
    322       3.6773     -0.00000
    323       3.6825     -0.00000
    324       3.6856     -0.00000
    325       3.7720     -0.00000
    326       3.7781     -0.00000
    327       3.7796     -0.00000
    328       3.7830     -0.00000
    329       4.0744     -0.00000
    330       4.0767     -0.00000
    331       4.0779     -0.00000
    332       4.0799     -0.00000
    333       4.0935     -0.00000
    334       4.0993     -0.00000
    335       4.2246     -0.00000
    336       4.2258     -0.00000
    337       4.2325     -0.00000
    338       4.2331     -0.00000
    339       4.3864     -0.00000
    340       4.3917     -0.00000
    341       4.3958     -0.00000
    342       4.3976     -0.00000
    343       4.4913     -0.00000
    344       4.4935     -0.00000
    345       4.4950     -0.00000
    346       4.4955     -0.00000
    347       4.5020     -0.00000
    348       4.5074     -0.00000
    349       4.5320     -0.00000
    350       4.5344     -0.00000
    351       4.5368     -0.00000
    352       4.5385     -0.00000
    353       4.5483     -0.00000
    354       4.5589     -0.00000
    355       4.8141     -0.00000
    356       4.8181     -0.00000
    357       4.8204     -0.00000
    358       4.8233     -0.00000
    359       4.9524     -0.00000
    360       4.9560     -0.00000
    361       4.9942     -0.00000
    362       4.9947     -0.00000
    363       4.9966     -0.00000
    364       4.9979     -0.00000
    365       5.0070     -0.00000
    366       5.0112     -0.00000
    367       5.1102     -0.00000
    368       5.1124     -0.00000
    369       5.1197     -0.00000
    370       5.1218     -0.00000
    371       5.1373     -0.00000
    372       5.1445     -0.00000
    373       5.2896     -0.00000
    374       5.2905     -0.00000
    375       5.3795     -0.00000
    376       5.3845     -0.00000
    377       5.3857     -0.00000
    378       5.3900     -0.00000
    379       5.4188     -0.00000
    380       5.4220     -0.00000
    381       5.4250     -0.00000
    382       5.4278     -0.00000
    383       5.6367     -0.00000
    384       5.6720     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.415  36.863  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.003  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.001   0.000   0.000  -0.000  -0.000
  0.001   0.002   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.892   0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000   0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   22943.00708-33041.32425 23352.83017    58.89318   -61.62255    99.31450
  Hartree 29823.64299-23875.35011 29104.08834    35.84116   -50.13323    68.96528
  E(xc)   -2172.39497 -2175.63843 -2169.20279     0.08706    -0.04945     0.09395
  Local  -60194.13887 49411.85006-59785.75547   -91.38880   109.08245  -165.48642
  n-local  2961.53067  2966.70381  2977.64087     0.71225     0.31440     0.67690
  augment  -398.07777  -385.10271  -397.82261    -0.14882     0.10199    -0.10312
  Kinetic  6765.80270  6805.39855  6599.86065    -4.05149     2.44477    -3.46652
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -8.2771600    -31.1120782    -56.0098266     -0.0554501      0.1383839     -0.0054429
  in kB       -3.6714699    -13.8002718    -24.8440759     -0.0245958      0.0613824     -0.0024143
  external PRESSURE =     -14.1052725 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.397E-01 0.277E+02 0.164E+01   -.342E-01 -.277E+02 -.164E+01   -.615E-02 -.595E-01 0.442E-01   0.307E-05 -.346E-03 -.714E-04
   0.248E-01 -.161E+02 0.170E+01   -.238E-01 0.160E+02 -.170E+01   -.231E-02 0.641E-01 -.498E-01   0.738E-05 0.398E-03 -.264E-05
   0.561E-01 0.275E+02 0.154E+01   -.511E-01 -.275E+02 -.152E+01   -.713E-02 -.580E-01 -.641E-01   0.635E-05 -.348E-03 -.140E-04
   0.552E-01 -.164E+02 0.890E+00   -.501E-01 0.164E+02 -.894E+00   -.617E-02 0.707E-01 0.498E-01   0.478E-06 0.323E-03 -.526E-04
   0.260E+01 -.145E+03 -.355E+02   -.262E+01 0.144E+03 0.371E+02   -.176E-01 0.126E+01 -.151E+01   0.327E-03 0.370E-02 0.605E-03
   0.455E+01 0.158E+03 0.564E+02   -.451E+01 -.157E+03 -.580E+02   -.648E-01 -.125E+01 0.162E+01   0.457E-03 -.334E-02 -.385E-03
   0.321E+01 -.139E+03 0.648E+02   -.324E+01 0.137E+03 -.663E+02   0.199E-01 0.140E+01 0.148E+01   0.298E-03 0.360E-02 -.796E-04
   0.276E+01 0.162E+03 -.459E+02   -.283E+01 -.161E+03 0.475E+02   0.542E-01 -.142E+01 -.159E+01   0.406E-03 -.356E-02 0.429E-03
   0.839E+00 0.107E+03 0.689E+01   -.811E+00 -.108E+03 -.716E+01   -.270E-01 0.213E+00 0.277E+00   0.134E-03 -.159E-02 0.730E-04
   0.516E+00 -.990E+02 0.316E+01   -.491E+00 0.993E+02 -.283E+01   -.227E-01 -.259E+00 -.346E+00   0.137E-03 0.193E-02 0.431E-03
   0.879E+00 0.104E+03 0.102E+01   -.845E+00 -.105E+03 -.667E+00   -.401E-01 0.265E+00 -.370E+00   0.202E-03 -.193E-02 -.217E-04
   0.792E+00 -.101E+03 0.581E+01   -.744E+00 0.101E+03 -.618E+01   -.383E-01 -.245E+00 0.390E+00   0.177E-03 0.208E-02 0.324E-03
   -.601E-02 -.586E+02 0.388E+01   -.126E-01 0.584E+02 -.374E+01   0.937E-02 0.214E+00 -.132E+00   0.219E-04 0.133E-02 0.269E-04
   -.123E-01 0.715E+02 0.140E+01   -.161E-01 -.713E+02 -.157E+01   0.113E-01 -.257E+00 0.164E+00   0.179E-04 -.111E-02 0.185E-03
   0.122E+00 -.567E+02 0.296E+01   -.130E+00 0.566E+02 -.306E+01   0.113E-02 0.145E+00 0.712E-01   0.220E-04 0.144E-02 0.755E-04
   0.136E+00 0.717E+02 0.136E+01   -.136E+00 -.715E+02 -.124E+01   -.478E-02 -.204E+00 -.115E+00   0.198E-04 -.991E-03 0.115E-03
   0.143E-01 0.275E+02 -.784E+00   -.142E-01 -.274E+02 0.775E+00   -.277E-02 -.556E-01 0.558E-01   0.260E-04 -.210E-03 -.497E-05
   0.201E-01 -.143E+02 0.146E+00   -.153E-01 0.143E+02 -.136E+00   -.546E-02 0.654E-01 -.558E-01   0.362E-05 0.521E-03 0.540E-04
   0.295E-01 0.275E+02 -.138E+01   -.260E-01 -.275E+02 0.139E+01   -.527E-02 -.655E-01 -.506E-01   -.127E-05 -.126E-03 0.428E-04
   0.502E-01 -.145E+02 0.106E+01   -.471E-01 0.144E+02 -.108E+01   -.443E-02 0.642E-01 0.568E-01   0.640E-05 0.512E-03 -.391E-05
   0.142E+01 -.130E+03 -.575E+02   -.138E+01 0.128E+03 0.590E+02   -.572E-01 0.130E+01 -.146E+01   0.284E-03 0.386E-02 0.522E-04
   0.295E+01 0.146E+03 0.526E+02   -.293E+01 -.145E+03 -.541E+02   -.329E-01 -.133E+01 0.152E+01   0.249E-03 -.384E-02 0.141E-04
   0.152E+01 -.137E+03 0.399E+02   -.158E+01 0.136E+03 -.414E+02   0.481E-01 0.131E+01 0.141E+01   0.136E-03 0.427E-02 -.510E-03
   0.233E+01 0.149E+03 -.465E+02   -.239E+01 -.147E+03 0.480E+02   0.644E-01 -.135E+01 -.150E+01   0.243E-03 -.343E-02 0.905E-03
   0.388E+00 0.103E+03 0.102E+01   -.376E+00 -.103E+03 -.134E+01   -.753E-02 0.271E+00 0.342E+00   0.108E-03 -.218E-02 -.310E-03
   0.214E+00 -.879E+02 -.239E+01   -.185E+00 0.882E+02 0.271E+01   -.337E-01 -.272E+00 -.335E+00   0.932E-04 0.248E-02 -.409E-04
   0.494E+00 0.104E+03 -.668E+01   -.453E+00 -.104E+03 0.702E+01   -.390E-01 0.268E+00 -.366E+00   0.579E-04 -.217E-02 -.368E-03
   0.841E+00 -.888E+02 0.633E+01   -.804E+00 0.891E+02 -.673E+01   -.414E-01 -.294E+00 0.446E+00   0.138E-03 0.262E-02 0.636E-04
   -.539E-01 -.557E+02 -.116E+01   0.389E-01 0.555E+02 0.131E+01   0.404E-02 0.235E+00 -.147E+00   0.366E-04 0.135E-02 -.874E-04
   0.146E-02 0.688E+02 -.148E+00   -.170E-01 -.687E+02 0.468E-02   0.525E-02 -.208E+00 0.141E+00   0.314E-04 -.116E-02 -.572E-04
   0.286E-01 -.565E+02 -.317E+01   -.401E-01 0.564E+02 0.306E+01   0.321E-02 0.168E+00 0.969E-01   0.854E-06 0.123E-02 -.487E-04
   0.451E-01 0.690E+02 0.161E+01   -.588E-01 -.688E+02 -.149E+01   -.200E-04 -.183E+00 -.113E+00   0.635E-04 -.126E-02 -.904E-04
   0.183E-01 0.278E+02 -.962E+00   -.172E-01 -.278E+02 0.944E+00   -.392E-02 -.626E-01 0.722E-01   0.808E-05 -.981E-04 0.388E-04
   0.122E-01 -.159E+02 -.176E+01   -.110E-01 0.159E+02 0.178E+01   -.331E-02 0.517E-01 -.681E-01   0.281E-04 0.352E-03 -.125E-04
   0.438E-01 0.278E+02 -.489E-01   -.427E-01 -.277E+02 0.544E-01   -.429E-02 -.587E-01 -.558E-01   0.265E-06 -.160E-03 0.577E-04
   0.209E-01 -.154E+02 -.204E+01   -.219E-01 0.153E+02 0.204E+01   -.134E-02 0.691E-01 0.591E-01   -.152E-05 0.419E-03 -.272E-04
   0.237E+01 -.156E+03 -.611E+02   -.236E+01 0.155E+03 0.625E+02   -.187E-01 0.124E+01 -.135E+01   0.650E-04 0.456E-02 -.217E-03
   0.212E+01 0.160E+03 0.433E+02   -.212E+01 -.158E+03 -.447E+02   0.139E-01 -.118E+01 0.138E+01   0.666E-04 -.437E-02 -.223E-03
   0.234E+01 -.159E+03 0.510E+02   -.239E+01 0.158E+03 -.525E+02   0.481E-01 0.127E+01 0.142E+01   0.145E-03 0.448E-02 -.181E-03
   0.239E+01 0.156E+03 -.618E+02   -.241E+01 -.154E+03 0.632E+02   0.188E-01 -.127E+01 -.141E+01   0.455E-04 -.460E-02 -.237E-03
   0.300E+00 0.110E+03 0.516E+00   -.279E+00 -.110E+03 -.851E+00   -.182E-01 0.278E+00 0.346E+00   0.339E-04 -.191E-02 0.170E-03
   0.204E+00 -.972E+02 -.907E+01   -.185E+00 0.975E+02 0.945E+01   -.122E-01 -.313E+00 -.403E+00   0.109E-03 0.215E-02 -.275E-03
   0.804E+00 0.110E+03 -.250E+01   -.759E+00 -.110E+03 0.285E+01   -.541E-01 0.307E+00 -.378E+00   0.112E-03 -.210E-02 0.311E-03
   0.394E+00 -.942E+02 -.419E+01   -.359E+00 0.944E+02 0.385E+01   -.417E-01 -.236E+00 0.360E+00   0.664E-04 0.234E-02 -.271E-03
   -.195E-01 -.609E+02 -.163E+01   0.282E-02 0.607E+02 0.177E+01   0.455E-02 0.197E+00 -.121E+00   0.483E-04 0.908E-03 -.102E-03
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   -.345E+02 -.107E+02 0.510E+01   0.360E+02 0.813E+01 -.533E+01   -.153E+01 0.260E+01 0.237E+00   -.540E-04 0.516E-04 0.297E-03
   -.257E+02 -.959E+02 -.194E+02   0.281E+02 0.960E+02 0.106E+02   -.247E+01 -.974E-01 0.894E+01   0.140E-02 -.601E-03 0.168E-02
   -.355E+02 -.834E+02 0.276E+02   0.411E+02 0.828E+02 -.201E+02   -.557E+01 0.607E+00 -.739E+01   0.416E-02 -.171E-02 0.135E-02
   0.127E+02 -.110E+03 -.129E+03   -.132E+02 0.112E+03 0.131E+03   0.415E+00 -.270E+01 -.214E+01   0.867E-03 -.503E-02 -.253E-03
   0.314E+02 -.445E+02 -.117E+03   -.323E+02 0.418E+02 0.119E+03   0.798E+00 0.274E+01 -.200E+01   0.143E-02 0.496E-02 -.447E-03
   0.317E+02 -.103E+03 0.110E+03   -.328E+02 0.106E+03 -.112E+03   0.877E+00 -.288E+01 0.171E+01   0.221E-03 -.350E-02 0.985E-03
   0.492E+02 -.361E+02 0.122E+03   -.506E+02 0.336E+02 -.124E+03   0.126E+01 0.262E+01 0.191E+01   0.906E-03 0.230E-02 0.780E-03
 -----------------------------------------------------------------------------------------------
   0.444E+03 0.114E+01 -.759E+00   -.142E-13 -.266E-11 0.711E-13   -.444E+03 -.104E+01 0.789E+00   -.340E-01 0.112E-01 0.140E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001054     -0.008724      0.050221
      0.00000     12.39458      3.05075        -0.001801      0.020472     -0.050247
      1.93346     10.46111      5.78509        -0.002460     -0.017925     -0.047490
      1.93346     12.39458      1.68358        -0.001467      0.019872      0.044929
      0.02304     18.28268      4.41044        -0.031012     -0.082098      0.034775
      0.02093      4.57084      3.05281        -0.024198      0.065785     -0.034064
      1.95911     18.26793      5.79348        -0.013879     -0.032920     -0.015795
      1.95757      4.58260      1.67212        -0.018460      0.016852     -0.013096
     -0.01288      6.56794      4.40160         0.000976     -0.038400      0.011505
     -0.00682     16.28428      3.06893         0.001846      0.020081     -0.019247
      1.92364      6.57195      5.80272        -0.005644     -0.013933     -0.013849
      1.92362     16.28126      1.66159         0.008909      0.004519      0.020736
      0.00000     14.32804      4.41792        -0.009584      0.066227      0.010074
      0.00000      8.52765      3.05075        -0.017458     -0.078224     -0.003822
      1.93346     14.32804      5.78509        -0.006983      0.025353     -0.028357
      1.93346      8.52765      1.68358        -0.005777     -0.054623      0.011292
      0.00000     10.46111      9.88659        -0.002987     -0.020577      0.046250
      0.00000     12.39458      8.51942        -0.001032      0.021251     -0.045416
      1.93346     10.46111     11.25376        -0.002144     -0.019164     -0.041258
      1.93346     12.39458      7.15225        -0.001728      0.018754      0.042742
      0.02105     18.28840      9.86936        -0.022335     -0.076927      0.032904
      0.01497      4.56826      8.53271        -0.014413      0.053814     -0.012110
      1.95356     18.28153     11.26261        -0.007492     -0.071762     -0.043286
      1.94677      4.57444      7.14166         0.002760      0.046609      0.009791
     -0.00903      6.56994      9.86815         0.003521     -0.012528      0.022226
     -0.00613     16.28548      8.53540        -0.004755      0.005581     -0.014975
      1.92470      6.57097     11.27414         0.002058     -0.013151     -0.025898
      1.93008     16.27870      7.13422        -0.004420     -0.002979      0.044238
      0.00000     14.32804      9.88659        -0.011263      0.068668      0.003127
      0.00000      8.52765      8.51942        -0.010710     -0.063841     -0.001989
      1.93346     14.32804     11.25376        -0.008739      0.049194     -0.018435
      1.93346      8.52765      7.15225        -0.014070     -0.045899      0.011527
      0.00000     10.46111     15.35526        -0.003184     -0.022230      0.054652
      0.00000     12.39458     13.98809        -0.002521      0.024208     -0.046395
      1.93346     10.46111      0.31642        -0.003607     -0.007912     -0.050516
      1.93346     12.39458     12.62092        -0.002785      0.016334      0.052102
      0.01434     18.28057     15.33788        -0.009568     -0.084796      0.048947
      0.01321      4.56428     14.00123         0.006827      0.085076     -0.049081
      1.94734     18.27848      0.32397        -0.004617     -0.089915     -0.053605
      1.94840      4.56851     12.60794        -0.001344      0.094187      0.044583
     -0.00852      6.56771     15.33741         0.002074     -0.014549      0.010990
     -0.00803     16.28179     14.00348         0.006419      0.016026     -0.026194
      1.92929      6.57330      0.33162        -0.008849     -0.006011     -0.028839
      1.92798     16.28334     12.60077        -0.006420      0.003721      0.016354
      0.00000     14.32804     15.35526        -0.012480      0.040353      0.010809
      0.00000      8.52765     13.98809        -0.012224     -0.070469     -0.000156
      1.93346     14.32804      0.31642        -0.018700      0.044901     -0.045385
      1.93346      8.52765     12.62092        -0.013895     -0.059488      0.028429
      3.86693     10.46111      4.41792        -0.003788     -0.005760      0.037432
      3.86693     12.39458      3.05075        -0.002295      0.015711     -0.036031
      5.80039     10.46111      5.78509        -0.004338     -0.022112     -0.054356
      5.80039     12.39458      1.68358        -0.003447      0.022940      0.047663
      3.88239     18.26599      4.38672         0.014353     -0.073828      0.071274
      3.88169      4.58081      3.07369         0.019514      0.037176     -0.021730
      5.81205     18.28488      5.78954         0.009739     -0.081085     -0.027829
      5.81045      4.56306      1.67193         0.014463      0.092358      0.003423
      3.85853      6.57744      4.40269         0.007241     -0.015366      0.033961
      3.85866     16.27074      3.05903         0.019365      0.028472     -0.018906
      5.78958      6.56195      5.81027         0.013207      0.001777     -0.016367
      5.79519     16.28616      1.66219         0.004663     -0.008910      0.003579
      3.86693     14.32804      4.41792        -0.009076      0.021302      0.010977
      3.86693      8.52765      3.05075        -0.005536     -0.024451     -0.012547
      5.80039     14.32804      5.78509        -0.004945      0.052230     -0.024114
      5.80039      8.52765      1.68358        -0.008446     -0.061144      0.011480
      3.86693     10.46111      9.88659        -0.004089     -0.019635      0.040744
      3.86693     12.39458      8.51942        -0.003320      0.017688     -0.038541
      5.80039     10.46111     11.25376        -0.002317     -0.021867     -0.044227
      5.80039     12.39458      7.15225        -0.003352      0.021112      0.048359
      3.88477     18.28028      9.86297         0.000252     -0.090217      0.052058
      3.87860      4.57138      8.53982         0.022676      0.083879     -0.070398
      5.81735     18.29311     11.26181        -0.002420     -0.111610     -0.035245
      5.81226      4.55207      7.14135         0.002767      0.092733      0.004958
      3.85696      6.57408      9.86858         0.014082     -0.018896      0.028795
      3.86336     16.27800      8.53692         0.011011      0.012040     -0.026170
      5.79092      6.56869     11.27296         0.011820     -0.003394     -0.014493
      5.79448     16.28651      7.12795         0.012506     -0.003664      0.030416
      3.86693     14.32804      9.88659        -0.001322      0.021547      0.020025
      3.86693      8.52765      8.51942        -0.009665     -0.044722     -0.009653
      5.80039     14.32804     11.25376        -0.008340      0.056760     -0.019216
      5.80039      8.52765      7.15225        -0.007176     -0.082304      0.007887
      3.86693     10.46111     15.35526        -0.002802     -0.020312      0.051637
      3.86693     12.39458     13.98809        -0.002978      0.021189     -0.042357
      5.80039     10.46111      0.31642        -0.002718     -0.011474     -0.054295
      5.80039     12.39458     12.62092        -0.001050      0.019713      0.056045
      3.88248     18.27680     15.33674         0.012271     -0.092136      0.071918
      3.88171      4.57043     14.00293         0.010916      0.091982     -0.064170
      5.81661     18.29050      0.32952        -0.003313     -0.113665     -0.047651
      5.81452      4.56283     12.60386         0.005773      0.100002      0.038854
      3.86222      6.57238     15.33465         0.005144     -0.016881      0.025187
      3.86227     16.27872     14.00372         0.007144      0.019822     -0.026552
      5.79240      6.56735      0.33907         0.003283     -0.007269     -0.025916
      5.79411     16.28864     12.59461         0.002623     -0.013252      0.033607
      3.86693     14.32804     15.35526        -0.002012      0.031346      0.021266
      3.86693      8.52765     13.98809        -0.001102     -0.038549     -0.018771
      5.80039     14.32804      0.31642         0.001155      0.070982     -0.028301
      5.80039      8.52765     12.62092        -0.009701     -0.072032      0.018618
      7.38241     24.94338      8.62058        -0.088393      0.013666     -0.059705
      0.12293      3.24427      4.10434        -0.018211      0.028712     -0.020787
      2.03780      3.27052      0.59793         0.102621      0.083168      0.113769
      0.10223      3.26824      9.61802         0.030081      0.057129     -0.051987
      2.01654      3.27654      6.05230         0.086431      0.080995      0.103130
      0.08953      3.26451     15.08160        -0.072175      0.006790      0.085645
      2.02342      3.27556     11.51723         0.033303      0.033558      0.016838
      3.95225      3.28941      4.16720         0.053090      0.049210     -0.063314
      5.87394      3.26694      0.58609         0.136045      0.042154      0.083588
      3.95368      3.27997      9.62948        -0.067133      0.000865      0.078533
      5.87826      3.25699      6.05609         0.100502      0.072765      0.039591
      3.95751      3.28255     15.09717        -0.091750     -0.006798      0.063401
      5.88652      3.26911     11.51452         0.018765      0.047374      0.015124
      0.11260     19.59342      3.34078        -0.030894     -0.015732     -0.014152
      2.04651     19.56927      6.87703         0.002370     -0.044698     -0.034998
      0.10963     19.58969      8.78829        -0.054878     -0.006974     -0.034487
      2.03014     19.57837     12.34911         0.056618     -0.026907     -0.027009
      0.09337     19.57548     14.25187        -0.035937     -0.005501     -0.063378
      2.01831     19.57567      1.40940         0.024415     -0.025286     -0.012747
      3.95228     19.55550      3.29471        -0.021281      0.009875     -0.041977
      5.87032     19.58037      6.87389         0.092390     -0.015092     -0.007424
      3.96383     19.55810      8.75694        -0.013467     -0.000264      0.018240
      5.88905     19.58241     12.35627         0.034517     -0.023084     -0.026727
      3.95903     19.56353     14.24207        -0.086853      0.018378     -0.098008
      5.88962     19.58524      1.41442         0.008668     -0.033173      0.025828
      7.08429      3.11287      4.71902        -0.032797      0.059004      0.078793
      1.27780      3.18635     -0.04311        -0.114110     -0.006557     -0.094960
      7.07926      3.18925     10.27043        -0.045383      0.006278      0.010798
      1.26474      3.21040      5.39473        -0.044929     -0.021740     -0.037803
      7.05911      3.18609     15.73024         0.098207      0.018441     -0.064317
      1.27259      3.21555     10.85155        -0.016117     -0.021410      0.022359
      3.20398      3.22660      4.83481        -0.052874     -0.018601     -0.030924
      5.12733      3.20955     -0.08044        -0.083164     -0.007372     -0.026685
      3.20146      3.21603     10.29896         0.063023     -0.005457     -0.108128
      5.13476      3.22293      5.38300        -0.055255     -0.046272      0.004744
      3.20339      3.21967     15.76412         0.072406     -0.005632     -0.110108
      5.13299      3.21321     10.85052         0.010306     -0.016836      0.032963
      7.07973     19.69235      2.70529         0.004759     -0.034007     -0.016350
      1.29163     19.64785      7.53289        -0.024038      0.011368     -0.012503
      7.08010     19.68113      8.14510         0.031238     -0.034755      0.018723
      1.27584     19.64898     13.00621        -0.041290      0.003213      0.009593
      7.07054     19.64171     13.59174         0.051186      0.012206      0.060714
      1.26263     19.64233      2.06656         0.012493      0.016709      0.002772
      3.19968     19.62092      2.62782         0.024946      0.009471      0.086881
      5.12526     19.61743      7.54936         0.000945      0.032981     -0.022780
      3.21696     19.61631      8.08190        -0.014449      0.017822      0.084480
      5.13877     19.63543     13.02365        -0.020415      0.017681     -0.028167
      3.20606     19.62397     13.57223         0.079337      0.014340      0.122242
      5.13585     19.63208      2.07890         0.012207      0.030987     -0.037909
      6.48732     27.03654     10.40910         0.068163      0.040026     -0.047096
      5.51482     26.06262     11.54387         0.076139      0.131916     -0.087811
      7.26841     26.23833     11.80554        -0.001638     -0.009717     -0.028219
      7.07149     23.43942     11.70168         0.028776      0.005139     -0.007346
      5.36501     23.89505     11.47797         0.036628     -0.135209     -0.085693
      6.17289     22.86777     10.26401         0.075267      0.002157     -0.010197
      6.22863     27.16890      7.17942         0.078491      0.033094      0.064152
      6.60315     26.46093      5.58277         0.009350     -0.005494      0.018382
      4.96970     26.28066      6.27238         0.161317      0.141702      0.092162
      4.82335     24.08619      6.20415         0.119363     -0.164877      0.076076
      6.42029     23.73469      5.49652         0.012034     -0.001418      0.015424
      5.94892     22.98225      7.04655         0.074424     -0.032658      0.049117
      0.52282     26.15734      8.59315        -0.052215     -0.011507     -0.002683
      0.38017     23.64300      8.50351        -0.062917      0.006355     -0.001533
      6.68345     24.93156     10.20930        -0.069183     -0.030454      0.117115
      6.41891     25.05285      7.17800         0.027643     -0.040760      0.100132
      6.49178     26.12588     11.02149        -0.082042     -0.097157      0.018719
      6.31884     23.72307     10.93953        -0.071484      0.078829     -0.073109
      6.05176     26.30168      6.53189        -0.199946     -0.068456     -0.104429
      5.89130     23.90543      6.45609        -0.148996      0.108478     -0.060587
 -----------------------------------------------------------------------------------
    total drift:                                0.067192      0.112040      0.044498


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.5435792923 eV

  energy  without entropy=     -902.6321965752  energy(sigma->0) =     -902.57311839
 
 d Force = 0.2623656E-04[ 0.465E-05, 0.478E-04]  d Energy = 0.4328900E-04-0.171E-04
 d Force =-0.2175500E+01[-0.218E+01,-0.218E+01]  d Ewald  =-0.2175500E+01 0.341E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.7737090E-02  (-0.3421297E+00)
 number of electron     595.9999903 magnetization 
 augmentation part       -4.7117910 magnetization 

  free energy =  -0.902551314304E+03  energy without entropy=  -0.902640325619E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.9910969E-02  (-0.1134575E-01)
 number of electron     595.9999903 magnetization 
 augmentation part       -4.7219547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  0.7808

  free energy =  -0.902561225273E+03  energy without entropy=  -0.902648497984E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.5096716E-03  (-0.2233474E-03)
 number of electron     595.9999904 magnetization 
 augmentation part       -4.7226480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0220
  1.0220  1.0220

  free energy =  -0.902560715601E+03  energy without entropy=  -0.902652042353E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1500203E-03  (-0.1858906E-03)
 number of electron     595.9999903 magnetization 
 augmentation part       -4.7233966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0510
  1.7002  1.1252  0.3276

  free energy =  -0.902560865622E+03  energy without entropy=  -0.902642130091E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.4765168E-03  (-0.8948341E-04)
 number of electron     595.9999903 magnetization 
 augmentation part       -4.7174623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0324
  1.9978  0.9479  0.8732  0.3107

  free energy =  -0.902560389105E+03  energy without entropy=  -0.902650390351E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2680388E-04  (-0.3658834E-04)
 number of electron     595.9999903 magnetization 
 augmentation part       -4.7163491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1242
  2.2288  1.1045  1.1045  0.8757  0.3077

  free energy =  -0.902560415909E+03  energy without entropy=  -0.902649227750E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.8041097E-05  (-0.2059744E-04)
 number of electron     595.9999903 magnetization 
 augmentation part       -4.7192148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0822
  2.3262  1.0456  1.0456  0.8839  0.8839  0.3078

  free energy =  -0.902560407868E+03  energy without entropy=  -0.902649276985E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   8)  ---------------------------------------



 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1445755E-05  (-0.2055996E-05)
 number of electron     595.9999903 magnetization 
 augmentation part       -4.7192148 magnetization 

  free energy =  -0.902560409313E+03  energy without entropy=  -0.902649372264E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6410       2 -87.6405       3 -87.6361       4 -87.6384       5 -88.0354
       6 -88.0451       7 -88.0289       8 -88.0271       9 -87.6387      10 -87.6340
      11 -87.6269      12 -87.6271      13 -87.6528      14 -87.6570      15 -87.6480
      16 -87.6529      17 -87.6371      18 -87.6384      19 -87.6370      20 -87.6365
      21 -88.0447      22 -88.0286      23 -88.0394      24 -88.0260      25 -87.6281
      26 -87.6350      27 -87.6276      28 -87.6257      29 -87.6507      30 -87.6468
      31 -87.6486      32 -87.6466      33 -87.6372      34 -87.6354      35 -87.6380
      36 -87.6375      37 -88.0236      38 -88.0311      39 -88.0306      40 -88.0308
      41 -87.6312      42 -87.6279      43 -87.6264      44 -87.6312      45 -87.6457
      46 -87.6480      47 -87.6474      48 -87.6477      49 -87.6344      50 -87.6342
      51 -87.6397      52 -87.6390      53 -88.0188      54 -88.0270      55 -88.0195
      56 -88.0346      57 -87.6212      58 -87.6172      59 -87.6270      60 -87.6253
      61 -87.6455      62 -87.6468      63 -87.6484      64 -87.6501      65 -87.6355
      66 -87.6356      67 -87.6372      68 -87.6397      69 -88.0373      70 -88.0206
      71 -88.0433      72 -88.0155      73 -87.6235      74 -87.6253      75 -87.6255
      76 -87.6278      77 -87.6442      78 -87.6462      79 -87.6464      80 -87.6480
      81 -87.6365      82 -87.6363      83 -87.6389      84 -87.6382      85 -88.0260
      86 -88.0321      87 -88.0217      88 -88.0291      89 -87.6257      90 -87.6260
      91 -87.6305      92 -87.6316      93 -87.6478      94 -87.6448      95 -87.6462
      96 -87.6456      97 -86.2745      98 -74.8881      99 -74.8599     100 -74.8353
     101 -74.8357     102 -74.8107     103 -74.8169     104 -74.8181     105 -74.7901
     106 -74.8051     107 -74.7332     108 -74.8195     109 -74.7958     110 -74.8509
     111 -74.8540     112 -74.8466     113 -74.8325     114 -74.8064     115 -74.8316
     116 -74.8051     117 -74.7566     118 -74.8183     119 -74.8107     120 -74.8102
     121 -74.7619     122 -38.3424     123 -38.2262     124 -38.1795     125 -38.1908
     126 -38.1757     127 -38.1403     128 -38.1239     129 -38.1212     130 -38.1100
     131 -38.0808     132 -38.1372     133 -38.1149     134 -38.2477     135 -38.2027
     136 -38.2312     137 -38.1714     138 -38.1420     139 -38.1785     140 -38.1112
     141 -38.0692     142 -38.0996     143 -38.1238     144 -38.1165     145 -38.0938
     146 -35.0016     147 -34.8062     148 -34.6775     149 -34.6809     150 -34.8101
     151 -35.0008     152 -34.9922     153 -34.7026     154 -34.7651     155 -34.7640
     156 -34.6942     157 -34.9895     158 -33.4637     159 -33.4584     160 -65.9660
     161 -66.0085     162 -52.1043     163 -52.1048     164 -52.1170     165 -52.1123
 
 
 
 E-fermi :   2.2801     XC(G=0):  -6.8235     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5126      2.00000
      2     -19.5063      2.00000
      3     -19.4867      2.00000
      4     -19.4804      2.00000
      5     -19.4770      2.00000
      6     -19.4726      2.00000
      7     -19.0437      2.00000
      8     -19.0174      2.00000
      9     -19.0149      2.00000
     10     -19.0103      2.00000
     11     -19.0051      2.00000
     12     -19.0042      2.00000
     13     -18.9924      2.00000
     14     -18.9901      2.00000
     15     -18.9886      2.00000
     16     -18.9864      2.00000
     17     -18.9773      2.00000
     18     -18.9617      2.00000
     19     -18.5711      2.00000
     20     -18.5602      2.00000
     21     -18.5585      2.00000
     22     -18.5535      2.00000
     23     -18.5213      2.00000
     24     -18.5163      2.00000
     25     -15.3852      2.00000
     26     -15.1591      2.00000
     27     -10.4528      2.00000
     28     -10.4013      2.00000
     29     -10.2128      2.00000
     30      -9.8597      2.00000
     31      -9.7442      2.00000
     32      -9.7427      2.00000
     33      -9.4165      2.00000
     34      -9.4121      2.00000
     35      -9.4080      2.00000
     36      -9.0150      2.00000
     37      -9.0066      2.00000
     38      -8.9185      2.00000
     39      -8.8179      2.00000
     40      -8.6119      2.00000
     41      -8.6020      2.00000
     42      -8.3739      2.00000
     43      -8.3738      2.00000
     44      -8.3429      2.00000
     45      -8.2545      2.00000
     46      -8.2503      2.00000
     47      -8.2345      2.00000
     48      -8.2324      2.00000
     49      -8.1597      2.00000
     50      -8.1033      2.00000
     51      -8.0977      2.00000
     52      -8.0967      2.00000
     53      -8.0942      2.00000
     54      -8.0889      2.00000
     55      -8.0877      2.00000
     56      -8.0187      2.00000
     57      -8.0111      2.00000
     58      -8.0046      2.00000
     59      -8.0039      2.00000
     60      -8.0022      2.00000
     61      -8.0000      2.00000
     62      -7.9977      2.00000
     63      -7.9905      2.00000
     64      -7.8169      2.00000
     65      -7.8126      2.00000
     66      -7.8098      2.00000
     67      -7.8048      2.00000
     68      -7.7852      2.00000
     69      -7.7716      2.00000
     70      -7.6701      2.00000
     71      -7.4257      2.00000
     72      -7.4189      2.00000
     73      -7.3744      2.00000
     74      -7.3728      2.00000
     75      -7.3720      2.00000
     76      -7.3708      2.00000
     77      -7.2074      2.00000
     78      -7.1975      2.00000
     79      -7.1907      2.00000
     80      -7.1813      2.00000
     81      -6.9980      2.00000
     82      -6.9952      2.00000
     83      -6.9634      2.00000
     84      -6.8583      2.00000
     85      -6.8563      2.00000
     86      -6.7478      2.00000
     87      -6.7470      2.00000
     88      -6.7450      2.00000
     89      -6.7443      2.00000
     90      -6.4367      2.00000
     91      -6.1772      2.00000
     92      -6.1714      2.00000
     93      -6.1598      2.00000
     94      -6.1553      2.00000
     95      -6.1047      2.00000
     96      -6.1024      2.00000
     97      -6.0982      2.00000
     98      -6.0302      2.00000
     99      -6.0297      2.00000
    100      -6.0262      2.00000
    101      -6.0246      2.00000
    102      -6.0112      2.00000
    103      -5.6406      2.00000
    104      -5.4780      2.00000
    105      -5.4657      2.00000
    106      -5.4203      2.00000
    107      -5.4115      2.00000
    108      -5.3712      2.00000
    109      -5.3704      2.00000
    110      -5.3685      2.00000
    111      -5.3675      2.00000
    112      -5.1061      2.00000
    113      -5.1059      2.00000
    114      -5.1052      2.00000
    115      -5.1050      2.00000
    116      -5.0551      2.00000
    117      -4.9944      2.00000
    118      -4.9939      2.00000
    119      -4.8643      2.00000
    120      -4.8546      2.00000
    121      -4.8542      2.00000
    122      -4.8502      2.00000
    123      -4.6887      2.00000
    124      -4.6689      2.00000
    125      -4.6603      2.00000
    126      -4.6574      2.00000
    127      -4.6545      2.00000
    128      -4.6422      2.00000
    129      -4.6347      2.00000
    130      -4.6320      2.00000
    131      -4.6275      2.00000
    132      -4.5092      2.00000
    133      -4.3812      2.00000
    134      -4.3743      2.00000
    135      -4.3245      2.00000
    136      -4.3242      2.00000
    137      -4.1829      2.00000
    138      -4.1501      2.00000
    139      -4.1477      2.00000
    140      -4.0697      2.00000
    141      -4.0678      2.00000
    142      -4.0486      2.00000
    143      -4.0064      2.00000
    144      -3.8975      2.00000
    145      -3.8592      2.00000
    146      -3.7240      2.00000
    147      -3.7216      2.00000
    148      -3.5816      2.00000
    149      -3.5809      2.00000
    150      -3.4135      2.00000
    151      -3.4103      2.00000
    152      -3.3932      2.00000
    153      -3.3837      2.00000
    154      -3.3826      2.00000
    155      -3.3764      2.00000
    156      -3.3737      2.00000
    157      -3.3573      2.00000
    158      -3.3445      2.00000
    159      -3.3429      2.00000
    160      -3.3366      2.00000
    161      -3.3336      2.00000
    162      -3.3279      2.00000
    163      -3.2215      2.00000
    164      -3.0938      2.00000
    165      -3.0857      2.00000
    166      -2.9175      2.00000
    167      -2.9081      2.00000
    168      -2.8360      2.00000
    169      -2.8319      2.00000
    170      -2.8238      2.00000
    171      -2.8171      2.00000
    172      -2.6607      2.00000
    173      -2.6553      2.00000
    174      -2.6509      2.00000
    175      -2.6460      2.00000
    176      -2.6121      2.00000
    177      -2.5432      2.00000
    178      -2.5172      2.00000
    179      -2.5034      2.00000
    180      -2.4963      2.00000
    181      -2.4361      2.00000
    182      -2.4277      2.00000
    183      -2.4262      2.00000
    184      -2.4158      2.00000
    185      -2.4146      2.00000
    186      -2.4099      2.00000
    187      -2.4067      2.00000
    188      -2.4056      2.00000
    189      -2.3992      2.00000
    190      -2.3990      2.00000
    191      -2.3869      2.00000
    192      -2.3155      2.00000
    193      -2.3120      2.00000
    194      -2.3052      2.00000
    195      -2.3009      2.00000
    196      -2.2940      2.00000
    197      -2.1107      2.00000
    198      -2.1062      2.00000
    199      -2.0687      2.00000
    200      -2.0674      2.00000
    201      -2.0462      2.00000
    202      -1.9677      2.00000
    203      -1.9659      2.00000
    204      -1.9646      2.00000
    205      -1.9627      2.00000
    206      -1.9588      2.00000
    207      -1.8633      2.00000
    208      -1.8561      2.00000
    209      -1.8534      2.00000
    210      -1.8508      2.00000
    211      -1.8462      2.00000
    212      -1.7383      2.00000
    213      -1.7343      2.00000
    214      -1.6640      2.00000
    215      -1.6555      2.00000
    216      -1.6247      2.00000
    217      -1.5965      2.00000
    218      -1.5701      2.00000
    219      -1.4276      2.00000
    220      -1.4245      2.00000
    221      -1.3802      2.00000
    222      -1.2751      2.00000
    223      -1.2731      2.00000
    224      -1.2722      2.00000
    225      -1.2399      2.00000
    226      -1.2396      2.00000
    227      -1.1982      2.00000
    228      -1.0908      2.00000
    229      -1.0898      2.00000
    230      -1.0865      2.00000
    231      -1.0850      2.00000
    232      -1.0712      2.00000
    233      -1.0684      2.00000
    234      -1.0340      2.00000
    235      -1.0330      2.00000
    236      -1.0310      2.00000
    237      -1.0288      2.00000
    238      -0.9061      2.00000
    239      -0.9036      2.00000
    240      -0.8979      2.00000
    241      -0.8721      2.00000
    242      -0.8673      2.00000
    243      -0.8557      2.00000
    244      -0.7815      2.00000
    245      -0.7804      2.00000
    246      -0.6019      2.00000
    247      -0.5979      2.00000
    248      -0.4829      2.00000
    249      -0.4812      2.00000
    250      -0.4616      2.00000
    251      -0.4605      2.00000
    252      -0.4344      2.00000
    253      -0.4332      2.00000
    254      -0.4319      2.00000
    255      -0.4295      2.00000
    256      -0.3998      2.00000
    257      -0.3392      2.00000
    258      -0.3338      2.00000
    259      -0.2666      2.00000
    260      -0.2634      2.00000
    261      -0.2336      2.00000
    262      -0.2288      2.00000
    263      -0.2271      2.00000
    264      -0.2232      2.00000
    265      -0.0711      2.00000
    266      -0.0671      2.00000
    267      -0.0187      2.00000
    268       0.0198      2.00000
    269       0.0228      2.00000
    270       0.0930      2.00000
    271       0.1115      2.00000
    272       0.1154      2.00000
    273       0.1167      2.00000
    274       0.1215      2.00000
    275       0.1694      2.00000
    276       0.1706      2.00000
    277       0.2883      2.00000
    278       0.2927      2.00000
    279       0.3642      2.00000
    280       0.3645      2.00000
    281       0.4476      2.00000
    282       0.4493      2.00000
    283       0.5083      2.00000
    284       0.5093      2.00000
    285       0.5164      2.00000
    286       0.5172      2.00000
    287       0.5775      2.00000
    288       0.6800      2.00000
    289       0.7972      2.00000
    290       0.8061      2.00000
    291       0.8094      2.00000
    292       0.8192      2.00000
    293       0.9011      2.00000
    294       1.0224      2.00000
    295       1.3240      2.00000
    296       1.4483      2.00000
    297       1.7327      2.00075
    298       2.1120      1.99928
    299       2.3390      0.52442
    300       2.4639     -0.02918
    301       2.4694     -0.03738
    302       2.5434     -0.06862
    303       2.5457     -0.06807
    304       2.5464     -0.06787
    305       2.5474     -0.06762
    306       2.6375     -0.02986
    307       2.8009     -0.00144
    308       2.9170     -0.00006
    309       2.9180     -0.00006
    310       3.0301     -0.00000
    311       3.1088     -0.00000
    312       3.1095     -0.00000
    313       3.2085     -0.00000
    314       3.2141     -0.00000
    315       3.2319     -0.00000
    316       3.2333     -0.00000
    317       3.2903     -0.00000
    318       3.2917     -0.00000
    319       3.2933     -0.00000
    320       3.2940     -0.00000
    321       3.2953     -0.00000
    322       3.3607     -0.00000
    323       3.3651     -0.00000
    324       3.3853     -0.00000
    325       3.3876     -0.00000
    326       3.4121     -0.00000
    327       3.4135     -0.00000
    328       3.4579     -0.00000
    329       3.4750     -0.00000
    330       3.4757     -0.00000
    331       3.4782     -0.00000
    332       3.4800     -0.00000
    333       3.4914     -0.00000
    334       3.5671     -0.00000
    335       3.5686     -0.00000
    336       3.5702     -0.00000
    337       3.5715     -0.00000
    338       3.6407     -0.00000
    339       3.6439     -0.00000
    340       3.6569     -0.00000
    341       3.6614     -0.00000
    342       3.9021     -0.00000
    343       3.9028     -0.00000
    344       4.0210     -0.00000
    345       4.0399     -0.00000
    346       4.0421     -0.00000
    347       4.0452     -0.00000
    348       4.0471     -0.00000
    349       4.1180     -0.00000
    350       4.1214     -0.00000
    351       4.1387     -0.00000
    352       4.1395     -0.00000
    353       4.1674     -0.00000
    354       4.1793     -0.00000
    355       4.3692     -0.00000
    356       4.3693     -0.00000
    357       4.3710     -0.00000
    358       4.3721     -0.00000
    359       4.3829     -0.00000
    360       4.4068     -0.00000
    361       4.4076     -0.00000
    362       4.4193     -0.00000
    363       4.4614     -0.00000
    364       4.4654     -0.00000
    365       4.5779     -0.00000
    366       4.6264     -0.00000
    367       4.7314     -0.00000
    368       4.7327     -0.00000
    369       4.7333     -0.00000
    370       4.7349     -0.00000
    371       4.7554     -0.00000
    372       4.8325     -0.00000
    373       4.8346     -0.00000
    374       4.8686     -0.00000
    375       4.9283     -0.00000
    376       4.9306     -0.00000
    377       4.9349     -0.00000
    378       4.9396     -0.00000
    379       4.9719     -0.00000
    380       4.9723     -0.00000
    381       5.0691     -0.00000
    382       5.0712     -0.00000
    383       5.0848     -0.00000
    384       5.1012     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3876      2.00000
      2     -19.3794      2.00000
      3     -19.3607      2.00000
      4     -19.3592      2.00000
      5     -19.3524      2.00000
      6     -19.3506      2.00000
      7     -19.3414      2.00000
      8     -19.3367      2.00000
      9     -19.3183      2.00000
     10     -19.3173      2.00000
     11     -19.3086      2.00000
     12     -19.3002      2.00000
     13     -18.7347      2.00000
     14     -18.7197      2.00000
     15     -18.7096      2.00000
     16     -18.7054      2.00000
     17     -18.6769      2.00000
     18     -18.6730      2.00000
     19     -18.6602      2.00000
     20     -18.6593      2.00000
     21     -18.6530      2.00000
     22     -18.6459      2.00000
     23     -18.6289      2.00000
     24     -18.6236      2.00000
     25     -15.3852      2.00000
     26     -15.1590      2.00000
     27     -10.4527      2.00000
     28     -10.4013      2.00000
     29      -9.6865      2.00000
     30      -9.6830      2.00000
     31      -9.3484      2.00000
     32      -9.3388      2.00000
     33      -9.2465      2.00000
     34      -9.2453      2.00000
     35      -9.2434      2.00000
     36      -9.2411      2.00000
     37      -8.9494      2.00000
     38      -8.9459      2.00000
     39      -8.9417      2.00000
     40      -8.9346      2.00000
     41      -8.9331      2.00000
     42      -8.9209      2.00000
     43      -8.8181      2.00000
     44      -8.6233      2.00000
     45      -8.6162      2.00000
     46      -8.6118      2.00000
     47      -8.5996      2.00000
     48      -8.4759      2.00000
     49      -8.4620      2.00000
     50      -8.2807      2.00000
     51      -8.2742      2.00000
     52      -8.2679      2.00000
     53      -8.2576      2.00000
     54      -8.1596      2.00000
     55      -7.9925      2.00000
     56      -7.9920      2.00000
     57      -7.9889      2.00000
     58      -7.9879      2.00000
     59      -7.9333      2.00000
     60      -7.9312      2.00000
     61      -7.9204      2.00000
     62      -7.9191      2.00000
     63      -7.9157      2.00000
     64      -7.9089      2.00000
     65      -7.6739      2.00000
     66      -7.6731      2.00000
     67      -7.6697      2.00000
     68      -7.6690      2.00000
     69      -7.6410      2.00000
     70      -7.6403      2.00000
     71      -7.6361      2.00000
     72      -7.6245      2.00000
     73      -7.2826      2.00000
     74      -7.2796      2.00000
     75      -7.2771      2.00000
     76      -7.2601      2.00000
     77      -7.2448      2.00000
     78      -7.2431      2.00000
     79      -7.2388      2.00000
     80      -7.2329      2.00000
     81      -7.2281      2.00000
     82      -7.2233      2.00000
     83      -7.2211      2.00000
     84      -7.2113      2.00000
     85      -7.1950      2.00000
     86      -7.1881      2.00000
     87      -6.5174      2.00000
     88      -6.5142      2.00000
     89      -6.5120      2.00000
     90      -6.5110      2.00000
     91      -6.0974      2.00000
     92      -6.0912      2.00000
     93      -6.0727      2.00000
     94      -6.0705      2.00000
     95      -6.0543      2.00000
     96      -6.0445      2.00000
     97      -6.0120      2.00000
     98      -6.0096      2.00000
     99      -6.0042      2.00000
    100      -5.9853      2.00000
    101      -5.9806      2.00000
    102      -5.9126      2.00000
    103      -5.9098      2.00000
    104      -5.4532      2.00000
    105      -5.4412      2.00000
    106      -5.3247      2.00000
    107      -5.3163      2.00000
    108      -5.3046      2.00000
    109      -5.2948      2.00000
    110      -4.9746      2.00000
    111      -4.9735      2.00000
    112      -4.9702      2.00000
    113      -4.9697      2.00000
    114      -4.8448      2.00000
    115      -4.8289      2.00000
    116      -4.8020      2.00000
    117      -4.7997      2.00000
    118      -4.7962      2.00000
    119      -4.7940      2.00000
    120      -4.6884      2.00000
    121      -4.5296      2.00000
    122      -4.5292      2.00000
    123      -4.5223      2.00000
    124      -4.5198      2.00000
    125      -4.3034      2.00000
    126      -4.3017      2.00000
    127      -4.3001      2.00000
    128      -4.2989      2.00000
    129      -4.2827      2.00000
    130      -4.2684      2.00000
    131      -4.2145      2.00000
    132      -4.2116      2.00000
    133      -4.2095      2.00000
    134      -4.2063      2.00000
    135      -4.1831      2.00000
    136      -4.0515      2.00000
    137      -3.9235      2.00000
    138      -3.9197      2.00000
    139      -3.9167      2.00000
    140      -3.9108      2.00000
    141      -3.8970      2.00000
    142      -3.8599      2.00000
    143      -3.6350      2.00000
    144      -3.6293      2.00000
    145      -3.5516      2.00000
    146      -3.5491      2.00000
    147      -3.5440      2.00000
    148      -3.5419      2.00000
    149      -3.2868      2.00000
    150      -3.2847      2.00000
    151      -3.2816      2.00000
    152      -3.2770      2.00000
    153      -3.2221      2.00000
    154      -3.2096      2.00000
    155      -3.1898      2.00000
    156      -3.1817      2.00000
    157      -3.1605      2.00000
    158      -3.0842      2.00000
    159      -3.0813      2.00000
    160      -3.0753      2.00000
    161      -3.0703      2.00000
    162      -2.9781      2.00000
    163      -2.9741      2.00000
    164      -2.9708      2.00000
    165      -2.9677      2.00000
    166      -2.9378      2.00000
    167      -2.9323      2.00000
    168      -2.9293      2.00000
    169      -2.9270      2.00000
    170      -2.8846      2.00000
    171      -2.8820      2.00000
    172      -2.8766      2.00000
    173      -2.8749      2.00000
    174      -2.8559      2.00000
    175      -2.8503      2.00000
    176      -2.7487      2.00000
    177      -2.7202      2.00000
    178      -2.7168      2.00000
    179      -2.6866      2.00000
    180      -2.5914      2.00000
    181      -2.5900      2.00000
    182      -2.4364      2.00000
    183      -2.4277      2.00000
    184      -2.4196      2.00000
    185      -2.3885      2.00000
    186      -2.3359      2.00000
    187      -2.3292      2.00000
    188      -2.3270      2.00000
    189      -2.3227      2.00000
    190      -2.3101      2.00000
    191      -2.3074      2.00000
    192      -2.3049      2.00000
    193      -2.3039      2.00000
    194      -2.1632      2.00000
    195      -2.1538      2.00000
    196      -2.1513      2.00000
    197      -2.1497      2.00000
    198      -2.1430      2.00000
    199      -2.1371      2.00000
    200      -2.1333      2.00000
    201      -2.1307      2.00000
    202      -2.1279      2.00000
    203      -2.1263      2.00000
    204      -2.1239      2.00000
    205      -2.1152      2.00000
    206      -2.0303      2.00000
    207      -2.0300      2.00000
    208      -1.9611      2.00000
    209      -1.9136      2.00000
    210      -1.9129      2.00000
    211      -1.8710      2.00000
    212      -1.8632      2.00000
    213      -1.8613      2.00000
    214      -1.8560      2.00000
    215      -1.8495      2.00000
    216      -1.7223      2.00000
    217      -1.7081      2.00000
    218      -1.7048      2.00000
    219      -1.6995      2.00000
    220      -1.6347      2.00000
    221      -1.6270      2.00000
    222      -1.6142      2.00000
    223      -1.6061      2.00000
    224      -1.6007      2.00000
    225      -1.5998      2.00000
    226      -1.5985      2.00000
    227      -1.5984      2.00000
    228      -1.5693      2.00000
    229      -1.5038      2.00000
    230      -1.4977      2.00000
    231      -1.4958      2.00000
    232      -1.4945      2.00000
    233      -1.3822      2.00000
    234      -1.2914      2.00000
    235      -1.2900      2.00000
    236      -1.1987      2.00000
    237      -1.1950      2.00000
    238      -1.1875      2.00000
    239      -1.1832      2.00000
    240      -1.1168      2.00000
    241      -1.1098      2.00000
    242      -1.0167      2.00000
    243      -1.0062      2.00000
    244      -1.0017      2.00000
    245      -0.9960      2.00000
    246      -0.9651      2.00000
    247      -0.9619      2.00000
    248      -0.9583      2.00000
    249      -0.9561      2.00000
    250      -0.9555      2.00000
    251      -0.9514      2.00000
    252      -0.9026      2.00000
    253      -0.6281      2.00000
    254      -0.6221      2.00000
    255      -0.5548      2.00000
    256      -0.5541      2.00000
    257      -0.5527      2.00000
    258      -0.5522      2.00000
    259      -0.5221      2.00000
    260      -0.5210      2.00000
    261      -0.5195      2.00000
    262      -0.5180      2.00000
    263      -0.4862      2.00000
    264      -0.4836      2.00000
    265      -0.4816      2.00000
    266      -0.4811      2.00000
    267      -0.3738      2.00000
    268      -0.3710      2.00000
    269      -0.2475      2.00000
    270      -0.2419      2.00000
    271      -0.2384      2.00000
    272      -0.2335      2.00000
    273      -0.1404      2.00000
    274      -0.1327      2.00000
    275      -0.0875      2.00000
    276      -0.0849      2.00000
    277      -0.0475      2.00000
    278      -0.0438      2.00000
    279       0.0192      2.00000
    280       0.0236      2.00000
    281       0.0246      2.00000
    282       0.0267      2.00000
    283       0.1163      2.00000
    284       0.1178      2.00000
    285       0.1188      2.00000
    286       0.1252      2.00000
    287       0.4325      2.00000
    288       0.4339      2.00000
    289       0.4348      2.00000
    290       0.4350      2.00000
    291       0.6135      2.00000
    292       0.6146      2.00000
    293       0.6150      2.00000
    294       0.6172      2.00000
    295       0.6481      2.00000
    296       0.6514      2.00000
    297       1.7285      2.00068
    298       2.1159      1.99026
    299       2.5197     -0.07069
    300       2.5231     -0.07089
    301       2.7902     -0.00184
    302       2.7910     -0.00181
    303       3.0175     -0.00000
    304       3.0201     -0.00000
    305       3.3136     -0.00000
    306       3.3211     -0.00000
    307       3.3421     -0.00000
    308       3.3434     -0.00000
    309       3.3449     -0.00000
    310       3.3464     -0.00000
    311       3.4354     -0.00000
    312       3.4368     -0.00000
    313       3.4376     -0.00000
    314       3.4383     -0.00000
    315       3.6423     -0.00000
    316       3.6450     -0.00000
    317       3.6604     -0.00000
    318       3.6634     -0.00000
    319       3.6660     -0.00000
    320       3.6669     -0.00000
    321       3.6793     -0.00000
    322       3.6849     -0.00000
    323       3.6906     -0.00000
    324       3.6942     -0.00000
    325       3.7706     -0.00000
    326       3.7760     -0.00000
    327       3.7801     -0.00000
    328       3.7808     -0.00000
    329       4.0766     -0.00000
    330       4.0782     -0.00000
    331       4.0809     -0.00000
    332       4.0823     -0.00000
    333       4.0940     -0.00000
    334       4.1003     -0.00000
    335       4.2290     -0.00000
    336       4.2306     -0.00000
    337       4.2358     -0.00000
    338       4.2366     -0.00000
    339       4.3889     -0.00000
    340       4.3922     -0.00000
    341       4.3969     -0.00000
    342       4.3997     -0.00000
    343       4.4940     -0.00000
    344       4.4966     -0.00000
    345       4.4981     -0.00000
    346       4.4985     -0.00000
    347       4.5068     -0.00000
    348       4.5120     -0.00000
    349       4.5359     -0.00000
    350       4.5378     -0.00000
    351       4.5401     -0.00000
    352       4.5420     -0.00000
    353       4.5552     -0.00000
    354       4.5667     -0.00000
    355       4.8194     -0.00000
    356       4.8230     -0.00000
    357       4.8258     -0.00000
    358       4.8279     -0.00000
    359       4.9534     -0.00000
    360       4.9562     -0.00000
    361       4.9980     -0.00000
    362       4.9989     -0.00000
    363       5.0007     -0.00000
    364       5.0016     -0.00000
    365       5.0122     -0.00000
    366       5.0160     -0.00000
    367       5.1166     -0.00000
    368       5.1182     -0.00000
    369       5.1263     -0.00000
    370       5.1279     -0.00000
    371       5.1475     -0.00000
    372       5.1562     -0.00000
    373       5.2932     -0.00000
    374       5.2955     -0.00000
    375       5.3852     -0.00000
    376       5.3896     -0.00000
    377       5.3907     -0.00000
    378       5.3945     -0.00000
    379       5.4231     -0.00000
    380       5.4255     -0.00000
    381       5.4288     -0.00000
    382       5.4301     -0.00000
    383       5.6294     -0.00000
    384       5.6751     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.414  36.862  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.255  -0.000   0.000   7.934  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.003  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.001   0.000   0.000  -0.000  -0.000
  0.001   0.002   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.891   0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000   0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23007.38249-33107.06336 23406.99822    58.87515   -58.49304    99.59491
  Hartree 29880.43086-23929.79759 29156.59741    35.81104   -49.30515    69.07201
  E(xc)   -2172.47272 -2175.70896 -2169.26414     0.08831    -0.05284     0.09075
  Local  -60313.92540 49530.90489-59893.30273   -91.32305   105.51379  -166.03474
  n-local  2962.46667  2966.04615  2977.86672     0.71487     0.50203     0.81692
  augment  -398.13672  -385.02774  -397.79316    -0.15344     0.07565    -0.10362
  Kinetic  6764.46130  6807.31753  6600.01772    -4.11145     2.14860    -3.52149
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -7.4425200    -30.9780774    -56.5289585     -0.0985799      0.3890559     -0.0852643
  in kB       -3.3012516    -13.7408336    -25.0743453     -0.0437267      0.1725721     -0.0378204
  external PRESSURE =     -14.0388102 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.345E-01 0.277E+02 0.165E+01   -.292E-01 -.277E+02 -.164E+01   -.593E-02 -.596E-01 0.452E-01   -.317E-05 0.317E-03 0.819E-05
   0.198E-01 -.161E+02 0.170E+01   -.185E-01 0.161E+02 -.170E+01   -.243E-02 0.640E-01 -.504E-01   -.728E-05 -.364E-03 -.757E-04
   0.573E-01 0.275E+02 0.156E+01   -.520E-01 -.275E+02 -.154E+01   -.711E-02 -.593E-01 -.653E-01   0.474E-04 0.221E-03 -.544E-04
   0.555E-01 -.164E+02 0.873E+00   -.504E-01 0.164E+02 -.881E+00   -.603E-02 0.712E-01 0.519E-01   0.328E-04 -.317E-03 -.273E-04
   0.248E+01 -.145E+03 -.355E+02   -.250E+01 0.144E+03 0.370E+02   0.340E-02 0.132E+01 -.156E+01   -.283E-03 0.836E-03 -.159E-03
   0.435E+01 0.159E+03 0.562E+02   -.431E+01 -.157E+03 -.579E+02   -.406E-01 -.132E+01 0.168E+01   -.405E-03 -.116E-02 0.380E-03
   0.312E+01 -.139E+03 0.652E+02   -.316E+01 0.138E+03 -.666E+02   0.366E-01 0.135E+01 0.146E+01   -.466E-03 0.116E-02 0.786E-03
   0.278E+01 0.162E+03 -.466E+02   -.285E+01 -.161E+03 0.481E+02   0.659E-01 -.131E+01 -.150E+01   -.960E-04 -.162E-02 -.909E-03
   0.755E+00 0.107E+03 0.693E+01   -.727E+00 -.108E+03 -.721E+01   -.257E-01 0.269E+00 0.269E+00   -.216E-03 -.501E-03 0.255E-03
   0.449E+00 -.989E+02 0.314E+01   -.424E+00 0.992E+02 -.280E+01   -.240E-01 -.301E+00 -.339E+00   -.238E-03 0.258E-03 -.284E-04
   0.831E+00 0.104E+03 0.109E+01   -.795E+00 -.105E+03 -.717E+00   -.327E-01 0.287E+00 -.377E+00   -.128E-03 -.304E-03 0.558E-03
   0.726E+00 -.101E+03 0.572E+01   -.683E+00 0.101E+03 -.611E+01   -.287E-01 -.253E+00 0.394E+00   -.259E-03 -.223E-03 -.502E-03
   -.233E-01 -.586E+02 0.395E+01   0.475E-02 0.585E+02 -.380E+01   0.917E-02 0.237E+00 -.148E+00   -.597E-04 -.720E-03 0.312E-03
   -.290E-01 0.715E+02 0.132E+01   0.103E-02 -.713E+02 -.150E+01   0.108E-01 -.281E+00 0.181E+00   -.409E-04 0.695E-03 -.290E-03
   0.107E+00 -.567E+02 0.302E+01   -.116E+00 0.566E+02 -.311E+01   0.182E-02 0.145E+00 0.658E-01   -.526E-04 -.587E-03 0.339E-03
   0.121E+00 0.717E+02 0.133E+01   -.123E+00 -.715E+02 -.121E+01   -.437E-02 -.207E+00 -.114E+00   -.699E-05 0.650E-03 -.133E-03
   0.107E-01 0.274E+02 -.780E+00   -.108E-01 -.274E+02 0.769E+00   -.240E-02 -.543E-01 0.575E-01   -.210E-04 0.169E-03 -.905E-04
   0.167E-01 -.143E+02 0.159E+00   -.120E-01 0.143E+02 -.146E+00   -.526E-02 0.658E-01 -.569E-01   0.727E-05 0.148E-06 -.704E-04
   0.270E-01 0.275E+02 -.138E+01   -.241E-01 -.275E+02 0.139E+01   -.446E-02 -.653E-01 -.515E-01   -.222E-04 0.183E-03 0.884E-05
   0.479E-01 -.145E+02 0.108E+01   -.447E-01 0.144E+02 -.110E+01   -.437E-02 0.640E-01 0.583E-01   -.130E-04 -.834E-04 -.712E-04
   0.132E+01 -.130E+03 -.575E+02   -.129E+01 0.129E+03 0.590E+02   -.466E-01 0.134E+01 -.151E+01   -.180E-03 -.923E-03 -.410E-03
   0.298E+01 0.147E+03 0.528E+02   -.296E+01 -.145E+03 -.543E+02   -.265E-01 -.130E+01 0.150E+01   0.950E-04 -.116E-02 0.521E-03
   0.161E+01 -.138E+03 0.401E+02   -.166E+01 0.137E+03 -.415E+02   0.458E-01 0.132E+01 0.143E+01   0.175E-03 -.457E-03 0.612E-03
   0.238E+01 0.149E+03 -.468E+02   -.245E+01 -.148E+03 0.482E+02   0.687E-01 -.131E+01 -.146E+01   0.374E-04 -.164E-02 -.191E-03
   0.362E+00 0.103E+03 0.103E+01   -.349E+00 -.103E+03 -.137E+01   -.929E-02 0.301E+00 0.339E+00   -.116E-03 -.751E-03 0.126E-05
   0.166E+00 -.879E+02 -.239E+01   -.135E+00 0.882E+02 0.272E+01   -.325E-01 -.284E+00 -.327E+00   -.121E-03 -.108E-03 0.241E-03
   0.461E+00 0.104E+03 -.664E+01   -.424E+00 -.104E+03 0.699E+01   -.316E-01 0.286E+00 -.364E+00   -.191E-03 -.691E-03 0.191E-03
   0.753E+00 -.889E+02 0.638E+01   -.720E+00 0.892E+02 -.679E+01   -.344E-01 -.287E+00 0.436E+00   -.300E-03 -.276E-03 0.310E-03
   -.654E-01 -.557E+02 -.115E+01   0.499E-01 0.555E+02 0.130E+01   0.387E-02 0.237E+00 -.147E+00   -.535E-04 -.212E-04 0.660E-04
   -.758E-02 0.688E+02 -.166E+00   -.772E-02 -.687E+02 0.220E-01   0.511E-02 -.221E+00 0.150E+00   -.490E-04 0.190E-03 -.119E-03
   0.211E-01 -.565E+02 -.318E+01   -.333E-01 0.564E+02 0.307E+01   0.362E-02 0.168E+00 0.954E-01   -.490E-04 -.467E-04 -.258E-04
   0.315E-01 0.690E+02 0.162E+01   -.486E-01 -.688E+02 -.150E+01   0.123E-02 -.186E+00 -.111E+00   -.727E-04 0.306E-03 -.876E-04
   0.170E-01 0.278E+02 -.972E+00   -.155E-01 -.278E+02 0.955E+00   -.395E-02 -.636E-01 0.719E-01   0.139E-04 0.167E-03 0.136E-03
   0.775E-02 -.159E+02 -.177E+01   -.686E-02 0.159E+02 0.179E+01   -.283E-02 0.522E-01 -.681E-01   -.244E-04 -.159E-06 0.658E-04
   0.417E-01 0.278E+02 -.581E-01   -.406E-01 -.277E+02 0.674E-01   -.412E-02 -.568E-01 -.581E-01   -.149E-04 0.181E-03 0.113E-03
   0.189E-01 -.154E+02 -.205E+01   -.201E-01 0.153E+02 0.204E+01   -.101E-02 0.689E-01 0.603E-01   -.161E-04 0.629E-04 0.492E-04
   0.243E+01 -.157E+03 -.610E+02   -.242E+01 0.156E+03 0.624E+02   -.127E-01 0.133E+01 -.144E+01   -.145E-04 -.845E-03 -.148E-03
   0.211E+01 0.160E+03 0.433E+02   -.212E+01 -.159E+03 -.447E+02   0.168E-01 -.127E+01 0.146E+01   -.757E-04 0.276E-03 -.594E-03
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   0.128E+02 0.198E+01 0.151E+02   -.135E+02 -.639E+01 -.185E+02   0.756E+00 0.438E+01 0.337E+01   -.319E-04 0.549E-03 -.261E-03
   -.408E+01 -.380E+02 -.154E+02   0.501E+01 0.423E+02 0.186E+02   -.874E+00 -.443E+01 -.323E+01   -.218E-03 0.307E-03 -.103E-02
   -.277E+02 -.121E+02 0.707E+02   0.304E+02 0.129E+02 -.754E+02   -.271E+01 -.806E+00 0.462E+01   -.109E-03 0.177E-03 -.566E-03
   0.637E+02 -.106E+02 0.321E+02   -.690E+02 0.107E+02 -.333E+02   0.526E+01 0.348E-01 0.124E+01   -.232E-03 0.236E-03 -.859E-03
   0.655E+02 -.281E+02 0.339E+02   -.707E+02 0.287E+02 -.351E+02   0.521E+01 -.811E+00 0.121E+01   -.150E-03 0.287E-03 -.774E-03
   -.243E+02 -.199E+02 0.729E+02   0.269E+02 0.190E+02 -.776E+02   -.259E+01 0.866E+00 0.467E+01   -.151E-03 0.403E-03 -.394E-03
   0.459E+01 0.489E+01 -.945E+01   -.426E+01 -.957E+01 0.124E+02   -.262E+00 0.471E+01 -.293E+01   -.238E-03 0.602E-03 -.109E-02
   -.382E+02 -.264E+02 0.263E+01   0.400E+02 0.288E+02 -.268E+01   -.182E+01 -.244E+01 0.536E-01   0.412E-03 0.494E-03 -.129E-02
   -.346E+02 -.107E+02 0.506E+01   0.361E+02 0.803E+01 -.529E+01   -.153E+01 0.261E+01 0.231E+00   0.272E-03 0.176E-03 -.131E-02
   -.255E+02 -.962E+02 -.193E+02   0.279E+02 0.963E+02 0.103E+02   -.245E+01 -.970E-01 0.892E+01   -.231E-02 -.134E-03 0.478E-03
   -.347E+02 -.837E+02 0.274E+02   0.402E+02 0.831E+02 -.199E+02   -.546E+01 0.604E+00 -.753E+01   0.266E-03 -.289E-03 -.242E-02
   0.125E+02 -.110E+03 -.129E+03   -.130E+02 0.112E+03 0.131E+03   0.446E+00 -.268E+01 -.220E+01   -.226E-03 0.150E-02 -.874E-03
   0.314E+02 -.445E+02 -.117E+03   -.322E+02 0.418E+02 0.119E+03   0.829E+00 0.275E+01 -.201E+01   -.134E-03 0.763E-03 -.232E-02
   0.315E+02 -.102E+03 0.110E+03   -.325E+02 0.105E+03 -.112E+03   0.945E+00 -.280E+01 0.185E+01   -.169E-02 0.211E-02 -.477E-02
   0.490E+02 -.363E+02 0.122E+03   -.504E+02 0.337E+02 -.124E+03   0.131E+01 0.254E+01 0.203E+01   -.151E-02 0.250E-03 -.406E-02
 -----------------------------------------------------------------------------------------------
   0.445E+03 0.722E+00 -.139E+01   0.185E-12 -.243E-11 -.426E-12   -.445E+03 -.586E+00 0.144E+01   0.619E-01 -.136E-01 -.202E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001111     -0.009579      0.049864
      0.00000     12.39458      3.05075        -0.001643      0.020802     -0.049714
      1.93346     10.46111      5.78509        -0.002248     -0.017595     -0.045732
      1.93346     12.39458      1.68358        -0.001362      0.019523      0.043401
      0.02155     18.28046      4.41206        -0.015884     -0.038795     -0.028904
      0.01932      4.57299      3.05048        -0.001950      0.023909      0.032829
      1.95754     18.26784      5.79229        -0.002295     -0.069803      0.004088
      1.95624      4.58223      1.67288        -0.003895      0.072606     -0.005587
     -0.01261      6.56507      4.40210         0.001585      0.002537     -0.004328
     -0.00662     16.28631      3.06796         0.000325     -0.013096     -0.002951
      1.92325      6.57158      5.80256         0.002814     -0.006533     -0.004031
      1.92384     16.28144      1.66218         0.013923     -0.003079      0.008782
      0.00000     14.32804      4.41792        -0.009927      0.076772      0.000133
      0.00000      8.52765      3.05075        -0.017739     -0.092520      0.007124
      1.93346     14.32804      5.78509        -0.007838      0.025341     -0.025134
      1.93346      8.52765      1.68358        -0.006594     -0.054548      0.007039
      0.00000     10.46111      9.88659        -0.002948     -0.020666      0.045527
      0.00000     12.39458      8.51942        -0.001056      0.021177     -0.044366
      1.93346     10.46111     11.25376        -0.002121     -0.019020     -0.040072
      1.93346     12.39458      7.15225        -0.001623      0.018108      0.041041
      0.01992     18.28693      9.87109        -0.017072     -0.059170     -0.025905
      0.01435      4.56946      8.53147        -0.007293      0.069111      0.008221
      1.95295     18.27986     11.26057        -0.008867     -0.054121      0.011265
      1.94657      4.57586      7.14344         0.003258      0.074152     -0.003151
     -0.00870      6.56906      9.86892         0.002375      0.003265      0.003385
     -0.00615     16.28584      8.53498        -0.002004     -0.005831      0.001201
      1.92483      6.57024     11.27335         0.004030      0.002835     -0.010170
      1.92997     16.27806      7.13541        -0.002043      0.004995      0.023547
      0.00000     14.32804      9.88659        -0.012187      0.070544     -0.000018
      0.00000      8.52765      8.51942        -0.010722     -0.067102      0.005604
      1.93346     14.32804     11.25376        -0.009120      0.048259     -0.015487
      1.93346      8.52765      7.15225        -0.016417     -0.047785      0.007675
      0.00000     10.46111     15.35526        -0.002884     -0.022110      0.054256
      0.00000     12.39458     13.98809        -0.002457      0.023626     -0.045789
      1.93346     10.46111      0.31642        -0.003547     -0.007756     -0.048851
      1.93346     12.39458     12.62092        -0.002719      0.016184      0.051083
      0.01372     18.27887     15.34003        -0.001562     -0.044874     -0.036885
      0.01336      4.56587     13.99897         0.008823      0.058935      0.027357
      1.94697     18.27594      0.32125        -0.000658     -0.049154      0.025207
      1.94851      4.57098     12.61026        -0.001960      0.071378     -0.019759
     -0.00826      6.56697     15.33753        -0.000329      0.001634      0.000234
     -0.00762     16.28235     14.00285         0.004107      0.004055     -0.010588
      1.92902      6.57339      0.33093        -0.004171     -0.008911     -0.011497
      1.92787     16.28353     12.60080        -0.001702     -0.002625      0.008875
      0.00000     14.32804     15.35526        -0.012101      0.043328      0.005833
      0.00000      8.52765     13.98809        -0.012981     -0.073493      0.003082
      1.93346     14.32804      0.31642        -0.019433      0.044803     -0.040350
      1.93346      8.52765     12.62092        -0.013680     -0.063261      0.022198
      3.86693     10.46111      4.41792        -0.003855     -0.005513      0.035404
      3.86693     12.39458      3.05075        -0.002448      0.015411     -0.034180
      5.80039     10.46111      5.78509        -0.004392     -0.021754     -0.053178
      5.80039     12.39458      1.68358        -0.003442      0.022440      0.046953
      3.88339     18.26518      4.39010        -0.002438     -0.042118     -0.009045
      3.88266      4.58143      3.07133         0.001582      0.061578      0.005990
      5.81313     18.28294      5.78843         0.001194     -0.056327      0.038226
      5.81184      4.56630      1.67299        -0.000967      0.062592     -0.044225
      3.85895      6.57737      4.40366         0.003889     -0.015289      0.016652
      3.85972     16.27097      3.05858         0.016536      0.028709     -0.003108
      5.79063      6.56210      5.81005         0.002804      0.013200     -0.010702
      5.79600     16.28583      1.66202        -0.002032     -0.016682     -0.000688
      3.86693     14.32804      4.41792        -0.008201      0.022171      0.006724
      3.86693      8.52765      3.05075        -0.005322     -0.027594     -0.007070
      5.80039     14.32804      5.78509        -0.004304      0.050293     -0.022446
      5.80039      8.52765      1.68358        -0.007847     -0.060969      0.008220
      3.86693     10.46111      9.88659        -0.004114     -0.018991      0.039328
      3.86693     12.39458      8.51942        -0.003419      0.017341     -0.037062
      5.80039     10.46111     11.25376        -0.002291     -0.021977     -0.043321
      5.80039     12.39458      7.15225        -0.003330      0.020731      0.047514
      3.88492     18.27797      9.86545        -0.002862     -0.065077     -0.013298
      3.87992      4.57302      8.53691         0.008215      0.056507      0.003588
      5.81736     18.28957     11.26035        -0.006640     -0.066836      0.027329
      5.81268      4.55491      7.14232         0.011143      0.074980     -0.037453
      3.85783      6.57337      9.86965         0.014245     -0.010027      0.007179
      3.86402     16.27792      8.53632         0.007254      0.004858     -0.014262
      5.79168      6.56836     11.27275         0.009121      0.014373     -0.002886
      5.79521     16.28610      7.12858         0.006100     -0.007358      0.017162
      3.86693     14.32804      9.88659        -0.000479      0.021859      0.017310
      3.86693      8.52765      8.51942        -0.008912     -0.050182     -0.002426
      5.80039     14.32804     11.25376        -0.008171      0.053171     -0.016378
      5.80039      8.52765      7.15225        -0.004932     -0.081008      0.006201
      3.86693     10.46111     15.35526        -0.002962     -0.019889      0.050758
      3.86693     12.39458     13.98809        -0.002923      0.020412     -0.041255
      5.80039     10.46111      0.31642        -0.002885     -0.011587     -0.053633
      5.80039     12.39458     12.62092        -0.001216      0.019517      0.055033
      3.88304     18.27507     15.33952        -0.000836     -0.050053     -0.026033
      3.88218      4.57262     13.99990         0.006776      0.062502      0.019299
      5.81654     18.28725      0.32749        -0.000799     -0.056544      0.033557
      5.81507      4.56579     12.60591         0.004916      0.068130     -0.022415
      3.86257      6.57207     15.33512         0.002984     -0.008623      0.015367
      3.86277     16.27917     14.00311         0.000175      0.010705     -0.014274
      5.79283      6.56707      0.33873         0.004835      0.007413     -0.023731
      5.79445     16.28810     12.59541         0.002411     -0.020662      0.022784
      3.86693     14.32804     15.35526        -0.002258      0.034505      0.016858
      3.86693      8.52765     13.98809        -0.000238     -0.040355     -0.015296
      5.80039     14.32804      0.31642         0.002395      0.066093     -0.028027
      5.80039      8.52765     12.62092        -0.009107     -0.071512      0.015468
      7.38117     24.94372      8.61784        -0.162674     -0.003392      0.141622
      0.12139      3.24711      4.10567        -0.038262      0.029029     -0.011480
      2.03886      3.27556      0.59813        -0.040135     -0.007941     -0.036468
      0.10264      3.27279      9.61849        -0.018760      0.007288      0.000522
      2.01839      3.28177      6.05263         0.007628      0.013930      0.000289
      0.08997      3.26795     15.08463        -0.005158      0.016912      0.011525
      2.02442      3.28019     11.51600         0.013003      0.017821      0.027157
      3.95458      3.29372      4.16790        -0.011116     -0.001919      0.003625
      5.87767      3.27128      0.58475         0.036365      0.027241      0.026528
      3.95415      3.28369      9.63190        -0.013086      0.004894      0.000628
      5.88197      3.26235      6.05358         0.023013      0.049826     -0.003707
      3.95731      3.28564     15.09891        -0.039571      0.004508     -0.007218
      5.88791      3.27407     11.51297         0.017076      0.031408      0.024587
      0.11148     19.59029      3.33937        -0.022053     -0.017995      0.011662
      2.04613     19.56502      6.87800        -0.001075      0.003742     -0.018291
      0.10859     19.58687      8.78661        -0.019509     -0.014445      0.014877
      2.03141     19.57453     12.35054         0.014506     -0.018928     -0.024583
      0.09440     19.57231     14.24884        -0.007931     -0.022110      0.008860
      2.01933     19.57191      1.41060         0.007544     -0.026408     -0.028491
      3.95363     19.55282      3.29245        -0.007692     -0.003575      0.017736
      5.87475     19.57689      6.87667         0.044289     -0.016659     -0.010761
      3.96472     19.55507      8.75635        -0.025162      0.002532      0.031341
      5.89063     19.57843     12.35754         0.008647     -0.026115     -0.041390
      3.95941     19.56061     14.23930        -0.022620     -0.006563      0.008615
      5.89123     19.58093      1.41725         0.005226     -0.049836     -0.021882
      7.08386      3.11571      4.72435        -0.004372      0.081349      0.043059
      1.27598      3.18615     -0.04691         0.017137      0.026701      0.018547
      7.07839      3.18948     10.27197         0.001218      0.029048     -0.032356
      1.26496      3.20934      5.39287         0.026181      0.005951      0.033040
      7.06054      3.18630     15.73143         0.042109      0.030362     -0.025557
      1.27232      3.21414     10.85145         0.001716      0.003171      0.042056
      3.20259      3.22517      4.83435         0.011984      0.008787     -0.083866
      5.12592      3.20862     -0.08070         0.008262      0.017761      0.047452
      3.20154      3.21514     10.29777         0.021082      0.012360     -0.073193
      5.13257      3.22028      5.38338         0.020955     -0.018949      0.059695
      3.20356      3.21873     15.76328         0.034003      0.011753     -0.081046
      5.13292      3.21184     10.85051         0.015779      0.006884      0.043875
      7.07999     19.69098      2.70192        -0.000560     -0.050193     -0.008870
      1.29113     19.64859      7.53345        -0.023854     -0.004191     -0.017355
      7.08047     19.67982      8.14282         0.002673     -0.045281      0.004468
      1.27513     19.64934     13.00730        -0.005594     -0.017848     -0.023656
      7.07095     19.64289     13.59128         0.022803     -0.004174      0.039474
      1.26361     19.64336      2.06828         0.023776     -0.006177     -0.020063
      3.19925     19.62214      2.62878         0.014704     -0.008967      0.075406
      5.12516     19.61968      7.54892         0.040535      0.012734     -0.050082
      3.21550     19.61782      8.08388         0.003035     -0.002046      0.096390
      5.13788     19.63681     13.02315         0.002945     -0.003482     -0.048777
      3.20629     19.62545     13.57346         0.023987     -0.001513      0.075222
      5.13489     19.63396      2.07885         0.019281      0.007958     -0.042197
      6.49115     27.03697     10.40677         0.065359      0.009769     -0.025603
      5.51619     26.06892     11.53991        -0.046953      0.123519     -0.008520
      7.26750     26.23694     11.80310         0.036554      0.007761      0.036125
      7.07129     23.44093     11.69923         0.046949     -0.021779      0.039695
      5.36520     23.88867     11.47355        -0.066936     -0.121321     -0.015877
      6.17706     22.86785     10.26219         0.066325     -0.028847     -0.032164
      6.23235     27.16918      7.18179         0.058574     -0.049630     -0.017394
      6.60272     26.46013      5.58475         0.040902     -0.007738     -0.051794
      4.97218     26.28754      6.27655         0.025700      0.113664      0.047592
      4.82473     24.07870      6.20779         0.002104     -0.120456      0.038410
      6.42011     23.73523      5.49852         0.039363      0.001120     -0.047034
      5.95275     22.98170      7.04854         0.066684      0.031784     -0.011407
      0.51920     26.15603      8.59307        -0.024594      0.023778     -0.005733
      0.37616     23.64409      8.50350        -0.040689     -0.023516     -0.006714
      6.68005     24.93094     10.21258         0.001862      0.002870     -0.086215
      6.41664     25.05227      7.18044        -0.043269      0.002970     -0.044529
      6.49052     26.12698     11.02244         0.001676     -0.089081     -0.117500
      6.31741     23.72131     10.93929         0.012782      0.104411     -0.117068
      6.05036     26.30109      6.52997        -0.050518      0.041541      0.140684
      5.89031     23.90616      6.45475        -0.042201     -0.035079      0.131986
 -----------------------------------------------------------------------------------
    total drift:                                0.081378      0.122404      0.035209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.5604093133 eV

  energy  without entropy=     -902.6493722638  energy(sigma->0) =     -902.59006363
 
 d Force = 0.1679021E-01[ 0.759E-02, 0.260E-01]  d Energy = 0.1683002E-01-0.398E-04
 d Force =-0.5280437E+02[-0.528E+02,-0.528E+02]  d Ewald  =-0.5280434E+02-0.267E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.016830  1 .order   -0.016790   -0.025995   -0.007585
  (g-gl).g = 0.493E-01      g.g   = 0.471E-01  gl.gl    = 0.959E-01
 g(Force)  = 0.471E-01   g(Stress)= 0.000E+00 ortho     = 0.280E-03
 gamma     =   0.51450
 trial     =   0.55050
 opt step  =   0.77730  (harmonic =   0.77730) maximal distance =0.00971279
 next E    =  -902.561932   (d E  =  -0.01835)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1386272E-04  (-0.5819835E-01)
 number of electron     595.9999879 magnetization 
 augmentation part       -4.7157254 magnetization 

  free energy =  -0.902560421730E+03  energy without entropy=  -0.902649100384E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1707092E-02  (-0.1960239E-02)
 number of electron     595.9999880 magnetization 
 augmentation part       -4.7197295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  0.7872

  free energy =  -0.902562128823E+03  energy without entropy=  -0.902651106305E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.8995624E-04  (-0.3843161E-04)
 number of electron     595.9999880 magnetization 
 augmentation part       -4.7205682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3056
  1.3056  1.3056

  free energy =  -0.902562038866E+03  energy without entropy=  -0.902651122778E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4386508E-04  (-0.3583488E-04)
 number of electron     595.9999880 magnetization 
 augmentation part       -4.7180174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1945
  1.7200  1.1284  0.7350

  free energy =  -0.902561995001E+03  energy without entropy=  -0.902650639004E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4571993E-05  (-0.1071031E-04)
 number of electron     595.9999880 magnetization 
 augmentation part       -4.7170645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1311
  2.0918  0.8985  0.7671  0.7671

  free energy =  -0.902561999573E+03  energy without entropy=  -0.902651438344E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.1426197E-05  (-0.2055012E-05)
 number of electron     595.9999880 magnetization 
 augmentation part       -4.7170645 magnetization 

  free energy =  -0.902561998147E+03  energy without entropy=  -0.902650378236E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6391       2 -87.6386       3 -87.6341       4 -87.6364       5 -88.0345
       6 -88.0431       7 -88.0286       8 -88.0244       9 -87.6372      10 -87.6333
      11 -87.6248      12 -87.6263      13 -87.6512      14 -87.6553      15 -87.6460
      16 -87.6507      17 -87.6350      18 -87.6365      19 -87.6350      20 -87.6344
      21 -88.0438      22 -88.0270      23 -88.0380      24 -88.0247      25 -87.6268
      26 -87.6332      27 -87.6268      28 -87.6238      29 -87.6487      30 -87.6450
      31 -87.6467      32 -87.6448      33 -87.6352      34 -87.6334      35 -87.6359
      36 -87.6355      37 -88.0248      38 -88.0334      39 -88.0311      40 -88.0318
      41 -87.6300      42 -87.6267      43 -87.6242      44 -87.6297      45 -87.6440
      46 -87.6461      47 -87.6456      48 -87.6459      49 -87.6323      50 -87.6322
      51 -87.6378      52 -87.6372      53 -88.0194      54 -88.0256      55 -88.0195
      56 -88.0325      57 -87.6189      58 -87.6166      59 -87.6252      60 -87.6247
      61 -87.6437      62 -87.6446      63 -87.6465      64 -87.6482      65 -87.6336
      66 -87.6336      67 -87.6352      68 -87.6378      69 -88.0367      70 -88.0209
      71 -88.0418      72 -88.0149      73 -87.6229      74 -87.6236      75 -87.6248
      76 -87.6265      77 -87.6422      78 -87.6447      79 -87.6443      80 -87.6462
      81 -87.6345      82 -87.6344      83 -87.6369      84 -87.6361      85 -88.0275
      86 -88.0341      87 -88.0230      88 -88.0308      89 -87.6247      90 -87.6250
      91 -87.6291      92 -87.6300      93 -87.6462      94 -87.6429      95 -87.6445
      96 -87.6436      97 -86.2744      98 -74.8822      99 -74.8570     100 -74.8335
     101 -74.8363     102 -74.8101     103 -74.8137     104 -74.8175     105 -74.7847
     106 -74.8022     107 -74.7311     108 -74.8189     109 -74.7943     110 -74.8447
     111 -74.8537     112 -74.8408     113 -74.8250     114 -74.8019     115 -74.8264
     116 -74.8000     117 -74.7526     118 -74.8152     119 -74.8037     120 -74.8056
     121 -74.7565     122 -38.3274     123 -38.2011     124 -38.1685     125 -38.1770
     126 -38.1800     127 -38.1350     128 -38.1142     129 -38.1016     130 -38.1142
     131 -38.0664     132 -38.1435     133 -38.1100     134 -38.2382     135 -38.2007
     136 -38.2265     137 -38.1569     138 -38.1399     139 -38.1699     140 -38.1081
     141 -38.0591     142 -38.0960     143 -38.1121     144 -38.1202     145 -38.0854
     146 -34.9956     147 -34.8206     148 -34.6823     149 -34.6805     150 -34.8202
     151 -35.0019     152 -34.9806     153 -34.7200     154 -34.7897     155 -34.7851
     156 -34.7085     157 -34.9797     158 -33.4729     159 -33.4645     160 -65.9547
     161 -66.0111     162 -52.0980     163 -52.0966     164 -52.1204     165 -52.1144
 
 
 
 E-fermi :   2.2820     XC(G=0):  -6.8222     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5076      2.00000
      2     -19.5020      2.00000
      3     -19.4814      2.00000
      4     -19.4762      2.00000
      5     -19.4700      2.00000
      6     -19.4670      2.00000
      7     -19.0355      2.00000
      8     -19.0112      2.00000
      9     -19.0071      2.00000
     10     -19.0008      2.00000
     11     -19.0003      2.00000
     12     -18.9944      2.00000
     13     -18.9919      2.00000
     14     -18.9869      2.00000
     15     -18.9839      2.00000
     16     -18.9819      2.00000
     17     -18.9687      2.00000
     18     -18.9562      2.00000
     19     -18.5644      2.00000
     20     -18.5542      2.00000
     21     -18.5502      2.00000
     22     -18.5456      2.00000
     23     -18.5158      2.00000
     24     -18.5081      2.00000
     25     -15.3841      2.00000
     26     -15.1555      2.00000
     27     -10.4573      2.00000
     28     -10.4061      2.00000
     29     -10.2112      2.00000
     30      -9.8593      2.00000
     31      -9.7425      2.00000
     32      -9.7411      2.00000
     33      -9.4166      2.00000
     34      -9.4122      2.00000
     35      -9.4079      2.00000
     36      -9.0152      2.00000
     37      -9.0078      2.00000
     38      -8.9191      2.00000
     39      -8.8201      2.00000
     40      -8.6115      2.00000
     41      -8.6032      2.00000
     42      -8.3721      2.00000
     43      -8.3721      2.00000
     44      -8.3423      2.00000
     45      -8.2540      2.00000
     46      -8.2506      2.00000
     47      -8.2330      2.00000
     48      -8.2310      2.00000
     49      -8.1617      2.00000
     50      -8.1021      2.00000
     51      -8.0974      2.00000
     52      -8.0956      2.00000
     53      -8.0935      2.00000
     54      -8.0872      2.00000
     55      -8.0860      2.00000
     56      -8.0175      2.00000
     57      -8.0115      2.00000
     58      -8.0050      2.00000
     59      -8.0035      2.00000
     60      -8.0029      2.00000
     61      -7.9999      2.00000
     62      -7.9969      2.00000
     63      -7.9905      2.00000
     64      -7.8155      2.00000
     65      -7.8121      2.00000
     66      -7.8085      2.00000
     67      -7.8036      2.00000
     68      -7.7854      2.00000
     69      -7.7711      2.00000
     70      -7.6688      2.00000
     71      -7.4239      2.00000
     72      -7.4170      2.00000
     73      -7.3723      2.00000
     74      -7.3707      2.00000
     75      -7.3699      2.00000
     76      -7.3692      2.00000
     77      -7.2052      2.00000
     78      -7.1950      2.00000
     79      -7.1908      2.00000
     80      -7.1796      2.00000
     81      -6.9963      2.00000
     82      -6.9928      2.00000
     83      -6.9615      2.00000
     84      -6.8565      2.00000
     85      -6.8543      2.00000
     86      -6.7460      2.00000
     87      -6.7453      2.00000
     88      -6.7432      2.00000
     89      -6.7424      2.00000
     90      -6.4347      2.00000
     91      -6.1757      2.00000
     92      -6.1702      2.00000
     93      -6.1578      2.00000
     94      -6.1538      2.00000
     95      -6.1025      2.00000
     96      -6.1009      2.00000
     97      -6.0963      2.00000
     98      -6.0286      2.00000
     99      -6.0282      2.00000
    100      -6.0247      2.00000
    101      -6.0232      2.00000
    102      -6.0113      2.00000
    103      -5.6383      2.00000
    104      -5.4767      2.00000
    105      -5.4649      2.00000
    106      -5.4201      2.00000
    107      -5.4113      2.00000
    108      -5.3694      2.00000
    109      -5.3686      2.00000
    110      -5.3667      2.00000
    111      -5.3658      2.00000
    112      -5.1042      2.00000
    113      -5.1040      2.00000
    114      -5.1033      2.00000
    115      -5.1032      2.00000
    116      -5.0533      2.00000
    117      -4.9918      2.00000
    118      -4.9912      2.00000
    119      -4.8636      2.00000
    120      -4.8537      2.00000
    121      -4.8528      2.00000
    122      -4.8499      2.00000
    123      -4.6846      2.00000
    124      -4.6687      2.00000
    125      -4.6603      2.00000
    126      -4.6580      2.00000
    127      -4.6553      2.00000
    128      -4.6419      2.00000
    129      -4.6346      2.00000
    130      -4.6326      2.00000
    131      -4.6283      2.00000
    132      -4.5075      2.00000
    133      -4.3808      2.00000
    134      -4.3744      2.00000
    135      -4.3203      2.00000
    136      -4.3197      2.00000
    137      -4.1865      2.00000
    138      -4.1493      2.00000
    139      -4.1468      2.00000
    140      -4.0683      2.00000
    141      -4.0666      2.00000
    142      -4.0556      2.00000
    143      -4.0044      2.00000
    144      -3.8992      2.00000
    145      -3.8651      2.00000
    146      -3.7194      2.00000
    147      -3.7168      2.00000
    148      -3.5792      2.00000
    149      -3.5784      2.00000
    150      -3.4121      2.00000
    151      -3.4087      2.00000
    152      -3.3901      2.00000
    153      -3.3819      2.00000
    154      -3.3812      2.00000
    155      -3.3747      2.00000
    156      -3.3722      2.00000
    157      -3.3544      2.00000
    158      -3.3427      2.00000
    159      -3.3408      2.00000
    160      -3.3345      2.00000
    161      -3.3328      2.00000
    162      -3.3259      2.00000
    163      -3.2226      2.00000
    164      -3.0918      2.00000
    165      -3.0842      2.00000
    166      -2.9140      2.00000
    167      -2.9057      2.00000
    168      -2.8324      2.00000
    169      -2.8273      2.00000
    170      -2.8197      2.00000
    171      -2.8146      2.00000
    172      -2.6594      2.00000
    173      -2.6525      2.00000
    174      -2.6478      2.00000
    175      -2.6426      2.00000
    176      -2.6085      2.00000
    177      -2.5390      2.00000
    178      -2.5140      2.00000
    179      -2.5000      2.00000
    180      -2.4927      2.00000
    181      -2.4432      2.00000
    182      -2.4259      2.00000
    183      -2.4243      2.00000
    184      -2.4137      2.00000
    185      -2.4129      2.00000
    186      -2.4071      2.00000
    187      -2.4049      2.00000
    188      -2.4034      2.00000
    189      -2.4010      2.00000
    190      -2.3968      2.00000
    191      -2.3948      2.00000
    192      -2.3114      2.00000
    193      -2.3082      2.00000
    194      -2.3021      2.00000
    195      -2.2977      2.00000
    196      -2.2915      2.00000
    197      -2.1055      2.00000
    198      -2.1019      2.00000
    199      -2.0667      2.00000
    200      -2.0654      2.00000
    201      -2.0409      2.00000
    202      -1.9658      2.00000
    203      -1.9642      2.00000
    204      -1.9627      2.00000
    205      -1.9614      2.00000
    206      -1.9596      2.00000
    207      -1.8619      2.00000
    208      -1.8531      2.00000
    209      -1.8506      2.00000
    210      -1.8478      2.00000
    211      -1.8439      2.00000
    212      -1.7364      2.00000
    213      -1.7326      2.00000
    214      -1.6595      2.00000
    215      -1.6515      2.00000
    216      -1.6223      2.00000
    217      -1.5917      2.00000
    218      -1.5691      2.00000
    219      -1.4259      2.00000
    220      -1.4231      2.00000
    221      -1.3793      2.00000
    222      -1.2734      2.00000
    223      -1.2707      2.00000
    224      -1.2702      2.00000
    225      -1.2378      2.00000
    226      -1.2375      2.00000
    227      -1.1966      2.00000
    228      -1.0897      2.00000
    229      -1.0887      2.00000
    230      -1.0855      2.00000
    231      -1.0841      2.00000
    232      -1.0684      2.00000
    233      -1.0657      2.00000
    234      -1.0309      2.00000
    235      -1.0303      2.00000
    236      -1.0284      2.00000
    237      -1.0261      2.00000
    238      -0.9123      2.00000
    239      -0.9022      2.00000
    240      -0.8966      2.00000
    241      -0.8697      2.00000
    242      -0.8652      2.00000
    243      -0.8552      2.00000
    244      -0.7798      2.00000
    245      -0.7787      2.00000
    246      -0.5995      2.00000
    247      -0.5946      2.00000
    248      -0.4806      2.00000
    249      -0.4794      2.00000
    250      -0.4604      2.00000
    251      -0.4593      2.00000
    252      -0.4332      2.00000
    253      -0.4320      2.00000
    254      -0.4308      2.00000
    255      -0.4286      2.00000
    256      -0.4008      2.00000
    257      -0.3367      2.00000
    258      -0.3316      2.00000
    259      -0.2648      2.00000
    260      -0.2618      2.00000
    261      -0.2315      2.00000
    262      -0.2267      2.00000
    263      -0.2255      2.00000
    264      -0.2216      2.00000
    265      -0.0713      2.00000
    266      -0.0672      2.00000
    267      -0.0191      2.00000
    268       0.0228      2.00000
    269       0.0256      2.00000
    270       0.0910      2.00000
    271       0.1140      2.00000
    272       0.1176      2.00000
    273       0.1187      2.00000
    274       0.1233      2.00000
    275       0.1720      2.00000
    276       0.1730      2.00000
    277       0.2881      2.00000
    278       0.2924      2.00000
    279       0.3660      2.00000
    280       0.3663      2.00000
    281       0.4488      2.00000
    282       0.4506      2.00000
    283       0.5104      2.00000
    284       0.5109      2.00000
    285       0.5179      2.00000
    286       0.5185      2.00000
    287       0.5757      2.00000
    288       0.6832      2.00000
    289       0.7932      2.00000
    290       0.8003      2.00000
    291       0.8054      2.00000
    292       0.8142      2.00000
    293       0.9016      2.00000
    294       1.0202      2.00000
    295       1.3222      2.00000
    296       1.4486      2.00000
    297       1.7328      2.00072
    298       2.1153      1.99630
    299       2.3402      0.53022
    300       2.4653     -0.02828
    301       2.4710     -0.03678
    302       2.5447     -0.06877
    303       2.5467     -0.06829
    304       2.5483     -0.06791
    305       2.5492     -0.06765
    306       2.6369     -0.03089
    307       2.8042     -0.00139
    308       2.9170     -0.00007
    309       2.9180     -0.00007
    310       3.0284     -0.00000
    311       3.1093     -0.00000
    312       3.1098     -0.00000
    313       3.2093     -0.00000
    314       3.2154     -0.00000
    315       3.2322     -0.00000
    316       3.2336     -0.00000
    317       3.2912     -0.00000
    318       3.2926     -0.00000
    319       3.2942     -0.00000
    320       3.2951     -0.00000
    321       3.2967     -0.00000
    322       3.3608     -0.00000
    323       3.3645     -0.00000
    324       3.3861     -0.00000
    325       3.3882     -0.00000
    326       3.4144     -0.00000
    327       3.4158     -0.00000
    328       3.4584     -0.00000
    329       3.4759     -0.00000
    330       3.4772     -0.00000
    331       3.4794     -0.00000
    332       3.4815     -0.00000
    333       3.4901     -0.00000
    334       3.5686     -0.00000
    335       3.5700     -0.00000
    336       3.5715     -0.00000
    337       3.5725     -0.00000
    338       3.6407     -0.00000
    339       3.6433     -0.00000
    340       3.6549     -0.00000
    341       3.6590     -0.00000
    342       3.9042     -0.00000
    343       3.9051     -0.00000
    344       4.0205     -0.00000
    345       4.0420     -0.00000
    346       4.0444     -0.00000
    347       4.0474     -0.00000
    348       4.0489     -0.00000
    349       4.1208     -0.00000
    350       4.1238     -0.00000
    351       4.1376     -0.00000
    352       4.1381     -0.00000
    353       4.1694     -0.00000
    354       4.1814     -0.00000
    355       4.3707     -0.00000
    356       4.3711     -0.00000
    357       4.3721     -0.00000
    358       4.3732     -0.00000
    359       4.3837     -0.00000
    360       4.4065     -0.00000
    361       4.4077     -0.00000
    362       4.4203     -0.00000
    363       4.4612     -0.00000
    364       4.4646     -0.00000
    365       4.5798     -0.00000
    366       4.6277     -0.00000
    367       4.7331     -0.00000
    368       4.7354     -0.00000
    369       4.7357     -0.00000
    370       4.7371     -0.00000
    371       4.7580     -0.00000
    372       4.8340     -0.00000
    373       4.8358     -0.00000
    374       4.8729     -0.00000
    375       4.9282     -0.00000
    376       4.9298     -0.00000
    377       4.9348     -0.00000
    378       4.9389     -0.00000
    379       4.9740     -0.00000
    380       4.9744     -0.00000
    381       5.0709     -0.00000
    382       5.0725     -0.00000
    383       5.0870     -0.00000
    384       5.0991     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3841      2.00000
      2     -19.3738      2.00000
      3     -19.3538      2.00000
      4     -19.3536      2.00000
      5     -19.3478      2.00000
      6     -19.3438      2.00000
      7     -19.3344      2.00000
      8     -19.3336      2.00000
      9     -19.3128      2.00000
     10     -19.3123      2.00000
     11     -19.3022      2.00000
     12     -19.2939      2.00000
     13     -18.7271      2.00000
     14     -18.7145      2.00000
     15     -18.7044      2.00000
     16     -18.6967      2.00000
     17     -18.6719      2.00000
     18     -18.6643      2.00000
     19     -18.6531      2.00000
     20     -18.6520      2.00000
     21     -18.6477      2.00000
     22     -18.6380      2.00000
     23     -18.6231      2.00000
     24     -18.6162      2.00000
     25     -15.3841      2.00000
     26     -15.1554      2.00000
     27     -10.4572      2.00000
     28     -10.4061      2.00000
     29      -9.6848      2.00000
     30      -9.6815      2.00000
     31      -9.3476      2.00000
     32      -9.3390      2.00000
     33      -9.2448      2.00000
     34      -9.2437      2.00000
     35      -9.2420      2.00000
     36      -9.2398      2.00000
     37      -8.9483      2.00000
     38      -8.9458      2.00000
     39      -8.9416      2.00000
     40      -8.9350      2.00000
     41      -8.9338      2.00000
     42      -8.9222      2.00000
     43      -8.8203      2.00000
     44      -8.6232      2.00000
     45      -8.6174      2.00000
     46      -8.6122      2.00000
     47      -8.6012      2.00000
     48      -8.4761      2.00000
     49      -8.4622      2.00000
     50      -8.2798      2.00000
     51      -8.2748      2.00000
     52      -8.2672      2.00000
     53      -8.2582      2.00000
     54      -8.1617      2.00000
     55      -7.9907      2.00000
     56      -7.9903      2.00000
     57      -7.9872      2.00000
     58      -7.9865      2.00000
     59      -7.9327      2.00000
     60      -7.9301      2.00000
     61      -7.9199      2.00000
     62      -7.9187      2.00000
     63      -7.9154      2.00000
     64      -7.9076      2.00000
     65      -7.6724      2.00000
     66      -7.6713      2.00000
     67      -7.6678      2.00000
     68      -7.6673      2.00000
     69      -7.6401      2.00000
     70      -7.6393      2.00000
     71      -7.6348      2.00000
     72      -7.6237      2.00000
     73      -7.2804      2.00000
     74      -7.2794      2.00000
     75      -7.2743      2.00000
     76      -7.2583      2.00000
     77      -7.2436      2.00000
     78      -7.2413      2.00000
     79      -7.2375      2.00000
     80      -7.2311      2.00000
     81      -7.2251      2.00000
     82      -7.2225      2.00000
     83      -7.2197      2.00000
     84      -7.2096      2.00000
     85      -7.1934      2.00000
     86      -7.1863      2.00000
     87      -6.5152      2.00000
     88      -6.5120      2.00000
     89      -6.5099      2.00000
     90      -6.5091      2.00000
     91      -6.0954      2.00000
     92      -6.0894      2.00000
     93      -6.0723      2.00000
     94      -6.0691      2.00000
     95      -6.0521      2.00000
     96      -6.0425      2.00000
     97      -6.0113      2.00000
     98      -6.0084      2.00000
     99      -6.0026      2.00000
    100      -5.9851      2.00000
    101      -5.9794      2.00000
    102      -5.9104      2.00000
    103      -5.9079      2.00000
    104      -5.4515      2.00000
    105      -5.4400      2.00000
    106      -5.3249      2.00000
    107      -5.3166      2.00000
    108      -5.3050      2.00000
    109      -5.2955      2.00000
    110      -4.9719      2.00000
    111      -4.9708      2.00000
    112      -4.9681      2.00000
    113      -4.9674      2.00000
    114      -4.8432      2.00000
    115      -4.8278      2.00000
    116      -4.8003      2.00000
    117      -4.7981      2.00000
    118      -4.7947      2.00000
    119      -4.7923      2.00000
    120      -4.6842      2.00000
    121      -4.5273      2.00000
    122      -4.5269      2.00000
    123      -4.5207      2.00000
    124      -4.5179      2.00000
    125      -4.3023      2.00000
    126      -4.3005      2.00000
    127      -4.2995      2.00000
    128      -4.2976      2.00000
    129      -4.2810      2.00000
    130      -4.2667      2.00000
    131      -4.2118      2.00000
    132      -4.2086      2.00000
    133      -4.2067      2.00000
    134      -4.2031      2.00000
    135      -4.1866      2.00000
    136      -4.0585      2.00000
    137      -3.9208      2.00000
    138      -3.9168      2.00000
    139      -3.9140      2.00000
    140      -3.9087      2.00000
    141      -3.8986      2.00000
    142      -3.8658      2.00000
    143      -3.6332      2.00000
    144      -3.6274      2.00000
    145      -3.5505      2.00000
    146      -3.5476      2.00000
    147      -3.5430      2.00000
    148      -3.5408      2.00000
    149      -3.2850      2.00000
    150      -3.2830      2.00000
    151      -3.2793      2.00000
    152      -3.2758      2.00000
    153      -3.2225      2.00000
    154      -3.2061      2.00000
    155      -3.1861      2.00000
    156      -3.1781      2.00000
    157      -3.1569      2.00000
    158      -3.0821      2.00000
    159      -3.0787      2.00000
    160      -3.0725      2.00000
    161      -3.0681      2.00000
    162      -2.9754      2.00000
    163      -2.9718      2.00000
    164      -2.9686      2.00000
    165      -2.9660      2.00000
    166      -2.9358      2.00000
    167      -2.9313      2.00000
    168      -2.9276      2.00000
    169      -2.9254      2.00000
    170      -2.8824      2.00000
    171      -2.8805      2.00000
    172      -2.8748      2.00000
    173      -2.8733      2.00000
    174      -2.8530      2.00000
    175      -2.8477      2.00000
    176      -2.7462      2.00000
    177      -2.7171      2.00000
    178      -2.7147      2.00000
    179      -2.6842      2.00000
    180      -2.5896      2.00000
    181      -2.5884      2.00000
    182      -2.4437      2.00000
    183      -2.4250      2.00000
    184      -2.4167      2.00000
    185      -2.4022      2.00000
    186      -2.3328      2.00000
    187      -2.3253      2.00000
    188      -2.3236      2.00000
    189      -2.3191      2.00000
    190      -2.3074      2.00000
    191      -2.3043      2.00000
    192      -2.3021      2.00000
    193      -2.3011      2.00000
    194      -2.1607      2.00000
    195      -2.1506      2.00000
    196      -2.1477      2.00000
    197      -2.1465      2.00000
    198      -2.1399      2.00000
    199      -2.1345      2.00000
    200      -2.1305      2.00000
    201      -2.1274      2.00000
    202      -2.1248      2.00000
    203      -2.1235      2.00000
    204      -2.1209      2.00000
    205      -2.1123      2.00000
    206      -2.0280      2.00000
    207      -2.0279      2.00000
    208      -1.9620      2.00000
    209      -1.9112      2.00000
    210      -1.9107      2.00000
    211      -1.8693      2.00000
    212      -1.8611      2.00000
    213      -1.8588      2.00000
    214      -1.8537      2.00000
    215      -1.8471      2.00000
    216      -1.7208      2.00000
    217      -1.7076      2.00000
    218      -1.7039      2.00000
    219      -1.6994      2.00000
    220      -1.6331      2.00000
    221      -1.6256      2.00000
    222      -1.6132      2.00000
    223      -1.6053      2.00000
    224      -1.6002      2.00000
    225      -1.5990      2.00000
    226      -1.5979      2.00000
    227      -1.5975      2.00000
    228      -1.5686      2.00000
    229      -1.5033      2.00000
    230      -1.4975      2.00000
    231      -1.4957      2.00000
    232      -1.4947      2.00000
    233      -1.3809      2.00000
    234      -1.2890      2.00000
    235      -1.2879      2.00000
    236      -1.1978      2.00000
    237      -1.1944      2.00000
    238      -1.1870      2.00000
    239      -1.1831      2.00000
    240      -1.1158      2.00000
    241      -1.1092      2.00000
    242      -1.0180      2.00000
    243      -1.0084      2.00000
    244      -1.0020      2.00000
    245      -0.9970      2.00000
    246      -0.9622      2.00000
    247      -0.9591      2.00000
    248      -0.9556      2.00000
    249      -0.9536      2.00000
    250      -0.9530      2.00000
    251      -0.9492      2.00000
    252      -0.9090      2.00000
    253      -0.6271      2.00000
    254      -0.6216      2.00000
    255      -0.5531      2.00000
    256      -0.5523      2.00000
    257      -0.5510      2.00000
    258      -0.5505      2.00000
    259      -0.5196      2.00000
    260      -0.5186      2.00000
    261      -0.5167      2.00000
    262      -0.5156      2.00000
    263      -0.4848      2.00000
    264      -0.4825      2.00000
    265      -0.4805      2.00000
    266      -0.4800      2.00000
    267      -0.3712      2.00000
    268      -0.3690      2.00000
    269      -0.2469      2.00000
    270      -0.2420      2.00000
    271      -0.2385      2.00000
    272      -0.2340      2.00000
    273      -0.1393      2.00000
    274      -0.1324      2.00000
    275      -0.0856      2.00000
    276      -0.0836      2.00000
    277      -0.0460      2.00000
    278      -0.0428      2.00000
    279       0.0202      2.00000
    280       0.0259      2.00000
    281       0.0261      2.00000
    282       0.0280      2.00000
    283       0.1182      2.00000
    284       0.1192      2.00000
    285       0.1207      2.00000
    286       0.1265      2.00000
    287       0.4331      2.00000
    288       0.4346      2.00000
    289       0.4355      2.00000
    290       0.4361      2.00000
    291       0.6154      2.00000
    292       0.6161      2.00000
    293       0.6166      2.00000
    294       0.6187      2.00000
    295       0.6507      2.00000
    296       0.6544      2.00000
    297       1.7287      2.00065
    298       2.1191      1.98732
    299       2.5199     -0.07052
    300       2.5240     -0.07084
    301       2.7909     -0.00190
    302       2.7918     -0.00186
    303       3.0171     -0.00000
    304       3.0206     -0.00000
    305       3.3163     -0.00000
    306       3.3240     -0.00000
    307       3.3428     -0.00000
    308       3.3442     -0.00000
    309       3.3457     -0.00000
    310       3.3470     -0.00000
    311       3.4372     -0.00000
    312       3.4385     -0.00000
    313       3.4393     -0.00000
    314       3.4401     -0.00000
    315       3.6439     -0.00000
    316       3.6467     -0.00000
    317       3.6623     -0.00000
    318       3.6652     -0.00000
    319       3.6680     -0.00000
    320       3.6686     -0.00000
    321       3.6823     -0.00000
    322       3.6879     -0.00000
    323       3.6939     -0.00000
    324       3.6977     -0.00000
    325       3.7701     -0.00000
    326       3.7751     -0.00000
    327       3.7801     -0.00000
    328       3.7806     -0.00000
    329       4.0775     -0.00000
    330       4.0789     -0.00000
    331       4.0822     -0.00000
    332       4.0834     -0.00000
    333       4.0943     -0.00000
    334       4.1008     -0.00000
    335       4.2308     -0.00000
    336       4.2325     -0.00000
    337       4.2372     -0.00000
    338       4.2380     -0.00000
    339       4.3900     -0.00000
    340       4.3925     -0.00000
    341       4.3973     -0.00000
    342       4.4006     -0.00000
    343       4.4950     -0.00000
    344       4.4979     -0.00000
    345       4.4994     -0.00000
    346       4.4997     -0.00000
    347       4.5089     -0.00000
    348       4.5139     -0.00000
    349       4.5375     -0.00000
    350       4.5393     -0.00000
    351       4.5414     -0.00000
    352       4.5436     -0.00000
    353       4.5581     -0.00000
    354       4.5701     -0.00000
    355       4.8215     -0.00000
    356       4.8249     -0.00000
    357       4.8280     -0.00000
    358       4.8298     -0.00000
    359       4.9538     -0.00000
    360       4.9563     -0.00000
    361       4.9995     -0.00000
    362       5.0007     -0.00000
    363       5.0023     -0.00000
    364       5.0031     -0.00000
    365       5.0143     -0.00000
    366       5.0180     -0.00000
    367       5.1192     -0.00000
    368       5.1205     -0.00000
    369       5.1290     -0.00000
    370       5.1303     -0.00000
    371       5.1517     -0.00000
    372       5.1610     -0.00000
    373       5.2945     -0.00000
    374       5.2978     -0.00000
    375       5.3876     -0.00000
    376       5.3917     -0.00000
    377       5.3929     -0.00000
    378       5.3964     -0.00000
    379       5.4248     -0.00000
    380       5.4270     -0.00000
    381       5.4303     -0.00000
    382       5.4311     -0.00000
    383       5.6265     -0.00000
    384       5.6763     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.414  36.861  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
 -0.000  -0.000   0.000   4.255  -0.000   0.000   7.933  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.933  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.003  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.001   0.000   0.000  -0.000  -0.000
  0.001   0.002   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.891   0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000   0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23033.90286-33134.12485 23429.29773    58.85668   -57.21125    99.70298
  Hartree 29905.56423-23954.17659 29180.00267    35.79429   -48.95369    69.10338
  E(xc)   -2172.50365 -2175.73694 -2169.28962     0.08881    -0.05422     0.08943
  Local  -60364.98681 49581.96676-59939.35913   -91.28503   104.03131  -166.23831
  n-local  2962.85349  2965.78124  2977.98674     0.71258     0.58125     0.87325
  augment  -398.15388  -384.98668  -397.77242    -0.15508     0.06506    -0.10385
  Kinetic  6763.94371  6808.12297  6600.10299    -4.13196     2.02733    -3.54360
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -7.0290422    -30.8030735    -56.6800356     -0.1197124      0.4858011     -0.1167241
  in kB       -3.1178468    -13.6632077    -25.1413580     -0.0531004      0.2154850     -0.0517749
  external PRESSURE =     -13.9741375 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.323E-01 0.277E+02 0.165E+01   -.271E-01 -.277E+02 -.165E+01   -.584E-02 -.597E-01 0.450E-01   0.213E-04 -.197E-02 0.799E-04
   0.177E-01 -.161E+02 0.170E+01   -.163E-01 0.161E+02 -.170E+01   -.249E-02 0.639E-01 -.500E-01   0.621E-05 0.271E-02 0.221E-03
   0.578E-01 0.275E+02 0.156E+01   -.524E-01 -.275E+02 -.154E+01   -.712E-02 -.598E-01 -.653E-01   0.402E-04 -.201E-02 0.298E-03
   0.557E-01 -.164E+02 0.866E+00   -.505E-01 0.164E+02 -.875E+00   -.598E-02 0.714E-01 0.522E-01   0.261E-04 0.274E-02 -.145E-03
   0.243E+01 -.146E+03 -.354E+02   -.245E+01 0.144E+03 0.370E+02   0.113E-01 0.134E+01 -.157E+01   -.382E-03 0.902E-02 0.247E-02
   0.426E+01 0.159E+03 0.562E+02   -.423E+01 -.158E+03 -.578E+02   -.290E-01 -.135E+01 0.171E+01   -.412E-03 -.780E-02 -.498E-03
   0.308E+01 -.139E+03 0.653E+02   -.312E+01 0.138E+03 -.668E+02   0.444E-01 0.133E+01 0.144E+01   -.421E-03 0.107E-01 0.149E-02
   0.279E+01 0.162E+03 -.468E+02   -.285E+01 -.161E+03 0.483E+02   0.707E-01 -.126E+01 -.147E+01   -.215E-03 -.864E-02 0.270E-03
   0.720E+00 0.107E+03 0.695E+01   -.692E+00 -.108E+03 -.723E+01   -.240E-01 0.290E+00 0.266E+00   -.220E-03 -.908E-02 0.448E-03
   0.422E+00 -.989E+02 0.313E+01   -.396E+00 0.992E+02 -.279E+01   -.238E-01 -.320E+00 -.336E+00   -.260E-03 0.942E-02 0.492E-03
   0.811E+00 0.104E+03 0.112E+01   -.774E+00 -.105E+03 -.738E+00   -.295E-01 0.296E+00 -.380E+00   -.131E-03 -.921E-02 0.948E-03
   0.699E+00 -.101E+03 0.569E+01   -.658E+00 0.101E+03 -.608E+01   -.246E-01 -.257E+00 0.396E+00   -.238E-03 0.891E-02 -.493E-03
   -.304E-01 -.587E+02 0.397E+01   0.119E-01 0.585E+02 -.382E+01   0.904E-02 0.246E+00 -.155E+00   -.633E-04 0.710E-02 0.462E-03
   -.358E-01 0.715E+02 0.129E+01   0.810E-02 -.713E+02 -.147E+01   0.105E-01 -.291E+00 0.189E+00   -.565E-04 -.620E-02 0.535E-04
   0.101E+00 -.568E+02 0.304E+01   -.111E+00 0.566E+02 -.312E+01   0.214E-02 0.145E+00 0.638E-01   -.537E-04 0.716E-02 0.681E-03
   0.115E+00 0.717E+02 0.132E+01   -.117E+00 -.715E+02 -.120E+01   -.415E-02 -.208E+00 -.115E+00   -.288E-04 -.612E-02 -.129E-03
   0.922E-02 0.274E+02 -.778E+00   -.939E-02 -.274E+02 0.766E+00   -.224E-02 -.538E-01 0.577E-01   -.515E-06 -.206E-02 -.254E-03
   0.153E-01 -.143E+02 0.164E+00   -.107E-01 0.143E+02 -.151E+00   -.518E-02 0.660E-01 -.569E-01   0.284E-04 0.320E-02 0.143E-03
   0.259E-01 0.275E+02 -.138E+01   -.234E-01 -.275E+02 0.139E+01   -.412E-02 -.652E-01 -.513E-01   -.126E-04 -.205E-02 0.524E-05
   0.470E-01 -.145E+02 0.109E+01   -.437E-01 0.144E+02 -.110E+01   -.434E-02 0.639E-01 0.584E-01   0.529E-05 0.305E-02 0.960E-05
   0.128E+01 -.130E+03 -.575E+02   -.126E+01 0.129E+03 0.590E+02   -.420E-01 0.136E+01 -.153E+01   -.168E-03 0.936E-02 -.327E-03
   0.299E+01 0.147E+03 0.529E+02   -.297E+01 -.145E+03 -.544E+02   -.232E-01 -.128E+01 0.149E+01   -.143E-03 -.970E-02 -.339E-03
   0.164E+01 -.138E+03 0.401E+02   -.169E+01 0.137E+03 -.415E+02   0.442E-01 0.133E+01 0.144E+01   -.109E-03 0.829E-02 -.174E-02
   0.241E+01 0.149E+03 -.469E+02   -.247E+01 -.148E+03 0.483E+02   0.654E-01 -.130E+01 -.144E+01   -.331E-04 -.992E-02 0.115E-02
   0.351E+00 0.103E+03 0.104E+01   -.338E+00 -.103E+03 -.138E+01   -.101E-01 0.313E+00 0.338E+00   -.156E-03 -.974E-02 -.161E-03
   0.146E+00 -.879E+02 -.239E+01   -.114E+00 0.882E+02 0.272E+01   -.320E-01 -.289E+00 -.324E+00   -.125E-03 0.103E-01 0.531E-03
   0.446E+00 0.104E+03 -.662E+01   -.412E+00 -.104E+03 0.698E+01   -.283E-01 0.294E+00 -.363E+00   -.175E-03 -.957E-02 0.948E-04
   0.717E+00 -.889E+02 0.640E+01   -.686E+00 0.892E+02 -.682E+01   -.310E-01 -.284E+00 0.430E+00   -.261E-03 0.101E-01 0.667E-03
   -.702E-01 -.557E+02 -.114E+01   0.544E-01 0.555E+02 0.129E+01   0.379E-02 0.238E+00 -.147E+00   -.485E-04 0.794E-02 -.259E-04
   -.113E-01 0.688E+02 -.174E+00   -.387E-02 -.687E+02 0.291E-01   0.500E-02 -.226E+00 0.154E+00   -.554E-04 -.680E-02 0.330E-04
   0.179E-01 -.565E+02 -.318E+01   -.304E-01 0.564E+02 0.307E+01   0.380E-02 0.168E+00 0.951E-01   -.304E-04 0.787E-02 -.222E-03
   0.258E-01 0.690E+02 0.163E+01   -.444E-01 -.688E+02 -.151E+01   0.179E-02 -.187E+00 -.111E+00   -.612E-04 -.658E-02 0.729E-04
   0.165E-01 0.278E+02 -.975E+00   -.147E-01 -.278E+02 0.959E+00   -.398E-02 -.641E-01 0.713E-01   0.169E-04 -.206E-02 -.196E-03
   0.588E-02 -.159E+02 -.177E+01   -.515E-02 0.159E+02 0.180E+01   -.262E-02 0.524E-01 -.676E-01   -.181E-04 0.313E-02 -.197E-04
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   0.565E+02 -.120E+02 -.501E+02   -.614E+02 0.119E+02 0.527E+02   0.483E+01 0.247E+00 -.256E+01   0.250E-02 -.244E-02 -.371E-02
   -.420E+02 -.136E+02 -.637E+02   0.459E+02 0.142E+02 0.676E+02   -.381E+01 -.553E+00 -.381E+01   -.121E-02 -.255E-02 -.402E-02
   -.386E+02 -.202E+02 -.603E+02   0.423E+02 0.187E+02 0.641E+02   -.369E+01 0.139E+01 -.370E+01   -.106E-02 0.398E-02 -.406E-02
   0.580E+02 -.311E+02 -.492E+02   -.629E+02 0.318E+02 0.519E+02   0.473E+01 -.790E+00 -.264E+01   0.300E-02 0.299E-02 -.378E-02
   0.127E+02 0.200E+01 0.152E+02   -.134E+02 -.643E+01 -.186E+02   0.744E+00 0.438E+01 0.338E+01   0.850E-03 0.623E-02 -.865E-03
   -.417E+01 -.379E+02 -.153E+02   0.510E+01 0.422E+02 0.185E+02   -.879E+00 -.441E+01 -.322E+01   0.295E-04 -.473E-02 -.586E-04
   -.278E+02 -.121E+02 0.707E+02   0.305E+02 0.129E+02 -.754E+02   -.272E+01 -.811E+00 0.463E+01   -.343E-03 -.273E-02 0.281E-02
   0.638E+02 -.107E+02 0.320E+02   -.692E+02 0.108E+02 -.332E+02   0.530E+01 0.178E-01 0.123E+01   0.197E-02 -.265E-02 0.159E-02
   0.656E+02 -.280E+02 0.339E+02   -.709E+02 0.287E+02 -.350E+02   0.524E+01 -.798E+00 0.121E+01   0.238E-02 0.272E-02 0.186E-02
   -.244E+02 -.199E+02 0.730E+02   0.270E+02 0.190E+02 -.777E+02   -.260E+01 0.871E+00 0.468E+01   -.170E-03 0.326E-02 0.320E-02
   0.449E+01 0.483E+01 -.944E+01   -.416E+01 -.947E+01 0.123E+02   -.271E+00 0.469E+01 -.292E+01   0.474E-03 0.553E-02 0.185E-03
   -.382E+02 -.264E+02 0.261E+01   0.400E+02 0.289E+02 -.266E+01   -.182E+01 -.244E+01 0.507E-01   -.238E-02 -.268E-02 -.517E-03
   -.346E+02 -.106E+02 0.504E+01   0.361E+02 0.799E+01 -.528E+01   -.153E+01 0.262E+01 0.229E+00   -.221E-02 0.387E-02 -.306E-03
   -.254E+02 -.963E+02 -.192E+02   0.279E+02 0.964E+02 0.102E+02   -.245E+01 -.955E-01 0.890E+01   -.508E-02 0.147E-02 -.133E-01
   -.344E+02 -.838E+02 0.273E+02   0.398E+02 0.832E+02 -.198E+02   -.542E+01 0.604E+00 -.758E+01   -.166E-02 0.196E-03 0.110E-01
   0.125E+02 -.110E+03 -.128E+03   -.129E+02 0.113E+03 0.130E+03   0.459E+00 -.267E+01 -.222E+01   0.381E-02 -.215E-01 -.174E-01
   0.314E+02 -.445E+02 -.117E+03   -.322E+02 0.418E+02 0.119E+03   0.843E+00 0.276E+01 -.202E+01   0.677E-02 0.250E-01 -.165E-01
   0.314E+02 -.102E+03 0.111E+03   -.324E+02 0.105E+03 -.112E+03   0.972E+00 -.276E+01 0.191E+01   0.463E-02 -.197E-01 0.936E-02
   0.490E+02 -.364E+02 0.122E+03   -.503E+02 0.338E+02 -.124E+03   0.133E+01 0.250E+01 0.208E+01   0.698E-02 0.206E-01 0.111E-01
 -----------------------------------------------------------------------------------------------
   0.445E+03 0.491E+00 -.166E+01   -.284E-13 -.895E-12 0.213E-12   -.445E+03 -.413E+00 0.172E+01   0.142E-01 0.366E-01 -.214E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001082     -0.009844      0.049823
      0.00000     12.39458      3.05075        -0.001523      0.021015     -0.049734
      1.93346     10.46111      5.78509        -0.002106     -0.017405     -0.045249
      1.93346     12.39458      1.68358        -0.001259      0.019466      0.042875
      0.02094     18.27954      4.41273        -0.010552     -0.023538     -0.050866
      0.01866      4.57387      3.04953         0.008711      0.004153      0.060830
      1.95689     18.26780      5.79180         0.003497     -0.084400      0.013330
      1.95570      4.58208      1.67319         0.002427      0.095808     -0.002912
     -0.01250      6.56388      4.40230         0.002999      0.018005     -0.009537
     -0.00654     16.28715      3.06756         0.000568     -0.028013      0.003822
      1.92309      6.57143      5.80249         0.006359     -0.003262     -0.000210
      1.92393     16.28152      1.66242         0.016044     -0.006277      0.004003
      0.00000     14.32804      4.41792        -0.010009      0.080998     -0.003857
      0.00000      8.52765      3.05075        -0.017790     -0.098106      0.011379
      1.93346     14.32804      5.78509        -0.008129      0.025295     -0.023952
      1.93346      8.52765      1.68358        -0.006874     -0.054284      0.005313
      0.00000     10.46111      9.88659        -0.002877     -0.020644      0.045341
      0.00000     12.39458      8.51942        -0.001014      0.021220     -0.044177
      1.93346     10.46111     11.25376        -0.002049     -0.018903     -0.039823
      1.93346     12.39458      7.15225        -0.001521      0.017947      0.040446
      0.01945     18.28632      9.87181        -0.014902     -0.049216     -0.051680
      0.01410      4.56996      8.53096        -0.003748      0.078910      0.015208
      1.95270     18.27918     11.25973        -0.009834     -0.043264      0.035992
      1.94648      4.57645      7.14417        -0.001245      0.085517     -0.006147
     -0.00857      6.56870      9.86924         0.001967      0.009968     -0.004262
     -0.00616     16.28598      8.53481        -0.000807     -0.010606      0.007607
      1.92489      6.56994     11.27303         0.005003      0.010635     -0.003366
      1.92993     16.27779      7.13590        -0.000625      0.008166      0.014366
      0.00000     14.32804      9.88659        -0.012508      0.071265     -0.001285
      0.00000      8.52765      8.51942        -0.010664     -0.068207      0.008545
      1.93346     14.32804     11.25376        -0.009221      0.047809     -0.014434
      1.93346      8.52765      7.15225        -0.017334     -0.048356      0.006127
      0.00000     10.46111     15.35526        -0.002706     -0.021990      0.054206
      0.00000     12.39458     13.98809        -0.002373      0.023471     -0.045781
      1.93346     10.46111      0.31642        -0.003466     -0.007634     -0.048405
      1.93346     12.39458     12.62092        -0.002633      0.016211      0.050774
      0.01346     18.27817     15.34091         0.000232     -0.028997     -0.071769
      0.01343      4.56653     13.99804         0.008559      0.047760      0.056892
      1.94682     18.27490      0.32012         0.002661     -0.036889      0.055830
      1.94855      4.57200     12.61122        -0.003600      0.060463     -0.048143
     -0.00816      6.56667     15.33757        -0.001231      0.008510     -0.004157
     -0.00745     16.28258     14.00259         0.003219     -0.001774     -0.004484
      1.92890      6.57342      0.33065        -0.002210     -0.009857     -0.004619
      1.92783     16.28361     12.60081         0.000289     -0.005324      0.005925
      0.00000     14.32804     15.35526        -0.011882      0.044484      0.003811
      0.00000      8.52765     13.98809        -0.013240     -0.074526      0.004264
      1.93346     14.32804      0.31642        -0.019681      0.044695     -0.038466
      1.93346      8.52765     12.62092        -0.013533     -0.064586      0.019691
      3.86693     10.46111      4.41792        -0.003813     -0.005348      0.034672
      3.86693     12.39458      3.05075        -0.002443      0.015381     -0.033660
      5.80039     10.46111      5.78509        -0.004347     -0.021543     -0.052930
      5.80039     12.39458      1.68358        -0.003377      0.022318      0.046774
      3.88380     18.26485      4.39149        -0.010537     -0.028677     -0.043431
      3.88306      4.58168      3.07035        -0.006817      0.072618      0.017671
      5.81357     18.28214      5.78797        -0.003270     -0.045817      0.066506
      5.81242      4.56763      1.67343        -0.012104      0.048434     -0.064654
      3.85912      6.57734      4.40406         0.003633     -0.016740      0.009428
      3.86016     16.27107      3.05839         0.014279      0.028816      0.003187
      5.79106      6.56217      5.80997        -0.001953      0.017741     -0.008374
      5.79634     16.28570      1.66195        -0.004731     -0.019946     -0.002327
      3.86693     14.32804      4.41792        -0.007775      0.022493      0.005006
      3.86693      8.52765      3.05075        -0.005177     -0.028687     -0.004971
      5.80039     14.32804      5.78509        -0.003981      0.049445     -0.021899
      5.80039      8.52765      1.68358        -0.007545     -0.060651      0.006913
      3.86693     10.46111      9.88659        -0.004058     -0.018669      0.038861
      3.86693     12.39458      8.51942        -0.003389      0.017277     -0.036695
      5.80039     10.46111     11.25376        -0.002221     -0.021960     -0.043192
      5.80039     12.39458      7.15225        -0.003256      0.020666      0.047266
      3.88498     18.27702      9.86648        -0.004384     -0.054550     -0.040357
      3.88046      4.57370      8.53571         0.000684      0.043336      0.031903
      5.81737     18.28811     11.25976        -0.007851     -0.046761      0.054926
      5.81285      4.55608      7.14272         0.016013      0.067568     -0.056490
      3.85819      6.57308      9.87010         0.013609     -0.007288     -0.001731
      3.86429     16.27789      8.53608         0.006215      0.000678     -0.008908
      5.79199      6.56822     11.27266         0.008066      0.021905      0.001656
      5.79551     16.28592      7.12884         0.003543     -0.008951      0.011738
      3.86693     14.32804      9.88659        -0.000070      0.021940      0.016233
      3.86693      8.52765      8.51942        -0.008540     -0.052212      0.000374
      5.80039     14.32804     11.25376        -0.008042      0.051618     -0.015362
      5.80039      8.52765      7.15225        -0.003944     -0.080271      0.005531
      3.86693     10.46111     15.35526        -0.002958     -0.019646      0.050517
      3.86693     12.39458     13.98809        -0.002833      0.020175     -0.041053
      5.80039     10.46111      0.31642        -0.002892     -0.011572     -0.053606
      5.80039     12.39458     12.62092        -0.001222      0.019523      0.054727
      3.88327     18.27436     15.34067        -0.005393     -0.034084     -0.063356
      3.88237      4.57351     13.99865         0.004887      0.048713      0.055254
      5.81651     18.28592      0.32666        -0.000164     -0.031048      0.068773
      5.81529      4.56701     12.60675         0.003187      0.055606     -0.044943
      3.86272      6.57194     15.33532         0.003404     -0.004035      0.011155
      3.86297     16.27936     14.00286        -0.001415      0.008086     -0.008199
      5.79301      6.56696      0.33858         0.007182      0.014230     -0.022618
      5.79460     16.28787     12.59574         0.002387     -0.023798      0.018468
      3.86693     14.32804     15.35526        -0.002299      0.035754      0.015078
      3.86693      8.52765     13.98809         0.000179     -0.040891     -0.014038
      5.80039     14.32804      0.31642         0.002970      0.064021     -0.028080
      5.80039      8.52765     12.62092        -0.008796     -0.071082      0.014206
      7.38065     24.94387      8.61672        -0.185789     -0.011517      0.223968
      0.12076      3.24829      4.10622        -0.047621      0.029696     -0.007328
      2.03929      3.27764      0.59821        -0.097928     -0.045875     -0.097359
      0.10281      3.27467      9.61868        -0.039523     -0.012734      0.022653
      2.01915      3.28392      6.05277        -0.025516     -0.013677     -0.041916
      0.09016      3.26936     15.08588         0.023346      0.019733     -0.019894
      2.02484      3.28210     11.51549         0.003390      0.012104      0.030918
      3.95553      3.29550      4.16819        -0.037822     -0.023481      0.030720
      5.87921      3.27307      0.58420        -0.005489      0.021066      0.003332
      3.95434      3.28523      9.63290         0.008656      0.006988     -0.031948
      5.88349      3.26456      6.05254        -0.010290      0.039479     -0.021478
      3.95722      3.28691     15.09963        -0.018694      0.009575     -0.036077
      5.88849      3.27611     11.51233         0.015132      0.024994      0.028146
      0.11102     19.58900      3.33878        -0.019305     -0.019427      0.021712
      2.04597     19.56327      6.87840        -0.003011      0.023459     -0.011217
      0.10816     19.58570      8.78592        -0.005225     -0.017780      0.035123
      2.03193     19.57295     12.35112        -0.004069     -0.016748     -0.023862
      0.09482     19.57100     14.24760         0.003320     -0.029002      0.037769
      2.01975     19.57037      1.41110        -0.001446     -0.028000     -0.034670
      3.95418     19.55171      3.29152        -0.002555     -0.008694      0.042085
      5.87658     19.57545      6.87781         0.023908     -0.016289     -0.013083
      3.96509     19.55382      8.75611        -0.031099      0.002246      0.035801
      5.89127     19.57679     12.35806        -0.003402     -0.028098     -0.047042
      3.95956     19.55941     14.23816         0.003854     -0.016732      0.052419
      5.89190     19.57916      1.41842         0.002551     -0.056264     -0.041375
      7.08368      3.11688      4.72655         0.008662      0.090846      0.027134
      1.27522      3.18606     -0.04847         0.069702      0.040589      0.064058
      7.07804      3.18958     10.27261         0.020813      0.038556     -0.050479
      1.26505      3.20890      5.39210         0.055748      0.017619      0.062277
      7.06113      3.18639     15.73192         0.018681      0.035039     -0.009618
      1.27221      3.21356     10.85140         0.010500      0.013368      0.051291
      3.20202      3.22458      4.83416         0.038789      0.020252     -0.105726
      5.12533      3.20824     -0.08080         0.046419      0.028330      0.077991
      3.20157      3.21477     10.29728         0.004470      0.019480     -0.059673
      5.13167      3.21918      5.38353         0.052828     -0.007384      0.082345
      3.20364      3.21835     15.76294         0.018829      0.018719     -0.069786
      5.13290      3.21127     10.85051         0.018947      0.016653      0.049073
      7.08010     19.69041      2.70054        -0.001560     -0.056829     -0.004815
      1.29093     19.64889      7.53368        -0.023419     -0.010432     -0.019673
      7.08062     19.67928      8.14189        -0.008522     -0.049524     -0.000931
      1.27484     19.64949     13.00775         0.010049     -0.026444     -0.038315
      7.07112     19.64337     13.59109         0.011642     -0.010574      0.031275
      1.26402     19.64379      2.06899         0.029819     -0.015521     -0.030724
      3.19907     19.62264      2.62917         0.011142     -0.016328      0.071283
      5.12512     19.62061      7.54873         0.057150      0.004492     -0.061567
      3.21490     19.61844      8.08469         0.011484     -0.010109      0.102212
      5.13751     19.63738     13.02295         0.013756     -0.012122     -0.058286
      3.20639     19.62606     13.57397         0.001482     -0.007600      0.056318
      5.13449     19.63474      2.07882         0.023327     -0.001379     -0.045028
      6.49272     27.03715     10.40581         0.064422     -0.002721     -0.016631
      5.51675     26.07152     11.53827        -0.098136      0.120542      0.024606
      7.26712     26.23637     11.80209         0.052763      0.014783      0.062735
      7.07121     23.44155     11.69823         0.054805     -0.032597      0.058969
      5.36528     23.88604     11.47173        -0.109966     -0.115860      0.013285
      6.17877     22.86789     10.26144         0.063090     -0.041193     -0.041081
      6.23388     27.16929      7.18277         0.050488     -0.082711     -0.050669
      6.60255     26.45980      5.58557         0.054281     -0.008660     -0.081258
      4.97321     26.29038      6.27828        -0.031092      0.102714      0.029009
      4.82529     24.07562      6.20929        -0.046905     -0.102562      0.022684
      6.42004     23.73545      5.49935         0.050967      0.002352     -0.073181
      5.95433     22.98148      7.04936         0.063478      0.057898     -0.036280
      0.51770     26.15549      8.59304        -0.012942      0.038765     -0.007282
      0.37451     23.64455      8.50349        -0.031366     -0.036015     -0.009132
      6.67865     24.93069     10.21393         0.030521      0.017010     -0.164338
      6.41570     25.05203      7.18144        -0.073328      0.021334     -0.107550
      6.49000     26.12743     11.02283         0.035697     -0.084290     -0.175008
      6.31682     23.72059     10.93919         0.046761      0.114449     -0.136563
      6.04978     26.30085      6.52919         0.010782      0.087129      0.242816
      5.88990     23.90647      6.45419         0.002625     -0.095060      0.211803
 -----------------------------------------------------------------------------------
    total drift:                                0.077371      0.114198      0.042300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.5619981472 eV

  energy  without entropy=     -902.6503782359  energy(sigma->0) =     -902.59145818
 
 d Force = 0.1555832E-02[-0.133E-04, 0.312E-02]  d Energy = 0.1588834E-02-0.330E-04
 d Force =-0.2175839E+02[-0.218E+02,-0.218E+02]  d Ewald  =-0.2175838E+02-0.187E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.8330998E-02  (-0.2969752E+00)
 number of electron     595.9999831 magnetization 
 augmentation part       -4.7082688 magnetization 

  free energy =  -0.902570330572E+03  energy without entropy=  -0.902661785903E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.8145783E-02  (-0.9347931E-02)
 number of electron     595.9999831 magnetization 
 augmentation part       -4.7123929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  0.8009

  free energy =  -0.902578476355E+03  energy without entropy=  -0.902665030606E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.2414781E-03  (-0.2925369E-03)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7150997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8366
  0.8366  0.8366

  free energy =  -0.902578234877E+03  energy without entropy=  -0.902671762494E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.1343316E-04  (-0.1473429E-03)
 number of electron     595.9999831 magnetization 
 augmentation part       -4.7177370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0280
  1.5791  1.1728  0.3320

  free energy =  -0.902578221444E+03  energy without entropy=  -0.902662053496E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   5)  ---------------------------------------



 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.3083177E-03  (-0.9106457E-04)
 number of electron     595.9999831 magnetization 
 augmentation part       -4.7116611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0474
  2.0957  0.9344  0.8313  0.3282

  free energy =  -0.902577913126E+03  energy without entropy=  -0.902668650777E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3568980E-04  (-0.4381467E-04)
 number of electron     595.9999831 magnetization 
 augmentation part       -4.7098071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1129
  2.3160  1.0102  1.0102  0.9052  0.3231

  free energy =  -0.902577948816E+03  energy without entropy=  -0.902667553977E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1863057E-04  (-0.1910993E-04)
 number of electron     595.9999831 magnetization 
 augmentation part       -4.7125398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0876
  2.3809  1.0375  1.0375  0.3235  0.8729  0.8729

  free energy =  -0.902577930185E+03  energy without entropy=  -0.902667742172E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1808861E-05  (-0.3788597E-05)
 number of electron     595.9999831 magnetization 
 augmentation part       -4.7125398 magnetization 

  free energy =  -0.902577931994E+03  energy without entropy=  -0.902667730796E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6384       2 -87.6379       3 -87.6334       4 -87.6354       5 -88.0329
       6 -88.0394       7 -88.0277       8 -88.0245       9 -87.6365      10 -87.6329
      11 -87.6244      12 -87.6258      13 -87.6508      14 -87.6550      15 -87.6450
      16 -87.6498      17 -87.6343      18 -87.6358      19 -87.6341      20 -87.6335
      21 -88.0412      22 -88.0288      23 -88.0353      24 -88.0261      25 -87.6275
      26 -87.6320      27 -87.6269      28 -87.6228      29 -87.6482      30 -87.6450
      31 -87.6459      32 -87.6445      33 -87.6347      34 -87.6328      35 -87.6349
      36 -87.6346      37 -88.0258      38 -88.0337      39 -88.0305      40 -88.0310
      41 -87.6292      42 -87.6256      43 -87.6237      44 -87.6282      45 -87.6437
      46 -87.6459      47 -87.6449      48 -87.6457      49 -87.6316      50 -87.6315
      51 -87.6371      52 -87.6366      53 -88.0222      54 -88.0277      55 -88.0216
      56 -88.0306      57 -87.6194      58 -87.6171      59 -87.6250      60 -87.6240
      61 -87.6433      62 -87.6442      63 -87.6460      64 -87.6479      65 -87.6329
      66 -87.6327      67 -87.6343      68 -87.6370      69 -88.0352      70 -88.0249
      71 -88.0394      72 -88.0182      73 -87.6240      74 -87.6227      75 -87.6249
      76 -87.6264      77 -87.6416      78 -87.6449      79 -87.6434      80 -87.6460
      81 -87.6338      82 -87.6336      83 -87.6362      84 -87.6351      85 -88.0285
      86 -88.0353      87 -88.0242      88 -88.0314      89 -87.6242      90 -87.6244
      91 -87.6282      92 -87.6285      93 -87.6457      94 -87.6428      95 -87.6440
      96 -87.6433      97 -86.2686      98 -74.8665      99 -74.8405     100 -74.8266
     101 -74.8270     102 -74.8031     103 -74.8052     104 -74.8108     105 -74.7828
     106 -74.7992     107 -74.7360     108 -74.8145     109 -74.7905     110 -74.8366
     111 -74.8416     112 -74.8318     113 -74.8152     114 -74.8040     115 -74.8203
     116 -74.7991     117 -74.7598     118 -74.8088     119 -74.7997     120 -74.8045
     121 -74.7592     122 -38.3053     123 -38.2084     124 -38.1725     125 -38.1825
     126 -38.1841     127 -38.1305     128 -38.1307     129 -38.0960     130 -38.1315
     131 -38.0736     132 -38.1675     133 -38.1076     134 -38.2274     135 -38.1887
     136 -38.2145     137 -38.1431     138 -38.1486     139 -38.1675     140 -38.1213
     141 -38.0661     142 -38.1102     143 -38.1069     144 -38.1378     145 -38.0869
     146 -34.9963     147 -34.8116     148 -34.6586     149 -34.6525     150 -34.8119
     151 -34.9998     152 -35.0212     153 -34.6619     154 -34.7976     155 -34.7883
     156 -34.6544     157 -35.0167     158 -33.4571     159 -33.4501     160 -65.9825
     161 -66.0019     162 -52.1129     163 -52.1117     164 -52.1117     165 -52.1061
 
 
 
 E-fermi :   2.2801     XC(G=0):  -6.8190     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5033      2.00000
      2     -19.4984      2.00000
      3     -19.4778      2.00000
      4     -19.4730      2.00000
      5     -19.4672      2.00000
      6     -19.4630      2.00000
      7     -19.0257      2.00000
      8     -19.0046      2.00000
      9     -19.0030      2.00000
     10     -18.9985      2.00000
     11     -18.9943      2.00000
     12     -18.9907      2.00000
     13     -18.9893      2.00000
     14     -18.9846      2.00000
     15     -18.9830      2.00000
     16     -18.9759      2.00000
     17     -18.9671      2.00000
     18     -18.9555      2.00000
     19     -18.5600      2.00000
     20     -18.5497      2.00000
     21     -18.5475      2.00000
     22     -18.5431      2.00000
     23     -18.5115      2.00000
     24     -18.5055      2.00000
     25     -15.4068      2.00000
     26     -15.1862      2.00000
     27     -10.4715      2.00000
     28     -10.4195      2.00000
     29     -10.2116      2.00000
     30      -9.8624      2.00000
     31      -9.7428      2.00000
     32      -9.7416      2.00000
     33      -9.4205      2.00000
     34      -9.4152      2.00000
     35      -9.4117      2.00000
     36      -9.0187      2.00000
     37      -9.0130      2.00000
     38      -8.9215      2.00000
     39      -8.8137      2.00000
     40      -8.6126      2.00000
     41      -8.6066      2.00000
     42      -8.3726      2.00000
     43      -8.3724      2.00000
     44      -8.3425      2.00000
     45      -8.2564      2.00000
     46      -8.2541      2.00000
     47      -8.2338      2.00000
     48      -8.2322      2.00000
     49      -8.1587      2.00000
     50      -8.1034      2.00000
     51      -8.1004      2.00000
     52      -8.0977      2.00000
     53      -8.0958      2.00000
     54      -8.0873      2.00000
     55      -8.0863      2.00000
     56      -8.0197      2.00000
     57      -8.0152      2.00000
     58      -8.0111      2.00000
     59      -8.0076      2.00000
     60      -8.0065      2.00000
     61      -8.0036      2.00000
     62      -7.9996      2.00000
     63      -7.9953      2.00000
     64      -7.8157      2.00000
     65      -7.8138      2.00000
     66      -7.8088      2.00000
     67      -7.8054      2.00000
     68      -7.7892      2.00000
     69      -7.7747      2.00000
     70      -7.6693      2.00000
     71      -7.4239      2.00000
     72      -7.4171      2.00000
     73      -7.3716      2.00000
     74      -7.3703      2.00000
     75      -7.3693      2.00000
     76      -7.3690      2.00000
     77      -7.2044      2.00000
     78      -7.1953      2.00000
     79      -7.1939      2.00000
     80      -7.1844      2.00000
     81      -7.0009      2.00000
     82      -6.9962      2.00000
     83      -6.9618      2.00000
     84      -6.8570      2.00000
     85      -6.8550      2.00000
     86      -6.7471      2.00000
     87      -6.7462      2.00000
     88      -6.7440      2.00000
     89      -6.7431      2.00000
     90      -6.4342      2.00000
     91      -6.1758      2.00000
     92      -6.1712      2.00000
     93      -6.1579      2.00000
     94      -6.1553      2.00000
     95      -6.1017      2.00000
     96      -6.1009      2.00000
     97      -6.0972      2.00000
     98      -6.0301      2.00000
     99      -6.0294      2.00000
    100      -6.0268      2.00000
    101      -6.0263      2.00000
    102      -6.0252      2.00000
    103      -5.6384      2.00000
    104      -5.4747      2.00000
    105      -5.4644      2.00000
    106      -5.4200      2.00000
    107      -5.4114      2.00000
    108      -5.3692      2.00000
    109      -5.3685      2.00000
    110      -5.3666      2.00000
    111      -5.3659      2.00000
    112      -5.1038      2.00000
    113      -5.1036      2.00000
    114      -5.1029      2.00000
    115      -5.1028      2.00000
    116      -5.0546      2.00000
    117      -4.9907      2.00000
    118      -4.9901      2.00000
    119      -4.8612      2.00000
    120      -4.8521      2.00000
    121      -4.8514      2.00000
    122      -4.8494      2.00000
    123      -4.6998      2.00000
    124      -4.6687      2.00000
    125      -4.6616      2.00000
    126      -4.6600      2.00000
    127      -4.6575      2.00000
    128      -4.6415      2.00000
    129      -4.6354      2.00000
    130      -4.6343      2.00000
    131      -4.6304      2.00000
    132      -4.5063      2.00000
    133      -4.3807      2.00000
    134      -4.3753      2.00000
    135      -4.3166      2.00000
    136      -4.3157      2.00000
    137      -4.2045      2.00000
    138      -4.1483      2.00000
    139      -4.1461      2.00000
    140      -4.0684      2.00000
    141      -4.0670      2.00000
    142      -4.0495      2.00000
    143      -4.0012      2.00000
    144      -3.9228      2.00000
    145      -3.8592      2.00000
    146      -3.7137      2.00000
    147      -3.7111      2.00000
    148      -3.5780      2.00000
    149      -3.5768      2.00000
    150      -3.4094      2.00000
    151      -3.4068      2.00000
    152      -3.3872      2.00000
    153      -3.3804      2.00000
    154      -3.3798      2.00000
    155      -3.3737      2.00000
    156      -3.3717      2.00000
    157      -3.3513      2.00000
    158      -3.3406      2.00000
    159      -3.3395      2.00000
    160      -3.3332      2.00000
    161      -3.3319      2.00000
    162      -3.3253      2.00000
    163      -3.2107      2.00000
    164      -3.0891      2.00000
    165      -3.0836      2.00000
    166      -2.9097      2.00000
    167      -2.9038      2.00000
    168      -2.8264      2.00000
    169      -2.8223      2.00000
    170      -2.8166      2.00000
    171      -2.8107      2.00000
    172      -2.6545      2.00000
    173      -2.6489      2.00000
    174      -2.6447      2.00000
    175      -2.6415      2.00000
    176      -2.6055      2.00000
    177      -2.5347      2.00000
    178      -2.5108      2.00000
    179      -2.4943      2.00000
    180      -2.4886      2.00000
    181      -2.4305      2.00000
    182      -2.4237      2.00000
    183      -2.4228      2.00000
    184      -2.4133      2.00000
    185      -2.4124      2.00000
    186      -2.4051      2.00000
    187      -2.4031      2.00000
    188      -2.4010      2.00000
    189      -2.3958      2.00000
    190      -2.3946      2.00000
    191      -2.3836      2.00000
    192      -2.3065      2.00000
    193      -2.3045      2.00000
    194      -2.2989      2.00000
    195      -2.2950      2.00000
    196      -2.2903      2.00000
    197      -2.0987      2.00000
    198      -2.0957      2.00000
    199      -2.0660      2.00000
    200      -2.0650      2.00000
    201      -2.0341      2.00000
    202      -1.9801      2.00000
    203      -1.9644      2.00000
    204      -1.9631      2.00000
    205      -1.9613      2.00000
    206      -1.9603      2.00000
    207      -1.8760      2.00000
    208      -1.8506      2.00000
    209      -1.8485      2.00000
    210      -1.8462      2.00000
    211      -1.8444      2.00000
    212      -1.7363      2.00000
    213      -1.7332      2.00000
    214      -1.6553      2.00000
    215      -1.6484      2.00000
    216      -1.6211      2.00000
    217      -1.5870      2.00000
    218      -1.5611      2.00000
    219      -1.4262      2.00000
    220      -1.4241      2.00000
    221      -1.3737      2.00000
    222      -1.2738      2.00000
    223      -1.2706      2.00000
    224      -1.2675      2.00000
    225      -1.2369      2.00000
    226      -1.2365      2.00000
    227      -1.1968      2.00000
    228      -1.0890      2.00000
    229      -1.0881      2.00000
    230      -1.0850      2.00000
    231      -1.0840      2.00000
    232      -1.0660      2.00000
    233      -1.0637      2.00000
    234      -1.0290      2.00000
    235      -1.0289      2.00000
    236      -1.0268      2.00000
    237      -1.0250      2.00000
    238      -0.9023      2.00000
    239      -0.8992      2.00000
    240      -0.8961      2.00000
    241      -0.8699      2.00000
    242      -0.8660      2.00000
    243      -0.8575      2.00000
    244      -0.7799      2.00000
    245      -0.7789      2.00000
    246      -0.5978      2.00000
    247      -0.5922      2.00000
    248      -0.4796      2.00000
    249      -0.4792      2.00000
    250      -0.4612      2.00000
    251      -0.4602      2.00000
    252      -0.4335      2.00000
    253      -0.4325      2.00000
    254      -0.4312      2.00000
    255      -0.4294      2.00000
    256      -0.4050      2.00000
    257      -0.3359      2.00000
    258      -0.3314      2.00000
    259      -0.2660      2.00000
    260      -0.2635      2.00000
    261      -0.2310      2.00000
    262      -0.2268      2.00000
    263      -0.2257      2.00000
    264      -0.2221      2.00000
    265      -0.0745      2.00000
    266      -0.0711      2.00000
    267      -0.0208      2.00000
    268       0.0243      2.00000
    269       0.0268      2.00000
    270       0.0872      2.00000
    271       0.1153      2.00000
    272       0.1182      2.00000
    273       0.1192      2.00000
    274       0.1233      2.00000
    275       0.1742      2.00000
    276       0.1750      2.00000
    277       0.2854      2.00000
    278       0.2890      2.00000
    279       0.3664      2.00000
    280       0.3666      2.00000
    281       0.4480      2.00000
    282       0.4495      2.00000
    283       0.5118      2.00000
    284       0.5120      2.00000
    285       0.5175      2.00000
    286       0.5178      2.00000
    287       0.5742      2.00000
    288       0.6858      2.00000
    289       0.7889      2.00000
    290       0.7949      2.00000
    291       0.8016      2.00000
    292       0.8074      2.00000
    293       0.9007      2.00000
    294       1.0180      2.00000
    295       1.3191      2.00000
    296       1.4472      2.00000
    297       1.7312      2.00073
    298       2.1109      2.00186
    299       2.3394      0.52178
    300       2.4649     -0.03073
    301       2.4705     -0.03876
    302       2.5450     -0.06825
    303       2.5466     -0.06784
    304       2.5481     -0.06742
    305       2.5493     -0.06711
    306       2.6336     -0.03141
    307       2.8056     -0.00129
    308       2.9154     -0.00007
    309       2.9162     -0.00007
    310       3.0251     -0.00000
    311       3.1088     -0.00000
    312       3.1091     -0.00000
    313       3.2080     -0.00000
    314       3.2146     -0.00000
    315       3.2311     -0.00000
    316       3.2325     -0.00000
    317       3.2909     -0.00000
    318       3.2928     -0.00000
    319       3.2942     -0.00000
    320       3.2955     -0.00000
    321       3.2969     -0.00000
    322       3.3597     -0.00000
    323       3.3625     -0.00000
    324       3.3862     -0.00000
    325       3.3878     -0.00000
    326       3.4159     -0.00000
    327       3.4171     -0.00000
    328       3.4615     -0.00000
    329       3.4759     -0.00000
    330       3.4780     -0.00000
    331       3.4796     -0.00000
    332       3.4822     -0.00000
    333       3.4892     -0.00000
    334       3.5687     -0.00000
    335       3.5701     -0.00000
    336       3.5713     -0.00000
    337       3.5714     -0.00000
    338       3.6407     -0.00000
    339       3.6423     -0.00000
    340       3.6524     -0.00000
    341       3.6556     -0.00000
    342       3.9049     -0.00000
    343       3.9058     -0.00000
    344       4.0203     -0.00000
    345       4.0433     -0.00000
    346       4.0460     -0.00000
    347       4.0489     -0.00000
    348       4.0497     -0.00000
    349       4.1238     -0.00000
    350       4.1260     -0.00000
    351       4.1356     -0.00000
    352       4.1361     -0.00000
    353       4.1698     -0.00000
    354       4.1823     -0.00000
    355       4.3716     -0.00000
    356       4.3722     -0.00000
    357       4.3724     -0.00000
    358       4.3731     -0.00000
    359       4.3834     -0.00000
    360       4.4072     -0.00000
    361       4.4091     -0.00000
    362       4.4193     -0.00000
    363       4.4598     -0.00000
    364       4.4624     -0.00000
    365       4.5791     -0.00000
    366       4.6272     -0.00000
    367       4.7350     -0.00000
    368       4.7366     -0.00000
    369       4.7376     -0.00000
    370       4.7391     -0.00000
    371       4.7616     -0.00000
    372       4.8352     -0.00000
    373       4.8365     -0.00000
    374       4.8802     -0.00000
    375       4.9294     -0.00000
    376       4.9305     -0.00000
    377       4.9356     -0.00000
    378       4.9385     -0.00000
    379       4.9756     -0.00000
    380       4.9760     -0.00000
    381       5.0716     -0.00000
    382       5.0726     -0.00000
    383       5.0885     -0.00000
    384       5.0956     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3747      2.00000
      2     -19.3674      2.00000
      3     -19.3487      2.00000
      4     -19.3479      2.00000
      5     -19.3420      2.00000
      6     -19.3407      2.00000
      7     -19.3327      2.00000
      8     -19.3318      2.00000
      9     -19.3121      2.00000
     10     -19.3109      2.00000
     11     -19.3024      2.00000
     12     -19.2928      2.00000
     13     -18.7171      2.00000
     14     -18.7044      2.00000
     15     -18.6966      2.00000
     16     -18.6901      2.00000
     17     -18.6661      2.00000
     18     -18.6593      2.00000
     19     -18.6519      2.00000
     20     -18.6506      2.00000
     21     -18.6465      2.00000
     22     -18.6392      2.00000
     23     -18.6226      2.00000
     24     -18.6174      2.00000
     25     -15.4068      2.00000
     26     -15.1861      2.00000
     27     -10.4714      2.00000
     28     -10.4194      2.00000
     29      -9.6848      2.00000
     30      -9.6823      2.00000
     31      -9.3499      2.00000
     32      -9.3432      2.00000
     33      -9.2449      2.00000
     34      -9.2439      2.00000
     35      -9.2427      2.00000
     36      -9.2409      2.00000
     37      -8.9503      2.00000
     38      -8.9484      2.00000
     39      -8.9453      2.00000
     40      -8.9397      2.00000
     41      -8.9379      2.00000
     42      -8.9282      2.00000
     43      -8.8139      2.00000
     44      -8.6252      2.00000
     45      -8.6214      2.00000
     46      -8.6162      2.00000
     47      -8.6077      2.00000
     48      -8.4774      2.00000
     49      -8.4651      2.00000
     50      -8.2794      2.00000
     51      -8.2765      2.00000
     52      -8.2688      2.00000
     53      -8.2623      2.00000
     54      -8.1587      2.00000
     55      -7.9908      2.00000
     56      -7.9906      2.00000
     57      -7.9882      2.00000
     58      -7.9875      2.00000
     59      -7.9348      2.00000
     60      -7.9323      2.00000
     61      -7.9242      2.00000
     62      -7.9208      2.00000
     63      -7.9184      2.00000
     64      -7.9083      2.00000
     65      -7.6721      2.00000
     66      -7.6711      2.00000
     67      -7.6682      2.00000
     68      -7.6673      2.00000
     69      -7.6425      2.00000
     70      -7.6409      2.00000
     71      -7.6373      2.00000
     72      -7.6284      2.00000
     73      -7.2808      2.00000
     74      -7.2791      2.00000
     75      -7.2729      2.00000
     76      -7.2616      2.00000
     77      -7.2434      2.00000
     78      -7.2422      2.00000
     79      -7.2386      2.00000
     80      -7.2320      2.00000
     81      -7.2244      2.00000
     82      -7.2235      2.00000
     83      -7.2189      2.00000
     84      -7.2119      2.00000
     85      -7.2004      2.00000
     86      -7.1939      2.00000
     87      -6.5142      2.00000
     88      -6.5114      2.00000
     89      -6.5102      2.00000
     90      -6.5087      2.00000
     91      -6.0941      2.00000
     92      -6.0890      2.00000
     93      -6.0752      2.00000
     94      -6.0711      2.00000
     95      -6.0517      2.00000
     96      -6.0433      2.00000
     97      -6.0263      2.00000
     98      -6.0075      2.00000
     99      -6.0022      2.00000
    100      -5.9876      2.00000
    101      -5.9816      2.00000
    102      -5.9095      2.00000
    103      -5.9070      2.00000
    104      -5.4521      2.00000
    105      -5.4424      2.00000
    106      -5.3245      2.00000
    107      -5.3162      2.00000
    108      -5.3061      2.00000
    109      -5.2969      2.00000
    110      -4.9708      2.00000
    111      -4.9695      2.00000
    112      -4.9680      2.00000
    113      -4.9671      2.00000
    114      -4.8415      2.00000
    115      -4.8288      2.00000
    116      -4.7989      2.00000
    117      -4.7972      2.00000
    118      -4.7934      2.00000
    119      -4.7910      2.00000
    120      -4.6996      2.00000
    121      -4.5261      2.00000
    122      -4.5254      2.00000
    123      -4.5209      2.00000
    124      -4.5177      2.00000
    125      -4.3033      2.00000
    126      -4.3010      2.00000
    127      -4.3008      2.00000
    128      -4.2977      2.00000
    129      -4.2767      2.00000
    130      -4.2653      2.00000
    131      -4.2102      2.00000
    132      -4.2069      2.00000
    133      -4.2046      2.00000
    134      -4.2037      2.00000
    135      -4.2010      2.00000
    136      -4.0524      2.00000
    137      -3.9235      2.00000
    138      -3.9154      2.00000
    139      -3.9127      2.00000
    140      -3.9104      2.00000
    141      -3.9073      2.00000
    142      -3.8600      2.00000
    143      -3.6303      2.00000
    144      -3.6274      2.00000
    145      -3.5491      2.00000
    146      -3.5469      2.00000
    147      -3.5432      2.00000
    148      -3.5414      2.00000
    149      -3.2823      2.00000
    150      -3.2809      2.00000
    151      -3.2774      2.00000
    152      -3.2754      2.00000
    153      -3.2116      2.00000
    154      -3.1993      2.00000
    155      -3.1791      2.00000
    156      -3.1761      2.00000
    157      -3.1546      2.00000
    158      -3.0795      2.00000
    159      -3.0755      2.00000
    160      -3.0700      2.00000
    161      -3.0675      2.00000
    162      -2.9728      2.00000
    163      -2.9695      2.00000
    164      -2.9671      2.00000
    165      -2.9642      2.00000
    166      -2.9340      2.00000
    167      -2.9296      2.00000
    168      -2.9269      2.00000
    169      -2.9249      2.00000
    170      -2.8811      2.00000
    171      -2.8794      2.00000
    172      -2.8748      2.00000
    173      -2.8738      2.00000
    174      -2.8506      2.00000
    175      -2.8473      2.00000
    176      -2.7423      2.00000
    177      -2.7155      2.00000
    178      -2.7132      2.00000
    179      -2.6851      2.00000
    180      -2.5895      2.00000
    181      -2.5885      2.00000
    182      -2.4307      2.00000
    183      -2.4222      2.00000
    184      -2.4139      2.00000
    185      -2.3851      2.00000
    186      -2.3277      2.00000
    187      -2.3207      2.00000
    188      -2.3205      2.00000
    189      -2.3158      2.00000
    190      -2.3039      2.00000
    191      -2.3013      2.00000
    192      -2.3002      2.00000
    193      -2.2987      2.00000
    194      -2.1558      2.00000
    195      -2.1474      2.00000
    196      -2.1445      2.00000
    197      -2.1439      2.00000
    198      -2.1369      2.00000
    199      -2.1299      2.00000
    200      -2.1266      2.00000
    201      -2.1236      2.00000
    202      -2.1220      2.00000
    203      -2.1210      2.00000
    204      -2.1193      2.00000
    205      -2.1110      2.00000
    206      -2.0277      2.00000
    207      -2.0262      2.00000
    208      -1.9814      2.00000
    209      -1.9098      2.00000
    210      -1.9092      2.00000
    211      -1.8775      2.00000
    212      -1.8605      2.00000
    213      -1.8577      2.00000
    214      -1.8534      2.00000
    215      -1.8530      2.00000
    216      -1.7192      2.00000
    217      -1.7088      2.00000
    218      -1.7048      2.00000
    219      -1.7016      2.00000
    220      -1.6333      2.00000
    221      -1.6270      2.00000
    222      -1.6132      2.00000
    223      -1.6051      2.00000
    224      -1.6020      2.00000
    225      -1.6009      2.00000
    226      -1.6000      2.00000
    227      -1.5994      2.00000
    228      -1.5601      2.00000
    229      -1.5034      2.00000
    230      -1.4990      2.00000
    231      -1.4972      2.00000
    232      -1.4966      2.00000
    233      -1.3759      2.00000
    234      -1.2878      2.00000
    235      -1.2872      2.00000
    236      -1.1973      2.00000
    237      -1.1944      2.00000
    238      -1.1880      2.00000
    239      -1.1849      2.00000
    240      -1.1168      2.00000
    241      -1.1116      2.00000
    242      -1.0195      2.00000
    243      -1.0117      2.00000
    244      -1.0036      2.00000
    245      -0.9998      2.00000
    246      -0.9593      2.00000
    247      -0.9565      2.00000
    248      -0.9539      2.00000
    249      -0.9522      2.00000
    250      -0.9516      2.00000
    251      -0.9490      2.00000
    252      -0.8953      2.00000
    253      -0.6273      2.00000
    254      -0.6228      2.00000
    255      -0.5529      2.00000
    256      -0.5521      2.00000
    257      -0.5511      2.00000
    258      -0.5505      2.00000
    259      -0.5178      2.00000
    260      -0.5171      2.00000
    261      -0.5144      2.00000
    262      -0.5140      2.00000
    263      -0.4851      2.00000
    264      -0.4833      2.00000
    265      -0.4816      2.00000
    266      -0.4810      2.00000
    267      -0.3694      2.00000
    268      -0.3681      2.00000
    269      -0.2467      2.00000
    270      -0.2429      2.00000
    271      -0.2397      2.00000
    272      -0.2361      2.00000
    273      -0.1405      2.00000
    274      -0.1343      2.00000
    275      -0.0843      2.00000
    276      -0.0834      2.00000
    277      -0.0467      2.00000
    278      -0.0438      2.00000
    279       0.0208      2.00000
    280       0.0260      2.00000
    281       0.0276      2.00000
    282       0.0285      2.00000
    283       0.1184      2.00000
    284       0.1195      2.00000
    285       0.1215      2.00000
    286       0.1257      2.00000
    287       0.4326      2.00000
    288       0.4340      2.00000
    289       0.4354      2.00000
    290       0.4359      2.00000
    291       0.6157      2.00000
    292       0.6162      2.00000
    293       0.6168      2.00000
    294       0.6183      2.00000
    295       0.6524      2.00000
    296       0.6569      2.00000
    297       1.7270      2.00065
    298       2.1148      1.99315
    299       2.5186     -0.07058
    300       2.5230     -0.07088
    301       2.7889     -0.00190
    302       2.7901     -0.00185
    303       3.0159     -0.00000
    304       3.0200     -0.00000
    305       3.3175     -0.00000
    306       3.3254     -0.00000
    307       3.3421     -0.00000
    308       3.3435     -0.00000
    309       3.3450     -0.00000
    310       3.3460     -0.00000
    311       3.4376     -0.00000
    312       3.4388     -0.00000
    313       3.4397     -0.00000
    314       3.4405     -0.00000
    315       3.6426     -0.00000
    316       3.6459     -0.00000
    317       3.6630     -0.00000
    318       3.6656     -0.00000
    319       3.6684     -0.00000
    320       3.6692     -0.00000
    321       3.6848     -0.00000
    322       3.6903     -0.00000
    323       3.6970     -0.00000
    324       3.7005     -0.00000
    325       3.7703     -0.00000
    326       3.7739     -0.00000
    327       3.7793     -0.00000
    328       3.7808     -0.00000
    329       4.0778     -0.00000
    330       4.0786     -0.00000
    331       4.0825     -0.00000
    332       4.0835     -0.00000
    333       4.0959     -0.00000
    334       4.1028     -0.00000
    335       4.2306     -0.00000
    336       4.2327     -0.00000
    337       4.2374     -0.00000
    338       4.2385     -0.00000
    339       4.3906     -0.00000
    340       4.3920     -0.00000
    341       4.3966     -0.00000
    342       4.4005     -0.00000
    343       4.4952     -0.00000
    344       4.4985     -0.00000
    345       4.4998     -0.00000
    346       4.5000     -0.00000
    347       4.5090     -0.00000
    348       4.5139     -0.00000
    349       4.5397     -0.00000
    350       4.5412     -0.00000
    351       4.5433     -0.00000
    352       4.5457     -0.00000
    353       4.5632     -0.00000
    354       4.5760     -0.00000
    355       4.8246     -0.00000
    356       4.8275     -0.00000
    357       4.8310     -0.00000
    358       4.8328     -0.00000
    359       4.9545     -0.00000
    360       4.9565     -0.00000
    361       4.9999     -0.00000
    362       5.0013     -0.00000
    363       5.0027     -0.00000
    364       5.0033     -0.00000
    365       5.0139     -0.00000
    366       5.0173     -0.00000
    367       5.1213     -0.00000
    368       5.1226     -0.00000
    369       5.1313     -0.00000
    370       5.1324     -0.00000
    371       5.1546     -0.00000
    372       5.1650     -0.00000
    373       5.2976     -0.00000
    374       5.3026     -0.00000
    375       5.3871     -0.00000
    376       5.3906     -0.00000
    377       5.3914     -0.00000
    378       5.3946     -0.00000
    379       5.4269     -0.00000
    380       5.4290     -0.00000
    381       5.4316     -0.00000
    382       5.4322     -0.00000
    383       5.6291     -0.00000
    384       5.6756     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.414  36.861  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
 -0.000  -0.000   0.000   4.255  -0.000   0.000   7.933  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.933  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.003  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.001   0.000   0.000  -0.000  -0.000
  0.001   0.002   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.891   0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000   0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23094.45715-33189.01549 23483.72615    59.57407   -54.69041    98.95819
  Hartree 29962.13281-24004.77770 29232.43459    35.85353   -48.08809    69.09940
  E(xc)   -2172.65133 -2175.88325 -2169.45604     0.09024    -0.05027     0.09051
  Local  -60481.42659 49687.45660-60047.19553   -91.94868   101.05875  -165.51066
  n-local  2962.94830  2965.57690  2978.14881     0.72882     0.65233     0.75305
  augment  -398.15504  -384.95440  -397.71706    -0.15853     0.04365    -0.09840
  Kinetic  6763.73743  6809.10169  6601.23852    -4.21372     1.66843    -3.35052
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -6.6062662    -30.1446329    -56.4695615     -0.0742712      0.5943870     -0.0584452
  in kB       -2.9303176    -13.3711456    -25.0479988     -0.0329442      0.2636501     -0.0259243
  external PRESSURE =     -13.7831540 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.263E-01 0.277E+02 0.166E+01   -.213E-01 -.277E+02 -.165E+01   -.560E-02 -.595E-01 0.470E-01   -.462E-04 -.107E-03 0.207E-04
   0.119E-01 -.161E+02 0.169E+01   -.101E-01 0.161E+02 -.169E+01   -.264E-02 0.631E-01 -.519E-01   -.344E-04 0.230E-03 -.422E-04
   0.564E-01 0.275E+02 0.158E+01   -.511E-01 -.275E+02 -.156E+01   -.682E-02 -.608E-01 -.674E-01   0.225E-04 -.904E-04 0.498E-04
   0.534E-01 -.165E+02 0.848E+00   -.484E-01 0.164E+02 -.862E+00   -.571E-02 0.701E-01 0.554E-01   0.160E-04 0.158E-03 -.106E-03
   0.233E+01 -.146E+03 -.355E+02   -.235E+01 0.145E+03 0.370E+02   0.234E-01 0.136E+01 -.155E+01   -.336E-03 -.562E-03 -.837E-03
   0.406E+01 0.160E+03 0.563E+02   -.403E+01 -.158E+03 -.579E+02   -.179E-01 -.137E+01 0.169E+01   -.449E-03 0.338E-03 0.107E-02
   0.299E+01 -.140E+03 0.654E+02   -.303E+01 0.138E+03 -.668E+02   0.557E-01 0.135E+01 0.144E+01   -.202E-03 -.154E-03 0.736E-03
   0.258E+01 0.163E+03 -.470E+02   -.266E+01 -.161E+03 0.484E+02   0.874E-01 -.133E+01 -.148E+01   -.478E-03 -.861E-04 -.110E-02
   0.640E+00 0.107E+03 0.698E+01   -.614E+00 -.107E+03 -.727E+01   -.209E-01 0.349E+00 0.280E+00   -.278E-03 -.154E-02 0.132E-03
   0.353E+00 -.989E+02 0.314E+01   -.329E+00 0.992E+02 -.279E+01   -.218E-01 -.361E+00 -.345E+00   -.268E-03 0.134E-02 0.902E-04
   0.771E+00 0.104E+03 0.122E+01   -.735E+00 -.105E+03 -.821E+00   -.269E-01 0.328E+00 -.398E+00   -.163E-03 -.146E-02 0.476E-03
   0.657E+00 -.101E+03 0.558E+01   -.619E+00 0.101E+03 -.599E+01   -.213E-01 -.285E+00 0.413E+00   -.991E-04 0.130E-02 -.340E-03
   -.477E-01 -.587E+02 0.401E+01   0.298E-01 0.585E+02 -.385E+01   0.861E-02 0.256E+00 -.161E+00   -.130E-03 0.782E-03 0.202E-03
   -.492E-01 0.715E+02 0.125E+01   0.226E-01 -.713E+02 -.143E+01   0.990E-02 -.306E+00 0.199E+00   -.885E-04 -.606E-03 -.229E-03
   0.841E-01 -.568E+02 0.308E+01   -.952E-01 0.567E+02 -.316E+01   0.292E-02 0.148E+00 0.621E-01   -.541E-04 0.666E-03 0.224E-03
   0.975E-01 0.717E+02 0.130E+01   -.101E+00 -.716E+02 -.119E+01   -.292E-02 -.212E+00 -.115E+00   -.559E-04 -.455E-03 -.117E-03
   0.465E-02 0.274E+02 -.772E+00   -.481E-02 -.274E+02 0.758E+00   -.215E-02 -.537E-01 0.589E-01   -.285E-04 -.410E-04 0.907E-04
   0.107E-01 -.143E+02 0.180E+00   -.619E-02 0.143E+02 -.164E+00   -.499E-02 0.657E-01 -.580E-01   -.435E-04 0.405E-03 0.375E-04
   0.222E-01 0.275E+02 -.137E+01   -.199E-01 -.274E+02 0.138E+01   -.381E-02 -.647E-01 -.536E-01   -.323E-05 -.494E-04 0.100E-03
   0.437E-01 -.145E+02 0.110E+01   -.401E-01 0.144E+02 -.112E+01   -.439E-02 0.622E-01 0.613E-01   -.882E-06 0.390E-03 0.957E-04
   0.122E+01 -.131E+03 -.576E+02   -.120E+01 0.129E+03 0.590E+02   -.282E-01 0.139E+01 -.152E+01   -.315E-03 -.929E-03 -.231E-03
   0.292E+01 0.147E+03 0.529E+02   -.291E+01 -.146E+03 -.544E+02   -.161E-01 -.134E+01 0.150E+01   -.192E-03 -.404E-03 0.588E-03
   0.172E+01 -.139E+03 0.402E+02   -.177E+01 0.137E+03 -.416E+02   0.433E-01 0.136E+01 0.143E+01   0.156E-03 -.142E-03 0.773E-03
   0.239E+01 0.150E+03 -.470E+02   -.246E+01 -.148E+03 0.484E+02   0.737E-01 -.137E+01 -.146E+01   0.731E-05 -.544E-03 -.837E-03
   0.314E+00 0.102E+03 0.102E+01   -.301E+00 -.103E+03 -.138E+01   -.107E-01 0.347E+00 0.346E+00   -.133E-03 -.138E-02 -.246E-03
   0.921E-01 -.879E+02 -.234E+01   -.602E-01 0.882E+02 0.269E+01   -.310E-01 -.317E+00 -.333E+00   -.246E-03 0.884E-03 0.156E-03
   0.407E+00 0.104E+03 -.652E+01   -.377E+00 -.104E+03 0.690E+01   -.230E-01 0.334E+00 -.380E+00   -.147E-03 -.127E-02 0.341E-03
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   0.411E+02 -.913E+02 0.359E+02   -.463E+02 0.920E+02 -.405E+02   0.523E+01 -.740E+00 0.471E+01   -.225E-03 -.136E-03 -.540E-03
   0.410E+02 -.785E+02 -.288E+02   -.460E+02 0.790E+02 0.335E+02   0.514E+01 -.568E+00 -.469E+01   -.102E-02 -.407E-03 0.137E-02
   0.411E+02 -.817E+02 0.330E+02   -.463E+02 0.824E+02 -.377E+02   0.515E+01 -.694E+00 0.473E+01   0.127E-03 -.292E-03 0.294E-03
   0.414E+02 -.867E+02 -.385E+02   -.465E+02 0.873E+02 0.431E+02   0.519E+01 -.676E+00 -.471E+01   -.110E-03 -.790E-04 0.203E-03
   0.414E+02 -.890E+02 0.261E+02   -.466E+02 0.897E+02 -.308E+02   0.524E+01 -.718E+00 0.475E+01   -.172E-04 0.140E-04 -.277E-04
   0.408E+02 -.915E+02 -.281E+02   -.460E+02 0.921E+02 0.328E+02   0.524E+01 -.654E+00 -.469E+01   -.263E-03 -.369E-03 0.169E-03
   0.227E+01 -.417E+02 0.101E+02   -.219E+01 0.463E+02 -.132E+02   -.728E-02 -.466E+01 0.304E+01   -.185E-03 0.931E-04 -.899E-04
   0.564E+02 -.122E+02 -.501E+02   -.613E+02 0.121E+02 0.526E+02   0.481E+01 0.189E+00 -.256E+01   -.424E-03 0.244E-03 -.240E-03
   -.419E+02 -.136E+02 -.637E+02   0.456E+02 0.141E+02 0.675E+02   -.377E+01 -.554E+00 -.378E+01   0.316E-03 0.320E-03 -.135E-03
   -.384E+02 -.202E+02 -.603E+02   0.421E+02 0.188E+02 0.639E+02   -.365E+01 0.138E+01 -.367E+01   0.324E-03 -.111E-03 0.678E-04
   0.580E+02 -.309E+02 -.491E+02   -.628E+02 0.315E+02 0.517E+02   0.472E+01 -.728E+00 -.264E+01   -.452E-03 0.114E-03 -.824E-04
   0.124E+02 0.211E+01 0.150E+02   -.131E+02 -.652E+01 -.184E+02   0.717E+00 0.439E+01 0.336E+01   -.136E-03 0.378E-03 -.477E-05
   -.454E+01 -.382E+02 -.153E+02   0.554E+01 0.427E+02 0.186E+02   -.922E+00 -.447E+01 -.325E+01   -.449E-03 -.856E-04 0.889E-03
   -.276E+02 -.119E+02 0.706E+02   0.303E+02 0.127E+02 -.751E+02   -.268E+01 -.776E+00 0.456E+01   0.754E-04 0.681E-03 0.830E-03
   0.639E+02 -.108E+02 0.321E+02   -.693E+02 0.109E+02 -.333E+02   0.532E+01 -.149E-01 0.125E+01   0.895E-04 0.612E-03 0.137E-02
   0.656E+02 -.279E+02 0.339E+02   -.710E+02 0.286E+02 -.351E+02   0.526E+01 -.767E+00 0.122E+01   0.798E-04 -.435E-03 0.118E-02
   -.243E+02 -.201E+02 0.728E+02   0.268E+02 0.193E+02 -.774E+02   -.257E+01 0.840E+00 0.462E+01   0.512E-04 -.632E-03 0.617E-03
   0.418E+01 0.513E+01 -.942E+01   -.379E+01 -.993E+01 0.124E+02   -.305E+00 0.475E+01 -.294E+01   -.292E-03 0.428E-03 0.723E-03
   -.383E+02 -.264E+02 0.269E+01   0.401E+02 0.288E+02 -.276E+01   -.182E+01 -.243E+01 0.615E-01   -.411E-03 0.423E-03 0.930E-03
   -.347E+02 -.107E+02 0.512E+01   0.361E+02 0.803E+01 -.536E+01   -.153E+01 0.261E+01 0.239E+00   -.459E-03 -.516E-04 0.850E-03
   -.249E+02 -.964E+02 -.198E+02   0.274E+02 0.965E+02 0.108E+02   -.247E+01 -.938E-01 0.889E+01   -.613E-03 0.620E-03 -.339E-02
   -.341E+02 -.839E+02 0.279E+02   0.397E+02 0.833E+02 -.204E+02   -.552E+01 0.603E+00 -.743E+01   -.350E-02 0.293E-03 0.573E-02
   0.126E+02 -.110E+03 -.129E+03   -.130E+02 0.113E+03 0.131E+03   0.472E+00 -.263E+01 -.218E+01   0.786E-05 0.933E-04 -.370E-02
   0.315E+02 -.441E+02 -.117E+03   -.323E+02 0.414E+02 0.119E+03   0.859E+00 0.271E+01 -.198E+01   0.220E-03 0.158E-02 -.338E-02
   0.314E+02 -.102E+03 0.111E+03   -.323E+02 0.105E+03 -.113E+03   0.101E+01 -.282E+01 0.176E+01   -.623E-03 0.126E-02 0.868E-02
   0.490E+02 -.364E+02 0.123E+03   -.502E+02 0.338E+02 -.125E+03   0.136E+01 0.256E+01 0.193E+01   -.163E-03 -.749E-03 0.802E-02
 -----------------------------------------------------------------------------------------------
   0.446E+03 0.906E+00 -.128E+01   0.213E-13 -.917E-12 -.412E-12   -.446E+03 -.774E+00 0.128E+01   0.227E-01 -.499E-02 0.227E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001152     -0.010346      0.048932
      0.00000     12.39458      3.05075        -0.001364      0.020951     -0.048528
      1.93346     10.46111      5.78509        -0.001995     -0.017236     -0.043406
      1.93346     12.39458      1.68358        -0.001226      0.019256      0.041288
      0.01941     18.27705      4.41268        -0.000223     -0.010406     -0.062274
      0.01756      4.57578      3.04926         0.012283     -0.014544      0.078677
      1.95568     18.26542      5.79118         0.009119     -0.067204      0.036015
      1.95467      4.58440      1.67374         0.003318      0.057827     -0.037630
     -0.01220      6.56199      4.40245         0.004240      0.053077     -0.014770
     -0.00636     16.28807      3.06686         0.000572     -0.053185      0.009961
      1.92294      6.57104      5.80234         0.008167      0.014111      0.002416
      1.92455     16.28151      1.66302         0.015843     -0.018476      0.000414
      0.00000     14.32804      4.41792        -0.009957      0.086604     -0.009136
      0.00000      8.52765      3.05075        -0.017321     -0.106724      0.018473
      1.93346     14.32804      5.78509        -0.008753      0.027223     -0.019480
      1.93346      8.52765      1.68358        -0.007419     -0.056364      0.001285
      0.00000     10.46111      9.88659        -0.002856     -0.020518      0.044470
      0.00000     12.39458      8.51942        -0.001090      0.020909     -0.043052
      1.93346     10.46111     11.25376        -0.002005     -0.018855     -0.038261
      1.93346     12.39458      7.15225        -0.001356      0.017424      0.038713
      0.01811     18.28375      9.87183        -0.004594     -0.028224     -0.060662
      0.01349      4.57312      8.53035         0.002967      0.045680      0.042277
      1.95193     18.27661     11.25902        -0.008853     -0.029578      0.047074
      1.94628      4.57998      7.14548         0.002941      0.046572     -0.043632
     -0.00824      6.56824      9.86977         0.001186      0.031564     -0.011493
     -0.00620     16.28598      8.53467         0.000121     -0.025413      0.013847
      1.92514      6.56962     11.27228         0.006998      0.030922      0.002717
      1.92982     16.27748      7.13729         0.002421     -0.001515      0.000755
      0.00000     14.32804      9.88659        -0.012880      0.070846     -0.002061
      0.00000      8.52765      8.51942        -0.010466     -0.070288      0.012672
      1.93346     14.32804     11.25376        -0.009392      0.047440     -0.011972
      1.93346      8.52765      7.15225        -0.018167     -0.049855      0.002790
      0.00000     10.46111     15.35526        -0.002445     -0.021870      0.053229
      0.00000     12.39458     13.98809        -0.002273      0.023155     -0.044662
      1.93346     10.46111      0.31642        -0.003259     -0.007675     -0.046624
      1.93346     12.39458     12.62092        -0.002541      0.015916      0.049307
      0.01295     18.27596     15.34074         0.002366     -0.024196     -0.078874
      0.01379      4.56916     13.99772         0.003673      0.021990      0.079613
      1.94659     18.27178      0.31938         0.001793     -0.024117      0.065120
      1.94854      4.57572     12.61183        -0.003366      0.031250     -0.066167
     -0.00798      6.56629     15.33755        -0.000951      0.027188     -0.007638
     -0.00703     16.28300     14.00194         0.001307     -0.022012      0.005844
      1.92861      6.57323      0.32995        -0.000412      0.003089      0.001379
      1.92774     16.28363     12.60100         0.003664     -0.016570      0.000876
      0.00000     14.32804     15.35526        -0.011330      0.048301      0.000407
      0.00000      8.52765     13.98809        -0.013233     -0.075688      0.006235
      1.93346     14.32804      0.31642        -0.019131      0.044453     -0.034493
      1.93346      8.52765     12.62092        -0.013237     -0.066490      0.014865
      3.86693     10.46111      4.41792        -0.003756     -0.005163      0.033163
      3.86693     12.39458      3.05075        -0.002521      0.015274     -0.032121
      5.80039     10.46111      5.78509        -0.004231     -0.021138     -0.051668
      5.80039     12.39458      1.68358        -0.003306      0.021850      0.045668
      3.88435     18.26339      4.39311        -0.014748     -0.012313     -0.058156
      3.88367      4.58417      3.06887        -0.010201      0.044014      0.049289
      5.81438     18.27928      5.78886        -0.008362     -0.031702      0.072704
      5.81324      4.57165      1.67255        -0.019634      0.027439     -0.063500
      3.85957      6.57682      4.40512         0.002593      0.000646     -0.001236
      3.86144     16.27204      3.05810         0.006872      0.010201      0.011838
      5.79188      6.56278      5.80956        -0.006470      0.032717     -0.010671
      5.79689     16.28488      1.66175        -0.003982     -0.028891      0.001915
      3.86693     14.32804      4.41792        -0.007035      0.027960      0.000406
      3.86693      8.52765      3.05075        -0.005412     -0.033886      0.000922
      5.80039     14.32804      5.78509        -0.003622      0.047545     -0.020996
      5.80039      8.52765      1.68358        -0.006916     -0.061517      0.004413
      3.86693     10.46111      9.88659        -0.003973     -0.018339      0.037481
      3.86693     12.39458      8.51942        -0.003410      0.016840     -0.035079
      5.80039     10.46111     11.25376        -0.002205     -0.021808     -0.041658
      5.80039     12.39458      7.15225        -0.003170      0.020377      0.046487
      3.88498     18.27361      9.86744        -0.007634     -0.026718     -0.062021
      3.88157      4.57625      8.53416        -0.005296      0.023175      0.058829
      5.81716     18.28388     11.26005        -0.010410     -0.028903      0.058089
      5.81363      4.56029      7.14198         0.013912      0.044451     -0.066446
      3.85928      6.57229      9.87095         0.010918      0.012301     -0.012203
      3.86501     16.27784      8.53534         0.000527     -0.013591      0.000057
      5.79284      6.56855     11.27253         0.006499      0.036751      0.003625
      5.79622     16.28533      7.12968        -0.000493     -0.020398      0.004262
      3.86693     14.32804      9.88659         0.000400      0.023140      0.013595
      3.86693      8.52765      8.51942        -0.007871     -0.058037      0.006438
      5.80039     14.32804     11.25376        -0.008090      0.047650     -0.013774
      5.80039      8.52765      7.15225        -0.003142     -0.076805      0.005187
      3.86693     10.46111     15.35526        -0.003042     -0.019296      0.049084
      3.86693     12.39458     13.98809        -0.002742      0.019920     -0.039712
      5.80039     10.46111      0.31642        -0.003075     -0.011495     -0.052292
      5.80039     12.39458     12.62092        -0.001328      0.019021      0.053147
      3.88359     18.27199     15.34125        -0.008166     -0.015997     -0.078154
      3.88290      4.57666     13.99763        -0.003412      0.020262      0.086384
      5.81645     18.28237      0.32686         0.002233     -0.018240      0.063701
      5.81583      4.57099     12.60722         0.003868      0.032019     -0.053232
      3.86311      6.57157     15.33601         0.002282      0.014844      0.005011
      3.86335     16.27995     14.00214        -0.007542     -0.012103      0.000493
      5.79357      6.56712      0.33768         0.002851      0.036267     -0.020464
      5.79495     16.28677     12.59692         0.001589     -0.030986      0.008872
      3.86693     14.32804     15.35526        -0.002906      0.040389      0.010467
      3.86693      8.52765     13.98809         0.000075     -0.044444     -0.010000
      5.80039     14.32804      0.31642         0.003029      0.057761     -0.029808
      5.80039      8.52765     12.62092        -0.008251     -0.067950      0.013301
      7.37453     24.94384      8.62057        -0.119002     -0.007143      0.022085
      0.11818      3.25146      4.10713        -0.040064      0.019929     -0.012784
      2.03748      3.28057      0.59572        -0.024438     -0.022706     -0.003504
      0.10207      3.27810      9.61969        -0.007839     -0.008106     -0.021872
      2.01999      3.28789      6.05190        -0.005815     -0.009505      0.002157
      0.09117      3.27276     15.08785         0.052435      0.029725     -0.081747
      2.02577      3.28628     11.51531        -0.002185      0.000618      0.040925
      3.95643      3.29844      4.16962         0.010984     -0.010984     -0.047167
      5.88216      3.27726      0.58318        -0.034634      0.009291     -0.002323
      3.95496      3.28851      9.63404         0.059364      0.011650     -0.099579
      5.88630      3.27009      6.04986         0.003640      0.028016      0.012432
      3.95654      3.28975     15.10008         0.063332      0.020288     -0.118167
      5.89006      3.28093     11.51181         0.010776      0.011203      0.037353
      0.10957     19.58587      3.33820        -0.012975     -0.008539      0.023322
      2.04558     19.56038      6.87889        -0.017482      0.027973     -0.016059
      0.10716     19.58287      8.78548         0.002328     -0.015860      0.048920
      2.03287     19.56931     12.35165        -0.027382     -0.006446     -0.019775
      0.09576     19.56756     14.24612         0.020548     -0.017093      0.061873
      2.02056     19.56648      1.41115        -0.004484     -0.011781     -0.032719
      3.95523     19.54924      3.29078         0.023764     -0.007550      0.086139
      5.88091     19.57211      6.87976         0.011092     -0.010547     -0.025395
      3.96498     19.55136      8.75660         0.013051     -0.004428      0.088512
      5.89249     19.57272     12.35783        -0.017597     -0.011511     -0.039847
      3.95998     19.55653     14.23729         0.052982     -0.013330      0.107725
      5.89330     19.57404      1.41964         0.003935     -0.032348     -0.044637
      7.08356      3.12172      4.73172         0.006675      0.100044      0.015893
      1.27562      3.18700     -0.04987         0.007102      0.045084      0.019447
      7.07788      3.19082     10.27251        -0.005011      0.046883     -0.030387
      1.26677      3.20850      5.39226         0.030006      0.029932      0.050464
      7.06283      3.18753     15.73264        -0.015037      0.041340      0.013982
      1.27227      3.21276     10.85272         0.013809      0.029041      0.057145
      3.20192      3.22395      4.83087        -0.004421      0.028863     -0.061643
      5.12543      3.20825     -0.07889         0.067141      0.037972      0.086724
      3.20176      3.21456     10.29465        -0.036934      0.028397     -0.020452
      5.13130      3.21677      5.38610         0.041105      0.009816      0.061958
      3.20430      3.21808     15.76033        -0.053346      0.023369     -0.012477
      5.13336      3.21059     10.85185         0.019533      0.032547      0.051939
      7.08027     19.68771      2.69761        -0.002272     -0.065912      0.003294
      1.28987     19.64922      7.53361        -0.010676     -0.023077     -0.032020
      7.08070     19.67683      8.13997        -0.013249     -0.055833      0.000953
      1.27453     19.64907     13.00761         0.030789     -0.039678     -0.056339
      7.07178     19.64406     13.59156        -0.006900     -0.021169      0.016004
      1.26566     19.64422      2.06958         0.028142     -0.030788     -0.041378
      3.19902     19.62321      2.63191        -0.010412     -0.024949      0.045586
      5.12661     19.62260      7.54668         0.057058     -0.006051     -0.055228
      3.21401     19.61942      8.08914        -0.021514     -0.017454      0.065139
      5.13714     19.63820     13.02093         0.026672     -0.026203     -0.066728
      3.20663     19.62708     13.57653        -0.040621     -0.016280      0.016957
      5.13432     19.63627      2.07755         0.024269     -0.018033     -0.043049
      6.49766     27.03743     10.40341         0.066879     -0.022347     -0.021925
      5.51520     26.08006     11.53565        -0.062815      0.090358     -0.006193
      7.26781     26.23562     11.80178        -0.006490     -0.007455     -0.000352
      7.07255     23.44191     11.69781        -0.010206      0.005812     -0.006804
      5.36242     23.87756     11.46842        -0.072736     -0.088019     -0.013675
      6.18396     22.86682     10.25880         0.067976     -0.018308     -0.041260
      6.23836     27.16725      7.18335         0.079200      0.021740      0.046751
      6.60368     26.45890      5.58499        -0.024983     -0.013212      0.041192
      4.97442     26.29891      6.28255        -0.092332      0.093763      0.020379
      4.82515     24.06659      6.21293        -0.093079     -0.087233      0.016578
      6.42128     23.73596      5.49902        -0.019682      0.009771      0.036604
      5.95925     22.98261      7.05001         0.076956     -0.046709      0.047921
      0.51434     26.15546      8.59278        -0.031194      0.020435     -0.000431
      0.37031     23.64447      8.50323        -0.043900     -0.021903     -0.001568
      6.67666     24.93064     10.21215        -0.026756      0.029039     -0.090015
      6.41180     25.05213      7.18052        -0.012247      0.020767      0.073228
      6.48993     26.12604     11.01884         0.058383      0.029063     -0.041449
      6.31692     23.72226     10.93525         0.063632     -0.025949     -0.010379
      6.04891     26.30274      6.53425         0.102696     -0.012834     -0.037761
      5.88914     23.90448      6.45888         0.083427     -0.006954     -0.048959
 -----------------------------------------------------------------------------------
    total drift:                                0.085089      0.126578      0.027506


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.5779319941 eV

  energy  without entropy=     -902.6677307964  energy(sigma->0) =     -902.60786493
 
 d Force = 0.1587343E-01[ 0.986E-02, 0.219E-01]  d Energy = 0.1593385E-01-0.604E-04
 d Force =-0.6009218E+02[-0.601E+02,-0.601E+02]  d Ewald  =-0.6009220E+02 0.210E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.015934  1 .order   -0.015873   -0.021889   -0.009858
  (g-gl).g = 0.380E-01      g.g   = 0.386E-01  gl.gl    = 0.471E-01
 g(Force)  = 0.386E-01   g(Stress)= 0.000E+00 ortho     =-0.587E-04
 gamma     =   0.80640
 trial     =   0.56755
 opt step  =   1.00895  (harmonic =   1.03259) maximal distance =0.01518091
 next E    =  -902.581794   (d E  =  -0.01980)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.6202357E-03  (-0.1797890E+00)
 number of electron     595.9999798 magnetization 
 augmentation part       -4.7053799 magnetization 

  free energy =  -0.902577309949E+03  energy without entropy=  -0.902668400301E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4983185E-02  (-0.5717379E-02)
 number of electron     595.9999799 magnetization 
 augmentation part       -4.7079822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8051
  0.8051

  free energy =  -0.902582293134E+03  energy without entropy=  -0.902671042745E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1972325E-03  (-0.1603748E-03)
 number of electron     595.9999799 magnetization 
 augmentation part       -4.7110195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0490
  1.0490  1.0490

  free energy =  -0.902582095902E+03  energy without entropy=  -0.902673972046E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.9020687E-04  (-0.1098293E-03)
 number of electron     595.9999799 magnetization 
 augmentation part       -4.7116735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0293
  1.5401  1.2004  0.3475

  free energy =  -0.902582186109E+03  energy without entropy=  -0.902667088034E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   5)  ---------------------------------------



 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.2276485E-03  (-0.5008743E-04)
 number of electron     595.9999799 magnetization 
 augmentation part       -4.7070090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0349
  2.0850  0.9043  0.8168  0.3335

  free energy =  -0.902581958460E+03  energy without entropy=  -0.902673194591E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1130411E-04  (-0.1788605E-04)
 number of electron     595.9999799 magnetization 
 augmentation part       -4.7061912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1290
  2.3643  1.0243  1.0243  0.9098  0.3224

  free energy =  -0.902581969764E+03  energy without entropy=  -0.902672050289E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.7972354E-05  (-0.1190475E-04)
 number of electron     595.9999799 magnetization 
 augmentation part       -4.7082962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0716
  2.3973  1.0400  1.0400  0.8147  0.8147  0.3232

  free energy =  -0.902581961792E+03  energy without entropy=  -0.902672178330E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   8)  ---------------------------------------



 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1042885E-05  (-0.1690717E-05)
 number of electron     595.9999799 magnetization 
 augmentation part       -4.7082962 magnetization 

  free energy =  -0.902581962835E+03  energy without entropy=  -0.902672232328E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6381       2 -87.6376       3 -87.6330       4 -87.6349       5 -88.0318
       6 -88.0366       7 -88.0272       8 -88.0247       9 -87.6362      10 -87.6328
      11 -87.6243      12 -87.6257      13 -87.6508      14 -87.6550      15 -87.6445
      16 -87.6493      17 -87.6340      18 -87.6355      19 -87.6337      20 -87.6329
      21 -88.0394      22 -88.0302      23 -88.0335      24 -88.0274      25 -87.6282
      26 -87.6313      27 -87.6271      28 -87.6223      29 -87.6481      30 -87.6452
      31 -87.6456      32 -87.6445      33 -87.6345      34 -87.6326      35 -87.6344
      36 -87.6343      37 -88.0268      38 -88.0340      39 -88.0302      40 -88.0305
      41 -87.6287      42 -87.6250      43 -87.6235      44 -87.6273      45 -87.6437
      46 -87.6459      47 -87.6445      48 -87.6457      49 -87.6313      50 -87.6312
      51 -87.6368      52 -87.6363      53 -88.0245      54 -88.0295      55 -88.0233
      56 -88.0293      57 -87.6198      58 -87.6176      59 -87.6250      60 -87.6238
      61 -87.6432      62 -87.6441      63 -87.6458      64 -87.6478      65 -87.6326
      66 -87.6323      67 -87.6339      68 -87.6366      69 -88.0342      70 -88.0280
      71 -88.0377      72 -88.0208      73 -87.6250      74 -87.6222      75 -87.6252
      76 -87.6266      77 -87.6413      78 -87.6452      79 -87.6430      80 -87.6461
      81 -87.6335      82 -87.6332      83 -87.6360      84 -87.6346      85 -88.0296
      86 -88.0364      87 -88.0253      88 -88.0320      89 -87.6240      90 -87.6242
      91 -87.6277      92 -87.6275      93 -87.6455      94 -87.6429      95 -87.6437
      96 -87.6432      97 -86.2641      98 -74.8557      99 -74.8293     100 -74.8225
     101 -74.8213     102 -74.7974     103 -74.8000     104 -74.8065     105 -74.7812
     106 -74.7978     107 -74.7391     108 -74.8120     109 -74.7882     110 -74.8315
     111 -74.8336     112 -74.8251     113 -74.8087     114 -74.8059     115 -74.8171
     116 -74.7988     117 -74.7638     118 -74.8051     119 -74.7975     120 -74.8043
     121 -74.7616     122 -38.2885     123 -38.2152     124 -38.1763     125 -38.1869
     126 -38.1874     127 -38.1270     128 -38.1440     129 -38.0913     130 -38.1454
     131 -38.0787     132 -38.1867     133 -38.1057     134 -38.2195     135 -38.1795
     136 -38.2054     137 -38.1327     138 -38.1557     139 -38.1659     140 -38.1319
     141 -38.0708     142 -38.1215     143 -38.1031     144 -38.1520     145 -38.0881
     146 -34.9991     147 -34.8064     148 -34.6426     149 -34.6333     150 -34.8072
     151 -35.0003     152 -35.0519     153 -34.6145     154 -34.8015     155 -34.7885
     156 -34.6103     157 -35.0445     158 -33.4447     159 -33.4388     160 -66.0063
     161 -65.9935     162 -52.1257     163 -52.1245     164 -52.1038     165 -52.0983
 
 
 
 E-fermi :   2.2790     XC(G=0):  -6.8163     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5007      2.00000
      2     -19.4963      2.00000
      3     -19.4755      2.00000
      4     -19.4711      2.00000
      5     -19.4657      2.00000
      6     -19.4604      2.00000
      7     -19.0186      2.00000
      8     -19.0010      2.00000
      9     -18.9992      2.00000
     10     -18.9976      2.00000
     11     -18.9931      2.00000
     12     -18.9929      2.00000
     13     -18.9871      2.00000
     14     -18.9804      2.00000
     15     -18.9783      2.00000
     16     -18.9716      2.00000
     17     -18.9666      2.00000
     18     -18.9552      2.00000
     19     -18.5567      2.00000
     20     -18.5465      2.00000
     21     -18.5456      2.00000
     22     -18.5414      2.00000
     23     -18.5085      2.00000
     24     -18.5037      2.00000
     25     -15.4284      2.00000
     26     -15.2069      2.00000
     27     -10.4828      2.00000
     28     -10.4299      2.00000
     29     -10.2121      2.00000
     30      -9.8651      2.00000
     31      -9.7433      2.00000
     32      -9.7421      2.00000
     33      -9.4240      2.00000
     34      -9.4177      2.00000
     35      -9.4147      2.00000
     36      -9.0217      2.00000
     37      -9.0172      2.00000
     38      -8.9235      2.00000
     39      -8.8095      2.00000
     40      -8.6138      2.00000
     41      -8.6095      2.00000
     42      -8.3732      2.00000
     43      -8.3729      2.00000
     44      -8.3428      2.00000
     45      -8.2585      2.00000
     46      -8.2571      2.00000
     47      -8.2346      2.00000
     48      -8.2335      2.00000
     49      -8.1559      2.00000
     50      -8.1048      2.00000
     51      -8.1031      2.00000
     52      -8.0998      2.00000
     53      -8.0979      2.00000
     54      -8.0877      2.00000
     55      -8.0867      2.00000
     56      -8.0218      2.00000
     57      -8.0185      2.00000
     58      -8.0163      2.00000
     59      -8.0114      2.00000
     60      -8.0094      2.00000
     61      -8.0066      2.00000
     62      -8.0019      2.00000
     63      -7.9989      2.00000
     64      -7.8162      2.00000
     65      -7.8154      2.00000
     66      -7.8094      2.00000
     67      -7.8069      2.00000
     68      -7.7924      2.00000
     69      -7.7776      2.00000
     70      -7.6699      2.00000
     71      -7.4242      2.00000
     72      -7.4174      2.00000
     73      -7.3715      2.00000
     74      -7.3703      2.00000
     75      -7.3693      2.00000
     76      -7.3686      2.00000
     77      -7.2042      2.00000
     78      -7.1991      2.00000
     79      -7.1934      2.00000
     80      -7.1885      2.00000
     81      -7.0050      2.00000
     82      -6.9990      2.00000
     83      -6.9622      2.00000
     84      -6.8576      2.00000
     85      -6.8558      2.00000
     86      -6.7482      2.00000
     87      -6.7471      2.00000
     88      -6.7450      2.00000
     89      -6.7438      2.00000
     90      -6.4341      2.00000
     91      -6.1763      2.00000
     92      -6.1723      2.00000
     93      -6.1584      2.00000
     94      -6.1568      2.00000
     95      -6.1015      2.00000
     96      -6.1013      2.00000
     97      -6.0982      2.00000
     98      -6.0396      2.00000
     99      -6.0310      2.00000
    100      -6.0304      2.00000
    101      -6.0280      2.00000
    102      -6.0272      2.00000
    103      -5.6388      2.00000
    104      -5.4734      2.00000
    105      -5.4642      2.00000
    106      -5.4202      2.00000
    107      -5.4118      2.00000
    108      -5.3692      2.00000
    109      -5.3687      2.00000
    110      -5.3667      2.00000
    111      -5.3663      2.00000
    112      -5.1037      2.00000
    113      -5.1035      2.00000
    114      -5.1029      2.00000
    115      -5.1028      2.00000
    116      -5.0558      2.00000
    117      -4.9902      2.00000
    118      -4.9895      2.00000
    119      -4.8596      2.00000
    120      -4.8513      2.00000
    121      -4.8505      2.00000
    122      -4.8492      2.00000
    123      -4.7123      2.00000
    124      -4.6690      2.00000
    125      -4.6629      2.00000
    126      -4.6620      2.00000
    127      -4.6593      2.00000
    128      -4.6415      2.00000
    129      -4.6364      2.00000
    130      -4.6359      2.00000
    131      -4.6322      2.00000
    132      -4.5057      2.00000
    133      -4.3809      2.00000
    134      -4.3762      2.00000
    135      -4.3140      2.00000
    136      -4.3130      2.00000
    137      -4.2201      2.00000
    138      -4.1479      2.00000
    139      -4.1459      2.00000
    140      -4.0687      2.00000
    141      -4.0675      2.00000
    142      -4.0456      2.00000
    143      -3.9991      2.00000
    144      -3.9399      2.00000
    145      -3.8536      2.00000
    146      -3.7097      2.00000
    147      -3.7070      2.00000
    148      -3.5775      2.00000
    149      -3.5758      2.00000
    150      -3.4079      2.00000
    151      -3.4058      2.00000
    152      -3.3854      2.00000
    153      -3.3796      2.00000
    154      -3.3791      2.00000
    155      -3.3733      2.00000
    156      -3.3716      2.00000
    157      -3.3493      2.00000
    158      -3.3394      2.00000
    159      -3.3388      2.00000
    160      -3.3324      2.00000
    161      -3.3314      2.00000
    162      -3.3250      2.00000
    163      -3.2011      2.00000
    164      -3.0873      2.00000
    165      -3.0834      2.00000
    166      -2.9067      2.00000
    167      -2.9026      2.00000
    168      -2.8223      2.00000
    169      -2.8185      2.00000
    170      -2.8147      2.00000
    171      -2.8079      2.00000
    172      -2.6511      2.00000
    173      -2.6471      2.00000
    174      -2.6425      2.00000
    175      -2.6409      2.00000
    176      -2.6035      2.00000
    177      -2.5318      2.00000
    178      -2.5088      2.00000
    179      -2.4901      2.00000
    180      -2.4860      2.00000
    181      -2.4239      2.00000
    182      -2.4221      2.00000
    183      -2.4205      2.00000
    184      -2.4136      2.00000
    185      -2.4125      2.00000
    186      -2.4057      2.00000
    187      -2.4005      2.00000
    188      -2.3998      2.00000
    189      -2.3948      2.00000
    190      -2.3933      2.00000
    191      -2.3686      2.00000
    192      -2.3032      2.00000
    193      -2.3017      2.00000
    194      -2.2965      2.00000
    195      -2.2932      2.00000
    196      -2.2896      2.00000
    197      -2.0939      2.00000
    198      -2.0912      2.00000
    199      -2.0657      2.00000
    200      -2.0648      2.00000
    201      -2.0293      2.00000
    202      -1.9976      2.00000
    203      -1.9635      2.00000
    204      -1.9625      2.00000
    205      -1.9605      2.00000
    206      -1.9599      2.00000
    207      -1.8864      2.00000
    208      -1.8489      2.00000
    209      -1.8470      2.00000
    210      -1.8450      2.00000
    211      -1.8434      2.00000
    212      -1.7364      2.00000
    213      -1.7339      2.00000
    214      -1.6524      2.00000
    215      -1.6463      2.00000
    216      -1.6205      2.00000
    217      -1.5838      2.00000
    218      -1.5575      2.00000
    219      -1.4267      2.00000
    220      -1.4252      2.00000
    221      -1.3661      2.00000
    222      -1.2743      2.00000
    223      -1.2708      2.00000
    224      -1.2655      2.00000
    225      -1.2364      2.00000
    226      -1.2360      2.00000
    227      -1.1971      2.00000
    228      -1.0886      2.00000
    229      -1.0879      2.00000
    230      -1.0849      2.00000
    231      -1.0840      2.00000
    232      -1.0645      2.00000
    233      -1.0623      2.00000
    234      -1.0282      2.00000
    235      -1.0277      2.00000
    236      -1.0259      2.00000
    237      -1.0244      2.00000
    238      -0.9025      2.00000
    239      -0.8975      2.00000
    240      -0.8876      2.00000
    241      -0.8701      2.00000
    242      -0.8669      2.00000
    243      -0.8596      2.00000
    244      -0.7802      2.00000
    245      -0.7792      2.00000
    246      -0.5968      2.00000
    247      -0.5906      2.00000
    248      -0.4795      2.00000
    249      -0.4793      2.00000
    250      -0.4619      2.00000
    251      -0.4608      2.00000
    252      -0.4340      2.00000
    253      -0.4331      2.00000
    254      -0.4317      2.00000
    255      -0.4302      2.00000
    256      -0.4086      2.00000
    257      -0.3356      2.00000
    258      -0.3316      2.00000
    259      -0.2672      2.00000
    260      -0.2650      2.00000
    261      -0.2308      2.00000
    262      -0.2271      2.00000
    263      -0.2261      2.00000
    264      -0.2227      2.00000
    265      -0.0773      2.00000
    266      -0.0743      2.00000
    267      -0.0224      2.00000
    268       0.0253      2.00000
    269       0.0275      2.00000
    270       0.0841      2.00000
    271       0.1160      2.00000
    272       0.1184      2.00000
    273       0.1193      2.00000
    274       0.1230      2.00000
    275       0.1756      2.00000
    276       0.1764      2.00000
    277       0.2830      2.00000
    278       0.2861      2.00000
    279       0.3664      2.00000
    280       0.3666      2.00000
    281       0.4471      2.00000
    282       0.4485      2.00000
    283       0.5124      2.00000
    284       0.5129      2.00000
    285       0.5169      2.00000
    286       0.5171      2.00000
    287       0.5728      2.00000
    288       0.6877      2.00000
    289       0.7853      2.00000
    290       0.7903      2.00000
    291       0.7986      2.00000
    292       0.8022      2.00000
    293       0.8997      2.00000
    294       1.0162      2.00000
    295       1.3165      2.00000
    296       1.4460      2.00000
    297       1.7280      2.00069
    298       2.1089      2.00356
    299       2.3385      0.51965
    300       2.4644     -0.03166
    301       2.4698     -0.03946
    302       2.5450     -0.06796
    303       2.5462     -0.06764
    304       2.5478     -0.06721
    305       2.5490     -0.06684
    306       2.6309     -0.03207
    307       2.8064     -0.00123
    308       2.9138     -0.00007
    309       2.9146     -0.00007
    310       3.0223     -0.00000
    311       3.1082     -0.00000
    312       3.1082     -0.00000
    313       3.2067     -0.00000
    314       3.2137     -0.00000
    315       3.2300     -0.00000
    316       3.2315     -0.00000
    317       3.2903     -0.00000
    318       3.2927     -0.00000
    319       3.2939     -0.00000
    320       3.2956     -0.00000
    321       3.2968     -0.00000
    322       3.3586     -0.00000
    323       3.3607     -0.00000
    324       3.3860     -0.00000
    325       3.3873     -0.00000
    326       3.4168     -0.00000
    327       3.4179     -0.00000
    328       3.4636     -0.00000
    329       3.4757     -0.00000
    330       3.4784     -0.00000
    331       3.4795     -0.00000
    332       3.4826     -0.00000
    333       3.4883     -0.00000
    334       3.5684     -0.00000
    335       3.5699     -0.00000
    336       3.5702     -0.00000
    337       3.5709     -0.00000
    338       3.6405     -0.00000
    339       3.6413     -0.00000
    340       3.6504     -0.00000
    341       3.6527     -0.00000
    342       3.9052     -0.00000
    343       3.9061     -0.00000
    344       4.0200     -0.00000
    345       4.0441     -0.00000
    346       4.0470     -0.00000
    347       4.0498     -0.00000
    348       4.0500     -0.00000
    349       4.1255     -0.00000
    350       4.1276     -0.00000
    351       4.1336     -0.00000
    352       4.1344     -0.00000
    353       4.1699     -0.00000
    354       4.1828     -0.00000
    355       4.3716     -0.00000
    356       4.3724     -0.00000
    357       4.3727     -0.00000
    358       4.3735     -0.00000
    359       4.3830     -0.00000
    360       4.4075     -0.00000
    361       4.4099     -0.00000
    362       4.4182     -0.00000
    363       4.4586     -0.00000
    364       4.4604     -0.00000
    365       4.5782     -0.00000
    366       4.6266     -0.00000
    367       4.7361     -0.00000
    368       4.7372     -0.00000
    369       4.7386     -0.00000
    370       4.7406     -0.00000
    371       4.7642     -0.00000
    372       4.8358     -0.00000
    373       4.8369     -0.00000
    374       4.8855     -0.00000
    375       4.9301     -0.00000
    376       4.9308     -0.00000
    377       4.9361     -0.00000
    378       4.9380     -0.00000
    379       4.9766     -0.00000
    380       4.9770     -0.00000
    381       5.0719     -0.00000
    382       5.0724     -0.00000
    383       5.0895     -0.00000
    384       5.0933     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3685      2.00000
      2     -19.3638      2.00000
      3     -19.3453      2.00000
      4     -19.3443      2.00000
      5     -19.3393      2.00000
      6     -19.3380      2.00000
      7     -19.3316      2.00000
      8     -19.3309      2.00000
      9     -19.3120      2.00000
     10     -19.3096      2.00000
     11     -19.3026      2.00000
     12     -19.2919      2.00000
     13     -18.7098      2.00000
     14     -18.6974      2.00000
     15     -18.6911      2.00000
     16     -18.6854      2.00000
     17     -18.6626      2.00000
     18     -18.6559      2.00000
     19     -18.6522      2.00000
     20     -18.6484      2.00000
     21     -18.6458      2.00000
     22     -18.6403      2.00000
     23     -18.6223      2.00000
     24     -18.6184      2.00000
     25     -15.4283      2.00000
     26     -15.2069      2.00000
     27     -10.4827      2.00000
     28     -10.4299      2.00000
     29      -9.6851      2.00000
     30      -9.6832      2.00000
     31      -9.3520      2.00000
     32      -9.3468      2.00000
     33      -9.2452      2.00000
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     35      -9.2435      2.00000
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     38      -8.9507      2.00000
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     51      -8.2780      2.00000
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     55      -7.9912      2.00000
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     84      -7.2142      2.00000
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     86      -7.1997      2.00000
     87      -6.5137      2.00000
     88      -6.5111      2.00000
     89      -6.5107      2.00000
     90      -6.5086      2.00000
     91      -6.0938      2.00000
     92      -6.0896      2.00000
     93      -6.0773      2.00000
     94      -6.0727      2.00000
     95      -6.0517      2.00000
     96      -6.0441      2.00000
     97      -6.0388      2.00000
     98      -6.0072      2.00000
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    100      -5.9893      2.00000
    101      -5.9832      2.00000
    102      -5.9091      2.00000
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    105      -5.4444      2.00000
    106      -5.3245      2.00000
    107      -5.3161      2.00000
    108      -5.3072      2.00000
    109      -5.2982      2.00000
    110      -4.9704      2.00000
    111      -4.9689      2.00000
    112      -4.9680      2.00000
    113      -4.9669      2.00000
    114      -4.8409      2.00000
    115      -4.8294      2.00000
    116      -4.7982      2.00000
    117      -4.7970      2.00000
    118      -4.7924      2.00000
    119      -4.7901      2.00000
    120      -4.7122      2.00000
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    123      -4.5211      2.00000
    124      -4.5177      2.00000
    125      -4.3047      2.00000
    126      -4.3023      2.00000
    127      -4.3014      2.00000
    128      -4.2981      2.00000
    129      -4.2740      2.00000
    130      -4.2640      2.00000
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    132      -4.2080      2.00000
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    134      -4.2031      2.00000
    135      -4.1997      2.00000
    136      -4.0485      2.00000
    137      -3.9401      2.00000
    138      -3.9126      2.00000
    139      -3.9108      2.00000
    140      -3.9080      2.00000
    141      -3.9060      2.00000
    142      -3.8545      2.00000
    143      -3.6289      2.00000
    144      -3.6273      2.00000
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    160      -3.0682      2.00000
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    162      -2.9711      2.00000
    163      -2.9681      2.00000
    164      -2.9661      2.00000
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    166      -2.9330      2.00000
    167      -2.9289      2.00000
    168      -2.9264      2.00000
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    170      -2.8804      2.00000
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    194      -2.1523      2.00000
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    196      -2.1425      2.00000
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    198      -2.1350      2.00000
    199      -2.1266      2.00000
    200      -2.1240      2.00000
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    202      -2.1201      2.00000
    203      -2.1193      2.00000
    204      -2.1183      2.00000
    205      -2.1101      2.00000
    206      -2.0283      2.00000
    207      -2.0252      2.00000
    208      -1.9982      2.00000
    209      -1.9089      2.00000
    210      -1.9083      2.00000
    211      -1.8865      2.00000
    212      -1.8597      2.00000
    213      -1.8572      2.00000
    214      -1.8540      2.00000
    215      -1.8528      2.00000
    216      -1.7183      2.00000
    217      -1.7100      2.00000
    218      -1.7058      2.00000
    219      -1.7036      2.00000
    220      -1.6337      2.00000
    221      -1.6284      2.00000
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    223      -1.6053      2.00000
    224      -1.6036      2.00000
    225      -1.6026      2.00000
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    238      -1.1890      2.00000
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    240      -1.1178      2.00000
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    242      -1.0209      2.00000
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    244      -1.0050      2.00000
    245      -1.0021      2.00000
    246      -0.9574      2.00000
    247      -0.9550      2.00000
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    249      -0.9514      2.00000
    250      -0.9503      2.00000
    251      -0.9489      2.00000
    252      -0.8844      2.00000
    253      -0.6277      2.00000
    254      -0.6239      2.00000
    255      -0.5531      2.00000
    256      -0.5523      2.00000
    257      -0.5515      2.00000
    258      -0.5507      2.00000
    259      -0.5167      2.00000
    260      -0.5162      2.00000
    261      -0.5130      2.00000
    262      -0.5129      2.00000
    263      -0.4856      2.00000
    264      -0.4842      2.00000
    265      -0.4827      2.00000
    266      -0.4820      2.00000
    267      -0.3685      2.00000
    268      -0.3674      2.00000
    269      -0.2468      2.00000
    270      -0.2439      2.00000
    271      -0.2410      2.00000
    272      -0.2380      2.00000
    273      -0.1417      2.00000
    274      -0.1360      2.00000
    275      -0.0841      2.00000
    276      -0.0829      2.00000
    277      -0.0475      2.00000
    278      -0.0449      2.00000
    279       0.0211      2.00000
    280       0.0257      2.00000
    281       0.0286      2.00000
    282       0.0289      2.00000
    283       0.1179      2.00000
    284       0.1198      2.00000
    285       0.1219      2.00000
    286       0.1250      2.00000
    287       0.4320      2.00000
    288       0.4332      2.00000
    289       0.4351      2.00000
    290       0.4356      2.00000
    291       0.6156      2.00000
    292       0.6160      2.00000
    293       0.6168      2.00000
    294       0.6179      2.00000
    295       0.6534      2.00000
    296       0.6587      2.00000
    297       1.7236      2.00062
    298       2.1128      1.99494
    299       2.5173     -0.07057
    300       2.5220     -0.07089
    301       2.7871     -0.00193
    302       2.7885     -0.00187
    303       3.0147     -0.00000
    304       3.0193     -0.00000
    305       3.3181     -0.00000
    306       3.3262     -0.00000
    307       3.3413     -0.00000
    308       3.3428     -0.00000
    309       3.3441     -0.00000
    310       3.3449     -0.00000
    311       3.4377     -0.00000
    312       3.4387     -0.00000
    313       3.4398     -0.00000
    314       3.4405     -0.00000
    315       3.6413     -0.00000
    316       3.6450     -0.00000
    317       3.6631     -0.00000
    318       3.6655     -0.00000
    319       3.6682     -0.00000
    320       3.6695     -0.00000
    321       3.6865     -0.00000
    322       3.6918     -0.00000
    323       3.6990     -0.00000
    324       3.7025     -0.00000
    325       3.7702     -0.00000
    326       3.7728     -0.00000
    327       3.7785     -0.00000
    328       3.7808     -0.00000
    329       4.0777     -0.00000
    330       4.0782     -0.00000
    331       4.0825     -0.00000
    332       4.0834     -0.00000
    333       4.0969     -0.00000
    334       4.1041     -0.00000
    335       4.2302     -0.00000
    336       4.2326     -0.00000
    337       4.2374     -0.00000
    338       4.2387     -0.00000
    339       4.3908     -0.00000
    340       4.3913     -0.00000
    341       4.3958     -0.00000
    342       4.4002     -0.00000
    343       4.4951     -0.00000
    344       4.4987     -0.00000
    345       4.4998     -0.00000
    346       4.4999     -0.00000
    347       4.5088     -0.00000
    348       4.5136     -0.00000
    349       4.5411     -0.00000
    350       4.5424     -0.00000
    351       4.5445     -0.00000
    352       4.5471     -0.00000
    353       4.5669     -0.00000
    354       4.5803     -0.00000
    355       4.8268     -0.00000
    356       4.8291     -0.00000
    357       4.8331     -0.00000
    358       4.8348     -0.00000
    359       4.9547     -0.00000
    360       4.9564     -0.00000
    361       4.9999     -0.00000
    362       5.0015     -0.00000
    363       5.0027     -0.00000
    364       5.0033     -0.00000
    365       5.0133     -0.00000
    366       5.0165     -0.00000
    367       5.1227     -0.00000
    368       5.1239     -0.00000
    369       5.1328     -0.00000
    370       5.1338     -0.00000
    371       5.1566     -0.00000
    372       5.1679     -0.00000
    373       5.2997     -0.00000
    374       5.3060     -0.00000
    375       5.3864     -0.00000
    376       5.3894     -0.00000
    377       5.3900     -0.00000
    378       5.3929     -0.00000
    379       5.4280     -0.00000
    380       5.4303     -0.00000
    381       5.4319     -0.00000
    382       5.4332     -0.00000
    383       5.6319     -0.00000
    384       5.6749     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.414  36.861  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
 -0.000  -0.000   0.000   4.255  -0.000   0.000   7.933  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.933  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.003  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.001   0.000   0.000  -0.000  -0.000
  0.001   0.002   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.891   0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000   0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23141.54931-33231.67123 23526.04848    60.13747   -52.74314    98.37970
  Hartree 30007.51741-24045.71437 29274.64581    35.89710   -47.41125    69.08486
  E(xc)   -2172.76136 -2175.99217 -2169.58197     0.09140    -0.04728     0.09134
  Local  -60573.36623 49771.11888-60132.49690   -92.46618    98.75069  -164.93117
  n-local  2963.01869  2965.42417  2978.29534     0.73816     0.69950     0.64608
  augment  -398.15094  -384.92260  -397.66729    -0.16141     0.02724    -0.09420
  Kinetic  6763.59707  6809.85153  6602.13262    -4.27621     1.39259    -3.20580
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -6.2450284    -29.5547864    -56.2728950     -0.0396702      0.6683400     -0.0292027
  in kB       -2.7700846    -13.1095095    -24.9607642     -0.0175964      0.2964531     -0.0129533
  external PRESSURE =     -13.6134528 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.215E-01 0.277E+02 0.166E+01   -.167E-01 -.277E+02 -.166E+01   -.543E-02 -.596E-01 0.480E-01   -.401E-04 -.324E-04 0.155E-05
   0.730E-02 -.161E+02 0.169E+01   -.519E-02 0.161E+02 -.169E+01   -.277E-02 0.626E-01 -.527E-01   -.308E-04 0.137E-03 -.390E-04
   0.553E-01 0.275E+02 0.160E+01   -.501E-01 -.275E+02 -.157E+01   -.661E-02 -.617E-01 -.684E-01   0.181E-04 -.800E-05 0.675E-04
   0.517E-01 -.165E+02 0.834E+00   -.468E-01 0.164E+02 -.851E+00   -.552E-02 0.693E-01 0.573E-01   0.130E-04 0.523E-04 -.122E-03
   0.225E+01 -.146E+03 -.356E+02   -.228E+01 0.145E+03 0.370E+02   0.352E-01 0.138E+01 -.154E+01   -.305E-03 -.636E-03 -.752E-03
   0.391E+01 0.160E+03 0.565E+02   -.388E+01 -.159E+03 -.581E+02   -.107E-01 -.139E+01 0.167E+01   -.417E-03 0.463E-03 0.938E-03
   0.291E+01 -.140E+03 0.655E+02   -.296E+01 0.139E+03 -.669E+02   0.647E-01 0.136E+01 0.143E+01   -.184E-03 -.371E-03 0.531E-03
   0.241E+01 0.163E+03 -.471E+02   -.251E+01 -.162E+03 0.485E+02   0.102E+00 -.138E+01 -.150E+01   -.421E-03 0.216E-03 -.783E-03
   0.577E+00 0.107E+03 0.700E+01   -.553E+00 -.107E+03 -.731E+01   -.197E-01 0.394E+00 0.291E+00   -.242E-03 -.121E-02 0.121E-03
   0.299E+00 -.989E+02 0.316E+01   -.277E+00 0.992E+02 -.279E+01   -.200E-01 -.395E+00 -.352E+00   -.232E-03 0.102E-02 0.657E-04
   0.740E+00 0.104E+03 0.130E+01   -.705E+00 -.105E+03 -.886E+00   -.271E-01 0.355E+00 -.413E+00   -.136E-03 -.113E-02 0.334E-03
   0.624E+00 -.101E+03 0.549E+01   -.589E+00 0.101E+03 -.592E+01   -.187E-01 -.306E+00 0.427E+00   -.820E-04 0.998E-03 -.217E-03
   -.612E-01 -.587E+02 0.403E+01   0.437E-01 0.586E+02 -.388E+01   0.825E-02 0.264E+00 -.166E+00   -.112E-03 0.516E-03 0.177E-03
   -.597E-01 0.716E+02 0.121E+01   0.339E-01 -.714E+02 -.140E+01   0.942E-02 -.318E+00 0.207E+00   -.758E-04 -.376E-03 -.215E-03
   0.710E-01 -.568E+02 0.311E+01   -.832E-01 0.567E+02 -.319E+01   0.350E-02 0.151E+00 0.612E-01   -.463E-04 0.401E-03 0.184E-03
   0.837E-01 0.717E+02 0.129E+01   -.890E-01 -.716E+02 -.117E+01   -.197E-02 -.215E+00 -.116E+00   -.470E-04 -.223E-03 -.115E-03
   0.105E-02 0.274E+02 -.767E+00   -.125E-02 -.274E+02 0.751E+00   -.207E-02 -.538E-01 0.594E-01   -.275E-04 0.803E-04 0.118E-03
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   0.413E+02 0.878E+02 -.340E+02   -.467E+02 -.885E+02 0.388E+02   0.528E+01 0.766E+00 -.476E+01   0.116E-03 -.220E-03 0.245E-05
   0.407E+02 0.874E+02 0.354E+02   -.459E+02 -.880E+02 -.400E+02   0.523E+01 0.634E+00 0.470E+01   -.397E-03 0.438E-03 -.368E-03
   0.418E+02 0.933E+02 -.335E+02   -.472E+02 -.940E+02 0.383E+02   0.532E+01 0.752E+00 -.482E+01   -.718E-04 0.104E-03 -.154E-03
   0.412E+02 0.875E+02 0.286E+02   -.464E+02 -.882E+02 -.333E+02   0.522E+01 0.741E+00 0.469E+01   -.817E-04 -.159E-03 -.321E-03
   0.432E+02 -.948E+02 0.366E+02   -.486E+02 0.957E+02 -.413E+02   0.542E+01 -.955E+00 0.473E+01   0.136E-03 -.539E-03 -.108E-03
   0.410E+02 -.840E+02 -.291E+02   -.463E+02 0.848E+02 0.338E+02   0.530E+01 -.870E+00 -.474E+01   0.288E-03 -.478E-03 -.124E-03
   0.417E+02 -.819E+02 0.339E+02   -.471E+02 0.827E+02 -.387E+02   0.539E+01 -.897E+00 0.475E+01   0.122E-03 -.453E-03 0.206E-03
   0.407E+02 -.891E+02 -.378E+02   -.459E+02 0.899E+02 0.424E+02   0.525E+01 -.797E+00 -.468E+01   0.116E-03 0.892E-04 0.842E-04
   0.413E+02 -.891E+02 0.251E+02   -.466E+02 0.899E+02 -.298E+02   0.531E+01 -.785E+00 0.473E+01   -.141E-03 0.139E-03 -.236E-03
   0.418E+02 -.930E+02 -.286E+02   -.470E+02 0.937E+02 0.333E+02   0.526E+01 -.794E+00 -.475E+01   0.105E-03 -.300E-03 -.231E-03
   0.414E+02 -.916E+02 0.358E+02   -.466E+02 0.924E+02 -.405E+02   0.526E+01 -.759E+00 0.471E+01   -.106E-03 -.201E-03 -.459E-03
   0.413E+02 -.789E+02 -.287E+02   -.464E+02 0.795E+02 0.333E+02   0.516E+01 -.596E+00 -.468E+01   -.541E-03 -.335E-03 0.958E-03
   0.414E+02 -.821E+02 0.330E+02   -.466E+02 0.828E+02 -.377E+02   0.519E+01 -.716E+00 0.474E+01   0.102E-03 -.245E-03 0.288E-03
   0.414E+02 -.871E+02 -.384E+02   -.466E+02 0.878E+02 0.430E+02   0.519E+01 -.702E+00 -.469E+01   -.518E-04 0.142E-03 0.136E-03
   0.416E+02 -.894E+02 0.261E+02   -.470E+02 0.901E+02 -.308E+02   0.528E+01 -.743E+00 0.477E+01   -.219E-04 0.197E-03 -.563E-04
   0.409E+02 -.920E+02 -.279E+02   -.462E+02 0.927E+02 0.326E+02   0.524E+01 -.690E+00 -.468E+01   -.156E-03 -.359E-03 0.453E-04
   0.204E+01 -.417E+02 0.100E+02   -.195E+01 0.464E+02 -.131E+02   -.271E-01 -.466E+01 0.303E+01   -.156E-03 0.219E-04 0.608E-04
   0.563E+02 -.124E+02 -.500E+02   -.611E+02 0.123E+02 0.526E+02   0.480E+01 0.145E+00 -.256E+01   -.429E-03 0.901E-04 -.117E-03
   -.417E+02 -.136E+02 -.637E+02   0.454E+02 0.141E+02 0.674E+02   -.374E+01 -.555E+00 -.376E+01   0.311E-03 0.143E-03 -.477E-04
   -.383E+02 -.203E+02 -.603E+02   0.419E+02 0.189E+02 0.638E+02   -.362E+01 0.137E+01 -.365E+01   0.322E-03 0.241E-04 0.172E-03
   0.580E+02 -.307E+02 -.491E+02   -.627E+02 0.314E+02 0.516E+02   0.471E+01 -.680E+00 -.263E+01   -.436E-03 0.209E-03 0.561E-04
   0.122E+02 0.218E+01 0.149E+02   -.128E+02 -.658E+01 -.183E+02   0.695E+00 0.440E+01 0.335E+01   -.107E-03 0.393E-03 0.161E-03
   -.483E+01 -.384E+02 -.154E+02   0.589E+01 0.430E+02 0.187E+02   -.957E+00 -.451E+01 -.327E+01   -.369E-03 -.156E-03 0.113E-02
   -.276E+02 -.118E+02 0.705E+02   0.301E+02 0.125E+02 -.749E+02   -.264E+01 -.750E+00 0.451E+01   -.122E-04 0.550E-03 0.111E-02
   0.639E+02 -.109E+02 0.321E+02   -.694E+02 0.110E+02 -.334E+02   0.534E+01 -.405E-01 0.126E+01   0.262E-03 0.499E-03 0.156E-02
   0.657E+02 -.279E+02 0.339E+02   -.711E+02 0.285E+02 -.352E+02   0.528E+01 -.742E+00 0.123E+01   0.266E-03 -.446E-03 0.136E-02
   -.242E+02 -.202E+02 0.727E+02   0.267E+02 0.195E+02 -.772E+02   -.254E+01 0.815E+00 0.457E+01   -.122E-04 -.620E-03 0.864E-03
   0.393E+01 0.536E+01 -.940E+01   -.350E+01 -.103E+02 0.125E+02   -.332E+00 0.480E+01 -.296E+01   -.203E-03 0.392E-03 0.923E-03
   -.384E+02 -.263E+02 0.276E+01   0.401E+02 0.288E+02 -.283E+01   -.182E+01 -.242E+01 0.702E-01   -.439E-03 0.301E-03 0.124E-02
   -.347E+02 -.107E+02 0.519E+01   0.362E+02 0.806E+01 -.543E+01   -.153E+01 0.260E+01 0.247E+00   -.471E-03 -.630E-05 0.114E-02
   -.246E+02 -.965E+02 -.202E+02   0.270E+02 0.966E+02 0.113E+02   -.250E+01 -.916E-01 0.889E+01   -.363E-03 0.502E-03 -.196E-02
   -.339E+02 -.840E+02 0.284E+02   0.396E+02 0.834E+02 -.209E+02   -.560E+01 0.603E+00 -.731E+01   -.312E-02 0.998E-04 0.693E-02
   0.126E+02 -.110E+03 -.129E+03   -.130E+02 0.113E+03 0.131E+03   0.483E+00 -.260E+01 -.214E+01   0.783E-06 -.397E-03 -.265E-02
   0.316E+02 -.438E+02 -.118E+03   -.324E+02 0.410E+02 0.120E+03   0.870E+00 0.267E+01 -.195E+01   0.235E-03 0.183E-02 -.224E-02
   0.313E+02 -.102E+03 0.111E+03   -.322E+02 0.105E+03 -.113E+03   0.104E+01 -.287E+01 0.164E+01   -.284E-03 0.477E-03 0.910E-02
   0.490E+02 -.364E+02 0.123E+03   -.502E+02 0.338E+02 -.125E+03   0.138E+01 0.260E+01 0.183E+01   0.228E-03 -.380E-03 0.838E-02
 -----------------------------------------------------------------------------------------------
   0.447E+03 0.118E+01 -.977E+00   -.853E-13 -.270E-11 -.114E-12   -.447E+03 -.107E+01 0.964E+00   0.236E-01 0.288E-02 0.322E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001151     -0.010647      0.048442
      0.00000     12.39458      3.05075        -0.001189      0.021014     -0.047827
      1.93346     10.46111      5.78509        -0.001849     -0.017039     -0.042200
      1.93346     12.39458      1.68358        -0.001138      0.019232      0.040239
      0.01822     18.27511      4.41264         0.010214      0.004896     -0.070068
      0.01670      4.57726      3.04905         0.013483     -0.026176      0.089066
      1.95474     18.26356      5.79069         0.013798     -0.054467      0.051961
      1.95387      4.58620      1.67417         0.005258      0.025164     -0.066145
     -0.01196      6.56051      4.40257         0.003922      0.079123     -0.017643
     -0.00621     16.28878      3.06632         0.000886     -0.074118      0.014496
      1.92282      6.57073      5.80223         0.007523      0.028550      0.003090
      1.92503     16.28150      1.66348         0.015759     -0.027948     -0.002247
      0.00000     14.32804      4.41792        -0.009853      0.090992     -0.013127
      0.00000      8.52765      3.05075        -0.016891     -0.113224      0.023819
      1.93346     14.32804      5.78509        -0.009174      0.028783     -0.016121
      1.93346      8.52765      1.68358        -0.007781     -0.057836     -0.001761
      0.00000     10.46111      9.88659        -0.002786     -0.020347      0.043972
      0.00000     12.39458      8.51942        -0.001093      0.020787     -0.042414
      1.93346     10.46111     11.25376        -0.001908     -0.018750     -0.037266
      1.93346     12.39458      7.15225        -0.001169      0.017143      0.037538
      0.01706     18.28175      9.87186         0.001491     -0.015505     -0.066467
      0.01301      4.57557      8.52988         0.004967      0.023987      0.064424
      1.95132     18.27462     11.25847        -0.009328     -0.018679      0.055746
      1.94613      4.58273      7.14649         0.005839      0.017418     -0.069853
     -0.00799      6.56789      9.87018         0.000661      0.048557     -0.016955
     -0.00623     16.28599      8.53457         0.002084     -0.036716      0.018827
      1.92533      6.56938     11.27170         0.010554      0.046458      0.006890
      1.92974     16.27724      7.13837         0.007019     -0.007766     -0.010323
      0.00000     14.32804      9.88659        -0.013107      0.070579     -0.002578
      0.00000      8.52765      8.51942        -0.010243     -0.071773      0.015743
      1.93346     14.32804     11.25376        -0.009466      0.047213     -0.010202
      1.93346      8.52765      7.15225        -0.018756     -0.050858      0.000285
      0.00000     10.46111     15.35526        -0.002184     -0.021698      0.052647
      0.00000     12.39458     13.98809        -0.002139      0.023030     -0.044018
      1.93346     10.46111      0.31642        -0.003041     -0.007625     -0.045463
      1.93346     12.39458     12.62092        -0.002407      0.015809      0.048340
      0.01255     18.27424     15.34060         0.004872     -0.018203     -0.082921
      0.01407      4.57120     13.99747         0.000279     -0.000625      0.100421
      1.94641     18.26936      0.31880         0.000593     -0.007818      0.074692
      1.94853      4.57860     12.61231         0.000409      0.008654     -0.080012
     -0.00784      6.56599     15.33754         0.000875      0.041419     -0.010022
     -0.00669     16.28333     14.00144         0.000527     -0.036676      0.012102
      1.92838      6.57307      0.32940         0.004948      0.011619      0.005919
      1.92768     16.28364     12.60114         0.006368     -0.025254     -0.002924
      0.00000     14.32804     15.35526        -0.010831      0.051327     -0.002130
      0.00000      8.52765     13.98809        -0.013166     -0.076443      0.007652
      1.93346     14.32804      0.31642        -0.018637      0.044309     -0.031563
      1.93346      8.52765     12.62092        -0.012944     -0.067819      0.011199
      3.86693     10.46111      4.41792        -0.003642     -0.004935      0.032186
      3.86693     12.39458      3.05075        -0.002507      0.015304     -0.031161
      5.80039     10.46111      5.78509        -0.004076     -0.020749     -0.050906
      5.80039     12.39458      1.68358        -0.003187      0.021620      0.044995
      3.88477     18.26226      4.39437        -0.016643      0.000842     -0.072495
      3.88416      4.58611      3.06772        -0.015618      0.019282      0.073138
      5.81500     18.27705      5.78956        -0.014956     -0.019399      0.079062
      5.81389      4.57477      1.67186        -0.021510      0.011651     -0.062952
      3.85992      6.57641      4.40595         0.002215      0.012569     -0.008363
      3.86243     16.27280      3.05787         0.003201     -0.005205      0.019204
      5.79251      6.56325      5.80924        -0.010373      0.044213     -0.011432
      5.79731     16.28425      1.66159        -0.004687     -0.037435      0.003210
      3.86693     14.32804      4.41792        -0.006387      0.032255     -0.003063
      3.86693      8.52765      3.05075        -0.005524     -0.037750      0.005377
      5.80039     14.32804      5.78509        -0.003284      0.046098     -0.020406
      5.80039      8.52765      1.68358        -0.006368     -0.062028      0.002532
      3.86693     10.46111      9.88659        -0.003832     -0.018009      0.036590
      3.86693     12.39458      8.51942        -0.003354      0.016627     -0.034063
      5.80039     10.46111     11.25376        -0.002130     -0.021616     -0.040687
      5.80039     12.39458      7.15225        -0.003035      0.020267      0.046044
      3.88498     18.27095      9.86819        -0.008483     -0.007116     -0.076838
      3.88243      4.57823      8.53296        -0.011218      0.001831      0.079590
      5.81700     18.28060     11.26028        -0.010970     -0.022312      0.058485
      5.81425      4.56356      7.14141         0.012837      0.025007     -0.073613
      3.86013      6.57167      9.87160         0.005869      0.026818     -0.020407
      3.86557     16.27780      8.53476        -0.003829     -0.024625      0.006833
      5.79351      6.56880     11.27243         0.003847      0.048840      0.005189
      5.79676     16.28487      7.13033        -0.003406     -0.029733     -0.001851
      3.86693     14.32804      9.88659         0.000834      0.024132      0.011640
      3.86693      8.52765      8.51942        -0.007286     -0.062424      0.011000
      5.80039     14.32804     11.25376        -0.008063      0.044616     -0.012671
      5.80039      8.52765      7.15225        -0.002457     -0.073928      0.004994
      3.86693     10.46111     15.35526        -0.003036     -0.018949      0.048156
      3.86693     12.39458     13.98809        -0.002601      0.019841     -0.038900
      5.80039     10.46111      0.31642        -0.003150     -0.011348     -0.051490
      5.80039     12.39458     12.62092        -0.001348      0.018751      0.052093
      3.88384     18.27015     15.34170        -0.010573     -0.002189     -0.090555
      3.88330      4.57911     13.99685        -0.005835      0.001759      0.105810
      5.81639     18.27960      0.32702         0.000969     -0.008418      0.060451
      5.81625      4.57409     12.60758         0.001510      0.012324     -0.060386
      3.86341      6.57129     15.33655        -0.000605      0.029122     -0.000544
      3.86364     16.28042     14.00157        -0.011043     -0.029304      0.007379
      5.79400      6.56724      0.33697         0.000308      0.053432     -0.018635
      5.79522     16.28591     12.59783         0.001769     -0.038464      0.000663
      3.86693     14.32804     15.35526        -0.003318      0.044048      0.007006
      3.86693      8.52765     13.98809         0.000061     -0.047052     -0.006993
      5.80039     14.32804      0.31642         0.003132      0.052918     -0.031289
      5.80039      8.52765     12.62092        -0.007762     -0.065362      0.012658
      7.36976     24.94382      8.62357        -0.055316     -0.002739     -0.140500
      0.11618      3.25394      4.10784        -0.034864      0.012733     -0.016496
      2.03608      3.28286      0.59377         0.031487     -0.004206      0.069529
      0.10150      3.28078      9.62048         0.015807     -0.005182     -0.056732
      2.02064      3.29097      6.05123         0.007984     -0.005647      0.035449
      0.09195      3.27540     15.08939         0.075497      0.037187     -0.131024
      2.02649      3.28953     11.51517        -0.008807     -0.009076      0.047358
      3.95713      3.30073      4.17072         0.048152     -0.001394     -0.107788
      5.88446      3.28051      0.58239        -0.059428     -0.001139     -0.006769
      3.95545      3.29107      9.63492         0.097867      0.015223     -0.152200
      5.88848      3.27439      6.04777         0.011845      0.017776      0.039296
      3.95601      3.29195     15.10044         0.127507      0.029415     -0.182895
      5.89129      3.28467     11.51140         0.006536     -0.000449      0.044642
      0.10844     19.58344      3.33775        -0.008753      0.000546      0.023975
      2.04527     19.55814      6.87928        -0.030124      0.031765     -0.019476
      0.10637     19.58067      8.78514         0.007673     -0.014004      0.059685
      2.03360     19.56647     12.35207        -0.047288      0.003089     -0.016058
      0.09650     19.56489     14.24496         0.033329     -0.005859      0.081608
      2.02119     19.56345      1.41118        -0.009037      0.001321     -0.030409
      3.95605     19.54732      3.29022         0.042887     -0.005785      0.120573
      5.88428     19.56951      6.88128        -0.000330     -0.004228     -0.035709
      3.96489     19.54945      8.75698         0.045776     -0.009331      0.127835
      5.89344     19.56955     12.35765        -0.030520      0.001417     -0.034037
      3.96031     19.55428     14.23661         0.090600     -0.010682      0.151105
      5.89440     19.57006      1.42058         0.002971     -0.013552     -0.046821
      7.08346      3.12549      4.73575         0.006368      0.107297      0.006148
      1.27592      3.18773     -0.05096        -0.041189      0.048232     -0.014991
      7.07776      3.19179     10.27243        -0.024630      0.053205     -0.015233
      1.26810      3.20819      5.39238         0.010784      0.039113      0.041965
      7.06416      3.18842     15.73320        -0.041570      0.045900      0.032331
      1.27232      3.21214     10.85375         0.017323      0.041251      0.062422
      3.20185      3.22346      4.82832        -0.037901      0.034998     -0.028302
      5.12550      3.20826     -0.07739         0.084091      0.045493      0.094235
      3.20190      3.21440     10.29261        -0.069153      0.034994      0.009562
      5.13101      3.21490      5.38810         0.033623      0.022819      0.047762
      3.20481      3.21788     15.75830        -0.109603      0.026400      0.031922
      5.13371      3.21006     10.85289         0.020868      0.044882      0.055071
      7.08040     19.68561      2.69533        -0.002048     -0.072718      0.010247
      1.28905     19.64948      7.53355        -0.000341     -0.032635     -0.042002
      7.08075     19.67492      8.13848        -0.016694     -0.060592      0.002434
      1.27429     19.64874     13.00750         0.047543     -0.049892     -0.070813
      7.07229     19.64460     13.59193        -0.021002     -0.029084      0.004563
      1.26693     19.64455      2.07004         0.027759     -0.042423     -0.050507
      3.19898     19.62365      2.63404        -0.026883     -0.031203      0.026198
      5.12776     19.62415      7.54508         0.057443     -0.013877     -0.050961
      3.21331     19.62018      8.09260        -0.046912     -0.022589      0.037023
      5.13686     19.63883     13.01937         0.037440     -0.037026     -0.073953
      3.20681     19.62788     13.57853        -0.073329     -0.022455     -0.013254
      5.13419     19.63746      2.07655         0.026026     -0.030664     -0.042415
      6.50151     27.03765     10.40155         0.068979     -0.037835     -0.026131
      5.51399     26.08670     11.53360        -0.034667      0.066925     -0.030271
      7.26834     26.23503     11.80154        -0.050950     -0.024697     -0.048387
      7.07359     23.44219     11.69748        -0.058779      0.035367     -0.056536
      5.36020     23.87096     11.46585        -0.042678     -0.066283     -0.034955
      6.18800     22.86600     10.25675         0.071952     -0.000317     -0.041630
      6.24184     27.16567      7.18380         0.103175      0.104478      0.123569
      6.60456     26.45820      5.58454        -0.084347     -0.015913      0.133511
      4.97536     26.30554      6.28587        -0.139072      0.087593      0.013814
      4.82504     24.05956      6.21577        -0.128068     -0.075822      0.011825
      6.42225     23.73636      5.49875        -0.072740      0.014931      0.119401
      5.96308     22.98349      7.05052         0.088715     -0.129497      0.114330
      0.51172     26.15544      8.59258        -0.045383      0.006495      0.005577
      0.36705     23.64441      8.50303        -0.053697     -0.011052      0.004963
      6.67511     24.93060     10.21077        -0.073499      0.038890     -0.023806
      6.40877     25.05220      7.17981         0.034650      0.020887      0.212599
      6.48987     26.12496     11.01572         0.073782      0.118705      0.060774
      6.31699     23.72356     10.93218         0.072189     -0.138333      0.087864
      6.04824     26.30422      6.53818         0.170158     -0.091766     -0.250481
      5.88855     23.90293      6.46252         0.140263      0.062754     -0.249476
 -----------------------------------------------------------------------------------
    total drift:                                0.080867      0.119833      0.019798


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.5819628348 eV

  energy  without entropy=     -902.6722323278  energy(sigma->0) =     -902.61205267
 
 d Force = 0.3996351E-02[ 0.326E-03, 0.767E-02]  d Energy = 0.4030841E-02-0.345E-04
 d Force =-0.4675880E+02[-0.468E+02,-0.467E+02]  d Ewald  =-0.4675881E+02 0.936E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.8637287E-02  (-0.1445661E+00)
 number of electron     595.9999781 magnetization 
 augmentation part       -4.7044220 magnetization 

  free energy =  -0.902590599078E+03  energy without entropy=  -0.902684613743E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4534472E-02  (-0.4866904E-02)
 number of electron     595.9999781 magnetization 
 augmentation part       -4.7095571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7697
  0.7697

  free energy =  -0.902595133551E+03  energy without entropy=  -0.902680977357E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1012693E-03  (-0.2021098E-03)
 number of electron     595.9999781 magnetization 
 augmentation part       -4.7061108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6313
  0.7888  0.4739

  free energy =  -0.902595032282E+03  energy without entropy=  -0.902691848728E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3712972E-03  (-0.8113799E-04)
 number of electron     595.9999781 magnetization 
 augmentation part       -4.7078290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1356
  2.0304  1.0125  0.3638

  free energy =  -0.902594660985E+03  energy without entropy=  -0.902684537402E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.3807004E-04  (-0.6507265E-04)
 number of electron     595.9999781 magnetization 
 augmentation part       -4.7074745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0801
  2.1160  1.0452  0.7840  0.3750

  free energy =  -0.902594622914E+03  energy without entropy=  -0.902684995848E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1510164E-04  (-0.2643868E-04)
 number of electron     595.9999781 magnetization 
 augmentation part       -4.7051729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9992
  2.2042  0.3694  0.8586  0.7818  0.7818

  free energy =  -0.902594638016E+03  energy without entropy=  -0.902685490406E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.4637921E-05  (-0.3168081E-05)
 number of electron     595.9999781 magnetization 
 augmentation part       -4.7051729 magnetization 

  free energy =  -0.902594633378E+03  energy without entropy=  -0.902685449058E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6381       2 -87.6376       3 -87.6330       4 -87.6348       5 -88.0293
       6 -88.0340       7 -88.0256       8 -88.0244       9 -87.6351      10 -87.6309
      11 -87.6234      12 -87.6239      13 -87.6503      14 -87.6548      15 -87.6441
      16 -87.6490      17 -87.6341      18 -87.6356      19 -87.6337      20 -87.6329
      21 -88.0353      22 -88.0282      23 -88.0310      24 -88.0260      25 -87.6266
      26 -87.6299      27 -87.6251      28 -87.6215      29 -87.6480      30 -87.6449
      31 -87.6452      32 -87.6443      33 -87.6347      34 -87.6328      35 -87.6345
      36 -87.6343      37 -88.0233      38 -88.0299      39 -88.0271      40 -88.0266
      41 -87.6270      42 -87.6228      43 -87.6228      44 -87.6252      45 -87.6435
      46 -87.6460      47 -87.6440      48 -87.6455      49 -87.6313      50 -87.6313
      51 -87.6366      52 -87.6363      53 -88.0235      54 -88.0285      55 -88.0230
      56 -88.0290      57 -87.6193      58 -87.6166      59 -87.6233      60 -87.6214
      61 -87.6431      62 -87.6441      63 -87.6456      64 -87.6478      65 -87.6326
      66 -87.6322      67 -87.6338      68 -87.6365      69 -88.0295      70 -88.0255
      71 -88.0340      72 -88.0195      73 -87.6233      74 -87.6207      75 -87.6230
      76 -87.6257      77 -87.6412      78 -87.6450      79 -87.6426      80 -87.6458
      81 -87.6335      82 -87.6331      83 -87.6361      84 -87.6344      85 -88.0247
      86 -88.0299      87 -88.0223      88 -88.0278      89 -87.6220      90 -87.6221
      91 -87.6263      92 -87.6251      93 -87.6450      94 -87.6429      95 -87.6432
      96 -87.6429      97 -86.2471      98 -74.8549      99 -74.8321     100 -74.8219
     101 -74.8247     102 -74.8018     103 -74.8062     104 -74.8076     105 -74.7930
     106 -74.8005     107 -74.7468     108 -74.8111     109 -74.7920     110 -74.8327
     111 -74.8319     112 -74.8225     113 -74.8142     114 -74.8092     115 -74.8230
     116 -74.8043     117 -74.7737     118 -74.8057     119 -74.8031     120 -74.8065
     121 -74.7696     122 -38.2853     123 -38.2174     124 -38.1755     125 -38.2000
     126 -38.1743     127 -38.1368     128 -38.1457     129 -38.1222     130 -38.1320
     131 -38.0924     132 -38.1644     133 -38.1132     134 -38.2188     135 -38.1814
     136 -38.1951     137 -38.1476     138 -38.1538     139 -38.1783     140 -38.1332
     141 -38.0897     142 -38.1183     143 -38.1178     144 -38.1383     145 -38.0988
     146 -35.0024     147 -34.7866     148 -34.6430     149 -34.6395     150 -34.7898
     151 -34.9975     152 -35.0298     153 -34.6309     154 -34.7754     155 -34.7683
     156 -34.6280     157 -35.0233     158 -33.4222     159 -33.4208     160 -66.0018
     161 -65.9842     162 -52.1237     163 -52.1241     164 -52.0998     165 -52.0956
 
 
 
 E-fermi :   2.2780     XC(G=0):  -6.8165     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5035      2.00000
      2     -19.4988      2.00000
      3     -19.4776      2.00000
      4     -19.4732      2.00000
      5     -19.4707      2.00000
      6     -19.4645      2.00000
      7     -19.0201      2.00000
      8     -19.0045      2.00000
      9     -18.9986      2.00000
     10     -18.9975      2.00000
     11     -18.9958      2.00000
     12     -18.9937      2.00000
     13     -18.9897      2.00000
     14     -18.9884      2.00000
     15     -18.9861      2.00000
     16     -18.9788      2.00000
     17     -18.9768      2.00000
     18     -18.9645      2.00000
     19     -18.5625      2.00000
     20     -18.5529      2.00000
     21     -18.5517      2.00000
     22     -18.5472      2.00000
     23     -18.5133      2.00000
     24     -18.5101      2.00000
     25     -15.4260      2.00000
     26     -15.2016      2.00000
     27     -10.4809      2.00000
     28     -10.4266      2.00000
     29     -10.2127      2.00000
     30      -9.8666      2.00000
     31      -9.7438      2.00000
     32      -9.7427      2.00000
     33      -9.4254      2.00000
     34      -9.4190      2.00000
     35      -9.4163      2.00000
     36      -9.0226      2.00000
     37      -9.0182      2.00000
     38      -8.9238      2.00000
     39      -8.8063      2.00000
     40      -8.6135      2.00000
     41      -8.6090      2.00000
     42      -8.3739      2.00000
     43      -8.3736      2.00000
     44      -8.3432      2.00000
     45      -8.2593      2.00000
     46      -8.2578      2.00000
     47      -8.2355      2.00000
     48      -8.2348      2.00000
     49      -8.1519      2.00000
     50      -8.1058      2.00000
     51      -8.1037      2.00000
     52      -8.1031      2.00000
     53      -8.1007      2.00000
     54      -8.0884      2.00000
     55      -8.0874      2.00000
     56      -8.0241      2.00000
     57      -8.0189      2.00000
     58      -8.0178      2.00000
     59      -8.0161      2.00000
     60      -8.0143      2.00000
     61      -8.0103      2.00000
     62      -8.0034      2.00000
     63      -8.0019      2.00000
     64      -7.8167      2.00000
     65      -7.8155      2.00000
     66      -7.8127      2.00000
     67      -7.8101      2.00000
     68      -7.7927      2.00000
     69      -7.7830      2.00000
     70      -7.6712      2.00000
     71      -7.4246      2.00000
     72      -7.4210      2.00000
     73      -7.3733      2.00000
     74      -7.3719      2.00000
     75      -7.3703      2.00000
     76      -7.3694      2.00000
     77      -7.2099      2.00000
     78      -7.2045      2.00000
     79      -7.1985      2.00000
     80      -7.1946      2.00000
     81      -7.0092      2.00000
     82      -7.0036      2.00000
     83      -6.9635      2.00000
     84      -6.8595      2.00000
     85      -6.8584      2.00000
     86      -6.7505      2.00000
     87      -6.7490      2.00000
     88      -6.7468      2.00000
     89      -6.7456      2.00000
     90      -6.4345      2.00000
     91      -6.1772      2.00000
     92      -6.1740      2.00000
     93      -6.1600      2.00000
     94      -6.1587      2.00000
     95      -6.1025      2.00000
     96      -6.1018      2.00000
     97      -6.1002      2.00000
     98      -6.0342      2.00000
     99      -6.0324      2.00000
    100      -6.0316      2.00000
    101      -6.0300      2.00000
    102      -6.0295      2.00000
    103      -5.6405      2.00000
    104      -5.4721      2.00000
    105      -5.4645      2.00000
    106      -5.4199      2.00000
    107      -5.4116      2.00000
    108      -5.3697      2.00000
    109      -5.3690      2.00000
    110      -5.3677      2.00000
    111      -5.3672      2.00000
    112      -5.1039      2.00000
    113      -5.1037      2.00000
    114      -5.1031      2.00000
    115      -5.1030      2.00000
    116      -5.0586      2.00000
    117      -4.9911      2.00000
    118      -4.9903      2.00000
    119      -4.8574      2.00000
    120      -4.8506      2.00000
    121      -4.8501      2.00000
    122      -4.8490      2.00000
    123      -4.7014      2.00000
    124      -4.6674      2.00000
    125      -4.6628      2.00000
    126      -4.6610      2.00000
    127      -4.6592      2.00000
    128      -4.6402      2.00000
    129      -4.6363      2.00000
    130      -4.6347      2.00000
    131      -4.6322      2.00000
    132      -4.5084      2.00000
    133      -4.3804      2.00000
    134      -4.3766      2.00000
    135      -4.3156      2.00000
    136      -4.3141      2.00000
    137      -4.2226      2.00000
    138      -4.1486      2.00000
    139      -4.1466      2.00000
    140      -4.0689      2.00000
    141      -4.0680      2.00000
    142      -4.0450      2.00000
    143      -4.0013      2.00000
    144      -3.9412      2.00000
    145      -3.8532      2.00000
    146      -3.7107      2.00000
    147      -3.7075      2.00000
    148      -3.5784      2.00000
    149      -3.5768      2.00000
    150      -3.4099      2.00000
    151      -3.4079      2.00000
    152      -3.3886      2.00000
    153      -3.3824      2.00000
    154      -3.3816      2.00000
    155      -3.3770      2.00000
    156      -3.3752      2.00000
    157      -3.3528      2.00000
    158      -3.3419      2.00000
    159      -3.3415      2.00000
    160      -3.3362      2.00000
    161      -3.3345      2.00000
    162      -3.3279      2.00000
    163      -3.1745      2.00000
    164      -3.0907      2.00000
    165      -3.0871      2.00000
    166      -2.9097      2.00000
    167      -2.9062      2.00000
    168      -2.8239      2.00000
    169      -2.8200      2.00000
    170      -2.8173      2.00000
    171      -2.8107      2.00000
    172      -2.6554      2.00000
    173      -2.6522      2.00000
    174      -2.6476      2.00000
    175      -2.6455      2.00000
    176      -2.6071      2.00000
    177      -2.5368      2.00000
    178      -2.5114      2.00000
    179      -2.4919      2.00000
    180      -2.4885      2.00000
    181      -2.4245      2.00000
    182      -2.4242      2.00000
    183      -2.4211      2.00000
    184      -2.4180      2.00000
    185      -2.4155      2.00000
    186      -2.4105      2.00000
    187      -2.4031      2.00000
    188      -2.4025      2.00000
    189      -2.3987      2.00000
    190      -2.3968      2.00000
    191      -2.3731      2.00000
    192      -2.3065      2.00000
    193      -2.3046      2.00000
    194      -2.3007      2.00000
    195      -2.2971      2.00000
    196      -2.2922      2.00000
    197      -2.0955      2.00000
    198      -2.0925      2.00000
    199      -2.0659      2.00000
    200      -2.0652      2.00000
    201      -2.0313      2.00000
    202      -1.9850      2.00000
    203      -1.9631      2.00000
    204      -1.9621      2.00000
    205      -1.9604      2.00000
    206      -1.9598      2.00000
    207      -1.8758      2.00000
    208      -1.8494      2.00000
    209      -1.8474      2.00000
    210      -1.8462      2.00000
    211      -1.8441      2.00000
    212      -1.7371      2.00000
    213      -1.7350      2.00000
    214      -1.6541      2.00000
    215      -1.6479      2.00000
    216      -1.6207      2.00000
    217      -1.5860      2.00000
    218      -1.5488      2.00000
    219      -1.4273      2.00000
    220      -1.4262      2.00000
    221      -1.3644      2.00000
    222      -1.2747      2.00000
    223      -1.2712      2.00000
    224      -1.2650      2.00000
    225      -1.2364      2.00000
    226      -1.2360      2.00000
    227      -1.1976      2.00000
    228      -1.0876      2.00000
    229      -1.0865      2.00000
    230      -1.0840      2.00000
    231      -1.0834      2.00000
    232      -1.0642      2.00000
    233      -1.0620      2.00000
    234      -1.0291      2.00000
    235      -1.0278      2.00000
    236      -1.0262      2.00000
    237      -1.0251      2.00000
    238      -0.9025      2.00000
    239      -0.8977      2.00000
    240      -0.8741      2.00000
    241      -0.8684      2.00000
    242      -0.8644      2.00000
    243      -0.8606      2.00000
    244      -0.7805      2.00000
    245      -0.7796      2.00000
    246      -0.5955      2.00000
    247      -0.5915      2.00000
    248      -0.4795      2.00000
    249      -0.4793      2.00000
    250      -0.4622      2.00000
    251      -0.4609      2.00000
    252      -0.4335      2.00000
    253      -0.4330      2.00000
    254      -0.4315      2.00000
    255      -0.4302      2.00000
    256      -0.4092      2.00000
    257      -0.3358      2.00000
    258      -0.3320      2.00000
    259      -0.2685      2.00000
    260      -0.2664      2.00000
    261      -0.2307      2.00000
    262      -0.2272      2.00000
    263      -0.2264      2.00000
    264      -0.2229      2.00000
    265      -0.0781      2.00000
    266      -0.0756      2.00000
    267      -0.0214      2.00000
    268       0.0252      2.00000
    269       0.0275      2.00000
    270       0.0854      2.00000
    271       0.1164      2.00000
    272       0.1184      2.00000
    273       0.1198      2.00000
    274       0.1233      2.00000
    275       0.1764      2.00000
    276       0.1773      2.00000
    277       0.2829      2.00000
    278       0.2855      2.00000
    279       0.3663      2.00000
    280       0.3664      2.00000
    281       0.4468      2.00000
    282       0.4479      2.00000
    283       0.5134      2.00000
    284       0.5139      2.00000
    285       0.5166      2.00000
    286       0.5170      2.00000
    287       0.5759      2.00000
    288       0.6885      2.00000
    289       0.7894      2.00000
    290       0.7944      2.00000
    291       0.8028      2.00000
    292       0.8061      2.00000
    293       0.9002      2.00000
    294       1.0193      2.00000
    295       1.3182      2.00000
    296       1.4464      2.00000
    297       1.7286      2.00072
    298       2.1068      2.00594
    299       2.3382      0.51525
    300       2.4644     -0.03320
    301       2.4694     -0.04013
    302       2.5457     -0.06750
    303       2.5468     -0.06721
    304       2.5475     -0.06699
    305       2.5489     -0.06657
    306       2.6305     -0.03182
    307       2.8063     -0.00120
    308       2.9143     -0.00007
    309       2.9151     -0.00006
    310       3.0233     -0.00000
    311       3.1090     -0.00000
    312       3.1092     -0.00000
    313       3.2069     -0.00000
    314       3.2132     -0.00000
    315       3.2306     -0.00000
    316       3.2320     -0.00000
    317       3.2916     -0.00000
    318       3.2937     -0.00000
    319       3.2948     -0.00000
    320       3.2962     -0.00000
    321       3.2975     -0.00000
    322       3.3599     -0.00000
    323       3.3619     -0.00000
    324       3.3869     -0.00000
    325       3.3881     -0.00000
    326       3.4175     -0.00000
    327       3.4184     -0.00000
    328       3.4676     -0.00000
    329       3.4772     -0.00000
    330       3.4795     -0.00000
    331       3.4805     -0.00000
    332       3.4835     -0.00000
    333       3.4910     -0.00000
    334       3.5689     -0.00000
    335       3.5703     -0.00000
    336       3.5704     -0.00000
    337       3.5712     -0.00000
    338       3.6426     -0.00000
    339       3.6436     -0.00000
    340       3.6530     -0.00000
    341       3.6552     -0.00000
    342       3.9056     -0.00000
    343       3.9063     -0.00000
    344       4.0225     -0.00000
    345       4.0455     -0.00000
    346       4.0479     -0.00000
    347       4.0506     -0.00000
    348       4.0510     -0.00000
    349       4.1272     -0.00000
    350       4.1294     -0.00000
    351       4.1353     -0.00000
    352       4.1361     -0.00000
    353       4.1694     -0.00000
    354       4.1833     -0.00000
    355       4.3723     -0.00000
    356       4.3735     -0.00000
    357       4.3739     -0.00000
    358       4.3750     -0.00000
    359       4.3838     -0.00000
    360       4.4106     -0.00000
    361       4.4127     -0.00000
    362       4.4179     -0.00000
    363       4.4603     -0.00000
    364       4.4620     -0.00000
    365       4.5768     -0.00000
    366       4.6262     -0.00000
    367       4.7375     -0.00000
    368       4.7383     -0.00000
    369       4.7401     -0.00000
    370       4.7417     -0.00000
    371       4.7675     -0.00000
    372       4.8371     -0.00000
    373       4.8383     -0.00000
    374       4.8901     -0.00000
    375       4.9337     -0.00000
    376       4.9348     -0.00000
    377       4.9391     -0.00000
    378       4.9407     -0.00000
    379       4.9778     -0.00000
    380       4.9782     -0.00000
    381       5.0723     -0.00000
    382       5.0725     -0.00000
    383       5.0903     -0.00000
    384       5.0924     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3674      2.00000
      2     -19.3642      2.00000
      3     -19.3470      2.00000
      4     -19.3458      2.00000
      5     -19.3426      2.00000
      6     -19.3404      2.00000
      7     -19.3373      2.00000
      8     -19.3329      2.00000
      9     -19.3179      2.00000
     10     -19.3166      2.00000
     11     -19.3090      2.00000
     12     -19.2993      2.00000
     13     -18.7143      2.00000
     14     -18.6996      2.00000
     15     -18.6918      2.00000
     16     -18.6892      2.00000
     17     -18.6667      2.00000
     18     -18.6615      2.00000
     19     -18.6589      2.00000
     20     -18.6568      2.00000
     21     -18.6510      2.00000
     22     -18.6489      2.00000
     23     -18.6284      2.00000
     24     -18.6265      2.00000
     25     -15.4260      2.00000
     26     -15.2015      2.00000
     27     -10.4808      2.00000
     28     -10.4266      2.00000
     29      -9.6854      2.00000
     30      -9.6841      2.00000
     31      -9.3530      2.00000
     32      -9.3492      2.00000
     33      -9.2456      2.00000
     34      -9.2446      2.00000
     35      -9.2443      2.00000
     36      -9.2430      2.00000
     37      -8.9535      2.00000
     38      -8.9515      2.00000
     39      -8.9506      2.00000
     40      -8.9461      2.00000
     41      -8.9422      2.00000
     42      -8.9351      2.00000
     43      -8.8065      2.00000
     44      -8.6282      2.00000
     45      -8.6253      2.00000
     46      -8.6207      2.00000
     47      -8.6145      2.00000
     48      -8.4787      2.00000
     49      -8.4689      2.00000
     50      -8.2796      2.00000
     51      -8.2777      2.00000
     52      -8.2709      2.00000
     53      -8.2661      2.00000
     54      -8.1518      2.00000
     55      -7.9919      2.00000
     56      -7.9919      2.00000
     57      -7.9906      2.00000
     58      -7.9896      2.00000
     59      -7.9377      2.00000
     60      -7.9363      2.00000
     61      -7.9311      2.00000
     62      -7.9275      2.00000
     63      -7.9190      2.00000
     64      -7.9108      2.00000
     65      -7.6724      2.00000
     66      -7.6722      2.00000
     67      -7.6704      2.00000
     68      -7.6688      2.00000
     69      -7.6465      2.00000
     70      -7.6447      2.00000
     71      -7.6426      2.00000
     72      -7.6356      2.00000
     73      -7.2856      2.00000
     74      -7.2818      2.00000
     75      -7.2766      2.00000
     76      -7.2689      2.00000
     77      -7.2467      2.00000
     78      -7.2440      2.00000
     79      -7.2425      2.00000
     80      -7.2365      2.00000
     81      -7.2286      2.00000
     82      -7.2265      2.00000
     83      -7.2226      2.00000
     84      -7.2189      2.00000
     85      -7.2116      2.00000
     86      -7.2064      2.00000
     87      -6.5139      2.00000
     88      -6.5121      2.00000
     89      -6.5117      2.00000
     90      -6.5098      2.00000
     91      -6.0938      2.00000
     92      -6.0903      2.00000
     93      -6.0796      2.00000
     94      -6.0760      2.00000
     95      -6.0527      2.00000
     96      -6.0461      2.00000
     97      -6.0330      2.00000
     98      -6.0068      2.00000
     99      -6.0033      2.00000
    100      -5.9912      2.00000
    101      -5.9866      2.00000
    102      -5.9092      2.00000
    103      -5.9067      2.00000
    104      -5.4551      2.00000
    105      -5.4470      2.00000
    106      -5.3229      2.00000
    107      -5.3145      2.00000
    108      -5.3069      2.00000
    109      -5.2978      2.00000
    110      -4.9713      2.00000
    111      -4.9697      2.00000
    112      -4.9688      2.00000
    113      -4.9680      2.00000
    114      -4.8426      2.00000
    115      -4.8316      2.00000
    116      -4.7974      2.00000
    117      -4.7966      2.00000
    118      -4.7915      2.00000
    119      -4.7898      2.00000
    120      -4.7012      2.00000
    121      -4.5262      2.00000
    122      -4.5249      2.00000
    123      -4.5221      2.00000
    124      -4.5187      2.00000
    125      -4.3053      2.00000
    126      -4.3031      2.00000
    127      -4.3019      2.00000
    128      -4.2989      2.00000
    129      -4.2751      2.00000
    130      -4.2657      2.00000
    131      -4.2232      2.00000
    132      -4.2093      2.00000
    133      -4.2069      2.00000
    134      -4.2050      2.00000
    135      -4.2014      2.00000
    136      -4.0479      2.00000
    137      -3.9413      2.00000
    138      -3.9141      2.00000
    139      -3.9128      2.00000
    140      -3.9101      2.00000
    141      -3.9080      2.00000
    142      -3.8541      2.00000
    143      -3.6312      2.00000
    144      -3.6293      2.00000
    145      -3.5514      2.00000
    146      -3.5494      2.00000
    147      -3.5461      2.00000
    148      -3.5455      2.00000
    149      -3.2830      2.00000
    150      -3.2823      2.00000
    151      -3.2791      2.00000
    152      -3.2778      2.00000
    153      -3.1983      2.00000
    154      -3.1871      2.00000
    155      -3.1763      2.00000
    156      -3.1703      2.00000
    157      -3.1540      2.00000
    158      -3.0795      2.00000
    159      -3.0762      2.00000
    160      -3.0705      2.00000
    161      -3.0698      2.00000
    162      -2.9734      2.00000
    163      -2.9703      2.00000
    164      -2.9690      2.00000
    165      -2.9660      2.00000
    166      -2.9355      2.00000
    167      -2.9322      2.00000
    168      -2.9298      2.00000
    169      -2.9277      2.00000
    170      -2.8814      2.00000
    171      -2.8798      2.00000
    172      -2.8769      2.00000
    173      -2.8762      2.00000
    174      -2.8510      2.00000
    175      -2.8499      2.00000
    176      -2.7429      2.00000
    177      -2.7230      2.00000
    178      -2.7138      2.00000
    179      -2.6927      2.00000
    180      -2.5901      2.00000
    181      -2.5894      2.00000
    182      -2.4225      2.00000
    183      -2.4210      2.00000
    184      -2.4134      2.00000
    185      -2.3741      2.00000
    186      -2.3249      2.00000
    187      -2.3204      2.00000
    188      -2.3188      2.00000
    189      -2.3151      2.00000
    190      -2.3019      2.00000
    191      -2.3008      2.00000
    192      -2.2992      2.00000
    193      -2.2979      2.00000
    194      -2.1535      2.00000
    195      -2.1483      2.00000
    196      -2.1447      2.00000
    197      -2.1443      2.00000
    198      -2.1363      2.00000
    199      -2.1268      2.00000
    200      -2.1246      2.00000
    201      -2.1221      2.00000
    202      -2.1211      2.00000
    203      -2.1205      2.00000
    204      -2.1199      2.00000
    205      -2.1121      2.00000
    206      -2.0280      2.00000
    207      -2.0250      2.00000
    208      -1.9862      2.00000
    209      -1.9090      2.00000
    210      -1.9085      2.00000
    211      -1.8773      2.00000
    212      -1.8603      2.00000
    213      -1.8586      2.00000
    214      -1.8546      2.00000
    215      -1.8542      2.00000
    216      -1.7186      2.00000
    217      -1.7112      2.00000
    218      -1.7079      2.00000
    219      -1.7054      2.00000
    220      -1.6351      2.00000
    221      -1.6304      2.00000
    222      -1.6130      2.00000
    223      -1.6050      2.00000
    224      -1.6044      2.00000
    225      -1.6039      2.00000
    226      -1.6028      2.00000
    227      -1.6022      2.00000
    228      -1.5473      2.00000
    229      -1.5030      2.00000
    230      -1.5003      2.00000
    231      -1.4989      2.00000
    232      -1.4984      2.00000
    233      -1.3671      2.00000
    234      -1.2883      2.00000
    235      -1.2860      2.00000
    236      -1.1963      2.00000
    237      -1.1937      2.00000
    238      -1.1889      2.00000
    239      -1.1867      2.00000
    240      -1.1184      2.00000
    241      -1.1148      2.00000
    242      -1.0187      2.00000
    243      -1.0129      2.00000
    244      -1.0040      2.00000
    245      -1.0014      2.00000
    246      -0.9568      2.00000
    247      -0.9550      2.00000
    248      -0.9536      2.00000
    249      -0.9515      2.00000
    250      -0.9500      2.00000
    251      -0.9493      2.00000
    252      -0.8635      2.00000
    253      -0.6271      2.00000
    254      -0.6237      2.00000
    255      -0.5533      2.00000
    256      -0.5525      2.00000
    257      -0.5520      2.00000
    258      -0.5511      2.00000
    259      -0.5165      2.00000
    260      -0.5159      2.00000
    261      -0.5123      2.00000
    262      -0.5120      2.00000
    263      -0.4856      2.00000
    264      -0.4845      2.00000
    265      -0.4831      2.00000
    266      -0.4825      2.00000
    267      -0.3678      2.00000
    268      -0.3671      2.00000
    269      -0.2452      2.00000
    270      -0.2424      2.00000
    271      -0.2400      2.00000
    272      -0.2371      2.00000
    273      -0.1416      2.00000
    274      -0.1364      2.00000
    275      -0.0837      2.00000
    276      -0.0819      2.00000
    277      -0.0476      2.00000
    278      -0.0453      2.00000
    279       0.0221      2.00000
    280       0.0267      2.00000
    281       0.0297      2.00000
    282       0.0304      2.00000
    283       0.1181      2.00000
    284       0.1206      2.00000
    285       0.1228      2.00000
    286       0.1250      2.00000
    287       0.4329      2.00000
    288       0.4343      2.00000
    289       0.4361      2.00000
    290       0.4365      2.00000
    291       0.6156      2.00000
    292       0.6163      2.00000
    293       0.6171      2.00000
    294       0.6178      2.00000
    295       0.6538      2.00000
    296       0.6596      2.00000
    297       1.7242      2.00064
    298       2.1107      1.99757
    299       2.5176     -0.07069
    300       2.5221     -0.07091
    301       2.7865     -0.00191
    302       2.7879     -0.00185
    303       3.0160     -0.00000
    304       3.0204     -0.00000
    305       3.3182     -0.00000
    306       3.3264     -0.00000
    307       3.3419     -0.00000
    308       3.3433     -0.00000
    309       3.3445     -0.00000
    310       3.3452     -0.00000
    311       3.4379     -0.00000
    312       3.4389     -0.00000
    313       3.4399     -0.00000
    314       3.4406     -0.00000
    315       3.6409     -0.00000
    316       3.6446     -0.00000
    317       3.6639     -0.00000
    318       3.6664     -0.00000
    319       3.6688     -0.00000
    320       3.6703     -0.00000
    321       3.6877     -0.00000
    322       3.6927     -0.00000
    323       3.7003     -0.00000
    324       3.7036     -0.00000
    325       3.7731     -0.00000
    326       3.7750     -0.00000
    327       3.7808     -0.00000
    328       3.7829     -0.00000
    329       4.0788     -0.00000
    330       4.0792     -0.00000
    331       4.0834     -0.00000
    332       4.0847     -0.00000
    333       4.1002     -0.00000
    334       4.1071     -0.00000
    335       4.2298     -0.00000
    336       4.2323     -0.00000
    337       4.2379     -0.00000
    338       4.2394     -0.00000
    339       4.3923     -0.00000
    340       4.3930     -0.00000
    341       4.3970     -0.00000
    342       4.4009     -0.00000
    343       4.4961     -0.00000
    344       4.4996     -0.00000
    345       4.5008     -0.00000
    346       4.5008     -0.00000
    347       4.5087     -0.00000
    348       4.5135     -0.00000
    349       4.5433     -0.00000
    350       4.5446     -0.00000
    351       4.5467     -0.00000
    352       4.5492     -0.00000
    353       4.5709     -0.00000
    354       4.5847     -0.00000
    355       4.8291     -0.00000
    356       4.8314     -0.00000
    357       4.8355     -0.00000
    358       4.8374     -0.00000
    359       4.9571     -0.00000
    360       4.9587     -0.00000
    361       5.0006     -0.00000
    362       5.0021     -0.00000
    363       5.0033     -0.00000
    364       5.0038     -0.00000
    365       5.0126     -0.00000
    366       5.0157     -0.00000
    367       5.1238     -0.00000
    368       5.1255     -0.00000
    369       5.1341     -0.00000
    370       5.1350     -0.00000
    371       5.1568     -0.00000
    372       5.1684     -0.00000
    373       5.3038     -0.00000
    374       5.3108     -0.00000
    375       5.3850     -0.00000
    376       5.3878     -0.00000
    377       5.3882     -0.00000
    378       5.3911     -0.00000
    379       5.4296     -0.00000
    380       5.4318     -0.00000
    381       5.4332     -0.00000
    382       5.4349     -0.00000
    383       5.6370     -0.00000
    384       5.6746     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.414  36.861  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
 -0.000  -0.000   0.000   4.255  -0.000   0.000   7.933  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.933  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.003  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.001   0.000   0.000  -0.000  -0.000
  0.001   0.002   2.899  -0.003   0.000  -0.649   0.000   0.000
 -0.003  -0.001  -0.003   2.892   0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000   0.000   0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23178.40682-33267.45197 23567.74032    60.02095   -52.33207    98.49387
  Hartree 30047.09657-24083.89588 29315.95240    35.85558   -47.10992    69.24368
  E(xc)   -2172.84687 -2176.11156 -2169.70136     0.09125    -0.03638     0.09007
  Local  -60650.00542 49845.35437-60216.00361   -92.33051    98.34668  -165.22512
  n-local  2962.81636  2965.95373  2978.67018     0.74143     0.58014     0.64333
  augment  -398.11011  -384.92215  -397.61793    -0.16088     0.01971    -0.09402
  Kinetic  6763.78144  6810.24266  6602.94770    -4.25963     1.10635    -3.16722
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -6.5101991    -28.4798051    -55.6612904     -0.0417976      0.5745117     -0.0154063
  in kB       -2.8877054    -12.6326840    -24.6894769     -0.0185400      0.2548341     -0.0068337
  external PRESSURE =     -13.4032888 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.165E-01 0.277E+02 0.167E+01   -.121E-01 -.277E+02 -.167E+01   -.515E-02 -.596E-01 0.486E-01   -.682E-04 -.977E-03 -.133E-04
   0.293E-02 -.161E+02 0.169E+01   -.546E-03 0.161E+02 -.168E+01   -.291E-02 0.620E-01 -.535E-01   -.595E-04 0.128E-02 0.724E-04
   0.531E-01 0.275E+02 0.161E+01   -.479E-01 -.275E+02 -.158E+01   -.642E-02 -.615E-01 -.696E-01   -.208E-04 -.960E-03 0.119E-03
   0.488E-01 -.165E+02 0.824E+00   -.440E-01 0.164E+02 -.843E+00   -.534E-02 0.678E-01 0.590E-01   -.251E-04 0.116E-02 -.124E-03
   0.219E+01 -.146E+03 -.357E+02   -.221E+01 0.145E+03 0.372E+02   0.414E-01 0.138E+01 -.150E+01   -.878E-03 0.150E-03 0.610E-03
   0.376E+01 0.160E+03 0.568E+02   -.374E+01 -.159E+03 -.583E+02   -.783E-02 -.137E+01 0.161E+01   -.108E-02 0.310E-03 0.387E-03
   0.283E+01 -.140E+03 0.655E+02   -.289E+01 0.139E+03 -.669E+02   0.678E-01 0.139E+01 0.143E+01   -.584E-03 -.776E-03 -.624E-03
   0.234E+01 0.164E+03 -.472E+02   -.244E+01 -.162E+03 0.486E+02   0.107E+00 -.141E+01 -.148E+01   -.575E-03 0.430E-03 0.159E-03
   0.517E+00 0.107E+03 0.702E+01   -.495E+00 -.107E+03 -.734E+01   -.174E-01 0.418E+00 0.303E+00   -.488E-03 -.349E-02 0.376E-03
   0.249E+00 -.989E+02 0.317E+01   -.229E+00 0.992E+02 -.280E+01   -.165E-01 -.411E+00 -.363E+00   -.408E-03 0.342E-02 0.401E-03
   0.719E+00 0.104E+03 0.138E+01   -.683E+00 -.105E+03 -.952E+00   -.262E-01 0.378E+00 -.432E+00   -.191E-03 -.350E-02 0.107E-02
   0.599E+00 -.101E+03 0.542E+01   -.566E+00 0.101E+03 -.586E+01   -.190E-01 -.326E+00 0.443E+00   -.133E-03 0.349E-02 -.622E-03
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   0.422E+02 0.895E+02 0.356E+02   -.475E+02 -.903E+02 -.404E+02   0.530E+01 0.827E+00 0.480E+01   -.709E-03 0.942E-04 -.111E-03
   0.424E+02 0.951E+02 -.330E+02   -.478E+02 -.959E+02 0.377E+02   0.538E+01 0.850E+00 -.471E+01   0.276E-04 0.571E-04 -.270E-04
   0.407E+02 0.883E+02 0.289E+02   -.459E+02 -.890E+02 -.336E+02   0.523E+01 0.782E+00 0.473E+01   -.351E-03 -.108E-03 0.508E-04
   0.415E+02 0.901E+02 -.280E+02   -.468E+02 -.909E+02 0.327E+02   0.527E+01 0.779E+00 -.472E+01   -.343E-03 -.990E-04 0.638E-03
   0.412E+02 0.940E+02 0.307E+02   -.464E+02 -.947E+02 -.354E+02   0.524E+01 0.741E+00 0.469E+01   0.681E-03 -.258E-04 0.206E-03
   0.413E+02 0.880E+02 -.338E+02   -.466E+02 -.888E+02 0.385E+02   0.525E+01 0.775E+00 -.472E+01   -.562E-03 -.169E-03 0.433E-03
   0.411E+02 0.880E+02 0.352E+02   -.463E+02 -.886E+02 -.399E+02   0.526E+01 0.671E+00 0.470E+01   0.718E-03 0.295E-03 0.452E-03
   0.416E+02 0.936E+02 -.332E+02   -.469E+02 -.943E+02 0.380E+02   0.528E+01 0.760E+00 -.477E+01   -.796E-03 -.128E-03 0.159E-03
   0.414E+02 0.878E+02 0.286E+02   -.466E+02 -.886E+02 -.332E+02   0.523E+01 0.762E+00 0.469E+01   -.528E-04 -.368E-04 -.285E-03
   0.430E+02 -.948E+02 0.367E+02   -.485E+02 0.957E+02 -.414E+02   0.541E+01 -.949E+00 0.474E+01   -.956E-03 0.128E-03 -.703E-03
   0.410E+02 -.842E+02 -.291E+02   -.463E+02 0.850E+02 0.338E+02   0.531E+01 -.880E+00 -.474E+01   -.115E-02 -.149E-03 0.709E-03
   0.415E+02 -.819E+02 0.338E+02   -.469E+02 0.827E+02 -.386E+02   0.537E+01 -.891E+00 0.474E+01   -.748E-03 -.349E-03 -.528E-03
   0.408E+02 -.893E+02 -.379E+02   -.461E+02 0.901E+02 0.425E+02   0.527E+01 -.809E+00 -.470E+01   -.497E-03 0.223E-03 0.297E-03
   0.413E+02 -.894E+02 0.250E+02   -.465E+02 0.902E+02 -.297E+02   0.530E+01 -.800E+00 0.471E+01   -.178E-03 0.220E-03 -.223E-03
   0.418E+02 -.933E+02 -.287E+02   -.471E+02 0.940E+02 0.334E+02   0.527E+01 -.812E+00 -.477E+01   -.541E-03 0.235E-03 0.176E-04
   0.414E+02 -.919E+02 0.357E+02   -.467E+02 0.926E+02 -.403E+02   0.526E+01 -.768E+00 0.469E+01   -.167E-03 0.314E-03 -.248E-03
   0.417E+02 -.793E+02 -.286E+02   -.468E+02 0.799E+02 0.333E+02   0.520E+01 -.621E+00 -.468E+01   0.117E-02 -.191E-03 -.430E-03
   0.415E+02 -.823E+02 0.329E+02   -.467E+02 0.830E+02 -.375E+02   0.519E+01 -.729E+00 0.472E+01   -.501E-03 -.111E-03 0.457E-04
   0.417E+02 -.875E+02 -.384E+02   -.469E+02 0.881E+02 0.430E+02   0.521E+01 -.723E+00 -.470E+01   -.202E-03 0.164E-03 0.237E-03
   0.415E+02 -.897E+02 0.258E+02   -.468E+02 0.904E+02 -.305E+02   0.525E+01 -.755E+00 0.472E+01   -.523E-03 0.281E-03 -.215E-03
   0.411E+02 -.925E+02 -.278E+02   -.463E+02 0.932E+02 0.325E+02   0.526E+01 -.720E+00 -.467E+01   0.501E-04 0.935E-04 0.555E-04
   0.184E+01 -.418E+02 0.100E+02   -.172E+01 0.465E+02 -.131E+02   -.431E-01 -.467E+01 0.303E+01   0.714E-04 -.175E-02 -.129E-03
   0.562E+02 -.124E+02 -.499E+02   -.610E+02 0.124E+02 0.524E+02   0.478E+01 0.114E+00 -.254E+01   0.674E-03 -.498E-03 -.976E-03
   -.417E+02 -.135E+02 -.637E+02   0.454E+02 0.140E+02 0.675E+02   -.373E+01 -.549E+00 -.377E+01   -.167E-04 -.407E-03 -.120E-02
   -.383E+02 -.203E+02 -.603E+02   0.419E+02 0.190E+02 0.640E+02   -.362E+01 0.137E+01 -.366E+01   0.121E-03 0.364E-03 -.867E-03
   0.579E+02 -.307E+02 -.489E+02   -.626E+02 0.313E+02 0.514E+02   0.470E+01 -.646E+00 -.261E+01   0.624E-03 0.355E-03 -.639E-03
   0.120E+02 0.219E+01 0.149E+02   -.126E+02 -.658E+01 -.183E+02   0.678E+00 0.440E+01 0.335E+01   0.377E-03 0.166E-02 0.376E-04
   -.497E+01 -.383E+02 -.153E+02   0.603E+01 0.429E+02 0.187E+02   -.963E+00 -.449E+01 -.326E+01   0.240E-03 -.150E-02 0.564E-03
   -.276E+02 -.118E+02 0.706E+02   0.302E+02 0.125E+02 -.751E+02   -.266E+01 -.755E+00 0.454E+01   0.304E-03 -.678E-03 0.125E-02
   0.638E+02 -.110E+02 0.319E+02   -.692E+02 0.111E+02 -.331E+02   0.531E+01 -.761E-01 0.123E+01   0.102E-02 -.663E-03 0.838E-03
   0.656E+02 -.278E+02 0.338E+02   -.710E+02 0.284E+02 -.350E+02   0.527E+01 -.704E+00 0.121E+01   0.111E-02 0.245E-03 0.710E-03
   -.242E+02 -.203E+02 0.729E+02   0.268E+02 0.195E+02 -.774E+02   -.255E+01 0.820E+00 0.460E+01   0.352E-03 0.247E-03 0.106E-02
   0.376E+01 0.525E+01 -.937E+01   -.332E+01 -.101E+02 0.124E+02   -.344E+00 0.477E+01 -.295E+01   0.445E-03 0.136E-02 0.437E-03
   -.384E+02 -.263E+02 0.278E+01   0.402E+02 0.287E+02 -.284E+01   -.182E+01 -.241E+01 0.723E-01   -.198E-02 -.711E-03 0.546E-03
   -.348E+02 -.107E+02 0.521E+01   0.362E+02 0.808E+01 -.545E+01   -.153E+01 0.259E+01 0.249E+00   -.180E-02 0.887E-03 0.536E-03
   -.238E+02 -.964E+02 -.207E+02   0.261E+02 0.966E+02 0.119E+02   -.241E+01 -.991E-01 0.892E+01   -.246E-02 0.139E-02 -.109E-01
   -.330E+02 -.840E+02 0.285E+02   0.385E+02 0.834E+02 -.210E+02   -.549E+01 0.599E+00 -.741E+01   0.457E-03 -.180E-03 0.135E-01
   0.125E+02 -.110E+03 -.130E+03   -.130E+02 0.113E+03 0.132E+03   0.438E+00 -.260E+01 -.213E+01   0.346E-02 -.649E-02 -.931E-02
   0.314E+02 -.441E+02 -.118E+03   -.323E+02 0.413E+02 0.120E+03   0.822E+00 0.266E+01 -.195E+01   0.466E-02 0.615E-02 -.757E-02
   0.313E+02 -.102E+03 0.111E+03   -.322E+02 0.105E+03 -.113E+03   0.972E+00 -.283E+01 0.171E+01   0.626E-02 -.851E-02 0.743E-02
   0.488E+02 -.366E+02 0.123E+03   -.501E+02 0.341E+02 -.125E+03   0.133E+01 0.256E+01 0.190E+01   0.693E-02 0.598E-02 0.699E-02
 -----------------------------------------------------------------------------------------------
   0.448E+03 0.125E+01 -.106E+01   0.227E-12 0.568E-12 -.853E-13   -.448E+03 -.113E+01 0.110E+01   0.528E-01 0.254E-01 0.345E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001275     -0.010762      0.047786
      0.00000     12.39458      3.05075        -0.001088      0.020625     -0.047294
      1.93346     10.46111      5.78509        -0.001736     -0.017135     -0.041602
      1.93346     12.39458      1.68358        -0.001128      0.019111      0.039314
      0.01735     18.27354      4.41167         0.014862     -0.001017     -0.046098
      0.01616      4.57816      3.05006         0.012933     -0.014826      0.058403
      1.95412     18.26126      5.79098         0.014887     -0.033683      0.046520
      1.95326      4.58807      1.67364         0.006717      0.018027     -0.049484
     -0.01171      6.56032      4.40244         0.003496      0.091470     -0.016007
     -0.00608     16.28840      3.06605         0.001833     -0.081645      0.012136
      1.92282      6.57085      5.80218         0.008406      0.040121     -0.002338
      1.92565     16.28111      1.66385         0.013250     -0.034630      0.000382
      0.00000     14.32804      4.41792        -0.009561      0.089836     -0.012835
      0.00000      8.52765      3.05075        -0.016071     -0.113666      0.023919
      1.93346     14.32804      5.78509        -0.009405      0.028979     -0.014780
      1.93346      8.52765      1.68358        -0.008071     -0.058613     -0.003027
      0.00000     10.46111      9.88659        -0.002741     -0.020281      0.043168
      0.00000     12.39458      8.51942        -0.001181      0.020448     -0.041930
      1.93346     10.46111     11.25376        -0.001869     -0.018745     -0.036572
      1.93346     12.39458      7.15225        -0.001055      0.016846      0.036605
      0.01620     18.27985      9.87099         0.005487     -0.015904     -0.037247
      0.01267      4.57797      8.53033         0.010041      0.016601      0.051658
      1.95069     18.27267     11.25875        -0.006713     -0.023138      0.036129
      1.94608      4.58529      7.14642         0.010286      0.009527     -0.057613
     -0.00776      6.56823      9.87030         0.001207      0.059333     -0.014586
     -0.00623     16.28550      8.53473         0.004101     -0.044993      0.014146
      1.92563      6.56979     11.27129         0.010869      0.054756      0.003790
      1.92976     16.27693      7.13914         0.007115     -0.017375     -0.015119
      0.00000     14.32804      9.88659        -0.012963      0.067075     -0.000897
      0.00000      8.52765      8.51942        -0.009990     -0.070379      0.014941
      1.93346     14.32804     11.25376        -0.009505      0.045501     -0.010485
      1.93346      8.52765      7.15225        -0.018834     -0.049707     -0.000261
      0.00000     10.46111     15.35526        -0.002020     -0.021727      0.051864
      0.00000     12.39458     13.98809        -0.002051      0.022763     -0.043487
      1.93346     10.46111      0.31642        -0.002851     -0.007806     -0.044885
      1.93346     12.39458     12.62092        -0.002287      0.015515      0.047325
      0.01227     18.27254     15.33937         0.006729     -0.028804     -0.044532
      0.01431      4.57293     13.99860         0.003921      0.020887      0.059379
      1.94627     18.26720      0.31931         0.001522     -0.014103      0.047939
      1.94852      4.58117     12.61164         0.000779      0.015661     -0.049783
     -0.00771      6.56629     15.33739         0.002036      0.050271     -0.007818
     -0.00641     16.28311     14.00117        -0.000140     -0.048273      0.012621
      1.92826      6.57310      0.32902         0.005810      0.023791      0.007635
      1.92771     16.28331     12.60123         0.006645     -0.032073     -0.002570
      0.00000     14.32804     15.35526        -0.010326      0.051465     -0.002026
      0.00000      8.52765     13.98809        -0.012834     -0.074345      0.006309
      1.93346     14.32804      0.31642        -0.017616      0.042382     -0.030960
      1.93346      8.52765     12.62092        -0.012537     -0.066432      0.010401
      3.86693     10.46111      4.41792        -0.003517     -0.004785      0.031363
      3.86693     12.39458      3.05075        -0.002505      0.015174     -0.030749
      5.80039     10.46111      5.78509        -0.003967     -0.020554     -0.050249
      5.80039     12.39458      1.68358        -0.003147      0.021209      0.043991
      3.88491     18.26131      4.39447        -0.012525     -0.012016     -0.042006
      3.88435      4.58802      3.06772        -0.014972      0.012973      0.054105
      5.81533     18.27490      5.79120        -0.016110     -0.025218      0.048573
      5.81415      4.57758      1.67043        -0.020053      0.011875     -0.032435
      3.86025      6.57624      4.40654        -0.001109      0.026045     -0.012871
      3.86332     16.27338      3.05793        -0.001945     -0.018487      0.019230
      5.79291      6.56425      5.80882        -0.010152      0.050376     -0.015019
      5.79761     16.28321      1.66150        -0.004043     -0.040069      0.009772
      3.86693     14.32804      4.41792        -0.005998      0.035187     -0.004617
      3.86693      8.52765      3.05075        -0.005890     -0.040304      0.007437
      5.80039     14.32804      5.78509        -0.003206      0.042825     -0.021627
      5.80039      8.52765      1.68358        -0.006016     -0.060382      0.002743
      3.86693     10.46111      9.88659        -0.003760     -0.017978      0.035535
      3.86693     12.39458      8.51942        -0.003292      0.016255     -0.033281
      5.80039     10.46111     11.25376        -0.002129     -0.021421     -0.039742
      5.80039     12.39458      7.15225        -0.002925      0.020020      0.045343
      3.88487     18.26861      9.86779        -0.008021     -0.009536     -0.046929
      3.88302      4.57993      8.53300        -0.008689      0.016643      0.055607
      5.81672     18.27751     11.26125        -0.010963     -0.025527      0.033157
      5.81494      4.56667      7.13994         0.006080      0.031936     -0.043111
      3.86093      6.57151      9.87189         0.001438      0.039945     -0.021627
      3.86600     16.27744      8.53437        -0.005669     -0.033555      0.008423
      5.79412      6.56966     11.27241         0.002280      0.052725      0.000907
      5.79718     16.28408      7.13086        -0.006110     -0.037299     -0.001137
      3.86693     14.32804      9.88659         0.000762      0.022912      0.011268
      3.86693      8.52765      8.51942        -0.006750     -0.064287      0.012543
      5.80039     14.32804     11.25376        -0.008039      0.040042     -0.013791
      5.80039      8.52765      7.15225        -0.002372     -0.068990      0.006025
      3.86693     10.46111     15.35526        -0.003024     -0.018838      0.046929
      3.86693     12.39458     13.98809        -0.002498      0.019764     -0.038188
      5.80039     10.46111      0.31642        -0.003245     -0.011211     -0.050775
      5.80039     12.39458     12.62092        -0.001455      0.018202      0.050730
      3.88392     18.26855     15.34087        -0.007114     -0.024371     -0.048372
      3.88357      4.58121     13.99759        -0.005967      0.018420      0.064304
      5.81636     18.27715      0.32796         0.002089     -0.025511      0.024837
      5.81663      4.57687     12.60709         0.001008      0.012972     -0.032870
      3.86366      6.57143     15.33700        -0.003790      0.040039     -0.002548
      3.86374     16.28042     14.00119        -0.012122     -0.040776      0.007694
      5.79437      6.56806      0.33613        -0.002528      0.061914     -0.016726
      5.79547     16.28467     12.59861        -0.000475     -0.040294     -0.000417
      3.86693     14.32804     15.35526        -0.004069      0.044828      0.005475
      3.86693      8.52765     13.98809        -0.000505     -0.047431     -0.005869
      5.80039     14.32804      0.31642         0.002678      0.046707     -0.034261
      5.80039      8.52765     12.62092        -0.007399     -0.060687      0.014190
      7.36499     24.94376      8.62424         0.038390      0.004218     -0.160992
      0.11401      3.25620      4.10822        -0.019584     -0.006082     -0.008654
      2.03531      3.28474      0.59306         0.042171     -0.009489      0.066026
      0.10122      3.28297      9.62038         0.012624     -0.010486     -0.053866
      2.02130      3.29351      6.05113         0.021221     -0.011026      0.044255
      0.09363      3.27813     15.08894         0.020766     -0.000504     -0.066200
      2.02699      3.29216     11.51569         0.000066     -0.030292      0.032870
      3.95837      3.30265      4.17023         0.030975     -0.012917     -0.098720
      5.88561      3.28326      0.58163        -0.015332     -0.011875      0.022716
      3.95717      3.29344      9.63364         0.037470     -0.016296     -0.088397
      5.89048      3.27828      6.04653         0.022939     -0.003769      0.046757
      3.95726      3.29420     15.09830         0.050446     -0.007975     -0.096225
      5.89241      3.28783     11.51165         0.004813     -0.019150      0.036578
      0.10736     19.58138      3.33769        -0.008105      0.015085      0.010957
      2.04460     19.55666      6.87934        -0.023466      0.026830     -0.026006
      0.10581     19.57861      8.78565        -0.010393      0.001119      0.035110
      2.03359     19.56411     12.35220        -0.020266      0.014173     -0.025396
      0.09756     19.56254     14.24508         0.005542      0.021052      0.046734
      2.02160     19.56091      1.41081         0.003004      0.022035     -0.019791
      3.95731     19.54562      3.29134         0.012380      0.021122      0.083945
      5.88714     19.56726      6.88209         0.005953      0.012083     -0.039056
      3.96543     19.54771      8.75901         0.021186      0.010618      0.092326
      5.89383     19.56688     12.35704        -0.015290      0.016896     -0.035382
      3.96180     19.55224     14.23806         0.029693      0.026918      0.079512
      5.89537     19.56651      1.42076         0.002269      0.015780     -0.031131
      7.08346      3.13012      4.73924        -0.003813      0.106093      0.007435
      1.27563      3.18900     -0.05209        -0.042318      0.052243     -0.014737
      7.07733      3.19332     10.27216        -0.020095      0.056508     -0.017749
      1.26937      3.20845      5.39304        -0.005754      0.041964      0.033376
      7.06473      3.18978     15.73411         0.004394      0.053590     -0.007957
      1.27260      3.21216     10.85545         0.010324      0.045364      0.056296
      3.20128      3.22351      4.82578        -0.023627      0.039677     -0.031741
      5.12669      3.20887     -0.07487         0.042789      0.041402      0.051224
      3.20110      3.21473     10.29101        -0.013858      0.044135     -0.030694
      5.13121      3.21361      5.39043         0.024409      0.029839      0.031229
      3.20378      3.21806     15.75701        -0.040987      0.036102     -0.022213
      5.13430      3.21021     10.85451         0.020596      0.050450      0.052290
      7.08049     19.68286      2.69354        -0.000480     -0.074277      0.014692
      1.28835     19.64926      7.53294        -0.003354     -0.036144     -0.039679
      7.08058     19.67250      8.13725         0.000722     -0.063178      0.018615
      1.27472     19.64779     13.00646         0.025391     -0.050359     -0.052180
      7.07245     19.64467     13.59230         0.001135     -0.036045      0.021447
      1.26838     19.64427      2.06976         0.014297     -0.046409     -0.046395
      3.19858     19.62361      2.63620         0.000570     -0.036324      0.041051
      5.12951     19.62528      7.54305         0.043580     -0.015615     -0.034478
      3.21209     19.62053      8.09602        -0.022657     -0.026915      0.047960
      5.13712     19.63888     13.01706         0.025127     -0.040136     -0.058876
      3.20599     19.62825     13.58004        -0.018379     -0.031751      0.027046
      5.13443     19.63806      2.07514         0.027426     -0.037974     -0.039945
      6.50569     27.03733     10.39962         0.073077     -0.019002     -0.040466
      5.51251     26.09322     11.53147         0.009712      0.055292     -0.053443
      7.26811     26.23421     11.80068        -0.043367     -0.028727     -0.044465
      7.07369     23.44290     11.69645        -0.043745      0.037386     -0.043865
      5.35775     23.86449     11.46320         0.002019     -0.058341     -0.055079
      6.19238     22.86530     10.25445         0.076165      0.001442     -0.041597
      6.24616     27.16572      7.18583         0.101613      0.068985      0.086303
      6.60418     26.45739      5.58595        -0.050797     -0.016140      0.081878
      4.97430     26.31233      6.28886        -0.080674      0.071419      0.019070
      4.82323     24.05260      6.21833        -0.080524     -0.065842      0.014896
      6.42210     23.73690      5.50013        -0.041882      0.015290      0.070114
      5.96751     22.98251      7.05248         0.090718     -0.087643      0.078088
      0.50890     26.15551      8.59248        -0.055442     -0.006095      0.007729
      0.36357     23.64421      8.50292        -0.060283     -0.003778      0.007892
      6.67282     24.93109     10.20928        -0.096188      0.019900      0.045113
      6.40666     25.05255      7.18204        -0.004748      0.004506      0.121450
      6.49081     26.12563     11.01390         0.010104      0.114343      0.100104
      6.31802     23.72281     10.93076         0.005989     -0.132287      0.091627
      6.04994     26.30424      6.53817         0.074715     -0.033172     -0.154779
      5.88993     23.90245      6.46227         0.063270      0.021773     -0.143651
 -----------------------------------------------------------------------------------
    total drift:                                0.083719      0.140104      0.043569


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.5946333782 eV

  energy  without entropy=     -902.6854490583  energy(sigma->0) =     -902.62490527
 
 d Force = 0.1260319E-01[ 0.103E-01, 0.149E-01]  d Energy = 0.1267054E-01-0.674E-04
 d Force =-0.4276859E+02[-0.428E+02,-0.428E+02]  d Ewald  =-0.4276858E+02-0.597E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.012671  1 .order   -0.012603   -0.014923   -0.010283
  (g-gl).g = 0.522E-01      g.g   = 0.529E-01  gl.gl    = 0.386E-01
 g(Force)  = 0.529E-01   g(Stress)= 0.000E+00 ortho     = 0.738E-03
 gamma     =   1.35183
 trial     =   0.27670
 opt step  =   0.77029  (harmonic =   0.88999) maximal distance =0.01890750
 next E    =  -902.604188   (d E  =  -0.02223)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.1811713E-02  (-0.4599560E+00)
 number of electron     595.9999764 magnetization 
 augmentation part       -4.6991761 magnetization 

  free energy =  -0.902592826304E+03  energy without entropy=  -0.902690002176E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1423619E-01  (-0.1545107E-01)
 number of electron     595.9999764 magnetization 
 augmentation part       -4.7075125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  0.7871

  free energy =  -0.902607062492E+03  energy without entropy=  -0.902691484070E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.3856435E-03  (-0.5791696E-03)
 number of electron     595.9999764 magnetization 
 augmentation part       -4.7033505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6615
  0.7433  0.5797

  free energy =  -0.902606676849E+03  energy without entropy=  -0.902707281921E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.9489771E-03  (-0.2449130E-03)
 number of electron     595.9999764 magnetization 
 augmentation part       -4.7052468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1469
  2.0373  1.0128  0.3905

  free energy =  -0.902605727872E+03  energy without entropy=  -0.902695881383E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1314122E-03  (-0.1923976E-03)
 number of electron     595.9999764 magnetization 
 augmentation part       -4.7046752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0859
  2.1219  1.0375  0.7765  0.4078

  free energy =  -0.902605596460E+03  energy without entropy=  -0.902696734867E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.3905137E-04  (-0.7911755E-04)
 number of electron     595.9999764 magnetization 
 augmentation part       -4.7007211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0049
  2.2065  0.3987  0.8555  0.7820  0.7820

  free energy =  -0.902605635511E+03  energy without entropy=  -0.902697705809E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1414065E-04  (-0.1094810E-04)
 number of electron     595.9999764 magnetization 
 augmentation part       -4.7013681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0633
  2.3072  0.4032  0.8715  0.8715  0.9632  0.9632

  free energy =  -0.902605621370E+03  energy without entropy=  -0.902697560830E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.1794360E-05  (-0.5716284E-05)
 number of electron     595.9999764 magnetization 
 augmentation part       -4.7013681 magnetization 

  free energy =  -0.902605619576E+03  energy without entropy=  -0.902697972088E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6377       2 -87.6372       3 -87.6326       4 -87.6341       5 -88.0252
       6 -88.0296       7 -88.0233       8 -88.0240       9 -87.6334      10 -87.6281
      11 -87.6220      12 -87.6213      13 -87.6495      14 -87.6543      15 -87.6432
      16 -87.6482      17 -87.6338      18 -87.6353      19 -87.6332      20 -87.6324
      21 -88.0287      22 -88.0253      23 -88.0272      24 -88.0242      25 -87.6242
      26 -87.6278      27 -87.6221      28 -87.6204      29 -87.6476      30 -87.6442
      31 -87.6445      32 -87.6438      33 -87.6346      34 -87.6328      35 -87.6340
      36 -87.6339      37 -88.0179      38 -88.0233      39 -88.0222      40 -88.0202
      41 -87.6242      42 -87.6194      43 -87.6217      44 -87.6221      45 -87.6431
      46 -87.6458      47 -87.6429      48 -87.6449      49 -87.6310      50 -87.6310
      51 -87.6360      52 -87.6358      53 -88.0225      54 -88.0274      55 -88.0229
      56 -88.0286      57 -87.6186      58 -87.6150      59 -87.6208      60 -87.6178
      61 -87.6427      62 -87.6439      63 -87.6452      64 -87.6477      65 -87.6322
      66 -87.6317      67 -87.6333      68 -87.6360      69 -88.0222      70 -88.0218
      71 -88.0283      72 -88.0178      73 -87.6209      74 -87.6184      75 -87.6196
      76 -87.6247      77 -87.6408      78 -87.6443      79 -87.6418      80 -87.6451
      81 -87.6331      82 -87.6325      83 -87.6358      84 -87.6338      85 -88.0170
      86 -88.0193      87 -88.0176      88 -88.0211      89 -87.6189      90 -87.6188
      91 -87.6244      92 -87.6214      93 -87.6440      94 -87.6426      95 -87.6423
      96 -87.6422      97 -86.2173      98 -74.8504      99 -74.8336     100 -74.8175
     101 -74.8272     102 -74.8107     103 -74.8148     104 -74.8074     105 -74.8143
     106 -74.8032     107 -74.7622     108 -74.8077     109 -74.7973     110 -74.8317
     111 -74.8245     112 -74.8171     113 -74.8219     114 -74.8149     115 -74.8309
     116 -74.8135     117 -74.7940     118 -74.8040     119 -74.8115     120 -74.8094
     121 -74.7836     122 -38.2787     123 -38.2207     124 -38.1731     125 -38.2225
     126 -38.1504     127 -38.1534     128 -38.1473     129 -38.1781     130 -38.1067
     131 -38.1157     132 -38.1236     133 -38.1256     134 -38.2170     135 -38.1842
     136 -38.1761     137 -38.1741     138 -38.1494     139 -38.1997     140 -38.1345
     141 -38.1229     142 -38.1110     143 -38.1435     144 -38.1125     145 -38.1169
     146 -35.0066     147 -34.7481     148 -34.6423     149 -34.6499     150 -34.7561
     151 -34.9910     152 -34.9907     153 -34.6633     154 -34.7284     155 -34.7323
     156 -34.6629     157 -34.9861     158 -33.3807     159 -33.3874     160 -65.9976
     161 -65.9724     162 -52.1198     163 -52.1231     164 -52.0929     165 -52.0912
 
 
 
 E-fermi :   2.2756     XC(G=0):  -6.8170     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5087      2.00000
      2     -19.5029      2.00000
      3     -19.4819      2.00000
      4     -19.4772      2.00000
      5     -19.4763      2.00000
      6     -19.4708      2.00000
      7     -19.0213      2.00000
      8     -19.0172      2.00000
      9     -19.0102      2.00000
     10     -19.0049      2.00000
     11     -18.9974      2.00000
     12     -18.9946      2.00000
     13     -18.9937      2.00000
     14     -18.9928      2.00000
     15     -18.9919      2.00000
     16     -18.9887      2.00000
     17     -18.9851      2.00000
     18     -18.9802      2.00000
     19     -18.5715      2.00000
     20     -18.5656      2.00000
     21     -18.5598      2.00000
     22     -18.5562      2.00000
     23     -18.5206      2.00000
     24     -18.5201      2.00000
     25     -15.4232      2.00000
     26     -15.1933      2.00000
     27     -10.4782      2.00000
     28     -10.4196      2.00000
     29     -10.2136      2.00000
     30      -9.8695      2.00000
     31      -9.7447      2.00000
     32      -9.7435      2.00000
     33      -9.4279      2.00000
     34      -9.4215      2.00000
     35      -9.4191      2.00000
     36      -9.0243      2.00000
     37      -9.0200      2.00000
     38      -8.9242      2.00000
     39      -8.8013      2.00000
     40      -8.6130      2.00000
     41      -8.6079      2.00000
     42      -8.3752      2.00000
     43      -8.3747      2.00000
     44      -8.3437      2.00000
     45      -8.2610      2.00000
     46      -8.2588      2.00000
     47      -8.2382      2.00000
     48      -8.2357      2.00000
     49      -8.1453      2.00000
     50      -8.1095      2.00000
     51      -8.1072      2.00000
     52      -8.1063      2.00000
     53      -8.1040      2.00000
     54      -8.0895      2.00000
     55      -8.0884      2.00000
     56      -8.0289      2.00000
     57      -8.0271      2.00000
     58      -8.0233      2.00000
     59      -8.0197      2.00000
     60      -8.0176      2.00000
     61      -8.0171      2.00000
     62      -8.0057      2.00000
     63      -8.0053      2.00000
     64      -7.8189      2.00000
     65      -7.8180      2.00000
     66      -7.8160      2.00000
     67      -7.8136      2.00000
     68      -7.7939      2.00000
     69      -7.7908      2.00000
     70      -7.6733      2.00000
     71      -7.4280      2.00000
     72      -7.4240      2.00000
     73      -7.3769      2.00000
     74      -7.3745      2.00000
     75      -7.3712      2.00000
     76      -7.3705      2.00000
     77      -7.2197      2.00000
     78      -7.2141      2.00000
     79      -7.2069      2.00000
     80      -7.2038      2.00000
     81      -7.0160      2.00000
     82      -7.0112      2.00000
     83      -6.9656      2.00000
     84      -6.8644      2.00000
     85      -6.8610      2.00000
     86      -6.7544      2.00000
     87      -6.7523      2.00000
     88      -6.7498      2.00000
     89      -6.7487      2.00000
     90      -6.4349      2.00000
     91      -6.1787      2.00000
     92      -6.1771      2.00000
     93      -6.1627      2.00000
     94      -6.1615      2.00000
     95      -6.1045      2.00000
     96      -6.1034      2.00000
     97      -6.1020      2.00000
     98      -6.0355      2.00000
     99      -6.0344      2.00000
    100      -6.0335      2.00000
    101      -6.0333      2.00000
    102      -6.0234      2.00000
    103      -5.6435      2.00000
    104      -5.4695      2.00000
    105      -5.4649      2.00000
    106      -5.4190      2.00000
    107      -5.4110      2.00000
    108      -5.3705      2.00000
    109      -5.3698      2.00000
    110      -5.3692      2.00000
    111      -5.3685      2.00000
    112      -5.1040      2.00000
    113      -5.1039      2.00000
    114      -5.1034      2.00000
    115      -5.1032      2.00000
    116      -5.0635      2.00000
    117      -4.9928      2.00000
    118      -4.9917      2.00000
    119      -4.8534      2.00000
    120      -4.8501      2.00000
    121      -4.8492      2.00000
    122      -4.8476      2.00000
    123      -4.6829      2.00000
    124      -4.6648      2.00000
    125      -4.6632      2.00000
    126      -4.6597      2.00000
    127      -4.6584      2.00000
    128      -4.6376      2.00000
    129      -4.6363      2.00000
    130      -4.6328      2.00000
    131      -4.6309      2.00000
    132      -4.5126      2.00000
    133      -4.3795      2.00000
    134      -4.3771      2.00000
    135      -4.3182      2.00000
    136      -4.3159      2.00000
    137      -4.2274      2.00000
    138      -4.1499      2.00000
    139      -4.1479      2.00000
    140      -4.0691      2.00000
    141      -4.0686      2.00000
    142      -4.0441      2.00000
    143      -4.0047      2.00000
    144      -3.9439      2.00000
    145      -3.8524      2.00000
    146      -3.7121      2.00000
    147      -3.7080      2.00000
    148      -3.5800      2.00000
    149      -3.5784      2.00000
    150      -3.4133      2.00000
    151      -3.4114      2.00000
    152      -3.3941      2.00000
    153      -3.3874      2.00000
    154      -3.3852      2.00000
    155      -3.3834      2.00000
    156      -3.3810      2.00000
    157      -3.3587      2.00000
    158      -3.3466      2.00000
    159      -3.3448      2.00000
    160      -3.3424      2.00000
    161      -3.3393      2.00000
    162      -3.3324      2.00000
    163      -3.1267      2.00000
    164      -3.0961      2.00000
    165      -3.0927      2.00000
    166      -2.9146      2.00000
    167      -2.9122      2.00000
    168      -2.8261      2.00000
    169      -2.8224      2.00000
    170      -2.8212      2.00000
    171      -2.8152      2.00000
    172      -2.6631      2.00000
    173      -2.6613      2.00000
    174      -2.6555      2.00000
    175      -2.6527      2.00000
    176      -2.6131      2.00000
    177      -2.5450      2.00000
    178      -2.5158      2.00000
    179      -2.4949      2.00000
    180      -2.4924      2.00000
    181      -2.4287      2.00000
    182      -2.4269      2.00000
    183      -2.4243      2.00000
    184      -2.4212      2.00000
    185      -2.4204      2.00000
    186      -2.4178      2.00000
    187      -2.4080      2.00000
    188      -2.4061      2.00000
    189      -2.4049      2.00000
    190      -2.4021      2.00000
    191      -2.3803      2.00000
    192      -2.3120      2.00000
    193      -2.3091      2.00000
    194      -2.3080      2.00000
    195      -2.3032      2.00000
    196      -2.2952      2.00000
    197      -2.0976      2.00000
    198      -2.0943      2.00000
    199      -2.0662      2.00000
    200      -2.0657      2.00000
    201      -2.0345      2.00000
    202      -1.9652      2.00000
    203      -1.9621      2.00000
    204      -1.9612      2.00000
    205      -1.9599      2.00000
    206      -1.9593      2.00000
    207      -1.8571      2.00000
    208      -1.8501      2.00000
    209      -1.8482      2.00000
    210      -1.8473      2.00000
    211      -1.8412      2.00000
    212      -1.7383      2.00000
    213      -1.7369      2.00000
    214      -1.6568      2.00000
    215      -1.6505      2.00000
    216      -1.6209      2.00000
    217      -1.5897      2.00000
    218      -1.5335      2.00000
    219      -1.4283      2.00000
    220      -1.4280      2.00000
    221      -1.3621      2.00000
    222      -1.2752      2.00000
    223      -1.2717      2.00000
    224      -1.2640      2.00000
    225      -1.2364      2.00000
    226      -1.2359      2.00000
    227      -1.1981      2.00000
    228      -1.0859      2.00000
    229      -1.0842      2.00000
    230      -1.0825      2.00000
    231      -1.0818      2.00000
    232      -1.0633      2.00000
    233      -1.0612      2.00000
    234      -1.0305      2.00000
    235      -1.0279      2.00000
    236      -1.0266      2.00000
    237      -1.0260      2.00000
    238      -0.9025      2.00000
    239      -0.8981      2.00000
    240      -0.8755      2.00000
    241      -0.8709      2.00000
    242      -0.8625      2.00000
    243      -0.8275      2.00000
    244      -0.7811      2.00000
    245      -0.7802      2.00000
    246      -0.5946      2.00000
    247      -0.5916      2.00000
    248      -0.4799      2.00000
    249      -0.4794      2.00000
    250      -0.4624      2.00000
    251      -0.4608      2.00000
    252      -0.4330      2.00000
    253      -0.4325      2.00000
    254      -0.4310      2.00000
    255      -0.4301      2.00000
    256      -0.4103      2.00000
    257      -0.3362      2.00000
    258      -0.3325      2.00000
    259      -0.2710      2.00000
    260      -0.2690      2.00000
    261      -0.2306      2.00000
    262      -0.2278      2.00000
    263      -0.2263      2.00000
    264      -0.2231      2.00000
    265      -0.0797      2.00000
    266      -0.0777      2.00000
    267      -0.0196      2.00000
    268       0.0250      2.00000
    269       0.0277      2.00000
    270       0.0878      2.00000
    271       0.1172      2.00000
    272       0.1186      2.00000
    273       0.1207      2.00000
    274       0.1238      2.00000
    275       0.1779      2.00000
    276       0.1791      2.00000
    277       0.2826      2.00000
    278       0.2843      2.00000
    279       0.3662      2.00000
    280       0.3663      2.00000
    281       0.4463      2.00000
    282       0.4470      2.00000
    283       0.5152      2.00000
    284       0.5157      2.00000
    285       0.5162      2.00000
    286       0.5168      2.00000
    287       0.5813      2.00000
    288       0.6902      2.00000
    289       0.7961      2.00000
    290       0.8015      2.00000
    291       0.8107      2.00000
    292       0.8134      2.00000
    293       0.9011      2.00000
    294       1.0250      2.00000
    295       1.3214      2.00000
    296       1.4473      2.00000
    297       1.7285      2.00076
    298       2.1011      2.01267
    299       2.3376      0.50254
    300       2.4645     -0.03673
    301       2.4685     -0.04212
    302       2.5469     -0.06647
    303       2.5473     -0.06635
    304       2.5479     -0.06618
    305       2.5488     -0.06587
    306       2.6297     -0.03119
    307       2.8062     -0.00114
    308       2.9150     -0.00006
    309       2.9160     -0.00006
    310       3.0249     -0.00000
    311       3.1104     -0.00000
    312       3.1109     -0.00000
    313       3.2071     -0.00000
    314       3.2124     -0.00000
    315       3.2317     -0.00000
    316       3.2330     -0.00000
    317       3.2938     -0.00000
    318       3.2954     -0.00000
    319       3.2962     -0.00000
    320       3.2974     -0.00000
    321       3.2986     -0.00000
    322       3.3622     -0.00000
    323       3.3639     -0.00000
    324       3.3887     -0.00000
    325       3.3897     -0.00000
    326       3.4189     -0.00000
    327       3.4195     -0.00000
    328       3.4747     -0.00000
    329       3.4798     -0.00000
    330       3.4815     -0.00000
    331       3.4824     -0.00000
    332       3.4854     -0.00000
    333       3.4957     -0.00000
    334       3.5697     -0.00000
    335       3.5708     -0.00000
    336       3.5711     -0.00000
    337       3.5719     -0.00000
    338       3.6461     -0.00000
    339       3.6477     -0.00000
    340       3.6577     -0.00000
    341       3.6598     -0.00000
    342       3.9061     -0.00000
    343       3.9066     -0.00000
    344       4.0271     -0.00000
    345       4.0478     -0.00000
    346       4.0495     -0.00000
    347       4.0522     -0.00000
    348       4.0527     -0.00000
    349       4.1303     -0.00000
    350       4.1326     -0.00000
    351       4.1381     -0.00000
    352       4.1391     -0.00000
    353       4.1688     -0.00000
    354       4.1842     -0.00000
    355       4.3734     -0.00000
    356       4.3754     -0.00000
    357       4.3761     -0.00000
    358       4.3777     -0.00000
    359       4.3853     -0.00000
    360       4.4160     -0.00000
    361       4.4173     -0.00000
    362       4.4181     -0.00000
    363       4.4633     -0.00000
    364       4.4648     -0.00000
    365       4.5743     -0.00000
    366       4.6255     -0.00000
    367       4.7393     -0.00000
    368       4.7408     -0.00000
    369       4.7426     -0.00000
    370       4.7437     -0.00000
    371       4.7737     -0.00000
    372       4.8395     -0.00000
    373       4.8409     -0.00000
    374       4.8981     -0.00000
    375       4.9401     -0.00000
    376       4.9418     -0.00000
    377       4.9444     -0.00000
    378       4.9456     -0.00000
    379       4.9801     -0.00000
    380       4.9804     -0.00000
    381       5.0729     -0.00000
    382       5.0730     -0.00000
    383       5.0918     -0.00000
    384       5.0926     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3679      2.00000
      2     -19.3646      2.00000
      3     -19.3523      2.00000
      4     -19.3490      2.00000
      5     -19.3467      2.00000
      6     -19.3435      2.00000
      7     -19.3433      2.00000
      8     -19.3353      2.00000
      9     -19.3280      2.00000
     10     -19.3263      2.00000
     11     -19.3195      2.00000
     12     -19.3119      2.00000
     13     -18.7212      2.00000
     14     -18.7073      2.00000
     15     -18.6938      2.00000
     16     -18.6920      2.00000
     17     -18.6752      2.00000
     18     -18.6704      2.00000
     19     -18.6694      2.00000
     20     -18.6672      2.00000
     21     -18.6628      2.00000
     22     -18.6588      2.00000
     23     -18.6396      2.00000
     24     -18.6373      2.00000
     25     -15.4232      2.00000
     26     -15.1933      2.00000
     27     -10.4782      2.00000
     28     -10.4196      2.00000
     29      -9.6860      2.00000
     30      -9.6854      2.00000
     31      -9.3549      2.00000
     32      -9.3536      2.00000
     33      -9.2462      2.00000
     34      -9.2459      2.00000
     35      -9.2450      2.00000
     36      -9.2445      2.00000
     37      -8.9556      2.00000
     38      -8.9546      2.00000
     39      -8.9531      2.00000
     40      -8.9503      2.00000
     41      -8.9445      2.00000
     42      -8.9385      2.00000
     43      -8.8015      2.00000
     44      -8.6302      2.00000
     45      -8.6266      2.00000
     46      -8.6224      2.00000
     47      -8.6170      2.00000
     48      -8.4790      2.00000
     49      -8.4710      2.00000
     50      -8.2800      2.00000
     51      -8.2771      2.00000
     52      -8.2714      2.00000
     53      -8.2666      2.00000
     54      -8.1452      2.00000
     55      -7.9935      2.00000
     56      -7.9930      2.00000
     57      -7.9928      2.00000
     58      -7.9916      2.00000
     59      -7.9410      2.00000
     60      -7.9384      2.00000
     61      -7.9360      2.00000
     62      -7.9327      2.00000
     63      -7.9198      2.00000
     64      -7.9136      2.00000
     65      -7.6740      2.00000
     66      -7.6730      2.00000
     67      -7.6728      2.00000
     68      -7.6708      2.00000
     69      -7.6492      2.00000
     70      -7.6487      2.00000
     71      -7.6478      2.00000
     72      -7.6414      2.00000
     73      -7.2913      2.00000
     74      -7.2872      2.00000
     75      -7.2844      2.00000
     76      -7.2768      2.00000
     77      -7.2517      2.00000
     78      -7.2467      2.00000
     79      -7.2452      2.00000
     80      -7.2410      2.00000
     81      -7.2335      2.00000
     82      -7.2333      2.00000
     83      -7.2285      2.00000
     84      -7.2262      2.00000
     85      -7.2221      2.00000
     86      -7.2170      2.00000
     87      -6.5146      2.00000
     88      -6.5140      2.00000
     89      -6.5127      2.00000
     90      -6.5115      2.00000
     91      -6.0940      2.00000
     92      -6.0916      2.00000
     93      -6.0830      2.00000
     94      -6.0816      2.00000
     95      -6.0547      2.00000
     96      -6.0495      2.00000
     97      -6.0230      2.00000
     98      -6.0065      2.00000
     99      -6.0040      2.00000
    100      -5.9936      2.00000
    101      -5.9920      2.00000
    102      -5.9094      2.00000
    103      -5.9069      2.00000
    104      -5.4590      2.00000
    105      -5.4515      2.00000
    106      -5.3201      2.00000
    107      -5.3115      2.00000
    108      -5.3060      2.00000
    109      -5.2969      2.00000
    110      -4.9731      2.00000
    111      -4.9714      2.00000
    112      -4.9697      2.00000
    113      -4.9697      2.00000
    114      -4.8459      2.00000
    115      -4.8347      2.00000
    116      -4.7959      2.00000
    117      -4.7956      2.00000
    118      -4.7897      2.00000
    119      -4.7889      2.00000
    120      -4.6825      2.00000
    121      -4.5273      2.00000
    122      -4.5259      2.00000
    123      -4.5232      2.00000
    124      -4.5202      2.00000
    125      -4.3065      2.00000
    126      -4.3047      2.00000
    127      -4.3026      2.00000
    128      -4.3003      2.00000
    129      -4.2774      2.00000
    130      -4.2678      2.00000
    131      -4.2279      2.00000
    132      -4.2115      2.00000
    133      -4.2093      2.00000
    134      -4.2081      2.00000
    135      -4.2040      2.00000
    136      -4.0471      2.00000
    137      -3.9441      2.00000
    138      -3.9174      2.00000
    139      -3.9165      2.00000
    140      -3.9128      2.00000
    141      -3.9101      2.00000
    142      -3.8532      2.00000
    143      -3.6358      2.00000
    144      -3.6319      2.00000
    145      -3.5568      2.00000
    146      -3.5534      2.00000
    147      -3.5513      2.00000
    148      -3.5498      2.00000
    149      -3.2868      2.00000
    150      -3.2864      2.00000
    151      -3.2837      2.00000
    152      -3.2818      2.00000
    153      -3.2008      2.00000
    154      -3.1910      2.00000
    155      -3.1788      2.00000
    156      -3.1692      2.00000
    157      -3.1196      2.00000
    158      -3.0819      2.00000
    159      -3.0804      2.00000
    160      -3.0743      2.00000
    161      -3.0738      2.00000
    162      -2.9772      2.00000
    163      -2.9744      2.00000
    164      -2.9733      2.00000
    165      -2.9707      2.00000
    166      -2.9399      2.00000
    167      -2.9376      2.00000
    168      -2.9353      2.00000
    169      -2.9327      2.00000
    170      -2.8829      2.00000
    171      -2.8812      2.00000
    172      -2.8798      2.00000
    173      -2.8792      2.00000
    174      -2.8547      2.00000
    175      -2.8538      2.00000
    176      -2.7479      2.00000
    177      -2.7339      2.00000
    178      -2.7188      2.00000
    179      -2.7041      2.00000
    180      -2.5907      2.00000
    181      -2.5902      2.00000
    182      -2.4239      2.00000
    183      -2.4216      2.00000
    184      -2.4155      2.00000
    185      -2.3814      2.00000
    186      -2.3258      2.00000
    187      -2.3233      2.00000
    188      -2.3206      2.00000
    189      -2.3177      2.00000
    190      -2.3028      2.00000
    191      -2.3016      2.00000
    192      -2.2999      2.00000
    193      -2.2990      2.00000
    194      -2.1553      2.00000
    195      -2.1529      2.00000
    196      -2.1491      2.00000
    197      -2.1482      2.00000
    198      -2.1378      2.00000
    199      -2.1272      2.00000
    200      -2.1253      2.00000
    201      -2.1247      2.00000
    202      -2.1226      2.00000
    203      -2.1219      2.00000
    204      -2.1212      2.00000
    205      -2.1151      2.00000
    206      -2.0281      2.00000
    207      -2.0245      2.00000
    208      -1.9669      2.00000
    209      -1.9089      2.00000
    210      -1.9085      2.00000
    211      -1.8670      2.00000
    212      -1.8615      2.00000
    213      -1.8604      2.00000
    214      -1.8567      2.00000
    215      -1.8447      2.00000
    216      -1.7188      2.00000
    217      -1.7129      2.00000
    218      -1.7112      2.00000
    219      -1.7082      2.00000
    220      -1.6375      2.00000
    221      -1.6340      2.00000
    222      -1.6122      2.00000
    223      -1.6062      2.00000
    224      -1.6058      2.00000
    225      -1.6050      2.00000
    226      -1.6044      2.00000
    227      -1.6033      2.00000
    228      -1.5320      2.00000
    229      -1.5016      2.00000
    230      -1.5001      2.00000
    231      -1.4992      2.00000
    232      -1.4986      2.00000
    233      -1.3647      2.00000
    234      -1.2893      2.00000
    235      -1.2854      2.00000
    236      -1.1943      2.00000
    237      -1.1918      2.00000
    238      -1.1886      2.00000
    239      -1.1866      2.00000
    240      -1.1194      2.00000
    241      -1.1168      2.00000
    242      -1.0149      2.00000
    243      -1.0099      2.00000
    244      -1.0022      2.00000
    245      -0.9998      2.00000
    246      -0.9558      2.00000
    247      -0.9554      2.00000
    248      -0.9544      2.00000
    249      -0.9512      2.00000
    250      -0.9498      2.00000
    251      -0.9489      2.00000
    252      -0.8252      2.00000
    253      -0.6259      2.00000
    254      -0.6232      2.00000
    255      -0.5537      2.00000
    256      -0.5530      2.00000
    257      -0.5527      2.00000
    258      -0.5515      2.00000
    259      -0.5160      2.00000
    260      -0.5151      2.00000
    261      -0.5110      2.00000
    262      -0.5104      2.00000
    263      -0.4854      2.00000
    264      -0.4850      2.00000
    265      -0.4837      2.00000
    266      -0.4832      2.00000
    267      -0.3671      2.00000
    268      -0.3656      2.00000
    269      -0.2423      2.00000
    270      -0.2396      2.00000
    271      -0.2382      2.00000
    272      -0.2355      2.00000
    273      -0.1413      2.00000
    274      -0.1372      2.00000
    275      -0.0829      2.00000
    276      -0.0797      2.00000
    277      -0.0478      2.00000
    278      -0.0459      2.00000
    279       0.0238      2.00000
    280       0.0285      2.00000
    281       0.0321      2.00000
    282       0.0333      2.00000
    283       0.1187      2.00000
    284       0.1222      2.00000
    285       0.1241      2.00000
    286       0.1252      2.00000
    287       0.4345      2.00000
    288       0.4361      2.00000
    289       0.4380      2.00000
    290       0.4383      2.00000
    291       0.6156      2.00000
    292       0.6168      2.00000
    293       0.6177      2.00000
    294       0.6178      2.00000
    295       0.6546      2.00000
    296       0.6615      2.00000
    297       1.7239      2.00067
    298       2.1049      2.00494
    299       2.5179     -0.07086
    300       2.5224     -0.07089
    301       2.7852     -0.00186
    302       2.7868     -0.00180
    303       3.0183     -0.00000
    304       3.0223     -0.00000
    305       3.3184     -0.00000
    306       3.3268     -0.00000
    307       3.3429     -0.00000
    308       3.3442     -0.00000
    309       3.3451     -0.00000
    310       3.3458     -0.00000
    311       3.4383     -0.00000
    312       3.4391     -0.00000
    313       3.4401     -0.00000
    314       3.4408     -0.00000
    315       3.6401     -0.00000
    316       3.6441     -0.00000
    317       3.6651     -0.00000
    318       3.6678     -0.00000
    319       3.6701     -0.00000
    320       3.6716     -0.00000
    321       3.6900     -0.00000
    322       3.6944     -0.00000
    323       3.7025     -0.00000
    324       3.7055     -0.00000
    325       3.7781     -0.00000
    326       3.7789     -0.00000
    327       3.7846     -0.00000
    328       3.7866     -0.00000
    329       4.0807     -0.00000
    330       4.0811     -0.00000
    331       4.0848     -0.00000
    332       4.0869     -0.00000
    333       4.1061     -0.00000
    334       4.1125     -0.00000
    335       4.2292     -0.00000
    336       4.2318     -0.00000
    337       4.2390     -0.00000
    338       4.2407     -0.00000
    339       4.3948     -0.00000
    340       4.3957     -0.00000
    341       4.3990     -0.00000
    342       4.4021     -0.00000
    343       4.4979     -0.00000
    344       4.5013     -0.00000
    345       4.5024     -0.00000
    346       4.5026     -0.00000
    347       4.5084     -0.00000
    348       4.5132     -0.00000
    349       4.5474     -0.00000
    350       4.5486     -0.00000
    351       4.5507     -0.00000
    352       4.5532     -0.00000
    353       4.5780     -0.00000
    354       4.5926     -0.00000
    355       4.8332     -0.00000
    356       4.8353     -0.00000
    357       4.8398     -0.00000
    358       4.8421     -0.00000
    359       4.9610     -0.00000
    360       4.9630     -0.00000
    361       5.0019     -0.00000
    362       5.0032     -0.00000
    363       5.0044     -0.00000
    364       5.0048     -0.00000
    365       5.0111     -0.00000
    366       5.0144     -0.00000
    367       5.1258     -0.00000
    368       5.1282     -0.00000
    369       5.1365     -0.00000
    370       5.1373     -0.00000
    371       5.1574     -0.00000
    372       5.1695     -0.00000
    373       5.3110     -0.00000
    374       5.3194     -0.00000
    375       5.3824     -0.00000
    376       5.3847     -0.00000
    377       5.3853     -0.00000
    378       5.3878     -0.00000
    379       5.4322     -0.00000
    380       5.4345     -0.00000
    381       5.4355     -0.00000
    382       5.4378     -0.00000
    383       5.6462     -0.00000
    384       5.6743     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.414  36.861  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
 -0.000  -0.000   0.000   4.255  -0.000   0.000   7.933  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.933  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.003  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.002  -0.001   0.000   0.000  -0.000  -0.000
  0.001   0.002   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000  -0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23244.17227-33331.27936 23642.15163    59.82498   -51.57826    98.68022
  Hartree 30116.45794-24150.73383 29388.42825    35.78363   -46.57583    69.53382
  E(xc)   -2173.00628 -2176.33088 -2169.92019     0.09112    -0.01687     0.08783
  Local  -60785.59967 49976.39549-60363.88830   -92.09695    97.61645  -165.74402
  n-local  2962.50847  2966.96506  2979.38411     0.73274     0.35695     0.64402
  augment  -398.06477  -384.95827  -397.55892    -0.16030     0.00618    -0.09353
  Kinetic  6764.04431  6810.81320  6604.32888    -4.23364     0.59336    -3.09939
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -7.1367147    -26.7775754    -54.7235218     -0.0584157      0.4019783      0.0089628
  in kB       -3.1656067    -11.8776321    -24.2735143     -0.0259112      0.1783041      0.0039756
  external PRESSURE =     -13.1055844 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.755E-02 0.277E+02 0.168E+01   -.376E-02 -.276E+02 -.168E+01   -.469E-02 -.595E-01 0.502E-01   -.507E-04 0.849E-04 -.132E-03
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   -.291E+02 -.519E+03 -.815E+02   0.530E+02 0.539E+03 0.874E+02   -.240E+02 -.201E+02 -.593E+01   0.442E-02 -.684E-02 0.328E-02
   -.248E+02 -.535E+03 0.607E+02   0.484E+02 0.556E+03 -.673E+02   -.236E+02 -.202E+02 0.654E+01   0.151E-02 -.487E-02 -.327E-02
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   -.252E+02 -.464E+03 0.744E+02   0.489E+02 0.485E+03 -.804E+02   -.236E+02 -.208E+02 0.588E+01   0.828E-02 -.106E-01 -.614E-03
   -.161E+02 -.468E+03 -.513E+02   0.394E+02 0.488E+03 0.573E+02   -.233E+02 -.203E+02 -.593E+01   0.220E-02 -.119E-01 0.872E-02
   -.230E+02 -.488E+03 0.932E+01   0.466E+02 0.508E+03 -.154E+02   -.236E+02 -.204E+02 0.607E+01   0.148E-02 -.946E-02 -.656E-03
   -.227E+02 -.521E+03 -.803E+02   0.461E+02 0.541E+03 0.861E+02   -.235E+02 -.202E+02 -.586E+01   0.598E-02 -.723E-02 0.904E-02
   -.280E+02 -.534E+03 0.602E+02   0.520E+02 0.555E+03 -.658E+02   -.240E+02 -.203E+02 0.562E+01   0.382E-02 -.790E-02 -.149E-02
   0.441E+02 0.953E+02 -.282E+02   -.497E+02 -.963E+02 0.329E+02   0.550E+01 0.111E+01 -.476E+01   0.241E-03 0.897E-03 -.176E-03
   0.429E+02 0.963E+02 0.312E+02   -.483E+02 -.972E+02 -.360E+02   0.541E+01 0.918E+00 0.475E+01   -.116E-04 0.236E-03 0.640E-04
   0.417E+02 0.885E+02 -.340E+02   -.471E+02 -.893E+02 0.387E+02   0.532E+01 0.864E+00 -.473E+01   0.221E-04 0.817E-03 0.129E-03
   0.423E+02 0.901E+02 0.359E+02   -.477E+02 -.909E+02 -.407E+02   0.533E+01 0.861E+00 0.482E+01   0.228E-03 0.724E-03 0.296E-03
   0.421E+02 0.954E+02 -.327E+02   -.473E+02 -.962E+02 0.373E+02   0.530E+01 0.856E+00 -.465E+01   -.797E-03 0.296E-03 0.798E-03
   0.409E+02 0.889E+02 0.289E+02   -.462E+02 -.896E+02 -.336E+02   0.525E+01 0.817E+00 0.473E+01   0.382E-04 0.693E-03 0.334E-03
   0.418E+02 0.906E+02 -.277E+02   -.471E+02 -.914E+02 0.324E+02   0.529E+01 0.801E+00 -.469E+01   -.222E-03 0.447E-03 0.313E-03
   0.420E+02 0.945E+02 0.308E+02   -.473E+02 -.953E+02 -.356E+02   0.534E+01 0.777E+00 0.474E+01   0.639E-03 0.253E-03 0.350E-03
   0.412E+02 0.885E+02 -.333E+02   -.463E+02 -.892E+02 0.379E+02   0.520E+01 0.790E+00 -.464E+01   -.479E-03 0.654E-03 0.479E-03
   0.416E+02 0.890E+02 0.349E+02   -.470E+02 -.897E+02 -.395E+02   0.531E+01 0.738E+00 0.468E+01   0.178E-03 0.803E-03 -.478E-04
   0.413E+02 0.940E+02 -.329E+02   -.464E+02 -.947E+02 0.374E+02   0.519E+01 0.774E+00 -.468E+01   -.577E-03 0.228E-03 0.237E-03
   0.416E+02 0.885E+02 0.285E+02   -.469E+02 -.892E+02 -.331E+02   0.525E+01 0.801E+00 0.468E+01   0.312E-03 0.782E-03 0.168E-03
   0.427E+02 -.948E+02 0.368E+02   -.481E+02 0.957E+02 -.415E+02   0.538E+01 -.939E+00 0.475E+01   0.142E-03 -.234E-03 -.139E-03
   0.410E+02 -.845E+02 -.291E+02   -.464E+02 0.854E+02 0.338E+02   0.532E+01 -.898E+00 -.475E+01   0.244E-03 -.125E-02 -.493E-03
   0.411E+02 -.819E+02 0.337E+02   -.464E+02 0.827E+02 -.384E+02   0.532E+01 -.881E+00 0.473E+01   -.360E-03 -.145E-02 -.378E-03
   0.411E+02 -.897E+02 -.379E+02   -.464E+02 0.905E+02 0.426E+02   0.532E+01 -.832E+00 -.473E+01   0.251E-03 -.445E-03 0.350E-04
   0.412E+02 -.900E+02 0.248E+02   -.465E+02 0.908E+02 -.294E+02   0.528E+01 -.826E+00 0.468E+01   -.511E-04 -.336E-03 0.900E-04
   0.419E+02 -.938E+02 -.290E+02   -.472E+02 0.946E+02 0.337E+02   0.528E+01 -.843E+00 -.479E+01   0.211E-03 -.630E-04 -.560E-03
   0.416E+02 -.923E+02 0.354E+02   -.468E+02 0.930E+02 -.400E+02   0.525E+01 -.784E+00 0.465E+01   -.272E-03 0.218E-04 -.532E-03
   0.423E+02 -.800E+02 -.285E+02   -.476E+02 0.807E+02 0.332E+02   0.526E+01 -.667E+00 -.469E+01   0.258E-03 -.114E-02 -.193E-04
   0.417E+02 -.828E+02 0.327E+02   -.469E+02 0.835E+02 -.373E+02   0.519E+01 -.752E+00 0.468E+01   -.127E-03 -.115E-02 0.126E-03
   0.421E+02 -.881E+02 -.384E+02   -.473E+02 0.888E+02 0.431E+02   0.526E+01 -.760E+00 -.471E+01   0.387E-03 -.504E-03 0.145E-04
   0.414E+02 -.903E+02 0.254E+02   -.465E+02 0.910E+02 -.300E+02   0.519E+01 -.775E+00 0.465E+01   -.578E-03 -.254E-03 -.959E-04
   0.414E+02 -.933E+02 -.277E+02   -.466E+02 0.940E+02 0.323E+02   0.527E+01 -.772E+00 -.466E+01   0.257E-03 -.139E-03 -.276E-03
   0.148E+01 -.419E+02 0.101E+02   -.132E+01 0.466E+02 -.132E+02   -.717E-01 -.468E+01 0.305E+01   0.323E-04 0.106E-02 0.678E-03
   0.561E+02 -.125E+02 -.497E+02   -.607E+02 0.125E+02 0.521E+02   0.474E+01 0.591E-01 -.250E+01   -.258E-03 0.893E-03 0.103E-02
   -.417E+02 -.134E+02 -.639E+02   0.454E+02 0.139E+02 0.676E+02   -.373E+01 -.540E+00 -.379E+01   0.477E-03 0.100E-02 0.940E-03
   -.383E+02 -.204E+02 -.605E+02   0.419E+02 0.191E+02 0.641E+02   -.363E+01 0.137E+01 -.368E+01   0.409E-03 -.154E-02 0.109E-02
   0.579E+02 -.305E+02 -.486E+02   -.625E+02 0.311E+02 0.510E+02   0.468E+01 -.586E+00 -.257E+01   -.360E-03 -.128E-02 0.125E-02
   0.116E+02 0.221E+01 0.149E+02   -.122E+02 -.659E+01 -.183E+02   0.649E+00 0.439E+01 0.335E+01   0.570E-04 -.120E-02 0.746E-03
   -.522E+01 -.382E+02 -.152E+02   0.630E+01 0.426E+02 0.185E+02   -.973E+00 -.443E+01 -.325E+01   0.171E-03 0.145E-02 -.212E-03
   -.276E+02 -.118E+02 0.709E+02   0.303E+02 0.125E+02 -.755E+02   -.268E+01 -.765E+00 0.460E+01   0.525E-03 0.927E-03 -.122E-02
   0.636E+02 -.111E+02 0.315E+02   -.688E+02 0.113E+02 -.327E+02   0.526E+01 -.138E+00 0.119E+01   -.309E-03 0.100E-02 -.100E-02
   0.655E+02 -.276E+02 0.334E+02   -.707E+02 0.282E+02 -.346E+02   0.524E+01 -.636E+00 0.117E+01   -.316E-03 -.126E-02 -.122E-02
   -.243E+02 -.203E+02 0.731E+02   0.269E+02 0.195E+02 -.778E+02   -.258E+01 0.828E+00 0.466E+01   0.404E-03 -.139E-02 -.144E-02
   0.346E+01 0.507E+01 -.931E+01   -.300E+01 -.980E+01 0.123E+02   -.366E+00 0.472E+01 -.294E+01   0.916E-04 -.155E-02 -.525E-03
   -.385E+02 -.263E+02 0.281E+01   0.403E+02 0.287E+02 -.287E+01   -.181E+01 -.240E+01 0.759E-01   -.563E-03 0.773E-03 0.286E-03
   -.349E+02 -.107E+02 0.524E+01   0.363E+02 0.810E+01 -.548E+01   -.153E+01 0.258E+01 0.252E+00   -.492E-03 -.108E-02 0.181E-03
   -.224E+02 -.963E+02 -.217E+02   0.245E+02 0.964E+02 0.129E+02   -.226E+01 -.113E+00 0.897E+01   -.116E-03 -.311E-03 -.320E-02
   -.313E+02 -.839E+02 0.289E+02   0.365E+02 0.833E+02 -.213E+02   -.530E+01 0.591E+00 -.759E+01   0.154E-02 -.872E-03 0.480E-02
   0.124E+02 -.110E+03 -.130E+03   -.129E+02 0.113E+03 0.132E+03   0.361E+00 -.260E+01 -.210E+01   0.215E-02 0.445E-02 0.363E-03
   0.312E+02 -.445E+02 -.118E+03   -.321E+02 0.417E+02 0.120E+03   0.738E+00 0.266E+01 -.196E+01   0.203E-02 -.627E-02 0.144E-02
   0.311E+02 -.102E+03 0.112E+03   -.321E+02 0.105E+03 -.114E+03   0.855E+00 -.277E+01 0.183E+01   0.338E-02 0.392E-02 -.206E-02
   0.486E+02 -.371E+02 0.124E+03   -.499E+02 0.346E+02 -.126E+03   0.123E+01 0.250E+01 0.202E+01   0.269E-02 -.615E-02 -.322E-02
 -----------------------------------------------------------------------------------------------
   0.450E+03 0.144E+01 -.126E+01   -.497E-12 -.590E-12 -.270E-12   -.450E+03 -.128E+01 0.132E+01   0.634E-01 -.567E-02 -.101E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001510     -0.010873      0.046603
      0.00000     12.39458      3.05075        -0.000927      0.020095     -0.046010
      1.93346     10.46111      5.78509        -0.001553     -0.017172     -0.040201
      1.93346     12.39458      1.68358        -0.001126      0.019032      0.037649
      0.01579     18.27072      4.40995         0.019541     -0.018563     -0.001929
      0.01518      4.57978      3.05187         0.010397      0.011922      0.004537
      1.95302     18.25716      5.79148         0.016199      0.003895      0.035977
      1.95217      4.59139      1.67271         0.007792      0.000259     -0.024605
     -0.01126      6.55997      4.40220         0.005045      0.112684     -0.013656
     -0.00584     16.28771      3.06557         0.003446     -0.094963      0.008271
      1.92282      6.57107      5.80208         0.011123      0.061127     -0.009515
      1.92675     16.28043      1.66450         0.012755     -0.047339      0.009635
      0.00000     14.32804      4.41792        -0.009044      0.088177     -0.012335
      0.00000      8.52765      3.05075        -0.014617     -0.114566      0.024423
      1.93346     14.32804      5.78509        -0.009846      0.029662     -0.012016
      1.93346      8.52765      1.68358        -0.008620     -0.060059     -0.005300
      0.00000     10.46111      9.88659        -0.002682     -0.020034      0.041755
      0.00000     12.39458      8.51942        -0.001343      0.019999     -0.040773
      1.93346     10.46111     11.25376        -0.001820     -0.018611     -0.035053
      1.93346     12.39458      7.15225        -0.000868      0.016494      0.034904
      0.01465     18.27645      9.86943         0.014304     -0.018508      0.013787
      0.01207      4.58226      8.53115         0.012716      0.001921      0.031574
      1.94956     18.26921     11.25924        -0.002141     -0.028519      0.002920
      1.94598      4.58985      7.14629         0.010322     -0.011284     -0.041704
     -0.00736      6.56885      9.87051         0.002127      0.078740     -0.010344
     -0.00623     16.28463      8.53501         0.007083     -0.056898      0.009190
      1.92618      6.57053     11.27058         0.011367      0.069673     -0.001498
      1.92980     16.27638      7.14052         0.006496     -0.034917     -0.022385
      0.00000     14.32804      9.88659        -0.012733      0.061232      0.002155
      0.00000      8.52765      8.51942        -0.009537     -0.068001      0.013847
      1.93346     14.32804     11.25376        -0.009603      0.042841     -0.010725
      1.93346      8.52765      7.15225        -0.019001     -0.047802     -0.001231
      0.00000     10.46111     15.35526        -0.001738     -0.021642      0.050522
      0.00000     12.39458     13.98809        -0.001915      0.022440     -0.042276
      1.93346     10.46111      0.31642        -0.002528     -0.008020     -0.043501
      1.93346     12.39458     12.62092        -0.002086      0.015138      0.045530
      0.01178     18.26951     15.33719         0.011214     -0.051622      0.022003
      0.01475      4.57601     14.00062         0.006304      0.054386     -0.014097
      1.94602     18.26335      0.32022        -0.003870     -0.025524      0.000510
      1.94852      4.58574     12.61046         0.005832      0.024093      0.001222
     -0.00748      6.56683     15.33713         0.004094      0.066161     -0.003670
     -0.00589     16.28273     14.00069        -0.001366     -0.068729      0.013707
      1.92803      6.57315      0.32834         0.005132      0.047001      0.009092
      1.92777     16.28273     12.60138         0.007119     -0.043969     -0.001978
      0.00000     14.32804     15.35526        -0.009436      0.052055     -0.001767
      0.00000      8.52765     13.98809        -0.012271     -0.070728      0.004089
      1.93346     14.32804      0.31642        -0.015806      0.039335     -0.029579
      1.93346      8.52765     12.62092        -0.011818     -0.064060      0.009007
      3.86693     10.46111      4.41792        -0.003309     -0.004398      0.029877
      3.86693     12.39458      3.05075        -0.002511      0.015068     -0.029699
      5.80039     10.46111      5.78509        -0.003785     -0.020074     -0.048820
      5.80039     12.39458      1.68358        -0.003087      0.020618      0.042228
      3.88516     18.25962      4.39465        -0.007591     -0.033696      0.013681
      3.88471      4.59141      3.06773        -0.014070      0.006280      0.021335
      5.81592     18.27107      5.79413        -0.017817     -0.032917     -0.005284
      5.81461      4.58258      1.66789        -0.017103      0.017578      0.019452
      3.86083      6.57593      4.40759        -0.003329      0.051833     -0.018570
      3.86490     16.27440      3.05804        -0.009548     -0.046206      0.018747
      5.79362      6.56602      5.80807        -0.010551      0.062718     -0.022047
      5.79814     16.28136      1.66134        -0.000886     -0.043870      0.019178
      3.86693     14.32804      4.41792        -0.005324      0.040745     -0.007301
      3.86693      8.52765      3.05075        -0.006559     -0.044903      0.011394
      5.80039     14.32804      5.78509        -0.003073      0.037278     -0.023655
      5.80039      8.52765      1.68358        -0.005389     -0.057504      0.003210
      3.86693     10.46111      9.88659        -0.003641     -0.017782      0.033685
      3.86693     12.39458      8.51942        -0.003210      0.015744     -0.031578
      5.80039     10.46111     11.25376        -0.002134     -0.020950     -0.037778
      5.80039     12.39458      7.15225        -0.002742      0.019737      0.044161
      3.88467     18.26443      9.86709        -0.010798     -0.020720      0.010914
      3.88406      4.58297      8.53308        -0.001529      0.038382      0.006454
      5.81621     18.27202     11.26299        -0.010752     -0.032118     -0.010649
      5.81617      4.57221      7.13731        -0.006349      0.032601      0.007380
      3.86235      6.57122      9.87240        -0.004757      0.063850     -0.023757
      3.86675     16.27680      8.53366        -0.011650     -0.048829      0.007449
      5.79522      6.57120     11.27238         0.001533      0.060798     -0.005713
      5.79793     16.28268      7.13181        -0.011185     -0.054014      0.004492
      3.86693     14.32804      9.88659         0.000632      0.021143      0.010623
      3.86693      8.52765      8.51942        -0.005819     -0.067670      0.015572
      5.80039     14.32804     11.25376        -0.008004      0.032278     -0.015538
      5.80039      8.52765      7.15225        -0.002219     -0.060304      0.008000
      3.86693     10.46111     15.35526        -0.003028     -0.018516      0.044765
      3.86693     12.39458     13.98809        -0.002329      0.019780     -0.036636
      5.80039     10.46111      0.31642        -0.003429     -0.010852     -0.049218
      5.80039     12.39458     12.62092        -0.001663      0.017370      0.048327
      3.88404     18.26572     15.33939        -0.006279     -0.052700      0.023872
      3.88404      4.58495     13.99892        -0.007845      0.045386     -0.007556
      5.81631     18.27278      0.32964         0.000633     -0.050504     -0.042485
      5.81730      4.58185     12.60620         0.000081      0.018635      0.011977
      3.86410      6.57169     15.33780        -0.009506      0.059681     -0.006049
      3.86391     16.28042     14.00051        -0.015166     -0.062798      0.011276
      5.79503      6.56952      0.33462        -0.002621      0.074849     -0.014733
      5.79593     16.28246     12.60001        -0.002230     -0.045477     -0.001939
      3.86693     14.32804     15.35526        -0.005436      0.046543      0.002803
      3.86693      8.52765     13.98809        -0.001513     -0.048248     -0.003585
      5.80039     14.32804      0.31642         0.001858      0.035988     -0.039339
      5.80039      8.52765     12.62092        -0.006770     -0.052421      0.016984
      7.35647     24.94367      8.62543         0.194715      0.016104     -0.199097
      0.11015      3.26024      4.10889         0.009705     -0.042895      0.005140
      2.03393      3.28809      0.59177         0.064461     -0.019725      0.061931
      0.10073      3.28689      9.62022         0.011584     -0.021416     -0.050881
      2.02248      3.29804      6.05095         0.048858     -0.023365      0.062054
      0.09661      3.28301     15.08814        -0.074614     -0.063868      0.047185
      2.02787      3.29685     11.51660         0.018176     -0.068467      0.009462
      3.96057      3.30608      4.16934         0.003510     -0.034392     -0.083227
      5.88767      3.28815      0.58027         0.065443     -0.029279      0.074868
      3.96023      3.29767      9.63135        -0.067043     -0.072992      0.022451
      5.89406      3.28520      6.04432         0.039698     -0.036605      0.056047
      3.95949      3.29823     15.09448        -0.079342     -0.074939      0.051714
      5.89442      3.29348     11.51210         0.003529     -0.052411      0.022870
      0.10544     19.57772      3.33758        -0.003346      0.043057     -0.010386
      2.04341     19.55402      6.87946        -0.006873      0.021452     -0.039844
      0.10481     19.57495      8.78656        -0.041179      0.028203     -0.007092
      2.03357     19.55990     12.35244         0.030363      0.035750     -0.042911
      0.09946     19.55836     14.24528        -0.043791      0.070909     -0.014525
      2.02234     19.55637      1.41014         0.028913      0.059982     -0.002066
      3.95957     19.54258      3.29336        -0.040046      0.070522      0.019983
      5.89223     19.56323      6.88353         0.012792      0.035548     -0.042471
      3.96639     19.54459      8.76263        -0.018504      0.048298      0.031977
      5.89453     19.56212     12.35595         0.013942      0.046555     -0.037454
      3.96445     19.54859     14.24063        -0.076297      0.093096     -0.044546
      5.89710     19.56017      1.42108         0.000944      0.069131     -0.002542
      7.08347      3.13837      4.74547        -0.022575      0.104091      0.010193
      1.27512      3.19125     -0.05409        -0.045854      0.059332     -0.015341
      7.07657      3.19605     10.27168        -0.013880      0.062365     -0.020505
      1.27164      3.20892      5.39423        -0.037478      0.046825      0.016349
      7.06574      3.19221     15.73573         0.085116      0.067800     -0.078499
      1.27309      3.21220     10.85848        -0.003110      0.052422      0.044675
      3.20026      3.22360      4.82125         0.000956      0.048201     -0.036912
      5.12880      3.20996     -0.07037        -0.033199      0.033491     -0.026276
      3.19968      3.21532     10.28815         0.082487      0.060866     -0.099584
      5.13157      3.21132      5.39458         0.010453      0.042486      0.004243
      3.20195      3.21837     15.75470         0.076778      0.053982     -0.114224
      5.13534      3.21048     10.85739         0.020077      0.060257      0.047454
      7.08065     19.67795      2.69034         0.000709     -0.076940      0.021602
      1.28711     19.64887      7.53186        -0.010855     -0.042037     -0.033638
      7.08027     19.66817      8.13506         0.031142     -0.067443      0.047489
      1.27548     19.64611     13.00460        -0.015552     -0.050728     -0.017562
      7.07273     19.64479     13.59297         0.040047     -0.048599      0.050979
      1.27096     19.64376      2.06925        -0.011195     -0.053232     -0.037209
      3.19788     19.62353      2.64005         0.048943     -0.045698      0.067039
      5.13262     19.62730      7.53942         0.020322     -0.018114     -0.006099
      3.20992     19.62114      8.10213         0.018902     -0.034622      0.065837
      5.13758     19.63896     13.01293         0.002238     -0.045224     -0.031481
      3.20452     19.62892     13.58275         0.077562     -0.048710      0.096680
      5.13486     19.63912      2.07263         0.030805     -0.050952     -0.036224
      6.51314     27.03676     10.39618         0.080749      0.013010     -0.065183
      5.50986     26.10486     11.52766         0.090607      0.034216     -0.095749
      7.26770     26.23274     11.79916        -0.031037     -0.036009     -0.038814
      7.07387     23.44417     11.69461        -0.017842      0.041564     -0.022223
      5.35337     23.85294     11.45848         0.083627     -0.043615     -0.091642
      6.20019     22.86404     10.25036         0.084021      0.006414     -0.040654
      6.25388     27.16582      7.18946         0.098533      0.006619      0.020359
      6.60350     26.45595      5.58845         0.009743     -0.016428     -0.011383
      4.97242     26.32445      6.29421         0.024940      0.041734      0.028199
      4.82002     24.04017      6.22290         0.006548     -0.047726      0.020438
      6.42183     23.73786      5.50258         0.014016      0.015660     -0.019293
      5.97541     22.98075      7.05598         0.093575     -0.013735      0.013733
      0.50387     26.15563      8.59231        -0.074007     -0.028397      0.011535
      0.35736     23.64386      8.50273        -0.072697      0.009371      0.012997
      6.66872     24.93196     10.20663        -0.138761     -0.014186      0.164779
      6.40290     25.05316      7.18602        -0.076370     -0.024428     -0.038811
      6.49249     26.12682     11.01065        -0.100301      0.105783      0.171817
      6.31985     23.72149     10.92822        -0.112332     -0.122115      0.095302
      6.05297     26.30429      6.53815        -0.096685      0.069113      0.017811
      5.89238     23.90160      6.46184        -0.073565     -0.048287      0.046481
 -----------------------------------------------------------------------------------
    total drift:                                0.091163      0.154061      0.059946


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6056195761 eV

  energy  without entropy=     -902.6979720876  energy(sigma->0) =     -902.63640375
 
 d Force = 0.1101944E-01[ 0.369E-02, 0.183E-01]  d Energy = 0.1098620E-01 0.332E-04
 d Force =-0.7634935E+02[-0.764E+02,-0.763E+02]  d Ewald  =-0.7634932E+02-0.366E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1128429E-01  (-0.9414957E-01)
 number of electron     595.9999762 magnetization 
 augmentation part       -4.7006163 magnetization 

  free energy =  -0.902616905663E+03  energy without entropy=  -0.902707430729E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.2632490E-02  (-0.2963988E-02)
 number of electron     595.9999762 magnetization 
 augmentation part       -4.7029051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8763
  0.8763

  free energy =  -0.902619538153E+03  energy without entropy=  -0.902711714747E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.1333882E-03  (-0.8778338E-04)
 number of electron     595.9999762 magnetization 
 augmentation part       -4.7043896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2857
  1.1521  1.4192

  free energy =  -0.902619404765E+03  energy without entropy=  -0.902710274436E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   4)  ---------------------------------------



 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.6816183E-04  (-0.6167781E-04)
 number of electron     595.9999762 magnetization 
 augmentation part       -4.7008134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1503
  1.9368  1.0649  0.4490

  free energy =  -0.902619472927E+03  energy without entropy=  -0.902714357594E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.9086272E-04  (-0.4215047E-04)
 number of electron     595.9999762 magnetization 
 augmentation part       -4.7011525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0771
  2.2022  0.8719  0.8719  0.3625

  free energy =  -0.902619382064E+03  energy without entropy=  -0.902710068100E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.6053400E-05  (-0.8415256E-05)
 number of electron     595.9999762 magnetization 
 augmentation part       -4.7011525 magnetization 

  free energy =  -0.902619376010E+03  energy without entropy=  -0.902710935706E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6372       2 -87.6367       3 -87.6323       4 -87.6336       5 -88.0231
       6 -88.0252       7 -88.0212       8 -88.0186       9 -87.6309      10 -87.6268
      11 -87.6196      12 -87.6207      13 -87.6486      14 -87.6530      15 -87.6426
      16 -87.6473      17 -87.6334      18 -87.6349      19 -87.6327      20 -87.6321
      21 -88.0261      22 -88.0223      23 -88.0235      24 -88.0220      25 -87.6230
      26 -87.6262      27 -87.6217      28 -87.6191      29 -87.6468      30 -87.6434
      31 -87.6437      32 -87.6429      33 -87.6345      34 -87.6327      35 -87.6335
      36 -87.6334      37 -88.0191      38 -88.0253      39 -88.0223      40 -88.0202
      41 -87.6235      42 -87.6189      43 -87.6207      44 -87.6210      45 -87.6428
      46 -87.6454      47 -87.6421      48 -87.6442      49 -87.6307      50 -87.6308
      51 -87.6354      52 -87.6353      53 -88.0218      54 -88.0230      55 -88.0220
      56 -88.0232      57 -87.6162      58 -87.6151      59 -87.6189      60 -87.6175
      61 -87.6424      62 -87.6432      63 -87.6447      64 -87.6467      65 -87.6318
      66 -87.6314      67 -87.6328      68 -87.6355      69 -88.0189      70 -88.0214
      71 -88.0246      72 -88.0171      73 -87.6207      74 -87.6166      75 -87.6193
      76 -87.6235      77 -87.6402      78 -87.6437      79 -87.6411      80 -87.6441
      81 -87.6327      82 -87.6321      83 -87.6350      84 -87.6332      85 -88.0181
      86 -88.0200      87 -88.0193      88 -88.0225      89 -87.6182      90 -87.6184
      91 -87.6227      92 -87.6201      93 -87.6433      94 -87.6422      95 -87.6417
      96 -87.6417      97 -86.2212      98 -74.8499      99 -74.8262     100 -74.8181
     101 -74.8328     102 -74.8144     103 -74.8137     104 -74.8107     105 -74.8127
     106 -74.8039     107 -74.7693     108 -74.8095     109 -74.8023     110 -74.8296
     111 -74.8244     112 -74.8150     113 -74.8165     114 -74.8146     115 -74.8296
     116 -74.8127     117 -74.7981     118 -74.8053     119 -74.8088     120 -74.8073
     121 -74.7854     122 -38.2724     123 -38.1925     124 -38.1678     125 -38.2187
     126 -38.1753     127 -38.1606     128 -38.1467     129 -38.1714     130 -38.1287
     131 -38.1193     132 -38.1457     133 -38.1393     134 -38.2178     135 -38.1873
     136 -38.1853     137 -38.1707     138 -38.1634     139 -38.2041     140 -38.1486
     141 -38.1338     142 -38.1194     143 -38.1479     144 -38.1340     145 -38.1298
     146 -35.0004     147 -34.7742     148 -34.6591     149 -34.6596     150 -34.7753
     151 -34.9922     152 -34.9887     153 -34.6829     154 -34.7409     155 -34.7394
     156 -34.6765     157 -34.9852     158 -33.4028     159 -33.4043     160 -65.9765
     161 -65.9862     162 -52.1064     163 -52.1084     164 -52.1049     165 -52.1025
 
 
 
 E-fermi :   2.2760     XC(G=0):  -6.8162     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5090      2.00000
      2     -19.5040      2.00000
      3     -19.4820      2.00000
      4     -19.4784      2.00000
      5     -19.4773      2.00000
      6     -19.4723      2.00000
      7     -19.0218      2.00000
      8     -19.0115      2.00000
      9     -19.0075      2.00000
     10     -19.0020      2.00000
     11     -19.0002      2.00000
     12     -18.9986      2.00000
     13     -18.9965      2.00000
     14     -18.9958      2.00000
     15     -18.9958      2.00000
     16     -18.9953      2.00000
     17     -18.9929      2.00000
     18     -18.9855      2.00000
     19     -18.5753      2.00000
     20     -18.5684      2.00000
     21     -18.5634      2.00000
     22     -18.5598      2.00000
     23     -18.5254      2.00000
     24     -18.5236      2.00000
     25     -15.4092      2.00000
     26     -15.1821      2.00000
     27     -10.4844      2.00000
     28     -10.4285      2.00000
     29     -10.2145      2.00000
     30      -9.8713      2.00000
     31      -9.7455      2.00000
     32      -9.7445      2.00000
     33      -9.4274      2.00000
     34      -9.4230      2.00000
     35      -9.4212      2.00000
     36      -9.0228      2.00000
     37      -9.0207      2.00000
     38      -8.9224      2.00000
     39      -8.7967      2.00000
     40      -8.6102      2.00000
     41      -8.6075      2.00000
     42      -8.3761      2.00000
     43      -8.3757      2.00000
     44      -8.3425      2.00000
     45      -8.2609      2.00000
     46      -8.2592      2.00000
     47      -8.2390      2.00000
     48      -8.2370      2.00000
     49      -8.1428      2.00000
     50      -8.1088      2.00000
     51      -8.1073      2.00000
     52      -8.1068      2.00000
     53      -8.1056      2.00000
     54      -8.0902      2.00000
     55      -8.0891      2.00000
     56      -8.0270      2.00000
     57      -8.0254      2.00000
     58      -8.0223      2.00000
     59      -8.0202      2.00000
     60      -8.0196      2.00000
     61      -8.0183      2.00000
     62      -8.0059      2.00000
     63      -8.0056      2.00000
     64      -7.8168      2.00000
     65      -7.8160      2.00000
     66      -7.8147      2.00000
     67      -7.8133      2.00000
     68      -7.7927      2.00000
     69      -7.7903      2.00000
     70      -7.6724      2.00000
     71      -7.4269      2.00000
     72      -7.4249      2.00000
     73      -7.3771      2.00000
     74      -7.3754      2.00000
     75      -7.3728      2.00000
     76      -7.3719      2.00000
     77      -7.2161      2.00000
     78      -7.2138      2.00000
     79      -7.2043      2.00000
     80      -7.2031      2.00000
     81      -7.0155      2.00000
     82      -7.0113      2.00000
     83      -6.9650      2.00000
     84      -6.8646      2.00000
     85      -6.8624      2.00000
     86      -6.7552      2.00000
     87      -6.7534      2.00000
     88      -6.7516      2.00000
     89      -6.7503      2.00000
     90      -6.4346      2.00000
     91      -6.1778      2.00000
     92      -6.1771      2.00000
     93      -6.1622      2.00000
     94      -6.1612      2.00000
     95      -6.1039      2.00000
     96      -6.1033      2.00000
     97      -6.1020      2.00000
     98      -6.0356      2.00000
     99      -6.0345      2.00000
    100      -6.0341      2.00000
    101      -6.0337      2.00000
    102      -6.0219      2.00000
    103      -5.6467      2.00000
    104      -5.4678      2.00000
    105      -5.4644      2.00000
    106      -5.4172      2.00000
    107      -5.4094      2.00000
    108      -5.3706      2.00000
    109      -5.3698      2.00000
    110      -5.3694      2.00000
    111      -5.3689      2.00000
    112      -5.1040      2.00000
    113      -5.1039      2.00000
    114      -5.1034      2.00000
    115      -5.1033      2.00000
    116      -5.0652      2.00000
    117      -4.9937      2.00000
    118      -4.9924      2.00000
    119      -4.8517      2.00000
    120      -4.8493      2.00000
    121      -4.8487      2.00000
    122      -4.8465      2.00000
    123      -4.6741      2.00000
    124      -4.6632      2.00000
    125      -4.6622      2.00000
    126      -4.6594      2.00000
    127      -4.6584      2.00000
    128      -4.6362      2.00000
    129      -4.6353      2.00000
    130      -4.6325      2.00000
    131      -4.6313      2.00000
    132      -4.5125      2.00000
    133      -4.3779      2.00000
    134      -4.3760      2.00000
    135      -4.3198      2.00000
    136      -4.3173      2.00000
    137      -4.2260      2.00000
    138      -4.1492      2.00000
    139      -4.1473      2.00000
    140      -4.0686      2.00000
    141      -4.0682      2.00000
    142      -4.0493      2.00000
    143      -4.0046      2.00000
    144      -3.9430      2.00000
    145      -3.8580      2.00000
    146      -3.7129      2.00000
    147      -3.7088      2.00000
    148      -3.5801      2.00000
    149      -3.5787      2.00000
    150      -3.4121      2.00000
    151      -3.4108      2.00000
    152      -3.3940      2.00000
    153      -3.3870      2.00000
    154      -3.3848      2.00000
    155      -3.3831      2.00000
    156      -3.3809      2.00000
    157      -3.3588      2.00000
    158      -3.3459      2.00000
    159      -3.3443      2.00000
    160      -3.3415      2.00000
    161      -3.3396      2.00000
    162      -3.3320      2.00000
    163      -3.1298      2.00000
    164      -3.0948      2.00000
    165      -3.0924      2.00000
    166      -2.9137      2.00000
    167      -2.9125      2.00000
    168      -2.8255      2.00000
    169      -2.8223      2.00000
    170      -2.8207      2.00000
    171      -2.8163      2.00000
    172      -2.6650      2.00000
    173      -2.6604      2.00000
    174      -2.6559      2.00000
    175      -2.6530      2.00000
    176      -2.6154      2.00000
    177      -2.5470      2.00000
    178      -2.5156      2.00000
    179      -2.4944      2.00000
    180      -2.4921      2.00000
    181      -2.4360      2.00000
    182      -2.4292      2.00000
    183      -2.4268      2.00000
    184      -2.4230      2.00000
    185      -2.4208      2.00000
    186      -2.4193      2.00000
    187      -2.4085      2.00000
    188      -2.4069      2.00000
    189      -2.4064      2.00000
    190      -2.4039      2.00000
    191      -2.3957      2.00000
    192      -2.3119      2.00000
    193      -2.3098      2.00000
    194      -2.3087      2.00000
    195      -2.3049      2.00000
    196      -2.2954      2.00000
    197      -2.0973      2.00000
    198      -2.0946      2.00000
    199      -2.0668      2.00000
    200      -2.0664      2.00000
    201      -2.0344      2.00000
    202      -1.9768      2.00000
    203      -1.9616      2.00000
    204      -1.9609      2.00000
    205      -1.9596      2.00000
    206      -1.9593      2.00000
    207      -1.8636      2.00000
    208      -1.8500      2.00000
    209      -1.8481      2.00000
    210      -1.8474      2.00000
    211      -1.8440      2.00000
    212      -1.7402      2.00000
    213      -1.7391      2.00000
    214      -1.6575      2.00000
    215      -1.6524      2.00000
    216      -1.6213      2.00000
    217      -1.5905      2.00000
    218      -1.5218      2.00000
    219      -1.4294      2.00000
    220      -1.4293      2.00000
    221      -1.3662      2.00000
    222      -1.2754      2.00000
    223      -1.2721      2.00000
    224      -1.2649      2.00000
    225      -1.2370      2.00000
    226      -1.2366      2.00000
    227      -1.1986      2.00000
    228      -1.0856      2.00000
    229      -1.0838      2.00000
    230      -1.0825      2.00000
    231      -1.0815      2.00000
    232      -1.0629      2.00000
    233      -1.0612      2.00000
    234      -1.0313      2.00000
    235      -1.0289      2.00000
    236      -1.0279      2.00000
    237      -1.0272      2.00000
    238      -0.9027      2.00000
    239      -0.8987      2.00000
    240      -0.8769      2.00000
    241      -0.8728      2.00000
    242      -0.8640      2.00000
    243      -0.8443      2.00000
    244      -0.7815      2.00000
    245      -0.7806      2.00000
    246      -0.5963      2.00000
    247      -0.5910      2.00000
    248      -0.4805      2.00000
    249      -0.4798      2.00000
    250      -0.4623      2.00000
    251      -0.4611      2.00000
    252      -0.4328      2.00000
    253      -0.4322      2.00000
    254      -0.4308      2.00000
    255      -0.4302      2.00000
    256      -0.4105      2.00000
    257      -0.3369      2.00000
    258      -0.3338      2.00000
    259      -0.2723      2.00000
    260      -0.2711      2.00000
    261      -0.2304      2.00000
    262      -0.2278      2.00000
    263      -0.2269      2.00000
    264      -0.2245      2.00000
    265      -0.0803      2.00000
    266      -0.0785      2.00000
    267      -0.0181      2.00000
    268       0.0247      2.00000
    269       0.0267      2.00000
    270       0.0896      2.00000
    271       0.1181      2.00000
    272       0.1190      2.00000
    273       0.1206      2.00000
    274       0.1228      2.00000
    275       0.1770      2.00000
    276       0.1784      2.00000
    277       0.2832      2.00000
    278       0.2841      2.00000
    279       0.3663      2.00000
    280       0.3664      2.00000
    281       0.4461      2.00000
    282       0.4465      2.00000
    283       0.5152      2.00000
    284       0.5158      2.00000
    285       0.5164      2.00000
    286       0.5165      2.00000
    287       0.5839      2.00000
    288       0.6904      2.00000
    289       0.8012      2.00000
    290       0.8037      2.00000
    291       0.8135      2.00000
    292       0.8149      2.00000
    293       0.9022      2.00000
    294       1.0277      2.00000
    295       1.3234      2.00000
    296       1.4482      2.00000
    297       1.7321      2.00082
    298       2.1033      2.00911
    299       2.3371      0.50858
    300       2.4643     -0.03591
    301       2.4681     -0.04096
    302       2.5469     -0.06661
    303       2.5474     -0.06644
    304       2.5481     -0.06624
    305       2.5487     -0.06605
    306       2.6291     -0.03161
    307       2.8066     -0.00114
    308       2.9153     -0.00006
    309       2.9164     -0.00006
    310       3.0263     -0.00000
    311       3.1111     -0.00000
    312       3.1118     -0.00000
    313       3.2068     -0.00000
    314       3.2120     -0.00000
    315       3.2317     -0.00000
    316       3.2329     -0.00000
    317       3.2942     -0.00000
    318       3.2959     -0.00000
    319       3.2965     -0.00000
    320       3.2981     -0.00000
    321       3.2993     -0.00000
    322       3.3631     -0.00000
    323       3.3648     -0.00000
    324       3.3899     -0.00000
    325       3.3904     -0.00000
    326       3.4193     -0.00000
    327       3.4199     -0.00000
    328       3.4781     -0.00000
    329       3.4816     -0.00000
    330       3.4835     -0.00000
    331       3.4841     -0.00000
    332       3.4874     -0.00000
    333       3.4982     -0.00000
    334       3.5702     -0.00000
    335       3.5705     -0.00000
    336       3.5715     -0.00000
    337       3.5719     -0.00000
    338       3.6486     -0.00000
    339       3.6492     -0.00000
    340       3.6602     -0.00000
    341       3.6615     -0.00000
    342       3.9059     -0.00000
    343       3.9065     -0.00000
    344       4.0291     -0.00000
    345       4.0480     -0.00000
    346       4.0499     -0.00000
    347       4.0520     -0.00000
    348       4.0522     -0.00000
    349       4.1310     -0.00000
    350       4.1333     -0.00000
    351       4.1402     -0.00000
    352       4.1416     -0.00000
    353       4.1677     -0.00000
    354       4.1843     -0.00000
    355       4.3742     -0.00000
    356       4.3764     -0.00000
    357       4.3766     -0.00000
    358       4.3780     -0.00000
    359       4.3864     -0.00000
    360       4.4167     -0.00000
    361       4.4195     -0.00000
    362       4.4216     -0.00000
    363       4.4655     -0.00000
    364       4.4668     -0.00000
    365       4.5716     -0.00000
    366       4.6247     -0.00000
    367       4.7405     -0.00000
    368       4.7419     -0.00000
    369       4.7436     -0.00000
    370       4.7456     -0.00000
    371       4.7770     -0.00000
    372       4.8410     -0.00000
    373       4.8421     -0.00000
    374       4.9002     -0.00000
    375       4.9434     -0.00000
    376       4.9451     -0.00000
    377       4.9478     -0.00000
    378       4.9487     -0.00000
    379       4.9812     -0.00000
    380       4.9816     -0.00000
    381       5.0726     -0.00000
    382       5.0730     -0.00000
    383       5.0919     -0.00000
    384       5.0923     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3674      2.00000
      2     -19.3643      2.00000
      3     -19.3531      2.00000
      4     -19.3508      2.00000
      5     -19.3465      2.00000
      6     -19.3432      2.00000
      7     -19.3425      2.00000
      8     -19.3353      2.00000
      9     -19.3305      2.00000
     10     -19.3302      2.00000
     11     -19.3232      2.00000
     12     -19.3157      2.00000
     13     -18.7234      2.00000
     14     -18.7078      2.00000
     15     -18.6941      2.00000
     16     -18.6937      2.00000
     17     -18.6787      2.00000
     18     -18.6734      2.00000
     19     -18.6706      2.00000
     20     -18.6694      2.00000
     21     -18.6679      2.00000
     22     -18.6657      2.00000
     23     -18.6447      2.00000
     24     -18.6437      2.00000
     25     -15.4091      2.00000
     26     -15.1820      2.00000
     27     -10.4844      2.00000
     28     -10.4285      2.00000
     29      -9.6870      2.00000
     30      -9.6863      2.00000
     31      -9.3564      2.00000
     32      -9.3557      2.00000
     33      -9.2471      2.00000
     34      -9.2466      2.00000
     35      -9.2460      2.00000
     36      -9.2454      2.00000
     37      -8.9564      2.00000
     38      -8.9555      2.00000
     39      -8.9542      2.00000
     40      -8.9529      2.00000
     41      -8.9435      2.00000
     42      -8.9388      2.00000
     43      -8.7969      2.00000
     44      -8.6275      2.00000
     45      -8.6261      2.00000
     46      -8.6206      2.00000
     47      -8.6177      2.00000
     48      -8.4769      2.00000
     49      -8.4698      2.00000
     50      -8.2776      2.00000
     51      -8.2761      2.00000
     52      -8.2694      2.00000
     53      -8.2668      2.00000
     54      -8.1428      2.00000
     55      -7.9944      2.00000
     56      -7.9939      2.00000
     57      -7.9936      2.00000
     58      -7.9926      2.00000
     59      -7.9410      2.00000
     60      -7.9384      2.00000
     61      -7.9373      2.00000
     62      -7.9341      2.00000
     63      -7.9187      2.00000
     64      -7.9133      2.00000
     65      -7.6742      2.00000
     66      -7.6736      2.00000
     67      -7.6730      2.00000
     68      -7.6715      2.00000
     69      -7.6490      2.00000
     70      -7.6475      2.00000
     71      -7.6471      2.00000
     72      -7.6420      2.00000
     73      -7.2903      2.00000
     74      -7.2845      2.00000
     75      -7.2824      2.00000
     76      -7.2767      2.00000
     77      -7.2496      2.00000
     78      -7.2448      2.00000
     79      -7.2442      2.00000
     80      -7.2404      2.00000
     81      -7.2323      2.00000
     82      -7.2302      2.00000
     83      -7.2279      2.00000
     84      -7.2269      2.00000
     85      -7.2223      2.00000
     86      -7.2180      2.00000
     87      -6.5149      2.00000
     88      -6.5142      2.00000
     89      -6.5135      2.00000
     90      -6.5111      2.00000
     91      -6.0928      2.00000
     92      -6.0920      2.00000
     93      -6.0834      2.00000
     94      -6.0818      2.00000
     95      -6.0573      2.00000
     96      -6.0526      2.00000
     97      -6.0214      2.00000
     98      -6.0046      2.00000
     99      -6.0042      2.00000
    100      -5.9934      2.00000
    101      -5.9917      2.00000
    102      -5.9088      2.00000
    103      -5.9065      2.00000
    104      -5.4605      2.00000
    105      -5.4532      2.00000
    106      -5.3175      2.00000
    107      -5.3088      2.00000
    108      -5.3049      2.00000
    109      -5.2957      2.00000
    110      -4.9738      2.00000
    111      -4.9722      2.00000
    112      -4.9705      2.00000
    113      -4.9702      2.00000
    114      -4.8458      2.00000
    115      -4.8347      2.00000
    116      -4.7958      2.00000
    117      -4.7949      2.00000
    118      -4.7892      2.00000
    119      -4.7886      2.00000
    120      -4.6736      2.00000
    121      -4.5279      2.00000
    122      -4.5266      2.00000
    123      -4.5238      2.00000
    124      -4.5214      2.00000
    125      -4.3072      2.00000
    126      -4.3050      2.00000
    127      -4.3030      2.00000
    128      -4.3009      2.00000
    129      -4.2774      2.00000
    130      -4.2676      2.00000
    131      -4.2266      2.00000
    132      -4.2123      2.00000
    133      -4.2103      2.00000
    134      -4.2097      2.00000
    135      -4.2057      2.00000
    136      -4.0523      2.00000
    137      -3.9432      2.00000
    138      -3.9181      2.00000
    139      -3.9169      2.00000
    140      -3.9124      2.00000
    141      -3.9104      2.00000
    142      -3.8588      2.00000
    143      -3.6358      2.00000
    144      -3.6312      2.00000
    145      -3.5562      2.00000
    146      -3.5529      2.00000
    147      -3.5505      2.00000
    148      -3.5491      2.00000
    149      -3.2861      2.00000
    150      -3.2857      2.00000
    151      -3.2834      2.00000
    152      -3.2816      2.00000
    153      -3.1998      2.00000
    154      -3.1916      2.00000
    155      -3.1782      2.00000
    156      -3.1706      2.00000
    157      -3.1226      2.00000
    158      -3.0821      2.00000
    159      -3.0805      2.00000
    160      -3.0749      2.00000
    161      -3.0734      2.00000
    162      -2.9766      2.00000
    163      -2.9744      2.00000
    164      -2.9729      2.00000
    165      -2.9710      2.00000
    166      -2.9390      2.00000
    167      -2.9369      2.00000
    168      -2.9350      2.00000
    169      -2.9325      2.00000
    170      -2.8825      2.00000
    171      -2.8812      2.00000
    172      -2.8800      2.00000
    173      -2.8797      2.00000
    174      -2.8550      2.00000
    175      -2.8535      2.00000
    176      -2.7485      2.00000
    177      -2.7368      2.00000
    178      -2.7189      2.00000
    179      -2.7069      2.00000
    180      -2.5911      2.00000
    181      -2.5908      2.00000
    182      -2.4362      2.00000
    183      -2.4236      2.00000
    184      -2.4161      2.00000
    185      -2.3973      2.00000
    186      -2.3257      2.00000
    187      -2.3237      2.00000
    188      -2.3202      2.00000
    189      -2.3179      2.00000
    190      -2.3032      2.00000
    191      -2.3018      2.00000
    192      -2.2996      2.00000
    193      -2.2993      2.00000
    194      -2.1558      2.00000
    195      -2.1535      2.00000
    196      -2.1498      2.00000
    197      -2.1482      2.00000
    198      -2.1369      2.00000
    199      -2.1269      2.00000
    200      -2.1255      2.00000
    201      -2.1247      2.00000
    202      -2.1223      2.00000
    203      -2.1222      2.00000
    204      -2.1212      2.00000
    205      -2.1166      2.00000
    206      -2.0287      2.00000
    207      -2.0245      2.00000
    208      -1.9781      2.00000
    209      -1.9090      2.00000
    210      -1.9085      2.00000
    211      -1.8706      2.00000
    212      -1.8625      2.00000
    213      -1.8617      2.00000
    214      -1.8585      2.00000
    215      -1.8510      2.00000
    216      -1.7172      2.00000
    217      -1.7134      2.00000
    218      -1.7112      2.00000
    219      -1.7095      2.00000
    220      -1.6384      2.00000
    221      -1.6352      2.00000
    222      -1.6113      2.00000
    223      -1.6069      2.00000
    224      -1.6063      2.00000
    225      -1.6054      2.00000
    226      -1.6046      2.00000
    227      -1.6031      2.00000
    228      -1.5208      2.00000
    229      -1.5008      2.00000
    230      -1.4996      2.00000
    231      -1.4988      2.00000
    232      -1.4985      2.00000
    233      -1.3684      2.00000
    234      -1.2901      2.00000
    235      -1.2858      2.00000
    236      -1.1928      2.00000
    237      -1.1909      2.00000
    238      -1.1880      2.00000
    239      -1.1868      2.00000
    240      -1.1191      2.00000
    241      -1.1169      2.00000
    242      -1.0127      2.00000
    243      -1.0084      2.00000
    244      -1.0010      2.00000
    245      -0.9987      2.00000
    246      -0.9564      2.00000
    247      -0.9562      2.00000
    248      -0.9557      2.00000
    249      -0.9521      2.00000
    250      -0.9504      2.00000
    251      -0.9493      2.00000
    252      -0.8422      2.00000
    253      -0.6251      2.00000
    254      -0.6228      2.00000
    255      -0.5543      2.00000
    256      -0.5537      2.00000
    257      -0.5533      2.00000
    258      -0.5522      2.00000
    259      -0.5159      2.00000
    260      -0.5149      2.00000
    261      -0.5107      2.00000
    262      -0.5100      2.00000
    263      -0.4857      2.00000
    264      -0.4855      2.00000
    265      -0.4845      2.00000
    266      -0.4839      2.00000
    267      -0.3674      2.00000
    268      -0.3656      2.00000
    269      -0.2410      2.00000
    270      -0.2392      2.00000
    271      -0.2373      2.00000
    272      -0.2358      2.00000
    273      -0.1418      2.00000
    274      -0.1378      2.00000
    275      -0.0831      2.00000
    276      -0.0797      2.00000
    277      -0.0483      2.00000
    278      -0.0463      2.00000
    279       0.0253      2.00000
    280       0.0285      2.00000
    281       0.0331      2.00000
    282       0.0333      2.00000
    283       0.1186      2.00000
    284       0.1218      2.00000
    285       0.1235      2.00000
    286       0.1243      2.00000
    287       0.4358      2.00000
    288       0.4367      2.00000
    289       0.4388      2.00000
    290       0.4393      2.00000
    291       0.6157      2.00000
    292       0.6169      2.00000
    293       0.6174      2.00000
    294       0.6179      2.00000
    295       0.6544      2.00000
    296       0.6615      2.00000
    297       1.7277      2.00074
    298       2.1070      2.00134
    299       2.5179     -0.07084
    300       2.5220     -0.07091
    301       2.7846     -0.00191
    302       2.7859     -0.00185
    303       3.0203     -0.00000
    304       3.0239     -0.00000
    305       3.3184     -0.00000
    306       3.3266     -0.00000
    307       3.3428     -0.00000
    308       3.3438     -0.00000
    309       3.3447     -0.00000
    310       3.3452     -0.00000
    311       3.4383     -0.00000
    312       3.4388     -0.00000
    313       3.4399     -0.00000
    314       3.4403     -0.00000
    315       3.6411     -0.00000
    316       3.6451     -0.00000
    317       3.6663     -0.00000
    318       3.6687     -0.00000
    319       3.6709     -0.00000
    320       3.6722     -0.00000
    321       3.6911     -0.00000
    322       3.6953     -0.00000
    323       3.7032     -0.00000
    324       3.7061     -0.00000
    325       3.7799     -0.00000
    326       3.7816     -0.00000
    327       3.7859     -0.00000
    328       3.7890     -0.00000
    329       4.0812     -0.00000
    330       4.0815     -0.00000
    331       4.0851     -0.00000
    332       4.0869     -0.00000
    333       4.1091     -0.00000
    334       4.1154     -0.00000
    335       4.2287     -0.00000
    336       4.2312     -0.00000
    337       4.2391     -0.00000
    338       4.2409     -0.00000
    339       4.3968     -0.00000
    340       4.3973     -0.00000
    341       4.4001     -0.00000
    342       4.4036     -0.00000
    343       4.4995     -0.00000
    344       4.5028     -0.00000
    345       4.5036     -0.00000
    346       4.5040     -0.00000
    347       4.5079     -0.00000
    348       4.5126     -0.00000
    349       4.5493     -0.00000
    350       4.5502     -0.00000
    351       4.5524     -0.00000
    352       4.5550     -0.00000
    353       4.5800     -0.00000
    354       4.5946     -0.00000
    355       4.8342     -0.00000
    356       4.8357     -0.00000
    357       4.8411     -0.00000
    358       4.8429     -0.00000
    359       4.9628     -0.00000
    360       4.9649     -0.00000
    361       5.0031     -0.00000
    362       5.0043     -0.00000
    363       5.0054     -0.00000
    364       5.0057     -0.00000
    365       5.0112     -0.00000
    366       5.0145     -0.00000
    367       5.1269     -0.00000
    368       5.1292     -0.00000
    369       5.1375     -0.00000
    370       5.1380     -0.00000
    371       5.1569     -0.00000
    372       5.1689     -0.00000
    373       5.3130     -0.00000
    374       5.3219     -0.00000
    375       5.3809     -0.00000
    376       5.3828     -0.00000
    377       5.3831     -0.00000
    378       5.3851     -0.00000
    379       5.4328     -0.00000
    380       5.4349     -0.00000
    381       5.4356     -0.00000
    382       5.4378     -0.00000
    383       5.6508     -0.00000
    384       5.6741     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.414  36.861  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
 -0.000  -0.000   0.000   4.255  -0.000   0.000   7.933  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.933  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.003  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.002  -0.001   0.000   0.000  -0.000  -0.000
  0.001   0.002   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.936  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000  -0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23274.45073-33357.55527 23669.94459    59.47636   -50.44459    99.07075
  Hartree 30146.65730-24180.78457 29420.33730    35.74117   -46.12275    69.53016
  E(xc)   -2173.08079 -2176.43335 -2170.02227     0.08988    -0.01135     0.08479
  Local  -60845.36767 50032.67635-60424.27604   -91.78569    96.26896  -166.17872
  n-local  2962.17026  2967.56456  2979.37666     0.73261     0.35008     0.75644
  augment  -398.06333  -384.99630  -397.51863    -0.15778    -0.00543    -0.09477
  Kinetic  6764.13389  6810.93180  6605.51054    -4.16421     0.39426    -3.14758
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -6.7486062    -26.2457665    -54.2968396     -0.0676573      0.4291719      0.0210655
  in kB       -2.9934548    -11.6417396    -24.0842524     -0.0300105      0.1903662      0.0093439
  external PRESSURE =     -12.9064823 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.345E-02 0.277E+02 0.168E+01   -.590E-04 -.276E+02 -.168E+01   -.443E-02 -.595E-01 0.504E-01   -.655E-04 -.459E-03 0.340E-04
   -.793E-02 -.162E+02 0.168E+01   0.110E-01 0.161E+02 -.167E+01   -.335E-02 0.607E-01 -.553E-01   -.721E-04 0.431E-03 -.376E-04
   0.461E-01 0.275E+02 0.163E+01   -.411E-01 -.275E+02 -.160E+01   -.594E-02 -.610E-01 -.720E-01   -.436E-04 -.401E-03 -.141E-05
   0.398E-01 -.165E+02 0.802E+00   -.354E-01 0.165E+02 -.827E+00   -.490E-02 0.648E-01 0.629E-01   -.505E-04 0.382E-03 -.102E-03
   0.200E+01 -.147E+03 -.359E+02   -.203E+01 0.145E+03 0.373E+02   0.495E-01 0.137E+01 -.142E+01   -.698E-03 -.370E-02 0.197E-02
   0.336E+01 0.161E+03 0.574E+02   -.335E+01 -.159E+03 -.589E+02   -.342E-02 -.132E+01 0.148E+01   -.975E-03 0.433E-02 -.627E-03
   0.263E+01 -.141E+03 0.655E+02   -.269E+01 0.139E+03 -.669E+02   0.678E-01 0.145E+01 0.138E+01   -.230E-03 -.365E-02 -.160E-03
   0.225E+01 0.164E+03 -.475E+02   -.235E+01 -.163E+03 0.489E+02   0.112E+00 -.144E+01 -.140E+01   0.166E-04 0.542E-02 0.174E-02
   0.360E+00 0.107E+03 0.703E+01   -.344E+00 -.108E+03 -.739E+01   -.100E-01 0.446E+00 0.344E+00   -.266E-03 0.189E-02 0.705E-04
   0.122E+00 -.991E+02 0.325E+01   -.108E+00 0.995E+02 -.285E+01   -.761E-02 -.426E+00 -.404E+00   -.237E-03 -.225E-02 0.295E-03
   0.675E+00 0.105E+03 0.158E+01   -.640E+00 -.105E+03 -.112E+01   -.236E-01 0.426E+00 -.482E+00   0.134E-03 0.133E-02 0.576E-03
   0.538E+00 -.101E+03 0.520E+01   -.512E+00 0.102E+03 -.568E+01   -.187E-01 -.359E+00 0.490E+00   -.434E-04 -.201E-02 -.667E-03
   -.100E+00 -.588E+02 0.396E+01   0.850E-01 0.586E+02 -.383E+01   0.695E-02 0.239E+00 -.144E+00   -.931E-04 0.567E-03 -.275E-03
   -.928E-01 0.716E+02 0.127E+01   0.721E-01 -.714E+02 -.145E+01   0.743E-02 -.299E+00 0.193E+00   -.110E-03 -.613E-03 0.372E-03
   0.367E-01 -.570E+02 0.321E+01   -.503E-01 0.569E+02 -.328E+01   0.451E-02 0.146E+00 0.532E-01   -.781E-04 0.541E-03 0.390E-03
   0.465E-01 0.718E+02 0.122E+01   -.552E-01 -.717E+02 -.111E+01   0.768E-03 -.211E+00 -.111E+00   -.132E-03 -.312E-03 -.214E-03
   -.109E-01 0.274E+02 -.749E+00   0.112E-01 -.274E+02 0.730E+00   -.226E-02 -.533E-01 0.608E-01   -.474E-04 -.471E-03 0.832E-04
   -.731E-02 -.143E+02 0.225E+00   0.106E-01 0.143E+02 -.206E+00   -.414E-02 0.655E-01 -.590E-01   -.475E-04 0.640E-03 0.822E-04
   0.854E-02 0.275E+02 -.135E+01   -.651E-02 -.274E+02 0.138E+01   -.325E-02 -.622E-01 -.593E-01   -.320E-04 -.462E-03 0.865E-04
   0.322E-01 -.145E+02 0.115E+01   -.281E-01 0.145E+02 -.119E+01   -.444E-02 0.588E-01 0.675E-01   -.333E-04 0.442E-03 0.142E-03
   0.105E+01 -.132E+03 -.581E+02   -.103E+01 0.130E+03 0.595E+02   0.314E-03 0.140E+01 -.137E+01   -.374E-03 -.384E-02 -.559E-03
   0.271E+01 0.148E+03 0.530E+02   -.269E+01 -.147E+03 -.544E+02   -.142E-02 -.142E+01 0.141E+01   -.387E-03 0.363E-02 -.151E-02
   0.188E+01 -.140E+03 0.406E+02   -.192E+01 0.138E+03 -.420E+02   0.446E-01 0.142E+01 0.135E+01   -.594E-04 -.523E-02 -.129E-02
   0.241E+01 0.151E+03 -.473E+02   -.248E+01 -.149E+03 0.486E+02   0.776E-01 -.149E+01 -.138E+01   0.307E-03 0.221E-02 0.541E-04
   0.162E+00 0.103E+03 0.850E+00   -.153E+00 -.103E+03 -.126E+01   -.528E-02 0.417E+00 0.407E+00   -.195E-03 0.169E-02 -.239E-03
   -.955E-01 -.880E+02 -.209E+01   0.123E+00 0.884E+02 0.250E+01   -.181E-01 -.382E+00 -.408E+00   -.215E-03 -.121E-02 0.866E-03
   0.283E+00 0.104E+03 -.614E+01   -.261E+00 -.104E+03 0.660E+01   -.121E-01 0.426E+00 -.462E+00   -.179E-03 0.180E-02 0.572E-03
   0.465E+00 -.893E+02 0.642E+01   -.436E+00 0.897E+02 -.689E+01   -.238E-01 -.362E+00 0.459E+00   0.266E-04 -.130E-02 0.351E-03
   -.123E+00 -.556E+02 -.120E+01   0.110E+00 0.554E+02 0.133E+01   0.200E-02 0.207E+00 -.119E+00   -.847E-04 0.122E-02 -.657E-04
   -.598E-01 0.688E+02 -.937E-01   0.488E-01 -.686E+02 -.362E-01   0.230E-02 -.210E+00 0.138E+00   -.807E-04 -.939E-03 0.412E-03
   -.219E-01 -.565E+02 -.311E+01   0.819E-02 0.564E+02 0.303E+01   0.495E-02 0.146E+00 0.730E-01   -.840E-04 0.105E-02 0.175E-03
   -.263E-01 0.690E+02 0.164E+01   0.378E-02 -.688E+02 -.154E+01   0.469E-02 -.178E+00 -.982E-01   -.298E-04 -.770E-03 -.154E-03
   -.351E-02 0.277E+02 -.103E+01   0.648E-02 -.277E+02 0.101E+01   -.392E-02 -.662E-01 0.725E-01   -.900E-04 -.507E-03 -.491E-04
   -.168E-01 -.160E+02 -.183E+01   0.170E-01 0.159E+02 0.186E+01   -.136E-02 0.534E-01 -.689E-01   -.582E-04 0.603E-03 -.872E-04
   0.261E-01 0.278E+02 -.115E+00   -.244E-01 -.277E+02 0.141E+00   -.359E-02 -.528E-01 -.685E-01   -.302E-04 -.352E-03 -.196E-03
   0.760E-02 -.154E+02 -.209E+01   -.720E-02 0.153E+02 0.207E+01   -.180E-02 0.669E-01 0.674E-01   -.216E-04 0.650E-03 0.561E-04
   0.280E+01 -.159E+03 -.617E+02   -.277E+01 0.157E+03 0.630E+02   -.961E-02 0.143E+01 -.132E+01   -.175E-03 -.437E-02 -.160E-03
   0.245E+01 0.162E+03 0.441E+02   -.245E+01 -.161E+03 -.455E+02   0.146E-01 -.138E+01 0.135E+01   -.947E-04 0.267E-02 0.104E-02
   0.261E+01 -.161E+03 0.512E+02   -.266E+01 0.160E+03 -.525E+02   0.508E-01 0.144E+01 0.136E+01   0.126E-03 -.461E-02 -.120E-02
   0.252E+01 0.158E+03 -.619E+02   -.253E+01 -.156E+03 0.633E+02   0.229E-01 -.143E+01 -.132E+01   -.159E-03 0.496E-02 0.127E-02
   0.215E+00 0.110E+03 0.291E+00   -.188E+00 -.110E+03 -.702E+00   -.213E-01 0.411E+00 0.414E+00   -.284E-03 0.156E-02 -.918E-03
   0.238E-01 -.974E+02 -.912E+01   -.152E-01 0.978E+02 0.956E+01   -.588E-02 -.446E+00 -.436E+00   -.127E-03 -.182E-02 0.154E-04
   0.446E+00 0.110E+03 -.261E+01   -.417E+00 -.111E+03 0.306E+01   -.246E-01 0.425E+00 -.435E+00   -.123E-03 0.177E-02 -.525E-03
   0.185E+00 -.944E+02 -.457E+01   -.170E+00 0.947E+02 0.412E+01   -.981E-02 -.359E+00 0.461E+00   -.801E-04 -.164E-02 -.510E-03
   -.874E-01 -.610E+02 -.177E+01   0.734E-01 0.608E+02 0.188E+01   0.559E-02 0.196E+00 -.108E+00   -.108E-03 0.877E-03 -.514E-03
   -.804E-01 0.711E+02 -.253E+01   0.656E-01 -.710E+02 0.240E+01   0.388E-02 -.214E+00 0.129E+00   -.148E-03 -.114E-02 0.195E-03
   0.115E-01 -.613E+02 -.433E+00   -.278E-01 0.612E+02 0.352E+00   0.269E-02 0.140E+00 0.500E-01   0.881E-05 0.564E-03 -.217E-03
   -.256E-01 0.702E+02 -.208E+01   0.115E-01 -.701E+02 0.219E+01   0.383E-02 -.194E+00 -.927E-01   -.557E-04 -.976E-03 -.767E-04
   -.288E-02 0.276E+02 0.164E+01   0.276E-02 -.275E+02 -.168E+01   -.253E-02 -.474E-01 0.704E-01   0.720E-04 -.365E-03 0.773E-04
   0.110E-01 -.161E+02 0.172E+01   -.102E-01 0.161E+02 -.167E+01   -.272E-02 0.572E-01 -.728E-01   0.778E-04 0.239E-03 -.968E-04
   -.464E-01 0.275E+02 0.161E+01   0.442E-01 -.275E+02 -.160E+01   -.100E-02 -.626E-01 -.635E-01   0.412E-04 -.465E-03 0.454E-05
   -.387E-01 -.165E+02 0.811E+00   0.370E-01 0.164E+02 -.828E+00   -.879E-03 0.648E-01 0.591E-01   0.594E-04 0.400E-03 -.114E-03
   0.334E+01 -.148E+03 -.384E+02   -.336E+01 0.147E+03 0.397E+02   0.222E-01 0.149E+01 -.125E+01   0.358E-03 -.179E-02 0.287E-03
   0.246E+01 0.162E+03 0.605E+02   -.249E+01 -.161E+03 -.618E+02   0.156E-01 -.149E+01 0.128E+01   0.639E-03 0.244E-02 0.732E-03
   0.319E+01 -.138E+03 0.670E+02   -.310E+01 0.137E+03 -.683E+02   -.930E-01 0.134E+01 0.128E+01   0.631E-03 -.766E-04 0.236E-02
   0.280E+01 0.165E+03 -.485E+02   -.274E+01 -.164E+03 0.499E+02   -.700E-01 -.140E+01 -.129E+01   0.336E-03 0.339E-02 0.574E-03
   0.301E+00 0.106E+03 0.673E+01   -.266E+00 -.106E+03 -.719E+01   -.412E-01 0.439E+00 0.446E+00   0.256E-03 0.136E-02 0.259E-03
   0.424E+00 -.982E+02 0.342E+01   -.386E+00 0.986E+02 -.293E+01   -.472E-01 -.436E+00 -.473E+00   0.161E-03 -.174E-02 0.224E-03
   -.130E+00 0.105E+03 0.121E+01   0.146E+00 -.105E+03 -.800E+00   -.226E-01 0.420E+00 -.439E+00   -.545E-04 0.111E-02 0.507E-03
   -.153E+00 -.101E+03 0.550E+01   0.153E+00 0.102E+03 -.595E+01   -.174E-03 -.354E+00 0.472E+00   0.144E-03 -.200E-02 -.668E-03
   0.461E-01 -.586E+02 0.365E+01   -.491E-01 0.585E+02 -.359E+01   -.168E-02 0.171E+00 -.695E-01   0.123E-03 0.399E-03 0.593E-04
   -.359E-01 0.712E+02 0.170E+01   0.280E-01 -.711E+02 -.178E+01   0.150E-02 -.183E+00 0.897E-01   0.146E-03 -.441E-03 0.233E-03
   -.765E-01 -.569E+02 0.312E+01   0.754E-01 0.567E+02 -.322E+01   -.171E-02 0.146E+00 0.730E-01   0.660E-04 0.610E-03 0.446E-03
   -.105E+00 0.718E+02 0.124E+01   0.105E+00 -.716E+02 -.112E+01   -.513E-02 -.198E+00 -.118E+00   0.115E-03 -.509E-03 -.476E-03
   0.110E-01 0.274E+02 -.765E+00   -.965E-02 -.274E+02 0.735E+00   -.440E-02 -.628E-01 0.647E-01   0.567E-04 -.394E-03 0.857E-04
   0.892E-02 -.143E+02 0.237E+00   -.970E-02 0.142E+02 -.199E+00   -.177E-02 0.557E-01 -.683E-01   0.529E-04 0.596E-03 0.637E-04
   -.511E-02 0.275E+02 -.135E+01   0.858E-02 -.274E+02 0.138E+01   -.503E-02 -.591E-01 -.612E-01   0.411E-04 -.493E-03 0.958E-04
   -.286E-01 -.145E+02 0.117E+01   0.289E-01 0.145E+02 -.119E+01   -.238E-02 0.643E-01 0.583E-01   0.296E-04 0.506E-03 0.119E-03
   0.486E+01 -.134E+03 -.599E+02   -.485E+01 0.133E+03 0.611E+02   -.168E-01 0.145E+01 -.125E+01   0.135E-03 -.410E-02 0.208E-03
   0.295E+01 0.150E+03 0.537E+02   -.293E+01 -.148E+03 -.550E+02   -.132E-01 -.140E+01 0.131E+01   0.810E-04 0.225E-02 -.437E-03
   0.355E+01 -.136E+03 0.399E+02   -.355E+01 0.134E+03 -.413E+02   -.380E-02 0.140E+01 0.133E+01   0.158E-03 -.467E-02 -.856E-03
   0.251E+01 0.150E+03 -.476E+02   -.252E+01 -.149E+03 0.489E+02   0.392E-03 -.132E+01 -.122E+01   0.462E-03 0.694E-03 -.147E-02
   0.370E+00 0.103E+03 0.795E+00   -.338E+00 -.103E+03 -.124E+01   -.357E-01 0.423E+00 0.428E+00   0.168E-03 0.153E-02 -.396E-03
   0.543E+00 -.875E+02 -.191E+01   -.535E+00 0.879E+02 0.240E+01   -.210E-01 -.400E+00 -.482E+00   0.170E-03 -.136E-02 0.700E-03
   0.240E+00 0.104E+03 -.630E+01   -.213E+00 -.104E+03 0.673E+01   -.242E-01 0.397E+00 -.434E+00   0.256E-03 0.175E-02 0.481E-03
   0.392E-01 -.888E+02 0.688E+01   -.212E-01 0.892E+02 -.731E+01   -.275E-01 -.362E+00 0.448E+00   0.341E-04 -.115E-02 0.425E-03
   0.896E-01 -.554E+02 -.145E+01   -.848E-01 0.552E+02 0.152E+01   -.411E-02 0.128E+00 -.566E-01   0.855E-04 0.108E-02 -.411E-04
   -.101E-02 0.688E+02 -.750E-01   0.299E-02 -.686E+02 -.237E-01   -.696E-02 -.203E+00 0.110E+00   0.125E-03 -.845E-03 0.213E-03
   -.617E-01 -.563E+02 -.311E+01   0.510E-01 0.562E+02 0.301E+01   0.323E-02 0.132E+00 0.753E-01   0.912E-04 0.114E-02 0.264E-03
   -.109E+00 0.690E+02 0.174E+01   0.102E+00 -.689E+02 -.161E+01   0.389E-02 -.182E+00 -.115E+00   0.139E-04 -.853E-03 -.209E-03
   0.665E-02 0.277E+02 -.104E+01   -.506E-02 -.277E+02 0.101E+01   -.402E-02 -.631E-01 0.765E-01   0.932E-04 -.469E-03 -.691E-04
   0.187E-01 -.160E+02 -.182E+01   -.159E-01 0.159E+02 0.185E+01   -.453E-02 0.608E-01 -.693E-01   0.574E-04 0.582E-03 -.644E-04
   -.253E-01 0.278E+02 -.123E+00   0.261E-01 -.277E+02 0.141E+00   -.377E-02 -.534E-01 -.661E-01   0.271E-04 -.515E-03 -.142E-03
   -.589E-02 -.154E+02 -.210E+01   0.923E-02 0.153E+02 0.207E+01   -.458E-02 0.610E-01 0.702E-01   0.239E-04 0.708E-03 0.436E-04
   0.301E+01 -.159E+03 -.619E+02   -.301E+01 0.158E+03 0.632E+02   -.612E-02 0.143E+01 -.127E+01   -.431E-04 -.406E-02 -.186E-03
   0.263E+01 0.162E+03 0.450E+02   -.265E+01 -.161E+03 -.463E+02   0.151E-01 -.140E+01 0.130E+01   -.103E-03 0.428E-02 -.409E-03
   0.251E+01 -.161E+03 0.517E+02   -.252E+01 0.160E+03 -.530E+02   0.134E-01 0.135E+01 0.124E+01   0.109E-03 -.378E-02 -.273E-03
   0.267E+01 0.157E+03 -.622E+02   -.268E+01 -.156E+03 0.635E+02   0.449E-02 -.141E+01 -.130E+01   0.401E-03 0.317E-02 -.357E-03
   0.306E+00 0.110E+03 0.165E+00   -.291E+00 -.110E+03 -.612E+00   -.252E-01 0.409E+00 0.447E+00   0.297E-03 0.176E-02 -.891E-03
   0.496E+00 -.974E+02 -.893E+01   -.466E+00 0.978E+02 0.941E+01   -.436E-01 -.438E+00 -.469E+00   0.966E-04 -.182E-02 0.514E-04
   0.603E-01 0.110E+03 -.285E+01   -.440E-01 -.111E+03 0.327E+01   -.197E-01 0.431E+00 -.431E+00   0.142E-03 0.186E-02 -.447E-03
   0.284E+00 -.939E+02 -.460E+01   -.254E+00 0.942E+02 0.418E+01   -.335E-01 -.335E+00 0.427E+00   0.103E-03 -.173E-02 -.573E-03
   0.219E-01 -.609E+02 -.180E+01   -.274E-01 0.608E+02 0.189E+01   -.433E-03 0.175E+00 -.769E-01   0.679E-04 0.796E-03 -.426E-03
   0.153E-01 0.710E+02 -.237E+01   -.140E-01 -.708E+02 0.227E+01   -.325E-02 -.167E+00 0.888E-01   0.129E-03 -.968E-03 0.158E-03
   -.703E-01 -.612E+02 -.430E+00   0.711E-01 0.611E+02 0.342E+00   0.691E-03 0.122E+00 0.445E-01   0.576E-04 0.727E-03 -.847E-04
   -.611E-01 0.701E+02 -.211E+01   0.530E-01 -.700E+02 0.222E+01   0.191E-02 -.172E+00 -.860E-01   0.113E-03 -.108E-02 -.106E-03
   -.115E+03 -.708E+02 0.116E+02   0.118E+03 0.707E+02 -.118E+02   -.207E+01 0.680E-01 0.205E+00   0.549E-03 0.759E-03 -.114E-01
   -.282E+02 0.524E+03 0.695E+02   0.533E+02 -.543E+03 -.762E+02   -.250E+02 0.196E+02 0.677E+01   -.852E-02 0.666E-02 0.415E-02
   -.261E+02 0.540E+03 -.475E+02   0.503E+02 -.560E+03 0.539E+02   -.241E+02 0.200E+02 -.641E+01   0.230E-02 0.109E-01 0.341E-02
   -.290E+02 0.496E+03 0.415E+02   0.530E+02 -.516E+03 -.478E+02   -.240E+02 0.200E+02 0.623E+01   -.366E-03 0.935E-02 -.604E-02
   -.250E+02 0.507E+03 -.314E+02   0.489E+02 -.527E+03 0.379E+02   -.239E+02 0.200E+02 -.653E+01   0.615E-02 0.735E-02 0.776E-02
   -.276E+02 0.535E+03 0.346E+02   0.519E+02 -.555E+03 -.405E+02   -.243E+02 0.200E+02 0.591E+01   -.138E-02 0.516E-02 0.343E-02
   -.268E+02 0.510E+03 -.693E+02   0.505E+02 -.530E+03 0.756E+02   -.237E+02 0.202E+02 -.624E+01   0.187E-02 0.728E-02 0.930E-03
   -.243E+02 0.520E+03 0.709E+02   0.480E+02 -.540E+03 -.768E+02   -.237E+02 0.200E+02 0.584E+01   0.442E-02 0.575E-02 -.724E-02
   -.265E+02 0.540E+03 -.475E+02   0.504E+02 -.560E+03 0.535E+02   -.239E+02 0.204E+02 -.602E+01   0.938E-02 0.113E-01 0.432E-02
   -.229E+02 0.499E+03 0.416E+02   0.464E+02 -.519E+03 -.476E+02   -.236E+02 0.202E+02 0.592E+01   -.918E-03 0.375E-02 -.213E-02
   -.287E+02 0.503E+03 -.279E+02   0.530E+02 -.523E+03 0.333E+02   -.243E+02 0.203E+02 -.538E+01   0.968E-02 0.738E-02 0.120E-02
   -.248E+02 0.535E+03 0.366E+02   0.484E+02 -.555E+03 -.427E+02   -.236E+02 0.203E+02 0.612E+01   -.365E-02 0.503E-02 -.214E-02
   -.252E+02 0.505E+03 -.697E+02   0.489E+02 -.526E+03 0.756E+02   -.237E+02 0.201E+02 -.593E+01   0.357E-02 0.845E-02 0.145E-02
   -.295E+02 -.521E+03 -.161E+02   0.540E+02 0.541E+03 0.226E+02   -.244E+02 -.201E+02 -.656E+01   -.594E-02 -.467E-02 -.124E-02
   -.272E+02 -.481E+03 0.732E+02   0.512E+02 0.501E+03 -.798E+02   -.240E+02 -.200E+02 0.651E+01   -.419E-02 -.486E-02 -.294E-02
   -.365E+02 -.461E+03 -.477E+02   0.608E+02 0.481E+03 0.540E+02   -.243E+02 -.202E+02 -.631E+01   -.601E-02 -.684E-02 -.272E-02
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   -.250E+02 -.464E+03 0.745E+02   0.488E+02 0.485E+03 -.804E+02   -.238E+02 -.208E+02 0.590E+01   0.111E-01 -.316E-02 -.950E-03
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   -.231E+02 -.488E+03 0.922E+01   0.468E+02 0.509E+03 -.154E+02   -.237E+02 -.204E+02 0.609E+01   0.210E-02 -.118E-01 -.437E-02
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   0.426E+02 0.962E+02 0.310E+02   -.479E+02 -.971E+02 -.357E+02   0.536E+01 0.903E+00 0.471E+01   -.282E-02 0.518E-03 -.248E-02
   0.417E+02 0.885E+02 -.340E+02   -.470E+02 -.893E+02 0.386E+02   0.531E+01 0.855E+00 -.472E+01   -.152E-02 0.535E-03 0.102E-02
   0.423E+02 0.902E+02 0.358E+02   -.476E+02 -.910E+02 -.406E+02   0.532E+01 0.863E+00 0.480E+01   -.411E-03 0.983E-04 0.263E-03
   0.423E+02 0.954E+02 -.329E+02   -.477E+02 -.962E+02 0.376E+02   0.535E+01 0.855E+00 -.469E+01   0.148E-02 0.773E-03 -.122E-02
   0.411E+02 0.889E+02 0.289E+02   -.464E+02 -.897E+02 -.336E+02   0.527E+01 0.819E+00 0.474E+01   -.826E-03 0.447E-03 -.822E-03
   0.419E+02 0.907E+02 -.276E+02   -.471E+02 -.915E+02 0.322E+02   0.529E+01 0.799E+00 -.467E+01   -.322E-03 0.833E-05 0.581E-03
   0.421E+02 0.946E+02 0.307E+02   -.474E+02 -.954E+02 -.355E+02   0.534E+01 0.780E+00 0.471E+01   -.395E-03 0.632E-03 -.571E-03
   0.416E+02 0.885E+02 -.334E+02   -.468E+02 -.892E+02 0.381E+02   0.525E+01 0.791E+00 -.467E+01   0.613E-03 0.430E-03 -.795E-03
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   0.416E+02 0.940E+02 -.330E+02   -.468E+02 -.948E+02 0.377E+02   0.524E+01 0.776E+00 -.471E+01   0.304E-03 0.603E-03 -.731E-03
   0.419E+02 0.886E+02 0.285E+02   -.472E+02 -.893E+02 -.332E+02   0.528E+01 0.808E+00 0.469E+01   0.148E-03 0.623E-03 -.570E-04
   0.427E+02 -.946E+02 0.369E+02   -.481E+02 0.955E+02 -.416E+02   0.539E+01 -.920E+00 0.477E+01   -.116E-02 -.156E-03 -.679E-03
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   0.411E+02 -.897E+02 -.379E+02   -.464E+02 0.905E+02 0.426E+02   0.532E+01 -.829E+00 -.472E+01   -.105E-02 -.875E-03 0.871E-03
   0.415E+02 -.901E+02 0.249E+02   -.468E+02 0.909E+02 -.296E+02   0.531E+01 -.830E+00 0.471E+01   0.120E-03 -.848E-03 0.712E-04
   0.420E+02 -.938E+02 -.291E+02   -.473E+02 0.946E+02 0.338E+02   0.530E+01 -.844E+00 -.480E+01   -.698E-03 -.197E-03 0.606E-03
   0.418E+02 -.923E+02 0.355E+02   -.471E+02 0.931E+02 -.401E+02   0.528E+01 -.783E+00 0.467E+01   0.684E-03 -.980E-04 0.788E-03
   0.426E+02 -.803E+02 -.285E+02   -.479E+02 0.809E+02 0.332E+02   0.528E+01 -.681E+00 -.469E+01   0.207E-02 -.249E-03 -.152E-02
   0.419E+02 -.829E+02 0.327E+02   -.471E+02 0.836E+02 -.373E+02   0.521E+01 -.756E+00 0.469E+01   -.474E-03 -.235E-03 -.175E-03
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   0.417E+02 -.903E+02 0.256E+02   -.470E+02 0.911E+02 -.302E+02   0.525E+01 -.778E+00 0.469E+01   0.455E-03 -.757E-03 0.574E-03
   0.416E+02 -.935E+02 -.277E+02   -.469E+02 0.942E+02 0.324E+02   0.531E+01 -.785E+00 -.467E+01   -.172E-03 -.251E-03 0.493E-03
   0.113E+01 -.418E+02 0.102E+02   -.952E+00 0.465E+02 -.133E+02   -.104E+00 -.466E+01 0.307E+01   0.873E-04 -.395E-03 -.175E-03
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   -.418E+02 -.133E+02 -.639E+02   0.456E+02 0.138E+02 0.677E+02   -.376E+01 -.523E+00 -.380E+01   -.454E-03 0.444E-03 -.912E-03
   -.385E+02 -.205E+02 -.605E+02   0.422E+02 0.192E+02 0.642E+02   -.366E+01 0.135E+01 -.369E+01   -.479E-03 -.916E-04 -.962E-03
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   -.552E+01 -.381E+02 -.152E+02   0.661E+01 0.425E+02 0.185E+02   -.999E+00 -.441E+01 -.324E+01   0.273E-03 -.410E-03 -.748E-03
   -.276E+02 -.117E+02 0.709E+02   0.303E+02 0.124E+02 -.756E+02   -.269E+01 -.757E+00 0.461E+01   0.535E-03 -.211E-03 -.349E-04
   0.636E+02 -.112E+02 0.314E+02   -.688E+02 0.114E+02 -.325E+02   0.527E+01 -.165E+00 0.117E+01   -.215E-03 -.457E-03 -.511E-03
   0.655E+02 -.275E+02 0.333E+02   -.707E+02 0.281E+02 -.344E+02   0.525E+01 -.608E+00 0.116E+01   -.199E-03 0.798E-03 -.401E-03
   -.243E+02 -.204E+02 0.731E+02   0.269E+02 0.196E+02 -.778E+02   -.258E+01 0.820E+00 0.466E+01   0.566E-03 0.457E-03 0.320E-05
   0.316E+01 0.499E+01 -.929E+01   -.268E+01 -.969E+01 0.122E+02   -.394E+00 0.470E+01 -.294E+01   0.311E-03 0.704E-03 -.607E-03
   -.386E+02 -.263E+02 0.275E+01   0.403E+02 0.288E+02 -.281E+01   -.182E+01 -.241E+01 0.676E-01   0.241E-03 0.159E-03 -.178E-02
   -.349E+02 -.106E+02 0.518E+01   0.363E+02 0.803E+01 -.542E+01   -.153E+01 0.259E+01 0.244E+00   0.186E-03 0.279E-03 -.173E-02
   -.217E+02 -.965E+02 -.218E+02   0.237E+02 0.966E+02 0.128E+02   -.211E+01 -.132E+00 0.897E+01   -.546E-02 0.460E-03 -.941E-03
   -.302E+02 -.841E+02 0.290E+02   0.353E+02 0.835E+02 -.214E+02   -.513E+01 0.578E+00 -.765E+01   0.210E-02 -.454E-03 0.992E-03
   0.122E+02 -.110E+03 -.130E+03   -.126E+02 0.112E+03 0.132E+03   0.378E+00 -.261E+01 -.217E+01   0.168E-03 0.294E-02 -.720E-03
   0.310E+02 -.449E+02 -.118E+03   -.318E+02 0.422E+02 0.120E+03   0.755E+00 0.269E+01 -.199E+01   -.428E-04 -.212E-02 -.168E-02
   0.311E+02 -.102E+03 0.112E+03   -.320E+02 0.105E+03 -.114E+03   0.863E+00 -.277E+01 0.187E+01   0.287E-02 -.350E-02 0.699E-03
   0.486E+02 -.373E+02 0.124E+03   -.499E+02 0.348E+02 -.126E+03   0.123E+01 0.251E+01 0.204E+01   0.359E-02 0.424E-02 0.174E-02
 -----------------------------------------------------------------------------------------------
   0.450E+03 0.111E+01 -.153E+01   -.277E-12 0.244E-11 0.284E-13   -.450E+03 -.970E+00 0.160E+01   0.234E-01 0.162E-01 -.142E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001582     -0.010531      0.046261
      0.00000     12.39458      3.05075        -0.000815      0.019623     -0.045670
      1.93346     10.46111      5.78509        -0.001421     -0.016975     -0.039923
      1.93346     12.39458      1.68358        -0.001099      0.018892      0.037374
      0.01540     18.26904      4.40908         0.021403     -0.016549      0.006918
      0.01490      4.58077      3.05282         0.008803      0.026258     -0.016922
      1.95279     18.25526      5.79238         0.011723      0.008522      0.014268
      1.95179      4.59300      1.67182         0.010471     -0.006397     -0.002030
     -0.01095      6.56184      4.40183         0.005738      0.099849     -0.007108
     -0.00567     16.28566      3.06549         0.005402     -0.083335      0.000441
      1.92302      6.57228      5.80186         0.011326      0.062924     -0.016378
      1.92751     16.27924      1.66498         0.006883     -0.045799      0.013001
      0.00000     14.32804      4.41792        -0.008807      0.077913     -0.006441
      0.00000      8.52765      3.05075        -0.013909     -0.104784      0.017905
      1.93346     14.32804      5.78509        -0.009593      0.026082     -0.014344
      1.93346      8.52765      1.68358        -0.008458     -0.055368     -0.003431
      0.00000     10.46111      9.88659        -0.002559     -0.019748      0.041695
      0.00000     12.39458      8.51942        -0.001365      0.019671     -0.040561
      1.93346     10.46111     11.25376        -0.001727     -0.018331     -0.034886
      1.93346     12.39458      7.15225        -0.000800      0.016397      0.034758
      0.01417     18.27449      9.86894         0.014103     -0.015943      0.022644
      0.01201      4.58435      8.53211         0.018134      0.011012      0.004981
      1.94897     18.26703     11.25953         0.003477     -0.019812     -0.007812
      1.94612      4.59184      7.14548         0.008767      0.003502     -0.010093
     -0.00713      6.57057      9.87043         0.003349      0.071502     -0.001484
     -0.00610     16.28318      8.53532         0.008328     -0.049990      0.000795
      1.92664      6.57215     11.27021         0.008836      0.065998     -0.008475
      1.92994     16.27549      7.14078         0.004428     -0.037136     -0.018214
      0.00000     14.32804      9.88659        -0.012226      0.052965      0.007558
      0.00000      8.52765      8.51942        -0.009270     -0.058801      0.008066
      1.93346     14.32804     11.25376        -0.009346      0.036479     -0.013476
      1.93346      8.52765      7.15225        -0.018338     -0.042676      0.001942
      0.00000     10.46111     15.35526        -0.001520     -0.021172      0.050851
      0.00000     12.39458     13.98809        -0.001708      0.021925     -0.042552
      1.93346     10.46111      0.31642        -0.002382     -0.008060     -0.043285
      1.93346     12.39458     12.62092        -0.001901      0.014977      0.045343
      0.01175     18.26712     15.33654         0.012944     -0.030595      0.022103
      0.01507      4.57847     14.00133         0.008426      0.045488     -0.019722
      1.94582     18.26103      0.32067         0.001500     -0.009492     -0.005630
      1.94862      4.58837     12.60991         0.009491      0.007297      0.007958
     -0.00729      6.56829     15.33693         0.005135      0.063567      0.001485
     -0.00567     16.28130     14.00071         0.002193     -0.069165      0.005444
      1.92802      6.57402      0.32818         0.003455      0.049893      0.006302
      1.92793     16.28165     12.60142         0.004890     -0.044391      0.002485
      0.00000     14.32804     15.35526        -0.008908      0.045318      0.003839
      0.00000      8.52765     13.98809        -0.011534     -0.063065     -0.001813
      1.93346     14.32804      0.31642        -0.014065      0.033831     -0.031610
      1.93346      8.52765     12.62092        -0.010735     -0.056049      0.012697
      3.86693     10.46111      4.41792        -0.003059     -0.004223      0.029917
      3.86693     12.39458      3.05075        -0.002365      0.015136     -0.030061
      5.80039     10.46111      5.78509        -0.003569     -0.019581     -0.048208
      5.80039     12.39458      1.68358        -0.002951      0.020182      0.041551
      3.88514     18.25820      4.39498        -0.003956     -0.024513      0.025878
      3.88462      4.59315      3.06811        -0.011176      0.016372     -0.010476
      5.81588     18.26863      5.79545        -0.008137     -0.030002     -0.026071
      5.81452      4.58530      1.66702        -0.011635      0.016435      0.039950
      3.86105      6.57671      4.40776        -0.006185      0.052971     -0.017459
      3.86548     16.27406      3.05844        -0.010314     -0.049771      0.014792
      5.79378      6.56801      5.80731        -0.007708      0.059356     -0.025808
      5.79838     16.27967      1.66162        -0.000342     -0.039310      0.024680
      3.86693     14.32804      4.41792        -0.005014      0.037399     -0.004564
      3.86693      8.52765      3.05075        -0.006740     -0.041871      0.008784
      5.80039     14.32804      5.78509        -0.003239      0.030125     -0.027453
      5.80039      8.52765      1.68358        -0.005284     -0.049167      0.006091
      3.86693     10.46111      9.88659        -0.003500     -0.017809      0.033961
      3.86693     12.39458      8.51942        -0.002977      0.015484     -0.031471
      5.80039     10.46111     11.25376        -0.002007     -0.020385     -0.037389
      5.80039     12.39458      7.15225        -0.002514      0.019476      0.043804
      3.88437     18.26204      9.86696        -0.010234     -0.020463      0.029627
      3.88453      4.58513      8.53323        -0.001052      0.031275     -0.005853
      5.81578     18.26879     11.26364        -0.004407     -0.018111     -0.018333
      5.81664      4.57546      7.13619        -0.003076      0.041425      0.040271
      3.86295      6.57224      9.87222        -0.003927      0.064793     -0.017483
      3.86690     16.27561      8.53346        -0.013155     -0.047788      0.004100
      5.79577      6.57305     11.27226         0.002641      0.054787     -0.009585
      5.79809     16.28102      7.13235        -0.010031     -0.053273      0.013230
      3.86693     14.32804      9.88659         0.000273      0.015480      0.014117
      3.86693      8.52765      8.51942        -0.005332     -0.061258      0.011651
      5.80039     14.32804     11.25376        -0.007892      0.023709     -0.019281
      5.80039      8.52765      7.15225        -0.002630     -0.052081      0.011743
      3.86693     10.46111     15.35526        -0.002807     -0.018184      0.044991
      3.86693     12.39458     13.98809        -0.002139      0.019618     -0.036982
      5.80039     10.46111      0.31642        -0.003359     -0.010369     -0.048423
      5.80039     12.39458     12.62092        -0.001698      0.016831      0.047854
      3.88399     18.26340     15.33912        -0.007961     -0.028059      0.017711
      3.88413      4.58757     13.99942        -0.008869      0.030784     -0.020648
      5.81630     18.26976      0.32968         0.003355     -0.030250     -0.041157
      5.81762      4.58458     12.60599        -0.001157      0.009633      0.023709
      3.86414      6.57290     15.33808        -0.010549      0.059910     -0.001217
      3.86372     16.27928     14.00039        -0.013739     -0.064671      0.004664
      5.79530      6.57157      0.33362        -0.003693      0.066568     -0.012752
      5.79611     16.28058     12.60065        -0.004116     -0.038502      0.001600
      3.86693     14.32804     15.35526        -0.006330      0.040385      0.006493
      3.86693      8.52765     13.98809        -0.002326     -0.042733     -0.007227
      5.80039     14.32804      0.31642         0.001075      0.027565     -0.043619
      5.80039      8.52765     12.62092        -0.006595     -0.042964      0.022241
      7.35590     24.94391      8.62239         0.108276      0.005634     -0.006295
      0.10847      3.26140      4.10931         0.017639     -0.043922      0.015677
      2.03444      3.28934      0.59228        -0.004666     -0.028080      0.005814
      0.10071      3.28838      9.61922        -0.012464     -0.030469     -0.024515
      2.02393      3.29979      6.05199         0.013729     -0.045435      0.013756
      0.09670      3.28420     15.08861        -0.007916     -0.047020     -0.012449
      2.02863      3.29787     11.51722         0.018422     -0.054630      0.028711
      3.96169      3.30710      4.16740        -0.026532     -0.052284     -0.045465
      5.88984      3.28998      0.58097         0.023861     -0.033567      0.049873
      3.96049      3.29837      9.63066        -0.019232     -0.057357     -0.027149
      5.89649      3.28787      6.04427         0.012726     -0.049176      0.038044
      3.95913      3.29881     15.09358        -0.025317     -0.057582      0.003210
      5.89545      3.29524     11.51273         0.018575     -0.049109      0.037427
      0.10446     19.57673      3.33733         0.013903      0.031251      0.007356
      2.04272     19.55314      6.87880        -0.004233      0.021701     -0.034868
      0.10359     19.57370      8.78687        -0.005288      0.020837      0.022168
      2.03411     19.55852     12.35178         0.018617      0.029217     -0.047604
      0.09958     19.55764     14.24511        -0.010053      0.049793      0.030082
      2.02322     19.55527      1.40979         0.030694      0.048352     -0.017004
      3.95993     19.54240      3.29468        -0.015473      0.059647      0.051098
      5.89490     19.56193      6.88345         0.002477      0.036473     -0.045885
      3.96652     19.54397      8.76495        -0.016458      0.049529      0.027019
      5.89512     19.56068     12.35475         0.015785      0.039676     -0.049099
      3.96435     19.54852     14.24106        -0.021884      0.063965      0.021791
      5.89794     19.55837      1.42119         0.019839      0.053536     -0.038812
      7.08306      3.14422      4.74864        -0.023964      0.096503      0.009674
      1.27404      3.19341     -0.05533         0.015841      0.064264      0.033058
      7.07595      3.19849     10.27108         0.006367      0.060187     -0.032361
      1.27205      3.20999      5.39509        -0.009399      0.047341      0.039015
      7.06777      3.19461     15.73509         0.021918      0.056462     -0.027914
      1.27327      3.21316     10.86075        -0.008955      0.048143      0.033403
      3.19979      3.22452      4.81840         0.027823      0.047216     -0.048585
      5.12922      3.21109     -0.06869        -0.004473      0.031512     -0.009127
      3.20049      3.21671     10.28498         0.037117      0.050622     -0.055663
      5.13194      3.21099      5.39666         0.029838      0.045378      0.012147
      3.20246      3.21950     15.75152         0.028341      0.044183     -0.066505
      5.13620      3.21170     10.85964         0.001886      0.055282      0.029850
      7.08073     19.67420      2.68920        -0.015080     -0.069100      0.008219
      1.28631     19.64792      7.53073        -0.011615     -0.040078     -0.030501
      7.08068     19.66488      8.13487        -0.000137     -0.059142      0.021842
      1.27557     19.64438     13.00339        -0.011411     -0.047128     -0.017217
      7.07358     19.64397     13.59421         0.005517     -0.043171      0.020862
      1.27200     19.64256      2.06833        -0.020548     -0.049326     -0.029366
      3.19843     19.62266      2.64311         0.023263     -0.038569      0.038688
      5.13449     19.62794      7.53756         0.016407     -0.016308      0.000147
      3.20922     19.62081      8.10626         0.018927     -0.030565      0.055207
      5.13784     19.63818     13.01038        -0.005597     -0.041089     -0.020237
      3.20522     19.62836     13.58579         0.026238     -0.039782      0.047863
      5.13562     19.63871      2.07077         0.009099     -0.048464     -0.015424
      6.51818     27.03672     10.39334         0.074108      0.007775     -0.044835
      5.51022     26.11107     11.52410         0.003703      0.041015     -0.034793
      7.26694     26.23138     11.79773         0.003324     -0.020693      0.016854
      7.07363     23.44553     11.69332         0.003757      0.019703      0.018481
      5.35278     23.84660     11.45455         0.010729     -0.044717     -0.040330
      6.20547     22.86355     10.24766         0.075690     -0.011679     -0.041522
      6.25938     27.16598      7.19157         0.086431     -0.019425     -0.008338
      6.60336     26.45496      5.58945         0.014764     -0.014962     -0.030386
      4.97196     26.33103      6.29729         0.020544      0.035289      0.023423
      4.81859     24.03334      6.22546         0.014813     -0.042421      0.019790
      6.42195     23.73860      5.50340         0.013781      0.016170     -0.027153
      5.98090     22.97966      7.05791         0.086394      0.008078     -0.007503
      0.50011     26.15517      8.59243        -0.046340      0.000247      0.005381
      0.35306     23.64386      8.50288        -0.052084     -0.012473      0.006030
      6.66424     24.93212     10.20834        -0.070891     -0.010478      0.038199
      6.39971     25.05301      7.18723        -0.096912     -0.002963     -0.099821
      6.49147     26.12930     11.01219        -0.045543      0.047352      0.029536
      6.31869     23.71864     10.92872        -0.053112     -0.044716      0.010484
      6.05267     26.30556      6.53847        -0.081881      0.076483      0.082153
      5.89222     23.90032      6.46247        -0.076444     -0.069016      0.077250
 -----------------------------------------------------------------------------------
    total drift:                                0.079050      0.156738      0.057531


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6193760105 eV

  energy  without entropy=     -902.7109357064  energy(sigma->0) =     -902.64989591
 
 d Force = 0.1373060E-01[ 0.110E-01, 0.164E-01]  d Energy = 0.1375643E-01-0.258E-04
 d Force =-0.3179555E+02[-0.318E+02,-0.318E+02]  d Ewald  =-0.3179556E+02 0.979E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.013756  1 .order   -0.013731   -0.016447   -0.011015
  (g-gl).g = 0.334E-01      g.g   = 0.391E-01  gl.gl    = 0.529E-01
 g(Force)  = 0.391E-01   g(Stress)= 0.000E+00 ortho     = 0.748E-02
 gamma     =   0.63188
 trial     =   0.37542
 opt step  =   1.13666  (harmonic =   1.13666) maximal distance =0.01991811
 next E    =  -902.630518   (d E  =  -0.02490)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1440986E-02  (-0.3870045E+00)
 number of electron     595.9999764 magnetization 
 augmentation part       -4.6991073 magnetization 

  free energy =  -0.902620823050E+03  energy without entropy=  -0.902707466870E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1078290E-01  (-0.1212225E-01)
 number of electron     595.9999764 magnetization 
 augmentation part       -4.7023449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8603
  0.8603

  free energy =  -0.902631605951E+03  energy without entropy=  -0.902724968285E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.4302031E-03  (-0.3963459E-03)
 number of electron     595.9999764 magnetization 
 augmentation part       -4.7072888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9241
  0.9241  0.9241

  free energy =  -0.902631175748E+03  energy without entropy=  -0.902715964087E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2374865E-03  (-0.2434565E-03)
 number of electron     595.9999764 magnetization 
 augmentation part       -4.6996135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1247
  1.9813  1.0490  0.3437

  free energy =  -0.902631413234E+03  energy without entropy=  -0.902729373422E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.6402445E-03  (-0.2101696E-03)
 number of electron     595.9999764 magnetization 
 augmentation part       -4.6988179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0804
  2.2109  0.8778  0.8778  0.3553

  free energy =  -0.902630772990E+03  energy without entropy=  -0.902721650244E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.8227915E-05  (-0.5068276E-04)
 number of electron     595.9999764 magnetization 
 augmentation part       -4.7011555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0808
  2.3398  0.9348  0.9348  0.8400  0.3544

  free energy =  -0.902630781218E+03  energy without entropy=  -0.902720848807E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1959896E-05  (-0.2667909E-04)
 number of electron     595.9999764 magnetization 
 augmentation part       -4.7025871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0875
  2.4135  0.9784  0.9784  0.3553  0.8999  0.8999

  free energy =  -0.902630783178E+03  energy without entropy=  -0.902721233191E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.2760877E-05  (-0.2871182E-05)
 number of electron     595.9999764 magnetization 
 augmentation part       -4.7025871 magnetization 

  free energy =  -0.902630780417E+03  energy without entropy=  -0.902720698884E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6354       2 -87.6349       3 -87.6307       4 -87.6317       5 -88.0175
       6 -88.0150       7 -88.0162       8 -88.0070       9 -87.6254      10 -87.6237
      11 -87.6144      12 -87.6189      13 -87.6464      14 -87.6500      15 -87.6409
      16 -87.6447      17 -87.6318      18 -87.6335      19 -87.6309      20 -87.6307
      21 -88.0202      22 -88.0155      23 -88.0155      24 -88.0165      25 -87.6200
      26 -87.6226      27 -87.6204      28 -87.6160      29 -87.6449      30 -87.6414
      31 -87.6416      32 -87.6404      33 -87.6333      34 -87.6317      35 -87.6315
      36 -87.6316      37 -88.0203      38 -88.0281      39 -88.0210      40 -88.0191
      41 -87.6216      42 -87.6174      43 -87.6178      44 -87.6184      45 -87.6419
      46 -87.6443      47 -87.6401      48 -87.6423      49 -87.6293      50 -87.6295
      51 -87.6334      52 -87.6334      53 -88.0195      54 -88.0135      55 -88.0197
      56 -88.0118      57 -87.6111      58 -87.6147      59 -87.6145      60 -87.6160
      61 -87.6412      62 -87.6411      63 -87.6430      64 -87.6440      65 -87.6303
      66 -87.6301      67 -87.6311      68 -87.6337      69 -88.0114      70 -88.0197
      71 -88.0165      72 -88.0147      73 -87.6198      74 -87.6127      75 -87.6181
      76 -87.6208      77 -87.6386      78 -87.6418      79 -87.6393      80 -87.6416
      81 -87.6312      82 -87.6305      83 -87.6327      84 -87.6313      85 -88.0188
      86 -88.0199      87 -88.0211      88 -88.0241      89 -87.6163      90 -87.6173
      91 -87.6187      92 -87.6170      93 -87.6416      94 -87.6409      95 -87.6399
      96 -87.6402      97 -86.2350      98 -74.8434      99 -74.8057     100 -74.8146
     101 -74.8402     102 -74.8249     103 -74.8067     104 -74.8153     105 -74.8064
     106 -74.8046     107 -74.7853     108 -74.8106     109 -74.8110     110 -74.8199
     111 -74.8194     112 -74.8110     113 -74.8011     114 -74.8118     115 -74.8217
     116 -74.8104     117 -74.8105     118 -74.8052     119 -74.8002     120 -74.8018
     121 -74.7864     122 -38.2568     123 -38.1329     124 -38.1550     125 -38.2093
     126 -38.2277     127 -38.1737     128 -38.1442     129 -38.1545     130 -38.1742
     131 -38.1254     132 -38.1920     133 -38.1660     134 -38.2172     135 -38.1924
     136 -38.2039     137 -38.1614     138 -38.1915     139 -38.2109     140 -38.1766
     141 -38.1556     142 -38.1358     143 -38.1548     144 -38.1788     145 -38.1546
     146 -34.9896     147 -34.8327     148 -34.6976     149 -34.6819     150 -34.8184
     151 -34.9954     152 -34.9919     153 -34.7293     154 -34.7740     155 -34.7604
     156 -34.7095     157 -34.9894     158 -33.4562     159 -33.4466     160 -65.9374
     161 -66.0226     162 -52.0884     163 -52.0875     164 -52.1339     165 -52.1294
 
 
 
 E-fermi :   2.2774     XC(G=0):  -6.8132     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5081      2.00000
      2     -19.5051      2.00000
      3     -19.4804      2.00000
      4     -19.4786      2.00000
      5     -19.4781      2.00000
      6     -19.4730      2.00000
      7     -19.0203      2.00000
      8     -19.0180      2.00000
      9     -19.0118      2.00000
     10     -19.0079      2.00000
     11     -19.0051      2.00000
     12     -19.0009      2.00000
     13     -18.9999      2.00000
     14     -18.9998      2.00000
     15     -18.9967      2.00000
     16     -18.9947      2.00000
     17     -18.9922      2.00000
     18     -18.9843      2.00000
     19     -18.5814      2.00000
     20     -18.5726      2.00000
     21     -18.5679      2.00000
     22     -18.5652      2.00000
     23     -18.5323      2.00000
     24     -18.5281      2.00000
     25     -15.3987      2.00000
     26     -15.1531      2.00000
     27     -10.5040      2.00000
     28     -10.4499      2.00000
     29     -10.2157      2.00000
     30      -9.8744      2.00000
     31      -9.7466      2.00000
     32      -9.7456      2.00000
     33      -9.4268      2.00000
     34      -9.4259      2.00000
     35      -9.4231      2.00000
     36      -9.0212      2.00000
     37      -9.0187      2.00000
     38      -8.9177      2.00000
     39      -8.7947      2.00000
     40      -8.6060      2.00000
     41      -8.6029      2.00000
     42      -8.3772      2.00000
     43      -8.3770      2.00000
     44      -8.3391      2.00000
     45      -8.2605      2.00000
     46      -8.2586      2.00000
     47      -8.2401      2.00000
     48      -8.2389      2.00000
     49      -8.1414      2.00000
     50      -8.1085      2.00000
     51      -8.1073      2.00000
     52      -8.1067      2.00000
     53      -8.1058      2.00000
     54      -8.0911      2.00000
     55      -8.0899      2.00000
     56      -8.0267      2.00000
     57      -8.0236      2.00000
     58      -8.0221      2.00000
     59      -8.0185      2.00000
     60      -8.0178      2.00000
     61      -8.0156      2.00000
     62      -8.0053      2.00000
     63      -8.0051      2.00000
     64      -7.8141      2.00000
     65      -7.8118      2.00000
     66      -7.8104      2.00000
     67      -7.8085      2.00000
     68      -7.7909      2.00000
     69      -7.7849      2.00000
     70      -7.6695      2.00000
     71      -7.4258      2.00000
     72      -7.4231      2.00000
     73      -7.3765      2.00000
     74      -7.3761      2.00000
     75      -7.3753      2.00000
     76      -7.3736      2.00000
     77      -7.2130      2.00000
     78      -7.2071      2.00000
     79      -7.2005      2.00000
     80      -7.1959      2.00000
     81      -7.0120      2.00000
     82      -7.0097      2.00000
     83      -6.9628      2.00000
     84      -6.8643      2.00000
     85      -6.8638      2.00000
     86      -6.7559      2.00000
     87      -6.7550      2.00000
     88      -6.7544      2.00000
     89      -6.7524      2.00000
     90      -6.4333      2.00000
     91      -6.1762      2.00000
     92      -6.1749      2.00000
     93      -6.1619      2.00000
     94      -6.1570      2.00000
     95      -6.1051      2.00000
     96      -6.1024      2.00000
     97      -6.0968      2.00000
     98      -6.0353      2.00000
     99      -6.0343      2.00000
    100      -6.0341      2.00000
    101      -6.0332      2.00000
    102      -6.0256      2.00000
    103      -5.6525      2.00000
    104      -5.4634      2.00000
    105      -5.4623      2.00000
    106      -5.4124      2.00000
    107      -5.4049      2.00000
    108      -5.3700      2.00000
    109      -5.3692      2.00000
    110      -5.3691      2.00000
    111      -5.3688      2.00000
    112      -5.1032      2.00000
    113      -5.1031      2.00000
    114      -5.1028      2.00000
    115      -5.1027      2.00000
    116      -5.0677      2.00000
    117      -4.9947      2.00000
    118      -4.9931      2.00000
    119      -4.8490      2.00000
    120      -4.8474      2.00000
    121      -4.8449      2.00000
    122      -4.8430      2.00000
    123      -4.6629      2.00000
    124      -4.6598      2.00000
    125      -4.6591      2.00000
    126      -4.6570      2.00000
    127      -4.6568      2.00000
    128      -4.6334      2.00000
    129      -4.6322      2.00000
    130      -4.6303      2.00000
    131      -4.6300      2.00000
    132      -4.5110      2.00000
    133      -4.3737      2.00000
    134      -4.3729      2.00000
    135      -4.3221      2.00000
    136      -4.3191      2.00000
    137      -4.2338      2.00000
    138      -4.1470      2.00000
    139      -4.1452      2.00000
    140      -4.0673      2.00000
    141      -4.0669      2.00000
    142      -4.0663      2.00000
    143      -4.0031      2.00000
    144      -3.9416      2.00000
    145      -3.8738      2.00000
    146      -3.7133      2.00000
    147      -3.7090      2.00000
    148      -3.5794      2.00000
    149      -3.5782      2.00000
    150      -3.4088      2.00000
    151      -3.4081      2.00000
    152      -3.3927      2.00000
    153      -3.3856      2.00000
    154      -3.3831      2.00000
    155      -3.3815      2.00000
    156      -3.3780      2.00000
    157      -3.3572      2.00000
    158      -3.3433      2.00000
    159      -3.3416      2.00000
    160      -3.3392      2.00000
    161      -3.3362      2.00000
    162      -3.3299      2.00000
    163      -3.1421      2.00000
    164      -3.0908      2.00000
    165      -3.0900      2.00000
    166      -2.9120      2.00000
    167      -2.9102      2.00000
    168      -2.8241      2.00000
    169      -2.8206      2.00000
    170      -2.8174      2.00000
    171      -2.8160      2.00000
    172      -2.6690      2.00000
    173      -2.6585      2.00000
    174      -2.6529      2.00000
    175      -2.6507      2.00000
    176      -2.6185      2.00000
    177      -2.5491      2.00000
    178      -2.5140      2.00000
    179      -2.4920      2.00000
    180      -2.4900      2.00000
    181      -2.4716      2.00000
    182      -2.4362      2.00000
    183      -2.4289      2.00000
    184      -2.4274      2.00000
    185      -2.4225      2.00000
    186      -2.4194      2.00000
    187      -2.4190      2.00000
    188      -2.4085      2.00000
    189      -2.4072      2.00000
    190      -2.4062      2.00000
    191      -2.4037      2.00000
    192      -2.3109      2.00000
    193      -2.3090      2.00000
    194      -2.3079      2.00000
    195      -2.3057      2.00000
    196      -2.2945      2.00000
    197      -2.0955      2.00000
    198      -2.0931      2.00000
    199      -2.0673      2.00000
    200      -2.0672      2.00000
    201      -2.0326      2.00000
    202      -2.0027      2.00000
    203      -1.9601      2.00000
    204      -1.9594      2.00000
    205      -1.9586      2.00000
    206      -1.9577      2.00000
    207      -1.8831      2.00000
    208      -1.8488      2.00000
    209      -1.8472      2.00000
    210      -1.8463      2.00000
    211      -1.8452      2.00000
    212      -1.7434      2.00000
    213      -1.7431      2.00000
    214      -1.6582      2.00000
    215      -1.6547      2.00000
    216      -1.6215      2.00000
    217      -1.5907      2.00000
    218      -1.5137      2.00000
    219      -1.4315      2.00000
    220      -1.4308      2.00000
    221      -1.3694      2.00000
    222      -1.2752      2.00000
    223      -1.2722      2.00000
    224      -1.2656      2.00000
    225      -1.2376      2.00000
    226      -1.2372      2.00000
    227      -1.1990      2.00000
    228      -1.0843      2.00000
    229      -1.0830      2.00000
    230      -1.0811      2.00000
    231      -1.0797      2.00000
    232      -1.0612      2.00000
    233      -1.0605      2.00000
    234      -1.0320      2.00000
    235      -1.0302      2.00000
    236      -1.0297      2.00000
    237      -1.0286      2.00000
    238      -0.9024      2.00000
    239      -0.8990      2.00000
    240      -0.8872      2.00000
    241      -0.8771      2.00000
    242      -0.8752      2.00000
    243      -0.8664      2.00000
    244      -0.7817      2.00000
    245      -0.7809      2.00000
    246      -0.5989      2.00000
    247      -0.5887      2.00000
    248      -0.4814      2.00000
    249      -0.4803      2.00000
    250      -0.4612      2.00000
    251      -0.4601      2.00000
    252      -0.4320      2.00000
    253      -0.4310      2.00000
    254      -0.4297      2.00000
    255      -0.4295      2.00000
    256      -0.4101      2.00000
    257      -0.3372      2.00000
    258      -0.3356      2.00000
    259      -0.2749      2.00000
    260      -0.2739      2.00000
    261      -0.2296      2.00000
    262      -0.2277      2.00000
    263      -0.2268      2.00000
    264      -0.2256      2.00000
    265      -0.0813      2.00000
    266      -0.0789      2.00000
    267      -0.0142      2.00000
    268       0.0252      2.00000
    269       0.0256      2.00000
    270       0.0942      2.00000
    271       0.1203      2.00000
    272       0.1203      2.00000
    273       0.1215      2.00000
    274       0.1222      2.00000
    275       0.1758      2.00000
    276       0.1781      2.00000
    277       0.2840      2.00000
    278       0.2853      2.00000
    279       0.3671      2.00000
    280       0.3672      2.00000
    281       0.4461      2.00000
    282       0.4463      2.00000
    283       0.5155      2.00000
    284       0.5158      2.00000
    285       0.5166      2.00000
    286       0.5186      2.00000
    287       0.5898      2.00000
    288       0.6916      2.00000
    289       0.8086      2.00000
    290       0.8115      2.00000
    291       0.8192      2.00000
    292       0.8218      2.00000
    293       0.9051      2.00000
    294       1.0340      2.00000
    295       1.3283      2.00000
    296       1.4508      2.00000
    297       1.7282      2.00072
    298       2.1081      2.00213
    299       2.3369      0.52043
    300       2.4647     -0.03437
    301       2.4677     -0.03870
    302       2.5473     -0.06689
    303       2.5484     -0.06656
    304       2.5489     -0.06641
    305       2.5494     -0.06625
    306       2.6285     -0.03241
    307       2.8083     -0.00113
    308       2.9167     -0.00006
    309       2.9180     -0.00006
    310       3.0299     -0.00000
    311       3.1131     -0.00000
    312       3.1146     -0.00000
    313       3.2070     -0.00000
    314       3.2120     -0.00000
    315       3.2324     -0.00000
    316       3.2334     -0.00000
    317       3.2954     -0.00000
    318       3.2978     -0.00000
    319       3.2981     -0.00000
    320       3.3004     -0.00000
    321       3.3015     -0.00000
    322       3.3654     -0.00000
    323       3.3676     -0.00000
    324       3.3925     -0.00000
    325       3.3930     -0.00000
    326       3.4207     -0.00000
    327       3.4214     -0.00000
    328       3.4857     -0.00000
    329       3.4861     -0.00000
    330       3.4880     -0.00000
    331       3.4885     -0.00000
    332       3.4922     -0.00000
    333       3.5041     -0.00000
    334       3.5704     -0.00000
    335       3.5720     -0.00000
    336       3.5726     -0.00000
    337       3.5732     -0.00000
    338       3.6529     -0.00000
    339       3.6543     -0.00000
    340       3.6655     -0.00000
    341       3.6671     -0.00000
    342       3.9062     -0.00000
    343       3.9070     -0.00000
    344       4.0341     -0.00000
    345       4.0489     -0.00000
    346       4.0514     -0.00000
    347       4.0517     -0.00000
    348       4.0531     -0.00000
    349       4.1326     -0.00000
    350       4.1358     -0.00000
    351       4.1451     -0.00000
    352       4.1476     -0.00000
    353       4.1662     -0.00000
    354       4.1851     -0.00000
    355       4.3765     -0.00000
    356       4.3780     -0.00000
    357       4.3790     -0.00000
    358       4.3798     -0.00000
    359       4.3893     -0.00000
    360       4.4165     -0.00000
    361       4.4264     -0.00000
    362       4.4299     -0.00000
    363       4.4704     -0.00000
    364       4.4721     -0.00000
    365       4.5666     -0.00000
    366       4.6238     -0.00000
    367       4.7434     -0.00000
    368       4.7445     -0.00000
    369       4.7468     -0.00000
    370       4.7505     -0.00000
    371       4.7847     -0.00000
    372       4.8446     -0.00000
    373       4.8453     -0.00000
    374       4.9051     -0.00000
    375       4.9504     -0.00000
    376       4.9524     -0.00000
    377       4.9553     -0.00000
    378       4.9564     -0.00000
    379       4.9842     -0.00000
    380       4.9848     -0.00000
    381       5.0727     -0.00000
    382       5.0736     -0.00000
    383       5.0924     -0.00000
    384       5.0932     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3646      2.00000
      2     -19.3624      2.00000
      3     -19.3559      2.00000
      4     -19.3546      2.00000
      5     -19.3440      2.00000
      6     -19.3424      2.00000
      7     -19.3391      2.00000
      8     -19.3368      2.00000
      9     -19.3340      2.00000
     10     -19.3293      2.00000
     11     -19.3271      2.00000
     12     -19.3220      2.00000
     13     -18.7251      2.00000
     14     -18.7063      2.00000
     15     -18.6957      2.00000
     16     -18.6953      2.00000
     17     -18.6812      2.00000
     18     -18.6793      2.00000
     19     -18.6784      2.00000
     20     -18.6779      2.00000
     21     -18.6694      2.00000
     22     -18.6692      2.00000
     23     -18.6537      2.00000
     24     -18.6526      2.00000
     25     -15.3987      2.00000
     26     -15.1531      2.00000
     27     -10.5039      2.00000
     28     -10.4498      2.00000
     29      -9.6886      2.00000
     30      -9.6872      2.00000
     31      -9.3599      2.00000
     32      -9.3581      2.00000
     33      -9.2485      2.00000
     34      -9.2477      2.00000
     35      -9.2474      2.00000
     36      -9.2462      2.00000
     37      -8.9583      2.00000
     38      -8.9576      2.00000
     39      -8.9571      2.00000
     40      -8.9549      2.00000
     41      -8.9404      2.00000
     42      -8.9378      2.00000
     43      -8.7949      2.00000
     44      -8.6242      2.00000
     45      -8.6215      2.00000
     46      -8.6183      2.00000
     47      -8.6153      2.00000
     48      -8.4715      2.00000
     49      -8.4663      2.00000
     50      -8.2732      2.00000
     51      -8.2714      2.00000
     52      -8.2667      2.00000
     53      -8.2631      2.00000
     54      -8.1413      2.00000
     55      -7.9959      2.00000
     56      -7.9954      2.00000
     57      -7.9946      2.00000
     58      -7.9937      2.00000
     59      -7.9405      2.00000
     60      -7.9394      2.00000
     61      -7.9377      2.00000
     62      -7.9357      2.00000
     63      -7.9151      2.00000
     64      -7.9112      2.00000
     65      -7.6745      2.00000
     66      -7.6735      2.00000
     67      -7.6729      2.00000
     68      -7.6722      2.00000
     69      -7.6479      2.00000
     70      -7.6453      2.00000
     71      -7.6430      2.00000
     72      -7.6421      2.00000
     73      -7.2869      2.00000
     74      -7.2801      2.00000
     75      -7.2770      2.00000
     76      -7.2744      2.00000
     77      -7.2467      2.00000
     78      -7.2428      2.00000
     79      -7.2378      2.00000
     80      -7.2357      2.00000
     81      -7.2311      2.00000
     82      -7.2277      2.00000
     83      -7.2223      2.00000
     84      -7.2221      2.00000
     85      -7.2187      2.00000
     86      -7.2161      2.00000
     87      -6.5164      2.00000
     88      -6.5150      2.00000
     89      -6.5116      2.00000
     90      -6.5092      2.00000
     91      -6.0937      2.00000
     92      -6.0887      2.00000
     93      -6.0820      2.00000
     94      -6.0803      2.00000
     95      -6.0623      2.00000
     96      -6.0579      2.00000
     97      -6.0252      2.00000
     98      -6.0047      2.00000
     99      -5.9995      2.00000
    100      -5.9908      2.00000
    101      -5.9890      2.00000
    102      -5.9070      2.00000
    103      -5.9050      2.00000
    104      -5.4630      2.00000
    105      -5.4555      2.00000
    106      -5.3112      2.00000
    107      -5.3022      2.00000
    108      -5.3014      2.00000
    109      -5.2921      2.00000
    110      -4.9745      2.00000
    111      -4.9731      2.00000
    112      -4.9713      2.00000
    113      -4.9705      2.00000
    114      -4.8448      2.00000
    115      -4.8331      2.00000
    116      -4.7950      2.00000
    117      -4.7926      2.00000
    118      -4.7873      2.00000
    119      -4.7869      2.00000
    120      -4.6603      2.00000
    121      -4.5285      2.00000
    122      -4.5275      2.00000
    123      -4.5240      2.00000
    124      -4.5228      2.00000
    125      -4.3080      2.00000
    126      -4.3045      2.00000
    127      -4.3030      2.00000
    128      -4.3010      2.00000
    129      -4.2770      2.00000
    130      -4.2654      2.00000
    131      -4.2342      2.00000
    132      -4.2134      2.00000
    133      -4.2114      2.00000
    134      -4.2113      2.00000
    135      -4.2078      2.00000
    136      -4.0699      2.00000
    137      -3.9418      2.00000
    138      -3.9187      2.00000
    139      -3.9165      2.00000
    140      -3.9099      2.00000
    141      -3.9092      2.00000
    142      -3.8746      2.00000
    143      -3.6348      2.00000
    144      -3.6283      2.00000
    145      -3.5538      2.00000
    146      -3.5512      2.00000
    147      -3.5472      2.00000
    148      -3.5457      2.00000
    149      -3.2849      2.00000
    150      -3.2825      2.00000
    151      -3.2813      2.00000
    152      -3.2790      2.00000
    153      -3.1967      2.00000
    154      -3.1915      2.00000
    155      -3.1757      2.00000
    156      -3.1712      2.00000
    157      -3.1339      2.00000
    158      -3.0816      2.00000
    159      -3.0794      2.00000
    160      -3.0748      2.00000
    161      -3.0708      2.00000
    162      -2.9742      2.00000
    163      -2.9731      2.00000
    164      -2.9708      2.00000
    165      -2.9704      2.00000
    166      -2.9358      2.00000
    167      -2.9336      2.00000
    168      -2.9329      2.00000
    169      -2.9303      2.00000
    170      -2.8809      2.00000
    171      -2.8805      2.00000
    172      -2.8796      2.00000
    173      -2.8794      2.00000
    174      -2.8543      2.00000
    175      -2.8516      2.00000
    176      -2.7483      2.00000
    177      -2.7412      2.00000
    178      -2.7173      2.00000
    179      -2.7106      2.00000
    180      -2.5914      2.00000
    181      -2.5912      2.00000
    182      -2.4724      2.00000
    183      -2.4366      2.00000
    184      -2.4228      2.00000
    185      -2.4158      2.00000
    186      -2.3242      2.00000
    187      -2.3231      2.00000
    188      -2.3183      2.00000
    189      -2.3173      2.00000
    190      -2.3027      2.00000
    191      -2.3011      2.00000
    192      -2.2986      2.00000
    193      -2.2979      2.00000
    194      -2.1561      2.00000
    195      -2.1528      2.00000
    196      -2.1501      2.00000
    197      -2.1473      2.00000
    198      -2.1338      2.00000
    199      -2.1262      2.00000
    200      -2.1248      2.00000
    201      -2.1237      2.00000
    202      -2.1212      2.00000
    203      -2.1208      2.00000
    204      -2.1185      2.00000
    205      -2.1180      2.00000
    206      -2.0299      2.00000
    207      -2.0237      2.00000
    208      -2.0023      2.00000
    209      -1.9085      2.00000
    210      -1.9077      2.00000
    211      -1.8853      2.00000
    212      -1.8636      2.00000
    213      -1.8626      2.00000
    214      -1.8607      2.00000
    215      -1.8587      2.00000
    216      -1.7138      2.00000
    217      -1.7126      2.00000
    218      -1.7112      2.00000
    219      -1.7090      2.00000
    220      -1.6393      2.00000
    221      -1.6369      2.00000
    222      -1.6090      2.00000
    223      -1.6076      2.00000
    224      -1.6067      2.00000
    225      -1.6056      2.00000
    226      -1.6048      2.00000
    227      -1.6007      2.00000
    228      -1.5141      2.00000
    229      -1.4987      2.00000
    230      -1.4977      2.00000
    231      -1.4973      2.00000
    232      -1.4966      2.00000
    233      -1.3702      2.00000
    234      -1.2912      2.00000
    235      -1.2860      2.00000
    236      -1.1889      2.00000
    237      -1.1881      2.00000
    238      -1.1864      2.00000
    239      -1.1857      2.00000
    240      -1.1179      2.00000
    241      -1.1162      2.00000
    242      -1.0081      2.00000
    243      -1.0037      2.00000
    244      -0.9980      2.00000
    245      -0.9951      2.00000
    246      -0.9586      2.00000
    247      -0.9569      2.00000
    248      -0.9562      2.00000
    249      -0.9533      2.00000
    250      -0.9506      2.00000
    251      -0.9486      2.00000
    252      -0.8836      2.00000
    253      -0.6227      2.00000
    254      -0.6210      2.00000
    255      -0.5550      2.00000
    256      -0.5546      2.00000
    257      -0.5538      2.00000
    258      -0.5528      2.00000
    259      -0.5150      2.00000
    260      -0.5135      2.00000
    261      -0.5096      2.00000
    262      -0.5082      2.00000
    263      -0.4863      2.00000
    264      -0.4856      2.00000
    265      -0.4852      2.00000
    266      -0.4844      2.00000
    267      -0.3671      2.00000
    268      -0.3646      2.00000
    269      -0.2385      2.00000
    270      -0.2370      2.00000
    271      -0.2358      2.00000
    272      -0.2341      2.00000
    273      -0.1419      2.00000
    274      -0.1381      2.00000
    275      -0.0827      2.00000
    276      -0.0785      2.00000
    277      -0.0487      2.00000
    278      -0.0465      2.00000
    279       0.0283      2.00000
    280       0.0305      2.00000
    281       0.0338      2.00000
    282       0.0369      2.00000
    283       0.1194      2.00000
    284       0.1211      2.00000
    285       0.1228      2.00000
    286       0.1245      2.00000
    287       0.4387      2.00000
    288       0.4391      2.00000
    289       0.4414      2.00000
    290       0.4421      2.00000
    291       0.6166      2.00000
    292       0.6174      2.00000
    293       0.6178      2.00000
    294       0.6190      2.00000
    295       0.6548      2.00000
    296       0.6625      2.00000
    297       1.7241      2.00065
    298       2.1114      1.99459
    299       2.5187     -0.07081
    300       2.5220     -0.07092
    301       2.7840     -0.00200
    302       2.7847     -0.00196
    303       3.0251     -0.00000
    304       3.0280     -0.00000
    305       3.3191     -0.00000
    306       3.3269     -0.00000
    307       3.3428     -0.00000
    308       3.3437     -0.00000
    309       3.3446     -0.00000
    310       3.3453     -0.00000
    311       3.4386     -0.00000
    312       3.4388     -0.00000
    313       3.4398     -0.00000
    314       3.4405     -0.00000
    315       3.6439     -0.00000
    316       3.6479     -0.00000
    317       3.6694     -0.00000
    318       3.6708     -0.00000
    319       3.6739     -0.00000
    320       3.6740     -0.00000
    321       3.6941     -0.00000
    322       3.6979     -0.00000
    323       3.7053     -0.00000
    324       3.7080     -0.00000
    325       3.7836     -0.00000
    326       3.7885     -0.00000
    327       3.7894     -0.00000
    328       3.7949     -0.00000
    329       4.0823     -0.00000
    330       4.0834     -0.00000
    331       4.0863     -0.00000
    332       4.0880     -0.00000
    333       4.1160     -0.00000
    334       4.1220     -0.00000
    335       4.2285     -0.00000
    336       4.2307     -0.00000
    337       4.2400     -0.00000
    338       4.2420     -0.00000
    339       4.3998     -0.00000
    340       4.4027     -0.00000
    341       4.4033     -0.00000
    342       4.4074     -0.00000
    343       4.5034     -0.00000
    344       4.5061     -0.00000
    345       4.5066     -0.00000
    346       4.5072     -0.00000
    347       4.5083     -0.00000
    348       4.5122     -0.00000
    349       4.5536     -0.00000
    350       4.5546     -0.00000
    351       4.5567     -0.00000
    352       4.5596     -0.00000
    353       4.5848     -0.00000
    354       4.5995     -0.00000
    355       4.8368     -0.00000
    356       4.8376     -0.00000
    357       4.8444     -0.00000
    358       4.8453     -0.00000
    359       4.9670     -0.00000
    360       4.9694     -0.00000
    361       5.0063     -0.00000
    362       5.0071     -0.00000
    363       5.0080     -0.00000
    364       5.0085     -0.00000
    365       5.0121     -0.00000
    366       5.0156     -0.00000
    367       5.1297     -0.00000
    368       5.1320     -0.00000
    369       5.1400     -0.00000
    370       5.1403     -0.00000
    371       5.1568     -0.00000
    372       5.1684     -0.00000
    373       5.3179     -0.00000
    374       5.3278     -0.00000
    375       5.3780     -0.00000
    376       5.3794     -0.00000
    377       5.3798     -0.00000
    378       5.3810     -0.00000
    379       5.4344     -0.00000
    380       5.4355     -0.00000
    381       5.4377     -0.00000
    382       5.4388     -0.00000
    383       5.6608     -0.00000
    384       5.6743     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.413  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.413  36.860  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
 -0.000  -0.000   0.000   4.255  -0.000   0.000   7.933  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.933  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.521  -2.059   0.001  -0.003  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.002  -0.001   0.000   0.000  -0.000  -0.000
  0.001   0.002   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.891   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000  -0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23336.01146-33410.96652 23726.31579    58.74357   -48.13752    99.83125
  Hartree 30208.11888-24242.12260 29485.14128    35.64696   -45.20459    69.52735
  E(xc)   -2173.23445 -2176.64546 -2170.23254     0.08739    -0.00002     0.07854
  Local  -60967.06768 50147.22340-60546.96735   -91.12396    93.54366  -167.04408
  n-local  2961.61836  2968.86166  2979.45872     0.73026     0.31645     0.96982
  augment  -398.08813  -385.10468  -397.46459    -0.15251    -0.02857    -0.09758
  Kinetic  6764.15102  6811.03800  6607.80576    -4.02170    -0.00658    -3.25403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -6.1395336    -25.3651874    -53.5919083     -0.0899872      0.4828288      0.0112723
  in kB       -2.7232907    -11.2511443    -23.7715686     -0.0399153      0.2141666      0.0050000
  external PRESSURE =     -12.5820012 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.488E-02 0.277E+02 0.169E+01   0.747E-02 -.276E+02 -.169E+01   -.394E-02 -.594E-01 0.504E-01   -.507E-04 -.739E-03 -.479E-04
   -.141E-01 -.162E+02 0.168E+01   0.177E-01 0.161E+02 -.167E+01   -.375E-02 0.604E-01 -.554E-01   -.397E-04 0.828E-03 0.120E-03
   0.400E-01 0.275E+02 0.163E+01   -.351E-01 -.274E+02 -.160E+01   -.565E-02 -.608E-01 -.717E-01   -.322E-04 -.717E-03 -.247E-04
   0.320E-01 -.165E+02 0.798E+00   -.280E-01 0.165E+02 -.825E+00   -.465E-02 0.641E-01 0.634E-01   -.399E-04 0.872E-03 0.187E-04
   0.187E+01 -.147E+03 -.358E+02   -.189E+01 0.146E+03 0.372E+02   0.546E-01 0.139E+01 -.139E+01   -.265E-03 0.654E-03 0.976E-03
   0.308E+01 0.161E+03 0.575E+02   -.307E+01 -.160E+03 -.590E+02   -.192E-02 -.129E+01 0.143E+01   -.413E-03 0.204E-03 0.675E-03
   0.251E+01 -.141E+03 0.655E+02   -.257E+01 0.139E+03 -.669E+02   0.600E-01 0.146E+01 0.132E+01   -.584E-04 0.158E-02 0.128E-02
   0.232E+01 0.164E+03 -.477E+02   -.242E+01 -.163E+03 0.491E+02   0.105E+00 -.140E+01 -.132E+01   0.248E-03 0.800E-03 -.924E-04
   0.262E+00 0.108E+03 0.699E+01   -.246E+00 -.108E+03 -.737E+01   -.926E-02 0.417E+00 0.380E+00   -.153E-03 -.274E-03 -.893E-04
   0.463E-01 -.995E+02 0.334E+01   -.342E-01 0.998E+02 -.291E+01   -.652E-03 -.395E+00 -.440E+00   -.159E-03 0.270E-03 0.252E-03
   0.666E+00 0.105E+03 0.170E+01   -.630E+00 -.105E+03 -.121E+01   -.290E-01 0.432E+00 -.510E+00   0.118E-03 -.820E-03 0.486E-03
   0.505E+00 -.102E+03 0.506E+01   -.485E+00 0.102E+03 -.556E+01   -.224E-01 -.356E+00 0.514E+00   -.127E-04 0.412E-03 -.676E-03
   -.114E+00 -.588E+02 0.387E+01   0.100E+00 0.587E+02 -.374E+01   0.612E-02 0.205E+00 -.117E+00   -.810E-04 0.178E-02 -.296E-03
   -.107E+00 0.715E+02 0.139E+01   0.885E-01 -.714E+02 -.155E+01   0.664E-02 -.260E+00 0.164E+00   -.670E-04 -.178E-02 0.337E-03
   0.261E-01 -.571E+02 0.328E+01   -.391E-01 0.570E+02 -.334E+01   0.422E-02 0.131E+00 0.406E-01   -.471E-04 0.177E-02 0.296E-03
   0.305E-01 0.719E+02 0.117E+01   -.396E-01 -.717E+02 -.106E+01   0.130E-02 -.196E+00 -.100E+00   -.601E-04 -.166E-02 -.143E-03
   -.153E-01 0.274E+02 -.740E+00   0.160E-01 -.273E+02 0.722E+00   -.259E-02 -.533E-01 0.597E-01   -.219E-04 -.833E-03 -.217E-03
   -.142E-01 -.143E+02 0.234E+00   0.169E-01 0.143E+02 -.217E+00   -.375E-02 0.663E-01 -.575E-01   -.434E-04 0.105E-02 -.412E-04
   0.331E-02 0.275E+02 -.136E+01   -.130E-02 -.274E+02 0.138E+01   -.319E-02 -.615E-01 -.591E-01   -.285E-04 -.857E-03 0.149E-04
   0.282E-01 -.145E+02 0.117E+01   -.242E-01 0.145E+02 -.121E+01   -.434E-02 0.600E-01 0.672E-01   -.287E-04 0.844E-03 -.128E-03
   0.909E+00 -.132E+03 -.581E+02   -.899E+00 0.130E+03 0.595E+02   0.342E-02 0.142E+01 -.135E+01   -.101E-03 -.277E-03 -.622E-03
   0.265E+01 0.149E+03 0.530E+02   -.263E+01 -.147E+03 -.544E+02   0.599E-02 -.138E+01 0.132E+01   -.153E-04 -.798E-03 -.169E-03
   0.201E+01 -.140E+03 0.406E+02   -.204E+01 0.138E+03 -.419E+02   0.391E-01 0.142E+01 0.131E+01   0.696E-04 -.988E-03 -.570E-03
   0.251E+01 0.151E+03 -.474E+02   -.257E+01 -.149E+03 0.488E+02   0.705E-01 -.145E+01 -.129E+01   0.237E-03 -.129E-02 0.566E-04
   0.108E+00 0.103E+03 0.725E+00   -.992E-01 -.103E+03 -.116E+01   0.275E-04 0.406E+00 0.448E+00   -.127E-03 -.861E-03 -.249E-03
   -.161E+00 -.883E+02 -.194E+01   0.186E+00 0.886E+02 0.237E+01   -.111E-01 -.373E+00 -.445E+00   -.147E-03 0.138E-02 0.913E-03
   0.244E+00 0.104E+03 -.599E+01   -.228E+00 -.105E+03 0.646E+01   -.876E-02 0.412E+00 -.496E+00   -.128E-03 -.789E-03 0.529E-03
   0.429E+00 -.897E+02 0.638E+01   -.398E+00 0.900E+02 -.687E+01   -.295E-01 -.373E+00 0.484E+00   0.384E-04 0.135E-02 0.336E-03
   -.135E+00 -.556E+02 -.127E+01   0.122E+00 0.554E+02 0.138E+01   0.178E-02 0.176E+00 -.959E-01   -.475E-04 0.265E-02 -.138E-03
   -.710E-01 0.687E+02 -.845E-03   0.614E-01 -.686E+02 -.117E+00   0.131E-02 -.179E+00 0.114E+00   -.625E-04 -.207E-02 0.261E-03
   -.275E-01 -.565E+02 -.306E+01   0.141E-01 0.564E+02 0.298E+01   0.493E-02 0.125E+00 0.580E-01   -.476E-04 0.263E-02 0.213E-03
   -.347E-01 0.690E+02 0.158E+01   0.126E-01 -.689E+02 -.149E+01   0.548E-02 -.154E+00 -.800E-01   -.272E-04 -.183E-02 -.288E-03
   -.110E-01 0.277E+02 -.104E+01   0.140E-01 -.277E+02 0.102E+01   -.369E-02 -.683E-01 0.683E-01   -.434E-04 -.938E-03 0.100E-03
   -.218E-01 -.160E+02 -.185E+01   0.222E-01 0.159E+02 0.187E+01   -.133E-02 0.557E-01 -.652E-01   -.233E-04 0.124E-02 0.933E-04
   0.215E-01 0.277E+02 -.128E+00   -.197E-01 -.277E+02 0.155E+00   -.357E-02 -.515E-01 -.696E-01   -.236E-04 -.795E-03 0.185E-03
   0.537E-02 -.154E+02 -.210E+01   -.423E-02 0.154E+02 0.207E+01   -.233E-02 0.662E-01 0.674E-01   -.126E-04 0.126E-02 -.624E-04
   0.278E+01 -.159E+03 -.615E+02   -.276E+01 0.158E+03 0.628E+02   -.172E-02 0.152E+01 -.133E+01   -.494E-04 -.233E-02 -.406E-03
   0.240E+01 0.163E+03 0.440E+02   -.241E+01 -.161E+03 -.454E+02   0.168E-01 -.148E+01 0.137E+01   -.918E-04 0.222E-02 -.420E-03
   0.271E+01 -.161E+03 0.510E+02   -.275E+01 0.160E+03 -.524E+02   0.489E-01 0.148E+01 0.134E+01   0.176E-03 -.155E-02 -.262E-03
   0.258E+01 0.158E+03 -.616E+02   -.258E+01 -.157E+03 0.630E+02   0.170E-01 -.147E+01 -.131E+01   0.398E-04 0.116E-02 -.199E-03
   0.173E+00 0.110E+03 0.191E+00   -.150E+00 -.111E+03 -.615E+00   -.115E-01 0.401E+00 0.441E+00   -.186E-03 -.621E-03 -.758E-03
   -.590E-02 -.978E+02 -.905E+01   0.129E-01 0.981E+02 0.951E+01   -.434E-02 -.437E+00 -.466E+00   -.762E-04 0.717E-03 0.116E-04
   0.412E+00 0.110E+03 -.258E+01   -.384E+00 -.111E+03 0.304E+01   -.249E-01 0.440E+00 -.464E+00   -.736E-04 -.609E-03 -.302E-03
   0.177E+00 -.947E+02 -.471E+01   -.163E+00 0.950E+02 0.423E+01   -.170E-01 -.363E+00 0.495E+00   -.420E-04 0.112E-02 -.485E-03
   -.982E-01 -.610E+02 -.187E+01   0.846E-01 0.609E+02 0.197E+01   0.615E-02 0.170E+00 -.864E-01   -.750E-04 0.248E-02 -.397E-03
   -.949E-01 0.711E+02 -.245E+01   0.798E-01 -.710E+02 0.233E+01   0.543E-02 -.185E+00 0.107E+00   -.896E-04 -.253E-02 0.312E-03
   0.163E-01 -.614E+02 -.403E+00   -.275E-01 0.613E+02 0.331E+00   0.102E-02 0.123E+00 0.371E-01   0.251E-04 0.206E-02 -.927E-04
   -.305E-01 0.702E+02 -.215E+01   0.191E-01 -.701E+02 0.224E+01   0.326E-02 -.170E+00 -.749E-01   -.394E-04 -.235E-02 -.848E-04
   0.533E-02 0.276E+02 0.166E+01   -.505E-02 -.275E+02 -.169E+01   -.255E-02 -.467E-01 0.694E-01   0.544E-04 -.711E-03 -.301E-04
   0.175E-01 -.161E+02 0.171E+01   -.169E-01 0.161E+02 -.167E+01   -.232E-02 0.593E-01 -.714E-01   0.466E-04 0.698E-03 0.767E-04
   -.401E-01 0.275E+02 0.162E+01   0.383E-01 -.275E+02 -.160E+01   -.979E-03 -.609E-01 -.633E-01   0.320E-04 -.786E-03 0.291E-06
   -.305E-01 -.165E+02 0.808E+00   0.290E-01 0.165E+02 -.826E+00   -.877E-03 0.663E-01 0.585E-01   0.448E-04 0.900E-03 0.421E-05
   0.338E+01 -.149E+03 -.383E+02   -.342E+01 0.147E+03 0.396E+02   0.385E-01 0.153E+01 -.124E+01   0.800E-04 0.537E-03 0.111E-02
   0.269E+01 0.163E+03 0.606E+02   -.272E+01 -.161E+03 -.619E+02   0.119E-01 -.144E+01 0.121E+01   0.264E-03 0.292E-05 0.589E-03
   0.359E+01 -.138E+03 0.669E+02   -.349E+01 0.137E+03 -.683E+02   -.928E-01 0.138E+01 0.126E+01   0.412E-03 0.789E-03 0.642E-03
   0.309E+01 0.165E+03 -.484E+02   -.302E+01 -.164E+03 0.498E+02   -.760E-01 -.137E+01 -.125E+01   0.252E-03 0.109E-02 0.228E-03
   0.377E+00 0.106E+03 0.669E+01   -.340E+00 -.107E+03 -.717E+01   -.500E-01 0.450E+00 0.466E+00   0.174E-03 -.616E-03 -.357E-05
   0.441E+00 -.986E+02 0.347E+01   -.405E+00 0.990E+02 -.297E+01   -.493E-01 -.437E+00 -.495E+00   0.122E-03 0.588E-03 0.223E-03
   -.110E+00 0.105E+03 0.133E+01   0.123E+00 -.105E+03 -.900E+00   -.995E-02 0.419E+00 -.461E+00   -.635E-04 -.751E-03 0.521E-03
   -.118E+00 -.102E+03 0.538E+01   0.123E+00 0.102E+03 -.584E+01   -.194E-02 -.334E+00 0.498E+00   0.111E-03 0.270E-03 -.730E-03
   0.708E-01 -.587E+02 0.364E+01   -.734E-01 0.586E+02 -.357E+01   -.157E-02 0.160E+00 -.623E-01   0.121E-03 0.167E-02 -.179E-04
   -.146E-01 0.713E+02 0.175E+01   0.508E-02 -.711E+02 -.183E+01   0.264E-02 -.167E+00 0.771E-01   0.100E-03 -.167E-02 0.220E-03
   -.638E-01 -.569E+02 0.322E+01   0.612E-01 0.568E+02 -.331E+01   -.636E-03 0.124E+00 0.551E-01   0.329E-04 0.189E-02 0.420E-03
   -.872E-01 0.718E+02 0.115E+01   0.871E-01 -.716E+02 -.104E+01   -.463E-02 -.173E+00 -.971E-01   0.476E-04 -.182E-02 -.376E-03
   0.156E-01 0.274E+02 -.756E+00   -.146E-01 -.274E+02 0.727E+00   -.387E-02 -.628E-01 0.640E-01   0.314E-04 -.770E-03 -.207E-03
   0.157E-01 -.143E+02 0.246E+00   -.161E-01 0.142E+02 -.209E+00   -.184E-02 0.554E-01 -.672E-01   0.470E-04 0.103E-02 -.517E-04
   0.454E-03 0.274E+02 -.136E+01   0.283E-02 -.274E+02 0.138E+01   -.474E-02 -.602E-01 -.596E-01   0.346E-04 -.889E-03 0.169E-04
   -.245E-01 -.145E+02 0.119E+01   0.249E-01 0.145E+02 -.121E+01   -.211E-02 0.651E-01 0.582E-01   0.263E-04 0.925E-03 -.165E-03
   0.493E+01 -.134E+03 -.596E+02   -.492E+01 0.133E+03 0.609E+02   -.107E-01 0.144E+01 -.122E+01   -.103E-03 -.612E-04 -.343E-03
   0.288E+01 0.150E+03 0.535E+02   -.289E+01 -.149E+03 -.548E+02   0.477E-02 -.146E+01 0.130E+01   -.114E-03 -.476E-03 -.438E-03
   0.364E+01 -.136E+03 0.397E+02   -.363E+01 0.134E+03 -.410E+02   0.162E-02 0.141E+01 0.131E+01   0.172E-03 -.150E-02 -.739E-03
   0.284E+01 0.150E+03 -.477E+02   -.282E+01 -.149E+03 0.490E+02   -.156E-01 -.134E+01 -.118E+01   0.407E-03 -.456E-03 0.250E-03
   0.386E+00 0.103E+03 0.671E+00   -.354E+00 -.103E+03 -.114E+01   -.381E-01 0.418E+00 0.466E+00   0.143E-03 -.922E-03 -.365E-03
   0.577E+00 -.879E+02 -.174E+01   -.567E+00 0.883E+02 0.224E+01   -.257E-01 -.401E+00 -.508E+00   0.116E-03 0.129E-02 0.770E-03
   0.279E+00 0.104E+03 -.618E+01   -.249E+00 -.105E+03 0.662E+01   -.325E-01 0.373E+00 -.462E+00   0.211E-03 -.652E-03 0.527E-03
   0.809E-01 -.891E+02 0.683E+01   -.664E-01 0.894E+02 -.728E+01   -.201E-01 -.354E+00 0.471E+00   0.286E-05 0.116E-02 0.269E-03
   0.103E+00 -.554E+02 -.150E+01   -.100E+00 0.553E+02 0.156E+01   -.321E-02 0.108E+00 -.404E-01   0.499E-04 0.255E-02 -.911E-04
   0.222E-01 0.688E+02 -.216E-01   -.199E-01 -.686E+02 -.722E-01   -.639E-02 -.183E+00 0.977E-01   0.113E-03 -.200E-02 0.103E-03
   -.507E-01 -.563E+02 -.303E+01   0.404E-01 0.562E+02 0.295E+01   0.297E-02 0.106E+00 0.540E-01   0.562E-04 0.271E-02 0.311E-03
   -.979E-01 0.690E+02 0.165E+01   0.902E-01 -.689E+02 -.153E+01   0.456E-02 -.154E+00 -.920E-01   0.147E-04 -.194E-02 -.398E-03
   0.143E-01 0.277E+02 -.104E+01   -.125E-01 -.276E+02 0.101E+01   -.384E-02 -.638E-01 0.740E-01   0.501E-04 -.894E-03 0.950E-04
   0.238E-01 -.160E+02 -.184E+01   -.208E-01 0.159E+02 0.187E+01   -.437E-02 0.608E-01 -.679E-01   0.269E-04 0.123E-02 0.108E-03
   -.212E-01 0.277E+02 -.135E+00   0.213E-01 -.277E+02 0.156E+00   -.301E-02 -.502E-01 -.678E-01   0.182E-04 -.919E-03 0.232E-03
   -.394E-02 -.154E+02 -.210E+01   0.591E-02 0.153E+02 0.208E+01   -.340E-02 0.597E-01 0.698E-01   0.108E-04 0.131E-02 -.719E-04
   0.294E+01 -.160E+03 -.615E+02   -.296E+01 0.158E+03 0.628E+02   0.740E-02 0.152E+01 -.130E+01   -.149E-03 -.225E-02 -.280E-03
   0.251E+01 0.163E+03 0.448E+02   -.255E+01 -.161E+03 -.461E+02   0.282E-01 -.147E+01 0.129E+01   -.159E-03 0.174E-02 -.259E-03
   0.262E+01 -.162E+03 0.515E+02   -.262E+01 0.160E+03 -.528E+02   0.160E-01 0.144E+01 0.127E+01   0.147E-03 -.194E-02 -.309E-03
   0.277E+01 0.158E+03 -.621E+02   -.277E+01 -.156E+03 0.634E+02   0.771E-02 -.144E+01 -.128E+01   0.304E-03 0.152E-02 -.829E-04
   0.344E+00 0.110E+03 0.420E-01   -.321E+00 -.110E+03 -.503E+00   -.346E-01 0.405E+00 0.470E+00   0.223E-03 -.630E-03 -.662E-03
   0.501E+00 -.978E+02 -.888E+01   -.467E+00 0.981E+02 0.936E+01   -.404E-01 -.430E+00 -.491E+00   0.568E-04 0.733E-03 0.913E-05
   0.923E-01 0.110E+03 -.278E+01   -.781E-01 -.111E+03 0.322E+01   -.183E-01 0.420E+00 -.449E+00   0.712E-04 -.346E-03 -.258E-03
   0.295E+00 -.942E+02 -.480E+01   -.266E+00 0.945E+02 0.435E+01   -.337E-01 -.335E+00 0.468E+00   0.544E-04 0.940E-03 -.541E-03
   0.258E-01 -.610E+02 -.189E+01   -.352E-01 0.608E+02 0.197E+01   0.165E-02 0.157E+00 -.641E-01   0.343E-04 0.240E-02 -.318E-03
   0.265E-01 0.710E+02 -.231E+01   -.285E-01 -.709E+02 0.222E+01   -.172E-02 -.148E+00 0.737E-01   0.670E-04 -.236E-02 0.251E-03
   -.547E-01 -.613E+02 -.363E+00   0.550E-01 0.612E+02 0.289E+00   -.499E-03 0.942E-01 0.216E-01   0.467E-04 0.223E-02 0.484E-04
   -.369E-01 0.701E+02 -.220E+01   0.300E-01 -.700E+02 0.229E+01   0.869E-03 -.141E+00 -.616E-01   0.109E-03 -.249E-02 -.164E-03
   -.116E+03 -.708E+02 0.987E+01   0.118E+03 0.707E+02 -.102E+02   -.221E+01 0.393E-01 0.726E+00   -.263E-02 0.185E-02 -.840E-02
   -.287E+02 0.525E+03 0.696E+02   0.535E+02 -.545E+03 -.765E+02   -.248E+02 0.200E+02 0.687E+01   -.712E-02 0.148E-02 0.456E-02
   -.262E+02 0.541E+03 -.472E+02   0.501E+02 -.561E+03 0.533E+02   -.241E+02 0.201E+02 -.627E+01   0.388E-02 0.803E-02 0.431E-02
   -.292E+02 0.497E+03 0.412E+02   0.532E+02 -.517E+03 -.474E+02   -.241E+02 0.202E+02 0.619E+01   0.107E-02 0.389E-02 -.709E-02
   -.252E+02 0.508E+03 -.308E+02   0.491E+02 -.528E+03 0.372E+02   -.239E+02 0.200E+02 -.650E+01   0.698E-02 0.151E-02 0.854E-02
   -.279E+02 0.536E+03 0.354E+02   0.524E+02 -.556E+03 -.417E+02   -.243E+02 0.201E+02 0.616E+01   -.212E-02 0.527E-02 0.377E-02
   -.271E+02 0.511E+03 -.692E+02   0.510E+02 -.531E+03 0.755E+02   -.239E+02 0.202E+02 -.624E+01   0.250E-02 0.336E-02 0.238E-03
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   -.255E+02 0.536E+03 0.367E+02   0.494E+02 -.556E+03 -.430E+02   -.238E+02 0.204E+02 0.626E+01   -.407E-02 0.364E-02 -.245E-02
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   0.420E+02 0.961E+02 0.306E+02   -.471E+02 -.969E+02 -.351E+02   0.525E+01 0.875E+00 0.463E+01   -.889E-04 0.501E-03 -.833E-04
   0.416E+02 0.884E+02 -.338E+02   -.468E+02 -.892E+02 0.385E+02   0.528E+01 0.837E+00 -.469E+01   0.159E-04 -.705E-04 -.375E-03
   0.422E+02 0.904E+02 0.357E+02   -.474E+02 -.912E+02 -.404E+02   0.529E+01 0.866E+00 0.476E+01   -.458E-03 -.874E-03 0.146E-03
   0.428E+02 0.954E+02 -.334E+02   -.484E+02 -.962E+02 0.382E+02   0.545E+01 0.853E+00 -.478E+01   0.110E-03 0.523E-03 -.548E-05
   0.415E+02 0.891E+02 0.289E+02   -.469E+02 -.899E+02 -.337E+02   0.532E+01 0.824E+00 0.475E+01   0.928E-04 -.111E-03 -.271E-03
   0.421E+02 0.909E+02 -.273E+02   -.473E+02 -.916E+02 0.319E+02   0.528E+01 0.796E+00 -.463E+01   -.424E-03 -.866E-03 0.628E-03
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   0.423E+02 0.885E+02 -.337E+02   -.477E+02 -.893E+02 0.385E+02   0.536E+01 0.794E+00 -.474E+01   -.345E-04 -.253E-03 -.444E-03
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   0.423E+02 0.888E+02 0.286E+02   -.477E+02 -.896E+02 -.333E+02   0.534E+01 0.821E+00 0.472E+01   -.214E-03 0.476E-04 -.473E-03
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   0.412E+02 -.897E+02 -.379E+02   -.466E+02 0.905E+02 0.426E+02   0.533E+01 -.824E+00 -.472E+01   0.716E-04 -.638E-03 -.305E-03
   0.419E+02 -.902E+02 0.251E+02   -.474E+02 0.910E+02 -.299E+02   0.539E+01 -.838E+00 0.476E+01   0.264E-03 -.632E-03 -.755E-04
   0.421E+02 -.939E+02 -.292E+02   -.475E+02 0.947E+02 0.340E+02   0.532E+01 -.846E+00 -.482E+01   -.341E-05 0.929E-04 0.279E-03
   0.424E+02 -.924E+02 0.356E+02   -.478E+02 0.931E+02 -.404E+02   0.536E+01 -.781E+00 0.472E+01   -.144E-03 0.373E-03 0.367E-03
   0.433E+02 -.808E+02 -.285E+02   -.486E+02 0.814E+02 0.332E+02   0.532E+01 -.710E+00 -.469E+01   -.195E-03 0.987E-03 0.422E-03
   0.424E+02 -.831E+02 0.327E+02   -.476E+02 0.838E+02 -.373E+02   0.526E+01 -.763E+00 0.469E+01   -.436E-03 0.892E-03 -.821E-04
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   0.422E+02 -.938E+02 -.278E+02   -.476E+02 0.946E+02 0.325E+02   0.537E+01 -.812E+00 -.470E+01   0.627E-04 0.684E-04 0.419E-03
   0.428E+00 -.416E+02 0.105E+02   -.199E+00 0.462E+02 -.137E+02   -.169E+00 -.461E+01 0.311E+01   0.359E-03 -.225E-02 -.163E-02
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   -.388E+02 -.207E+02 -.606E+02   0.426E+02 0.194E+02 0.645E+02   -.372E+01 0.132E+01 -.371E+01   -.473E-03 0.138E-02 -.282E-02
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   0.106E+02 0.210E+01 0.154E+02   -.111E+02 -.652E+01 -.189E+02   0.546E+00 0.437E+01 0.343E+01   0.589E-03 0.285E-02 -.142E-02
   -.611E+01 -.378E+02 -.152E+02   0.722E+01 0.421E+02 0.184E+02   -.105E+01 -.436E+01 -.323E+01   0.397E-03 -.205E-02 -.897E-03
   -.277E+02 -.115E+02 0.710E+02   0.304E+02 0.123E+02 -.757E+02   -.271E+01 -.741E+00 0.464E+01   0.362E-03 -.932E-03 0.126E-02
   0.635E+02 -.113E+02 0.311E+02   -.688E+02 0.115E+02 -.322E+02   0.529E+01 -.220E+00 0.115E+01   0.158E-03 -.820E-03 0.211E-03
   0.654E+02 -.274E+02 0.330E+02   -.707E+02 0.279E+02 -.342E+02   0.525E+01 -.550E+00 0.114E+01   0.120E-03 0.145E-02 0.417E-03
   -.244E+02 -.206E+02 0.732E+02   0.270E+02 0.198E+02 -.779E+02   -.259E+01 0.805E+00 0.467E+01   0.429E-03 0.161E-02 0.137E-02
   0.257E+01 0.484E+01 -.924E+01   -.205E+01 -.945E+01 0.121E+02   -.451E+00 0.467E+01 -.293E+01   0.508E-03 0.270E-02 -.525E-03
   -.386E+02 -.264E+02 0.263E+01   0.404E+02 0.289E+02 -.269E+01   -.183E+01 -.244E+01 0.500E-01   -.512E-03 -.644E-03 -.213E-02
   -.349E+02 -.106E+02 0.507E+01   0.364E+02 0.788E+01 -.530E+01   -.152E+01 0.262E+01 0.228E+00   -.592E-03 0.166E-02 -.192E-02
   -.202E+02 -.967E+02 -.218E+02   0.221E+02 0.969E+02 0.127E+02   -.182E+01 -.167E+00 0.897E+01   -.782E-02 0.190E-02 -.888E-02
   -.281E+02 -.845E+02 0.292E+02   0.328E+02 0.840E+02 -.217E+02   -.479E+01 0.552E+00 -.779E+01   0.794E-04 0.588E-03 0.400E-02
   0.118E+02 -.109E+03 -.130E+03   -.122E+02 0.111E+03 0.132E+03   0.414E+00 -.264E+01 -.230E+01   0.150E-02 -.696E-02 -.109E-01
   0.305E+02 -.457E+02 -.118E+03   -.313E+02 0.431E+02 0.120E+03   0.788E+00 0.275E+01 -.205E+01   0.261E-02 0.914E-02 -.117E-01
   0.311E+02 -.101E+03 0.112E+03   -.320E+02 0.104E+03 -.114E+03   0.877E+00 -.278E+01 0.196E+01   0.281E-02 -.437E-02 0.178E-02
   0.486E+02 -.378E+02 0.124E+03   -.499E+02 0.351E+02 -.126E+03   0.123E+01 0.252E+01 0.210E+01   0.353E-02 0.694E-02 0.353E-02
 -----------------------------------------------------------------------------------------------
   0.452E+03 0.450E+00 -.206E+01   0.284E-13 0.924E-12 -.270E-12   -.452E+03 -.338E+00 0.217E+01   0.387E-01 0.399E-01 -.399E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001702     -0.009829      0.045365
      0.00000     12.39458      3.05075        -0.000567      0.018769     -0.044987
      1.93346     10.46111      5.78509        -0.001125     -0.016501     -0.039399
      1.93346     12.39458      1.68358        -0.001018      0.018620      0.036597
      0.01460     18.26561      4.40733         0.027660     -0.012217      0.030906
      0.01434      4.58278      3.05475         0.005815      0.054471     -0.061645
      1.95231     18.25140      5.79419         0.004973      0.021787     -0.024288
      1.95101      4.59624      1.67001         0.013148     -0.015830      0.044977
     -0.01032      6.56564      4.40110         0.006146      0.070708      0.004262
     -0.00531     16.28151      3.06533         0.010998     -0.056901     -0.012655
      1.92343      6.57474      5.80142         0.006858      0.062825     -0.026566
      1.92905     16.27684      1.66597        -0.002633     -0.044700      0.019503
      0.00000     14.32804      4.41792        -0.008299      0.057070      0.005418
      0.00000      8.52765      3.05075        -0.012450     -0.084749      0.004540
      1.93346     14.32804      5.78509        -0.009093      0.018903     -0.019087
      1.93346      8.52765      1.68358        -0.008143     -0.045820      0.000134
      0.00000     10.46111      9.88659        -0.002283     -0.019096      0.041457
      0.00000     12.39458      8.51942        -0.001379      0.019094     -0.040186
      1.93346     10.46111     11.25376        -0.001518     -0.017663     -0.034552
      1.93346     12.39458      7.15225        -0.000635      0.016267      0.034348
      0.01318     18.27050      9.86793         0.012892     -0.014433      0.044879
      0.01189      4.58859      8.53407         0.027460      0.024276     -0.055101
      1.94779     18.26261     11.26012         0.010906      0.000387     -0.022999
      1.94641      4.59587      7.14382         0.008138      0.027926      0.057556
     -0.00667      6.57407      9.87026         0.008386      0.060613      0.014283
     -0.00583     16.28024      8.53593         0.013701     -0.037669     -0.011822
      1.92759      6.57542     11.26945         0.006505      0.057982     -0.023376
      1.93022     16.27367      7.14131         0.001428     -0.044052     -0.008507
      0.00000     14.32804      9.88659        -0.011187      0.036235      0.018544
      0.00000      8.52765      8.51942        -0.008717     -0.040027     -0.003768
      1.93346     14.32804     11.25376        -0.008816      0.023650     -0.019076
      1.93346      8.52765      7.15225        -0.016983     -0.032266      0.008249
      0.00000     10.46111     15.35526        -0.001069     -0.020169      0.051418
      0.00000     12.39458     13.98809        -0.001270      0.020946     -0.043183
      1.93346     10.46111      0.31642        -0.002063     -0.008092     -0.042852
      1.93346     12.39458     12.62092        -0.001512      0.014706      0.044811
      0.01169     18.26227     15.33522         0.017975      0.010885      0.023066
      0.01572      4.58347     14.00278         0.006397      0.017193     -0.037673
      1.94543     18.25634      0.32157         0.011409      0.020672     -0.012537
      1.94883      4.59372     12.60880         0.015574     -0.025086      0.019834
     -0.00691      6.57124     15.33654         0.011037      0.061082      0.016137
     -0.00522     16.27841     14.00075         0.002280     -0.067985     -0.010259
      1.92799      6.57579      0.32785         0.002358      0.055651      0.003295
      1.92824     16.27947     12.60149        -0.003147     -0.042510      0.011790
      0.00000     14.32804     15.35526        -0.007836      0.031659      0.015070
      0.00000      8.52765     13.98809        -0.010041     -0.047426     -0.013989
      1.93346     14.32804      0.31642        -0.010526      0.022774     -0.035657
      1.93346      8.52765     12.62092        -0.008523     -0.039718      0.019995
      3.86693     10.46111      4.41792        -0.002530     -0.003814      0.029841
      3.86693     12.39458      3.05075        -0.002049      0.015325     -0.030856
      5.80039     10.46111      5.78509        -0.003113     -0.018501     -0.047055
      5.80039     12.39458      1.68358        -0.002661      0.019326      0.039980
      3.88510     18.25531      4.39566         0.000586     -0.000814      0.045713
      3.88445      4.59669      3.06890        -0.013036      0.043389     -0.079279
      5.81580     18.26369      5.79811         0.007547     -0.016797     -0.072201
      5.81434      4.59081      1.66526        -0.000702      0.020334      0.083392
      3.86149      6.57831      4.40810        -0.012840      0.056207     -0.013961
      3.86667     16.27336      3.05924        -0.013853     -0.056100      0.004418
      5.79408      6.57204      5.80577         0.002640      0.058134     -0.033674
      5.79886     16.27625      1.66216         0.002614     -0.029705      0.034879
      3.86693     14.32804      4.41792        -0.004392      0.030707      0.000847
      3.86693      8.52765      3.05075        -0.007099     -0.035717      0.003408
      5.80039     14.32804      5.78509        -0.003536      0.015673     -0.035382
      5.80039      8.52765      1.68358        -0.005025     -0.032206      0.011831
      3.86693     10.46111      9.88659        -0.003195     -0.017790      0.034416
      3.86693     12.39458      8.51942        -0.002493      0.015018     -0.031291
      5.80039     10.46111     11.25376        -0.001732     -0.019172     -0.036642
      5.80039     12.39458      7.15225        -0.002032      0.019016      0.043016
      3.88378     18.25721      9.86667        -0.009404     -0.023159      0.063759
      3.88548      4.58950      8.53354        -0.006092     -0.000513     -0.028503
      5.81489     18.26225     11.26494         0.003302      0.008000     -0.040157
      5.81761      4.58206      7.13390         0.003075      0.043694      0.090337
      3.86416      6.57430      9.87184        -0.006115      0.063946     -0.000251
      3.86721     16.27319      8.53304        -0.016232     -0.041719     -0.002445
      5.79689      6.57678     11.27202        -0.002359      0.042529     -0.021461
      5.79841     16.27767      7.13343        -0.005798     -0.045399      0.023521
      3.86693     14.32804      9.88659        -0.000436      0.004098      0.021112
      3.86693      8.52765      8.51942        -0.004335     -0.048149      0.003621
      5.80039     14.32804     11.25376        -0.007646      0.006405     -0.026997
      5.80039      8.52765      7.15225        -0.003452     -0.035356      0.019375
      3.86693     10.46111     15.35526        -0.002335     -0.017454      0.045333
      3.86693     12.39458     13.98809        -0.001736      0.019361     -0.037761
      5.80039     10.46111      0.31642        -0.003191     -0.009349     -0.046837
      5.80039     12.39458     12.62092        -0.001736      0.015823      0.046766
      3.88388     18.25870     15.33855        -0.010056      0.022628      0.006880
      3.88430      4.59289     14.00044        -0.008601     -0.001914     -0.034493
      5.81627     18.26364      0.32975         0.007657      0.016431     -0.033709
      5.81828      4.59011     12.60557         0.003529     -0.004387      0.047471
      3.86422      6.57534     15.33864        -0.011915      0.059827      0.007131
      3.86334     16.27698     14.00014        -0.007317     -0.064109     -0.005008
      5.79585      6.57574      0.33161        -0.004306      0.049372     -0.007172
      5.79647     16.27675     12.60194        -0.005217     -0.032987      0.015115
      3.86693     14.32804     15.35526        -0.008116      0.027917      0.013799
      3.86693      8.52765     13.98809        -0.003953     -0.031508     -0.014684
      5.80039     14.32804      0.31642        -0.000502      0.010537     -0.052382
      5.80039      8.52765     12.62092        -0.006248     -0.023660      0.032889
      7.35475     24.94441      8.61624        -0.064925     -0.025094      0.361861
      0.10507      3.26377      4.11016         0.034204     -0.047091      0.036569
      2.03546      3.29189      0.59331        -0.129806     -0.048036     -0.100753
      0.10065      3.29141      9.61720        -0.055402     -0.047467      0.024246
      2.02687      3.30335      6.05410        -0.053453     -0.085777     -0.080239
      0.09687      3.28661     15.08956         0.126117     -0.003721     -0.134890
      2.03016      3.29993     11.51846         0.025981     -0.025168      0.070529
      3.96397      3.30918      4.16348        -0.083715     -0.086535      0.027952
      5.89425      3.29367      0.58239        -0.056021     -0.039429      0.000285
      3.96101      3.29981      9.62926         0.080263     -0.020559     -0.130486
      5.90144      3.29328      6.04417        -0.045427     -0.067100     -0.002448
      3.95839      3.29998     15.09176         0.088439     -0.018043     -0.102733
      5.89753      3.29882     11.51401         0.048835     -0.037170      0.067055
      0.10246     19.57474      3.33684         0.051356      0.007128      0.045551
      2.04131     19.55135      6.87745         0.004862      0.023672     -0.028300
      0.10110     19.57116      8.78750         0.065593      0.002397      0.082648
      2.03521     19.55573     12.35044         0.000474      0.015656     -0.059391
      0.09983     19.55617     14.24477         0.061669      0.003979      0.121962
      2.02499     19.55305      1.40906         0.041470      0.023195     -0.050432
      3.96065     19.54203      3.29738         0.035638      0.033987      0.117115
      5.90033     19.55931      6.88330        -0.022956      0.031619     -0.047454
      3.96677     19.54272      8.76965        -0.009175      0.051095      0.022414
      5.89632     19.55775     12.35232         0.023360      0.021391     -0.075640
      3.96413     19.54839     14.24194         0.092384      0.001555      0.160183
      5.89966     19.55473      1.42141         0.060913      0.016456     -0.112266
      7.08224      3.15609      4.75509        -0.027466      0.081430      0.008726
      1.27185      3.19778     -0.05785         0.132607      0.072726      0.124760
      7.07469      3.20345     10.26985         0.044513      0.055947     -0.054267
      1.27288      3.21216      5.39685         0.044934      0.049184      0.082483
      7.07188      3.19947     15.73378        -0.106694      0.034251      0.075386
      1.27363      3.21513     10.86535        -0.024466      0.039883      0.007943
      3.19884      3.22638      4.81263         0.081411      0.045656     -0.072006
      5.13006      3.21339     -0.06527         0.051902      0.027880      0.023488
      3.20213      3.21952     10.27853        -0.057496      0.030560      0.035010
      5.13268      3.21032      5.40086         0.073705      0.052734      0.030788
      3.20349      3.22180     15.74508        -0.074245      0.024538      0.032735
      5.13795      3.21417     10.86419        -0.035051      0.045471     -0.005786
      7.08091     19.66660      2.68687        -0.049556     -0.053672     -0.021194
      1.28470     19.64599      7.52843        -0.016147     -0.036523     -0.022169
      7.08152     19.65819      8.13447        -0.063039     -0.043585     -0.029933
      1.27574     19.64088     13.00094        -0.006030     -0.039934     -0.014210
      7.07532     19.64230     13.59673        -0.066579     -0.032215     -0.041922
      1.27411     19.64011      2.06646        -0.042980     -0.041381     -0.010863
      3.19954     19.62091      2.64933        -0.030170     -0.024223     -0.019669
      5.13827     19.62924      7.53380         0.012199     -0.013408      0.010449
      3.20780     19.62013      8.11463         0.016703     -0.022540      0.032909
      5.13837     19.63659     13.00520        -0.022563     -0.032960      0.003150
      3.20664     19.62722     13.59198        -0.081651     -0.021700     -0.053516
      5.13717     19.63788      2.06699        -0.036074     -0.043295      0.027215
      6.52841     27.03665     10.38760         0.060387     -0.006746     -0.000273
      5.51097     26.12366     11.51687        -0.175228      0.056814      0.088725
      7.26540     26.22862     11.79483         0.072842      0.009252      0.129918
      7.07315     23.44830     11.69071         0.046297     -0.023153      0.100044
      5.35159     23.83375     11.44659        -0.137946     -0.048384      0.062672
      6.21617     22.86256     10.24218         0.059924     -0.043654     -0.039993
      6.27052     27.16632      7.19586         0.059823     -0.073230     -0.068035
      6.60306     26.45295      5.59147         0.024778     -0.011642     -0.069978
      4.97104     26.34437      6.30354         0.014502      0.022809      0.014241
      4.81569     24.01948      6.23066         0.034674     -0.032066      0.019033
      6.42220     23.74011      5.50508         0.012958      0.016975     -0.043765
      5.99204     22.97745      7.06182         0.070475      0.054121     -0.051806
      0.49248     26.15425      8.59268         0.011121      0.059117     -0.007504
      0.34434     23.64386      8.50317        -0.009501     -0.056417     -0.008479
      6.65516     24.93244     10.21180         0.053740     -0.000423     -0.206166
      6.39324     25.05271      7.18969        -0.138846      0.041129     -0.223631
      6.48942     26.13435     11.01533         0.068091     -0.062120     -0.259761
      6.31635     23.71286     10.92975         0.066646      0.106017     -0.160329
      6.05207     26.30814      6.53910        -0.053579      0.090850      0.211859
      5.89191     23.89772      6.46375        -0.082675     -0.110844      0.141468
 -----------------------------------------------------------------------------------
    total drift:                                0.051044      0.151407      0.067970


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6307804167 eV

  energy  without entropy=     -902.7206988837  energy(sigma->0) =     -902.66075324
 
 d Force = 0.1136143E-01[ 0.388E-03, 0.223E-01]  d Energy = 0.1140441E-01-0.430E-04
 d Force =-0.6452062E+02[-0.646E+02,-0.645E+02]  d Ewald  =-0.6452069E+02 0.738E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.7351715E-02  (-0.5247558E-01)
 number of electron     595.9999766 magnetization 
 augmentation part       -4.7026168 magnetization 

  free energy =  -0.902638134893E+03  energy without entropy=  -0.902726630123E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1335286E-02  (-0.1477762E-02)
 number of electron     595.9999766 magnetization 
 augmentation part       -4.7058845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8327
  0.8327

  free energy =  -0.902639470179E+03  energy without entropy=  -0.902731099035E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.7810107E-05  (-0.6355049E-04)
 number of electron     595.9999766 magnetization 
 augmentation part       -4.7077517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  0.9387  0.6245

  free energy =  -0.902639462369E+03  energy without entropy=  -0.902726427318E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.3788201E-04  (-0.2316613E-04)
 number of electron     595.9999766 magnetization 
 augmentation part       -4.7047185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1371
  2.0195  1.0533  0.3384

  free energy =  -0.902639424487E+03  energy without entropy=  -0.902731520940E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.3608839E-04  (-0.2159039E-04)
 number of electron     595.9999766 magnetization 
 augmentation part       -4.7046166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1251
  2.2849  0.9418  0.9418  0.3317

  free energy =  -0.902639388399E+03  energy without entropy=  -0.902729023154E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.6570874E-05  (-0.5856024E-05)
 number of electron     595.9999766 magnetization 
 augmentation part       -4.7046166 magnetization 

  free energy =  -0.902639394969E+03  energy without entropy=  -0.902729095986E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6358       2 -87.6352       3 -87.6312       4 -87.6321       5 -88.0163
       6 -88.0139       7 -88.0150       8 -88.0074       9 -87.6253      10 -87.6231
      11 -87.6148      12 -87.6187      13 -87.6464      14 -87.6499      15 -87.6410
      16 -87.6447      17 -87.6323      18 -87.6339      19 -87.6313      20 -87.6311
      21 -88.0190      22 -88.0159      23 -88.0148      24 -88.0168      25 -87.6199
      26 -87.6222      27 -87.6202      28 -87.6158      29 -87.6450      30 -87.6416
      31 -87.6416      32 -87.6406      33 -87.6338      34 -87.6323      35 -87.6319
      36 -87.6320      37 -88.0200      38 -88.0265      39 -88.0203      40 -88.0183
      41 -87.6214      42 -87.6174      43 -87.6180      44 -87.6182      45 -87.6423
      46 -87.6445      47 -87.6402      48 -87.6424      49 -87.6299      50 -87.6301
      51 -87.6337      52 -87.6337      53 -88.0192      54 -88.0138      55 -88.0199
      56 -88.0116      57 -87.6119      58 -87.6150      59 -87.6148      60 -87.6158
      61 -87.6415      62 -87.6414      63 -87.6432      64 -87.6441      65 -87.6308
      66 -87.6306      67 -87.6315      68 -87.6340      69 -88.0109      70 -88.0201
      71 -88.0157      72 -88.0157      73 -87.6200      74 -87.6127      75 -87.6180
      76 -87.6209      77 -87.6388      78 -87.6420      79 -87.6395      80 -87.6417
      81 -87.6317      82 -87.6309      83 -87.6330      84 -87.6316      85 -88.0181
      86 -88.0186      87 -88.0208      88 -88.0231      89 -87.6162      90 -87.6174
      91 -87.6187      92 -87.6170      93 -87.6417      94 -87.6411      95 -87.6401
      96 -87.6403      97 -86.2413      98 -74.8356      99 -74.8034     100 -74.8145
     101 -74.8370     102 -74.8208     103 -74.8068     104 -74.8125     105 -74.8062
     106 -74.8055     107 -74.7856     108 -74.8088     109 -74.8103     110 -74.8174
     111 -74.8180     112 -74.8087     113 -74.8010     114 -74.8115     115 -74.8206
     116 -74.8098     117 -74.8119     118 -74.8046     119 -74.8006     120 -74.8016
     121 -74.7870     122 -38.2438     123 -38.1396     124 -38.1599     125 -38.2134
     126 -38.2182     127 -38.1742     128 -38.1525     129 -38.1566     130 -38.1758
     131 -38.1323     132 -38.1911     133 -38.1658     134 -38.2087     135 -38.1929
     136 -38.1976     137 -38.1600     138 -38.1880     139 -38.2076     140 -38.1770
     141 -38.1617     142 -38.1430     143 -38.1546     144 -38.1773     145 -38.1525
     146 -34.9958     147 -34.8335     148 -34.6974     149 -34.6828     150 -34.8215
     151 -34.9980     152 -35.0064     153 -34.7181     154 -34.7796     155 -34.7663
     156 -34.7003     157 -35.0027     158 -33.4700     159 -33.4586     160 -65.9433
     161 -66.0226     162 -52.0944     163 -52.0924     164 -52.1353     165 -52.1304
 
 
 
 E-fermi :   2.2763     XC(G=0):  -6.8112     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5053      2.00000
      2     -19.5028      2.00000
      3     -19.4779      2.00000
      4     -19.4758      2.00000
      5     -19.4751      2.00000
      6     -19.4700      2.00000
      7     -19.0148      2.00000
      8     -19.0131      2.00000
      9     -19.0089      2.00000
     10     -19.0083      2.00000
     11     -19.0028      2.00000
     12     -19.0010      2.00000
     13     -18.9996      2.00000
     14     -18.9979      2.00000
     15     -18.9948      2.00000
     16     -18.9946      2.00000
     17     -18.9914      2.00000
     18     -18.9845      2.00000
     19     -18.5801      2.00000
     20     -18.5724      2.00000
     21     -18.5681      2.00000
     22     -18.5657      2.00000
     23     -18.5325      2.00000
     24     -18.5283      2.00000
     25     -15.3991      2.00000
     26     -15.1532      2.00000
     27     -10.5124      2.00000
     28     -10.4576      2.00000
     29     -10.2173      2.00000
     30      -9.8765      2.00000
     31      -9.7482      2.00000
     32      -9.7472      2.00000
     33      -9.4281      2.00000
     34      -9.4271      2.00000
     35      -9.4242      2.00000
     36      -9.0209      2.00000
     37      -9.0183      2.00000
     38      -8.9163      2.00000
     39      -8.7883      2.00000
     40      -8.6046      2.00000
     41      -8.6018      2.00000
     42      -8.3787      2.00000
     43      -8.3784      2.00000
     44      -8.3383      2.00000
     45      -8.2607      2.00000
     46      -8.2589      2.00000
     47      -8.2414      2.00000
     48      -8.2402      2.00000
     49      -8.1372      2.00000
     50      -8.1082      2.00000
     51      -8.1075      2.00000
     52      -8.1066      2.00000
     53      -8.1055      2.00000
     54      -8.0922      2.00000
     55      -8.0911      2.00000
     56      -8.0256      2.00000
     57      -8.0237      2.00000
     58      -8.0193      2.00000
     59      -8.0172      2.00000
     60      -8.0155      2.00000
     61      -8.0138      2.00000
     62      -8.0054      2.00000
     63      -8.0053      2.00000
     64      -7.8115      2.00000
     65      -7.8097      2.00000
     66      -7.8088      2.00000
     67      -7.8067      2.00000
     68      -7.7876      2.00000
     69      -7.7827      2.00000
     70      -7.6688      2.00000
     71      -7.4245      2.00000
     72      -7.4223      2.00000
     73      -7.3774      2.00000
     74      -7.3769      2.00000
     75      -7.3763      2.00000
     76      -7.3744      2.00000
     77      -7.2083      2.00000
     78      -7.2020      2.00000
     79      -7.1962      2.00000
     80      -7.1913      2.00000
     81      -7.0077      2.00000
     82      -7.0048      2.00000
     83      -6.9625      2.00000
     84      -6.8645      2.00000
     85      -6.8639      2.00000
     86      -6.7567      2.00000
     87      -6.7560      2.00000
     88      -6.7557      2.00000
     89      -6.7536      2.00000
     90      -6.4337      2.00000
     91      -6.1759      2.00000
     92      -6.1740      2.00000
     93      -6.1594      2.00000
     94      -6.1548      2.00000
     95      -6.1068      2.00000
     96      -6.0995      2.00000
     97      -6.0945      2.00000
     98      -6.0356      2.00000
     99      -6.0345      2.00000
    100      -6.0340      2.00000
    101      -6.0335      2.00000
    102      -6.0309      2.00000
    103      -5.6554      2.00000
    104      -5.4629      2.00000
    105      -5.4623      2.00000
    106      -5.4113      2.00000
    107      -5.4040      2.00000
    108      -5.3706      2.00000
    109      -5.3698      2.00000
    110      -5.3695      2.00000
    111      -5.3692      2.00000
    112      -5.1040      2.00000
    113      -5.1039      2.00000
    114      -5.1037      2.00000
    115      -5.1036      2.00000
    116      -5.0685      2.00000
    117      -4.9957      2.00000
    118      -4.9942      2.00000
    119      -4.8494      2.00000
    120      -4.8479      2.00000
    121      -4.8443      2.00000
    122      -4.8433      2.00000
    123      -4.6642      2.00000
    124      -4.6603      2.00000
    125      -4.6596      2.00000
    126      -4.6577      2.00000
    127      -4.6573      2.00000
    128      -4.6339      2.00000
    129      -4.6322      2.00000
    130      -4.6310      2.00000
    131      -4.6302      2.00000
    132      -4.5102      2.00000
    133      -4.3733      2.00000
    134      -4.3729      2.00000
    135      -4.3234      2.00000
    136      -4.3204      2.00000
    137      -4.2375      2.00000
    138      -4.1466      2.00000
    139      -4.1448      2.00000
    140      -4.0675      2.00000
    141      -4.0673      2.00000
    142      -4.0663      2.00000
    143      -4.0027      2.00000
    144      -3.9454      2.00000
    145      -3.8736      2.00000
    146      -3.7139      2.00000
    147      -3.7097      2.00000
    148      -3.5796      2.00000
    149      -3.5785      2.00000
    150      -3.4076      2.00000
    151      -3.4071      2.00000
    152      -3.3912      2.00000
    153      -3.3844      2.00000
    154      -3.3820      2.00000
    155      -3.3805      2.00000
    156      -3.3771      2.00000
    157      -3.3557      2.00000
    158      -3.3422      2.00000
    159      -3.3404      2.00000
    160      -3.3380      2.00000
    161      -3.3352      2.00000
    162      -3.3288      2.00000
    163      -3.1455      2.00000
    164      -3.0888      2.00000
    165      -3.0880      2.00000
    166      -2.9107      2.00000
    167      -2.9087      2.00000
    168      -2.8228      2.00000
    169      -2.8202      2.00000
    170      -2.8168      2.00000
    171      -2.8155      2.00000
    172      -2.6661      2.00000
    173      -2.6580      2.00000
    174      -2.6524      2.00000
    175      -2.6507      2.00000
    176      -2.6198      2.00000
    177      -2.5494      2.00000
    178      -2.5130      2.00000
    179      -2.4909      2.00000
    180      -2.4891      2.00000
    181      -2.4741      2.00000
    182      -2.4373      2.00000
    183      -2.4277      2.00000
    184      -2.4273      2.00000
    185      -2.4232      2.00000
    186      -2.4192      2.00000
    187      -2.4188      2.00000
    188      -2.4086      2.00000
    189      -2.4073      2.00000
    190      -2.4058      2.00000
    191      -2.4040      2.00000
    192      -2.3101      2.00000
    193      -2.3084      2.00000
    194      -2.3071      2.00000
    195      -2.3055      2.00000
    196      -2.2947      2.00000
    197      -2.0948      2.00000
    198      -2.0927      2.00000
    199      -2.0687      2.00000
    200      -2.0686      2.00000
    201      -2.0320      2.00000
    202      -2.0186      2.00000
    203      -1.9605      2.00000
    204      -1.9600      2.00000
    205      -1.9591      2.00000
    206      -1.9583      2.00000
    207      -1.8978      2.00000
    208      -1.8490      2.00000
    209      -1.8474      2.00000
    210      -1.8469      2.00000
    211      -1.8458      2.00000
    212      -1.7459      2.00000
    213      -1.7457      2.00000
    214      -1.6587      2.00000
    215      -1.6554      2.00000
    216      -1.6224      2.00000
    217      -1.5904      2.00000
    218      -1.5041      2.00000
    219      -1.4333      2.00000
    220      -1.4325      2.00000
    221      -1.3719      2.00000
    222      -1.2760      2.00000
    223      -1.2733      2.00000
    224      -1.2671      2.00000
    225      -1.2390      2.00000
    226      -1.2386      2.00000
    227      -1.2003      2.00000
    228      -1.0850      2.00000
    229      -1.0839      2.00000
    230      -1.0820      2.00000
    231      -1.0807      2.00000
    232      -1.0615      2.00000
    233      -1.0609      2.00000
    234      -1.0332      2.00000
    235      -1.0316      2.00000
    236      -1.0311      2.00000
    237      -1.0301      2.00000
    238      -0.9033      2.00000
    239      -0.9005      2.00000
    240      -0.8975      2.00000
    241      -0.8786      2.00000
    242      -0.8763      2.00000
    243      -0.8687      2.00000
    244      -0.7830      2.00000
    245      -0.7822      2.00000
    246      -0.6000      2.00000
    247      -0.5888      2.00000
    248      -0.4830      2.00000
    249      -0.4818      2.00000
    250      -0.4614      2.00000
    251      -0.4603      2.00000
    252      -0.4327      2.00000
    253      -0.4317      2.00000
    254      -0.4305      2.00000
    255      -0.4304      2.00000
    256      -0.4113      2.00000
    257      -0.3377      2.00000
    258      -0.3366      2.00000
    259      -0.2765      2.00000
    260      -0.2756      2.00000
    261      -0.2299      2.00000
    262      -0.2285      2.00000
    263      -0.2274      2.00000
    264      -0.2264      2.00000
    265      -0.0829      2.00000
    266      -0.0804      2.00000
    267      -0.0137      2.00000
    268       0.0247      2.00000
    269       0.0250      2.00000
    270       0.0944      2.00000
    271       0.1200      2.00000
    272       0.1204      2.00000
    273       0.1212      2.00000
    274       0.1219      2.00000
    275       0.1746      2.00000
    276       0.1768      2.00000
    277       0.2831      2.00000
    278       0.2846      2.00000
    279       0.3663      2.00000
    280       0.3664      2.00000
    281       0.4449      2.00000
    282       0.4452      2.00000
    283       0.5146      2.00000
    284       0.5149      2.00000
    285       0.5162      2.00000
    286       0.5181      2.00000
    287       0.5899      2.00000
    288       0.6914      2.00000
    289       0.8088      2.00000
    290       0.8113      2.00000
    291       0.8192      2.00000
    292       0.8215      2.00000
    293       0.9052      2.00000
    294       1.0340      2.00000
    295       1.3281      2.00000
    296       1.4503      2.00000
    297       1.7303      2.00078
    298       2.1075      2.00101
    299       2.3355      0.52279
    300       2.4639     -0.03476
    301       2.4665     -0.03850
    302       2.5465     -0.06680
    303       2.5476     -0.06648
    304       2.5481     -0.06632
    305       2.5487     -0.06614
    306       2.6266     -0.03273
    307       2.8086     -0.00109
    308       2.9159     -0.00006
    309       2.9172     -0.00006
    310       3.0294     -0.00000
    311       3.1128     -0.00000
    312       3.1144     -0.00000
    313       3.2066     -0.00000
    314       3.2111     -0.00000
    315       3.2312     -0.00000
    316       3.2322     -0.00000
    317       3.2951     -0.00000
    318       3.2974     -0.00000
    319       3.2976     -0.00000
    320       3.3000     -0.00000
    321       3.3011     -0.00000
    322       3.3652     -0.00000
    323       3.3676     -0.00000
    324       3.3921     -0.00000
    325       3.3926     -0.00000
    326       3.4201     -0.00000
    327       3.4208     -0.00000
    328       3.4868     -0.00000
    329       3.4871     -0.00000
    330       3.4887     -0.00000
    331       3.4895     -0.00000
    332       3.4928     -0.00000
    333       3.5044     -0.00000
    334       3.5698     -0.00000
    335       3.5716     -0.00000
    336       3.5720     -0.00000
    337       3.5727     -0.00000
    338       3.6532     -0.00000
    339       3.6544     -0.00000
    340       3.6658     -0.00000
    341       3.6672     -0.00000
    342       3.9053     -0.00000
    343       3.9060     -0.00000
    344       4.0339     -0.00000
    345       4.0483     -0.00000
    346       4.0507     -0.00000
    347       4.0508     -0.00000
    348       4.0524     -0.00000
    349       4.1324     -0.00000
    350       4.1358     -0.00000
    351       4.1458     -0.00000
    352       4.1482     -0.00000
    353       4.1645     -0.00000
    354       4.1841     -0.00000
    355       4.3763     -0.00000
    356       4.3775     -0.00000
    357       4.3788     -0.00000
    358       4.3792     -0.00000
    359       4.3889     -0.00000
    360       4.4152     -0.00000
    361       4.4278     -0.00000
    362       4.4312     -0.00000
    363       4.4713     -0.00000
    364       4.4732     -0.00000
    365       4.5638     -0.00000
    366       4.6222     -0.00000
    367       4.7433     -0.00000
    368       4.7440     -0.00000
    369       4.7476     -0.00000
    370       4.7519     -0.00000
    371       4.7867     -0.00000
    372       4.8446     -0.00000
    373       4.8452     -0.00000
    374       4.9055     -0.00000
    375       4.9516     -0.00000
    376       4.9538     -0.00000
    377       4.9564     -0.00000
    378       4.9576     -0.00000
    379       4.9843     -0.00000
    380       4.9849     -0.00000
    381       5.0718     -0.00000
    382       5.0727     -0.00000
    383       5.0912     -0.00000
    384       5.0924     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3618      2.00000
      2     -19.3599      2.00000
      3     -19.3532      2.00000
      4     -19.3526      2.00000
      5     -19.3412      2.00000
      6     -19.3401      2.00000
      7     -19.3365      2.00000
      8     -19.3349      2.00000
      9     -19.3319      2.00000
     10     -19.3274      2.00000
     11     -19.3240      2.00000
     12     -19.3195      2.00000
     13     -18.7199      2.00000
     14     -18.7036      2.00000
     15     -18.6942      2.00000
     16     -18.6935      2.00000
     17     -18.6820      2.00000
     18     -18.6801      2.00000
     19     -18.6799      2.00000
     20     -18.6784      2.00000
     21     -18.6691      2.00000
     22     -18.6679      2.00000
     23     -18.6548      2.00000
     24     -18.6535      2.00000
     25     -15.3991      2.00000
     26     -15.1531      2.00000
     27     -10.5123      2.00000
     28     -10.4575      2.00000
     29      -9.6903      2.00000
     30      -9.6887      2.00000
     31      -9.3620      2.00000
     32      -9.3599      2.00000
     33      -9.2501      2.00000
     34      -9.2493      2.00000
     35      -9.2489      2.00000
     36      -9.2477      2.00000
     37      -8.9597      2.00000
     38      -8.9594      2.00000
     39      -8.9585      2.00000
     40      -8.9560      2.00000
     41      -8.9396      2.00000
     42      -8.9375      2.00000
     43      -8.7885      2.00000
     44      -8.6228      2.00000
     45      -8.6195      2.00000
     46      -8.6173      2.00000
     47      -8.6145      2.00000
     48      -8.4697      2.00000
     49      -8.4648      2.00000
     50      -8.2716      2.00000
     51      -8.2693      2.00000
     52      -8.2656      2.00000
     53      -8.2622      2.00000
     54      -8.1371      2.00000
     55      -7.9972      2.00000
     56      -7.9966      2.00000
     57      -7.9958      2.00000
     58      -7.9949      2.00000
     59      -7.9402      2.00000
     60      -7.9394      2.00000
     61      -7.9375      2.00000
     62      -7.9361      2.00000
     63      -7.9144      2.00000
     64      -7.9105      2.00000
     65      -7.6750      2.00000
     66      -7.6740      2.00000
     67      -7.6734      2.00000
     68      -7.6729      2.00000
     69      -7.6464      2.00000
     70      -7.6439      2.00000
     71      -7.6417      2.00000
     72      -7.6413      2.00000
     73      -7.2837      2.00000
     74      -7.2761      2.00000
     75      -7.2737      2.00000
     76      -7.2709      2.00000
     77      -7.2454      2.00000
     78      -7.2418      2.00000
     79      -7.2334      2.00000
     80      -7.2307      2.00000
     81      -7.2272      2.00000
     82      -7.2251      2.00000
     83      -7.2184      2.00000
     84      -7.2183      2.00000
     85      -7.2165      2.00000
     86      -7.2137      2.00000
     87      -6.5180      2.00000
     88      -6.5164      2.00000
     89      -6.5111      2.00000
     90      -6.5088      2.00000
     91      -6.0923      2.00000
     92      -6.0876      2.00000
     93      -6.0805      2.00000
     94      -6.0791      2.00000
     95      -6.0651      2.00000
     96      -6.0606      2.00000
     97      -6.0308      2.00000
     98      -6.0029      2.00000
     99      -5.9980      2.00000
    100      -5.9889      2.00000
    101      -5.9876      2.00000
    102      -5.9071      2.00000
    103      -5.9053      2.00000
    104      -5.4641      2.00000
    105      -5.4565      2.00000
    106      -5.3097      2.00000
    107      -5.3014      2.00000
    108      -5.3007      2.00000
    109      -5.2920      2.00000
    110      -4.9754      2.00000
    111      -4.9740      2.00000
    112      -4.9723      2.00000
    113      -4.9714      2.00000
    114      -4.8447      2.00000
    115      -4.8326      2.00000
    116      -4.7954      2.00000
    117      -4.7931      2.00000
    118      -4.7877      2.00000
    119      -4.7874      2.00000
    120      -4.6623      2.00000
    121      -4.5296      2.00000
    122      -4.5287      2.00000
    123      -4.5250      2.00000
    124      -4.5241      2.00000
    125      -4.3086      2.00000
    126      -4.3054      2.00000
    127      -4.3038      2.00000
    128      -4.3019      2.00000
    129      -4.2775      2.00000
    130      -4.2650      2.00000
    131      -4.2378      2.00000
    132      -4.2143      2.00000
    133      -4.2124      2.00000
    134      -4.2123      2.00000
    135      -4.2092      2.00000
    136      -4.0696      2.00000
    137      -3.9456      2.00000
    138      -3.9188      2.00000
    139      -3.9168      2.00000
    140      -3.9099      2.00000
    141      -3.9087      2.00000
    142      -3.8743      2.00000
    143      -3.6344      2.00000
    144      -3.6275      2.00000
    145      -3.5526      2.00000
    146      -3.5503      2.00000
    147      -3.5458      2.00000
    148      -3.5446      2.00000
    149      -3.2840      2.00000
    150      -3.2816      2.00000
    151      -3.2801      2.00000
    152      -3.2779      2.00000
    153      -3.1954      2.00000
    154      -3.1904      2.00000
    155      -3.1744      2.00000
    156      -3.1702      2.00000
    157      -3.1370      2.00000
    158      -3.0813      2.00000
    159      -3.0792      2.00000
    160      -3.0744      2.00000
    161      -3.0701      2.00000
    162      -2.9732      2.00000
    163      -2.9725      2.00000
    164      -2.9703      2.00000
    165      -2.9701      2.00000
    166      -2.9346      2.00000
    167      -2.9324      2.00000
    168      -2.9319      2.00000
    169      -2.9294      2.00000
    170      -2.8811      2.00000
    171      -2.8808      2.00000
    172      -2.8801      2.00000
    173      -2.8798      2.00000
    174      -2.8538      2.00000
    175      -2.8511      2.00000
    176      -2.7474      2.00000
    177      -2.7422      2.00000
    178      -2.7166      2.00000
    179      -2.7116      2.00000
    180      -2.5927      2.00000
    181      -2.5924      2.00000
    182      -2.4749      2.00000
    183      -2.4376      2.00000
    184      -2.4231      2.00000
    185      -2.4166      2.00000
    186      -2.3241      2.00000
    187      -2.3229      2.00000
    188      -2.3184      2.00000
    189      -2.3173      2.00000
    190      -2.3031      2.00000
    191      -2.3015      2.00000
    192      -2.2989      2.00000
    193      -2.2984      2.00000
    194      -2.1554      2.00000
    195      -2.1530      2.00000
    196      -2.1503      2.00000
    197      -2.1474      2.00000
    198      -2.1335      2.00000
    199      -2.1265      2.00000
    200      -2.1250      2.00000
    201      -2.1237      2.00000
    202      -2.1220      2.00000
    203      -2.1215      2.00000
    204      -2.1187      2.00000
    205      -2.1183      2.00000
    206      -2.0334      2.00000
    207      -2.0246      2.00000
    208      -2.0158      2.00000
    209      -1.9094      2.00000
    210      -1.9085      2.00000
    211      -1.8986      2.00000
    212      -1.8647      2.00000
    213      -1.8633      2.00000
    214      -1.8619      2.00000
    215      -1.8611      2.00000
    216      -1.7138      2.00000
    217      -1.7119      2.00000
    218      -1.7112      2.00000
    219      -1.7091      2.00000
    220      -1.6403      2.00000
    221      -1.6380      2.00000
    222      -1.6091      2.00000
    223      -1.6086      2.00000
    224      -1.6078      2.00000
    225      -1.6068      2.00000
    226      -1.6060      2.00000
    227      -1.6007      2.00000
    228      -1.5048      2.00000
    229      -1.4993      2.00000
    230      -1.4981      2.00000
    231      -1.4976      2.00000
    232      -1.4969      2.00000
    233      -1.3727      2.00000
    234      -1.2924      2.00000
    235      -1.2871      2.00000
    236      -1.1887      2.00000
    237      -1.1881      2.00000
    238      -1.1870      2.00000
    239      -1.1862      2.00000
    240      -1.1181      2.00000
    241      -1.1165      2.00000
    242      -1.0081      2.00000
    243      -1.0035      2.00000
    244      -0.9985      2.00000
    245      -0.9953      2.00000
    246      -0.9605      2.00000
    247      -0.9585      2.00000
    248      -0.9570      2.00000
    249      -0.9543      2.00000
    250      -0.9514      2.00000
    251      -0.9494      2.00000
    252      -0.8951      2.00000
    253      -0.6228      2.00000
    254      -0.6212      2.00000
    255      -0.5564      2.00000
    256      -0.5561      2.00000
    257      -0.5551      2.00000
    258      -0.5542      2.00000
    259      -0.5154      2.00000
    260      -0.5138      2.00000
    261      -0.5100      2.00000
    262      -0.5086      2.00000
    263      -0.4876      2.00000
    264      -0.4869      2.00000
    265      -0.4865      2.00000
    266      -0.4856      2.00000
    267      -0.3678      2.00000
    268      -0.3653      2.00000
    269      -0.2389      2.00000
    270      -0.2377      2.00000
    271      -0.2366      2.00000
    272      -0.2350      2.00000
    273      -0.1428      2.00000
    274      -0.1389      2.00000
    275      -0.0834      2.00000
    276      -0.0791      2.00000
    277      -0.0496      2.00000
    278      -0.0474      2.00000
    279       0.0288      2.00000
    280       0.0308      2.00000
    281       0.0339      2.00000
    282       0.0368      2.00000
    283       0.1187      2.00000
    284       0.1200      2.00000
    285       0.1219      2.00000
    286       0.1236      2.00000
    287       0.4386      2.00000
    288       0.4394      2.00000
    289       0.4414      2.00000
    290       0.4420      2.00000
    291       0.6158      2.00000
    292       0.6166      2.00000
    293       0.6171      2.00000
    294       0.6183      2.00000
    295       0.6544      2.00000
    296       0.6619      2.00000
    297       1.7262      2.00070
    298       2.1109      1.99336
    299       2.5179     -0.07082
    300       2.5210     -0.07092
    301       2.7829     -0.00200
    302       2.7835     -0.00197
    303       3.0258     -0.00000
    304       3.0285     -0.00000
    305       3.3188     -0.00000
    306       3.3264     -0.00000
    307       3.3416     -0.00000
    308       3.3425     -0.00000
    309       3.3434     -0.00000
    310       3.3441     -0.00000
    311       3.4375     -0.00000
    312       3.4379     -0.00000
    313       3.4388     -0.00000
    314       3.4394     -0.00000
    315       3.6448     -0.00000
    316       3.6488     -0.00000
    317       3.6699     -0.00000
    318       3.6709     -0.00000
    319       3.6741     -0.00000
    320       3.6743     -0.00000
    321       3.6946     -0.00000
    322       3.6982     -0.00000
    323       3.7054     -0.00000
    324       3.7080     -0.00000
    325       3.7842     -0.00000
    326       3.7893     -0.00000
    327       3.7898     -0.00000
    328       3.7952     -0.00000
    329       4.0817     -0.00000
    330       4.0828     -0.00000
    331       4.0855     -0.00000
    332       4.0871     -0.00000
    333       4.1170     -0.00000
    334       4.1229     -0.00000
    335       4.2273     -0.00000
    336       4.2294     -0.00000
    337       4.2392     -0.00000
    338       4.2411     -0.00000
    339       4.4005     -0.00000
    340       4.4035     -0.00000
    341       4.4041     -0.00000
    342       4.4077     -0.00000
    343       4.5039     -0.00000
    344       4.5057     -0.00000
    345       4.5070     -0.00000
    346       4.5074     -0.00000
    347       4.5081     -0.00000
    348       4.5115     -0.00000
    349       4.5539     -0.00000
    350       4.5551     -0.00000
    351       4.5572     -0.00000
    352       4.5600     -0.00000
    353       4.5853     -0.00000
    354       4.5995     -0.00000
    355       4.8362     -0.00000
    356       4.8369     -0.00000
    357       4.8438     -0.00000
    358       4.8446     -0.00000
    359       4.9673     -0.00000
    360       4.9696     -0.00000
    361       5.0065     -0.00000
    362       5.0071     -0.00000
    363       5.0080     -0.00000
    364       5.0085     -0.00000
    365       5.0120     -0.00000
    366       5.0154     -0.00000
    367       5.1298     -0.00000
    368       5.1322     -0.00000
    369       5.1399     -0.00000
    370       5.1403     -0.00000
    371       5.1563     -0.00000
    372       5.1675     -0.00000
    373       5.3183     -0.00000
    374       5.3281     -0.00000
    375       5.3767     -0.00000
    376       5.3779     -0.00000
    377       5.3783     -0.00000
    378       5.3795     -0.00000
    379       5.4334     -0.00000
    380       5.4346     -0.00000
    381       5.4370     -0.00000
    382       5.4378     -0.00000
    383       5.6633     -0.00000
    384       5.6731     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.413  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.413  36.860  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
 -0.000  -0.000   0.000   4.255  -0.000   0.000   7.933  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.933  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.003  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.002  -0.001   0.000   0.000  -0.000  -0.000
  0.001   0.002   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000  -0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23355.17823-33428.16056 23744.96884    58.79959   -47.38856    99.81550
  Hartree 30226.87223-24261.65108 29506.12146    35.66787   -44.87850    69.55914
  E(xc)   -2173.24882 -2176.66219 -2170.25701     0.08633     0.00561     0.07828
  Local  -61004.82116 50184.06671-60587.20001   -91.22596    92.68872  -167.02919
  n-local  2961.69623  2969.26368  2979.61298     0.74007     0.25869     0.93254
  augment  -398.10762  -385.15055  -397.45654    -0.15102    -0.03610    -0.09697
  Kinetic  6763.92307  6810.86263  6608.40351    -3.98669    -0.18897    -3.21982
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -6.1568363    -25.0803585    -53.4557585     -0.0698049      0.4608849      0.0394739
  in kB       -2.7309656    -11.1248038    -23.7111772     -0.0309631      0.2044331      0.0175093
  external PRESSURE =     -12.5223155 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.732E-02 0.276E+02 0.169E+01   0.949E-02 -.276E+02 -.170E+01   -.371E-02 -.593E-01 0.508E-01   0.163E-04 -.111E-02 0.771E-04
   -.156E-01 -.162E+02 0.168E+01   0.192E-01 0.161E+02 -.167E+01   -.384E-02 0.600E-01 -.559E-01   0.922E-05 0.107E-02 0.131E-03
   0.376E-01 0.275E+02 0.164E+01   -.328E-01 -.274E+02 -.160E+01   -.550E-02 -.603E-01 -.722E-01   -.359E-04 -.983E-03 0.450E-04
   0.289E-01 -.165E+02 0.797E+00   -.251E-01 0.165E+02 -.825E+00   -.452E-02 0.633E-01 0.641E-01   -.352E-04 0.100E-02 0.617E-04
   0.184E+01 -.147E+03 -.357E+02   -.186E+01 0.146E+03 0.372E+02   0.520E-01 0.139E+01 -.139E+01   -.343E-03 -.219E-02 0.204E-02
   0.299E+01 0.161E+03 0.575E+02   -.298E+01 -.160E+03 -.590E+02   0.278E-02 -.131E+01 0.144E+01   -.570E-03 0.514E-02 -.183E-02
   0.248E+01 -.141E+03 0.655E+02   -.253E+01 0.140E+03 -.669E+02   0.570E-01 0.145E+01 0.131E+01   -.243E-03 -.124E-02 0.587E-06
   0.228E+01 0.165E+03 -.477E+02   -.238E+01 -.163E+03 0.491E+02   0.105E+00 -.142E+01 -.132E+01   -.147E-03 0.393E-02 0.571E-03
   0.233E+00 0.108E+03 0.697E+01   -.218E+00 -.108E+03 -.735E+01   -.960E-02 0.393E+00 0.391E+00   -.138E-03 0.804E-03 -.298E-03
   0.260E-01 -.997E+02 0.337E+01   -.147E-01 0.100E+03 -.294E+01   0.120E-02 -.373E+00 -.448E+00   -.101E-03 -.278E-03 0.298E-03
   0.660E+00 0.105E+03 0.173E+01   -.624E+00 -.105E+03 -.124E+01   -.320E-01 0.420E+00 -.516E+00   -.259E-04 0.394E-03 0.284E-03
   0.487E+00 -.102E+03 0.502E+01   -.469E+00 0.102E+03 -.552E+01   -.213E-01 -.348E+00 0.521E+00   -.121E-03 -.103E-04 -.328E-03
   -.116E+00 -.588E+02 0.382E+01   0.103E+00 0.587E+02 -.370E+01   0.571E-02 0.189E+00 -.103E+00   0.411E-04 0.224E-02 -.361E-03
   -.110E+00 0.715E+02 0.145E+01   0.922E-01 -.714E+02 -.160E+01   0.628E-02 -.242E+00 0.149E+00   0.242E-04 -.223E-02 0.424E-03
   0.231E-01 -.571E+02 0.331E+01   -.358E-01 0.570E+02 -.336E+01   0.415E-02 0.122E+00 0.336E-01   -.630E-04 0.211E-02 0.340E-03
   0.248E-01 0.719E+02 0.114E+01   -.341E-01 -.718E+02 -.104E+01   0.162E-02 -.186E+00 -.928E-01   -.606E-04 -.213E-02 -.104E-03
   -.164E-01 0.274E+02 -.736E+00   0.171E-01 -.273E+02 0.718E+00   -.270E-02 -.537E-01 0.596E-01   0.109E-04 -.984E-03 -.184E-03
   -.160E-01 -.143E+02 0.238E+00   0.185E-01 0.143E+02 -.219E+00   -.360E-02 0.659E-01 -.576E-01   0.199E-04 0.109E-02 -.612E-04
   0.155E-02 0.274E+02 -.136E+01   0.474E-03 -.274E+02 0.138E+01   -.319E-02 -.608E-01 -.600E-01   -.327E-04 -.955E-03 -.106E-03
   0.269E-01 -.145E+02 0.118E+01   -.229E-01 0.145E+02 -.121E+01   -.427E-02 0.599E-01 0.676E-01   -.167E-04 0.990E-03 -.371E-04
   0.895E+00 -.132E+03 -.580E+02   -.885E+00 0.130E+03 0.594E+02   0.480E-02 0.142E+01 -.134E+01   -.121E-03 -.509E-03 0.188E-03
   0.258E+01 0.149E+03 0.530E+02   -.256E+01 -.147E+03 -.543E+02   0.555E-02 -.139E+01 0.132E+01   -.430E-03 0.170E-02 -.788E-03
   0.204E+01 -.140E+03 0.405E+02   -.207E+01 0.138E+03 -.418E+02   0.391E-01 0.142E+01 0.131E+01   -.299E-04 -.985E-03 -.836E-03
   0.251E+01 0.151E+03 -.474E+02   -.257E+01 -.150E+03 0.487E+02   0.660E-01 -.147E+01 -.130E+01   -.565E-04 0.162E-02 0.838E-03
   0.891E-01 0.103E+03 0.685E+00   -.804E-01 -.104E+03 -.112E+01   0.229E-02 0.389E+00 0.457E+00   -.681E-04 0.195E-03 -.422E-03
   -.176E+00 -.884E+02 -.188E+01   0.200E+00 0.888E+02 0.232E+01   -.931E-02 -.365E+00 -.457E+00   -.210E-05 0.707E-03 0.632E-03
   0.229E+00 0.105E+03 -.593E+01   -.214E+00 -.105E+03 0.641E+01   -.932E-02 0.401E+00 -.504E+00   -.143E-03 0.103E-03 0.326E-03
   0.416E+00 -.898E+02 0.636E+01   -.384E+00 0.901E+02 -.686E+01   -.315E-01 -.369E+00 0.492E+00   -.365E-04 0.508E-03 0.514E-04
   -.136E+00 -.555E+02 -.130E+01   0.124E+00 0.554E+02 0.141E+01   0.157E-02 0.163E+00 -.853E-01   0.215E-04 0.254E-02 -.301E-03
   -.736E-01 0.687E+02 0.468E-01   0.645E-01 -.686E+02 -.157E+00   0.927E-03 -.164E+00 0.101E+00   0.108E-05 -.221E-02 0.287E-03
   -.297E-01 -.565E+02 -.303E+01   0.162E-01 0.564E+02 0.296E+01   0.513E-02 0.115E+00 0.501E-01   -.354E-04 0.253E-02 0.183E-03
   -.373E-01 0.690E+02 0.155E+01   0.157E-01 -.689E+02 -.147E+01   0.564E-02 -.144E+00 -.711E-01   -.701E-04 -.194E-02 -.328E-03
   -.130E-01 0.277E+02 -.104E+01   0.159E-01 -.277E+02 0.102E+01   -.361E-02 -.683E-01 0.682E-01   -.319E-05 -.110E-02 0.105E-03
   -.229E-01 -.160E+02 -.186E+01   0.234E-01 0.159E+02 0.188E+01   -.135E-02 0.561E-01 -.649E-01   0.634E-05 0.123E-02 -.584E-04
   0.198E-01 0.277E+02 -.132E+00   -.180E-01 -.277E+02 0.160E+00   -.353E-02 -.514E-01 -.702E-01   -.373E-05 -.107E-02 0.166E-03
   0.450E-02 -.154E+02 -.210E+01   -.312E-02 0.154E+02 0.208E+01   -.250E-02 0.657E-01 0.679E-01   -.741E-05 0.122E-02 -.123E-03
   0.279E+01 -.159E+03 -.614E+02   -.277E+01 0.158E+03 0.627E+02   0.119E-02 0.153E+01 -.133E+01   0.152E-04 -.156E-02 -.276E-04
   0.245E+01 0.163E+03 0.439E+02   -.246E+01 -.161E+03 -.453E+02   0.179E-01 -.149E+01 0.137E+01   0.250E-03 0.187E-02 -.413E-03
   0.275E+01 -.161E+03 0.509E+02   -.279E+01 0.160E+03 -.523E+02   0.472E-01 0.149E+01 0.134E+01   0.113E-03 -.187E-02 -.984E-03
   0.259E+01 0.158E+03 -.615E+02   -.259E+01 -.157E+03 0.628E+02   0.139E-01 -.147E+01 -.131E+01   0.266E-04 0.155E-02 0.502E-03
   0.169E+00 0.110E+03 0.139E+00   -.146E+00 -.111E+03 -.572E+00   -.116E-01 0.390E+00 0.452E+00   -.107E-04 0.627E-04 -.402E-03
   -.105E-01 -.979E+02 -.902E+01   0.175E-01 0.983E+02 0.948E+01   -.393E-02 -.423E+00 -.476E+00   0.141E-04 0.264E-03 0.635E-04
   0.395E+00 0.111E+03 -.258E+01   -.368E+00 -.111E+03 0.305E+01   -.249E-01 0.430E+00 -.469E+00   -.105E-03 0.272E-03 0.117E-03
   0.173E+00 -.949E+02 -.476E+01   -.159E+00 0.952E+02 0.427E+01   -.187E-01 -.357E+00 0.505E+00   -.416E-04 0.519E-03 -.487E-03
   -.100E+00 -.610E+02 -.192E+01   0.866E-01 0.609E+02 0.201E+01   0.643E-02 0.157E+00 -.750E-01   -.260E-04 0.250E-02 -.420E-03
   -.976E-01 0.711E+02 -.241E+01   0.824E-01 -.710E+02 0.230E+01   0.591E-02 -.171E+00 0.957E-01   -.322E-04 -.242E-02 0.371E-03
   0.168E-01 -.614E+02 -.383E+00   -.261E-01 0.613E+02 0.316E+00   0.331E-03 0.115E+00 0.299E-01   -.209E-05 0.221E-02 0.159E-03
   -.320E-01 0.703E+02 -.218E+01   0.216E-01 -.701E+02 0.227E+01   0.297E-02 -.158E+00 -.652E-01   -.479E-04 -.223E-02 -.274E-03
   0.768E-02 0.275E+02 0.166E+01   -.712E-02 -.275E+02 -.170E+01   -.262E-02 -.466E-01 0.691E-01   -.148E-04 -.103E-02 0.861E-04
   0.190E-01 -.161E+02 0.171E+01   -.184E-01 0.161E+02 -.167E+01   -.224E-02 0.594E-01 -.712E-01   -.245E-05 0.897E-03 0.902E-04
   -.376E-01 0.275E+02 0.162E+01   0.359E-01 -.274E+02 -.160E+01   -.100E-02 -.600E-01 -.642E-01   0.388E-04 -.104E-02 0.359E-04
   -.273E-01 -.165E+02 0.807E+00   0.259E-01 0.165E+02 -.827E+00   -.898E-03 0.661E-01 0.593E-01   0.411E-04 0.103E-02 0.606E-04
   0.341E+01 -.149E+03 -.382E+02   -.345E+01 0.147E+03 0.395E+02   0.417E-01 0.152E+01 -.124E+01   0.283E-03 -.921E-04 0.503E-03
   0.272E+01 0.163E+03 0.605E+02   -.275E+01 -.161E+03 -.617E+02   0.134E-01 -.145E+01 0.121E+01   0.159E-03 0.265E-02 -.155E-03
   0.369E+01 -.139E+03 0.668E+02   -.359E+01 0.137E+03 -.682E+02   -.881E-01 0.139E+01 0.127E+01   0.589E-03 0.162E-02 0.185E-02
   0.317E+01 0.165E+03 -.483E+02   -.309E+01 -.164E+03 0.497E+02   -.751E-01 -.138E+01 -.126E+01   0.143E-03 0.288E-02 0.327E-03
   0.392E+00 0.107E+03 0.666E+01   -.355E+00 -.107E+03 -.714E+01   -.521E-01 0.442E+00 0.471E+00   0.727E-04 0.474E-03 -.289E-03
   0.441E+00 -.988E+02 0.349E+01   -.406E+00 0.992E+02 -.299E+01   -.488E-01 -.429E+00 -.501E+00   0.592E-04 0.333E-04 0.281E-03
   -.958E-01 0.105E+03 0.138E+01   0.109E+00 -.105E+03 -.943E+00   -.101E-01 0.406E+00 -.469E+00   0.132E-03 0.197E-03 0.289E-03
   -.962E-01 -.102E+03 0.533E+01   0.103E+00 0.102E+03 -.580E+01   -.481E-02 -.322E+00 0.504E+00   0.246E-03 0.126E-05 -.333E-03
   0.764E-01 -.587E+02 0.362E+01   -.790E-01 0.586E+02 -.356E+01   -.143E-02 0.151E+00 -.560E-01   -.117E-04 0.206E-02 -.642E-04
   -.994E-02 0.713E+02 0.178E+01   -.255E-03 -.711E+02 -.185E+01   0.314E-02 -.158E+00 0.696E-01   -.125E-04 -.209E-02 0.251E-03
   -.605E-01 -.569E+02 0.326E+01   0.571E-01 0.568E+02 -.334E+01   -.108E-03 0.114E+00 0.462E-01   0.514E-04 0.208E-02 0.342E-03
   -.810E-01 0.718E+02 0.110E+01   0.809E-01 -.717E+02 -.100E+01   -.456E-02 -.161E+00 -.858E-01   0.544E-04 -.218E-02 -.254E-03
   0.167E-01 0.274E+02 -.753E+00   -.158E-01 -.273E+02 0.723E+00   -.371E-02 -.629E-01 0.641E-01   -.403E-05 -.886E-03 -.171E-03
   0.175E-01 -.143E+02 0.248E+00   -.176E-01 0.142E+02 -.212E+00   -.187E-02 0.550E-01 -.673E-01   -.187E-04 0.108E-02 -.711E-04
   0.230E-02 0.274E+02 -.136E+01   0.848E-03 -.274E+02 0.138E+01   -.458E-02 -.600E-01 -.602E-01   0.401E-04 -.963E-03 -.116E-03
   -.232E-01 -.145E+02 0.120E+01   0.236E-01 0.145E+02 -.121E+01   -.205E-02 0.649E-01 0.590E-01   0.165E-04 0.996E-03 -.436E-05
   0.493E+01 -.134E+03 -.594E+02   -.493E+01 0.133E+03 0.607E+02   -.737E-02 0.144E+01 -.123E+01   -.272E-04 -.775E-03 0.695E-03
   0.292E+01 0.150E+03 0.534E+02   -.293E+01 -.149E+03 -.547E+02   0.688E-02 -.146E+01 0.129E+01   0.325E-03 0.506E-03 -.374E-04
   0.368E+01 -.136E+03 0.395E+02   -.368E+01 0.134E+03 -.409E+02   0.437E-02 0.141E+01 0.130E+01   0.254E-03 -.578E-03 -.643E-03
   0.291E+01 0.151E+03 -.476E+02   -.289E+01 -.149E+03 0.489E+02   -.173E-01 -.137E+01 -.120E+01   0.536E-03 -.294E-03 -.639E-03
   0.391E+00 0.103E+03 0.626E+00   -.359E+00 -.104E+03 -.110E+01   -.388E-01 0.408E+00 0.476E+00   0.507E-04 0.139E-03 -.399E-03
   0.583E+00 -.881E+02 -.167E+01   -.573E+00 0.884E+02 0.218E+01   -.263E-01 -.390E+00 -.514E+00   -.265E-04 0.481E-03 0.609E-03
   0.297E+00 0.105E+03 -.613E+01   -.266E+00 -.105E+03 0.658E+01   -.348E-01 0.360E+00 -.475E+00   0.265E-03 0.791E-04 0.308E-03
   0.946E-01 -.893E+02 0.680E+01   -.809E-01 0.896E+02 -.726E+01   -.189E-01 -.343E+00 0.478E+00   0.797E-04 0.553E-03 0.165E-03
   0.105E+00 -.554E+02 -.152E+01   -.103E+00 0.553E+02 0.158E+01   -.274E-02 0.984E-01 -.323E-01   -.208E-04 0.248E-02 -.274E-03
   0.291E-01 0.688E+02 0.137E-01   -.267E-01 -.687E+02 -.102E+00   -.618E-02 -.171E+00 0.882E-01   0.366E-04 -.205E-02 0.125E-03
   -.472E-01 -.563E+02 -.299E+01   0.371E-01 0.562E+02 0.292E+01   0.283E-02 0.954E-01 0.440E-01   0.395E-04 0.254E-02 0.243E-03
   -.941E-01 0.690E+02 0.161E+01   0.854E-01 -.689E+02 -.150E+01   0.503E-02 -.142E+00 -.816E-01   0.676E-04 -.203E-02 -.372E-03
   0.164E-01 0.277E+02 -.104E+01   -.145E-01 -.276E+02 0.101E+01   -.381E-02 -.636E-01 0.742E-01   0.600E-05 -.105E-02 0.997E-04
   0.249E-01 -.160E+02 -.184E+01   -.220E-01 0.159E+02 0.187E+01   -.429E-02 0.603E-01 -.683E-01   -.742E-05 0.120E-02 -.292E-04
   -.197E-01 0.277E+02 -.138E+00   0.196E-01 -.277E+02 0.161E+00   -.277E-02 -.495E-01 -.687E-01   -.475E-06 -.114E-02 0.164E-03
   -.320E-02 -.154E+02 -.210E+01   0.469E-02 0.153E+02 0.208E+01   -.300E-02 0.591E-01 0.704E-01   0.616E-05 0.125E-02 -.119E-03
   0.296E+01 -.160E+03 -.614E+02   -.298E+01 0.158E+03 0.627E+02   0.967E-02 0.152E+01 -.129E+01   0.134E-03 -.106E-02 -.230E-03
   0.250E+01 0.163E+03 0.446E+02   -.254E+01 -.161E+03 -.460E+02   0.304E-01 -.147E+01 0.128E+01   -.628E-04 0.219E-02 -.846E-03
   0.268E+01 -.162E+03 0.514E+02   -.269E+01 0.160E+03 -.527E+02   0.177E-01 0.145E+01 0.128E+01   0.311E-03 -.112E-02 -.300E-03
   0.283E+01 0.158E+03 -.620E+02   -.283E+01 -.156E+03 0.633E+02   0.703E-02 -.145E+01 -.129E+01   0.357E-03 0.126E-02 -.107E-04
   0.351E+00 0.110E+03 -.132E-01   -.326E+00 -.110E+03 -.455E+00   -.373E-01 0.397E+00 0.478E+00   0.777E-04 0.116E-03 -.381E-03
   0.500E+00 -.980E+02 -.885E+01   -.466E+00 0.983E+02 0.934E+01   -.380E-01 -.420E+00 -.499E+00   -.644E-05 0.265E-03 0.259E-04
   0.103E+00 0.111E+03 -.275E+01   -.896E-01 -.111E+03 0.320E+01   -.161E-01 0.406E+00 -.453E+00   0.733E-04 0.506E-03 0.747E-04
   0.300E+00 -.943E+02 -.487E+01   -.272E+00 0.946E+02 0.441E+01   -.329E-01 -.326E+00 0.479E+00   0.568E-04 0.440E-03 -.498E-03
   0.250E-01 -.610E+02 -.193E+01   -.359E-01 0.609E+02 0.200E+01   0.244E-02 0.146E+00 -.561E-01   -.164E-04 0.239E-02 -.367E-03
   0.279E-01 0.710E+02 -.228E+01   -.311E-01 -.709E+02 0.219E+01   -.108E-02 -.138E+00 0.648E-01   0.836E-05 -.228E-02 0.346E-03
   -.479E-01 -.613E+02 -.333E+00   0.479E-01 0.612E+02 0.267E+00   -.838E-03 0.830E-01 0.114E-01   0.726E-04 0.233E-02 0.250E-03
   -.282E-01 0.701E+02 -.224E+01   0.218E-01 -.700E+02 0.233E+01   0.478E-03 -.127E+00 -.498E-01   0.115E-03 -.230E-02 -.295E-03
   -.116E+03 -.708E+02 0.101E+02   0.118E+03 0.707E+02 -.105E+02   -.226E+01 0.468E-01 0.651E+00   -.181E-02 0.484E-03 0.226E-02
   -.287E+02 0.525E+03 0.698E+02   0.535E+02 -.546E+03 -.767E+02   -.247E+02 0.201E+02 0.689E+01   -.553E-02 0.639E-02 0.531E-02
   -.264E+02 0.541E+03 -.473E+02   0.504E+02 -.561E+03 0.535E+02   -.241E+02 0.202E+02 -.630E+01   -.478E-02 0.647E-02 -.355E-02
   -.293E+02 0.497E+03 0.412E+02   0.534E+02 -.518E+03 -.474E+02   -.241E+02 0.203E+02 0.621E+01   -.323E-02 0.272E-02 -.202E-02
   -.254E+02 0.508E+03 -.308E+02   0.494E+02 -.528E+03 0.373E+02   -.240E+02 0.200E+02 -.651E+01   0.149E-02 0.272E-02 0.176E-02
   -.278E+02 0.536E+03 0.354E+02   0.522E+02 -.557E+03 -.417E+02   -.243E+02 0.202E+02 0.618E+01   0.546E-02 0.802E-02 -.420E-02
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   0.635E+02 -.113E+02 0.310E+02   -.688E+02 0.116E+02 -.321E+02   0.529E+01 -.234E+00 0.115E+01   0.419E-03 -.605E-03 0.134E-02
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   -.196E+02 -.968E+02 -.221E+02   0.214E+02 0.970E+02 0.129E+02   -.170E+01 -.172E+00 0.897E+01   -.333E-02 0.298E-03 -.110E-01
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   0.117E+02 -.109E+03 -.130E+03   -.121E+02 0.111E+03 0.132E+03   0.414E+00 -.266E+01 -.230E+01   0.180E-02 -.409E-02 -.997E-02
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   0.311E+02 -.101E+03 0.112E+03   -.320E+02 0.104E+03 -.114E+03   0.889E+00 -.282E+01 0.191E+01   0.702E-03 -.202E-02 0.735E-02
   0.486E+02 -.378E+02 0.124E+03   -.499E+02 0.352E+02 -.126E+03   0.124E+01 0.255E+01 0.207E+01   0.791E-03 0.167E-02 0.708E-02
 -----------------------------------------------------------------------------------------------
   0.453E+03 0.511E+00 -.192E+01   0.135E-12 0.128E-12 -.497E-12   -.453E+03 -.392E+00 0.200E+01   0.340E-01 0.454E-01 -.133E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001764     -0.009474      0.044783
      0.00000     12.39458      3.05075        -0.000504      0.018237     -0.044323
      1.93346     10.46111      5.78509        -0.001039     -0.016255     -0.038950
      1.93346     12.39458      1.68358        -0.001005      0.018329      0.036128
      0.01453     18.26433      4.40695         0.028333     -0.013363      0.032028
      0.01418      4.58388      3.05497         0.009032      0.041905     -0.050562
      1.95219     18.25021      5.79464         0.003473      0.025339     -0.032260
      1.95084      4.59726      1.66971         0.012234     -0.024658      0.041811
     -0.01006      6.56750      4.40087         0.005302      0.055140      0.007129
     -0.00510     16.27963      3.06518         0.012152     -0.040525     -0.013922
      1.92362      6.57606      5.80107         0.003637      0.056381     -0.026574
      1.92957     16.27567      1.66646        -0.003676     -0.039963      0.020652
      0.00000     14.32804      4.41792        -0.007993      0.048051      0.010559
      0.00000      8.52765      3.05075        -0.011828     -0.074820     -0.001335
      1.93346     14.32804      5.78509        -0.008840      0.014173     -0.021630
      1.93346      8.52765      1.68358        -0.007972     -0.040637      0.002846
      0.00000     10.46111      9.88659        -0.002196     -0.018745      0.041042
      0.00000     12.39458      8.51942        -0.001407      0.018725     -0.039736
      1.93346     10.46111     11.25376        -0.001437     -0.017491     -0.034026
      1.93346     12.39458      7.15225        -0.000573      0.016081      0.034051
      0.01294     18.26900      9.86791         0.014092     -0.013732      0.048398
      0.01205      4.59026      8.53434         0.026416      0.019428     -0.054998
      1.94746     18.26106     11.26015         0.014302     -0.001451     -0.028853
      1.94657      4.59749      7.14367         0.007323      0.017870      0.052497
     -0.00644      6.57574      9.87030         0.010717      0.051076      0.017412
     -0.00564     16.27893      8.53606         0.014924     -0.032133     -0.014719
      1.92797      6.57700     11.26902         0.004847      0.049739     -0.024009
      1.93032     16.27271      7.14143        -0.000051     -0.042018     -0.006344
      0.00000     14.32804      9.88659        -0.010695      0.029008      0.022820
      0.00000      8.52765      8.51942        -0.008420     -0.032084     -0.009077
      1.93346     14.32804     11.25376        -0.008652      0.017881     -0.021806
      1.93346      8.52765      7.15225        -0.016318     -0.026315      0.011098
      0.00000     10.46111     15.35526        -0.000908     -0.019833      0.051064
      0.00000     12.39458     13.98809        -0.001110      0.020463     -0.042812
      1.93346     10.46111      0.31642        -0.001943     -0.008080     -0.042473
      1.93346     12.39458     12.62092        -0.001365      0.014541      0.044377
      0.01180     18.26066     15.33493         0.019768      0.016010      0.025233
      0.01600      4.58535     14.00301         0.007742      0.007344     -0.037651
      1.94538     18.25486      0.32179         0.015315      0.025873     -0.014581
      1.94902      4.59540     12.60856         0.015653     -0.022551      0.024351
     -0.00670      6.57273     15.33652         0.010403      0.053655      0.018561
     -0.00505     16.27689     14.00069         0.002804     -0.057978     -0.013208
      1.92799      6.57682      0.32776         0.001881      0.050095      0.003034
      1.92833     16.27839     12.60160        -0.005051     -0.039924      0.014637
      0.00000     14.32804     15.35526        -0.007496      0.024408      0.019989
      0.00000      8.52765     13.98809        -0.009542     -0.039865     -0.018597
      1.93346     14.32804      0.31642        -0.009254      0.017749     -0.037571
      1.93346      8.52765     12.62092        -0.007765     -0.032586      0.023279
      3.86693     10.46111      4.41792        -0.002316     -0.003681      0.029807
      3.86693     12.39458      3.05075        -0.001893      0.015199     -0.030896
      5.80039     10.46111      5.78509        -0.002898     -0.018032     -0.046204
      5.80039     12.39458      1.68358        -0.002536      0.018835      0.039066
      3.88509     18.25430      4.39623         0.002224      0.003055      0.048363
      3.88430      4.59825      3.06859        -0.010409      0.029821     -0.075641
      5.81583     18.26184      5.79851         0.013705     -0.009953     -0.075699
      5.81427      4.59289      1.66526         0.006214      0.011517      0.079610
      3.86155      6.57929      4.40812        -0.014895      0.055053     -0.013368
      3.86698     16.27270      3.05955        -0.014066     -0.054203      0.002067
      5.79421      6.57388      5.80499         0.003360      0.050117     -0.033330
      5.79905     16.27484      1.66261         0.002189     -0.021931      0.034124
      3.86693     14.32804      4.41792        -0.004213      0.026268      0.004125
      3.86693      8.52765      3.05075        -0.007307     -0.030706      0.000037
      5.80039     14.32804      5.78509        -0.003689      0.009147     -0.038246
      5.80039      8.52765      1.68358        -0.004929     -0.024894      0.014763
      3.86693     10.46111      9.88659        -0.003045     -0.017690      0.034309
      3.86693     12.39458      8.51942        -0.002302      0.014708     -0.031021
      5.80039     10.46111     11.25376        -0.001637     -0.018799     -0.035877
      5.80039     12.39458      7.15225        -0.001841      0.018636      0.042369
      3.88351     18.25535      9.86705        -0.008152     -0.015805      0.059916
      3.88577      4.59103      8.53344        -0.005968     -0.002542     -0.036785
      5.81460     18.26003     11.26510         0.009887      0.009123     -0.043174
      5.81797      4.58469      7.13377         0.002779      0.028380      0.082729
      3.86454      6.57549      9.87171        -0.007575      0.060356      0.003672
      3.86720     16.27203      8.53288        -0.016484     -0.035419     -0.003562
      5.79727      6.57840     11.27178        -0.003412      0.033753     -0.025755
      5.79847     16.27616      7.13399        -0.005401     -0.037308      0.025234
      3.86693     14.32804      9.88659        -0.000754     -0.001652      0.024448
      3.86693      8.52765      8.51942        -0.003944     -0.041724     -0.000671
      5.80039     14.32804     11.25376        -0.007527     -0.000404     -0.030126
      5.80039      8.52765      7.15225        -0.003896     -0.027513      0.022181
      3.86693     10.46111     15.35526        -0.002154     -0.017214      0.045039
      3.86693     12.39458     13.98809        -0.001586      0.019099     -0.037548
      5.80039     10.46111      0.31642        -0.003132     -0.008941     -0.045874
      5.80039     12.39458     12.62092        -0.001741      0.015400      0.046070
      3.88377     18.25722     15.33841        -0.008609      0.022908      0.016132
      3.88430      4.59473     14.00054        -0.006552     -0.006503     -0.042750
      5.81631     18.26163      0.32953         0.011057      0.019353     -0.029766
      5.81854      4.59201     12.60577         0.006061     -0.009274      0.046816
      3.86416      6.57664     15.33889        -0.012256      0.055603      0.008926
      3.86315     16.27570     14.00002        -0.004012     -0.057386     -0.007366
      5.79601      6.57757      0.33085        -0.003036      0.040895     -0.004147
      5.79656     16.27517     12.60250        -0.004982     -0.026618      0.017247
      3.86693     14.32804     15.35526        -0.008715      0.021255      0.017536
      3.86693      8.52765     13.98809        -0.004543     -0.025492     -0.018073
      5.80039     14.32804      0.31642        -0.001039      0.004353     -0.055035
      5.80039      8.52765     12.62092        -0.006081     -0.015947      0.036811
      7.35387     24.94439      8.61676        -0.122750     -0.021399      0.317556
      0.10413      3.26424      4.11072         0.027164     -0.023569      0.028136
      2.03486      3.29242      0.59292        -0.100537     -0.030814     -0.070022
      0.10023      3.29212      9.61667        -0.041646     -0.036020      0.010234
      2.02751      3.30396      6.05424        -0.039726     -0.068541     -0.053286
      0.09786      3.28742     15.08890         0.101206      0.003875     -0.123026
      2.03088      3.30047     11.51941         0.015644     -0.019264      0.062499
      3.96415      3.30926      4.16231        -0.062561     -0.068873     -0.000938
      5.89538      3.29467      0.58289        -0.058998     -0.028674      0.005005
      3.96179      3.30016      9.62780         0.071240     -0.015702     -0.122301
      5.90283      3.29467      6.04411        -0.037398     -0.053188      0.018955
      3.95879      3.30026     15.09036         0.081932     -0.008278     -0.099555
      5.89862      3.29979     11.51495         0.034014     -0.030482      0.062204
      0.10215     19.57410      3.33701         0.037519     -0.001673      0.034671
      2.04086     19.55091      6.87677         0.001849      0.021111     -0.023357
      0.10072     19.57030      8.78833         0.053552     -0.000054      0.071219
      2.03559     19.55487     12.34954        -0.009123      0.013686     -0.048347
      0.10037     19.55568     14.24556         0.044648     -0.000874      0.107512
      2.02592     19.55244      1.40844         0.027403      0.017420     -0.040899
      3.96117     19.54215      3.29919         0.029326      0.029148      0.109317
      5.90206     19.55863      6.88289        -0.027224      0.027009     -0.047607
      3.96679     19.54265      8.77146        -0.001317      0.038964      0.032904
      5.89691     19.55688     12.35091         0.010320      0.018600     -0.062445
      3.96474     19.54835     14.24343         0.075791     -0.002856      0.143525
      5.90071     19.55358      1.42065         0.041770      0.012420     -0.100024
      7.08175      3.16084      4.75740        -0.021640      0.074732      0.004521
      1.27207      3.19985     -0.05780         0.107111      0.064668      0.101764
      7.07458      3.20559     10.26903         0.032581      0.049844     -0.040936
      1.27351      3.21328      5.39807         0.027624      0.043059      0.065717
      7.07253      3.20142     15.73389        -0.088918      0.032806      0.061326
      1.27357      3.21611     10.86701        -0.016603      0.036427      0.010471
      3.19911      3.22737      4.81007         0.060625      0.038579     -0.049310
      5.13073      3.21440     -0.06390         0.050943      0.023911      0.019128
      3.20227      3.22073     10.27654        -0.050708      0.026318      0.034565
      5.13348      3.21047      5.40256         0.062559      0.050655      0.018991
      3.20330      3.22278     15.74307        -0.069380      0.020226      0.033348
      5.13830      3.21537     10.86574        -0.025687      0.042523     -0.001786
      7.08061     19.66354      2.68591        -0.036411     -0.050095     -0.011916
      1.28401     19.64505      7.52747        -0.012646     -0.034446     -0.021557
      7.08135     19.65552      8.13411        -0.051940     -0.041513     -0.021479
      1.27576     19.63936     12.99998         0.002079     -0.036806     -0.017670
      7.07544     19.64148     13.59730        -0.052043     -0.032126     -0.031384
      1.27453     19.63895      2.06573        -0.033509     -0.038615     -0.016949
      3.19970     19.62012      2.65135        -0.024353     -0.020955     -0.019261
      5.13968     19.62959      7.53256         0.008607     -0.012341      0.013156
      3.20743     19.61973      8.11780         0.010796     -0.018144      0.020938
      5.13839     19.63579     13.00342        -0.011686     -0.030803     -0.001502
      3.20654     19.62666     13.59374        -0.067245     -0.019623     -0.046168
      5.13744     19.63727      2.06587        -0.021100     -0.043248      0.017509
      6.53243     27.03657     10.38559         0.057529      0.000851     -0.001192
      5.50994     26.12848     11.51500        -0.165843      0.056926      0.085128
      7.26540     26.22773     11.79477         0.058758      0.008379      0.119307
      7.07332     23.44909     11.69054         0.036846     -0.020499      0.094261
      5.35015     23.82889     11.44427        -0.137998     -0.047603      0.063916
      6.22036     22.86190     10.23997         0.056932     -0.043366     -0.035268
      6.27486     27.16589      7.19685         0.059466     -0.051474     -0.048123
      6.60313     26.45216      5.59165         0.000362     -0.007096     -0.041106
      4.97082     26.34920      6.30583         0.002662      0.028142      0.012815
      4.81494     24.01440      6.23262         0.020868     -0.035468      0.016391
      6.42239     23.74077      5.50535        -0.008268      0.013129     -0.021080
      5.99645     22.97708      7.06280         0.067314      0.033742     -0.035583
      0.48990     26.15436      8.59272         0.022759      0.068134     -0.008126
      0.34122     23.64344      8.50321        -0.000233     -0.063567     -0.009645
      6.65238     24.93255     10.21149         0.063431      0.003083     -0.204268
      6.38995     25.05291      7.18889        -0.082580      0.032952     -0.122607
      6.48921     26.13565     11.01451         0.072629     -0.089905     -0.245628
      6.31603     23.71162     10.92892         0.078607      0.117413     -0.159161
      6.05147     26.30972      6.54089        -0.029526      0.052188      0.132984
      5.89119     23.89599      6.46525        -0.054368     -0.069186      0.075293
 -----------------------------------------------------------------------------------
    total drift:                                0.040193      0.164034      0.064140


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6393949695 eV

  energy  without entropy=     -902.7290959859  energy(sigma->0) =     -902.66929531
 
 d Force = 0.8555611E-02[ 0.774E-02, 0.937E-02]  d Energy = 0.8614553E-02-0.589E-04
 d Force =-0.2062581E+02[-0.206E+02,-0.206E+02]  d Ewald  =-0.2062581E+02 0.249E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.008615  1 .order   -0.008556   -0.009370   -0.007741
  (g-gl).g = 0.678E-01      g.g   = 0.602E-01  gl.gl    = 0.391E-01
 g(Force)  = 0.602E-01   g(Stress)= 0.000E+00 ortho     = 0.510E-03
 gamma     =   1.73525
 trial     =   0.15337
 opt step  =   0.55997  (harmonic =   0.88234) maximal distance =0.01764334
 next E    =  -902.650755   (d E  =  -0.01997)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.6227480E-02  (-0.3681922E+00)
 number of electron     595.9999773 magnetization 
 augmentation part       -4.7063982 magnetization 

  free energy =  -0.902645615879E+03  energy without entropy=  -0.902731025775E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.9385837E-02  (-0.1030783E-01)
 number of electron     595.9999773 magnetization 
 augmentation part       -4.7143687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8272
  0.8272

  free energy =  -0.902655001716E+03  energy without entropy=  -0.902748799838E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1038392E-03  (-0.4324649E-03)
 number of electron     595.9999773 magnetization 
 augmentation part       -4.7198903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7654
  0.9422  0.5886

  free energy =  -0.902654897877E+03  energy without entropy=  -0.902735766405E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.3081285E-03  (-0.1699831E-03)
 number of electron     595.9999773 magnetization 
 augmentation part       -4.7115374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1562
  2.0983  1.0412  0.3291

  free energy =  -0.902654589748E+03  energy without entropy=  -0.902749353653E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3125787E-03  (-0.1565332E-03)
 number of electron     595.9999773 magnetization 
 augmentation part       -4.7109897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1197
  2.2801  0.9361  0.9361  0.3264

  free energy =  -0.902654277170E+03  energy without entropy=  -0.902743237492E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.2622082E-04  (-0.4186408E-04)
 number of electron     595.9999773 magnetization 
 augmentation part       -4.7125349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1028
  2.4072  0.9625  0.9625  0.3276  0.8542

  free energy =  -0.902654303390E+03  energy without entropy=  -0.902742961994E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.4679969E-06  (-0.1401459E-04)
 number of electron     595.9999773 magnetization 
 augmentation part       -4.7135369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0997
  2.4230  0.3275  0.9749  0.9749  0.9491  0.9491

  free energy =  -0.902654302922E+03  energy without entropy=  -0.902743314267E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   8)  ---------------------------------------



 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2459274E-05  (-0.1884287E-05)
 number of electron     595.9999773 magnetization 
 augmentation part       -4.7135369 magnetization 

  free energy =  -0.902654305382E+03  energy without entropy=  -0.902743138874E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6370       2 -87.6364       3 -87.6327       4 -87.6334       5 -88.0136
       6 -88.0111       7 -88.0124       8 -88.0086       9 -87.6256      10 -87.6224
      11 -87.6162      12 -87.6193      13 -87.6468      14 -87.6500      15 -87.6420
      16 -87.6454      17 -87.6340      18 -87.6353      19 -87.6326      20 -87.6327
      21 -88.0166      22 -88.0173      23 -88.0135      24 -88.0179      25 -87.6203
      26 -87.6220      27 -87.6205      28 -87.6162      29 -87.6456      30 -87.6428
      31 -87.6421      32 -87.6416      33 -87.6354      34 -87.6340      35 -87.6333
      36 -87.6333      37 -88.0202      38 -88.0234      39 -88.0195      40 -88.0167
      41 -87.6215      42 -87.6184      43 -87.6192      44 -87.6187      45 -87.6439
      46 -87.6456      47 -87.6410      48 -87.6431      49 -87.6318      50 -87.6320
      51 -87.6345      52 -87.6347      53 -88.0190      54 -88.0147      55 -88.0212
      56 -88.0111      57 -87.6143      58 -87.6169      59 -87.6164      60 -87.6161
      61 -87.6429      62 -87.6428      63 -87.6442      64 -87.6446      65 -87.6325
      66 -87.6322      67 -87.6328      68 -87.6350      69 -88.0101      70 -88.0218
      71 -88.0140      72 -88.0188      73 -87.6211      74 -87.6134      75 -87.6183
      76 -87.6219      77 -87.6399      78 -87.6430      79 -87.6404      80 -87.6425
      81 -87.6331      82 -87.6322      83 -87.6339      84 -87.6328      85 -88.0175
      86 -88.0160      87 -88.0210      88 -88.0214      89 -87.6168      90 -87.6184
      91 -87.6191      92 -87.6175      93 -87.6426      94 -87.6422      95 -87.6409
      96 -87.6412      97 -86.2567      98 -74.8124      99 -74.7967     100 -74.8133
     101 -74.8279     102 -74.8124     103 -74.8082     104 -74.8054     105 -74.8074
     106 -74.8090     107 -74.7932     108 -74.8032     109 -74.8108     110 -74.8101
     111 -74.8131     112 -74.8041     113 -74.8020     114 -74.8128     115 -74.8184
     116 -74.8112     117 -74.8247     118 -74.8034     119 -74.8046     120 -74.8034
     121 -74.7921     122 -38.2080     123 -38.1602     124 -38.1743     125 -38.2256
     126 -38.1927     127 -38.1761     128 -38.1758     129 -38.1641     130 -38.1800
     131 -38.1519     132 -38.1885     133 -38.1660     134 -38.1862     135 -38.1946
     136 -38.1807     137 -38.1579     138 -38.1795     139 -38.1998     140 -38.1787
     141 -38.1795     142 -38.1630     143 -38.1557     144 -38.1735     145 -38.1478
     146 -35.0172     147 -34.8392     148 -34.7015     149 -34.6906     150 -34.8343
     151 -35.0096     152 -35.0382     153 -34.6805     154 -34.7869     155 -34.7754
     156 -34.6695     157 -35.0322     158 -33.5052     159 -33.4892     160 -65.9617
     161 -66.0182     162 -52.1101     163 -52.1067     164 -52.1360     165 -52.1314
 
 
 
 E-fermi :   2.2734     XC(G=0):  -6.8066     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4996      2.00000
      2     -19.4976      2.00000
      3     -19.4727      2.00000
      4     -19.4704      2.00000
      5     -19.4673      2.00000
      6     -19.4629      2.00000
      7     -19.0125      2.00000
      8     -19.0048      2.00000
      9     -19.0015      2.00000
     10     -19.0013      2.00000
     11     -18.9990      2.00000
     12     -18.9982      2.00000
     13     -18.9976      2.00000
     14     -18.9963      2.00000
     15     -18.9936      2.00000
     16     -18.9915      2.00000
     17     -18.9900      2.00000
     18     -18.9860      2.00000
     19     -18.5770      2.00000
     20     -18.5741      2.00000
     21     -18.5697      2.00000
     22     -18.5674      2.00000
     23     -18.5328      2.00000
     24     -18.5301      2.00000
     25     -15.3978      2.00000
     26     -15.1540      2.00000
     27     -10.5331      2.00000
     28     -10.4769      2.00000
     29     -10.2219      2.00000
     30      -9.8826      2.00000
     31      -9.7528      2.00000
     32      -9.7518      2.00000
     33      -9.4342      2.00000
     34      -9.4316      2.00000
     35      -9.4252      2.00000
     36      -9.0210      2.00000
     37      -9.0176      2.00000
     38      -8.9131      2.00000
     39      -8.7706      2.00000
     40      -8.6017      2.00000
     41      -8.5991      2.00000
     42      -8.3830      2.00000
     43      -8.3828      2.00000
     44      -8.3370      2.00000
     45      -8.2619      2.00000
     46      -8.2605      2.00000
     47      -8.2455      2.00000
     48      -8.2441      2.00000
     49      -8.1251      2.00000
     50      -8.1093      2.00000
     51      -8.1084      2.00000
     52      -8.1072      2.00000
     53      -8.1050      2.00000
     54      -8.0956      2.00000
     55      -8.0947      2.00000
     56      -8.0259      2.00000
     57      -8.0239      2.00000
     58      -8.0150      2.00000
     59      -8.0135      2.00000
     60      -8.0103      2.00000
     61      -8.0087      2.00000
     62      -8.0060      2.00000
     63      -8.0054      2.00000
     64      -7.8062      2.00000
     65      -7.8056      2.00000
     66      -7.8033      2.00000
     67      -7.8022      2.00000
     68      -7.7800      2.00000
     69      -7.7770      2.00000
     70      -7.6675      2.00000
     71      -7.4221      2.00000
     72      -7.4204      2.00000
     73      -7.3804      2.00000
     74      -7.3798      2.00000
     75      -7.3790      2.00000
     76      -7.3768      2.00000
     77      -7.1973      2.00000
     78      -7.1894      2.00000
     79      -7.1859      2.00000
     80      -7.1790      2.00000
     81      -6.9967      2.00000
     82      -6.9930      2.00000
     83      -6.9621      2.00000
     84      -6.8657      2.00000
     85      -6.8650      2.00000
     86      -6.7603      2.00000
     87      -6.7595      2.00000
     88      -6.7589      2.00000
     89      -6.7572      2.00000
     90      -6.4352      2.00000
     91      -6.1758      2.00000
     92      -6.1726      2.00000
     93      -6.1538      2.00000
     94      -6.1498      2.00000
     95      -6.1117      2.00000
     96      -6.0929      2.00000
     97      -6.0890      2.00000
     98      -6.0453      2.00000
     99      -6.0372      2.00000
    100      -6.0355      2.00000
    101      -6.0340      2.00000
    102      -6.0336      2.00000
    103      -5.6639      2.00000
    104      -5.4643      2.00000
    105      -5.4611      2.00000
    106      -5.4092      2.00000
    107      -5.4023      2.00000
    108      -5.3730      2.00000
    109      -5.3721      2.00000
    110      -5.3710      2.00000
    111      -5.3708      2.00000
    112      -5.1066      2.00000
    113      -5.1065      2.00000
    114      -5.1063      2.00000
    115      -5.1062      2.00000
    116      -5.0713      2.00000
    117      -4.9990      2.00000
    118      -4.9974      2.00000
    119      -4.8512      2.00000
    120      -4.8496      2.00000
    121      -4.8447      2.00000
    122      -4.8433      2.00000
    123      -4.6682      2.00000
    124      -4.6630      2.00000
    125      -4.6610      2.00000
    126      -4.6604      2.00000
    127      -4.6588      2.00000
    128      -4.6362      2.00000
    129      -4.6336      2.00000
    130      -4.6326      2.00000
    131      -4.6314      2.00000
    132      -4.5091      2.00000
    133      -4.3738      2.00000
    134      -4.3727      2.00000
    135      -4.3275      2.00000
    136      -4.3245      2.00000
    137      -4.2452      2.00000
    138      -4.1465      2.00000
    139      -4.1444      2.00000
    140      -4.0690      2.00000
    141      -4.0688      2.00000
    142      -4.0642      2.00000
    143      -4.0026      2.00000
    144      -3.9549      2.00000
    145      -3.8724      2.00000
    146      -3.7165      2.00000
    147      -3.7126      2.00000
    148      -3.5809      2.00000
    149      -3.5801      2.00000
    150      -3.4058      2.00000
    151      -3.4048      2.00000
    152      -3.3885      2.00000
    153      -3.3825      2.00000
    154      -3.3802      2.00000
    155      -3.3789      2.00000
    156      -3.3753      2.00000
    157      -3.3525      2.00000
    158      -3.3403      2.00000
    159      -3.3381      2.00000
    160      -3.3357      2.00000
    161      -3.3330      2.00000
    162      -3.3266      2.00000
    163      -3.1534      2.00000
    164      -3.0851      2.00000
    165      -3.0832      2.00000
    166      -2.9084      2.00000
    167      -2.9053      2.00000
    168      -2.8217      2.00000
    169      -2.8197      2.00000
    170      -2.8165      2.00000
    171      -2.8141      2.00000
    172      -2.6601      2.00000
    173      -2.6579      2.00000
    174      -2.6528      2.00000
    175      -2.6511      2.00000
    176      -2.6239      2.00000
    177      -2.5514      2.00000
    178      -2.5110      2.00000
    179      -2.4894      2.00000
    180      -2.4872      2.00000
    181      -2.4837      2.00000
    182      -2.4346      2.00000
    183      -2.4284      2.00000
    184      -2.4260      2.00000
    185      -2.4254      2.00000
    186      -2.4203      2.00000
    187      -2.4178      2.00000
    188      -2.4096      2.00000
    189      -2.4087      2.00000
    190      -2.4064      2.00000
    191      -2.4045      2.00000
    192      -2.3094      2.00000
    193      -2.3085      2.00000
    194      -2.3068      2.00000
    195      -2.3038      2.00000
    196      -2.2957      2.00000
    197      -2.0941      2.00000
    198      -2.0926      2.00000
    199      -2.0732      2.00000
    200      -2.0727      2.00000
    201      -2.0634      2.00000
    202      -2.0292      2.00000
    203      -1.9624      2.00000
    204      -1.9620      2.00000
    205      -1.9608      2.00000
    206      -1.9603      2.00000
    207      -1.9341      2.00000
    208      -1.8500      2.00000
    209      -1.8486      2.00000
    210      -1.8483      2.00000
    211      -1.8476      2.00000
    212      -1.7536      2.00000
    213      -1.7528      2.00000
    214      -1.6607      2.00000
    215      -1.6582      2.00000
    216      -1.6254      2.00000
    217      -1.5906      2.00000
    218      -1.4773      2.00000
    219      -1.4386      2.00000
    220      -1.4374      2.00000
    221      -1.3770      2.00000
    222      -1.2785      2.00000
    223      -1.2766      2.00000
    224      -1.2717      2.00000
    225      -1.2430      2.00000
    226      -1.2426      2.00000
    227      -1.2043      2.00000
    228      -1.0875      2.00000
    229      -1.0867      2.00000
    230      -1.0850      2.00000
    231      -1.0837      2.00000
    232      -1.0630      2.00000
    233      -1.0626      2.00000
    234      -1.0370      2.00000
    235      -1.0360      2.00000
    236      -1.0354      2.00000
    237      -1.0344      2.00000
    238      -0.9267      2.00000
    239      -0.9053      2.00000
    240      -0.9030      2.00000
    241      -0.8818      2.00000
    242      -0.8799      2.00000
    243      -0.8753      2.00000
    244      -0.7869      2.00000
    245      -0.7861      2.00000
    246      -0.6036      2.00000
    247      -0.5898      2.00000
    248      -0.4883      2.00000
    249      -0.4868      2.00000
    250      -0.4624      2.00000
    251      -0.4608      2.00000
    252      -0.4352      2.00000
    253      -0.4340      2.00000
    254      -0.4336      2.00000
    255      -0.4329      2.00000
    256      -0.4149      2.00000
    257      -0.3404      2.00000
    258      -0.3394      2.00000
    259      -0.2815      2.00000
    260      -0.2805      2.00000
    261      -0.2316      2.00000
    262      -0.2310      2.00000
    263      -0.2297      2.00000
    264      -0.2290      2.00000
    265      -0.0877      2.00000
    266      -0.0846      2.00000
    267      -0.0130      2.00000
    268       0.0220      2.00000
    269       0.0236      2.00000
    270       0.0945      2.00000
    271       0.1186      2.00000
    272       0.1192      2.00000
    273       0.1201      2.00000
    274       0.1211      2.00000
    275       0.1708      2.00000
    276       0.1726      2.00000
    277       0.2800      2.00000
    278       0.2823      2.00000
    279       0.3637      2.00000
    280       0.3638      2.00000
    281       0.4412      2.00000
    282       0.4418      2.00000
    283       0.5114      2.00000
    284       0.5121      2.00000
    285       0.5145      2.00000
    286       0.5165      2.00000
    287       0.5897      2.00000
    288       0.6904      2.00000
    289       0.8082      2.00000
    290       0.8105      2.00000
    291       0.8182      2.00000
    292       0.8204      2.00000
    293       0.9050      2.00000
    294       1.0335      2.00000
    295       1.3267      2.00000
    296       1.4484      2.00000
    297       1.7363      2.00097
    298       2.1065      1.99664
    299       2.3314      0.53154
    300       2.4612     -0.03521
    301       2.4628     -0.03741
    302       2.5440     -0.06669
    303       2.5450     -0.06639
    304       2.5456     -0.06621
    305       2.5463     -0.06597
    306       2.6212     -0.03378
    307       2.8088     -0.00101
    308       2.9131     -0.00006
    309       2.9145     -0.00006
    310       3.0278     -0.00000
    311       3.1116     -0.00000
    312       3.1131     -0.00000
    313       3.2048     -0.00000
    314       3.2080     -0.00000
    315       3.2276     -0.00000
    316       3.2284     -0.00000
    317       3.2937     -0.00000
    318       3.2957     -0.00000
    319       3.2962     -0.00000
    320       3.2982     -0.00000
    321       3.2994     -0.00000
    322       3.3640     -0.00000
    323       3.3669     -0.00000
    324       3.3904     -0.00000
    325       3.3910     -0.00000
    326       3.4180     -0.00000
    327       3.4188     -0.00000
    328       3.4890     -0.00000
    329       3.4892     -0.00000
    330       3.4903     -0.00000
    331       3.4914     -0.00000
    332       3.4941     -0.00000
    333       3.5045     -0.00000
    334       3.5678     -0.00000
    335       3.5700     -0.00000
    336       3.5702     -0.00000
    337       3.5710     -0.00000
    338       3.6532     -0.00000
    339       3.6540     -0.00000
    340       3.6659     -0.00000
    341       3.6668     -0.00000
    342       3.9024     -0.00000
    343       3.9029     -0.00000
    344       4.0330     -0.00000
    345       4.0461     -0.00000
    346       4.0480     -0.00000
    347       4.0482     -0.00000
    348       4.0502     -0.00000
    349       4.1313     -0.00000
    350       4.1351     -0.00000
    351       4.1469     -0.00000
    352       4.1494     -0.00000
    353       4.1596     -0.00000
    354       4.1812     -0.00000
    355       4.3749     -0.00000
    356       4.3758     -0.00000
    357       4.3769     -0.00000
    358       4.3779     -0.00000
    359       4.3875     -0.00000
    360       4.4112     -0.00000
    361       4.4309     -0.00000
    362       4.4339     -0.00000
    363       4.4730     -0.00000
    364       4.4754     -0.00000
    365       4.5560     -0.00000
    366       4.6177     -0.00000
    367       4.7417     -0.00000
    368       4.7419     -0.00000
    369       4.7499     -0.00000
    370       4.7549     -0.00000
    371       4.7916     -0.00000
    372       4.8441     -0.00000
    373       4.8445     -0.00000
    374       4.9061     -0.00000
    375       4.9542     -0.00000
    376       4.9567     -0.00000
    377       4.9590     -0.00000
    378       4.9601     -0.00000
    379       4.9844     -0.00000
    380       4.9850     -0.00000
    381       5.0690     -0.00000
    382       5.0696     -0.00000
    383       5.0882     -0.00000
    384       5.0899     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3567      2.00000
      2     -19.3546      2.00000
      3     -19.3491      2.00000
      4     -19.3480      2.00000
      5     -19.3355      2.00000
      6     -19.3352      2.00000
      7     -19.3311      2.00000
      8     -19.3292      2.00000
      9     -19.3274      2.00000
     10     -19.3232      2.00000
     11     -19.3167      2.00000
     12     -19.3124      2.00000
     13     -18.7061      2.00000
     14     -18.6980      2.00000
     15     -18.6923      2.00000
     16     -18.6908      2.00000
     17     -18.6861      2.00000
     18     -18.6852      2.00000
     19     -18.6831      2.00000
     20     -18.6804      2.00000
     21     -18.6663      2.00000
     22     -18.6653      2.00000
     23     -18.6583      2.00000
     24     -18.6570      2.00000
     25     -15.3978      2.00000
     26     -15.1539      2.00000
     27     -10.5330      2.00000
     28     -10.4769      2.00000
     29      -9.6951      2.00000
     30      -9.6932      2.00000
     31      -9.3682      2.00000
     32      -9.3651      2.00000
     33      -9.2549      2.00000
     34      -9.2540      2.00000
     35      -9.2532      2.00000
     36      -9.2519      2.00000
     37      -8.9649      2.00000
     38      -8.9640      2.00000
     39      -8.9631      2.00000
     40      -8.9594      2.00000
     41      -8.9378      2.00000
     42      -8.9373      2.00000
     43      -8.7708      2.00000
     44      -8.6200      2.00000
     45      -8.6162      2.00000
     46      -8.6140      2.00000
     47      -8.6132      2.00000
     48      -8.4654      2.00000
     49      -8.4617      2.00000
     50      -8.2680      2.00000
     51      -8.2643      2.00000
     52      -8.2633      2.00000
     53      -8.2604      2.00000
     54      -8.1249      2.00000
     55      -8.0011      2.00000
     56      -8.0005      2.00000
     57      -7.9993      2.00000
     58      -7.9986      2.00000
     59      -7.9410      2.00000
     60      -7.9398      2.00000
     61      -7.9385      2.00000
     62      -7.9369      2.00000
     63      -7.9129      2.00000
     64      -7.9094      2.00000
     65      -7.6770      2.00000
     66      -7.6760      2.00000
     67      -7.6758      2.00000
     68      -7.6751      2.00000
     69      -7.6432      2.00000
     70      -7.6412      2.00000
     71      -7.6400      2.00000
     72      -7.6382      2.00000
     73      -7.2758      2.00000
     74      -7.2674      2.00000
     75      -7.2656      2.00000
     76      -7.2626      2.00000
     77      -7.2431      2.00000
     78      -7.2398      2.00000
     79      -7.2243      2.00000
     80      -7.2188      2.00000
     81      -7.2178      2.00000
     82      -7.2172      2.00000
     83      -7.2110      2.00000
     84      -7.2099      2.00000
     85      -7.2084      2.00000
     86      -7.2054      2.00000
     87      -6.5227      2.00000
     88      -6.5206      2.00000
     89      -6.5104      2.00000
     90      -6.5083      2.00000
     91      -6.0899      2.00000
     92      -6.0857      2.00000
     93      -6.0774      2.00000
     94      -6.0767      2.00000
     95      -6.0731      2.00000
     96      -6.0684      2.00000
     97      -6.0446      2.00000
     98      -5.9993      2.00000
     99      -5.9951      2.00000
    100      -5.9845      2.00000
    101      -5.9842      2.00000
    102      -5.9080      2.00000
    103      -5.9066      2.00000
    104      -5.4677      2.00000
    105      -5.4597      2.00000
    106      -5.3068      2.00000
    107      -5.3021      2.00000
    108      -5.2976      2.00000
    109      -5.2924      2.00000
    110      -4.9783      2.00000
    111      -4.9771      2.00000
    112      -4.9756      2.00000
    113      -4.9743      2.00000
    114      -4.8453      2.00000
    115      -4.8318      2.00000
    116      -4.7972      2.00000
    117      -4.7948      2.00000
    118      -4.7892      2.00000
    119      -4.7890      2.00000
    120      -4.6670      2.00000
    121      -4.5332      2.00000
    122      -4.5326      2.00000
    123      -4.5288      2.00000
    124      -4.5273      2.00000
    125      -4.3111      2.00000
    126      -4.3086      2.00000
    127      -4.3065      2.00000
    128      -4.3050      2.00000
    129      -4.2798      2.00000
    130      -4.2648      2.00000
    131      -4.2456      2.00000
    132      -4.2179      2.00000
    133      -4.2158      2.00000
    134      -4.2156      2.00000
    135      -4.2134      2.00000
    136      -4.0672      2.00000
    137      -3.9550      2.00000
    138      -3.9203      2.00000
    139      -3.9184      2.00000
    140      -3.9106      2.00000
    141      -3.9082      2.00000
    142      -3.8731      2.00000
    143      -3.6340      2.00000
    144      -3.6259      2.00000
    145      -3.5506      2.00000
    146      -3.5488      2.00000
    147      -3.5427      2.00000
    148      -3.5422      2.00000
    149      -3.2830      2.00000
    150      -3.2801      2.00000
    151      -3.2778      2.00000
    152      -3.2758      2.00000
    153      -3.1939      2.00000
    154      -3.1884      2.00000
    155      -3.1724      2.00000
    156      -3.1678      2.00000
    157      -3.1440      2.00000
    158      -3.0816      2.00000
    159      -3.0797      2.00000
    160      -3.0745      2.00000
    161      -3.0689      2.00000
    162      -2.9721      2.00000
    163      -2.9718      2.00000
    164      -2.9702      2.00000
    165      -2.9699      2.00000
    166      -2.9327      2.00000
    167      -2.9314      2.00000
    168      -2.9283      2.00000
    169      -2.9276      2.00000
    170      -2.8828      2.00000
    171      -2.8825      2.00000
    172      -2.8815      2.00000
    173      -2.8808      2.00000
    174      -2.8530      2.00000
    175      -2.8504      2.00000
    176      -2.7472      2.00000
    177      -2.7450      2.00000
    178      -2.7164      2.00000
    179      -2.7144      2.00000
    180      -2.5966      2.00000
    181      -2.5961      2.00000
    182      -2.4847      2.00000
    183      -2.4350      2.00000
    184      -2.4246      2.00000
    185      -2.4197      2.00000
    186      -2.3251      2.00000
    187      -2.3226      2.00000
    188      -2.3194      2.00000
    189      -2.3185      2.00000
    190      -2.3050      2.00000
    191      -2.3030      2.00000
    192      -2.3003      2.00000
    193      -2.3002      2.00000
    194      -2.1548      2.00000
    195      -2.1543      2.00000
    196      -2.1517      2.00000
    197      -2.1487      2.00000
    198      -2.1334      2.00000
    199      -2.1290      2.00000
    200      -2.1271      2.00000
    201      -2.1245      2.00000
    202      -2.1244      2.00000
    203      -2.1232      2.00000
    204      -2.1205      2.00000
    205      -2.1184      2.00000
    206      -2.0660      2.00000
    207      -2.0293      2.00000
    208      -2.0265      2.00000
    209      -1.9341      2.00000
    210      -1.9120      2.00000
    211      -1.9111      2.00000
    212      -1.8681      2.00000
    213      -1.8661      2.00000
    214      -1.8658      2.00000
    215      -1.8649      2.00000
    216      -1.7147      2.00000
    217      -1.7125      2.00000
    218      -1.7111      2.00000
    219      -1.7092      2.00000
    220      -1.6438      2.00000
    221      -1.6415      2.00000
    222      -1.6125      2.00000
    223      -1.6115      2.00000
    224      -1.6107      2.00000
    225      -1.6098      2.00000
    226      -1.6089      2.00000
    227      -1.6011      2.00000
    228      -1.5016      2.00000
    229      -1.5007      2.00000
    230      -1.4996      2.00000
    231      -1.4989      2.00000
    232      -1.4764      2.00000
    233      -1.3786      2.00000
    234      -1.2962      2.00000
    235      -1.2906      2.00000
    236      -1.1892      2.00000
    237      -1.1889      2.00000
    238      -1.1885      2.00000
    239      -1.1879      2.00000
    240      -1.1194      2.00000
    241      -1.1178      2.00000
    242      -1.0092      2.00000
    243      -1.0034      2.00000
    244      -1.0005      2.00000
    245      -0.9962      2.00000
    246      -0.9665      2.00000
    247      -0.9635      2.00000
    248      -0.9599      2.00000
    249      -0.9578      2.00000
    250      -0.9541      2.00000
    251      -0.9521      2.00000
    252      -0.9235      2.00000
    253      -0.6236      2.00000
    254      -0.6224      2.00000
    255      -0.5606      2.00000
    256      -0.5603      2.00000
    257      -0.5591      2.00000
    258      -0.5584      2.00000
    259      -0.5169      2.00000
    260      -0.5152      2.00000
    261      -0.5118      2.00000
    262      -0.5103      2.00000
    263      -0.4916      2.00000
    264      -0.4907      2.00000
    265      -0.4905      2.00000
    266      -0.4893      2.00000
    267      -0.3703      2.00000
    268      -0.3678      2.00000
    269      -0.2408      2.00000
    270      -0.2401      2.00000
    271      -0.2390      2.00000
    272      -0.2375      2.00000
    273      -0.1457      2.00000
    274      -0.1417      2.00000
    275      -0.0857      2.00000
    276      -0.0813      2.00000
    277      -0.0527      2.00000
    278      -0.0503      2.00000
    279       0.0287      2.00000
    280       0.0312      2.00000
    281       0.0334      2.00000
    282       0.0357      2.00000
    283       0.1161      2.00000
    284       0.1165      2.00000
    285       0.1190      2.00000
    286       0.1207      2.00000
    287       0.4378      2.00000
    288       0.4393      2.00000
    289       0.4409      2.00000
    290       0.4411      2.00000
    291       0.6133      2.00000
    292       0.6138      2.00000
    293       0.6147      2.00000
    294       0.6159      2.00000
    295       0.6526      2.00000
    296       0.6598      2.00000
    297       1.7320      2.00087
    298       2.1100      1.98855
    299       2.5152     -0.07084
    300       2.5176     -0.07091
    301       2.7795     -0.00202
    302       2.7797     -0.00201
    303       3.0268     -0.00000
    304       3.0293     -0.00000
    305       3.3173     -0.00000
    306       3.3244     -0.00000
    307       3.3376     -0.00000
    308       3.3391     -0.00000
    309       3.3398     -0.00000
    310       3.3406     -0.00000
    311       3.4341     -0.00000
    312       3.4348     -0.00000
    313       3.4354     -0.00000
    314       3.4362     -0.00000
    315       3.6467     -0.00000
    316       3.6504     -0.00000
    317       3.6704     -0.00000
    318       3.6708     -0.00000
    319       3.6738     -0.00000
    320       3.6749     -0.00000
    321       3.6952     -0.00000
    322       3.6986     -0.00000
    323       3.7051     -0.00000
    324       3.7073     -0.00000
    325       3.7849     -0.00000
    326       3.7904     -0.00000
    327       3.7909     -0.00000
    328       3.7957     -0.00000
    329       4.0791     -0.00000
    330       4.0806     -0.00000
    331       4.0827     -0.00000
    332       4.0841     -0.00000
    333       4.1192     -0.00000
    334       4.1247     -0.00000
    335       4.2238     -0.00000
    336       4.2255     -0.00000
    337       4.2365     -0.00000
    338       4.2383     -0.00000
    339       4.4017     -0.00000
    340       4.4050     -0.00000
    341       4.4061     -0.00000
    342       4.4079     -0.00000
    343       4.5027     -0.00000
    344       4.5051     -0.00000
    345       4.5070     -0.00000
    346       4.5074     -0.00000
    347       4.5078     -0.00000
    348       4.5094     -0.00000
    349       4.5542     -0.00000
    350       4.5557     -0.00000
    351       4.5577     -0.00000
    352       4.5602     -0.00000
    353       4.5860     -0.00000
    354       4.5992     -0.00000
    355       4.8339     -0.00000
    356       4.8345     -0.00000
    357       4.8418     -0.00000
    358       4.8421     -0.00000
    359       4.9674     -0.00000
    360       4.9698     -0.00000
    361       5.0065     -0.00000
    362       5.0067     -0.00000
    363       5.0075     -0.00000
    364       5.0080     -0.00000
    365       5.0114     -0.00000
    366       5.0146     -0.00000
    367       5.1294     -0.00000
    368       5.1323     -0.00000
    369       5.1392     -0.00000
    370       5.1397     -0.00000
    371       5.1545     -0.00000
    372       5.1647     -0.00000
    373       5.3187     -0.00000
    374       5.3282     -0.00000
    375       5.3726     -0.00000
    376       5.3732     -0.00000
    377       5.3736     -0.00000
    378       5.3755     -0.00000
    379       5.4301     -0.00000
    380       5.4315     -0.00000
    381       5.4345     -0.00000
    382       5.4347     -0.00000
    383       5.6692     -0.00000
    384       5.6696     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.414  36.861  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
 -0.000  -0.000   0.000   4.255  -0.000   0.000   7.933  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.933  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.003  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.002  -0.001   0.000   0.000  -0.000  -0.000
  0.001   0.002   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.001  -0.003   2.891   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001  -0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000  -0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23406.12289-33473.84978 23794.40232    58.93892   -45.40337    99.76932
  Hartree 30277.13950-24314.26926 29562.29166    35.71772   -44.00174    69.62954
  E(xc)   -2173.27897 -2176.69812 -2170.31466     0.08350     0.02072     0.07757
  Local  -61105.67746 50282.63296-60694.48031   -91.48671    90.39324  -166.96773
  n-local  2961.95710  2970.34941  2980.05533     0.74829     0.12550     0.86206
  augment  -398.17745  -385.29025  -397.45176    -0.14692    -0.05633    -0.09579
  Kinetic  6763.21108  6810.31894  6609.90182    -3.89190    -0.67935    -3.13212
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -6.3523112    -24.4550923    -53.2445903     -0.0370955      0.3986803      0.1428537
  in kB       -2.8176717    -10.8474567    -23.6175100     -0.0164543      0.1768412      0.0633651
  external PRESSURE =     -12.4275461 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.135E-01 0.276E+02 0.170E+01   0.149E-01 -.276E+02 -.171E+01   -.317E-02 -.588E-01 0.513E-01   -.409E-04 -.895E-03 0.281E-04
   -.193E-01 -.162E+02 0.168E+01   0.231E-01 0.161E+02 -.167E+01   -.409E-02 0.591E-01 -.566E-01   -.262E-04 0.901E-03 0.115E-03
   0.311E-01 0.275E+02 0.164E+01   -.267E-01 -.274E+02 -.160E+01   -.508E-02 -.592E-01 -.728E-01   -.408E-04 -.803E-03 0.825E-04
   0.207E-01 -.166E+02 0.797E+00   -.173E-01 0.165E+02 -.827E+00   -.420E-02 0.616E-01 0.652E-01   -.420E-04 0.871E-03 -.214E-04
   0.176E+01 -.147E+03 -.355E+02   -.178E+01 0.146E+03 0.370E+02   0.493E-01 0.137E+01 -.138E+01   -.501E-04 -.307E-02 0.978E-03
   0.275E+01 0.162E+03 0.573E+02   -.275E+01 -.160E+03 -.588E+02   0.156E-01 -.133E+01 0.146E+01   -.222E-03 0.476E-02 -.427E-03
   0.238E+01 -.141E+03 0.654E+02   -.243E+01 0.140E+03 -.668E+02   0.500E-01 0.143E+01 0.127E+01   -.110E-03 -.196E-02 0.414E-03
   0.218E+01 0.165E+03 -.477E+02   -.227E+01 -.164E+03 0.490E+02   0.995E-01 -.145E+01 -.133E+01   -.393E-04 0.424E-02 -.233E-03
   0.156E+00 0.108E+03 0.690E+01   -.142E+00 -.109E+03 -.730E+01   -.616E-02 0.340E+00 0.425E+00   -.125E-03 0.130E-02 -.397E-03
   -.279E-01 -.100E+03 0.346E+01   0.370E-01 0.100E+03 -.301E+01   0.667E-02 -.317E+00 -.474E+00   -.828E-04 -.869E-03 0.248E-03
   0.641E+00 0.105E+03 0.182E+01   -.606E+00 -.106E+03 -.131E+01   -.353E-01 0.391E+00 -.527E+00   0.319E-04 0.889E-03 0.194E-03
   0.438E+00 -.102E+03 0.492E+01   -.426E+00 0.102E+03 -.544E+01   -.242E-01 -.325E+00 0.532E+00   -.602E-04 -.585E-03 -.254E-03
   -.121E+00 -.589E+02 0.369E+01   0.109E+00 0.587E+02 -.360E+01   0.473E-02 0.146E+00 -.681E-01   -.194E-04 0.186E-02 -.476E-03
   -.117E+00 0.715E+02 0.159E+01   0.102E+00 -.714E+02 -.172E+01   0.547E-02 -.193E+00 0.111E+00   -.861E-05 -.189E-02 0.385E-03
   0.150E-01 -.572E+02 0.339E+01   -.270E-01 0.571E+02 -.343E+01   0.392E-02 0.100E+00 0.157E-01   -.420E-04 0.166E-02 0.195E-03
   0.987E-02 0.720E+02 0.106E+01   -.197E-01 -.718E+02 -.977E+00   0.241E-02 -.161E+00 -.731E-01   -.481E-04 -.179E-02 -.165E-03
   -.190E-01 0.274E+02 -.726E+00   0.201E-01 -.273E+02 0.708E+00   -.297E-02 -.548E-01 0.584E-01   -.111E-04 -.725E-03 -.110E-03
   -.208E-01 -.143E+02 0.246E+00   0.226E-01 0.143E+02 -.227E+00   -.322E-02 0.652E-01 -.572E-01   -.346E-04 0.754E-03 0.364E-04
   -.311E-02 0.274E+02 -.136E+01   0.521E-02 -.274E+02 0.139E+01   -.321E-02 -.590E-01 -.617E-01   -.310E-04 -.727E-03 0.104E-04
   0.235E-01 -.145E+02 0.120E+01   -.197E-01 0.145E+02 -.123E+01   -.410E-02 0.600E-01 0.681E-01   -.311E-04 0.720E-03 -.184E-04
   0.857E+00 -.132E+03 -.579E+02   -.847E+00 0.131E+03 0.593E+02   0.459E-02 0.141E+01 -.132E+01   0.411E-04 -.103E-02 0.194E-03
   0.238E+01 0.149E+03 0.527E+02   -.236E+01 -.147E+03 -.541E+02   0.130E-01 -.141E+01 0.132E+01   -.243E-03 0.224E-02 -.204E-04
   0.214E+01 -.140E+03 0.403E+02   -.215E+01 0.139E+03 -.416E+02   0.390E-01 0.141E+01 0.129E+01   -.168E-04 -.129E-02 -.764E-03
   0.252E+01 0.152E+03 -.471E+02   -.257E+01 -.150E+03 0.485E+02   0.637E-01 -.151E+01 -.132E+01   0.199E-04 0.281E-02 0.691E-03
   0.390E-01 0.104E+03 0.577E+00   -.305E-01 -.104E+03 -.103E+01   0.597E-02 0.347E+00 0.480E+00   -.388E-04 0.815E-03 -.453E-03
   -.215E+00 -.888E+02 -.173E+01   0.238E+00 0.891E+02 0.219E+01   -.536E-02 -.338E+00 -.491E+00   -.177E-04 -.683E-04 0.507E-03
   0.188E+00 0.105E+03 -.579E+01   -.177E+00 -.105E+03 0.629E+01   -.841E-02 0.370E+00 -.525E+00   -.920E-04 0.777E-03 0.395E-03
   0.382E+00 -.902E+02 0.632E+01   -.350E+00 0.906E+02 -.683E+01   -.358E-01 -.355E+00 0.514E+00   -.122E-04 -.122E-03 -.197E-03
   -.139E+00 -.555E+02 -.139E+01   0.128E+00 0.554E+02 0.148E+01   0.107E-02 0.128E+00 -.580E-01   0.465E-05 0.176E-02 -.353E-03
   -.802E-01 0.687E+02 0.172E+00   0.727E-01 -.686E+02 -.263E+00   -.288E-05 -.124E+00 0.675E-01   -.381E-04 -.168E-02 0.320E-03
   -.355E-01 -.566E+02 -.296E+01   0.218E-01 0.565E+02 0.290E+01   0.565E-02 0.888E-01 0.301E-01   -.461E-04 0.171E-02 0.277E-03
   -.445E-01 0.691E+02 0.147E+01   0.239E-01 -.690E+02 -.140E+01   0.614E-02 -.116E+00 -.483E-01   -.342E-04 -.151E-02 -.328E-03
   -.180E-01 0.277E+02 -.104E+01   0.211E-01 -.276E+02 0.103E+01   -.340E-02 -.683E-01 0.672E-01   -.228E-04 -.894E-03 -.378E-04
   -.259E-01 -.160E+02 -.187E+01   0.267E-01 0.159E+02 0.189E+01   -.140E-02 0.572E-01 -.635E-01   -.706E-05 0.854E-03 -.194E-04
   0.153E-01 0.277E+02 -.145E+00   -.134E-01 -.277E+02 0.175E+00   -.341E-02 -.512E-01 -.710E-01   -.208E-04 -.881E-03 0.534E-04
   0.219E-02 -.154E+02 -.210E+01   -.159E-03 0.154E+02 0.208E+01   -.292E-02 0.647E-01 0.688E-01   -.143E-04 0.814E-03 -.107E-03
   0.282E+01 -.159E+03 -.611E+02   -.281E+01 0.158E+03 0.625E+02   0.550E-02 0.154E+01 -.133E+01   0.668E-04 -.297E-02 0.257E-03
   0.256E+01 0.163E+03 0.438E+02   -.257E+01 -.162E+03 -.452E+02   0.205E-01 -.150E+01 0.136E+01   0.308E-03 0.359E-02 -.629E-03
   0.286E+01 -.162E+03 0.507E+02   -.288E+01 0.160E+03 -.520E+02   0.444E-01 0.149E+01 0.133E+01   0.182E-03 -.320E-02 -.769E-03
   0.263E+01 0.158E+03 -.611E+02   -.262E+01 -.157E+03 0.624E+02   0.126E-01 -.147E+01 -.131E+01   0.411E-04 0.265E-02 0.531E-03
   0.157E+00 0.111E+03 0.275E-02   -.137E+00 -.111E+03 -.457E+00   -.852E-02 0.362E+00 0.485E+00   -.779E-05 0.669E-03 -.390E-03
   -.226E-01 -.984E+02 -.894E+01   0.296E-01 0.987E+02 0.942E+01   -.171E-03 -.391E+00 -.500E+00   0.207E-04 -.522E-03 0.384E-03
   0.352E+00 0.111E+03 -.258E+01   -.327E+00 -.111E+03 0.306E+01   -.260E-01 0.407E+00 -.485E+00   -.700E-04 0.732E-03 0.118E-03
   0.162E+00 -.953E+02 -.488E+01   -.149E+00 0.956E+02 0.437E+01   -.228E-01 -.346E+00 0.528E+00   -.273E-04 -.235E-03 -.331E-03
   -.106E+00 -.610E+02 -.205E+01   0.921E-01 0.609E+02 0.213E+01   0.729E-02 0.123E+00 -.456E-01   -.397E-04 0.193E-02 -.340E-03
   -.105E+00 0.711E+02 -.231E+01   0.894E-01 -.710E+02 0.221E+01   0.731E-02 -.134E+00 0.659E-01   -.327E-04 -.187E-02 0.445E-03
   0.177E-01 -.615E+02 -.331E+00   -.224E-01 0.614E+02 0.277E+00   -.118E-02 0.927E-01 0.115E-01   0.294E-04 0.178E-02 0.236E-03
   -.362E-01 0.703E+02 -.228E+01   0.281E-01 -.702E+02 0.235E+01   0.241E-02 -.128E+00 -.406E-01   -.216E-04 -.164E-02 -.236E-03
   0.135E-01 0.275E+02 0.167E+01   -.126E-01 -.275E+02 -.171E+01   -.269E-02 -.462E-01 0.678E-01   0.423E-04 -.847E-03 0.591E-04
   0.230E-01 -.162E+02 0.171E+01   -.225E-01 0.161E+02 -.167E+01   -.197E-02 0.600E-01 -.701E-01   0.347E-04 0.786E-03 0.644E-04
   -.308E-01 0.275E+02 0.162E+01   0.296E-01 -.274E+02 -.160E+01   -.111E-02 -.576E-01 -.655E-01   0.445E-04 -.863E-03 0.127E-03
   -.188E-01 -.165E+02 0.805E+00   0.175E-01 0.165E+02 -.828E+00   -.951E-03 0.660E-01 0.603E-01   0.480E-04 0.888E-03 -.360E-04
   0.348E+01 -.149E+03 -.379E+02   -.353E+01 0.148E+03 0.392E+02   0.484E-01 0.152E+01 -.123E+01   0.893E-04 -.281E-02 0.109E-02
   0.281E+01 0.163E+03 0.601E+02   -.283E+01 -.162E+03 -.614E+02   0.202E-01 -.149E+01 0.124E+01   -.621E-05 0.420E-02 -.358E-03
   0.398E+01 -.139E+03 0.665E+02   -.387E+01 0.137E+03 -.679E+02   -.745E-01 0.143E+01 0.129E+01   0.373E-03 -.255E-02 -.155E-03
   0.338E+01 0.165E+03 -.480E+02   -.328E+01 -.164E+03 0.493E+02   -.833E-01 -.140E+01 -.129E+01   0.121E-03 0.450E-02 0.297E-03
   0.432E+00 0.107E+03 0.659E+01   -.395E+00 -.107E+03 -.709E+01   -.560E-01 0.413E+00 0.481E+00   0.797E-04 0.101E-02 -.397E-03
   0.443E+00 -.993E+02 0.356E+01   -.410E+00 0.997E+02 -.305E+01   -.476E-01 -.402E+00 -.515E+00   0.529E-04 -.623E-03 0.293E-03
   -.580E-01 0.105E+03 0.151E+01   0.741E-01 -.106E+03 -.106E+01   -.881E-02 0.372E+00 -.486E+00   0.756E-04 0.950E-03 0.321E-03
   -.384E-01 -.102E+03 0.522E+01   0.517E-01 0.102E+03 -.571E+01   -.123E-01 -.292E+00 0.522E+00   0.201E-03 -.697E-03 -.323E-03
   0.907E-01 -.588E+02 0.357E+01   -.936E-01 0.587E+02 -.352E+01   -.942E-03 0.129E+00 -.395E-01   0.599E-04 0.175E-02 -.183E-03
   0.210E-02 0.713E+02 0.187E+01   -.144E-01 -.712E+02 -.193E+01   0.448E-02 -.134E+00 0.501E-01   0.264E-04 -.178E-02 0.202E-03
   -.517E-01 -.570E+02 0.337E+01   0.463E-01 0.569E+02 -.344E+01   0.133E-02 0.887E-01 0.238E-01   0.284E-04 0.168E-02 0.294E-03
   -.646E-01 0.718E+02 0.987E+00   0.642E-01 -.717E+02 -.907E+00   -.434E-02 -.129E+00 -.568E-01   0.414E-04 -.185E-02 -.353E-03
   0.195E-01 0.274E+02 -.743E+00   -.189E-01 -.273E+02 0.714E+00   -.325E-02 -.631E-01 0.635E-01   0.205E-04 -.679E-03 -.923E-04
   0.220E-01 -.143E+02 0.255E+00   -.219E-01 0.142E+02 -.219E+00   -.190E-02 0.540E-01 -.667E-01   0.356E-04 0.734E-03 0.918E-05
   0.721E-02 0.274E+02 -.136E+01   -.443E-02 -.274E+02 0.139E+01   -.413E-02 -.595E-01 -.608E-01   0.380E-04 -.725E-03 0.121E-05
   -.197E-01 -.145E+02 0.121E+01   0.203E-01 0.145E+02 -.123E+01   -.190E-02 0.645E-01 0.600E-01   0.321E-04 0.750E-03 -.524E-04
   0.493E+01 -.134E+03 -.588E+02   -.494E+01 0.133E+03 0.602E+02   0.428E-02 0.147E+01 -.126E+01   -.155E-03 -.113E-02 0.590E-03
   0.302E+01 0.150E+03 0.532E+02   -.304E+01 -.149E+03 -.545E+02   0.154E-01 -.147E+01 0.127E+01   0.221E-03 0.229E-02 -.311E-03
   0.380E+01 -.136E+03 0.392E+02   -.379E+01 0.134E+03 -.405E+02   0.831E-02 0.140E+01 0.129E+01   0.292E-03 -.141E-02 -.853E-03
   0.311E+01 0.151E+03 -.472E+02   -.309E+01 -.149E+03 0.485E+02   -.182E-01 -.145E+01 -.126E+01   0.422E-03 0.341E-02 0.103E-02
   0.402E+00 0.104E+03 0.508E+00   -.373E+00 -.104E+03 -.994E+00   -.364E-01 0.376E+00 0.502E+00   0.447E-04 0.837E-03 -.497E-03
   0.597E+00 -.885E+02 -.150E+01   -.586E+00 0.889E+02 0.203E+01   -.280E-01 -.370E+00 -.534E+00   -.350E-05 -.241E-03 0.418E-03
   0.343E+00 0.105E+03 -.600E+01   -.309E+00 -.105E+03 0.647E+01   -.435E-01 0.322E+00 -.504E+00   0.232E-03 0.816E-03 0.419E-03
   0.131E+00 -.897E+02 0.674E+01   -.119E+00 0.900E+02 -.720E+01   -.152E-01 -.313E+00 0.494E+00   0.463E-04 -.398E-03 -.227E-03
   0.109E+00 -.554E+02 -.159E+01   -.109E+00 0.553E+02 0.163E+01   -.153E-02 0.723E-01 -.113E-01   -.244E-05 0.168E-02 -.288E-03
   0.471E-01 0.688E+02 0.107E+00   -.447E-01 -.687E+02 -.182E+00   -.546E-02 -.139E+00 0.637E-01   0.896E-04 -.159E-02 0.174E-03
   -.381E-01 -.563E+02 -.290E+01   0.284E-01 0.563E+02 0.284E+01   0.252E-02 0.664E-01 0.186E-01   0.512E-04 0.171E-02 0.352E-03
   -.837E-01 0.690E+02 0.150E+01   0.725E-01 -.689E+02 -.141E+01   0.624E-02 -.110E+00 -.554E-01   0.313E-04 -.160E-02 -.445E-03
   0.217E-01 0.277E+02 -.105E+01   -.196E-01 -.276E+02 0.102E+01   -.368E-02 -.630E-01 0.739E-01   0.274E-04 -.855E-03 -.330E-04
   0.279E-01 -.160E+02 -.186E+01   -.250E-01 0.159E+02 0.189E+01   -.404E-02 0.594E-01 -.687E-01   0.854E-05 0.852E-03 -.548E-05
   -.157E-01 0.277E+02 -.149E+00   0.149E-01 -.276E+02 0.176E+00   -.214E-02 -.477E-01 -.705E-01   0.161E-04 -.946E-03 0.865E-04
   -.120E-02 -.153E+02 -.211E+01   0.146E-02 0.153E+02 0.208E+01   -.196E-02 0.580E-01 0.711E-01   0.125E-04 0.834E-03 -.114E-03
   0.303E+01 -.160E+03 -.611E+02   -.305E+01 0.158E+03 0.624E+02   0.171E-01 0.151E+01 -.128E+01   0.595E-04 -.283E-02 0.390E-03
   0.247E+01 0.163E+03 0.443E+02   -.251E+01 -.161E+03 -.457E+02   0.406E-01 -.148E+01 0.128E+01   -.831E-04 0.328E-02 -.591E-03
   0.286E+01 -.162E+03 0.511E+02   -.286E+01 0.161E+03 -.524E+02   0.185E-01 0.147E+01 0.130E+01   0.330E-03 -.347E-02 -.863E-03
   0.298E+01 0.158E+03 -.617E+02   -.298E+01 -.156E+03 0.630E+02   0.752E-02 -.145E+01 -.130E+01   0.426E-03 0.282E-02 0.377E-03
   0.370E+00 0.111E+03 -.157E+00   -.339E+00 -.111E+03 -.329E+00   -.440E-01 0.377E+00 0.500E+00   0.935E-04 0.683E-03 -.304E-03
   0.499E+00 -.984E+02 -.879E+01   -.463E+00 0.988E+02 0.929E+01   -.331E-01 -.390E+00 -.519E+00   -.631E-05 -.533E-03 0.355E-03
   0.131E+00 0.111E+03 -.269E+01   -.120E+00 -.111E+03 0.315E+01   -.131E-01 0.368E+00 -.464E+00   0.284E-04 0.111E-02 0.136E-03
   0.312E+00 -.947E+02 -.505E+01   -.286E+00 0.950E+02 0.457E+01   -.362E-01 -.301E+00 0.501E+00   0.325E-04 -.383E-03 -.360E-03
   0.229E-01 -.610E+02 -.204E+01   -.375E-01 0.609E+02 0.211E+01   0.437E-02 0.119E+00 -.352E-01   -.820E-05 0.185E-02 -.266E-03
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   0.115E+02 -.108E+03 -.130E+03   -.119E+02 0.111E+03 0.132E+03   0.412E+00 -.272E+01 -.229E+01   0.175E-02 -.144E-02 -.811E-02
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   0.311E+02 -.101E+03 0.112E+03   -.320E+02 0.104E+03 -.114E+03   0.922E+00 -.291E+01 0.180E+01   0.138E-02 -.270E-02 0.124E-01
   0.486E+02 -.379E+02 0.124E+03   -.499E+02 0.353E+02 -.126E+03   0.128E+01 0.264E+01 0.197E+01   0.146E-02 0.964E-03 0.115E-01
 -----------------------------------------------------------------------------------------------
   0.454E+03 0.656E+00 -.154E+01   -.178E-12 -.347E-11 -.199E-12   -.454E+03 -.554E+00 0.158E+01   0.538E-01 0.511E-01 0.156E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.002042     -0.008314      0.043401
      0.00000     12.39458      3.05075        -0.000472      0.017074     -0.042823
      1.93346     10.46111      5.78509        -0.000952     -0.015349     -0.038009
      1.93346     12.39458      1.68358        -0.001114      0.017808      0.035089
      0.01433     18.26092      4.40593         0.035083     -0.017858      0.039435
      0.01377      4.58682      3.05554         0.017733      0.013834     -0.026781
      1.95184     18.24707      5.79585        -0.001268      0.029136     -0.057705
      1.95038      4.59996      1.66892         0.004703     -0.044639      0.033925
     -0.00936      6.57241      4.40027         0.007070      0.022802      0.017473
     -0.00455     16.27467      3.06478         0.015473      0.001351     -0.021120
      1.92413      6.57957      5.80014        -0.000830      0.041842     -0.023536
      1.93095     16.27256      1.66775        -0.012643     -0.025558      0.018625
      0.00000     14.32804      4.41792        -0.007318      0.024009      0.024609
      0.00000      8.52765      3.05075        -0.010353     -0.047799     -0.017394
      1.93346     14.32804      5.78509        -0.008327      0.001715     -0.028657
      1.93346      8.52765      1.68358        -0.007662     -0.026530      0.010237
      0.00000     10.46111      9.88659        -0.002102     -0.017498      0.040079
      0.00000     12.39458      8.51942        -0.001609      0.018023     -0.038807
      1.93346     10.46111     11.25376        -0.001377     -0.016758     -0.032913
      1.93346     12.39458      7.15225        -0.000548      0.015831      0.033423
      0.01228     18.26502      9.86786         0.013844     -0.019152      0.057931
      0.01247      4.59467      8.53507         0.032362      0.006808     -0.056297
      1.94658     18.25697     11.26025         0.022731     -0.000519     -0.036736
      1.94699      4.60177      7.14327         0.012845     -0.016302      0.039211
     -0.00584      6.58017      9.87042         0.014208      0.026274      0.025399
     -0.00512     16.27547      8.53640         0.017289     -0.012868     -0.026072
      1.92897      6.58117     11.26786         0.002702      0.029056     -0.027765
      1.93061     16.27016      7.14175        -0.003346     -0.031881      0.000844
      0.00000     14.32804      9.88659        -0.009537      0.009745      0.034481
      0.00000      8.52765      8.51942        -0.007781     -0.010377     -0.023607
      1.93346     14.32804     11.25376        -0.008360      0.002634     -0.029428
      1.93346      8.52765      7.15225        -0.014717     -0.010020      0.018859
      0.00000     10.46111     15.35526        -0.000627     -0.018709      0.050268
      0.00000     12.39458     13.98809        -0.000833      0.019423     -0.042068
      1.93346     10.46111      0.31642        -0.001769     -0.007777     -0.041717
      1.93346     12.39458     12.62092        -0.001127      0.014342      0.043398
      0.01209     18.25637     15.33416         0.021707      0.024643      0.038183
      0.01673      4.59032     14.00361         0.011792     -0.013373     -0.046226
      1.94524     18.25091      0.32239         0.026514      0.033171     -0.020795
      1.94952      4.59986     12.60792         0.022334     -0.025340      0.033713
     -0.00614      6.57667     15.33648         0.011992      0.034095      0.029814
     -0.00459     16.27287     14.00053         0.006686     -0.038662     -0.020804
      1.92801      6.57956      0.32752        -0.000565      0.039012      0.000426
      1.92856     16.27553     12.60190        -0.009788     -0.037001      0.019367
      0.00000     14.32804     15.35526        -0.006739      0.005125      0.033443
      0.00000      8.52765     13.98809        -0.008364     -0.019164     -0.031273
      1.93346     14.32804      0.31642        -0.006084      0.004509     -0.042942
      1.93346      8.52765     12.62092        -0.005942     -0.013162      0.032275
      3.86693     10.46111      4.41792        -0.001931     -0.003063      0.029867
      3.86693     12.39458      3.05075        -0.001662      0.015126     -0.031245
      5.80039     10.46111      5.78509        -0.002493     -0.016509     -0.044271
      5.80039     12.39458      1.68358        -0.002376      0.017791      0.036845
      3.88507     18.25160      4.39776         0.003788      0.009728      0.059868
      3.88388      4.60238      3.06776        -0.001713     -0.010370     -0.063144
      5.81590     18.25693      5.79956         0.032798      0.002931     -0.084374
      5.81409      4.59841      1.66527         0.014144     -0.007579      0.066657
      3.86171      6.58187      4.40816        -0.019358      0.044837     -0.013742
      3.86781     16.27096      3.06038        -0.014739     -0.043851     -0.002680
      5.79455      6.57875      5.80290         0.007123      0.029735     -0.031572
      5.79955     16.27109      1.66381         0.000928     -0.003224      0.035175
      3.86693     14.32804      4.41792        -0.003949      0.014537      0.012970
      3.86693      8.52765      3.05075        -0.008036     -0.016965     -0.009185
      5.80039     14.32804      5.78509        -0.004247     -0.008101     -0.046326
      5.80039      8.52765      1.68358        -0.004834     -0.005056      0.022919
      3.86693     10.46111      9.88659        -0.002820     -0.017126      0.034152
      3.86693     12.39458      8.51942        -0.001976      0.014136     -0.030554
      5.80039     10.46111     11.25376        -0.001544     -0.017539     -0.034116
      5.80039     12.39458      7.15225        -0.001499      0.017868      0.040877
      3.88277     18.25041      9.86804        -0.002581      0.012423      0.049612
      3.88654      4.59507      8.53317        -0.003365     -0.011355     -0.050937
      5.81385     18.25413     11.26552         0.023817      0.012457     -0.057716
      5.81892      4.59167      7.13343         0.006305     -0.012865      0.061566
      3.86554      6.57866      9.87136        -0.007645      0.045696      0.015306
      3.86716     16.26897      8.53245        -0.017376     -0.026216     -0.009436
      5.79827      6.58270     11.27114        -0.009347      0.007997     -0.033852
      5.79866     16.27216      7.13546        -0.003385     -0.017432      0.028412
      3.86693     14.32804      9.88659        -0.001764     -0.016933      0.033557
      3.86693      8.52765      8.51942        -0.003125     -0.024111     -0.012341
      5.80039     14.32804     11.25376        -0.007393     -0.018439     -0.038925
      5.80039      8.52765      7.15225        -0.005215     -0.006187      0.030026
      3.86693     10.46111     15.35526        -0.001842     -0.016321      0.044409
      3.86693     12.39458     13.98809        -0.001360      0.018646     -0.037231
      5.80039     10.46111      0.31642        -0.003131     -0.007557     -0.043588
      5.80039     12.39458     12.62092        -0.001901      0.014509      0.044397
      3.88347     18.25330     15.33802        -0.003487      0.031322      0.031709
      3.88429      4.59962     14.00081         0.002881     -0.029817     -0.051836
      5.81644     18.25628      0.32893         0.016499      0.034170     -0.024386
      5.81922      4.59705     12.60631         0.014628     -0.014959      0.049593
      3.86400      6.58008     15.33955        -0.013561      0.044254      0.013074
      3.86265     16.27230     13.99969         0.002772     -0.039495     -0.012834
      5.79643      6.58240      0.32885        -0.002500      0.019037      0.001014
      5.79679     16.27098     12.60399        -0.009976     -0.010013      0.018628
      3.86693     14.32804     15.35526        -0.010432      0.003584      0.027721
      3.86693      8.52765     13.98809        -0.006253     -0.008986     -0.027408
      5.80039     14.32804      0.31642        -0.002626     -0.012056     -0.062548
      5.80039      8.52765     12.62092        -0.005834      0.005122      0.047635
      7.35153     24.94436      8.61816        -0.271663     -0.020028      0.197623
      0.10164      3.26551      4.11223         0.017676      0.032314      0.004803
      2.03327      3.29383      0.59189        -0.019646      0.009981      0.011742
      0.09909      3.29399      9.61526        -0.003142     -0.009002     -0.026420
      2.02919      3.30557      6.05462        -0.002193     -0.022949      0.017460
      0.10049      3.28958     15.08714         0.036981      0.024979     -0.093718
      2.03281      3.30189     11.52195        -0.010249     -0.004851      0.041244
      3.96461      3.30949      4.15922        -0.005724     -0.022606     -0.076172
      5.89836      3.29732      0.58422        -0.066604     -0.000613      0.017463
      3.96385      3.30109      9.62394         0.047121     -0.001487     -0.101547
      5.90652      3.29837      6.04397        -0.023832     -0.010857      0.072233
      3.95984      3.30099     15.08666         0.067169      0.016474     -0.094007
      5.90151      3.30238     11.51745        -0.004847     -0.013124      0.049204
      0.10131     19.57239      3.33745         0.006818     -0.021529      0.008254
      2.03965     19.54972      6.87497        -0.003293      0.016643     -0.012550
      0.09970     19.56799      8.79053         0.022993     -0.006042      0.042530
      2.03662     19.55259     12.34713        -0.034001      0.011183     -0.020021
      0.10181     19.55440     14.24764         0.001296     -0.012598      0.071382
      2.02838     19.55084      1.40677        -0.006643      0.004174     -0.016138
      3.96255     19.54247      3.30398         0.011066      0.016288      0.089249
      5.90665     19.55682      6.88182        -0.044283      0.010261     -0.045829
      3.96685     19.54249      8.77626         0.020634      0.008653      0.061442
      5.89848     19.55459     12.34717        -0.025508      0.015035     -0.027183
      3.96635     19.54826     14.24738         0.032183     -0.013858      0.103933
      5.90350     19.55053      1.41865        -0.010309      0.001590     -0.068082
      7.08045      3.17343      4.76355        -0.011258      0.055965     -0.003368
      1.27264      3.20533     -0.05769         0.036209      0.044053      0.038094
      7.07429      3.21128     10.26683        -0.000892      0.034267     -0.004786
      1.27516      3.21626      5.40131        -0.019924      0.026958      0.019774
      7.07425      3.20659     15.73416        -0.042496      0.028880      0.024792
      1.27343      3.21871     10.87143         0.003167      0.027609      0.016227
      3.19982      3.22998      4.80331         0.004148      0.019931      0.011290
      5.13253      3.21707     -0.06027         0.047972      0.014156      0.007107
      3.20267      3.22393     10.27125        -0.032370      0.015434      0.032784
      5.13561      3.21088      5.40706         0.037221      0.045432     -0.009503
      3.20280      3.22538     15.73774        -0.058107      0.008860      0.035981
      5.13923      3.21856     10.86985        -0.000436      0.035365      0.008999
      7.07980     19.65544      2.68334        -0.005121     -0.039167      0.010089
      1.28220     19.64255      7.52491        -0.006007     -0.028270     -0.018297
      7.08089     19.64847      8.13316        -0.023547     -0.034676      0.000467
      1.27580     19.63533     12.99742         0.022200     -0.028584     -0.026037
      7.07575     19.63930     13.59881        -0.014526     -0.031829     -0.004175
      1.27564     19.63587      2.06379        -0.010206     -0.030960     -0.031596
      3.20014     19.61802      2.65673        -0.007882     -0.011627     -0.017143
      5.14342     19.63053      7.52928         0.004286     -0.009434      0.016796
      3.20644     19.61866      8.12620        -0.007578     -0.005957     -0.011782
      5.13844     19.63368     12.99868         0.016329     -0.025036     -0.013279
      3.20625     19.62518     13.59842        -0.029963     -0.014043     -0.027344
      5.13817     19.63565      2.06290         0.019194     -0.043077     -0.008804
      6.54310     27.03637     10.38026         0.049752      0.020425     -0.003462
      5.50719     26.14127     11.51005        -0.142241      0.057891      0.076425
      7.26541     26.22535     11.79463         0.023267      0.007246      0.093305
      7.07378     23.45120     11.69009         0.013011     -0.014209      0.080788
      5.34634     23.81603     11.43811        -0.139002     -0.045786      0.067718
      6.23145     22.86012     10.23410         0.048760     -0.041773     -0.022512
      6.28635     27.16477      7.19948         0.058712      0.002861      0.002724
      6.60334     26.45007      5.59215        -0.064436      0.005526      0.035609
      4.97025     26.36201      6.31190        -0.025385      0.042848      0.010032
      4.81293     24.00092      6.23782        -0.012146     -0.044877      0.010666
      6.42288     23.74250      5.50604        -0.065108      0.003227      0.039971
      6.00816     22.97609      7.06541         0.059487     -0.016475      0.005671
      0.48305     26.15467      8.59281         0.053336      0.092220     -0.008420
      0.33296     23.64234      8.50332         0.024378     -0.082303     -0.011352
      6.64502     24.93285     10.21066         0.088053      0.010404     -0.193944
      6.38123     25.05344      7.18678         0.061445      0.011246      0.140020
      6.48864     26.13911     11.01232         0.081520     -0.160903     -0.207376
      6.31516     23.70834     10.92672         0.107229      0.151969     -0.158164
      6.04986     26.31389      6.54564         0.031200     -0.051520     -0.075005
      5.88928     23.89141      6.46921         0.014477      0.038270     -0.098052
 -----------------------------------------------------------------------------------
    total drift:                                0.036543      0.153204      0.061636


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6543053816 eV

  energy  without entropy=     -902.7431388742  energy(sigma->0) =     -902.68391655
 
 d Force = 0.1485120E-01[ 0.918E-02, 0.205E-01]  d Energy = 0.1491041E-01-0.592E-04
 d Force =-0.5468901E+02[-0.547E+02,-0.547E+02]  d Ewald  =-0.5468906E+02 0.474E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.3819537E-01  (-0.1471837E+01)
 number of electron     595.9999788 magnetization 
 augmentation part       -4.7169869 magnetization 

  free energy =  -0.902616107554E+03  energy without entropy=  -0.902694351303E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3822532E-01  (-0.4129923E-01)
 number of electron     595.9999788 magnetization 
 augmentation part       -4.7303389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  0.7817

  free energy =  -0.902654332876E+03  energy without entropy=  -0.902753868523E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.7898746E-03  (-0.2029622E-02)
 number of electron     595.9999788 magnetization 
 augmentation part       -4.7446707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7148
  0.9533  0.4764

  free energy =  -0.902653543001E+03  energy without entropy=  -0.902721026306E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1968576E-02  (-0.7106789E-03)
 number of electron     595.9999788 magnetization 
 augmentation part       -4.7266799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1508
  2.0987  1.0418  0.3120

  free energy =  -0.902651574425E+03  energy without entropy=  -0.902749236622E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1188158E-02  (-0.6541961E-03)
 number of electron     595.9999788 magnetization 
 augmentation part       -4.7259242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1214
  2.2815  0.9472  0.9472  0.3097

  free energy =  -0.902650386267E+03  energy without entropy=  -0.902737425487E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1147266E-03  (-0.1764285E-03)
 number of electron     595.9999788 magnetization 
 augmentation part       -4.7288257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0993
  2.4021  0.3106  0.9689  0.9689  0.8461

  free energy =  -0.902650500993E+03  energy without entropy=  -0.902736817155E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.9028052E-05  (-0.5179162E-04)
 number of electron     595.9999788 magnetization 
 augmentation part       -4.7304527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0944
  2.4148  0.3104  0.9681  0.9681  0.9523  0.9523

  free energy =  -0.902650491965E+03  energy without entropy=  -0.902737555309E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   8)  ---------------------------------------



 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.8102295E-05  (-0.8183847E-05)
 number of electron     595.9999788 magnetization 
 augmentation part       -4.7304527 magnetization 

  free energy =  -0.902650500067E+03  energy without entropy=  -0.902737282357E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6389       2 -87.6384       3 -87.6353       4 -87.6355       5 -88.0081
       6 -88.0048       7 -88.0068       8 -88.0105       9 -87.6254      10 -87.6201
      11 -87.6184      12 -87.6198      13 -87.6469      14 -87.6494      15 -87.6435
      16 -87.6461      17 -87.6370      18 -87.6377      19 -87.6347      20 -87.6352
      21 -88.0109      22 -88.0197      23 -88.0101      24 -88.0196      25 -87.6202
      26 -87.6208      27 -87.6203      28 -87.6161      29 -87.6460      30 -87.6445
      31 -87.6425      32 -87.6429      33 -87.6381      34 -87.6371      35 -87.6356
      36 -87.6353      37 -88.0202      38 -88.0166      39 -88.0174      40 -88.0130
      41 -87.6207      42 -87.6193      43 -87.6207      44 -87.6188      45 -87.6463
      46 -87.6470      47 -87.6420      48 -87.6437      49 -87.6350      50 -87.6352
      51 -87.6358      52 -87.6364      53 -88.0182      54 -88.0162      55 -88.0231
      56 -88.0096      57 -87.6183      58 -87.6200      59 -87.6188      60 -87.6160
      61 -87.6450      62 -87.6450      63 -87.6456      64 -87.6451      65 -87.6355
      66 -87.6349      67 -87.6349      68 -87.6365      69 -88.0077      70 -88.0247
      71 -88.0100      72 -88.0243      73 -87.6226      74 -87.6138      75 -87.6182
      76 -87.6230      77 -87.6415      78 -87.6443      79 -87.6416      80 -87.6434
      81 -87.6356      82 -87.6343      83 -87.6353      84 -87.6347      85 -88.0156
      86 -88.0101      87 -88.0208      88 -88.0173      89 -87.6170      90 -87.6196
      91 -87.6191      92 -87.6176      93 -87.6436      94 -87.6438      95 -87.6420
      96 -87.6424      97 -86.2909      98 -74.7666      99 -74.7848     100 -74.8119
     101 -74.8102     102 -74.7940     103 -74.8103     104 -74.7910     105 -74.8090
     106 -74.8148     107 -74.8049     108 -74.7916     109 -74.8105     110 -74.7959
     111 -74.8046     112 -74.7939     113 -74.8037     114 -74.8143     115 -74.8140
     116 -74.8122     117 -74.8455     118 -74.8006     119 -74.8112     120 -74.8054
     121 -74.8008     122 -38.1325     123 -38.2025     124 -38.2033     125 -38.2505
     126 -38.1419     127 -38.1795     128 -38.2236     129 -38.1790     130 -38.1882
     131 -38.1902     132 -38.1830     133 -38.1662     134 -38.1406     135 -38.1983
     136 -38.1462     137 -38.1537     138 -38.1626     139 -38.1846     140 -38.1820
     141 -38.2145     142 -38.2034     143 -38.1578     144 -38.1659     145 -38.1385
     146 -35.0578     147 -34.8497     148 -34.7103     149 -34.7067     150 -34.8587
     151 -35.0309     152 -35.1010     153 -34.6122     154 -34.8051     155 -34.7971
     156 -34.6143     157 -35.0900     158 -33.5784     159 -33.5532     160 -65.9965
     161 -66.0186     162 -52.1442     163 -52.1376     164 -52.1437     165 -52.1393
 
 
 
 E-fermi :   2.2685     XC(G=0):  -6.8011     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4887      2.00000
      2     -19.4880      2.00000
      3     -19.4612      2.00000
      4     -19.4589      2.00000
      5     -19.4510      2.00000
      6     -19.4491      2.00000
      7     -19.0194      2.00000
      8     -19.0115      2.00000
      9     -19.0005      2.00000
     10     -18.9917      2.00000
     11     -18.9902      2.00000
     12     -18.9892      2.00000
     13     -18.9891      2.00000
     14     -18.9878      2.00000
     15     -18.9848      2.00000
     16     -18.9787      2.00000
     17     -18.9773      2.00000
     18     -18.9686      2.00000
     19     -18.5793      2.00000
     20     -18.5761      2.00000
     21     -18.5673      2.00000
     22     -18.5658      2.00000
     23     -18.5314      2.00000
     24     -18.5292      2.00000
     25     -15.3986      2.00000
     26     -15.1567      2.00000
     27     -10.5757      2.00000
     28     -10.5151      2.00000
     29     -10.2307      2.00000
     30      -9.8944      2.00000
     31      -9.7614      2.00000
     32      -9.7603      2.00000
     33      -9.4459      2.00000
     34      -9.4422      2.00000
     35      -9.4247      2.00000
     36      -9.0211      2.00000
     37      -9.0156      2.00000
     38      -8.9061      2.00000
     39      -8.7405      2.00000
     40      -8.5963      2.00000
     41      -8.5922      2.00000
     42      -8.3913      2.00000
     43      -8.3909      2.00000
     44      -8.3336      2.00000
     45      -8.2642      2.00000
     46      -8.2631      2.00000
     47      -8.2534      2.00000
     48      -8.2515      2.00000
     49      -8.1126      2.00000
     50      -8.1102      2.00000
     51      -8.1090      2.00000
     52      -8.1048      2.00000
     53      -8.1018      2.00000
     54      -8.1005      2.00000
     55      -8.1001      2.00000
     56      -8.0295      2.00000
     57      -8.0237      2.00000
     58      -8.0104      2.00000
     59      -8.0091      2.00000
     60      -8.0072      2.00000
     61      -8.0034      2.00000
     62      -8.0010      2.00000
     63      -7.9903      2.00000
     64      -7.7988      2.00000
     65      -7.7956      2.00000
     66      -7.7930      2.00000
     67      -7.7867      2.00000
     68      -7.7687      2.00000
     69      -7.7592      2.00000
     70      -7.6640      2.00000
     71      -7.4183      2.00000
     72      -7.4134      2.00000
     73      -7.3854      2.00000
     74      -7.3847      2.00000
     75      -7.3828      2.00000
     76      -7.3793      2.00000
     77      -7.1757      2.00000
     78      -7.1669      2.00000
     79      -7.1641      2.00000
     80      -7.1492      2.00000
     81      -6.9735      2.00000
     82      -6.9689      2.00000
     83      -6.9607      2.00000
     84      -6.8668      2.00000
     85      -6.8663      2.00000
     86      -6.7679      2.00000
     87      -6.7653      2.00000
     88      -6.7646      2.00000
     89      -6.7624      2.00000
     90      -6.4376      2.00000
     91      -6.1748      2.00000
     92      -6.1691      2.00000
     93      -6.1423      2.00000
     94      -6.1394      2.00000
     95      -6.1210      2.00000
     96      -6.0792      2.00000
     97      -6.0778      2.00000
     98      -6.0757      2.00000
     99      -6.0397      2.00000
    100      -6.0371      2.00000
    101      -6.0343      2.00000
    102      -6.0328      2.00000
    103      -5.6802      2.00000
    104      -5.4668      2.00000
    105      -5.4580      2.00000
    106      -5.4049      2.00000
    107      -5.3976      2.00000
    108      -5.3775      2.00000
    109      -5.3762      2.00000
    110      -5.3739      2.00000
    111      -5.3727      2.00000
    112      -5.1112      2.00000
    113      -5.1110      2.00000
    114      -5.1110      2.00000
    115      -5.1107      2.00000
    116      -5.0764      2.00000
    117      -5.0050      2.00000
    118      -5.0034      2.00000
    119      -4.8546      2.00000
    120      -4.8527      2.00000
    121      -4.8467      2.00000
    122      -4.8407      2.00000
    123      -4.6788      2.00000
    124      -4.6685      2.00000
    125      -4.6659      2.00000
    126      -4.6623      2.00000
    127      -4.6606      2.00000
    128      -4.6404      2.00000
    129      -4.6377      2.00000
    130      -4.6336      2.00000
    131      -4.6321      2.00000
    132      -4.5064      2.00000
    133      -4.3751      2.00000
    134      -4.3710      2.00000
    135      -4.3352      2.00000
    136      -4.3321      2.00000
    137      -4.2629      2.00000
    138      -4.1459      2.00000
    139      -4.1431      2.00000
    140      -4.0718      2.00000
    141      -4.0711      2.00000
    142      -4.0638      2.00000
    143      -4.0018      2.00000
    144      -3.9742      2.00000
    145      -3.8705      2.00000
    146      -3.7215      2.00000
    147      -3.7177      2.00000
    148      -3.5836      2.00000
    149      -3.5828      2.00000
    150      -3.4027      2.00000
    151      -3.3996      2.00000
    152      -3.3835      2.00000
    153      -3.3793      2.00000
    154      -3.3768      2.00000
    155      -3.3755      2.00000
    156      -3.3695      2.00000
    157      -3.3457      2.00000
    158      -3.3359      2.00000
    159      -3.3330      2.00000
    160      -3.3307      2.00000
    161      -3.3252      2.00000
    162      -3.3213      2.00000
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    360       4.9705     -0.00000
    361       5.0063     -0.00000
    362       5.0070     -0.00000
    363       5.0072     -0.00000
    364       5.0079     -0.00000
    365       5.0111     -0.00000
    366       5.0139     -0.00000
    367       5.1292     -0.00000
    368       5.1330     -0.00000
    369       5.1383     -0.00000
    370       5.1390     -0.00000
    371       5.1511     -0.00000
    372       5.1596     -0.00000
    373       5.3202     -0.00000
    374       5.3288     -0.00000
    375       5.3641     -0.00000
    376       5.3648     -0.00000
    377       5.3652     -0.00000
    378       5.3688     -0.00000
    379       5.4238     -0.00000
    380       5.4260     -0.00000
    381       5.4291     -0.00000
    382       5.4303     -0.00000
    383       5.6626     -0.00000
    384       5.6819     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.414  36.861  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
 -0.000  -0.000   0.000   4.255  -0.000   0.000   7.933  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.933  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.521  -2.059   0.000  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.000   0.002   2.899  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.891   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23508.58150-33565.69157 23893.18779    59.17948   -41.43943    99.65757
  Hartree 30378.62871-24420.53831 29675.30058    35.79453   -42.25933    69.73997
  E(xc)   -2173.32755 -2176.75629 -2170.42157     0.07786     0.05082     0.07606
  Local  -61308.88829 50481.32365-60909.64972   -91.94982    85.82626  -166.79192
  n-local  2962.53164  2972.56316  2980.97606     0.82902    -0.13320     0.72961
  augment  -398.31632  -385.56713  -397.43586    -0.13764    -0.09701    -0.09246
  Kinetic  6761.71462  6809.16110  6612.90263    -3.69690    -1.66108    -2.94381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -6.7246745    -23.1543806    -52.7890852      0.0965247      0.2870371      0.3750218
  in kB       -2.9828395    -10.2705047    -23.4154633      0.0428151      0.1273200      0.1663471
  external PRESSURE =     -12.2229359 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.260E-01 0.275E+02 0.171E+01   0.257E-01 -.275E+02 -.173E+01   -.207E-02 -.579E-01 0.523E-01   -.813E-04 -.176E-02 -.723E-06
   -.268E-01 -.162E+02 0.168E+01   0.311E-01 0.161E+02 -.166E+01   -.456E-02 0.573E-01 -.580E-01   -.532E-04 0.180E-02 0.285E-03
   0.180E-01 0.274E+02 0.164E+01   -.143E-01 -.274E+02 -.160E+01   -.423E-02 -.570E-01 -.740E-01   -.886E-04 -.160E-02 0.216E-03
   0.411E-02 -.166E+02 0.796E+00   -.168E-02 0.165E+02 -.830E+00   -.351E-02 0.582E-01 0.674E-01   -.790E-04 0.174E-02 -.108E-03
   0.161E+01 -.148E+03 -.351E+02   -.161E+01 0.147E+03 0.366E+02   0.393E-01 0.136E+01 -.137E+01   -.140E-03 -.625E-02 0.201E-02
   0.229E+01 0.163E+03 0.570E+02   -.230E+01 -.162E+03 -.584E+02   0.331E-01 -.137E+01 0.151E+01   -.589E-03 0.961E-02 -.997E-03
   0.219E+01 -.141E+03 0.653E+02   -.224E+01 0.140E+03 -.666E+02   0.370E-01 0.140E+01 0.121E+01   -.321E-03 -.397E-02 0.786E-03
   0.196E+01 0.166E+03 -.476E+02   -.206E+01 -.165E+03 0.490E+02   0.994E-01 -.152E+01 -.135E+01   -.186E-03 0.801E-02 -.592E-03
   0.193E-02 0.109E+03 0.676E+01   0.842E-02 -.109E+03 -.721E+01   -.295E-03 0.224E+00 0.487E+00   -.281E-03 0.211E-02 -.837E-03
   -.136E+00 -.101E+03 0.364E+01   0.140E+00 0.101E+03 -.315E+01   0.208E-01 -.209E+00 -.520E+00   -.193E-03 -.137E-02 0.608E-03
   0.604E+00 0.106E+03 0.199E+01   -.572E+00 -.107E+03 -.146E+01   -.434E-01 0.335E+00 -.556E+00   0.189E-04 0.142E-02 0.383E-03
   0.340E+00 -.103E+03 0.472E+01   -.340E+00 0.103E+03 -.526E+01   -.289E-01 -.281E+00 0.561E+00   -.137E-03 -.862E-03 -.465E-03
   -.129E+00 -.589E+02 0.344E+01   0.121E+00 0.588E+02 -.339E+01   0.268E-02 0.602E-01 0.356E-02   -.435E-04 0.389E-02 -.950E-03
   -.132E+00 0.715E+02 0.188E+01   0.121E+00 -.713E+02 -.197E+01   0.373E-02 -.934E-01 0.332E-01   -.214E-04 -.391E-02 0.818E-03
   -.105E-02 -.573E+02 0.355E+01   -.952E-02 0.573E+02 -.357E+01   0.352E-02 0.556E-01 -.203E-01   -.893E-04 0.348E-02 0.411E-03
   -.202E-01 0.721E+02 0.908E+00   0.934E-02 -.720E+02 -.849E+00   0.408E-02 -.110E+00 -.335E-01   -.938E-04 -.366E-02 -.325E-03
   -.243E-01 0.273E+02 -.705E+00   0.261E-01 -.273E+02 0.688E+00   -.351E-02 -.569E-01 0.560E-01   -.220E-04 -.142E-02 -.263E-03
   -.303E-01 -.143E+02 0.261E+00   0.310E-01 0.143E+02 -.242E+00   -.244E-02 0.639E-01 -.562E-01   -.653E-04 0.153E-02 0.136E-03
   -.125E-01 0.274E+02 -.136E+01   0.147E-01 -.274E+02 0.140E+01   -.323E-02 -.552E-01 -.649E-01   -.511E-04 -.142E-02 0.890E-04
   0.166E-01 -.146E+02 0.123E+01   -.131E-01 0.145E+02 -.126E+01   -.377E-02 0.602E-01 0.688E-01   -.630E-04 0.147E-02 -.835E-04
   0.783E+00 -.132E+03 -.577E+02   -.773E+00 0.131E+03 0.590E+02   0.169E-02 0.139E+01 -.128E+01   0.639E-04 -.233E-02 0.477E-03
   0.200E+01 0.149E+03 0.522E+02   -.198E+01 -.148E+03 -.536E+02   0.265E-01 -.144E+01 0.132E+01   -.499E-03 0.436E-02 -.329E-04
   0.232E+01 -.140E+03 0.399E+02   -.232E+01 0.139E+03 -.412E+02   0.304E-01 0.138E+01 0.127E+01   -.179E-04 -.262E-02 -.160E-02
   0.252E+01 0.152E+03 -.467E+02   -.256E+01 -.151E+03 0.480E+02   0.570E-01 -.159E+01 -.135E+01   0.287E-04 0.552E-02 0.125E-02
   -.608E-01 0.105E+03 0.361E+00   0.690E-01 -.105E+03 -.844E+00   0.790E-02 0.257E+00 0.531E+00   -.828E-04 0.133E-02 -.960E-03
   -.295E+00 -.895E+02 -.142E+01   0.315E+00 0.898E+02 0.193E+01   -.461E-02 -.287E+00 -.559E+00   -.361E-04 0.133E-03 0.969E-03
   0.108E+00 0.106E+03 -.550E+01   -.102E+00 -.106E+03 0.603E+01   -.902E-02 0.297E+00 -.567E+00   -.172E-03 0.125E-02 0.767E-03
   0.315E+00 -.911E+02 0.624E+01   -.280E+00 0.914E+02 -.679E+01   -.458E-01 -.325E+00 0.556E+00   -.596E-04 0.341E-04 -.464E-03
   -.144E+00 -.555E+02 -.156E+01   0.137E+00 0.554E+02 0.162E+01   0.279E-04 0.560E-01 -.286E-02   0.119E-04 0.362E-02 -.743E-03
   -.934E-01 0.687E+02 0.425E+00   0.891E-01 -.686E+02 -.478E+00   -.194E-02 -.435E-01 -.121E-02   -.784E-04 -.347E-02 0.631E-03
   -.471E-01 -.566E+02 -.282E+01   0.328E-01 0.566E+02 0.279E+01   0.672E-02 0.359E-01 -.101E-01   -.778E-04 0.349E-02 0.552E-03
   -.587E-01 0.692E+02 0.131E+01   0.403E-01 -.691E+02 -.127E+01   0.708E-02 -.598E-01 -.254E-02   -.722E-04 -.313E-02 -.669E-03
   -.283E-01 0.276E+02 -.105E+01   0.315E-01 -.276E+02 0.103E+01   -.297E-02 -.681E-01 0.651E-01   -.453E-04 -.172E-02 -.145E-03
   -.318E-01 -.160E+02 -.191E+01   0.332E-01 0.159E+02 0.193E+01   -.149E-02 0.596E-01 -.608E-01   -.152E-04 0.167E-02 0.220E-04
   0.616E-02 0.277E+02 -.172E+00   -.416E-02 -.276E+02 0.204E+00   -.320E-02 -.507E-01 -.726E-01   -.369E-04 -.171E-02 0.140E-03
   -.248E-02 -.154E+02 -.211E+01   0.579E-02 0.154E+02 0.208E+01   -.377E-02 0.628E-01 0.705E-01   -.181E-04 0.161E-02 -.260E-03
   0.289E+01 -.160E+03 -.605E+02   -.288E+01 0.158E+03 0.619E+02   0.129E-01 0.157E+01 -.133E+01   0.132E-03 -.584E-02 0.712E-03
   0.279E+01 0.163E+03 0.434E+02   -.280E+01 -.162E+03 -.448E+02   0.309E-01 -.152E+01 0.134E+01   0.613E-03 0.696E-02 -.133E-02
   0.307E+01 -.162E+03 0.501E+02   -.306E+01 0.161E+03 -.515E+02   0.345E-01 0.150E+01 0.132E+01   0.351E-03 -.623E-02 -.154E-02
   0.270E+01 0.158E+03 -.603E+02   -.267E+01 -.157E+03 0.617E+02   0.116E-02 -.146E+01 -.132E+01   0.739E-04 0.507E-02 0.119E-02
   0.135E+00 0.112E+03 -.271E+00   -.117E+00 -.112E+03 -.226E+00   -.313E-02 0.317E+00 0.550E+00   -.118E-04 0.989E-03 -.780E-03
   -.469E-01 -.992E+02 -.877E+01   0.542E-01 0.996E+02 0.929E+01   -.154E-02 -.317E+00 -.551E+00   0.355E-04 -.821E-03 0.797E-03
   0.267E+00 0.112E+03 -.258E+01   -.244E+00 -.112E+03 0.309E+01   -.219E-01 0.371E+00 -.514E+00   -.162E-03 0.113E-02 0.300E-03
   0.140E+00 -.961E+02 -.513E+01   -.128E+00 0.964E+02 0.459E+01   -.288E-01 -.312E+00 0.572E+00   -.508E-04 -.268E-03 -.725E-03
   -.117E+00 -.611E+02 -.231E+01   0.103E+00 0.610E+02 0.236E+01   0.893E-02 0.548E-01 0.143E-01   -.908E-04 0.390E-02 -.703E-03
   -.119E+00 0.711E+02 -.209E+01   0.103E+00 -.710E+02 0.203E+01   0.100E-01 -.583E-01 0.525E-02   -.692E-04 -.375E-02 0.895E-03
   0.199E-01 -.617E+02 -.228E+00   -.151E-01 0.616E+02 0.199E+00   -.438E-02 0.488E-01 -.254E-01   0.720E-04 0.359E-02 0.498E-03
   -.445E-01 0.703E+02 -.246E+01   0.412E-01 -.702E+02 0.251E+01   0.118E-02 -.663E-01 0.932E-02   -.216E-04 -.330E-02 -.504E-03
   0.255E-01 0.275E+02 0.170E+01   -.237E-01 -.274E+02 -.173E+01   -.287E-02 -.454E-01 0.650E-01   0.837E-04 -.168E-02 0.648E-04
   0.309E-01 -.162E+02 0.170E+01   -.306E-01 0.162E+02 -.166E+01   -.146E-02 0.612E-01 -.676E-01   0.695E-04 0.159E-02 0.165E-03
   -.172E-01 0.274E+02 0.163E+01   0.169E-01 -.274E+02 -.160E+01   -.129E-02 -.527E-01 -.683E-01   0.988E-04 -.173E-02 0.300E-03
   -.162E-02 -.166E+02 0.802E+00   0.728E-03 0.165E+02 -.832E+00   -.107E-02 0.658E-01 0.624E-01   0.924E-04 0.178E-02 -.137E-03
   0.363E+01 -.150E+03 -.374E+02   -.369E+01 0.148E+03 0.387E+02   0.669E-01 0.150E+01 -.123E+01   0.175E-03 -.581E-02 0.230E-02
   0.298E+01 0.164E+03 0.595E+02   -.300E+01 -.162E+03 -.608E+02   0.246E-01 -.156E+01 0.128E+01   0.473E-04 0.813E-02 -.693E-03
   0.453E+01 -.139E+03 0.658E+02   -.442E+01 0.138E+03 -.672E+02   -.507E-01 0.150E+01 0.135E+01   0.872E-03 -.554E-02 -.701E-03
   0.379E+01 0.166E+03 -.472E+02   -.366E+01 -.164E+03 0.487E+02   -.885E-01 -.146E+01 -.137E+01   0.377E-03 0.874E-02 0.776E-03
   0.511E+00 0.108E+03 0.646E+01   -.475E+00 -.108E+03 -.697E+01   -.561E-01 0.366E+00 0.507E+00   0.175E-03 0.169E-02 -.783E-03
   0.446E+00 -.100E+03 0.370E+01   -.417E+00 0.101E+03 -.317E+01   -.449E-01 -.352E+00 -.543E+00   0.125E-03 -.101E-02 0.666E-03
   0.169E-01 0.106E+03 0.177E+01   0.386E-02 -.106E+03 -.128E+01   -.805E-02 0.313E+00 -.519E+00   0.209E-03 0.156E-02 0.634E-03
   0.765E-01 -.103E+03 0.499E+01   -.511E-01 0.103E+03 -.551E+01   -.272E-01 -.237E+00 0.555E+00   0.423E-03 -.111E-02 -.610E-03
   0.120E+00 -.589E+02 0.348E+01   -.123E+00 0.588E+02 -.344E+01   -.292E-04 0.836E-01 -.664E-02   0.126E-03 0.366E-02 -.372E-03
   0.264E-01 0.714E+02 0.203E+01   -.429E-01 -.713E+02 -.207E+01   0.716E-02 -.842E-01 0.111E-01   0.557E-04 -.367E-02 0.440E-03
   -.340E-01 -.571E+02 0.358E+01   0.246E-01 0.570E+02 -.362E+01   0.415E-02 0.371E-01 -.216E-01   0.624E-04 0.352E-02 0.617E-03
   -.315E-01 0.719E+02 0.756E+00   0.309E-01 -.718E+02 -.717E+00   -.394E-02 -.635E-01 0.184E-02   0.836E-04 -.379E-02 -.706E-03
   0.253E-01 0.274E+02 -.722E+00   -.252E-01 -.273E+02 0.695E+00   -.234E-02 -.637E-01 0.622E-01   0.404E-04 -.134E-02 -.216E-03
   0.312E-01 -.143E+02 0.269E+00   -.304E-01 0.142E+02 -.233E+00   -.200E-02 0.521E-01 -.655E-01   0.652E-04 0.149E-02 0.869E-04
   0.171E-01 0.274E+02 -.137E+01   -.151E-01 -.273E+02 0.140E+01   -.325E-02 -.585E-01 -.620E-01   0.669E-04 -.142E-02 0.713E-04
   -.127E-01 -.145E+02 0.124E+01   0.136E-01 0.145E+02 -.127E+01   -.157E-02 0.638E-01 0.620E-01   0.690E-04 0.153E-02 -.149E-03
   0.494E+01 -.135E+03 -.578E+02   -.496E+01 0.133E+03 0.591E+02   0.234E-01 0.151E+01 -.131E+01   -.323E-03 -.231E-02 0.121E-02
   0.323E+01 0.151E+03 0.527E+02   -.326E+01 -.149E+03 -.540E+02   0.390E-01 -.146E+01 0.123E+01   0.450E-03 0.464E-02 -.734E-03
   0.404E+01 -.136E+03 0.385E+02   -.400E+01 0.134E+03 -.398E+02   0.906E-02 0.139E+01 0.128E+01   0.577E-03 -.297E-02 -.188E-02
   0.350E+01 0.151E+03 -.465E+02   -.347E+01 -.150E+03 0.479E+02   -.222E-01 -.159E+01 -.138E+01   0.886E-03 0.712E-02 0.222E-02
   0.424E+00 0.105E+03 0.271E+00   -.400E+00 -.105E+03 -.786E+00   -.310E-01 0.310E+00 0.556E+00   0.957E-04 0.142E-02 -.105E-02
   0.625E+00 -.895E+02 -.117E+01   -.613E+00 0.898E+02 0.172E+01   -.314E-01 -.321E+00 -.567E+00   -.889E-05 -.268E-03 0.826E-03
   0.436E+00 0.106E+03 -.575E+01   -.396E+00 -.106E+03 0.626E+01   -.595E-01 0.245E+00 -.556E+00   0.451E-03 0.135E-02 0.826E-03
   0.203E+00 -.905E+02 0.660E+01   -.195E+00 0.907E+02 -.709E+01   -.405E-02 -.247E+00 0.527E+00   0.132E-03 -.573E-03 -.522E-03
   0.118E+00 -.555E+02 -.172E+01   -.123E+00 0.554E+02 0.174E+01   0.923E-03 0.198E-01 0.309E-01   -.688E-05 0.347E-02 -.608E-03
   0.836E-01 0.689E+02 0.293E+00   -.809E-01 -.688E+02 -.343E+00   -.413E-02 -.742E-01 0.141E-01   0.184E-03 -.331E-02 0.364E-03
   -.198E-01 -.564E+02 -.271E+01   0.109E-01 0.563E+02 0.269E+01   0.185E-02 0.836E-02 -.326E-01   0.905E-04 0.351E-02 0.720E-03
   -.628E-01 0.690E+02 0.128E+01   0.464E-01 -.690E+02 -.123E+01   0.867E-02 -.473E-01 -.231E-02   0.674E-04 -.334E-02 -.921E-03
   0.324E-01 0.276E+02 -.106E+01   -.301E-01 -.276E+02 0.103E+01   -.343E-02 -.617E-01 0.733E-01   0.549E-04 -.165E-02 -.140E-03
   0.338E-01 -.160E+02 -.189E+01   -.310E-01 0.159E+02 0.193E+01   -.356E-02 0.577E-01 -.695E-01   0.198E-04 0.168E-02 0.465E-04
   -.761E-02 0.276E+02 -.171E+00   0.548E-02 -.276E+02 0.207E+00   -.859E-03 -.443E-01 -.741E-01   0.282E-04 -.184E-02 0.203E-03
   0.284E-02 -.153E+02 -.211E+01   -.505E-02 0.153E+02 0.208E+01   0.145E-03 0.557E-01 0.725E-01   0.142E-04 0.165E-02 -.272E-03
   0.316E+01 -.160E+03 -.605E+02   -.319E+01 0.159E+03 0.619E+02   0.327E-01 0.150E+01 -.126E+01   0.111E-03 -.561E-02 0.101E-02
   0.242E+01 0.163E+03 0.437E+02   -.245E+01 -.162E+03 -.450E+02   0.593E-01 -.149E+01 0.127E+01   -.175E-03 0.618E-02 -.116E-02
   0.320E+01 -.162E+03 0.506E+02   -.319E+01 0.161E+03 -.519E+02   0.225E-01 0.152E+01 0.133E+01   0.685E-03 -.696E-02 -.184E-02
   0.329E+01 0.158E+03 -.611E+02   -.327E+01 -.157E+03 0.625E+02   -.291E-02 -.147E+01 -.132E+01   0.876E-03 0.549E-02 0.921E-03
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 -----------------------------------------------------------------------------------------------
   0.457E+03 0.903E+00 -.765E+00   0.277E-12 -.313E-12 0.142E-13   -.457E+03 -.774E+00 0.794E+00   0.103E+00 0.913E-01 0.372E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.002365     -0.006517      0.040666
      0.00000     12.39458      3.05075        -0.000162      0.014190     -0.039952
      1.93346     10.46111      5.78509        -0.000531     -0.014072     -0.036289
      1.93346     12.39458      1.68358        -0.001087      0.016251      0.033055
      0.01394     18.25409      4.40389         0.044245     -0.020387      0.051069
      0.01295      4.59268      3.05670         0.028600     -0.037517      0.021528
      1.95116     18.24078      5.79825        -0.009149      0.040672     -0.100578
      1.94946      4.60537      1.66733        -0.000156     -0.089804      0.021002
     -0.00796      6.58222      4.39907         0.009847     -0.051087      0.033363
     -0.00346     16.26473      3.06398         0.025610      0.078502     -0.031272
      1.92516      6.58659      5.79828        -0.010742      0.015560     -0.023684
      1.93371     16.26636      1.67034        -0.029296      0.001063      0.020138
      0.00000     14.32804      4.41792        -0.005757     -0.025502      0.053553
      0.00000      8.52765      3.05075        -0.007170      0.007014     -0.050688
      1.93346     14.32804      5.78509        -0.007065     -0.023932     -0.043037
      1.93346      8.52765      1.68358        -0.006792      0.001389      0.025254
      0.00000     10.46111      9.88659        -0.001668     -0.015553      0.038167
      0.00000     12.39458      8.51942        -0.001778      0.016103     -0.037087
      1.93346     10.46111     11.25376        -0.001004     -0.015862     -0.030806
      1.93346     12.39458      7.15225        -0.000246      0.014795      0.032214
      0.01097     18.25707      9.86776         0.011694     -0.017979      0.072605
      0.01333      4.60349      8.53653         0.043199     -0.009298     -0.062241
      1.94481     18.24879     11.26043         0.031409     -0.001173     -0.051863
      1.94784      4.61034      7.14246         0.022544     -0.086767      0.008261
     -0.00465      6.58902      9.87067         0.016117     -0.027888      0.045652
     -0.00410     16.26855      8.53708         0.015099      0.022378     -0.047442
      1.93098      6.58952     11.26555        -0.003870     -0.024475     -0.035079
      1.93118     16.26506      7.14238        -0.011257     -0.011087      0.012741
      0.00000     14.32804      9.88659        -0.006987     -0.029943      0.058295
      0.00000      8.52765      8.51942        -0.006287      0.033240     -0.053524
      1.93346     14.32804     11.25376        -0.007536     -0.028672     -0.045017
      1.93346      8.52765      7.15225        -0.011267      0.022348      0.034669
      0.00000     10.46111     15.35526         0.000180     -0.017006      0.048676
      0.00000     12.39458     13.98809        -0.000034      0.016800     -0.040692
      1.93346     10.46111      0.31642        -0.001170     -0.007730     -0.040369
      1.93346     12.39458     12.62092        -0.000397      0.013436      0.041452
      0.01268     18.24781     15.33261         0.024567      0.048998      0.055516
      0.01819      4.60025     14.00481         0.025248     -0.054689     -0.058010
      1.94496     18.24303      0.32357         0.045186      0.051673     -0.031070
      1.95052      4.60877     12.60664         0.027092     -0.031750      0.047658
     -0.00500      6.58454     15.33639         0.014719      0.006457      0.051408
     -0.00366     16.26484     14.00020         0.005871      0.009173     -0.038149
      1.92805      6.58502      0.32703         0.001176      0.028359     -0.003282
      1.92903     16.26982     12.60250        -0.016949     -0.019436      0.028260
      0.00000     14.32804     15.35526        -0.004988     -0.034569      0.060921
      0.00000      8.52765     13.98809        -0.005770      0.022390     -0.057306
      1.93346     14.32804      0.31642         0.000510     -0.022690     -0.053973
      1.93346      8.52765     12.62092        -0.002054      0.025534      0.050694
      3.86693     10.46111      4.41792        -0.000902     -0.002373      0.030049
      3.86693     12.39458      3.05075        -0.000943      0.014446     -0.032110
      5.80039     10.46111      5.78509        -0.001424     -0.013984     -0.040492
      5.80039     12.39458      1.68358        -0.001794      0.015183      0.032416
      3.88502     18.24622      4.40080         0.012776      0.025908      0.075195
      3.88305      4.61064      3.06611         0.006849     -0.086760     -0.040615
      5.81605     18.24710      5.80167         0.066076      0.032705     -0.099086
      5.81373      4.60943      1.66527         0.040563     -0.051706      0.038911
      3.86203      6.58704      4.40825        -0.020415      0.036216     -0.009749
      3.86947     16.26746      3.06203        -0.015809     -0.027665     -0.013096
      5.79522      6.58851      5.79872         0.012969     -0.002486     -0.026941
      5.80055     16.26359      1.66619        -0.001350      0.027478      0.034022
      3.86693     14.32804      4.41792        -0.003168     -0.009707      0.030863
      3.86693      8.52765      3.05075        -0.009245      0.010284     -0.028000
      5.80039     14.32804      5.78509        -0.005108     -0.043451     -0.062878
      5.80039      8.52765      1.68358        -0.004398      0.034413      0.039650
      3.86693     10.46111      9.88659        -0.002117     -0.016553      0.033871
      3.86693     12.39458      8.51942        -0.001061      0.012483     -0.029776
      5.80039     10.46111     11.25376        -0.001104     -0.015576     -0.030694
      5.80039     12.39458      7.15225        -0.000564      0.015777      0.037865
      3.88131     18.24054      9.87002         0.004891      0.053817      0.041044
      3.88808      4.60316      8.53263         0.008877     -0.021832     -0.080095
      5.81233     18.24232     11.26636         0.044849      0.027734     -0.081354
      5.82083      4.60561      7.13274         0.010161     -0.084909      0.022807
      3.86755      6.58499      9.87065        -0.007090      0.012511      0.039832
      3.86710     16.26285      8.53158        -0.018861     -0.000706     -0.015601
      5.80026      6.59129     11.26985        -0.019597     -0.045326     -0.043891
      5.79902     16.26417      7.13840         0.004375      0.027541      0.035816
      3.86693     14.32804      9.88659        -0.003530     -0.048327      0.052057
      3.86693      8.52765      8.51942        -0.001249      0.011020     -0.036253
      5.80039     14.32804     11.25376        -0.006865     -0.055370     -0.056992
      5.80039      8.52765      7.15225        -0.007628      0.036348      0.046087
      3.86693     10.46111     15.35526        -0.000959     -0.015097      0.043170
      3.86693     12.39458     13.98809        -0.000649      0.017207     -0.036732
      5.80039     10.46111      0.31642        -0.002883     -0.005323     -0.039128
      5.80039     12.39458     12.62092        -0.001975      0.012210      0.041043
      3.88288     18.24548     15.33725         0.007948      0.045738      0.065641
      3.88428      4.60939     14.00135         0.020335     -0.066326     -0.067123
      5.81668     18.24558      0.32775         0.029733      0.062182     -0.023072
      5.82057      4.60714     12.60739         0.020598     -0.036426      0.045789
      3.86368      6.58695     15.34087        -0.018958      0.019805      0.022478
      3.86165     16.26551     13.99904         0.011458     -0.001203     -0.022653
      5.79728      6.59207      0.32484        -0.003792     -0.037080      0.011853
      5.79726     16.26259     12.60698        -0.013280      0.029305      0.029448
      3.86693     14.32804     15.35526        -0.013611     -0.032633      0.048483
      3.86693      8.52765     13.98809        -0.009429      0.023796     -0.046536
      5.80039     14.32804      0.31642        -0.005582     -0.045777     -0.077981
      5.80039      8.52765     12.62092        -0.005127      0.047315      0.069809
      7.34685     24.94430      8.62095        -0.552583     -0.019442     -0.015500
      0.09667      3.26804      4.11523        -0.016578      0.145283     -0.030431
      2.03008      3.29666      0.58984         0.144271      0.089293      0.177706
      0.09682      3.29775      9.61246         0.073088      0.044138     -0.099855
      2.03254      3.30880      6.05537         0.074280      0.066179      0.157720
      0.10575      3.29390     15.08361        -0.089501      0.070302     -0.035993
      2.03667      3.30472     11.52702        -0.061776      0.023861      0.000797
      3.96555      3.30994      4.15305         0.113441      0.069480     -0.229799
      5.90433      3.30263      0.58687        -0.080185      0.055516      0.042149
      3.96797      3.30295      9.61622        -0.000730      0.025705     -0.061507
      5.91390      3.30576      6.04369         0.003656      0.070717      0.176426
      3.96194      3.30246     15.07925         0.035922      0.066453     -0.082499
      5.90730      3.30755     11.52245        -0.082803      0.020041      0.024127
      0.09963     19.56898      3.33832        -0.059577     -0.065249     -0.048170
      2.03723     19.54734      6.87136        -0.014233      0.006710      0.009408
      0.09766     19.56339      8.79493        -0.038292     -0.019646     -0.016839
      2.03867     19.54803     12.34231        -0.082224      0.005083      0.034717
      0.10468     19.55183     14.25180        -0.083803     -0.038746     -0.000622
      2.03331     19.54763      1.40345        -0.075510     -0.024729      0.031377
      3.96529     19.54311      3.31357        -0.025509     -0.012598      0.047887
      5.91581     19.55320      6.87967        -0.073971     -0.025589     -0.045678
      3.96697     19.54216      8.78586         0.067277     -0.054605      0.122504
      5.90162     19.55000     12.33969        -0.095857      0.004890      0.038904
      3.96957     19.54807     14.25528        -0.053872     -0.038146      0.022236
      5.90907     19.54442      1.41465        -0.112380     -0.019305     -0.005632
      7.07784      3.19862      4.77584         0.023439      0.016447     -0.032086
      1.27378      3.21630     -0.05746        -0.108036      0.004238     -0.092156
      7.07371      3.22265     10.26244        -0.067735      0.003203      0.067834
      1.27847      3.22221      5.40780        -0.116743     -0.005622     -0.073264
      7.07769      3.21694     15.73470         0.049483      0.019159     -0.047933
      1.27314      3.22391     10.88027         0.043690      0.009035      0.028035
      3.20125      3.23522      4.78979        -0.114672     -0.017443      0.135421
      5.13613      3.22242     -0.05301         0.042305     -0.005882     -0.016346
      3.20345      3.23034     10.26069         0.004218     -0.007303      0.029143
      5.13987      3.21170      5.41607        -0.014304      0.033454     -0.066251
      3.20180      3.23059     15.72708        -0.034365     -0.014247      0.039922
      5.14110      3.22493     10.87806         0.050532      0.020141      0.030613
      7.07819     19.63923      2.67820         0.060840     -0.016655      0.057399
      1.27857     19.63755      7.51979         0.008538     -0.016417     -0.012525
      7.07998     19.63436      8.13125         0.034830     -0.020368      0.045997
      1.27589     19.62726     12.99232         0.063430     -0.012353     -0.043061
      7.07636     19.63495     13.60184         0.060357     -0.031355      0.049709
      1.27787     19.62971      2.05991         0.037589     -0.015898     -0.061489
      3.20102     19.61381      2.66747         0.025049      0.006645     -0.013651
      5.15091     19.63242      7.52272        -0.006620     -0.004013      0.025638
      3.20446     19.61653      8.14301        -0.045962      0.018083     -0.077856
      5.13854     19.62945     12.98921         0.072629     -0.014241     -0.037164
      3.20568     19.62221     13.60779         0.044709     -0.002908      0.009758
      5.13962     19.63242      2.05697         0.099992     -0.043576     -0.060556
      6.56443     27.03596     10.36960         0.033975      0.049318     -0.002193
      5.50170     26.16684     11.50013        -0.085928      0.060106      0.055522
      7.26541     26.22061     11.79434        -0.049775      0.006071      0.040046
      7.07470     23.45541     11.68917        -0.037294     -0.002720      0.052462
      5.33872     23.79030     11.42580        -0.131372     -0.045626      0.070148
      6.25364     22.85658     10.22237         0.032168     -0.029193      0.011077
      6.30935     27.16252      7.20475         0.059441      0.100253      0.097871
      6.60375     26.44590      5.59315        -0.191440      0.034023      0.185387
      4.96911     26.38763      6.32404        -0.072753      0.073468      0.005982
      4.80893     23.97397      6.24821        -0.069871     -0.067079      0.000004
      6.42385     23.74596      5.50744        -0.178137     -0.019964      0.160325
      6.03156     22.97411      7.07062         0.047471     -0.106036      0.082120
      0.46935     26.15527      8.59298         0.114964      0.140823     -0.010048
      0.31642     23.64013      8.50353         0.073723     -0.120318     -0.015603
      6.63029     24.93344     10.20899         0.133007      0.025288     -0.177969
      6.36380     25.05450      7.18256         0.335428     -0.029467      0.644327
      6.48751     26.14602     11.00795         0.095516     -0.288550     -0.132132
      6.31344     23.70179     10.92233         0.159100      0.212581     -0.160223
      6.04665     26.32224      6.55513         0.142139     -0.251079     -0.477623
      5.88545     23.88224      6.47714         0.142516      0.244617     -0.430800
 -----------------------------------------------------------------------------------
    total drift:                               -0.011719      0.220653      0.065944


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6505000674 eV

  energy  without entropy=     -902.7372823570  energy(sigma->0) =     -902.67942750
 
 d Force =-0.3885578E-02[-0.261E-01, 0.184E-01]  d Energy =-0.3805314E-02-0.803E-04
 d Force =-0.1094018E+03[-0.109E+03,-0.109E+03]  d Ewald  =-0.1094021E+03 0.275E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.4124385E-02  (-0.5063749E+00)
 number of electron     595.9999779 magnetization 
 augmentation part       -4.7271863 magnetization 

  free energy =  -0.902646367580E+03  energy without entropy=  -0.902738909667E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1278259E-01  (-0.1405968E-01)
 number of electron     595.9999779 magnetization 
 augmentation part       -4.7182857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8174
  0.8174

  free energy =  -0.902659150169E+03  energy without entropy=  -0.902741218287E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.7554106E-04  (-0.5898505E-03)
 number of electron     595.9999779 magnetization 
 augmentation part       -4.7125727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  0.9412  0.6092

  free energy =  -0.902659074628E+03  energy without entropy=  -0.902755595030E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.5959924E-03  (-0.2325768E-03)
 number of electron     595.9999779 magnetization 
 augmentation part       -4.7217386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1612
  2.0976  1.0376  0.3484

  free energy =  -0.902658478636E+03  energy without entropy=  -0.902740281815E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2685410E-03  (-0.2070711E-03)
 number of electron     595.9999779 magnetization 
 augmentation part       -4.7219664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1296
  2.2698  0.9555  0.9555  0.3378

  free energy =  -0.902658210095E+03  energy without entropy=  -0.902747896437E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1800999E-04  (-0.5254782E-04)
 number of electron     595.9999779 magnetization 
 augmentation part       -4.7209928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1158
  2.3964  0.3390  0.9974  0.9974  0.8486

  free energy =  -0.902658228105E+03  energy without entropy=  -0.902746803023E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2570836E-05  (-0.1574669E-04)
 number of electron     595.9999779 magnetization 
 augmentation part       -4.7200945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1031
  2.4174  0.3389  0.9579  0.9579  0.9731  0.9731

  free energy =  -0.902658225534E+03  energy without entropy=  -0.902746548960E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   8)  ---------------------------------------



 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.1991124E-05  (-0.1672723E-05)
 number of electron     595.9999779 magnetization 
 augmentation part       -4.7200945 magnetization 

  free energy =  -0.902658223543E+03  energy without entropy=  -0.902746451577E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6388       2 -87.6383       3 -87.6348       4 -87.6352       5 -88.0127
       6 -88.0097       7 -88.0118       8 -88.0106       9 -87.6270      10 -87.6232
      11 -87.6185      12 -87.6211      13 -87.6482      14 -87.6511      15 -87.6439
      16 -87.6469      17 -87.6362      18 -87.6374      19 -87.6344      20 -87.6347
      21 -88.0161      22 -88.0196      23 -88.0138      24 -88.0198      25 -87.6218
      26 -87.6232      27 -87.6219      28 -87.6178      29 -87.6471      30 -87.6448
      31 -87.6436      32 -87.6433      33 -87.6375      34 -87.6363      35 -87.6352
      36 -87.6351      37 -88.0217      38 -88.0221      39 -88.0201      40 -88.0166
      41 -87.6228      42 -87.6204      43 -87.6212      44 -87.6204      45 -87.6462
      46 -87.6474      47 -87.6427      48 -87.6445      49 -87.6340      50 -87.6342
      51 -87.6361      52 -87.6364      53 -88.0201      54 -88.0165      55 -88.0233
      56 -88.0116      57 -87.6173      58 -87.6197      59 -87.6189      60 -87.6177
      61 -87.6449      62 -87.6449      63 -87.6461      64 -87.6461      65 -87.6347
      66 -87.6343      67 -87.6347      68 -87.6366      69 -88.0108      70 -88.0242
      71 -88.0141      72 -88.0221      73 -87.6232      74 -87.6152      75 -87.6197
      76 -87.6240      77 -87.6418      78 -87.6448      79 -87.6421      80 -87.6441
      81 -87.6351      82 -87.6341      83 -87.6354      84 -87.6346      85 -88.0182
      86 -88.0151      87 -88.0223      88 -88.0211      89 -87.6184      90 -87.6206
      91 -87.6206      92 -87.6192      93 -87.6443      94 -87.6441      95 -87.6426
      96 -87.6429      97 -86.2724      98 -74.7913      99 -74.7930     100 -74.8139
     101 -74.8213     102 -74.8040     103 -74.8091     104 -74.7999     105 -74.8075
     106 -74.8116     107 -74.7969     108 -74.7985     109 -74.8107     110 -74.8032
     111 -74.8106     112 -74.7999     113 -74.8032     114 -74.8132     115 -74.8165
     116 -74.8113     117 -74.8327     118 -74.8030     119 -74.8073     120 -74.8041
     121 -74.7948     122 -38.1773     123 -38.1785     124 -38.1869     125 -38.2353
     126 -38.1702     127 -38.1768     128 -38.1946     129 -38.1690     130 -38.1824
     131 -38.1664     132 -38.1851     133 -38.1650     134 -38.1672     135 -38.1966
     136 -38.1669     137 -38.1559     138 -38.1719     139 -38.1924     140 -38.1786
     141 -38.1927     142 -38.1792     143 -38.1556     144 -38.1693     145 -38.1423
     146 -35.0398     147 -34.8473     148 -34.7082     149 -34.6999     150 -34.8478
     151 -35.0235     152 -35.0658     153 -34.6485     154 -34.7931     155 -34.7833
     156 -34.6433     157 -35.0577     158 -33.5389     159 -33.5188     160 -65.9791
     161 -66.0186     162 -52.1269     163 -52.1221     164 -52.1384     165 -52.1341
 
 
 
 E-fermi :   2.2698     XC(G=0):  -6.8104     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4949      2.00000
      2     -19.4935      2.00000
      3     -19.4681      2.00000
      4     -19.4655      2.00000
      5     -19.4602      2.00000
      6     -19.4567      2.00000
      7     -19.0156      2.00000
      8     -19.0080      2.00000
      9     -18.9981      2.00000
     10     -18.9953      2.00000
     11     -18.9949      2.00000
     12     -18.9938      2.00000
     13     -18.9912      2.00000
     14     -18.9911      2.00000
     15     -18.9903      2.00000
     16     -18.9873      2.00000
     17     -18.9855      2.00000
     18     -18.9854      2.00000
     19     -18.5764      2.00000
     20     -18.5745      2.00000
     21     -18.5701      2.00000
     22     -18.5675      2.00000
     23     -18.5319      2.00000
     24     -18.5309      2.00000
     25     -15.3991      2.00000
     26     -15.1572      2.00000
     27     -10.5520      2.00000
     28     -10.4951      2.00000
     29     -10.2268      2.00000
     30      -9.8888      2.00000
     31      -9.7576      2.00000
     32      -9.7566      2.00000
     33      -9.4403      2.00000
     34      -9.4372      2.00000
     35      -9.4261      2.00000
     36      -9.0221      2.00000
     37      -9.0179      2.00000
     38      -8.9111      2.00000
     39      -8.7590      2.00000
     40      -8.6003      2.00000
     41      -8.5973      2.00000
     42      -8.3877      2.00000
     43      -8.3874      2.00000
     44      -8.3365      2.00000
     45      -8.2638      2.00000
     46      -8.2626      2.00000
     47      -8.2500      2.00000
     48      -8.2484      2.00000
     49      -8.1166      2.00000
     50      -8.1115      2.00000
     51      -8.1101      2.00000
     52      -8.1089      2.00000
     53      -8.1054      2.00000
     54      -8.0992      2.00000
     55      -8.0985      2.00000
     56      -8.0282      2.00000
     57      -8.0245      2.00000
     58      -8.0135      2.00000
     59      -8.0106      2.00000
     60      -8.0093      2.00000
     61      -8.0086      2.00000
     62      -8.0056      2.00000
     63      -8.0005      2.00000
     64      -7.8038      2.00000
     65      -7.8023      2.00000
     66      -7.7995      2.00000
     67      -7.7970      2.00000
     68      -7.7756      2.00000
     69      -7.7707      2.00000
     70      -7.6671      2.00000
     71      -7.4213      2.00000
     72      -7.4185      2.00000
     73      -7.3837      2.00000
     74      -7.3831      2.00000
     75      -7.3817      2.00000
     76      -7.3790      2.00000
     77      -7.1886      2.00000
     78      -7.1801      2.00000
     79      -7.1771      2.00000
     80      -7.1674      2.00000
     81      -6.9872      2.00000
     82      -6.9833      2.00000
     83      -6.9627      2.00000
     84      -6.8672      2.00000
     85      -6.8666      2.00000
     86      -6.7647      2.00000
     87      -6.7631      2.00000
     88      -6.7623      2.00000
     89      -6.7607      2.00000
     90      -6.4374      2.00000
     91      -6.1764      2.00000
     92      -6.1721      2.00000
     93      -6.1495      2.00000
     94      -6.1460      2.00000
     95      -6.1169      2.00000
     96      -6.0877      2.00000
     97      -6.0848      2.00000
     98      -6.0599      2.00000
     99      -6.0395      2.00000
    100      -6.0372      2.00000
    101      -6.0352      2.00000
    102      -6.0346      2.00000
    103      -5.6719      2.00000
    104      -5.4663      2.00000
    105      -5.4607      2.00000
    106      -5.4082      2.00000
    107      -5.4014      2.00000
    108      -5.3760      2.00000
    109      -5.3749      2.00000
    110      -5.3734      2.00000
    111      -5.3727      2.00000
    112      -5.1097      2.00000
    113      -5.1096      2.00000
    114      -5.1095      2.00000
    115      -5.1093      2.00000
    116      -5.0744      2.00000
    117      -5.0027      2.00000
    118      -5.0011      2.00000
    119      -4.8536      2.00000
    120      -4.8520      2.00000
    121      -4.8465      2.00000
    122      -4.8431      2.00000
    123      -4.6743      2.00000
    124      -4.6663      2.00000
    125      -4.6640      2.00000
    126      -4.6620      2.00000
    127      -4.6606      2.00000
    128      -4.6389      2.00000
    129      -4.6363      2.00000
    130      -4.6337      2.00000
    131      -4.6328      2.00000
    132      -4.5086      2.00000
    133      -4.3754      2.00000
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    331       4.0795     -0.00000
    332       4.0807     -0.00000
    333       4.1201     -0.00000
    334       4.1252     -0.00000
    335       4.2199     -0.00000
    336       4.2213     -0.00000
    337       4.2331     -0.00000
    338       4.2349     -0.00000
    339       4.4018     -0.00000
    340       4.4051     -0.00000
    341       4.4068     -0.00000
    342       4.4074     -0.00000
    343       4.4994     -0.00000
    344       4.5043     -0.00000
    345       4.5048     -0.00000
    346       4.5064     -0.00000
    347       4.5072     -0.00000
    348       4.5078     -0.00000
    349       4.5535     -0.00000
    350       4.5553     -0.00000
    351       4.5572     -0.00000
    352       4.5595     -0.00000
    353       4.5856     -0.00000
    354       4.5979     -0.00000
    355       4.8310     -0.00000
    356       4.8317     -0.00000
    357       4.8389     -0.00000
    358       4.8393     -0.00000
    359       4.9664     -0.00000
    360       4.9688     -0.00000
    361       5.0052     -0.00000
    362       5.0055     -0.00000
    363       5.0061     -0.00000
    364       5.0067     -0.00000
    365       5.0099     -0.00000
    366       5.0130     -0.00000
    367       5.1281     -0.00000
    368       5.1314     -0.00000
    369       5.1376     -0.00000
    370       5.1382     -0.00000
    371       5.1519     -0.00000
    372       5.1614     -0.00000
    373       5.3182     -0.00000
    374       5.3273     -0.00000
    375       5.3681     -0.00000
    376       5.3682     -0.00000
    377       5.3688     -0.00000
    378       5.3714     -0.00000
    379       5.4263     -0.00000
    380       5.4280     -0.00000
    381       5.4311     -0.00000
    382       5.4315     -0.00000
    383       5.6651     -0.00000
    384       5.6732     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.414  36.861  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
 -0.000  -0.000   0.000   4.255  -0.000   0.000   7.933  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.933  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.003  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.002  -0.002   0.000   0.000  -0.000  -0.000
  0.001   0.002   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.002  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001  -0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000  -0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23448.31078-33511.67326 23835.17960    59.04420   -43.76619    99.72638
  Hartree 30318.99744-24357.96950 29608.89940    35.75459   -43.28290    69.68423
  E(xc)   -2173.29551 -2176.72242 -2170.35517     0.08122     0.03295     0.07689
  Local  -61189.42673 50364.37943-60783.27703   -91.68881    88.51283  -166.90870
  n-local  2962.20052  2971.28716  2980.46943     0.78482     0.03143     0.80478
  augment  -398.23804  -385.41175  -397.45237    -0.14336    -0.07296    -0.09465
  Kinetic  6762.62697  6809.84735  6611.15429    -3.81448    -1.08013    -3.05940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -6.4735696    -23.9119678    -53.0308451      0.0181631      0.3750262      0.2295243
  in kB       -2.8714578    -10.6065449    -23.5226999      0.0080565      0.1663490      0.1018093
  external PRESSURE =     -12.3335675 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.187E-01 0.276E+02 0.170E+01   0.193E-01 -.275E+02 -.171E+01   -.273E-02 -.587E-01 0.518E-01   0.506E-04 0.468E-03 -.403E-04
   -.224E-01 -.162E+02 0.168E+01   0.264E-01 0.161E+02 -.166E+01   -.431E-02 0.585E-01 -.574E-01   0.312E-04 -.404E-03 -.186E-04
   0.256E-01 0.274E+02 0.164E+01   -.216E-01 -.274E+02 -.160E+01   -.476E-02 -.584E-01 -.736E-01   0.448E-04 0.433E-03 0.280E-04
   0.138E-01 -.166E+02 0.796E+00   -.109E-01 0.165E+02 -.828E+00   -.396E-02 0.603E-01 0.663E-01   0.457E-04 -.381E-03 -.276E-04
   0.170E+01 -.148E+03 -.354E+02   -.171E+01 0.146E+03 0.368E+02   0.445E-01 0.137E+01 -.138E+01   0.738E-04 0.378E-02 -.740E-03
   0.256E+01 0.162E+03 0.572E+02   -.256E+01 -.161E+03 -.586E+02   0.234E-01 -.135E+01 0.148E+01   0.249E-03 -.469E-02 0.317E-03
   0.231E+01 -.141E+03 0.654E+02   -.235E+01 0.140E+03 -.667E+02   0.440E-01 0.143E+01 0.124E+01   0.133E-03 0.299E-02 -.312E-03
   0.209E+01 0.166E+03 -.476E+02   -.218E+01 -.164E+03 0.490E+02   0.100E+00 -.148E+01 -.134E+01   0.105E-03 -.435E-02 0.369E-03
   0.922E-01 0.109E+03 0.684E+01   -.800E-01 -.109E+03 -.726E+01   -.194E-02 0.286E+00 0.452E+00   0.144E-03 -.284E-02 0.377E-03
   -.724E-01 -.100E+03 0.354E+01   0.797E-01 0.101E+03 -.307E+01   0.116E-01 -.274E+00 -.494E+00   0.101E-03 0.255E-02 -.217E-03
   0.626E+00 0.106E+03 0.189E+01   -.592E+00 -.106E+03 -.138E+01   -.388E-01 0.368E+00 -.540E+00   -.377E-04 -.245E-02 -.265E-03
   0.398E+00 -.103E+03 0.484E+01   -.391E+00 0.103E+03 -.536E+01   -.258E-01 -.309E+00 0.549E+00   0.653E-04 0.223E-02 0.325E-03
   -.124E+00 -.589E+02 0.359E+01   0.114E+00 0.588E+02 -.351E+01   0.370E-02 0.110E+00 -.369E-01   0.285E-04 -.570E-03 0.557E-03
   -.123E+00 0.715E+02 0.171E+01   0.110E+00 -.714E+02 -.182E+01   0.453E-02 -.150E+00 0.772E-01   0.117E-04 0.663E-03 -.422E-03
   0.848E-02 -.573E+02 0.346E+01   -.198E-01 0.572E+02 -.349E+01   0.356E-02 0.813E-01 -.280E-03   0.464E-04 -.404E-03 -.148E-03
   -.249E-02 0.720E+02 0.996E+00   -.772E-02 -.719E+02 -.924E+00   0.293E-02 -.139E+00 -.556E-01   0.486E-04 0.540E-03 0.179E-03
   -.212E-01 0.273E+02 -.718E+00   0.226E-01 -.273E+02 0.700E+00   -.321E-02 -.559E-01 0.576E-01   0.111E-04 0.445E-03 0.625E-04
   -.248E-01 -.143E+02 0.252E+00   0.261E-01 0.143E+02 -.233E+00   -.292E-02 0.649E-01 -.569E-01   0.418E-04 -.271E-03 0.457E-04
   -.703E-02 0.274E+02 -.136E+01   0.913E-02 -.274E+02 0.139E+01   -.325E-02 -.575E-01 -.632E-01   0.307E-04 0.438E-03 0.647E-05
   0.206E-01 -.145E+02 0.121E+01   -.170E-01 0.145E+02 -.124E+01   -.397E-02 0.603E-01 0.686E-01   0.348E-04 -.217E-03 0.298E-04
   0.826E+00 -.132E+03 -.578E+02   -.816E+00 0.131E+03 0.592E+02   0.264E-02 0.140E+01 -.131E+01   -.939E-05 0.247E-02 -.247E-03
   0.222E+01 0.149E+03 0.525E+02   -.221E+01 -.148E+03 -.539E+02   0.178E-01 -.142E+01 0.132E+01   0.294E-03 -.358E-02 -.369E-05
   0.221E+01 -.140E+03 0.401E+02   -.222E+01 0.139E+03 -.414E+02   0.361E-01 0.139E+01 0.128E+01   0.900E-05 0.278E-02 0.707E-03
   0.252E+01 0.152E+03 -.469E+02   -.256E+01 -.150E+03 0.483E+02   0.609E-01 -.154E+01 -.133E+01   -.794E-05 -.395E-02 -.505E-03
   -.191E-02 0.104E+03 0.485E+00   0.106E-01 -.104E+03 -.954E+00   0.513E-02 0.306E+00 0.503E+00   0.485E-04 -.244E-02 0.430E-03
   -.248E+00 -.891E+02 -.160E+01   0.270E+00 0.894E+02 0.209E+01   -.450E-02 -.316E+00 -.519E+00   0.309E-04 0.172E-02 -.595E-03
   0.155E+00 0.105E+03 -.567E+01   -.146E+00 -.106E+03 0.618E+01   -.101E-01 0.337E+00 -.543E+00   0.909E-04 -.237E-02 -.435E-03
   0.355E+00 -.906E+02 0.629E+01   -.321E+00 0.909E+02 -.681E+01   -.402E-01 -.342E+00 0.533E+00   0.771E-05 0.179E-02 0.162E-03
   -.141E+00 -.555E+02 -.146E+01   0.132E+00 0.554E+02 0.154E+01   0.513E-03 0.972E-01 -.339E-01   -.360E-05 -.634E-03 0.329E-03
   -.855E-01 0.687E+02 0.279E+00   0.795E-01 -.686E+02 -.352E+00   -.100E-02 -.900E-01 0.377E-01   0.454E-04 0.653E-03 -.372E-03
   -.403E-01 -.566E+02 -.290E+01   0.263E-01 0.565E+02 0.285E+01   0.599E-02 0.665E-01 0.123E-01   0.493E-04 -.574E-03 -.335E-03
   -.502E-01 0.691E+02 0.140E+01   0.307E-01 -.690E+02 -.135E+01   0.636E-02 -.921E-01 -.279E-01   0.345E-04 0.393E-03 0.298E-03
   -.223E-01 0.277E+02 -.105E+01   0.253E-01 -.276E+02 0.103E+01   -.326E-02 -.684E-01 0.665E-01   0.229E-04 0.486E-03 -.585E-04
   -.283E-01 -.160E+02 -.189E+01   0.294E-01 0.159E+02 0.191E+01   -.146E-02 0.585E-01 -.625E-01   0.597E-05 -.395E-03 -.700E-05
   0.115E-01 0.277E+02 -.156E+00   -.959E-02 -.277E+02 0.187E+00   -.331E-02 -.511E-01 -.718E-01   0.203E-04 0.430E-03 -.113E-04
   0.225E-03 -.154E+02 -.210E+01   0.229E-02 0.154E+02 0.208E+01   -.326E-02 0.641E-01 0.697E-01   0.139E-04 -.363E-03 -.202E-04
   0.285E+01 -.160E+03 -.609E+02   -.284E+01 0.158E+03 0.622E+02   0.761E-02 0.155E+01 -.133E+01   -.736E-04 0.392E-02 -.416E-03
   0.266E+01 0.163E+03 0.436E+02   -.266E+01 -.162E+03 -.450E+02   0.224E-01 -.151E+01 0.135E+01   -.341E-03 -.439E-02 0.490E-03
   0.295E+01 -.162E+03 0.504E+02   -.295E+01 0.160E+03 -.518E+02   0.366E-01 0.149E+01 0.133E+01   -.188E-03 0.396E-02 0.788E-03
   0.266E+01 0.158E+03 -.608E+02   -.264E+01 -.157E+03 0.621E+02   0.561E-02 -.147E+01 -.131E+01   -.540E-04 -.375E-02 -.801E-03
   0.148E+00 0.111E+03 -.113E+00   -.129E+00 -.111E+03 -.362E+00   -.635E-02 0.341E+00 0.515E+00   0.322E-06 -.211E-02 0.533E-03
   -.325E-01 -.987E+02 -.887E+01   0.397E-01 0.991E+02 0.936E+01   -.299E-02 -.363E+00 -.523E+00   -.198E-04 0.219E-02 -.408E-03
   0.317E+00 0.111E+03 -.257E+01   -.293E+00 -.112E+03 0.307E+01   -.227E-01 0.395E+00 -.498E+00   0.791E-04 -.218E-02 -.195E-04
   0.153E+00 -.956E+02 -.499E+01   -.140E+00 0.959E+02 0.446E+01   -.240E-01 -.330E+00 0.546E+00   0.278E-04 0.188E-02 0.318E-03
   -.110E+00 -.611E+02 -.216E+01   0.965E-01 0.609E+02 0.222E+01   0.787E-02 0.943E-01 -.195E-01   0.474E-04 -.726E-03 0.342E-03
   -.111E+00 0.711E+02 -.222E+01   0.951E-01 -.710E+02 0.214E+01   0.830E-02 -.102E+00 0.394E-01   0.349E-04 0.795E-03 -.432E-03
   0.191E-01 -.616E+02 -.286E+00   -.194E-01 0.615E+02 0.245E+00   -.287E-02 0.741E-01 -.511E-02   -.375E-04 -.487E-03 -.217E-03
   -.394E-01 0.703E+02 -.236E+01   0.335E-01 -.702E+02 0.242E+01   0.161E-02 -.102E+00 -.185E-01   0.134E-04 0.604E-03 0.262E-03
   0.186E-01 0.275E+02 0.168E+01   -.172E-01 -.275E+02 -.172E+01   -.276E-02 -.460E-01 0.668E-01   -.517E-04 0.420E-03 -.785E-04
   0.264E-01 -.162E+02 0.170E+01   -.258E-01 0.161E+02 -.166E+01   -.178E-02 0.606E-01 -.692E-01   -.409E-04 -.275E-03 0.447E-04
   -.251E-01 0.274E+02 0.162E+01   0.244E-01 -.274E+02 -.160E+01   -.117E-02 -.557E-01 -.670E-01   -.502E-04 0.500E-03 -.263E-04
   -.116E-01 -.165E+02 0.804E+00   0.106E-01 0.165E+02 -.830E+00   -.967E-03 0.662E-01 0.614E-01   -.537E-04 -.400E-03 -.123E-04
   0.355E+01 -.149E+03 -.377E+02   -.359E+01 0.148E+03 0.390E+02   0.564E-01 0.151E+01 -.123E+01   -.128E-03 0.377E-02 -.109E-02
   0.288E+01 0.163E+03 0.599E+02   -.290E+01 -.162E+03 -.612E+02   0.224E-01 -.152E+01 0.125E+01   -.150E-04 -.447E-02 0.452E-03
   0.421E+01 -.139E+03 0.662E+02   -.410E+01 0.137E+03 -.676E+02   -.663E-01 0.146E+01 0.132E+01   -.421E-03 0.385E-02 0.528E-03
   0.355E+01 0.166E+03 -.477E+02   -.344E+01 -.164E+03 0.490E+02   -.850E-01 -.143E+01 -.132E+01   -.194E-03 -.466E-02 -.311E-03
   0.465E+00 0.107E+03 0.654E+01   -.428E+00 -.108E+03 -.704E+01   -.555E-01 0.394E+00 0.495E+00   -.956E-04 -.256E-02 0.375E-03
   0.444E+00 -.997E+02 0.362E+01   -.413E+00 0.100E+03 -.310E+01   -.465E-01 -.383E+00 -.527E+00   -.687E-04 0.230E-02 -.269E-03
   -.269E-01 0.106E+03 0.162E+01   0.451E-01 -.106E+03 -.115E+01   -.786E-02 0.346E+00 -.502E+00   -.845E-04 -.254E-02 -.423E-03
   0.996E-02 -.102E+03 0.512E+01   0.920E-02 0.103E+03 -.563E+01   -.188E-01 -.268E+00 0.541E+00   -.228E-03 0.237E-02 0.404E-03
   0.103E+00 -.588E+02 0.353E+01   -.106E+00 0.587E+02 -.349E+01   -.655E-03 0.109E+00 -.251E-01   -.772E-04 -.453E-03 0.221E-03
   0.121E-01 0.714E+02 0.194E+01   -.262E-01 -.713E+02 -.198E+01   0.567E-02 -.112E+00 0.329E-01   -.324E-04 0.546E-03 -.207E-03
   -.445E-01 -.570E+02 0.346E+01   0.373E-01 0.569E+02 -.351E+01   0.265E-02 0.669E-01 0.349E-02   -.301E-04 -.433E-03 -.271E-03
   -.509E-01 0.718E+02 0.889E+00   0.505E-01 -.717E+02 -.829E+00   -.406E-02 -.101E+00 -.308E-01   -.413E-04 0.607E-03 0.391E-03
   0.220E-01 0.274E+02 -.735E+00   -.215E-01 -.273E+02 0.706E+00   -.290E-02 -.636E-01 0.632E-01   -.231E-04 0.398E-03 0.350E-04
   0.259E-01 -.143E+02 0.261E+00   -.254E-01 0.142E+02 -.224E+00   -.194E-02 0.534E-01 -.664E-01   -.422E-04 -.254E-03 0.758E-04
   0.113E-01 0.274E+02 -.136E+01   -.882E-02 -.273E+02 0.139E+01   -.375E-02 -.593E-01 -.615E-01   -.386E-04 0.435E-03 0.190E-04
   -.167E-01 -.145E+02 0.122E+01   0.175E-01 0.145E+02 -.124E+01   -.178E-02 0.644E-01 0.611E-01   -.374E-04 -.253E-03 0.750E-04
   0.494E+01 -.135E+03 -.584E+02   -.495E+01 0.133E+03 0.597E+02   0.979E-02 0.148E+01 -.128E+01   0.134E-03 0.259E-02 -.706E-03
   0.311E+01 0.151E+03 0.530E+02   -.313E+01 -.149E+03 -.543E+02   0.246E-01 -.146E+01 0.126E+01   -.273E-03 -.375E-02 0.390E-03
   0.390E+01 -.136E+03 0.389E+02   -.387E+01 0.134E+03 -.402E+02   0.842E-02 0.140E+01 0.129E+01   -.323E-03 0.284E-02 0.842E-03
   0.327E+01 0.151E+03 -.469E+02   -.324E+01 -.150E+03 0.483E+02   -.197E-01 -.151E+01 -.131E+01   -.487E-03 -.481E-02 -.108E-02
   0.411E+00 0.104E+03 0.407E+00   -.384E+00 -.104E+03 -.909E+00   -.327E-01 0.347E+00 0.528E+00   -.594E-04 -.247E-02 0.480E-03
   0.609E+00 -.889E+02 -.136E+01   -.597E+00 0.893E+02 0.190E+01   -.295E-01 -.348E+00 -.549E+00   -.894E-05 0.192E-02 -.491E-03
   0.383E+00 0.105E+03 -.590E+01   -.345E+00 -.106E+03 0.639E+01   -.505E-01 0.284E+00 -.527E+00   -.252E-03 -.241E-02 -.458E-03
   0.161E+00 -.900E+02 0.668E+01   -.150E+00 0.903E+02 -.715E+01   -.101E-01 -.285E+00 0.509E+00   -.467E-04 0.212E-02 0.213E-03
   0.113E+00 -.554E+02 -.164E+01   -.115E+00 0.554E+02 0.168E+01   -.449E-03 0.502E-01 0.735E-02   0.524E-06 -.546E-03 0.256E-03
   0.625E-01 0.688E+02 0.185E+00   -.596E-01 -.687E+02 -.249E+00   -.506E-02 -.111E+00 0.420E-01   -.107E-03 0.562E-03 -.206E-03
   -.305E-01 -.564E+02 -.282E+01   0.212E-01 0.563E+02 0.278E+01   0.227E-02 0.421E-01 -.409E-02   -.553E-04 -.584E-03 -.424E-03
   -.752E-01 0.690E+02 0.141E+01   0.617E-01 -.689E+02 -.134E+01   0.733E-02 -.837E-01 -.316E-01   -.311E-04 0.508E-03 0.440E-03
   0.262E-01 0.276E+02 -.105E+01   -.239E-01 -.276E+02 0.102E+01   -.357E-02 -.626E-01 0.738E-01   -.286E-04 0.448E-03 -.628E-04
   0.304E-01 -.160E+02 -.187E+01   -.275E-01 0.159E+02 0.190E+01   -.386E-02 0.589E-01 -.692E-01   -.823E-05 -.391E-03 -.200E-04
   -.123E-01 0.277E+02 -.158E+00   0.110E-01 -.276E+02 0.189E+00   -.162E-02 -.465E-01 -.722E-01   -.153E-04 0.502E-03 -.521E-04
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 -----------------------------------------------------------------------------------------------
   0.455E+03 0.837E+00 -.120E+01   -.220E-12 -.185E-11 -.171E-12   -.455E+03 -.644E+00 0.129E+01   -.576E-01 -.352E-01 -.495E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.002236     -0.007457      0.042040
      0.00000     12.39458      3.05075        -0.000408      0.016091     -0.041620
      1.93346     10.46111      5.78509        -0.000848     -0.014729     -0.037288
      1.93346     12.39458      1.68358        -0.001159      0.017338      0.034052
      0.01417     18.25810      4.40509         0.037835     -0.017584      0.042305
      0.01344      4.58924      3.05602         0.021913     -0.010831     -0.005173
      1.95156     18.24447      5.79684        -0.004776      0.037540     -0.075055
      1.95000      4.60219      1.66826         0.003651     -0.063121      0.028460
     -0.00878      6.57646      4.39977         0.010181     -0.010920      0.022956
     -0.00410     16.27057      3.06445         0.018801      0.029506     -0.024498
      1.92456      6.58246      5.79937        -0.004740      0.032622     -0.023357
      1.93209     16.27000      1.66882        -0.018965     -0.018061      0.022222
      0.00000     14.32804      4.41792        -0.006726      0.004138      0.036009
      0.00000      8.52765      3.05075        -0.009089     -0.025523     -0.030731
      1.93346     14.32804      5.78509        -0.007865     -0.008429     -0.034492
      1.93346      8.52765      1.68358        -0.007382     -0.015167      0.016106
      0.00000     10.46111      9.88659        -0.001989     -0.016604      0.039112
      0.00000     12.39458      8.51942        -0.001735      0.017410     -0.038130
      1.93346     10.46111     11.25376        -0.001278     -0.016292     -0.032035
      1.93346     12.39458      7.15225        -0.000487      0.015575      0.032710
      0.01174     18.26174      9.86782         0.012031     -0.017671      0.061173
      0.01282      4.59831      8.53568         0.035737      0.000284     -0.059276
      1.94585     18.25360     11.26032         0.027674     -0.003301     -0.046570
      1.94734      4.60531      7.14293         0.017702     -0.044462      0.024635
     -0.00535      6.58382      9.87052         0.013712      0.002763      0.033378
     -0.00470     16.27262      8.53668         0.016820      0.000234     -0.033201
      1.92980      6.58462     11.26691        -0.001165      0.006270     -0.029960
      1.93085     16.26805      7.14201        -0.006598     -0.023285      0.005522
      0.00000     14.32804      9.88659        -0.008533     -0.006092      0.043954
      0.00000      8.52765      8.51942        -0.007201      0.007301     -0.035700
      1.93346     14.32804     11.25376        -0.008083     -0.009841     -0.035754
      1.93346      8.52765      7.15225        -0.013336      0.003170      0.025024
      0.00000     10.46111     15.35526        -0.000354     -0.017921      0.049431
      0.00000     12.39458     13.98809        -0.000566      0.018521     -0.041511
      1.93346     10.46111      0.31642        -0.001586     -0.007648     -0.041160
      1.93346     12.39458     12.62092        -0.000890      0.014165      0.042413
      0.01233     18.25284     15.33352         0.022140      0.032600      0.043401
      0.01733      4.59442     14.00411         0.015558     -0.032743     -0.048305
      1.94513     18.24766      0.32287         0.031653      0.040584     -0.025012
      1.94993      4.60354     12.60739         0.023052     -0.028959      0.039432
     -0.00567      6.57991     15.33644         0.012981      0.022538      0.040125
     -0.00421     16.26956     14.00039         0.004105     -0.022701     -0.027874
      1.92803      6.58181      0.32732         0.001789      0.039065     -0.000168
      1.92876     16.27317     12.60215        -0.011524     -0.029161      0.021632
      0.00000     14.32804     15.35526        -0.006069     -0.010723      0.044335
      0.00000      8.52765     13.98809        -0.007349     -0.002281     -0.041778
      1.93346     14.32804      0.31642        -0.003393     -0.006308     -0.047384
      1.93346      8.52765     12.62092        -0.004383      0.002600      0.039514
      3.86693     10.46111      4.41792        -0.001560     -0.002662      0.029741
      3.86693     12.39458      3.05075        -0.001409      0.015015     -0.031610
      5.80039     10.46111      5.78509        -0.002099     -0.015393     -0.042696
      5.80039     12.39458      1.68358        -0.002188      0.016889      0.034817
      3.88505     18.24938      4.39901         0.008779      0.018705      0.065431
      3.88354      4.60579      3.06708         0.002647     -0.042673     -0.051699
      5.81596     18.25287      5.80043         0.045501      0.015775     -0.089684
      5.81394      4.60296      1.66527         0.026033     -0.028849      0.054409
      3.86184      6.58401      4.40820        -0.019352      0.043219     -0.011066
      3.86850     16.26951      3.06106        -0.015272     -0.039668     -0.005311
      5.79482      6.58278      5.80118         0.010111      0.016673     -0.030323
      5.79997     16.26800      1.66479        -0.000060      0.008825      0.038321
      3.86693     14.32804      4.41792        -0.003677      0.004959      0.020045
      3.86693      8.52765      3.05075        -0.008592     -0.005905     -0.016775
      5.80039     14.32804      5.78509        -0.004663     -0.022242     -0.052992
      5.80039      8.52765      1.68358        -0.004704      0.011055      0.029338
      3.86693     10.46111      9.88659        -0.002571     -0.016790      0.033835
      3.86693     12.39458      8.51942        -0.001654      0.013645     -0.030243
      5.80039     10.46111     11.25376        -0.001416     -0.016625     -0.032699
      5.80039     12.39458      7.15225        -0.001165      0.017183      0.039419
      3.88217     18.24634      9.86886        -0.001710      0.026192      0.045291
      3.88718      4.59841      8.53295         0.002014     -0.011721     -0.060915
      5.81322     18.24925     11.26586         0.032532      0.017596     -0.067322
      5.81971      4.59742      7.13314         0.008846     -0.041380      0.046654
      3.86637      6.58127      9.87106        -0.005949      0.032306      0.026392
      3.86714     16.26645      8.53209        -0.018055     -0.015577     -0.012074
      5.79909      6.58625     11.27060        -0.013540     -0.017336     -0.037676
      5.79880     16.26886      7.13667        -0.000116      0.000296      0.030079
      3.86693     14.32804      9.88659        -0.002564     -0.029408      0.040848
      3.86693      8.52765      8.51942        -0.002402     -0.009861     -0.022040
      5.80039     14.32804     11.25376        -0.007232     -0.033219     -0.046195
      5.80039      8.52765      7.15225        -0.006279      0.011170      0.036238
      3.86693     10.46111     15.35526        -0.001534     -0.015732      0.043705
      3.86693     12.39458     13.98809        -0.001121      0.018233     -0.037023
      5.80039     10.46111      0.31642        -0.003079     -0.006541     -0.041725
      5.80039     12.39458     12.62092        -0.001982      0.013756      0.042820
      3.88322     18.25007     15.33770         0.001025      0.036971      0.045533
      3.88429      4.60365     14.00103         0.010984     -0.046361     -0.058553
      5.81654     18.25186      0.32845         0.023756      0.048837     -0.023898
      5.81978      4.60121     12.60675         0.016584     -0.025473      0.047965
      3.86387      6.58291     15.34009        -0.014178      0.034716      0.019281
      3.86224     16.26950     13.99942         0.004522     -0.026922     -0.014676
      5.79678      6.58639      0.32719        -0.004581     -0.001196      0.006427
      5.79698     16.26752     12.60522        -0.010831      0.007080      0.020449
      3.86693     14.32804     15.35526        -0.011832     -0.010889      0.035925
      3.86693      8.52765     13.98809        -0.007636      0.004339     -0.035132
      5.80039     14.32804      0.31642        -0.003884     -0.025497     -0.068709
      5.80039      8.52765     12.62092        -0.005566      0.022270      0.056350
      7.34960     24.94433      8.61931        -0.390584     -0.018548      0.103588
      0.09959      3.26655      4.11347         0.002526      0.083894     -0.010179
      2.03195      3.29500      0.59105         0.046669      0.044938      0.079328
      0.09815      3.29554      9.61411         0.028248      0.014297     -0.057513
      2.03057      3.30691      6.05493         0.028841      0.015807      0.076510
      0.10266      3.29136     15.08568        -0.015051      0.044960     -0.071061
      2.03440      3.30306     11.52404        -0.030678      0.008042      0.026036
      3.96500      3.30968      4.15667         0.042827      0.017665     -0.140353
      5.90083      3.29951      0.58531        -0.071215      0.024475      0.029430
      3.96555      3.30186      9.62076         0.028647      0.010975     -0.087636
      5.90957      3.30142      6.04385        -0.011134      0.024235      0.116868
      3.96071      3.30160     15.08360         0.054955      0.039114     -0.090733
      5.90390      3.30451     11.51952        -0.035068      0.002662      0.040396
      0.10061     19.57098      3.33781        -0.020965     -0.041593     -0.014079
      2.03865     19.54874      6.87348        -0.008111      0.011278     -0.004273
      0.09886     19.56609      8.79235        -0.002588     -0.012889      0.019299
      2.03746     19.55071     12.34514        -0.053323      0.008150      0.000737
      0.10299     19.55334     14.24935        -0.033152     -0.024447      0.042821
      2.03042     19.54951      1.40540        -0.034462     -0.009242      0.001867
      3.96368     19.54273      3.30794        -0.002427      0.002754      0.075088
      5.91043     19.55533      6.88093        -0.053889     -0.005102     -0.048133
      3.96690     19.54235      8.78022         0.039922     -0.018742      0.087940
      5.89977     19.55270     12.34408        -0.053542      0.010314     -0.001452
      3.96768     19.54818     14.25064        -0.002391     -0.025043      0.072300
      5.90580     19.54801      1.41700        -0.050796     -0.008674     -0.044421
      7.07937      3.18382      4.76862         0.003367      0.040160     -0.015628
      1.27311      3.20986     -0.05759        -0.022176      0.027239     -0.014568
      7.07405      3.21597     10.26502        -0.028521      0.021509      0.025174
      1.27653      3.21872      5.40399        -0.059387      0.013178     -0.018551
      7.07567      3.21086     15.73438        -0.004996      0.024610     -0.004904
      1.27331      3.22086     10.87508         0.019050      0.019922      0.020397
      3.20041      3.23215      4.79773        -0.043969      0.004188      0.061796
      5.13401      3.21928     -0.05727         0.044866      0.005391     -0.003086
      3.20299      3.22658     10.26689        -0.018487      0.006066      0.032046
      5.13737      3.21122      5.41078         0.014848      0.040023     -0.033932
      3.20239      3.22753     15.73334        -0.048804     -0.001051      0.038064
      5.14000      3.22119     10.87323         0.019481      0.028958      0.017146
      7.07913     19.64875      2.68122         0.022291     -0.029864      0.029593
      1.28070     19.64048      7.52279         0.000060     -0.023336     -0.016133
      7.08052     19.64265      8.13237         0.000302     -0.028991      0.018870
      1.27584     19.63200     12.99532         0.038480     -0.021591     -0.032494
      7.07600     19.63750     13.60006         0.015620     -0.031304      0.017541
      1.27656     19.63333      2.06219         0.008817     -0.024182     -0.043661
      3.20051     19.61628      2.66116         0.004644     -0.003502     -0.016668
      5.14651     19.63131      7.52657        -0.001638     -0.006766      0.021193
      3.20562     19.61778      8.13314        -0.023237      0.004030     -0.039493
      5.13848     19.63194     12.99477         0.038503     -0.020188     -0.022352
      3.20601     19.62395     13.60229        -0.000104     -0.009158     -0.012762
      5.13877     19.63432      2.06046         0.051295     -0.042512     -0.029609
      6.55190     27.03620     10.37586         0.043419      0.033852     -0.004142
      5.50492     26.15182     11.50595        -0.121114      0.059497      0.068516
      7.26541     26.22339     11.79451        -0.006135      0.007457      0.071896
      7.07416     23.45293     11.68971        -0.007241     -0.009890      0.069327
      5.34320     23.80541     11.43303        -0.137892     -0.045534      0.069401
      6.24061     22.85866     10.22926         0.042269     -0.037390     -0.009793
      6.29585     27.16384      7.20166         0.058559      0.043917      0.042501
      6.60351     26.44835      5.59257        -0.117351      0.017211      0.098269
      4.96978     26.37258      6.31691        -0.045779      0.055615      0.008577
      4.81128     23.98980      6.24210        -0.036716     -0.053692      0.006472
      6.42328     23.74393      5.50662        -0.112147     -0.005938      0.090423
      6.01781     22.97527      7.06756         0.053969     -0.053850      0.037639
      0.47740     26.15492      8.59288         0.079067      0.112760     -0.008506
      0.32613     23.64143      8.50341         0.045080     -0.098355     -0.012576
      6.63894     24.93309     10.20997         0.106040      0.016126     -0.188967
      6.37404     25.05388      7.18504         0.177903     -0.005354      0.353858
      6.48817     26.14196     11.01052         0.089696     -0.214578     -0.176219
      6.31445     23.70564     10.92491         0.131619      0.177339     -0.157638
      6.04854     26.31734      6.54956         0.079059     -0.135672     -0.244165
      5.88770     23.88763      6.47248         0.068631      0.124086     -0.237411
 -----------------------------------------------------------------------------------
    total drift:                                0.025939      0.157448      0.079739


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6582235429 eV

  energy  without entropy=     -902.7464515767  energy(sigma->0) =     -902.68763289
 
 d Force = 0.7611297E-02[-0.124E-03, 0.153E-01]  d Energy = 0.7723476E-02-0.112E-03
 d Force = 0.6426031E+02[ 0.643E+02, 0.643E+02]  d Ewald  = 0.6426036E+02-0.501E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.8100084E-02  (-0.1751525E+00)
 number of electron     595.9999786 magnetization 
 augmentation part       -4.7182909 magnetization 

  free energy =  -0.902666325618E+03  energy without entropy=  -0.902759450508E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.5325158E-02  (-0.5642533E-02)
 number of electron     595.9999786 magnetization 
 augmentation part       -4.7313129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7298
  0.7298

  free energy =  -0.902671650776E+03  energy without entropy=  -0.902753763680E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.1431731E-03  (-0.3129635E-03)
 number of electron     595.9999786 magnetization 
 augmentation part       -4.7250515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6413
  0.8492  0.4335

  free energy =  -0.902671507603E+03  energy without entropy=  -0.902767551469E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.6202815E-03  (-0.1271853E-03)
 number of electron     595.9999786 magnetization 
 augmentation part       -4.7276483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1232
  1.9893  1.0329  0.3472

  free energy =  -0.902670887321E+03  energy without entropy=  -0.902758435665E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1490609E-04  (-0.8871323E-04)
 number of electron     595.9999786 magnetization 
 augmentation part       -4.7276859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0924
  2.1351  0.9958  0.8793  0.3592

  free energy =  -0.902670902228E+03  energy without entropy=  -0.902758520803E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.8282397E-05  (-0.2602686E-04)
 number of electron     595.9999786 magnetization 
 augmentation part       -4.7251935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1157
  2.3314  1.0587  1.0587  0.3568  0.7726

  free energy =  -0.902670893945E+03  energy without entropy=  -0.902759573122E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.1589382E-05  (-0.5600576E-05)
 number of electron     595.9999786 magnetization 
 augmentation part       -4.7251935 magnetization 

  free energy =  -0.902670892356E+03  energy without entropy=  -0.902759599081E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6422       2 -87.6417       3 -87.6382       4 -87.6387       5 -88.0148
       6 -88.0120       7 -88.0137       8 -88.0136       9 -87.6293      10 -87.6251
      11 -87.6211      12 -87.6235      13 -87.6506      14 -87.6532      15 -87.6466
      16 -87.6493      17 -87.6397      18 -87.6406      19 -87.6378      20 -87.6381
      21 -88.0168      22 -88.0206      23 -88.0159      24 -88.0217      25 -87.6238
      26 -87.6252      27 -87.6241      28 -87.6206      29 -87.6494      30 -87.6475
      31 -87.6458      32 -87.6462      33 -87.6409      34 -87.6398      35 -87.6385
      36 -87.6384      37 -88.0227      38 -88.0231      39 -88.0213      40 -88.0180
      41 -87.6246      42 -87.6226      43 -87.6238      44 -87.6226      45 -87.6490
      46 -87.6499      47 -87.6456      48 -87.6471      49 -87.6377      50 -87.6380
      51 -87.6390      52 -87.6396      53 -88.0213      54 -88.0173      55 -88.0260
      56 -88.0142      57 -87.6201      58 -87.6226      59 -87.6212      60 -87.6198
      61 -87.6477      62 -87.6475      63 -87.6486      64 -87.6484      65 -87.6383
      66 -87.6376      67 -87.6380      68 -87.6395      69 -88.0111      70 -88.0247
      71 -88.0155      72 -88.0240      73 -87.6255      74 -87.6177      75 -87.6220
      76 -87.6265      77 -87.6445      78 -87.6476      79 -87.6448      80 -87.6467
      81 -87.6384      82 -87.6374      83 -87.6385      84 -87.6379      85 -88.0177
      86 -88.0143      87 -88.0229      88 -88.0220      89 -87.6206      90 -87.6228
      91 -87.6228      92 -87.6212      93 -87.6470      94 -87.6467      95 -87.6455
      96 -87.6457      97 -86.2497      98 -74.7904      99 -74.8019     100 -74.8110
     101 -74.8252     102 -74.8095     103 -74.8159     104 -74.8010     105 -74.8153
     106 -74.8130     107 -74.8081     108 -74.7984     109 -74.8161     110 -74.8011
     111 -74.8109     112 -74.7952     113 -74.8067     114 -74.8150     115 -74.8210
     116 -74.8114     117 -74.8382     118 -74.8023     119 -74.8104     120 -74.8057
     121 -74.8033     122 -38.1677     123 -38.1866     124 -38.1819     125 -38.2332
     126 -38.1614     127 -38.1880     128 -38.1870     129 -38.1914     130 -38.1706
     131 -38.1761     132 -38.1666     133 -38.1749     134 -38.1671     135 -38.2017
     136 -38.1567     137 -38.1721     138 -38.1727     139 -38.2028     140 -38.1743
     141 -38.2030     142 -38.1731     143 -38.1718     144 -38.1620     145 -38.1568
     146 -35.0217     147 -34.7971     148 -34.6803     149 -34.6789     150 -34.8006
     151 -35.0053     152 -35.0237     153 -34.6707     154 -34.7777     155 -34.7755
     156 -34.6681     157 -35.0173     158 -33.4913     159 -33.4802     160 -65.9886
     161 -66.0020     162 -52.1329     163 -52.1284     164 -52.1278     165 -52.1241
 
 
 
 E-fermi :   2.2643     XC(G=0):  -6.8108     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4925      2.00000
      2     -19.4921      2.00000
      3     -19.4653      2.00000
      4     -19.4647      2.00000
      5     -19.4598      2.00000
      6     -19.4566      2.00000
      7     -19.0172      2.00000
      8     -19.0056      2.00000
      9     -19.0034      2.00000
     10     -18.9990      2.00000
     11     -18.9982      2.00000
     12     -18.9969      2.00000
     13     -18.9957      2.00000
     14     -18.9930      2.00000
     15     -18.9898      2.00000
     16     -18.9870      2.00000
     17     -18.9840      2.00000
     18     -18.9824      2.00000
     19     -18.5785      2.00000
     20     -18.5785      2.00000
     21     -18.5756      2.00000
     22     -18.5732      2.00000
     23     -18.5367      2.00000
     24     -18.5354      2.00000
     25     -15.3917      2.00000
     26     -15.1582      2.00000
     27     -10.5372      2.00000
     28     -10.4806      2.00000
     29     -10.2319      2.00000
     30      -9.8945      2.00000
     31      -9.7625      2.00000
     32      -9.7616      2.00000
     33      -9.4458      2.00000
     34      -9.4430      2.00000
     35      -9.4287      2.00000
     36      -9.0244      2.00000
     37      -9.0206      2.00000
     38      -8.9129      2.00000
     39      -8.7557      2.00000
     40      -8.6022      2.00000
     41      -8.5996      2.00000
     42      -8.3924      2.00000
     43      -8.3922      2.00000
     44      -8.3402      2.00000
     45      -8.2680      2.00000
     46      -8.2671      2.00000
     47      -8.2548      2.00000
     48      -8.2528      2.00000
     49      -8.1153      2.00000
     50      -8.1130      2.00000
     51      -8.1121      2.00000
     52      -8.1094      2.00000
     53      -8.1078      2.00000
     54      -8.1035      2.00000
     55      -8.1028      2.00000
     56      -8.0322      2.00000
     57      -8.0257      2.00000
     58      -8.0157      2.00000
     59      -8.0128      2.00000
     60      -8.0117      2.00000
     61      -8.0091      2.00000
     62      -8.0079      2.00000
     63      -7.9993      2.00000
     64      -7.8053      2.00000
     65      -7.8021      2.00000
     66      -7.8006      2.00000
     67      -7.7961      2.00000
     68      -7.7775      2.00000
     69      -7.7681      2.00000
     70      -7.6703      2.00000
     71      -7.4248      2.00000
     72      -7.4190      2.00000
     73      -7.3882      2.00000
     74      -7.3871      2.00000
     75      -7.3868      2.00000
     76      -7.3833      2.00000
     77      -7.1859      2.00000
     78      -7.1773      2.00000
     79      -7.1754      2.00000
     80      -7.1665      2.00000
     81      -6.9829      2.00000
     82      -6.9793      2.00000
     83      -6.9654      2.00000
     84      -6.8705      2.00000
     85      -6.8697      2.00000
     86      -6.7688      2.00000
     87      -6.7670      2.00000
     88      -6.7666      2.00000
     89      -6.7651      2.00000
     90      -6.4409      2.00000
     91      -6.1781      2.00000
     92      -6.1733      2.00000
     93      -6.1475      2.00000
     94      -6.1446      2.00000
     95      -6.1217      2.00000
     96      -6.0854      2.00000
     97      -6.0832      2.00000
     98      -6.0451      2.00000
     99      -6.0418      2.00000
    100      -6.0399      2.00000
    101      -6.0371      2.00000
    102      -6.0365      2.00000
    103      -5.6777      2.00000
    104      -5.4699      2.00000
    105      -5.4626      2.00000
    106      -5.4118      2.00000
    107      -5.4051      2.00000
    108      -5.3794      2.00000
    109      -5.3785      2.00000
    110      -5.3762      2.00000
    111      -5.3755      2.00000
    112      -5.1137      2.00000
    113      -5.1136      2.00000
    114      -5.1135      2.00000
    115      -5.1133      2.00000
    116      -5.0760      2.00000
    117      -5.0064      2.00000
    118      -5.0049      2.00000
    119      -4.8570      2.00000
    120      -4.8552      2.00000
    121      -4.8511      2.00000
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    319       3.6711     -0.00000
    320       3.6734     -0.00000
    321       3.6939     -0.00000
    322       3.6973     -0.00000
    323       3.7028     -0.00000
    324       3.7046     -0.00000
    325       3.7829     -0.00000
    326       3.7875     -0.00000
    327       3.7893     -0.00000
    328       3.7927     -0.00000
    329       4.0723     -0.00000
    330       4.0741     -0.00000
    331       4.0754     -0.00000
    332       4.0765     -0.00000
    333       4.1183     -0.00000
    334       4.1224     -0.00000
    335       4.2155     -0.00000
    336       4.2167     -0.00000
    337       4.2293     -0.00000
    338       4.2309     -0.00000
    339       4.4009     -0.00000
    340       4.4042     -0.00000
    341       4.4054     -0.00000
    342       4.4062     -0.00000
    343       4.4971     -0.00000
    344       4.5018     -0.00000
    345       4.5027     -0.00000
    346       4.5041     -0.00000
    347       4.5049     -0.00000
    348       4.5054     -0.00000
    349       4.5517     -0.00000
    350       4.5533     -0.00000
    351       4.5549     -0.00000
    352       4.5569     -0.00000
    353       4.5840     -0.00000
    354       4.5954     -0.00000
    355       4.8274     -0.00000
    356       4.8280     -0.00000
    357       4.8347     -0.00000
    358       4.8351     -0.00000
    359       4.9640     -0.00000
    360       4.9664     -0.00000
    361       5.0026     -0.00000
    362       5.0031     -0.00000
    363       5.0036     -0.00000
    364       5.0040     -0.00000
    365       5.0081     -0.00000
    366       5.0108     -0.00000
    367       5.1264     -0.00000
    368       5.1299     -0.00000
    369       5.1355     -0.00000
    370       5.1361     -0.00000
    371       5.1502     -0.00000
    372       5.1591     -0.00000
    373       5.3160     -0.00000
    374       5.3248     -0.00000
    375       5.3659     -0.00000
    376       5.3659     -0.00000
    377       5.3663     -0.00000
    378       5.3689     -0.00000
    379       5.4229     -0.00000
    380       5.4242     -0.00000
    381       5.4275     -0.00000
    382       5.4275     -0.00000
    383       5.6602     -0.00000
    384       5.6745     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.415  36.862  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.000  -0.003  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.000   0.002   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.003  -0.002  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23476.62728-33545.88296 23875.83176    58.46155   -43.07129    99.47824
  Hartree 30347.92494-24391.53144 29646.81716    35.67235   -42.92968    69.96604
  E(xc)   -2173.32583 -2176.71333 -2170.37521     0.08034     0.04319     0.07679
  Local  -61247.31004 50431.93387-60862.00115   -91.12310    87.79572  -167.05920
  n-local  2962.91028  2971.56593  2981.16913     0.76212    -0.10741     0.79239
  augment  -398.25555  -385.44530  -397.47617    -0.13694    -0.08155    -0.09200
  Kinetic  6762.19667  6810.08388  6611.06830    -3.70212    -1.36792    -3.02535
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -6.8812430    -23.6383444    -52.6151744      0.0142116      0.2810651      0.1369072
  in kB       -3.0522880    -10.4851748    -23.3383223      0.0063038      0.1246710      0.0607274
  external PRESSURE =     -12.2919284 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.205E-01 0.276E+02 0.171E+01   0.206E-01 -.275E+02 -.172E+01   -.228E-02 -.574E-01 0.534E-01   -.544E-04 -.103E-02 -.151E-04
   -.222E-01 -.162E+02 0.168E+01   0.263E-01 0.162E+02 -.166E+01   -.429E-02 0.570E-01 -.591E-01   -.256E-04 0.110E-02 0.611E-04
   0.227E-01 0.274E+02 0.164E+01   -.187E-01 -.274E+02 -.160E+01   -.454E-02 -.568E-01 -.753E-01   0.197E-04 -.106E-02 0.131E-03
   0.996E-02 -.166E+02 0.798E+00   -.726E-02 0.165E+02 -.833E+00   -.371E-02 0.586E-01 0.683E-01   0.774E-05 0.107E-02 -.138E-03
   0.162E+01 -.148E+03 -.352E+02   -.162E+01 0.146E+03 0.367E+02   0.404E-01 0.137E+01 -.139E+01   -.508E-04 0.114E-02 0.131E-03
   0.242E+01 0.162E+03 0.572E+02   -.242E+01 -.161E+03 -.587E+02   0.277E-01 -.133E+01 0.147E+01   -.922E-04 -.127E-02 0.258E-03
   0.223E+01 -.141E+03 0.652E+02   -.227E+01 0.140E+03 -.665E+02   0.408E-01 0.141E+01 0.126E+01   -.547E-04 0.623E-03 -.459E-03
   0.212E+01 0.166E+03 -.477E+02   -.220E+01 -.164E+03 0.491E+02   0.893E-01 -.143E+01 -.133E+01   0.132E-03 -.101E-02 0.449E-03
   0.552E-01 0.109E+03 0.682E+01   -.440E-01 -.109E+03 -.725E+01   -.395E-02 0.256E+00 0.455E+00   -.742E-04 -.106E-02 0.156E-03
   -.820E-01 -.101E+03 0.358E+01   0.896E-01 0.101E+03 -.310E+01   0.139E-01 -.247E+00 -.495E+00   0.249E-04 0.146E-02 0.216E-03
   0.595E+00 0.106E+03 0.191E+01   -.561E+00 -.106E+03 -.139E+01   -.407E-01 0.341E+00 -.536E+00   0.449E-04 -.110E-02 0.399E-03
   0.344E+00 -.103E+03 0.482E+01   -.341E+00 0.103E+03 -.536E+01   -.220E-01 -.285E+00 0.542E+00   -.113E-03 0.141E-02 -.137E-03
   -.118E+00 -.589E+02 0.352E+01   0.109E+00 0.588E+02 -.346E+01   0.304E-02 0.889E-01 -.190E-01   0.602E-05 0.262E-02 -.223E-03
   -.122E+00 0.715E+02 0.180E+01   0.110E+00 -.714E+02 -.190E+01   0.425E-02 -.124E+00 0.558E-01   0.990E-05 -.242E-02 0.417E-03
   0.169E-02 -.573E+02 0.351E+01   -.134E-01 0.572E+02 -.354E+01   0.387E-02 0.653E-01 -.132E-01   0.591E-05 0.264E-02 0.369E-03
   -.749E-02 0.720E+02 0.940E+00   -.291E-02 -.719E+02 -.877E+00   0.324E-02 -.119E+00 -.401E-01   -.194E-04 -.232E-02 -.322E-03
   -.207E-01 0.273E+02 -.718E+00   0.223E-01 -.273E+02 0.696E+00   -.332E-02 -.551E-01 0.592E-01   -.269E-05 -.110E-02 -.575E-04
   -.255E-01 -.143E+02 0.256E+00   0.264E-01 0.143E+02 -.234E+00   -.260E-02 0.633E-01 -.586E-01   -.424E-04 0.123E-02 0.861E-04
   -.880E-02 0.274E+02 -.136E+01   0.107E-01 -.274E+02 0.140E+01   -.302E-02 -.554E-01 -.656E-01   0.190E-04 -.110E-02 0.120E-03
   0.188E-01 -.146E+02 0.121E+01   -.152E-01 0.145E+02 -.125E+01   -.387E-02 0.593E-01 0.702E-01   0.225E-04 0.117E-02 -.452E-04
   0.778E+00 -.132E+03 -.577E+02   -.767E+00 0.131E+03 0.590E+02   0.427E-02 0.139E+01 -.131E+01   0.343E-05 0.541E-03 0.340E-03
   0.212E+01 0.149E+03 0.523E+02   -.210E+01 -.148E+03 -.537E+02   0.208E-01 -.141E+01 0.132E+01   -.677E-04 -.507E-04 -.218E-03
   0.221E+01 -.140E+03 0.399E+02   -.222E+01 0.139E+03 -.412E+02   0.288E-01 0.140E+01 0.131E+01   -.146E-04 0.227E-03 -.708E-03
   0.253E+01 0.152E+03 -.468E+02   -.257E+01 -.151E+03 0.482E+02   0.547E-01 -.151E+01 -.134E+01   0.215E-03 0.775E-04 0.792E-03
   -.117E-01 0.104E+03 0.423E+00   0.217E-01 -.105E+03 -.901E+00   0.393E-02 0.275E+00 0.506E+00   0.517E-04 -.124E-02 -.170E-03
   -.265E+00 -.893E+02 -.152E+01   0.284E+00 0.897E+02 0.202E+01   -.715E-02 -.297E+00 -.528E+00   -.438E-05 0.170E-02 0.479E-03
   0.130E+00 0.106E+03 -.562E+01   -.123E+00 -.106E+03 0.614E+01   -.777E-02 0.307E+00 -.539E+00   -.101E-04 -.117E-02 0.879E-04
   0.316E+00 -.909E+02 0.628E+01   -.283E+00 0.912E+02 -.681E+01   -.405E-01 -.316E+00 0.532E+00   -.875E-05 0.152E-02 0.164E-03
   -.135E+00 -.555E+02 -.151E+01   0.127E+00 0.554E+02 0.158E+01   -.159E-03 0.779E-01 -.180E-01   0.444E-04 0.294E-02 -.212E-03
   -.832E-01 0.687E+02 0.350E+00   0.779E-01 -.687E+02 -.410E+00   -.126E-02 -.676E-01 0.175E-01   -.186E-04 -.274E-02 0.363E-03
   -.462E-01 -.566E+02 -.285E+01   0.315E-01 0.565E+02 0.281E+01   0.674E-02 0.480E-01 -.232E-02   -.263E-04 0.293E-02 0.285E-03
   -.568E-01 0.691E+02 0.134E+01   0.365E-01 -.690E+02 -.130E+01   0.732E-02 -.738E-01 -.120E-01   0.372E-04 -.262E-02 -.210E-03
   -.227E-01 0.276E+02 -.105E+01   0.259E-01 -.276E+02 0.103E+01   -.319E-02 -.670E-01 0.679E-01   -.125E-04 -.101E-02 -.121E-03
   -.280E-01 -.160E+02 -.189E+01   0.293E-01 0.159E+02 0.192E+01   -.155E-02 0.579E-01 -.639E-01   0.454E-05 0.117E-02 0.539E-04
   0.968E-02 0.277E+02 -.158E+00   -.777E-02 -.276E+02 0.192E+00   -.326E-02 -.498E-01 -.738E-01   -.923E-05 -.963E-03 0.398E-04
   -.131E-02 -.154E+02 -.211E+01   0.404E-02 0.154E+02 0.208E+01   -.330E-02 0.624E-01 0.719E-01   0.416E-06 0.124E-02 -.986E-04
   0.283E+01 -.160E+03 -.607E+02   -.281E+01 0.158E+03 0.621E+02   0.112E-01 0.152E+01 -.133E+01   0.129E-04 0.581E-03 0.222E-03
   0.270E+01 0.163E+03 0.436E+02   -.270E+01 -.162E+03 -.449E+02   0.240E-01 -.148E+01 0.134E+01   0.169E-03 -.353E-03 -.584E-03
   0.296E+01 -.162E+03 0.503E+02   -.296E+01 0.160E+03 -.517E+02   0.290E-01 0.147E+01 0.134E+01   0.356E-04 0.526E-03 -.701E-03
   0.265E+01 0.158E+03 -.605E+02   -.263E+01 -.157E+03 0.619E+02   -.234E-02 -.144E+01 -.133E+01   -.635E-04 0.504E-04 0.800E-03
   0.153E+00 0.111E+03 -.165E+00   -.133E+00 -.112E+03 -.318E+00   -.101E-01 0.313E+00 0.519E+00   0.681E-04 -.118E-02 -.602E-03
   -.276E-01 -.990E+02 -.884E+01   0.351E-01 0.994E+02 0.934E+01   -.498E-02 -.328E+00 -.525E+00   0.539E-04 0.141E-02 -.960E-04
   0.294E+00 0.112E+03 -.259E+01   -.270E+00 -.112E+03 0.309E+01   -.217E-01 0.367E+00 -.496E+00   -.921E-04 -.103E-02 -.804E-04
   0.133E+00 -.959E+02 -.505E+01   -.121E+00 0.962E+02 0.452E+01   -.231E-01 -.310E+00 0.549E+00   -.629E-04 0.152E-02 -.504E-03
   -.108E+00 -.611E+02 -.225E+01   0.944E-01 0.610E+02 0.230E+01   0.830E-02 0.725E-01 0.368E-03   0.840E-05 0.266E-02 -.534E-03
   -.108E+00 0.711E+02 -.214E+01   0.922E-01 -.710E+02 0.207E+01   0.891E-02 -.794E-01 0.203E-01   0.262E-04 -.262E-02 0.262E-03
   0.153E-01 -.617E+02 -.243E+00   -.145E-01 0.616E+02 0.210E+00   -.297E-02 0.608E-01 -.172E-01   0.107E-05 0.248E-02 0.172E-03
   -.390E-01 0.703E+02 -.242E+01   0.340E-01 -.702E+02 0.247E+01   0.166E-02 -.846E-01 -.354E-02   -.205E-04 -.264E-02 -.439E-03
   0.199E-01 0.275E+02 0.169E+01   -.184E-01 -.274E+02 -.172E+01   -.284E-02 -.447E-01 0.676E-01   0.526E-04 -.101E-02 -.108E-04
   0.262E-01 -.162E+02 0.170E+01   -.258E-01 0.161E+02 -.166E+01   -.162E-02 0.600E-01 -.701E-01   0.291E-04 0.106E-02 0.586E-04
   -.219E-01 0.274E+02 0.162E+01   0.213E-01 -.274E+02 -.159E+01   -.117E-02 -.534E-01 -.699E-01   -.143E-04 -.108E-02 0.205E-03
   -.771E-02 -.165E+02 0.804E+00   0.684E-02 0.165E+02 -.835E+00   -.106E-02 0.650E-01 0.638E-01   -.124E-05 0.104E-02 -.156E-03
   0.359E+01 -.149E+03 -.375E+02   -.364E+01 0.148E+03 0.388E+02   0.595E-01 0.148E+01 -.124E+01   0.213E-03 0.951E-03 0.857E-03
   0.298E+01 0.163E+03 0.597E+02   -.299E+01 -.162E+03 -.610E+02   0.209E-01 -.147E+01 0.125E+01   0.171E-03 -.113E-02 -.488E-03
   0.430E+01 -.139E+03 0.659E+02   -.419E+01 0.138E+03 -.673E+02   -.594E-01 0.147E+01 0.136E+01   0.937E-04 0.114E-03 -.821E-03
   0.355E+01 0.166E+03 -.474E+02   -.345E+01 -.164E+03 0.488E+02   -.777E-01 -.142E+01 -.136E+01   -.124E-03 -.856E-03 0.620E-03
   0.475E+00 0.108E+03 0.649E+01   -.440E+00 -.108E+03 -.700E+01   -.554E-01 0.363E+00 0.498E+00   0.318E-04 -.102E-02 0.552E-05
   0.441E+00 -.100E+03 0.367E+01   -.411E+00 0.100E+03 -.314E+01   -.453E-01 -.351E+00 -.530E+00   0.160E-04 0.130E-02 0.412E-03
   0.251E-01 0.106E+03 0.169E+01   -.478E-02 -.106E+03 -.120E+01   -.149E-01 0.321E+00 -.504E+00   0.663E-04 -.115E-02 0.633E-03
   0.603E-01 -.103E+03 0.509E+01   -.386E-01 0.103E+03 -.560E+01   -.233E-01 -.250E+00 0.542E+00   0.164E-03 0.150E-02 -.264E-03
   0.104E+00 -.589E+02 0.349E+01   -.107E+00 0.588E+02 -.345E+01   -.590E-03 0.903E-01 -.968E-02   0.395E-04 0.262E-02 -.137E-03
   0.127E-01 0.714E+02 0.200E+01   -.281E-01 -.713E+02 -.204E+01   0.640E-02 -.900E-01 0.151E-01   0.103E-05 -.242E-02 0.395E-03
   -.388E-01 -.571E+02 0.352E+01   0.307E-01 0.570E+02 -.356E+01   0.355E-02 0.528E-01 -.102E-01   -.223E-04 0.262E-02 0.455E-03
   -.451E-01 0.719E+02 0.823E+00   0.445E-01 -.718E+02 -.776E+00   -.379E-02 -.801E-01 -.124E-01   0.169E-04 -.233E-02 -.392E-03
   0.217E-01 0.274E+02 -.734E+00   -.214E-01 -.273E+02 0.703E+00   -.259E-02 -.629E-01 0.643E-01   0.943E-05 -.111E-02 -.778E-04
   0.264E-01 -.143E+02 0.264E+00   -.258E-01 0.142E+02 -.225E+00   -.200E-02 0.519E-01 -.677E-01   0.409E-04 0.120E-02 0.860E-04
   0.130E-01 0.274E+02 -.136E+01   -.106E-01 -.273E+02 0.140E+01   -.366E-02 -.580E-01 -.635E-01   -.134E-04 -.107E-02 0.105E-03
   -.147E-01 -.145E+02 0.123E+01   0.157E-01 0.145E+02 -.125E+01   -.177E-02 0.631E-01 0.636E-01   -.189E-04 0.116E-02 -.112E-03
   0.498E+01 -.135E+03 -.581E+02   -.499E+01 0.133E+03 0.594E+02   0.156E-01 0.145E+01 -.128E+01   0.123E-03 0.354E-03 0.932E-03
   0.320E+01 0.151E+03 0.528E+02   -.322E+01 -.149E+03 -.541E+02   0.313E-01 -.142E+01 0.125E+01   0.334E-03 0.210E-03 -.748E-03
   0.390E+01 -.136E+03 0.386E+02   -.388E+01 0.134E+03 -.399E+02   0.974E-02 0.140E+01 0.132E+01   0.223E-04 0.409E-03 -.773E-03
   0.339E+01 0.151E+03 -.468E+02   -.336E+01 -.150E+03 0.481E+02   -.183E-01 -.150E+01 -.133E+01   0.810E-04 0.674E-03 0.103E-02
   0.416E+00 0.104E+03 0.349E+00   -.391E+00 -.105E+03 -.858E+00   -.322E-01 0.315E+00 0.532E+00   0.231E-04 -.117E-02 -.353E-03
   0.614E+00 -.893E+02 -.126E+01   -.602E+00 0.896E+02 0.181E+01   -.289E-01 -.325E+00 -.554E+00   -.143E-06 0.156E-02 0.522E-03
   0.400E+00 0.106E+03 -.585E+01   -.362E+00 -.106E+03 0.635E+01   -.517E-01 0.266E+00 -.529E+00   0.549E-04 -.130E-02 0.148E-03
   0.200E+00 -.903E+02 0.663E+01   -.189E+00 0.906E+02 -.712E+01   -.105E-01 -.259E+00 0.511E+00   0.366E-04 0.150E-02 0.115E-04
   0.109E+00 -.555E+02 -.169E+01   -.112E+00 0.554E+02 0.172E+01   0.898E-04 0.334E-01 0.215E-01   -.316E-04 0.289E-02 -.217E-03
   0.683E-01 0.688E+02 0.252E+00   -.654E-01 -.688E+02 -.304E+00   -.463E-02 -.900E-01 0.236E-01   0.687E-04 -.279E-02 0.360E-03
   -.260E-01 -.564E+02 -.276E+01   0.169E-01 0.563E+02 0.273E+01   0.209E-02 0.261E-01 -.193E-01   0.145E-04 0.287E-02 0.293E-03
   -.664E-01 0.690E+02 0.133E+01   0.524E-01 -.689E+02 -.128E+01   0.788E-02 -.652E-01 -.145E-01   -.373E-04 -.268E-02 -.318E-03
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 -----------------------------------------------------------------------------------------------
   0.456E+03 0.530E+00 -.144E+01   -.469E-12 -.576E-12 -.142E-13   -.456E+03 -.364E+00 0.153E+01   0.420E-01 0.194E-01 -.145E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.002266     -0.007045      0.040734
      0.00000     12.39458      3.05075        -0.000287      0.015221     -0.040066
      1.93346     10.46111      5.78509        -0.000578     -0.014045     -0.035889
      1.93346     12.39458      1.68358        -0.001032      0.016565      0.032662
      0.01460     18.25582      4.40510         0.035895     -0.012470      0.025629
      0.01351      4.59082      3.05629         0.027183     -0.003913     -0.001045
      1.95129     18.24315      5.79646         0.000002      0.035103     -0.059852
      1.94978      4.60288      1.66820         0.004000     -0.035865      0.035603
     -0.00822      6.57922      4.39975         0.007152     -0.026511      0.018556
     -0.00350     16.26804      3.06385         0.021438      0.045910     -0.019115
      1.92479      6.58503      5.79848        -0.006831      0.015490     -0.013885
      1.93263     16.26789      1.66992        -0.018806     -0.001024      0.010847
      0.00000     14.32804      4.41792        -0.005979     -0.007712      0.042258
      0.00000      8.52765      3.05075        -0.008024     -0.010939     -0.039316
      1.93346     14.32804      5.78509        -0.007912     -0.018328     -0.039092
      1.93346      8.52765      1.68358        -0.007208     -0.003620      0.022051
      0.00000     10.46111      9.88659        -0.001784     -0.015873      0.037498
      0.00000     12.39458      8.51942        -0.001782      0.016680     -0.036568
      1.93346     10.46111     11.25376        -0.001107     -0.015970     -0.030534
      1.93346     12.39458      7.15225        -0.000293      0.015012      0.031697
      0.01152     18.25911      9.86868         0.014820     -0.011520      0.044141
      0.01360      4.60094      8.53525         0.036820     -0.000751     -0.049624
      1.94573     18.25111     11.25970         0.024329      0.000462     -0.026490
      1.94785      4.60721      7.14305         0.020410     -0.035703      0.018684
     -0.00480      6.58650      9.87108         0.013962     -0.017566      0.027891
     -0.00415     16.27056      8.53640         0.012687      0.011885     -0.030594
      1.93038      6.58719     11.26578        -0.000871     -0.014683     -0.020595
      1.93092     16.26620      7.14228        -0.007259     -0.007044     -0.000080
      0.00000     14.32804      9.88659        -0.007522     -0.016994      0.049131
      0.00000      8.52765      8.51942        -0.006597      0.019526     -0.042476
      1.93346     14.32804     11.25376        -0.008000     -0.020663     -0.040646
      1.93346      8.52765      7.15225        -0.012934      0.014267      0.030000
      0.00000     10.46111     15.35526        -0.000089     -0.017245      0.047846
      0.00000     12.39458     13.98809        -0.000307      0.017454     -0.039948
      1.93346     10.46111      0.31642        -0.001383     -0.007514     -0.040060
      1.93346     12.39458     12.62092        -0.000607      0.013712      0.041037
      0.01283     18.25077     15.33369         0.022052      0.027092      0.043693
      0.01800      4.59690     14.00376         0.018649     -0.019738     -0.051115
      1.94550     18.24591      0.32286         0.032766      0.032614     -0.020214
      1.95057      4.60577     12.60759         0.021324     -0.015908      0.030796
     -0.00514      6.58259     15.33700         0.009794      0.003765      0.034959
     -0.00387     16.26684     13.99989         0.002537      0.001238     -0.021758
      1.92806      6.58401      0.32717         0.001414      0.023536      0.004989
      1.92873     16.27105     12.60264        -0.011462     -0.019541      0.016779
      0.00000     14.32804     15.35526        -0.005447     -0.023377      0.051620
      0.00000      8.52765     13.98809        -0.006572      0.010033     -0.048397
      1.93346     14.32804      0.31642        -0.002204     -0.014926     -0.050236
      1.93346      8.52765     12.62092        -0.003403      0.013201      0.044012
      3.86693     10.46111      4.41792        -0.001241     -0.002336      0.028884
      3.86693     12.39458      3.05075        -0.001196      0.014480     -0.030736
      5.80039     10.46111      5.78509        -0.001776     -0.014417     -0.040353
      5.80039     12.39458      1.68358        -0.001961      0.015934      0.032700
      3.88516     18.24805      4.40087         0.012175      0.015895      0.050984
      3.88333      4.60762      3.06583         0.004306     -0.033840     -0.049896
      5.81667     18.25018      5.79975         0.045604      0.020763     -0.067183
      5.81421      4.60582      1.66606         0.026468     -0.025656      0.037547
      3.86166      6.58617      4.40807        -0.020452      0.028823     -0.015394
      3.86877     16.26790      3.06147        -0.015004     -0.022238     -0.002567
      5.79517      6.58592      5.79949         0.005479     -0.002451     -0.019798
      5.80026     16.26589      1.66606        -0.001527      0.023387      0.028581
      3.86693     14.32804      4.41792        -0.003343     -0.005002      0.026531
      3.86693      8.52765      3.05075        -0.009050      0.005845     -0.024231
      5.80039     14.32804      5.78509        -0.004613     -0.031708     -0.055711
      5.80039      8.52765      1.68358        -0.004381      0.022985      0.034346
      3.86693     10.46111      9.88659        -0.002323     -0.016169      0.032575
      3.86693     12.39458      8.51942        -0.001382      0.012930     -0.029005
      5.80039     10.46111     11.25376        -0.001257     -0.016120     -0.030806
      5.80039     12.39458      7.15225        -0.000846      0.016299      0.037404
      3.88171     18.24378      9.87010         0.007157      0.022983      0.040024
      3.88766      4.60064      8.53190         0.009206     -0.002691     -0.059957
      5.81325     18.24600     11.26513         0.031001      0.027269     -0.047834
      5.82041      4.60097      7.13362         0.009955     -0.033826      0.038949
      3.86688      6.58363      9.87124        -0.006966      0.011128      0.021748
      3.86685     16.26440      8.53166        -0.016882     -0.001523     -0.008087
      5.79948      6.58855     11.26967        -0.014300     -0.028800     -0.029093
      5.79891     16.26649      7.13798         0.000734      0.018685      0.024070
      3.86693     14.32804      9.88659        -0.003195     -0.039947      0.045967
      3.86693      8.52765      8.51942        -0.001629      0.001870     -0.028911
      5.80039     14.32804     11.25376        -0.007037     -0.042638     -0.050136
      5.80039      8.52765      7.15225        -0.006211      0.023551      0.039849
      3.86693     10.46111     15.35526        -0.001231     -0.015083      0.042198
      3.86693     12.39458     13.98809        -0.000880      0.017365     -0.035606
      5.80039     10.46111      0.31642        -0.002979     -0.005893     -0.039677
      5.80039     12.39458     12.62092        -0.001993      0.012956      0.040961
      3.88306     18.24828     15.33813         0.008197      0.024079      0.050009
      3.88444      4.60588     14.00034         0.015813     -0.026579     -0.057670
      5.81696     18.24939      0.32774         0.020623      0.035851     -0.022830
      5.82042      4.60384     12.60777         0.016610     -0.021167      0.036442
      3.86357      6.58547     15.34077        -0.014429      0.013986      0.012674
      3.86201     16.26709     13.99901         0.005274     -0.004232     -0.009014
      5.79697      6.58925      0.32609        -0.002012     -0.021967      0.014027
      5.79696     16.26512     12.60641        -0.008483      0.019417      0.017746
      3.86693     14.32804     15.35526        -0.012286     -0.022738      0.042279
      3.86693      8.52765     13.98809        -0.008353      0.016133     -0.040802
      5.80039     14.32804      0.31642        -0.004046     -0.033289     -0.070676
      5.80039      8.52765     12.62092        -0.005121      0.031716      0.060454
      7.34252     24.94404      8.62165        -0.200303     -0.002120      0.000080
      0.09815      3.26852      4.11421        -0.008258      0.092791      0.004910
      2.03168      3.29650      0.59159         0.046486      0.032126      0.055558
      0.09789      3.29687      9.61243         0.009382      0.024394     -0.039419
      2.03199      3.30810      6.05627         0.002557      0.013469      0.044423
      0.10401      3.29330     15.08360        -0.062591      0.033575     -0.014204
      2.03510      3.30402     11.52593        -0.027729      0.010219      0.014873
      3.96590      3.31007      4.15279        -0.001190      0.011601     -0.088994
      5.90157      3.30145      0.58653        -0.040411      0.032182      0.046455
      3.96719      3.30257      9.61719        -0.033315      0.006921     -0.024646
      5.91160      3.30397      6.04547        -0.031965      0.020564      0.094837
      3.96214      3.30261     15.08008        -0.026342      0.025698     -0.012290
      5.90511      3.30609     11.52159        -0.043749      0.006449      0.031365
      0.09981     19.56936      3.33786        -0.020984     -0.059284     -0.010638
      2.03781     19.54819      6.87234        -0.003052      0.001875     -0.003455
      0.09822     19.56454      8.79394        -0.022500     -0.025831      0.004612
      2.03730     19.54947     12.34372        -0.028836     -0.005074     -0.013958
      0.10336     19.55222     14.25121        -0.051460     -0.024765      0.020318
      2.03138     19.54842      1.40444        -0.027164     -0.013430      0.001988
      3.96446     19.54297      3.31188        -0.035216     -0.001007      0.036794
      5.91237     19.55418      6.87959        -0.059430     -0.016529     -0.046035
      3.96752     19.54198      8.78436        -0.002112     -0.020768      0.048682
      5.89993     19.55148     12.34184        -0.039131     -0.003451     -0.013577
      3.96860     19.54776     14.25405        -0.052207     -0.016607      0.016031
      5.90672     19.54607      1.41517        -0.053411     -0.004163     -0.034579
      7.07865      3.19190      4.77205         0.015424      0.027922     -0.024615
      1.27313      3.21352     -0.05774        -0.019659      0.019492     -0.016337
      7.07346      3.21967     10.26408        -0.009483      0.016545      0.012642
      1.27665      3.22068      5.40565        -0.036288      0.009530     -0.003269
      7.07662      3.21430     15.73447         0.036162      0.023836     -0.040905
      1.27350      3.22269     10.87800         0.017478      0.012566      0.013134
      3.20019      3.23376      4.79461        -0.001744      0.002117      0.034772
      5.13574      3.22095     -0.05516         0.017395     -0.000096     -0.026197
      3.20295      3.22857     10.26422         0.037112      0.004263     -0.008302
      5.13885      3.21205      5.41296         0.029322      0.040184     -0.023945
      3.20138      3.22907     15.73073         0.026493      0.000675     -0.016073
      5.14084      3.22350     10.87593         0.024660      0.022744      0.016181
      7.07898     19.64349      2.68012         0.022594     -0.021368      0.029023
      1.27962     19.63866      7.52104        -0.002664     -0.017432     -0.008482
      7.08025     19.63803      8.13208         0.018424     -0.023599      0.034123
      1.27642     19.62928     12.99333         0.017269     -0.012846     -0.012686
      7.07641     19.63575     13.60122         0.030493     -0.029786      0.029417
      1.27735     19.63115      2.06040         0.000113     -0.016472     -0.032516
      3.20083     19.61498      2.66411         0.035446     -0.001102      0.005421
      5.14872     19.63177      7.52493        -0.001755     -0.008298      0.017446
      3.20470     19.61720      8.13756         0.015655      0.005472     -0.015883
      5.13908     19.63038     12.99163         0.025595     -0.014282     -0.007644
      3.20584     19.62294     13.60489         0.043064     -0.008335      0.017928
      5.13994     19.63274      2.05826         0.049516     -0.038109     -0.025537
      6.55888     27.03657     10.37263         0.041041      0.001668      0.011471
      5.50153     26.16030     11.50400         0.002952      0.034836     -0.006892
      7.26532     26.22209     11.79547        -0.050771     -0.016195      0.011692
      7.07433     23.45404     11.69045        -0.036546      0.020164      0.022939
      5.33892     23.79710     11.43038        -0.016958     -0.034623     -0.003110
      6.24782     22.85706     10.22563         0.045834     -0.002542      0.012453
      6.30354     27.16381      7.20384         0.030215     -0.012078     -0.022539
      6.60193     26.44736      5.59429        -0.076360      0.010020      0.026067
      4.96877     26.38102      6.32065        -0.022107      0.039014      0.010407
      4.80955     23.98100      6.24529        -0.029827     -0.038654      0.005066
      6.42194     23.74487      5.50835        -0.070564     -0.000645      0.017024
      6.02556     22.97390      7.06966         0.032923      0.010366     -0.024693
      0.47447     26.15674      8.59281         0.040977      0.059512     -0.002309
      0.32187     23.63934      8.50329         0.020369     -0.057576     -0.003588
      6.63610     24.93350     10.20672         0.049582     -0.001589     -0.044221
      6.37144     25.05412      7.18894         0.076069     -0.015523      0.167746
      6.48914     26.14090     11.00665         0.007317     -0.109543     -0.044322
      6.31586     23.70627     10.92131         0.027203      0.088861     -0.061886
      6.04874     26.31785      6.54883         0.061325     -0.076474     -0.056587
      5.88756     23.88671      6.47139         0.070727      0.072248     -0.038028
 -----------------------------------------------------------------------------------
    total drift:                                0.004768      0.185341      0.075243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6708923557 eV

  energy  without entropy=     -902.7595990813  energy(sigma->0) =     -902.70046126
 
 d Force = 0.1264402E-01[ 0.797E-02, 0.173E-01]  d Energy = 0.1266881E-01-0.248E-04
 d Force =-0.3475896E+02[-0.348E+02,-0.347E+02]  d Ewald  =-0.3475891E+02-0.456E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.012669  1 .order   -0.012644   -0.017317   -0.007971
  (g-gl).g = 0.483E-01      g.g   = 0.572E-01  gl.gl    = 0.602E-01
 g(Force)  = 0.572E-01   g(Stress)= 0.000E+00 ortho     = 0.259E-03
 gamma     =   0.80165
 trial     =   0.30180
 opt step  =   0.55919  (harmonic =   0.55919) maximal distance =0.01570185
 next E    =  -902.674266   (d E  =  -0.01604)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2560722E-04  (-0.1276795E+00)
 number of electron     595.9999792 magnetization 
 augmentation part       -4.7240872 magnetization 

  free energy =  -0.902670919552E+03  energy without entropy=  -0.902763860501E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.3943619E-02  (-0.4175913E-02)
 number of electron     595.9999793 magnetization 
 augmentation part       -4.7354769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7380
  0.7380

  free energy =  -0.902674863171E+03  energy without entropy=  -0.902758638113E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.1084841E-03  (-0.2291443E-03)
 number of electron     595.9999792 magnetization 
 augmentation part       -4.7302634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6463
  0.8504  0.4423

  free energy =  -0.902674754687E+03  energy without entropy=  -0.902770057750E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.4331029E-03  (-0.9343294E-04)
 number of electron     595.9999792 magnetization 
 augmentation part       -4.7324096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1191
  1.9773  1.0305  0.3495

  free energy =  -0.902674321585E+03  energy without entropy=  -0.902762458617E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9202507E-05  (-0.6182340E-04)
 number of electron     595.9999792 magnetization 
 augmentation part       -4.7322023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1034
  2.1439  0.9546  0.9546  0.3606

  free energy =  -0.902674330787E+03  energy without entropy=  -0.902762743592E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1518791E-05  (-0.1803071E-04)
 number of electron     595.9999792 magnetization 
 augmentation part       -4.7301469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1308
  2.3494  1.0878  1.0878  0.3585  0.7705

  free energy =  -0.902674329268E+03  energy without entropy=  -0.902763515838E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.5266411E-06  (-0.3881520E-05)
 number of electron     595.9999792 magnetization 
 augmentation part       -4.7301469 magnetization 

  free energy =  -0.902674328742E+03  energy without entropy=  -0.902763536868E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6453       2 -87.6448       3 -87.6414       4 -87.6418       5 -88.0173
       6 -88.0146       7 -88.0162       8 -88.0168       9 -87.6320      10 -87.6275
      11 -87.6241      12 -87.6264      13 -87.6532      14 -87.6556      15 -87.6494
      16 -87.6517      17 -87.6429      18 -87.6435      19 -87.6409      20 -87.6412
      21 -88.0184      22 -88.0222      23 -88.0187      24 -88.0239      25 -87.6262
      26 -87.6277      27 -87.6267      28 -87.6237      29 -87.6518      30 -87.6502
      31 -87.6483      32 -87.6491      33 -87.6440      34 -87.6430      35 -87.6416
      36 -87.6415      37 -88.0243      38 -88.0249      39 -88.0231      40 -88.0200
      41 -87.6269      42 -87.6252      43 -87.6266      44 -87.6253      45 -87.6519
      46 -87.6525      47 -87.6485      48 -87.6497      49 -87.6410      50 -87.6414
      51 -87.6418      52 -87.6426      53 -88.0231      54 -88.0186      55 -88.0289
      56 -88.0171      57 -87.6232      58 -87.6257      59 -87.6239      60 -87.6224
      61 -87.6505      62 -87.6502      63 -87.6513      64 -87.6509      65 -87.6416
      66 -87.6408      67 -87.6411      68 -87.6423      69 -88.0123      70 -88.0258
      71 -88.0176      72 -88.0262      73 -87.6282      74 -87.6206      75 -87.6248
      76 -87.6294      77 -87.6473      78 -87.6505      79 -87.6475      80 -87.6493
      81 -87.6414      82 -87.6405      83 -87.6415      84 -87.6410      85 -88.0181
      86 -88.0146      87 -88.0242      88 -88.0236      89 -87.6233      90 -87.6255
      91 -87.6254      92 -87.6238      93 -87.6498      94 -87.6494      95 -87.6485
      96 -87.6485      97 -86.2313      98 -74.7898      99 -74.8100     100 -74.8097
     101 -74.8286     102 -74.8136     103 -74.8211     104 -74.8024     105 -74.8220
     106 -74.8139     107 -74.8160     108 -74.7985     109 -74.8202     110 -74.8001
     111 -74.8119     112 -74.7918     113 -74.8101     114 -74.8166     115 -74.8247
     116 -74.8114     117 -74.8417     118 -74.8019     119 -74.8132     120 -74.8068
     121 -74.8096     122 -38.1596     123 -38.1940     124 -38.1776     125 -38.2309
     126 -38.1530     127 -38.1969     128 -38.1797     129 -38.2101     130 -38.1593
     131 -38.1832     132 -38.1500     133 -38.1823     134 -38.1672     135 -38.2063
     136 -38.1481     137 -38.1858     138 -38.1730     139 -38.2112     140 -38.1695
     141 -38.2106     142 -38.1670     143 -38.1851     144 -38.1548     145 -38.1682
     146 -35.0076     147 -34.7545     148 -34.6571     149 -34.6618     150 -34.7605
     151 -34.9912     152 -34.9882     153 -34.6895     154 -34.7636     155 -34.7681
     156 -34.6894     157 -34.9834     158 -33.4513     159 -33.4478     160 -65.9983
     161 -65.9890     162 -52.1378     163 -52.1338     164 -52.1194     165 -52.1165
 
 
 
 E-fermi :   2.2590     XC(G=0):  -6.8102     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4911      2.00000
      2     -19.4906      2.00000
      3     -19.4640      2.00000
      4     -19.4628      2.00000
      5     -19.4593      2.00000
      6     -19.4562      2.00000
      7     -19.0187      2.00000
      8     -19.0095      2.00000
      9     -19.0079      2.00000
     10     -19.0073      2.00000
     11     -19.0023      2.00000
     12     -19.0012      2.00000
     13     -18.9962      2.00000
     14     -18.9921      2.00000
     15     -18.9882      2.00000
     16     -18.9833      2.00000
     17     -18.9798      2.00000
     18     -18.9788      2.00000
     19     -18.5819      2.00000
     20     -18.5805      2.00000
     21     -18.5799      2.00000
     22     -18.5781      2.00000
     23     -18.5406      2.00000
     24     -18.5390      2.00000
     25     -15.3909      2.00000
     26     -15.1556      2.00000
     27     -10.5255      2.00000
     28     -10.4680      2.00000
     29     -10.2367      2.00000
     30      -9.9000      2.00000
     31      -9.7672      2.00000
     32      -9.7664      2.00000
     33      -9.4510      2.00000
     34      -9.4485      2.00000
     35      -9.4313      2.00000
     36      -9.0268      2.00000
     37      -9.0235      2.00000
     38      -8.9148      2.00000
     39      -8.7535      2.00000
     40      -8.6043      2.00000
     41      -8.6020      2.00000
     42      -8.3970      2.00000
     43      -8.3967      2.00000
     44      -8.3438      2.00000
     45      -8.2722      2.00000
     46      -8.2714      2.00000
     47      -8.2594      2.00000
     48      -8.2570      2.00000
     49      -8.1188      2.00000
     50      -8.1170      2.00000
     51      -8.1145      2.00000
     52      -8.1104      2.00000
     53      -8.1077      2.00000
     54      -8.1069      2.00000
     55      -8.1037      2.00000
     56      -8.0362      2.00000
     57      -8.0272      2.00000
     58      -8.0181      2.00000
     59      -8.0158      2.00000
     60      -8.0144      2.00000
     61      -8.0124      2.00000
     62      -8.0067      2.00000
     63      -7.9985      2.00000
     64      -7.8070      2.00000
     65      -7.8047      2.00000
     66      -7.7995      2.00000
     67      -7.7953      2.00000
     68      -7.7795      2.00000
     69      -7.7658      2.00000
     70      -7.6735      2.00000
     71      -7.4283      2.00000
     72      -7.4193      2.00000
     73      -7.3925      2.00000
     74      -7.3920      2.00000
     75      -7.3905      2.00000
     76      -7.3872      2.00000
     77      -7.1839      2.00000
     78      -7.1754      2.00000
     79      -7.1738      2.00000
     80      -7.1655      2.00000
     81      -6.9795      2.00000
     82      -6.9761      2.00000
     83      -6.9677      2.00000
     84      -6.8742      2.00000
     85      -6.8723      2.00000
     86      -6.7728      2.00000
     87      -6.7710      2.00000
     88      -6.7706      2.00000
     89      -6.7693      2.00000
     90      -6.4442      2.00000
     91      -6.1800      2.00000
     92      -6.1747      2.00000
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    291       0.6028      2.00000
    292       0.6035      2.00000
    293       0.6049      2.00000
    294       0.6057      2.00000
    295       0.6460      2.00000
    296       0.6522      2.00000
    297       1.7239      2.00102
    298       2.0952      1.98958
    299       2.5049     -0.07091
    300       2.5063     -0.07087
    301       2.7681     -0.00189
    302       2.7693     -0.00184
    303       3.0224     -0.00000
    304       3.0243     -0.00000
    305       3.3113     -0.00000
    306       3.3174     -0.00000
    307       3.3249     -0.00000
    308       3.3271     -0.00000
    309       3.3276     -0.00000
    310       3.3284     -0.00000
    311       3.4224     -0.00000
    312       3.4235     -0.00000
    313       3.4235     -0.00000
    314       3.4244     -0.00000
    315       3.6469     -0.00000
    316       3.6505     -0.00000
    317       3.6662     -0.00000
    318       3.6677     -0.00000
    319       3.6696     -0.00000
    320       3.6720     -0.00000
    321       3.6926     -0.00000
    322       3.6962     -0.00000
    323       3.7014     -0.00000
    324       3.7031     -0.00000
    325       3.7810     -0.00000
    326       3.7850     -0.00000
    327       3.7872     -0.00000
    328       3.7898     -0.00000
    329       4.0686     -0.00000
    330       4.0704     -0.00000
    331       4.0715     -0.00000
    332       4.0724     -0.00000
    333       4.1162     -0.00000
    334       4.1195     -0.00000
    335       4.2113     -0.00000
    336       4.2122     -0.00000
    337       4.2255     -0.00000
    338       4.2270     -0.00000
    339       4.3996     -0.00000
    340       4.4028     -0.00000
    341       4.4035     -0.00000
    342       4.4049     -0.00000
    343       4.4947     -0.00000
    344       4.4991     -0.00000
    345       4.5006     -0.00000
    346       4.5015     -0.00000
    347       4.5025     -0.00000
    348       4.5029     -0.00000
    349       4.5497     -0.00000
    350       4.5510     -0.00000
    351       4.5524     -0.00000
    352       4.5541     -0.00000
    353       4.5820     -0.00000
    354       4.5928     -0.00000
    355       4.8238     -0.00000
    356       4.8243     -0.00000
    357       4.8307     -0.00000
    358       4.8310     -0.00000
    359       4.9613     -0.00000
    360       4.9638     -0.00000
    361       5.0000     -0.00000
    362       5.0005     -0.00000
    363       5.0010     -0.00000
    364       5.0012     -0.00000
    365       5.0062     -0.00000
    366       5.0085     -0.00000
    367       5.1244     -0.00000
    368       5.1281     -0.00000
    369       5.1332     -0.00000
    370       5.1339     -0.00000
    371       5.1482     -0.00000
    372       5.1567     -0.00000
    373       5.3135     -0.00000
    374       5.3222     -0.00000
    375       5.3633     -0.00000
    376       5.3634     -0.00000
    377       5.3638     -0.00000
    378       5.3662     -0.00000
    379       5.4195     -0.00000
    380       5.4203     -0.00000
    381       5.4236     -0.00000
    382       5.4239     -0.00000
    383       5.6555     -0.00000
    384       5.6752     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.415  36.863  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.000  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.000   0.002   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23500.83161-33575.06861 23910.48857    57.97053   -42.47510    99.26455
  Hartree 30372.54076-24420.05669 29679.07625    35.60290   -42.63269    70.21262
  E(xc)   -2173.34881 -2176.70384 -2170.38925     0.07969     0.05167     0.07680
  Local  -61296.69345 50489.43114-60929.07830   -90.64491    87.18876  -167.19529
  n-local  2963.57008  2971.83455  2981.80942     0.74885    -0.19616     0.77800
  augment  -398.28002  -385.48581  -397.50722    -0.13144    -0.08882    -0.08974
  Kinetic  6761.83381  6810.26172  6610.98852    -3.60789    -1.61233    -3.00063
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -7.1950228    -23.4365118    -52.2610054      0.0177294      0.2353422      0.0463034
  in kB       -3.1914702    -10.3956486    -23.1812248      0.0078642      0.1043899      0.0205386
  external PRESSURE =     -12.2561145 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.221E-01 0.275E+02 0.171E+01   0.216E-01 -.275E+02 -.173E+01   -.191E-02 -.565E-01 0.547E-01   -.420E-04 -.807E-03 0.286E-05
   -.221E-01 -.162E+02 0.169E+01   0.261E-01 0.162E+02 -.166E+01   -.430E-02 0.559E-01 -.605E-01   -.193E-04 0.864E-03 0.503E-04
   0.202E-01 0.274E+02 0.164E+01   -.163E-01 -.274E+02 -.159E+01   -.438E-02 -.556E-01 -.769E-01   0.181E-04 -.841E-03 0.109E-03
   0.668E-02 -.166E+02 0.799E+00   -.417E-02 0.165E+02 -.837E+00   -.352E-02 0.572E-01 0.702E-01   0.714E-05 0.841E-03 -.102E-03
   0.154E+01 -.148E+03 -.351E+02   -.155E+01 0.147E+03 0.365E+02   0.394E-01 0.137E+01 -.140E+01   -.256E-04 0.609E-03 0.615E-04
   0.231E+01 0.163E+03 0.572E+02   -.231E+01 -.161E+03 -.587E+02   0.299E-01 -.131E+01 0.147E+01   -.210E-04 -.768E-03 0.202E-03
   0.217E+01 -.142E+03 0.651E+02   -.221E+01 0.140E+03 -.664E+02   0.354E-01 0.139E+01 0.127E+01   -.494E-04 0.158E-03 -.381E-03
   0.215E+01 0.166E+03 -.477E+02   -.222E+01 -.165E+03 0.491E+02   0.797E-01 -.140E+01 -.132E+01   0.116E-03 -.499E-03 0.342E-03
   0.237E-01 0.109E+03 0.680E+01   -.134E-01 -.109E+03 -.724E+01   -.275E-02 0.227E+00 0.461E+00   -.480E-04 -.695E-03 0.137E-03
   -.901E-01 -.101E+03 0.361E+01   0.980E-01 0.101E+03 -.313E+01   0.118E-01 -.220E+00 -.495E+00   0.283E-04 0.996E-03 0.151E-03
   0.568E+00 0.106E+03 0.194E+01   -.534E+00 -.107E+03 -.141E+01   -.398E-01 0.314E+00 -.534E+00   0.411E-04 -.718E-03 0.315E-03
   0.299E+00 -.103E+03 0.481E+01   -.299E+00 0.103E+03 -.535E+01   -.189E-01 -.264E+00 0.537E+00   -.921E-04 0.978E-03 -.118E-03
   -.112E+00 -.589E+02 0.346E+01   0.104E+00 0.588E+02 -.341E+01   0.230E-02 0.705E-01 -.254E-02   0.837E-05 0.203E-02 -.194E-03
   -.122E+00 0.715E+02 0.188E+01   0.110E+00 -.714E+02 -.196E+01   0.385E-02 -.998E-01 0.364E-01   0.125E-04 -.190E-02 0.347E-03
   -.406E-02 -.573E+02 0.356E+01   -.802E-02 0.573E+02 -.357E+01   0.405E-02 0.514E-01 -.251E-01   0.171E-05 0.204E-02 0.281E-03
   -.118E-01 0.720E+02 0.891E+00   0.120E-02 -.719E+02 -.837E+00   0.344E-02 -.101E+00 -.260E-01   -.104E-04 -.183E-02 -.251E-03
   -.204E-01 0.273E+02 -.718E+00   0.221E-01 -.273E+02 0.694E+00   -.343E-02 -.546E-01 0.605E-01   -.113E-05 -.894E-03 -.582E-04
   -.262E-01 -.143E+02 0.259E+00   0.267E-01 0.143E+02 -.234E+00   -.235E-02 0.622E-01 -.600E-01   -.334E-04 0.937E-03 0.568E-04
   -.103E-01 0.274E+02 -.136E+01   0.121E-01 -.273E+02 0.140E+01   -.284E-02 -.538E-01 -.677E-01   0.144E-04 -.889E-03 0.817E-04
   0.172E-01 -.146E+02 0.122E+01   -.136E-01 0.145E+02 -.126E+01   -.380E-02 0.586E-01 0.716E-01   0.180E-04 0.890E-03 -.433E-04
   0.737E+00 -.132E+03 -.575E+02   -.726E+00 0.131E+03 0.589E+02   0.779E-02 0.139E+01 -.132E+01   0.295E-05 0.224E-03 0.279E-03
   0.202E+01 0.149E+03 0.521E+02   -.201E+01 -.148E+03 -.535E+02   0.221E-01 -.139E+01 0.133E+01   -.459E-04 0.409E-03 -.113E-03
   0.221E+01 -.140E+03 0.397E+02   -.221E+01 0.139E+03 -.410E+02   0.220E-01 0.140E+01 0.133E+01   -.263E-04 -.105E-03 -.526E-03
   0.254E+01 0.152E+03 -.467E+02   -.257E+01 -.151E+03 0.481E+02   0.482E-01 -.149E+01 -.135E+01   0.169E-03 0.544E-03 0.608E-03
   -.196E-01 0.105E+03 0.369E+00   0.311E-01 -.105E+03 -.855E+00   -.609E-03 0.252E+00 0.510E+00   0.456E-04 -.828E-03 -.125E-03
   -.278E+00 -.896E+02 -.145E+01   0.297E+00 0.899E+02 0.196E+01   -.908E-02 -.279E+00 -.536E+00   -.104E-05 0.120E-02 0.386E-03
   0.108E+00 0.106E+03 -.559E+01   -.103E+00 -.106E+03 0.611E+01   -.657E-02 0.283E+00 -.536E+00   -.106E-04 -.804E-03 0.658E-04
   0.284E+00 -.912E+02 0.628E+01   -.251E+00 0.915E+02 -.681E+01   -.409E-01 -.292E+00 0.532E+00   -.129E-04 0.104E-02 0.122E-03
   -.129E+00 -.556E+02 -.156E+01   0.123E+00 0.555E+02 0.162E+01   -.836E-03 0.610E-01 -.351E-02   0.369E-04 0.228E-02 -.171E-03
   -.811E-01 0.687E+02 0.412E+00   0.766E-01 -.687E+02 -.459E+00   -.165E-02 -.478E-01 -.787E-03   -.129E-04 -.216E-02 0.295E-03
   -.513E-01 -.566E+02 -.280E+01   0.359E-01 0.566E+02 0.277E+01   0.736E-02 0.319E-01 -.157E-01   -.226E-04 0.229E-02 0.244E-03
   -.623E-01 0.692E+02 0.128E+01   0.416E-01 -.691E+02 -.125E+01   0.805E-02 -.578E-01 0.273E-02   0.288E-04 -.206E-02 -.161E-03
   -.231E-01 0.276E+02 -.105E+01   0.264E-01 -.276E+02 0.102E+01   -.315E-02 -.660E-01 0.692E-01   -.877E-05 -.786E-03 -.970E-04
   -.277E-01 -.160E+02 -.190E+01   0.292E-01 0.159E+02 0.193E+01   -.163E-02 0.576E-01 -.652E-01   0.552E-05 0.914E-03 0.484E-04
   0.814E-02 0.277E+02 -.159E+00   -.622E-02 -.276E+02 0.196E+00   -.321E-02 -.487E-01 -.756E-01   -.520E-05 -.748E-03 0.363E-04
   -.263E-02 -.154E+02 -.211E+01   0.553E-02 0.153E+02 0.208E+01   -.334E-02 0.611E-01 0.738E-01   0.290E-06 0.962E-03 -.725E-04
   0.280E+01 -.160E+03 -.606E+02   -.280E+01 0.158E+03 0.620E+02   0.152E-01 0.150E+01 -.133E+01   0.153E-04 0.191E-03 0.144E-03
   0.273E+01 0.163E+03 0.435E+02   -.273E+01 -.162E+03 -.449E+02   0.255E-01 -.144E+01 0.133E+01   0.155E-03 -.122E-04 -.401E-03
   0.298E+01 -.162E+03 0.502E+02   -.296E+01 0.161E+03 -.515E+02   0.213E-01 0.146E+01 0.134E+01   0.272E-04 0.971E-04 -.595E-03
   0.265E+01 0.158E+03 -.603E+02   -.262E+01 -.157E+03 0.617E+02   -.102E-01 -.142E+01 -.134E+01   -.516E-04 0.408E-03 0.694E-03
   0.157E+00 0.112E+03 -.212E+00   -.136E+00 -.112E+03 -.280E+00   -.877E-02 0.292E+00 0.524E+00   0.595E-04 -.863E-03 -.478E-03
   -.233E-01 -.993E+02 -.882E+01   0.311E-01 0.996E+02 0.933E+01   -.592E-02 -.298E+00 -.529E+00   0.432E-04 0.101E-02 -.708E-04
   0.274E+00 0.112E+03 -.259E+01   -.252E+00 -.112E+03 0.310E+01   -.206E-01 0.337E+00 -.494E+00   -.736E-04 -.752E-03 -.682E-04
   0.116E+00 -.962E+02 -.511E+01   -.105E+00 0.964E+02 0.457E+01   -.200E-01 -.288E+00 0.553E+00   -.517E-04 0.110E-02 -.377E-03
   -.106E+00 -.611E+02 -.232E+01   0.925E-01 0.610E+02 0.236E+01   0.859E-02 0.535E-01 0.184E-01   0.800E-05 0.208E-02 -.421E-03
   -.105E+00 0.711E+02 -.207E+01   0.896E-01 -.710E+02 0.202E+01   0.934E-02 -.598E-01 0.277E-02   0.226E-04 -.207E-02 0.198E-03
   0.124E-01 -.617E+02 -.204E+00   -.104E-01 0.616E+02 0.181E+00   -.325E-02 0.493E-01 -.285E-01   0.214E-05 0.193E-02 0.142E-03
   -.386E-01 0.704E+02 -.247E+01   0.344E-01 -.703E+02 0.251E+01   0.151E-02 -.696E-01 0.103E-01   -.175E-04 -.209E-02 -.371E-03
   0.212E-01 0.275E+02 0.169E+01   -.194E-01 -.274E+02 -.173E+01   -.290E-02 -.437E-01 0.683E-01   0.411E-04 -.792E-03 0.413E-05
   0.262E-01 -.162E+02 0.171E+01   -.258E-01 0.162E+02 -.166E+01   -.149E-02 0.597E-01 -.709E-01   0.221E-04 0.820E-03 0.488E-04
   -.191E-01 0.274E+02 0.163E+01   0.187E-01 -.273E+02 -.159E+01   -.116E-02 -.516E-01 -.725E-01   -.141E-04 -.863E-03 0.170E-03
   -.432E-02 -.166E+02 0.804E+00   0.360E-02 0.165E+02 -.839E+00   -.112E-02 0.641E-01 0.660E-01   -.186E-05 0.820E-03 -.117E-03
   0.363E+01 -.150E+03 -.374E+02   -.367E+01 0.148E+03 0.387E+02   0.581E-01 0.145E+01 -.125E+01   0.168E-03 0.435E-03 0.659E-03
   0.306E+01 0.163E+03 0.596E+02   -.307E+01 -.162E+03 -.609E+02   0.211E-01 -.143E+01 0.125E+01   0.105E-03 -.560E-03 -.452E-03
   0.438E+01 -.139E+03 0.657E+02   -.428E+01 0.138E+03 -.671E+02   -.539E-01 0.148E+01 0.139E+01   0.846E-04 -.238E-03 -.655E-03
   0.355E+01 0.166E+03 -.472E+02   -.345E+01 -.164E+03 0.487E+02   -.719E-01 -.143E+01 -.138E+01   -.116E-03 -.345E-03 0.452E-03
   0.484E+00 0.108E+03 0.644E+01   -.450E+00 -.108E+03 -.696E+01   -.517E-01 0.332E+00 0.501E+00   0.162E-04 -.677E-03 -.167E-06
   0.438E+00 -.100E+03 0.371E+01   -.409E+00 0.101E+03 -.317E+01   -.443E-01 -.322E+00 -.534E+00   0.713E-05 0.872E-03 0.305E-03
   0.696E-01 0.106E+03 0.175E+01   -.473E-01 -.106E+03 -.125E+01   -.166E-01 0.300E+00 -.508E+00   0.477E-04 -.750E-03 0.509E-03
   0.104E+00 -.103E+03 0.506E+01   -.793E-01 0.103E+03 -.558E+01   -.274E-01 -.233E+00 0.542E+00   0.135E-03 0.104E-02 -.222E-03
   0.105E+00 -.589E+02 0.345E+01   -.108E+00 0.588E+02 -.342E+01   -.580E-03 0.733E-01 0.420E-02   0.295E-04 0.202E-02 -.122E-03
   0.131E-01 0.714E+02 0.206E+01   -.297E-01 -.713E+02 -.209E+01   0.709E-02 -.703E-01 -.105E-02   -.347E-05 -.190E-02 0.331E-03
   -.340E-01 -.571E+02 0.357E+01   0.250E-01 0.570E+02 -.360E+01   0.439E-02 0.405E-01 -.230E-01   -.153E-04 0.202E-02 0.352E-03
   -.401E-01 0.719E+02 0.765E+00   0.394E-01 -.718E+02 -.730E+00   -.353E-02 -.619E-01 0.458E-02   0.885E-05 -.183E-02 -.311E-03
   0.216E-01 0.274E+02 -.734E+00   -.214E-01 -.273E+02 0.700E+00   -.233E-02 -.625E-01 0.654E-01   0.730E-05 -.893E-03 -.747E-04
   0.268E-01 -.143E+02 0.267E+00   -.261E-01 0.143E+02 -.226E+00   -.203E-02 0.508E-01 -.689E-01   0.325E-04 0.913E-03 0.558E-04
   0.145E-01 0.274E+02 -.137E+01   -.121E-01 -.273E+02 0.140E+01   -.358E-02 -.571E-01 -.653E-01   -.973E-05 -.861E-03 0.691E-04
   -.130E-01 -.145E+02 0.123E+01   0.142E-01 0.145E+02 -.126E+01   -.177E-02 0.621E-01 0.659E-01   -.150E-04 0.886E-03 -.977E-04
   0.503E+01 -.134E+03 -.579E+02   -.503E+01 0.133E+03 0.592E+02   0.193E-01 0.143E+01 -.129E+01   0.113E-03 -.515E-05 0.789E-03
   0.327E+01 0.151E+03 0.526E+02   -.329E+01 -.149E+03 -.539E+02   0.322E-01 -.139E+01 0.125E+01   0.273E-03 0.623E-03 -.548E-03
   0.391E+01 -.136E+03 0.383E+02   -.389E+01 0.135E+03 -.397E+02   0.101E-01 0.141E+01 0.134E+01   0.355E-04 0.568E-04 -.577E-03
   0.349E+01 0.151E+03 -.466E+02   -.346E+01 -.150E+03 0.480E+02   -.200E-01 -.148E+01 -.135E+01   0.794E-04 0.102E-02 0.801E-03
   0.420E+00 0.105E+03 0.297E+00   -.396E+00 -.105E+03 -.814E+00   -.305E-01 0.290E+00 0.535E+00   0.161E-04 -.769E-03 -.263E-03
   0.619E+00 -.895E+02 -.118E+01   -.606E+00 0.898E+02 0.173E+01   -.283E-01 -.305E+00 -.557E+00   -.192E-06 0.109E-02 0.421E-03
   0.415E+00 0.106E+03 -.581E+01   -.377E+00 -.106E+03 0.632E+01   -.510E-01 0.243E+00 -.532E+00   0.502E-04 -.899E-03 0.113E-03
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 -----------------------------------------------------------------------------------------------
   0.456E+03 0.311E+00 -.165E+01   0.107E-12 -.436E-11 -.156E-12   -.457E+03 -.119E+00 0.172E+01   0.363E-01 0.169E-01 -.110E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.002383     -0.006715      0.039653
      0.00000     12.39458      3.05075        -0.000281      0.014509     -0.038634
      1.93346     10.46111      5.78509        -0.000441     -0.013475     -0.034580
      1.93346     12.39458      1.68358        -0.001013      0.015926      0.031508
      0.01497     18.25387      4.40511         0.036679     -0.007355      0.013117
      0.01357      4.59218      3.05652         0.029902     -0.001121      0.002669
      1.95105     18.24202      5.79614         0.001729      0.031360     -0.048488
      1.94959      4.60347      1.66815         0.004252     -0.012845      0.041573
     -0.00774      6.58157      4.39973         0.007562     -0.041164      0.016628
     -0.00299     16.26589      3.06335         0.019694      0.061891     -0.012493
      1.92500      6.58721      5.79771        -0.005987     -0.001889     -0.006430
      1.93310     16.26609      1.67085        -0.018738      0.013384      0.001159
      0.00000     14.32804      4.41792        -0.005435     -0.017690      0.047602
      0.00000      8.52765      3.05075        -0.007211      0.001438     -0.046533
      1.93346     14.32804      5.78509        -0.008041     -0.026666     -0.042897
      1.93346      8.52765      1.68358        -0.007165      0.006133      0.027171
      0.00000     10.46111      9.88659        -0.001708     -0.015269      0.036179
      0.00000     12.39458      8.51942        -0.001910      0.016085     -0.035157
      1.93346     10.46111     11.25376        -0.001050     -0.015714     -0.029151
      1.93346     12.39458      7.15225        -0.000222      0.014570      0.030864
      0.01134     18.25688      9.86941         0.019350     -0.005202      0.026105
      0.01426      4.60318      8.53488         0.036366     -0.001516     -0.038357
      1.94562     18.24900     11.25917         0.021309      0.005362     -0.008844
      1.94829      4.60884      7.14315         0.022102     -0.026420      0.011580
     -0.00432      6.58878      9.87156         0.010914     -0.030793      0.023121
     -0.00368     16.26880      8.53616         0.009414      0.021619     -0.027919
      1.93087      6.58939     11.26482        -0.001305     -0.028589     -0.011117
      1.93098     16.26461      7.14251        -0.007877      0.006776     -0.004834
      0.00000     14.32804      9.88659        -0.006749     -0.026154      0.053584
      0.00000      8.52765      8.51942        -0.006166      0.029832     -0.048150
      1.93346     14.32804     11.25376        -0.008025     -0.029767     -0.044718
      1.93346      8.52765      7.15225        -0.012672      0.023621      0.034278
      0.00000     10.46111     15.35526         0.000044     -0.016689      0.046539
      0.00000     12.39458     13.98809        -0.000183      0.016582     -0.038520
      1.93346     10.46111      0.31642        -0.001301     -0.007423     -0.039010
      1.93346     12.39458     12.62092        -0.000454      0.013359      0.039910
      0.01325     18.24900     15.33384         0.023074      0.019392      0.044825
      0.01856      4.59901     14.00347         0.021876     -0.005458     -0.055006
      1.94583     18.24441      0.32285         0.033114      0.025010     -0.015519
      1.95111      4.60767     12.60775         0.019353     -0.009311      0.025429
     -0.00469      6.58486     15.33747         0.011597     -0.007922      0.031884
     -0.00359     16.26452     13.99946         0.001946      0.020695     -0.017764
      1.92810      6.58588      0.32705         0.001339      0.006951      0.010760
      1.92870     16.26924     12.60307        -0.009156     -0.008195      0.013658
      0.00000     14.32804     15.35526        -0.005002     -0.034088      0.057861
      0.00000      8.52765     13.98809        -0.005998      0.020429     -0.053946
      1.93346     14.32804      0.31642        -0.001274     -0.022143     -0.052557
      1.93346      8.52765     12.62092        -0.002656      0.022136      0.047883
      3.86693     10.46111      4.41792        -0.001061     -0.002079      0.028195
      3.86693     12.39458      3.05075        -0.001100      0.014038     -0.029890
      5.80039     10.46111      5.78509        -0.001590     -0.013601     -0.038231
      5.80039     12.39458      1.68358        -0.001855      0.015133      0.030923
      3.88525     18.24692      4.40246         0.011683      0.011358      0.042326
      3.88315      4.60919      3.06477         0.007679     -0.026021     -0.048438
      5.81727     18.24788      5.79917         0.045426      0.028245     -0.045020
      5.81445      4.60825      1.66674         0.026596     -0.025275      0.024412
      3.86150      6.58802      4.40795        -0.018025      0.012723     -0.018929
      3.86900     16.26652      3.06183        -0.014874     -0.007414     -0.000100
      5.79547      6.58860      5.79806         0.005832     -0.016371     -0.012345
      5.80052     16.26410      1.66714        -0.002878      0.036646      0.018685
      3.86693     14.32804      4.41792        -0.003150     -0.013397      0.032104
      3.86693      8.52765      3.05075        -0.009527      0.015785     -0.030484
      5.80039     14.32804      5.78509        -0.004662     -0.039685     -0.057889
      5.80039      8.52765      1.68358        -0.004192      0.033058      0.038620
      3.86693     10.46111      9.88659        -0.002193     -0.015653      0.031550
      3.86693     12.39458      8.51942        -0.001243      0.012350     -0.027859
      5.80039     10.46111     11.25376        -0.001206     -0.015701     -0.029084
      5.80039     12.39458      7.15225        -0.000664      0.015574      0.035709
      3.88131     18.24160      9.87117         0.013669      0.023118      0.027114
      3.88808      4.60255      8.53101         0.011253      0.002104     -0.055915
      5.81327     18.24322     11.26451         0.029159      0.032757     -0.031207
      5.82100      4.60399      7.13402         0.008317     -0.023983      0.029961
      3.86732      6.58563      9.87139        -0.006616     -0.003439      0.016203
      3.86661     16.26265      8.53129        -0.015972      0.010130     -0.002516
      5.79982      6.59052     11.26888        -0.013101     -0.043691     -0.022361
      5.79900     16.26446      7.13910         0.002684      0.033793      0.016405
      3.86693     14.32804      9.88659        -0.003823     -0.048809      0.050352
      3.86693      8.52765      8.51942        -0.001069      0.011781     -0.034682
      5.80039     14.32804     11.25376        -0.006959     -0.050534     -0.053369
      5.80039      8.52765      7.15225        -0.006252      0.034002      0.042954
      3.86693     10.46111     15.35526        -0.001065     -0.014556      0.040950
      3.86693     12.39458     13.98809        -0.000764      0.016657     -0.034301
      5.80039     10.46111      0.31642        -0.002983     -0.005365     -0.037805
      5.80039     12.39458     12.62092        -0.002092      0.012299      0.039413
      3.88292     18.24676     15.33850         0.014270      0.009366      0.055607
      3.88458      4.60779     13.99975         0.019688     -0.015564     -0.056864
      5.81732     18.24729      0.32715         0.017369      0.024322     -0.022469
      5.82097      4.60609     12.60864         0.014906     -0.015894      0.022576
      3.86331      6.58764     15.34134        -0.013961      0.001838      0.005136
      3.86181     16.26503     13.99867         0.005239      0.014486     -0.005648
      5.79712      6.59168      0.32516        -0.001864     -0.040717      0.019988
      5.79695     16.26308     12.60742        -0.006742      0.032483      0.011405
      3.86693     14.32804     15.35526        -0.012776     -0.032757      0.047736
      3.86693      8.52765     13.98809        -0.009059      0.026066     -0.045527
      5.80039     14.32804      0.31642        -0.004268     -0.039798     -0.072214
      5.80039      8.52765     12.62092        -0.004826      0.039663      0.063961
      7.33649     24.94380      8.62364        -0.040492      0.006178     -0.089749
      0.09692      3.27021      4.11485        -0.018008      0.100171      0.017668
      2.03146      3.29777      0.59206         0.046562      0.020876      0.035075
      0.09766      3.29800      9.61101        -0.005474      0.031718     -0.024212
      2.03320      3.30911      6.05741        -0.018776      0.011795      0.018583
      0.10515      3.29495     15.08182        -0.102564      0.024442      0.033688
      2.03570      3.30484     11.52754        -0.024391      0.012395      0.006422
      3.96667      3.31040      4.14948        -0.037194      0.006489     -0.046665
      5.90220      3.30310      0.58757        -0.012771      0.038011      0.062023
      3.96859      3.30318      9.61414        -0.085103      0.003820      0.027734
      5.91333      3.30615      6.04685        -0.049753      0.017888      0.076009
      3.96335      3.30346     15.07707        -0.093844      0.014748      0.053893
      5.90614      3.30743     11.52336        -0.050752      0.009571      0.024770
      0.09912     19.56798      3.33791        -0.019724     -0.073015     -0.007313
      2.03709     19.54773      6.87137         0.002686     -0.005080     -0.003274
      0.09767     19.56321      8.79529        -0.038478     -0.035777     -0.006902
      2.03716     19.54841     12.34251        -0.006939     -0.015978     -0.027846
      0.10368     19.55126     14.25280        -0.065933     -0.024553      0.001677
      2.03220     19.54749      1.40362        -0.019899     -0.017271      0.001255
      3.96513     19.54316      3.31525        -0.062249     -0.003655      0.005964
      5.91403     19.55320      6.87845        -0.063409     -0.026142     -0.044484
      3.96804     19.54167      8.78788        -0.036319     -0.021500      0.014437
      5.90006     19.55045     12.33992        -0.025567     -0.014954     -0.025443
      3.96939     19.54740     14.25695        -0.093348     -0.009352     -0.029960
      5.90750     19.54441      1.41360        -0.054859     -0.000874     -0.027014
      7.07803      3.19879      4.77497         0.026978      0.017304     -0.033624
      1.27314      3.21664     -0.05786        -0.017458      0.012874     -0.017657
      7.07296      3.22282     10.26327         0.006331      0.012101      0.002333
      1.27675      3.22235      5.40706        -0.017124      0.006151      0.009408
      7.07743      3.21723     15.73454         0.070436      0.022871     -0.071082
      1.27367      3.22426     10.88050         0.015512      0.006054      0.006655
      3.20001      3.23515      4.79194         0.033501      0.000001      0.012435
      5.13721      3.22237     -0.05335        -0.007141     -0.005084     -0.046720
      3.20292      3.23027     10.26193         0.083192      0.002282     -0.041659
      5.14011      3.21275      5.41483         0.040930      0.040015     -0.015529
      3.20052      3.23038     15.72849         0.089019      0.001572     -0.060650
      5.14156      3.22548     10.87822         0.028295      0.017227      0.014828
      7.07885     19.63901      2.67918         0.022995     -0.014050      0.028962
      1.27870     19.63710      7.51954        -0.005539     -0.012235     -0.001492
      7.08002     19.63409      8.13183         0.033603     -0.018723      0.047040
      1.27692     19.62697     12.99163        -0.001685     -0.005250      0.004927
      7.07676     19.63426     13.60221         0.042417     -0.028289      0.039173
      1.27802     19.62928      2.05888        -0.007761     -0.009623     -0.022481
      3.20111     19.61387      2.66663         0.060886      0.001360      0.023549
      5.15060     19.63217      7.52353        -0.002921     -0.009342      0.014986
      3.20391     19.61671      8.14134         0.047899      0.006999      0.003467
      5.13958     19.62906     12.98895         0.013490     -0.009034      0.005834
      3.20569     19.62207     13.60710         0.078809     -0.007269      0.043268
      5.14095     19.63139      2.05638         0.047165     -0.034056     -0.021601
      6.56483     27.03689     10.36987         0.038826     -0.026487      0.024800
      5.49863     26.16752     11.50234         0.106089      0.012884     -0.069953
      7.26525     26.22098     11.79629        -0.087790     -0.036043     -0.039294
      7.07447     23.45499     11.69108        -0.061028      0.045506     -0.016615
      5.33528     23.79000     11.42812         0.084442     -0.024097     -0.063792
      6.25398     22.85570     10.22253         0.048420      0.028070      0.031697
      6.31010     27.16378      7.20571         0.005345     -0.060105     -0.078228
      6.60057     26.44651      5.59577        -0.041104      0.004058     -0.035943
      4.96792     26.38821      6.32383        -0.000117      0.024952      0.012547
      4.80808     23.97350      6.24800        -0.021904     -0.026470      0.004376
      6.42079     23.74568      5.50983        -0.034727      0.003775     -0.045987
      6.03217     22.97273      7.07145         0.014439      0.065602     -0.078214
      0.47198     26.15829      8.59275         0.008500      0.015344      0.003409
      0.31823     23.63755      8.50318        -0.001044     -0.023549      0.004445
      6.63368     24.93385     10.20395         0.000113     -0.016792      0.080424
      6.36922     25.05432      7.19226        -0.010571     -0.023773      0.010745
      6.48997     26.13999     11.00335        -0.060867     -0.017206      0.063901
      6.31705     23.70681     10.91824        -0.059883      0.011298      0.019492
      6.04890     26.31828      6.54820         0.045208     -0.025512      0.103591
      5.88744     23.88592      6.47045         0.069856      0.027784      0.133843
 -----------------------------------------------------------------------------------
    total drift:                                0.001657      0.208427      0.059647


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6743287416 eV

  energy  without entropy=     -902.7635368676  energy(sigma->0) =     -902.70406478
 
 d Force = 0.3394176E-02[-0.936E-05, 0.680E-02]  d Energy = 0.3436386E-02-0.422E-04
 d Force =-0.2967545E+02[-0.297E+02,-0.297E+02]  d Ewald  =-0.2967542E+02-0.288E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3822357E-02  (-0.5008011E-01)
 number of electron     595.9999804 magnetization 
 augmentation part       -4.7246496 magnetization 

  free energy =  -0.902678151625E+03  energy without entropy=  -0.902769421682E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1659601E-02  (-0.1822044E-02)
 number of electron     595.9999804 magnetization 
 augmentation part       -4.7263502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  0.7872

  free energy =  -0.902679811226E+03  energy without entropy=  -0.902766700042E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1327642E-04  (-0.8865830E-04)
 number of electron     595.9999804 magnetization 
 augmentation part       -4.7258949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6505
  0.7894  0.5115

  free energy =  -0.902679797950E+03  energy without entropy=  -0.902772632826E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1220422E-03  (-0.3431260E-04)
 number of electron     595.9999804 magnetization 
 augmentation part       -4.7275489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0432
  1.6883  1.0931  0.3483

  free energy =  -0.902679675907E+03  energy without entropy=  -0.902768151952E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1808180E-04  (-0.1678118E-04)
 number of electron     595.9999804 magnetization 
 augmentation part       -4.7265398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0980
  2.0934  1.0177  0.9267  0.3540

  free energy =  -0.902679657826E+03  energy without entropy=  -0.902769179899E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.7162962E-05  (-0.8132697E-05)
 number of electron     595.9999804 magnetization 
 augmentation part       -4.7265398 magnetization 

  free energy =  -0.902679664989E+03  energy without entropy=  -0.902769142434E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6458       2 -87.6453       3 -87.6420       4 -87.6423       5 -88.0183
       6 -88.0144       7 -88.0169       8 -88.0150       9 -87.6317      10 -87.6285
      11 -87.6242      12 -87.6274      13 -87.6537      14 -87.6557      15 -87.6496
      16 -87.6516      17 -87.6432      18 -87.6438      19 -87.6413      20 -87.6416
      21 -88.0186      22 -88.0223      23 -88.0177      24 -88.0247      25 -87.6276
      26 -87.6277      27 -87.6285      28 -87.6244      29 -87.6521      30 -87.6508
      31 -87.6484      32 -87.6497      33 -87.6443      34 -87.6433      35 -87.6419
      36 -87.6418      37 -88.0263      38 -88.0291      39 -88.0241      40 -88.0219
      41 -87.6277      42 -87.6260      43 -87.6269      44 -87.6257      45 -87.6522
      46 -87.6528      47 -87.6491      48 -87.6503      49 -87.6414      50 -87.6419
      51 -87.6422      52 -87.6430      53 -88.0233      54 -88.0164      55 -88.0293
      56 -88.0146      57 -87.6229      58 -87.6267      59 -87.6243      60 -87.6240
      61 -87.6507      62 -87.6499      63 -87.6515      64 -87.6509      65 -87.6421
      66 -87.6411      67 -87.6416      68 -87.6425      69 -88.0116      70 -88.0272
      71 -88.0171      72 -88.0267      73 -87.6302      74 -87.6209      75 -87.6270
      76 -87.6295      77 -87.6476      78 -87.6514      79 -87.6480      80 -87.6498
      81 -87.6418      82 -87.6410      83 -87.6417      84 -87.6414      85 -88.0201
      86 -88.0183      87 -88.0258      88 -88.0268      89 -87.6245      90 -87.6267
      91 -87.6253      92 -87.6244      93 -87.6504      94 -87.6496      95 -87.6493
      96 -87.6495      97 -86.2272      98 -74.7996      99 -74.8084     100 -74.8111
     101 -74.8323     102 -74.8219     103 -74.8210     104 -74.8046     105 -74.8217
     106 -74.8152     107 -74.8218     108 -74.8040     109 -74.8253     110 -74.8056
     111 -74.8126     112 -74.7953     113 -74.8094     114 -74.8217     115 -74.8264
     116 -74.8116     117 -74.8432     118 -74.8042     119 -74.8144     120 -74.8100
     121 -74.8148     122 -38.1761     123 -38.1809     124 -38.1765     125 -38.2325
     126 -38.1881     127 -38.2048     128 -38.1811     129 -38.2053     130 -38.1837
     131 -38.1932     132 -38.1810     133 -38.1983     134 -38.1817     135 -38.2077
     136 -38.1639     137 -38.1885     138 -38.1949     139 -38.2204     140 -38.1854
     141 -38.2163     142 -38.1753     143 -38.1935     144 -38.1833     145 -38.1899
     146 -34.9953     147 -34.7625     148 -34.6556     149 -34.6527     150 -34.7628
     151 -34.9854     152 -34.9979     153 -34.6892     154 -34.7498     155 -34.7484
     156 -34.6836     157 -34.9937     158 -33.4335     159 -33.4318     160 -65.9938
     161 -65.9960     162 -52.1296     163 -52.1259     164 -52.1214     165 -52.1182
 
 
 
 E-fermi :   2.2574     XC(G=0):  -6.8099     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4953      2.00000
      2     -19.4949      2.00000
      3     -19.4679      2.00000
      4     -19.4664      2.00000
      5     -19.4644      2.00000
      6     -19.4613      2.00000
      7     -19.0199      2.00000
      8     -19.0150      2.00000
      9     -19.0137      2.00000
     10     -19.0106      2.00000
     11     -19.0045      2.00000
     12     -19.0042      2.00000
     13     -19.0028      2.00000
     14     -19.0004      2.00000
     15     -18.9992      2.00000
     16     -18.9954      2.00000
     17     -18.9878      2.00000
     18     -18.9846      2.00000
     19     -18.5899      2.00000
     20     -18.5881      2.00000
     21     -18.5876      2.00000
     22     -18.5868      2.00000
     23     -18.5485      2.00000
     24     -18.5469      2.00000
     25     -15.4009      2.00000
     26     -15.1649      2.00000
     27     -10.5289      2.00000
     28     -10.4712      2.00000
     29     -10.2378      2.00000
     30      -9.9020      2.00000
     31      -9.7683      2.00000
     32      -9.7676      2.00000
     33      -9.4530      2.00000
     34      -9.4507      2.00000
     35      -9.4336      2.00000
     36      -9.0298      2.00000
     37      -9.0261      2.00000
     38      -8.9181      2.00000
     39      -8.7545      2.00000
     40      -8.6092      2.00000
     41      -8.6054      2.00000
     42      -8.3979      2.00000
     43      -8.3978      2.00000
     44      -8.3478      2.00000
     45      -8.2766      2.00000
     46      -8.2757      2.00000
     47      -8.2607      2.00000
     48      -8.2588      2.00000
     49      -8.1205      2.00000
     50      -8.1187      2.00000
     51      -8.1176      2.00000
     52      -8.1130      2.00000
     53      -8.1091      2.00000
     54      -8.1082      2.00000
     55      -8.1051      2.00000
     56      -8.0385      2.00000
     57      -8.0315      2.00000
     58      -8.0203      2.00000
     59      -8.0179      2.00000
     60      -8.0174      2.00000
     61      -8.0151      2.00000
     62      -8.0124      2.00000
     63      -8.0035      2.00000
     64      -7.8097      2.00000
     65      -7.8068      2.00000
     66      -7.8046      2.00000
     67      -7.7996      2.00000
     68      -7.7825      2.00000
     69      -7.7713      2.00000
     70      -7.6768      2.00000
     71      -7.4312      2.00000
     72      -7.4245      2.00000
     73      -7.3946      2.00000
     74      -7.3941      2.00000
     75      -7.3939      2.00000
     76      -7.3906      2.00000
     77      -7.1909      2.00000
     78      -7.1817      2.00000
     79      -7.1799      2.00000
     80      -7.1710      2.00000
     81      -6.9852      2.00000
     82      -6.9827      2.00000
     83      -6.9700      2.00000
     84      -6.8760      2.00000
     85      -6.8752      2.00000
     86      -6.7745      2.00000
     87      -6.7724      2.00000
     88      -6.7722      2.00000
     89      -6.7713      2.00000
     90      -6.4451      2.00000
     91      -6.1809      2.00000
     92      -6.1754      2.00000
     93      -6.1493      2.00000
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    292       0.6028      2.00000
    293       0.6041      2.00000
    294       0.6048      2.00000
    295       0.6465      2.00000
    296       0.6523      2.00000
    297       1.7224      2.00102
    298       2.0932      1.99052
    299       2.5037     -0.07090
    300       2.5054     -0.07085
    301       2.7676     -0.00184
    302       2.7688     -0.00179
    303       3.0214     -0.00000
    304       3.0226     -0.00000
    305       3.3121     -0.00000
    306       3.3180     -0.00000
    307       3.3239     -0.00000
    308       3.3260     -0.00000
    309       3.3265     -0.00000
    310       3.3273     -0.00000
    311       3.4217     -0.00000
    312       3.4227     -0.00000
    313       3.4229     -0.00000
    314       3.4237     -0.00000
    315       3.6473     -0.00000
    316       3.6511     -0.00000
    317       3.6664     -0.00000
    318       3.6679     -0.00000
    319       3.6700     -0.00000
    320       3.6719     -0.00000
    321       3.6933     -0.00000
    322       3.6972     -0.00000
    323       3.7023     -0.00000
    324       3.7038     -0.00000
    325       3.7798     -0.00000
    326       3.7835     -0.00000
    327       3.7864     -0.00000
    328       3.7883     -0.00000
    329       4.0676     -0.00000
    330       4.0694     -0.00000
    331       4.0706     -0.00000
    332       4.0711     -0.00000
    333       4.1151     -0.00000
    334       4.1178     -0.00000
    335       4.2103     -0.00000
    336       4.2112     -0.00000
    337       4.2247     -0.00000
    338       4.2262     -0.00000
    339       4.3992     -0.00000
    340       4.4022     -0.00000
    341       4.4035     -0.00000
    342       4.4048     -0.00000
    343       4.4954     -0.00000
    344       4.4993     -0.00000
    345       4.5000     -0.00000
    346       4.5009     -0.00000
    347       4.5017     -0.00000
    348       4.5022     -0.00000
    349       4.5493     -0.00000
    350       4.5507     -0.00000
    351       4.5516     -0.00000
    352       4.5533     -0.00000
    353       4.5824     -0.00000
    354       4.5927     -0.00000
    355       4.8233     -0.00000
    356       4.8241     -0.00000
    357       4.8295     -0.00000
    358       4.8301     -0.00000
    359       4.9603     -0.00000
    360       4.9629     -0.00000
    361       4.9996     -0.00000
    362       4.9999     -0.00000
    363       5.0004     -0.00000
    364       5.0005     -0.00000
    365       5.0062     -0.00000
    366       5.0080     -0.00000
    367       5.1252     -0.00000
    368       5.1284     -0.00000
    369       5.1332     -0.00000
    370       5.1342     -0.00000
    371       5.1489     -0.00000
    372       5.1574     -0.00000
    373       5.3130     -0.00000
    374       5.3215     -0.00000
    375       5.3636     -0.00000
    376       5.3645     -0.00000
    377       5.3647     -0.00000
    378       5.3668     -0.00000
    379       5.4189     -0.00000
    380       5.4200     -0.00000
    381       5.4230     -0.00000
    382       5.4235     -0.00000
    383       5.6540     -0.00000
    384       5.6757     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.415  36.863  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.001   0.002   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23514.44257-33592.04446 23932.54298    57.94964   -42.06380    99.10328
  Hartree 30386.74829-24435.54257 29698.26184    35.64826   -42.53012    70.18767
  E(xc)   -2173.49658 -2176.80362 -2170.51045     0.08004     0.04964     0.07710
  Local  -61324.73093 50521.74195-60969.69620   -90.67827    86.68733  -167.08884
  n-local  2963.75477  2971.45374  2981.81493     0.73903    -0.15420     0.79732
  augment  -398.24039  -385.43410  -397.51043    -0.12860    -0.09104    -0.08764
  Kinetic  6762.62023  6811.26301  6611.22855    -3.57792    -1.61912    -2.98639
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -6.5510346    -23.0150463    -51.5177775      0.0321896      0.2786787      0.0025002
  in kB       -2.9058187    -10.2087007    -22.8515539      0.0142782      0.1236125      0.0011090
  external PRESSURE =     -11.9886911 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.201E-01 0.275E+02 0.171E+01   0.195E-01 -.275E+02 -.173E+01   -.172E-02 -.556E-01 0.559E-01   -.873E-05 -.992E-03 -.398E-04
   -.190E-01 -.162E+02 0.169E+01   0.228E-01 0.162E+02 -.166E+01   -.414E-02 0.552E-01 -.614E-01   0.235E-04 0.109E-02 -.408E-04
   0.201E-01 0.274E+02 0.163E+01   -.161E-01 -.274E+02 -.159E+01   -.429E-02 -.557E-01 -.772E-01   -.153E-04 -.996E-03 -.313E-04
   0.678E-02 -.166E+02 0.802E+00   -.435E-02 0.166E+02 -.842E+00   -.338E-02 0.569E-01 0.709E-01   -.161E-04 0.112E-02 -.793E-04
   0.150E+01 -.148E+03 -.352E+02   -.150E+01 0.147E+03 0.366E+02   0.326E-01 0.136E+01 -.139E+01   -.191E-03 -.663E-03 0.793E-03
   0.225E+01 0.163E+03 0.574E+02   -.225E+01 -.161E+03 -.588E+02   0.249E-01 -.128E+01 0.145E+01   -.351E-03 0.109E-03 -.590E-04
   0.215E+01 -.142E+03 0.650E+02   -.217E+01 0.140E+03 -.663E+02   0.305E-01 0.138E+01 0.130E+01   -.388E-03 -.588E-03 -.154E-02
   0.224E+01 0.166E+03 -.477E+02   -.230E+01 -.165E+03 0.491E+02   0.667E-01 -.136E+01 -.132E+01   0.175E-03 0.211E-03 0.173E-02
   0.320E-01 0.109E+03 0.679E+01   -.203E-01 -.109E+03 -.724E+01   -.585E-02 0.229E+00 0.457E+00   0.141E-03 -.254E-02 -.270E-03
   -.588E-01 -.101E+03 0.362E+01   0.698E-01 0.101E+03 -.314E+01   0.249E-02 -.229E+00 -.489E+00   0.345E-03 0.285E-02 0.490E-03
   0.532E+00 0.107E+03 0.191E+01   -.499E+00 -.107E+03 -.138E+01   -.362E-01 0.301E+00 -.527E+00   -.299E-03 -.207E-02 0.363E-04
   0.260E+00 -.103E+03 0.485E+01   -.261E+00 0.103E+03 -.538E+01   -.117E-01 -.254E+00 0.527E+00   -.348E-03 0.230E-02 0.392E-04
   -.975E-01 -.589E+02 0.346E+01   0.904E-01 0.588E+02 -.341E+01   0.186E-02 0.730E-01 -.378E-02   0.161E-03 0.281E-02 0.340E-05
   -.113E+00 0.715E+02 0.190E+01   0.102E+00 -.714E+02 -.198E+01   0.405E-02 -.960E-01 0.330E-01   0.838E-04 -.270E-02 0.172E-03
   -.897E-02 -.573E+02 0.357E+01   -.387E-02 0.573E+02 -.359E+01   0.446E-02 0.449E-01 -.306E-01   -.784E-04 0.288E-02 0.212E-03
   -.102E-01 0.720E+02 0.871E+00   -.911E-04 -.719E+02 -.823E+00   0.315E-02 -.900E-01 -.181E-01   -.500E-04 -.260E-02 -.222E-03
   -.180E-01 0.273E+02 -.723E+00   0.198E-01 -.273E+02 0.697E+00   -.353E-02 -.540E-01 0.618E-01   0.366E-04 -.870E-03 0.142E-03
   -.241E-01 -.143E+02 0.257E+00   0.243E-01 0.143E+02 -.231E+00   -.219E-02 0.615E-01 -.608E-01   0.351E-05 0.129E-02 0.141E-03
   -.968E-02 0.274E+02 -.137E+01   0.112E-01 -.273E+02 0.141E+01   -.257E-02 -.533E-01 -.684E-01   0.291E-04 -.901E-03 0.848E-04
   0.166E-01 -.146E+02 0.122E+01   -.129E-01 0.145E+02 -.126E+01   -.377E-02 0.581E-01 0.725E-01   -.140E-04 0.129E-02 0.191E-03
   0.658E+00 -.132E+03 -.575E+02   -.648E+00 0.131E+03 0.588E+02   0.115E-01 0.139E+01 -.134E+01   -.382E-03 -.109E-02 0.103E-02
   0.198E+01 0.149E+03 0.521E+02   -.197E+01 -.148E+03 -.534E+02   0.188E-01 -.138E+01 0.133E+01   -.130E-03 0.994E-03 -.191E-02
   0.221E+01 -.140E+03 0.396E+02   -.221E+01 0.139E+03 -.409E+02   0.128E-01 0.138E+01 0.134E+01   -.359E-04 -.146E-02 -.167E-02
   0.251E+01 0.152E+03 -.467E+02   -.253E+01 -.151E+03 0.480E+02   0.438E-01 -.146E+01 -.135E+01   -.319E-04 -.785E-03 0.133E-03
   0.222E-02 0.105E+03 0.344E+00   0.124E-01 -.105E+03 -.837E+00   -.687E-02 0.247E+00 0.505E+00   0.254E-03 -.200E-02 -.253E-03
   -.279E+00 -.896E+02 -.145E+01   0.297E+00 0.899E+02 0.196E+01   -.915E-02 -.278E+00 -.527E+00   0.468E-04 0.236E-02 0.445E-03
   0.101E+00 0.106E+03 -.560E+01   -.974E-01 -.106E+03 0.613E+01   -.368E-02 0.275E+00 -.524E+00   -.190E-04 -.185E-02 0.124E-03
   0.251E+00 -.913E+02 0.629E+01   -.219E+00 0.916E+02 -.683E+01   -.375E-01 -.275E+00 0.524E+00   -.299E-03 0.198E-02 0.410E-04
   -.119E+00 -.556E+02 -.157E+01   0.114E+00 0.555E+02 0.163E+01   -.135E-02 0.590E-01 -.299E-03   0.144E-03 0.292E-02 -.366E-04
   -.729E-01 0.688E+02 0.416E+00   0.688E-01 -.687E+02 -.460E+00   -.185E-02 -.471E-01 -.312E-02   0.945E-04 -.256E-02 0.232E-03
   -.546E-01 -.566E+02 -.278E+01   0.388E-01 0.566E+02 0.275E+01   0.774E-02 0.255E-01 -.217E-01   -.321E-04 0.293E-02 0.226E-03
   -.662E-01 0.692E+02 0.125E+01   0.445E-01 -.691E+02 -.122E+01   0.869E-02 -.512E-01 0.102E-01   -.351E-04 -.266E-02 -.120E-03
   -.199E-01 0.276E+02 -.104E+01   0.230E-01 -.276E+02 0.102E+01   -.316E-02 -.655E-01 0.699E-01   0.281E-04 -.922E-03 -.127E-03
   -.251E-01 -.160E+02 -.190E+01   0.266E-01 0.159E+02 0.193E+01   -.173E-02 0.574E-01 -.663E-01   0.416E-04 0.119E-02 -.898E-04
   0.821E-02 0.277E+02 -.153E+00   -.634E-02 -.276E+02 0.192E+00   -.317E-02 -.475E-01 -.769E-01   -.109E-04 -.999E-03 -.216E-03
   -.324E-02 -.154E+02 -.211E+01   0.594E-02 0.153E+02 0.208E+01   -.312E-02 0.598E-01 0.749E-01   -.234E-05 0.129E-02 0.348E-04
   0.272E+01 -.160E+03 -.606E+02   -.272E+01 0.158E+03 0.619E+02   0.159E-01 0.148E+01 -.133E+01   -.277E-03 0.553E-04 0.898E-03
   0.263E+01 0.163E+03 0.434E+02   -.264E+01 -.162E+03 -.448E+02   0.291E-01 -.145E+01 0.136E+01   -.287E-03 -.165E-03 -.718E-03
   0.295E+01 -.162E+03 0.502E+02   -.294E+01 0.161E+03 -.515E+02   0.121E-01 0.143E+01 0.135E+01   -.684E-04 0.841E-04 -.629E-03
   0.263E+01 0.158E+03 -.603E+02   -.260E+01 -.157E+03 0.616E+02   -.159E-01 -.141E+01 -.134E+01   -.440E-04 0.116E-02 0.130E-02
   0.174E+00 0.112E+03 -.193E+00   -.152E+00 -.112E+03 -.297E+00   -.146E-01 0.277E+00 0.513E+00   0.203E-03 -.160E-02 -.250E-03
   -.870E-02 -.994E+02 -.883E+01   0.177E-01 0.997E+02 0.934E+01   -.910E-02 -.286E+00 -.519E+00   0.137E-03 0.185E-02 -.151E-03
   0.263E+00 0.112E+03 -.258E+01   -.243E+00 -.112E+03 0.309E+01   -.194E-01 0.318E+00 -.491E+00   -.147E-03 -.150E-02 0.236E-03
   0.990E-01 -.963E+02 -.513E+01   -.900E-01 0.965E+02 0.459E+01   -.144E-01 -.276E+00 0.550E+00   -.182E-03 0.186E-02 -.562E-03
   -.989E-01 -.611E+02 -.235E+01   0.854E-01 0.610E+02 0.238E+01   0.843E-02 0.491E-01 0.236E-01   0.116E-03 0.259E-02 -.523E-03
   -.937E-01 0.711E+02 -.204E+01   0.789E-01 -.710E+02 0.199E+01   0.896E-02 -.548E-01 -.344E-02   0.171E-03 -.236E-02 0.255E-03
   0.854E-02 -.617E+02 -.187E+00   -.739E-02 0.616E+02 0.166E+00   -.283E-02 0.469E-01 -.320E-01   -.652E-04 0.258E-02 -.556E-04
   -.343E-01 0.704E+02 -.248E+01   0.303E-01 -.703E+02 0.252E+01   0.143E-02 -.688E-01 0.126E-01   0.782E-04 -.244E-02 -.814E-04
   0.190E-01 0.275E+02 0.169E+01   -.172E-01 -.274E+02 -.173E+01   -.289E-02 -.429E-01 0.695E-01   0.513E-05 -.102E-02 -.253E-04
   0.231E-01 -.162E+02 0.171E+01   -.227E-01 0.162E+02 -.167E+01   -.146E-02 0.592E-01 -.717E-01   -.150E-04 0.116E-02 -.516E-04
   -.189E-01 0.274E+02 0.162E+01   0.185E-01 -.273E+02 -.159E+01   -.115E-02 -.515E-01 -.738E-01   0.199E-04 -.934E-03 0.264E-04
   -.452E-02 -.166E+02 0.806E+00   0.396E-02 0.165E+02 -.843E+00   -.123E-02 0.638E-01 0.671E-01   0.110E-04 0.989E-03 -.102E-03
   0.356E+01 -.150E+03 -.373E+02   -.360E+01 0.148E+03 0.386E+02   0.597E-01 0.144E+01 -.128E+01   -.169E-03 -.172E-03 0.132E-02
   0.303E+01 0.163E+03 0.595E+02   -.305E+01 -.162E+03 -.608E+02   0.234E-01 -.139E+01 0.126E+01   -.273E-04 -.556E-03 -.109E-02
   0.433E+01 -.139E+03 0.656E+02   -.424E+01 0.138E+03 -.671E+02   -.565E-01 0.146E+01 0.140E+01   0.254E-03 -.336E-03 -.121E-02
   0.350E+01 0.166E+03 -.473E+02   -.341E+01 -.164E+03 0.487E+02   -.679E-01 -.139E+01 -.137E+01   0.328E-04 0.483E-03 0.181E-02
   0.466E+00 0.108E+03 0.640E+01   -.434E+00 -.109E+03 -.693E+01   -.472E-01 0.312E+00 0.508E+00   -.219E-03 -.169E-02 -.470E-03
   0.426E+00 -.101E+03 0.373E+01   -.396E+00 0.101E+03 -.319E+01   -.435E-01 -.302E+00 -.536E+00   -.241E-03 0.195E-02 0.591E-03
   0.121E+00 0.106E+03 0.176E+01   -.969E-01 -.107E+03 -.126E+01   -.244E-01 0.288E+00 -.504E+00   0.405E-03 -.226E-02 0.275E-03
   0.131E+00 -.103E+03 0.506E+01   -.107E+00 0.103E+03 -.558E+01   -.283E-01 -.231E+00 0.535E+00   0.281E-03 0.257E-02 -.146E-03
   0.958E-01 -.589E+02 0.342E+01   -.979E-01 0.588E+02 -.340E+01   -.720E-03 0.650E-01 0.113E-01   -.105E-03 0.282E-02 -.148E-03
   0.379E-02 0.714E+02 0.210E+01   -.206E-01 -.713E+02 -.212E+01   0.724E-02 -.565E-01 -.116E-01   -.924E-04 -.271E-02 0.245E-03
   -.306E-01 -.572E+02 0.358E+01   0.215E-01 0.571E+02 -.361E+01   0.475E-02 0.402E-01 -.257E-01   0.593E-04 0.270E-02 0.240E-03
   -.404E-01 0.719E+02 0.760E+00   0.399E-01 -.718E+02 -.730E+00   -.341E-02 -.564E-01 0.960E-02   0.583E-04 -.252E-02 -.143E-03
   0.194E-01 0.273E+02 -.738E+00   -.193E-01 -.273E+02 0.703E+00   -.213E-02 -.626E-01 0.658E-01   -.277E-04 -.909E-03 0.159E-03
   0.245E-01 -.143E+02 0.266E+00   -.238E-01 0.143E+02 -.224E+00   -.201E-02 0.502E-01 -.695E-01   -.563E-05 0.127E-02 0.175E-03
   0.137E-01 0.274E+02 -.137E+01   -.111E-01 -.273E+02 0.141E+01   -.372E-02 -.573E-01 -.657E-01   -.318E-04 -.796E-03 0.641E-04
   -.122E-01 -.145E+02 0.123E+01   0.135E-01 0.145E+02 -.126E+01   -.184E-02 0.614E-01 0.674E-01   0.164E-04 0.120E-02 0.135E-03
   0.500E+01 -.134E+03 -.578E+02   -.501E+01 0.133E+03 0.591E+02   0.207E-01 0.140E+01 -.129E+01   0.559E-04 -.104E-03 0.916E-03
   0.320E+01 0.151E+03 0.525E+02   -.322E+01 -.149E+03 -.538E+02   0.312E-01 -.140E+01 0.129E+01   -.248E-03 0.812E-03 -.181E-02
   0.387E+01 -.136E+03 0.383E+02   -.385E+01 0.135E+03 -.396E+02   0.776E-02 0.139E+01 0.134E+01   -.390E-04 -.588E-03 -.136E-02
   0.350E+01 0.151E+03 -.467E+02   -.347E+01 -.150E+03 0.480E+02   -.203E-01 -.145E+01 -.133E+01   0.294E-03 -.125E-02 -.314E-03
   0.414E+00 0.105E+03 0.288E+00   -.390E+00 -.105E+03 -.809E+00   -.315E-01 0.271E+00 0.527E+00   -.141E-03 -.175E-02 -.308E-03
   0.617E+00 -.896E+02 -.115E+01   -.604E+00 0.900E+02 0.171E+01   -.260E-01 -.295E+00 -.558E+00   -.828E-04 0.210E-02 0.714E-03
   0.410E+00 0.106E+03 -.581E+01   -.373E+00 -.106E+03 0.632E+01   -.476E-01 0.239E+00 -.522E+00   -.553E-04 -.210E-02 0.169E-03
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 -----------------------------------------------------------------------------------------------
   0.457E+03 0.222E+00 -.170E+01   0.334E-12 -.135E-12 -.114E-12   -.457E+03 -.189E-01 0.173E+01   -.588E-01 0.317E-02 0.118E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.002411     -0.006786      0.039180
      0.00000     12.39458      3.05075        -0.000334      0.014644     -0.037953
      1.93346     10.46111      5.78509        -0.000413     -0.012939     -0.033717
      1.93346     12.39458      1.68358        -0.001030      0.015645      0.030906
      0.01576     18.25287      4.40534         0.029063     -0.010748      0.003894
      0.01411      4.59276      3.05666         0.023023      0.025119     -0.006956
      1.95098     18.24204      5.79517         0.004486      0.026079     -0.026091
      1.94958      4.60351      1.66884         0.006834      0.002382      0.032671
     -0.00739      6.58193      4.40001         0.005936     -0.039102      0.009401
     -0.00243     16.26598      3.06291         0.013773      0.053595     -0.003146
      1.92498      6.58816      5.79726        -0.003024     -0.009012     -0.000416
      1.93299     16.26551      1.67129        -0.013051      0.019404     -0.008332
      0.00000     14.32804      4.41792        -0.005160     -0.016693      0.045897
      0.00000      8.52765      3.05075        -0.007073      0.002836     -0.046424
      1.93346     14.32804      5.78509        -0.008518     -0.030168     -0.044202
      1.93346      8.52765      1.68358        -0.007268      0.012510      0.029890
      0.00000     10.46111      9.88659        -0.001726     -0.015021      0.035537
      0.00000     12.39458      8.51942        -0.002035      0.015919     -0.034244
      1.93346     10.46111     11.25376        -0.001095     -0.015637     -0.028448
      1.93346     12.39458      7.15225        -0.000199      0.014416      0.030514
      0.01159     18.25578      9.87019         0.021621     -0.007681      0.013528
      0.01518      4.60416      8.53407         0.031095      0.003097     -0.028452
      1.94594     18.24814     11.25878         0.017128     -0.001220      0.001849
      1.94886      4.60911      7.14339         0.020246     -0.008490      0.004976
     -0.00392      6.58928      9.87217         0.007962     -0.034066      0.011340
     -0.00331     16.26839      8.53558         0.008274      0.020844     -0.016627
      1.93107      6.58989     11.26420        -0.000067     -0.029551      0.001330
      1.93088     16.26402      7.14253        -0.006063      0.016210     -0.012641
      0.00000     14.32804      9.88659        -0.006414     -0.026745      0.052923
      0.00000      8.52765      8.51942        -0.005994      0.031586     -0.047108
      1.93346     14.32804     11.25376        -0.008187     -0.034240     -0.046036
      1.93346      8.52765      7.15225        -0.013110      0.026894      0.035932
      0.00000     10.46111     15.35526        -0.000013     -0.016163      0.045734
      0.00000     12.39458     13.98809        -0.000237      0.016270     -0.037692
      1.93346     10.46111      0.31642        -0.001374     -0.007282     -0.038391
      1.93346     12.39458     12.62092        -0.000492      0.013227      0.039385
      0.01384     18.24854     15.33467         0.019824      0.009398      0.032599
      0.01919      4.59987     14.00240         0.021988      0.005796     -0.030759
      1.94653     18.24416      0.32258         0.027672      0.016053     -0.006448
      1.95168      4.60836     12.60826         0.017429     -0.010842      0.009346
     -0.00430      6.58575     15.33823         0.007298     -0.012684      0.022276
     -0.00342     16.26383     13.99897        -0.000062      0.024902     -0.007775
      1.92813      6.58684      0.32717         0.000068     -0.004624      0.016547
      1.92853     16.26828     12.60349        -0.005655      0.000239      0.006480
      0.00000     14.32804     15.35526        -0.005004     -0.036322      0.058364
      0.00000      8.52765     13.98809        -0.005771      0.022634     -0.054155
      1.93346     14.32804      0.31642        -0.001813     -0.024266     -0.052695
      1.93346      8.52765     12.62092        -0.002541      0.023568      0.047688
      3.86693     10.46111      4.41792        -0.001109     -0.001961      0.027689
      3.86693     12.39458      3.05075        -0.001137      0.013866     -0.029147
      5.80039     10.46111      5.78509        -0.001590     -0.013074     -0.036929
      5.80039     12.39458      1.68358        -0.001850      0.014946      0.030246
      3.88550     18.24661      4.40389         0.010980      0.008749      0.018754
      3.88320      4.60945      3.06347         0.008648     -0.007843     -0.038668
      5.81832     18.24734      5.79814         0.034358      0.016230     -0.030133
      5.81500      4.60892      1.66746         0.021320     -0.011950      0.022531
      3.86112      6.58907      4.40758        -0.015434     -0.000106     -0.019407
      3.86885     16.26577      3.06199        -0.014442      0.004816      0.004125
      5.79570      6.58953      5.79720        -0.000239     -0.024369     -0.003847
      5.80058     16.26392      1.66794        -0.004117      0.037284      0.008478
      3.86693     14.32804      4.41792        -0.002989     -0.018032      0.034716
      3.86693      8.52765      3.05075        -0.009774      0.022467     -0.034285
      5.80039     14.32804      5.78509        -0.004360     -0.038974     -0.055861
      5.80039      8.52765      1.68358        -0.003997      0.035283      0.039035
      3.86693     10.46111      9.88659        -0.002169     -0.015180      0.030999
      3.86693     12.39458      8.51942        -0.001300      0.012154     -0.027153
      5.80039     10.46111     11.25376        -0.001245     -0.015602     -0.028404
      5.80039     12.39458      7.15225        -0.000651      0.015400      0.034755
      3.88137     18.24102      9.87211         0.014535      0.012634      0.018897
      3.88845      4.60344      8.52966         0.007236     -0.003919     -0.027662
      5.81377     18.24253     11.26370         0.022303      0.023279     -0.019673
      5.82141      4.60494      7.13471         0.008640     -0.002819      0.028505
      3.86740      6.58648      9.87173        -0.007511     -0.014350      0.005410
      3.86623     16.26204      8.53108        -0.013161      0.018158      0.002700
      5.79975      6.59065     11.26814        -0.010646     -0.042009     -0.009801
      5.79909     16.26413      7.13988         0.000908      0.036427      0.004026
      3.86693     14.32804      9.88659        -0.004152     -0.051609      0.051400
      3.86693      8.52765      8.51942        -0.000827      0.015767     -0.035955
      5.80039     14.32804     11.25376        -0.007023     -0.050565     -0.052289
      5.80039      8.52765      7.15225        -0.005652      0.036008      0.042844
      3.86693     10.46111     15.35526        -0.001036     -0.014047      0.040392
      3.86693     12.39458     13.98809        -0.000804      0.016226     -0.033588
      5.80039     10.46111      0.31642        -0.003037     -0.005283     -0.036964
      5.80039     12.39458     12.62092        -0.002159      0.012154      0.038841
      3.88311     18.24623     15.33962         0.013973      0.009507      0.031786
      3.88497      4.60838     13.99851         0.016170     -0.012955     -0.027669
      5.81777     18.24676      0.32650         0.014462      0.010157     -0.017187
      5.82147      4.60682     12.60942         0.012838     -0.010501      0.012225
      3.86296      6.58865     15.34169        -0.008901     -0.011235     -0.000697
      3.86181     16.26436     13.99841         0.003816      0.021950      0.001325
      5.79716      6.59208      0.32507        -0.002757     -0.042073      0.021032
      5.79682     16.26272     12.60807        -0.007102      0.032602      0.003195
      3.86693     14.32804     15.35526        -0.012483     -0.035236      0.049333
      3.86693      8.52765     13.98809        -0.009284      0.030501     -0.047212
      5.80039     14.32804      0.31642        -0.003744     -0.038681     -0.069803
      5.80039      8.52765     12.62092        -0.004676      0.038433      0.062457
      7.33309     24.94379      8.62300         0.054483      0.004579     -0.031951
      0.09606      3.27267      4.11543         0.004500      0.076308      0.019789
      2.03215      3.29870      0.59286        -0.005462      0.007671     -0.007625
      0.09747      3.29905      9.60995        -0.018133      0.025110     -0.005910
      2.03342      3.30977      6.05824        -0.029340     -0.002235     -0.004675
      0.10392      3.29611     15.08160        -0.022709      0.029442     -0.024065
      2.03555      3.30542     11.52837        -0.013381      0.014611      0.019670
      3.96638      3.31066      4.14720        -0.041991     -0.004688     -0.020711
      5.90226      3.30448      0.58909        -0.034317      0.017605      0.028730
      3.96777      3.30352      9.61324        -0.023038      0.019891     -0.025160
      5.91326      3.30743      6.04876        -0.050010     -0.001964      0.051746
      3.96230      3.30410     15.07664        -0.016433      0.024037     -0.008302
      5.90574      3.30820     11.52458        -0.023408      0.004535      0.033895
      0.09848     19.56611      3.33781         0.003086     -0.063414      0.003026
      2.03682     19.54743      6.87088        -0.000669     -0.005772     -0.001115
      0.09677     19.56200      8.79579        -0.006564     -0.037093      0.016196
      2.03697     19.54767     12.34149        -0.012111     -0.013587     -0.023730
      0.10270     19.55041     14.25354        -0.019214     -0.022229      0.029929
      2.03223     19.54678      1.40328        -0.007442     -0.013123     -0.007725
      3.96437     19.54319      3.31686        -0.022288     -0.010252      0.033106
      5.91369     19.55231      6.87718        -0.057915     -0.016063     -0.036054
      3.96766     19.54116      8.78971        -0.021890     -0.012387      0.011454
      5.89968     19.54973     12.33863        -0.014296     -0.010079     -0.026539
      3.96815     19.54708     14.25774        -0.023544     -0.019493      0.025497
      5.90692     19.54365      1.41244        -0.017414      0.005366     -0.044596
      7.07821      3.20218      4.77571         0.009238      0.011725     -0.018718
      1.27285      3.21826     -0.05821         0.024961      0.014537      0.016893
      7.07284      3.22444     10.26295         0.020235      0.012211     -0.010504
      1.27651      3.22321      5.40786        -0.003484      0.006430      0.018871
      7.07899      3.21894     15.73337         0.000162      0.014901     -0.016420
      1.27400      3.22507     10.88173         0.004418      0.003370     -0.004512
      3.20050      3.23576      4.79096         0.041728      0.000094      0.003605
      5.13774      3.22292     -0.05334         0.012808     -0.000321     -0.024700
      3.20433      3.23107     10.26020         0.027444     -0.004137      0.000047
      5.14138      3.21375      5.41540         0.038110      0.039282     -0.012446
      3.20165      3.23099     15.72646         0.022523     -0.004663     -0.005535
      5.14236      3.22666     10.87951         0.003657      0.012283     -0.003207
      7.07918     19.63676      2.67926         0.002970     -0.010185      0.013752
      1.27820     19.63619      7.51884        -0.001358     -0.010592     -0.002571
      7.08049     19.63200      8.13252         0.005294     -0.013325      0.024638
      1.27712     19.62584     12.99095         0.001539     -0.003627      0.002110
      7.07764     19.63311     13.60332         0.001011     -0.022595      0.007660
      1.27819     19.62828      2.05781        -0.018345     -0.006592     -0.010552
      3.20228     19.61340      2.66817         0.025835      0.005299     -0.001215
      5.15139     19.63218      7.52315        -0.006021     -0.012989      0.011192
      3.20437     19.61661      8.14309         0.035982      0.008133     -0.005081
      5.14004     19.62831     12.98784         0.004091     -0.007348      0.011313
      3.20697     19.62156     13.60884         0.015981     -0.000812     -0.005195
      5.14220     19.63020      2.05518         0.010640     -0.026988      0.005361
      6.56816     27.03658     10.36906         0.033162     -0.045532      0.036936
      5.49914     26.17099     11.50040         0.059916      0.005339     -0.052115
      7.26372     26.21986     11.79598        -0.073914     -0.039413     -0.023523
      7.07349     23.45619     11.69108        -0.061144      0.047883     -0.016473
      5.33508     23.78641     11.42602         0.053540     -0.014285     -0.054036
      6.25756     22.85557     10.22168         0.044332      0.030111      0.030640
      6.31314     27.16275      7.20521         0.015194     -0.033575     -0.051062
      6.59927     26.44620      5.59582        -0.035425     -0.007917     -0.028889
      4.96753     26.39186      6.32548         0.037114      0.012919      0.026800
      4.80705     23.96968      6.24930         0.029323     -0.021662      0.022658
      6.41969     23.74610      5.50970        -0.032501      0.015222     -0.028302
      6.03538     22.97332      7.07092         0.021716      0.032384     -0.049938
      0.47100     26.15925      8.59278        -0.013663     -0.011352      0.003483
      0.31658     23.63635      8.50321        -0.016766      0.000514      0.006243
      6.63259     24.93372     10.20408        -0.006536     -0.008822      0.058772
      6.36805     25.05400      7.19394        -0.038717     -0.000913     -0.042951
      6.48930     26.13928     11.00296        -0.019243      0.033865      0.028275
      6.31657     23.70724     10.91719        -0.027546     -0.029968      0.026179
      6.04975     26.31804      6.54969        -0.012890     -0.027500      0.056826
      5.88858     23.88604      6.47231        -0.002281      0.026226      0.057964
 -----------------------------------------------------------------------------------
    total drift:                                0.010447      0.206614      0.042783


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6796649886 eV

  energy  without entropy=     -902.7691424344  energy(sigma->0) =     -902.70949080
 
 d Force = 0.5318056E-02[ 0.360E-02, 0.704E-02]  d Energy = 0.5336247E-02-0.182E-04
 d Force =-0.1868966E+02[-0.187E+02,-0.187E+02]  d Ewald  =-0.1868966E+02-0.244E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.005336  1 .order   -0.005318   -0.007036   -0.003601
  (g-gl).g = 0.187E-01      g.g   = 0.199E-01  gl.gl    = 0.572E-01
 g(Force)  = 0.199E-01   g(Stress)= 0.000E+00 ortho     =-0.364E-04
 gamma     =   0.32692
 trial     =   0.35328
 opt step  =   0.72359  (harmonic =   0.72359) maximal distance =0.00748051
 next E    =  -902.681534   (d E  =  -0.00721)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   87(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2721260E-03  (-0.5505530E-01)
 number of electron     595.9999817 magnetization 
 augmentation part       -4.7194132 magnetization 

  free energy =  -0.902679929952E+03  energy without entropy=  -0.902771411449E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   87(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1821652E-02  (-0.2021906E-02)
 number of electron     595.9999817 magnetization 
 augmentation part       -4.7213420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8074
  0.8074

  free energy =  -0.902681751604E+03  energy without entropy=  -0.902769285991E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   87(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.2100690E-04  (-0.8894227E-04)
 number of electron     595.9999817 magnetization 
 augmentation part       -4.7212977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6723
  0.7380  0.6067

  free energy =  -0.902681730597E+03  energy without entropy=  -0.902774670138E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   87(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1030558E-03  (-0.3742358E-04)
 number of electron     595.9999817 magnetization 
 augmentation part       -4.7228602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0435
  1.6882  1.0932  0.3491

  free energy =  -0.902681627541E+03  energy without entropy=  -0.902770170398E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   87(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2632057E-04  (-0.1765004E-04)
 number of electron     595.9999817 magnetization 
 augmentation part       -4.7215371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0950
  2.0978  0.9638  0.9638  0.3548

  free energy =  -0.902681601220E+03  energy without entropy=  -0.902771525634E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   87(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.7799019E-05  (-0.8827367E-05)
 number of electron     595.9999817 magnetization 
 augmentation part       -4.7215371 magnetization 

  free energy =  -0.902681609019E+03  energy without entropy=  -0.902771403201E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6461       2 -87.6456       3 -87.6424       4 -87.6426       5 -88.0195
       6 -88.0144       7 -88.0176       8 -88.0132       9 -87.6313      10 -87.6294
      11 -87.6243      12 -87.6285      13 -87.6541      14 -87.6557      15 -87.6497
      16 -87.6514      17 -87.6434      18 -87.6440      19 -87.6416      20 -87.6418
      21 -88.0188      22 -88.0223      23 -88.0168      24 -88.0255      25 -87.6289
      26 -87.6276      27 -87.6301      28 -87.6250      29 -87.6522      30 -87.6513
      31 -87.6484      32 -87.6502      33 -87.6445      34 -87.6435      35 -87.6421
      36 -87.6420      37 -88.0282      38 -88.0333      39 -88.0252      40 -88.0239
      41 -87.6284      42 -87.6267      43 -87.6271      44 -87.6262      45 -87.6523
      46 -87.6530      47 -87.6497      48 -87.6507      49 -87.6418      50 -87.6423
      51 -87.6424      52 -87.6433      53 -88.0234      54 -88.0142      55 -88.0298
      56 -88.0123      57 -87.6226      58 -87.6275      59 -87.6245      60 -87.6254
      61 -87.6509      62 -87.6495      63 -87.6514      64 -87.6507      65 -87.6425
      66 -87.6414      67 -87.6421      68 -87.6426      69 -88.0108      70 -88.0287
      71 -88.0167      72 -88.0272      73 -87.6320      74 -87.6211      75 -87.6292
      76 -87.6295      77 -87.6478      78 -87.6521      79 -87.6484      80 -87.6502
      81 -87.6421      82 -87.6414      83 -87.6419      84 -87.6417      85 -88.0221
      86 -88.0219      87 -88.0274      88 -88.0299      89 -87.6257      90 -87.6278
      91 -87.6250      92 -87.6248      93 -87.6509      94 -87.6499      95 -87.6499
      96 -87.6503      97 -86.2224      98 -74.8076      99 -74.8055     100 -74.8106
     101 -74.8362     102 -74.8298     103 -74.8198     104 -74.8060     105 -74.8198
     106 -74.8154     107 -74.8284     108 -74.8088     109 -74.8307     110 -74.8092
     111 -74.8120     112 -74.7972     113 -74.8070     114 -74.8259     115 -74.8275
     116 -74.8107     117 -74.8438     118 -74.8058     119 -74.8145     120 -74.8123
     121 -74.8203     122 -38.1930     123 -38.1667     124 -38.1749     125 -38.2343
     126 -38.2261     127 -38.2130     128 -38.1824     129 -38.1997     130 -38.2100
     131 -38.2037     132 -38.2148     133 -38.2152     134 -38.1966     135 -38.2086
     136 -38.1803     137 -38.1907     138 -38.2183     139 -38.2300     140 -38.2023
     141 -38.2221     142 -38.1841     143 -38.2020     144 -38.2141     145 -38.2129
     146 -34.9817     147 -34.7710     148 -34.6537     149 -34.6426     150 -34.7650
     151 -34.9786     152 -35.0089     153 -34.6892     154 -34.7357     155 -34.7280
     156 -34.6775     157 -35.0052     158 -33.4149     159 -33.4150     160 -65.9899
     161 -66.0051     162 -52.1222     163 -52.1186     164 -52.1234     165 -52.1197
 
 
 
 E-fermi :   2.2558     XC(G=0):  -6.8094     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4994      2.00000
      2     -19.4991      2.00000
      3     -19.4716      2.00000
      4     -19.4712      2.00000
      5     -19.4676      2.00000
      6     -19.4666      2.00000
      7     -19.0217      2.00000
      8     -19.0210      2.00000
      9     -19.0200      2.00000
     10     -19.0194      2.00000
     11     -19.0170      2.00000
     12     -19.0158      2.00000
     13     -19.0038      2.00000
     14     -19.0029      2.00000
     15     -19.0021      2.00000
     16     -18.9995      2.00000
     17     -18.9954      2.00000
     18     -18.9899      2.00000
     19     -18.5985      2.00000
     20     -18.5965      2.00000
     21     -18.5949      2.00000
     22     -18.5935      2.00000
     23     -18.5561      2.00000
     24     -18.5543      2.00000
     25     -15.4120      2.00000
     26     -15.1750      2.00000
     27     -10.5328      2.00000
     28     -10.4744      2.00000
     29     -10.2389      2.00000
     30      -9.9041      2.00000
     31      -9.7694      2.00000
     32      -9.7688      2.00000
     33      -9.4551      2.00000
     34      -9.4530      2.00000
     35      -9.4359      2.00000
     36      -9.0330      2.00000
     37      -9.0285      2.00000
     38      -8.9214      2.00000
     39      -8.7558      2.00000
     40      -8.6145      2.00000
     41      -8.6086      2.00000
     42      -8.3989      2.00000
     43      -8.3987      2.00000
     44      -8.3519      2.00000
     45      -8.2814      2.00000
     46      -8.2796      2.00000
     47      -8.2619      2.00000
     48      -8.2604      2.00000
     49      -8.1225      2.00000
     50      -8.1208      2.00000
     51      -8.1204      2.00000
     52      -8.1157      2.00000
     53      -8.1103      2.00000
     54      -8.1092      2.00000
     55      -8.1067      2.00000
     56      -8.0411      2.00000
     57      -8.0362      2.00000
     58      -8.0230      2.00000
     59      -8.0199      2.00000
     60      -8.0198      2.00000
     61      -8.0181      2.00000
     62      -8.0171      2.00000
     63      -8.0083      2.00000
     64      -7.8127      2.00000
     65      -7.8102      2.00000
     66      -7.8087      2.00000
     67      -7.8033      2.00000
     68      -7.7855      2.00000
     69      -7.7764      2.00000
     70      -7.6800      2.00000
     71      -7.4341      2.00000
     72      -7.4294      2.00000
     73      -7.3975      2.00000
     74      -7.3964      2.00000
     75      -7.3961      2.00000
     76      -7.3938      2.00000
     77      -7.1981      2.00000
     78      -7.1890      2.00000
     79      -7.1847      2.00000
     80      -7.1760      2.00000
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    277      -0.0637      2.00000
    278      -0.0628      2.00000
    279       0.0242      2.00000
    280       0.0263      2.00000
    281       0.0283      2.00000
    282       0.0316      2.00000
    283       0.1046      2.00000
    284       0.1056      2.00000
    285       0.1081      2.00000
    286       0.1095      2.00000
    287       0.4309      2.00000
    288       0.4319      2.00000
    289       0.4329      2.00000
    290       0.4335      2.00000
    291       0.6014      2.00000
    292       0.6022      2.00000
    293       0.6034      2.00000
    294       0.6040      2.00000
    295       0.6472      2.00000
    296       0.6526      2.00000
    297       1.7202      2.00101
    298       2.0910      1.99177
    299       2.5026     -0.07089
    300       2.5047     -0.07080
    301       2.7673     -0.00179
    302       2.7684     -0.00174
    303       3.0204     -0.00000
    304       3.0211     -0.00000
    305       3.3130     -0.00000
    306       3.3187     -0.00000
    307       3.3229     -0.00000
    308       3.3249     -0.00000
    309       3.3255     -0.00000
    310       3.3264     -0.00000
    311       3.4210     -0.00000
    312       3.4221     -0.00000
    313       3.4223     -0.00000
    314       3.4231     -0.00000
    315       3.6479     -0.00000
    316       3.6519     -0.00000
    317       3.6667     -0.00000
    318       3.6682     -0.00000
    319       3.6705     -0.00000
    320       3.6720     -0.00000
    321       3.6941     -0.00000
    322       3.6984     -0.00000
    323       3.7033     -0.00000
    324       3.7048     -0.00000
    325       3.7786     -0.00000
    326       3.7822     -0.00000
    327       3.7856     -0.00000
    328       3.7872     -0.00000
    329       4.0666     -0.00000
    330       4.0683     -0.00000
    331       4.0695     -0.00000
    332       4.0702     -0.00000
    333       4.1141     -0.00000
    334       4.1161     -0.00000
    335       4.2095     -0.00000
    336       4.2103     -0.00000
    337       4.2240     -0.00000
    338       4.2255     -0.00000
    339       4.3989     -0.00000
    340       4.4015     -0.00000
    341       4.4036     -0.00000
    342       4.4048     -0.00000
    343       4.4962     -0.00000
    344       4.4993     -0.00000
    345       4.4994     -0.00000
    346       4.5005     -0.00000
    347       4.5010     -0.00000
    348       4.5017     -0.00000
    349       4.5490     -0.00000
    350       4.5506     -0.00000
    351       4.5508     -0.00000
    352       4.5526     -0.00000
    353       4.5830     -0.00000
    354       4.5927     -0.00000
    355       4.8229     -0.00000
    356       4.8239     -0.00000
    357       4.8284     -0.00000
    358       4.8292     -0.00000
    359       4.9592     -0.00000
    360       4.9620     -0.00000
    361       4.9992     -0.00000
    362       4.9994     -0.00000
    363       4.9998     -0.00000
    364       5.0001     -0.00000
    365       5.0063     -0.00000
    366       5.0078     -0.00000
    367       5.1261     -0.00000
    368       5.1287     -0.00000
    369       5.1333     -0.00000
    370       5.1346     -0.00000
    371       5.1498     -0.00000
    372       5.1584     -0.00000
    373       5.3126     -0.00000
    374       5.3210     -0.00000
    375       5.3640     -0.00000
    376       5.3654     -0.00000
    377       5.3661     -0.00000
    378       5.3677     -0.00000
    379       5.4184     -0.00000
    380       5.4199     -0.00000
    381       5.4225     -0.00000
    382       5.4232     -0.00000
    383       5.6527     -0.00000
    384       5.6763     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.415  36.863  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.001   0.002   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653  -0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23528.73102-33609.84103 23955.66012    57.92536   -41.62914    98.93504
  Hartree 30401.54212-24451.73760 29718.25964    35.69647   -42.42163    70.15940
  E(xc)   -2173.65827 -2176.91497 -2170.64476     0.08041     0.04764     0.07739
  Local  -61354.07754 50555.54158-61012.18796   -90.71184    86.15569  -166.97585
  n-local  2963.96621  2971.05673  2981.84814     0.72052    -0.10300     0.82161
  augment  -398.20635  -385.38861  -397.52159    -0.12563    -0.09347    -0.08542
  Kinetic  6763.39528  6812.26048  6611.43482    -3.54700    -1.62731    -2.97037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.9565181    -22.6724183    -50.8005884      0.0382752      0.3287750     -0.0381982
  in kB       -2.6421111    -10.0567225    -22.5334330      0.0169776      0.1458335     -0.0169434
  external PRESSURE =     -11.7440889 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.180E-01 0.275E+02 0.171E+01   0.172E-01 -.275E+02 -.173E+01   -.154E-02 -.547E-01 0.572E-01   -.662E-05 -.106E-02 -.482E-04
   -.157E-01 -.162E+02 0.169E+01   0.193E-01 0.162E+02 -.167E+01   -.398E-02 0.546E-01 -.624E-01   0.248E-04 0.122E-02 -.266E-04
   0.199E-01 0.274E+02 0.163E+01   -.160E-01 -.273E+02 -.158E+01   -.420E-02 -.556E-01 -.775E-01   -.184E-04 -.105E-02 -.222E-04
   0.684E-02 -.166E+02 0.805E+00   -.453E-02 0.166E+02 -.846E+00   -.322E-02 0.566E-01 0.717E-01   -.183E-04 0.124E-02 -.885E-04
   0.145E+01 -.148E+03 -.353E+02   -.145E+01 0.147E+03 0.366E+02   0.262E-01 0.135E+01 -.139E+01   -.239E-03 -.564E-03 0.994E-03
   0.218E+01 0.163E+03 0.576E+02   -.219E+01 -.161E+03 -.590E+02   0.200E-01 -.125E+01 0.142E+01   -.417E-03 -.742E-04 -.139E-03
   0.211E+01 -.142E+03 0.649E+02   -.213E+01 0.140E+03 -.662E+02   0.285E-01 0.137E+01 0.132E+01   -.443E-03 -.448E-03 -.165E-02
   0.233E+01 0.166E+03 -.477E+02   -.238E+01 -.165E+03 0.490E+02   0.516E-01 -.131E+01 -.132E+01   0.151E-03 -.605E-04 0.182E-02
   0.408E-01 0.109E+03 0.679E+01   -.275E-01 -.110E+03 -.724E+01   -.852E-02 0.233E+00 0.453E+00   0.136E-03 -.292E-02 -.288E-03
   -.256E-01 -.101E+03 0.364E+01   0.402E-01 0.101E+03 -.315E+01   -.734E-02 -.238E+00 -.482E+00   0.348E-03 0.323E-02 0.515E-03
   0.494E+00 0.107E+03 0.189E+01   -.461E+00 -.107E+03 -.136E+01   -.324E-01 0.287E+00 -.517E+00   -.328E-03 -.244E-02 0.557E-04
   0.219E+00 -.103E+03 0.488E+01   -.222E+00 0.103E+03 -.541E+01   -.405E-02 -.243E+00 0.517E+00   -.368E-03 0.267E-02 0.120E-04
   -.823E-01 -.590E+02 0.346E+01   0.760E-01 0.589E+02 -.341E+01   0.143E-02 0.759E-01 -.534E-02   0.168E-03 0.311E-02 0.331E-06
   -.105E+00 0.715E+02 0.191E+01   0.935E-01 -.714E+02 -.199E+01   0.430E-02 -.924E-01 0.296E-01   0.878E-04 -.293E-02 0.177E-03
   -.143E-01 -.573E+02 0.359E+01   0.494E-03 0.573E+02 -.360E+01   0.497E-02 0.383E-01 -.362E-01   -.853E-04 0.318E-02 0.237E-03
   -.863E-02 0.720E+02 0.851E+00   -.145E-02 -.719E+02 -.808E+00   0.289E-02 -.789E-01 -.100E-01   -.563E-04 -.283E-02 -.245E-03
   -.154E-01 0.273E+02 -.729E+00   0.174E-01 -.273E+02 0.700E+00   -.362E-02 -.534E-01 0.633E-01   0.403E-04 -.936E-03 0.145E-03
   -.219E-01 -.143E+02 0.256E+00   0.219E-01 0.143E+02 -.227E+00   -.203E-02 0.608E-01 -.617E-01   0.654E-05 0.142E-02 0.169E-03
   -.903E-02 0.274E+02 -.137E+01   0.103E-01 -.273E+02 0.141E+01   -.228E-02 -.529E-01 -.692E-01   0.295E-04 -.977E-03 0.941E-04
   0.158E-01 -.146E+02 0.121E+01   -.122E-01 0.145E+02 -.126E+01   -.372E-02 0.577E-01 0.734E-01   -.145E-04 0.143E-02 0.212E-03
   0.575E+00 -.133E+03 -.574E+02   -.566E+00 0.131E+03 0.588E+02   0.139E-01 0.138E+01 -.135E+01   -.421E-03 -.104E-02 0.112E-02
   0.193E+01 0.149E+03 0.520E+02   -.192E+01 -.148E+03 -.533E+02   0.162E-01 -.136E+01 0.133E+01   -.194E-03 0.854E-03 -.228E-02
   0.221E+01 -.140E+03 0.395E+02   -.220E+01 0.139E+03 -.409E+02   0.570E-02 0.135E+01 0.134E+01   -.466E-04 -.144E-02 -.185E-02
   0.247E+01 0.152E+03 -.467E+02   -.249E+01 -.151E+03 0.480E+02   0.394E-01 -.143E+01 -.135E+01   -.616E-04 -.129E-02 0.600E-04
   0.253E-01 0.105E+03 0.318E+00   -.720E-02 -.105E+03 -.818E+00   -.137E-01 0.244E+00 0.501E+00   0.251E-03 -.229E-02 -.250E-03
   -.280E+00 -.897E+02 -.144E+01   0.296E+00 0.900E+02 0.195E+01   -.102E-01 -.276E+00 -.518E+00   0.451E-04 0.272E-02 0.484E-03
   0.935E-01 0.106E+03 -.562E+01   -.915E-01 -.107E+03 0.614E+01   -.234E-02 0.266E+00 -.514E+00   -.223E-04 -.214E-02 0.167E-03
   0.217E+00 -.914E+02 0.630E+01   -.187E+00 0.917E+02 -.684E+01   -.338E-01 -.256E+00 0.515E+00   -.319E-03 0.233E-02 0.490E-04
   -.109E+00 -.556E+02 -.159E+01   0.105E+00 0.555E+02 0.164E+01   -.184E-02 0.572E-01 0.291E-02   0.151E-03 0.323E-02 -.421E-04
   -.643E-01 0.688E+02 0.419E+00   0.605E-01 -.687E+02 -.460E+00   -.204E-02 -.466E-01 -.537E-02   0.977E-04 -.279E-02 0.277E-03
   -.582E-01 -.566E+02 -.275E+01   0.418E-01 0.566E+02 0.273E+01   0.815E-02 0.188E-01 -.277E-01   -.332E-04 0.323E-02 0.226E-03
   -.705E-01 0.692E+02 0.121E+01   0.477E-01 -.691E+02 -.119E+01   0.942E-02 -.447E-01 0.178E-01   -.402E-04 -.288E-02 -.102E-03
   -.164E-01 0.276E+02 -.103E+01   0.196E-01 -.276E+02 0.101E+01   -.318E-02 -.651E-01 0.706E-01   0.305E-04 -.100E-02 -.159E-03
   -.222E-01 -.160E+02 -.190E+01   0.238E-01 0.159E+02 0.193E+01   -.183E-02 0.571E-01 -.674E-01   0.430E-04 0.131E-02 -.931E-04
   0.828E-02 0.276E+02 -.146E+00   -.648E-02 -.276E+02 0.187E+00   -.313E-02 -.463E-01 -.783E-01   -.122E-04 -.108E-02 -.241E-03
   -.388E-02 -.154E+02 -.211E+01   0.636E-02 0.153E+02 0.208E+01   -.289E-02 0.583E-01 0.760E-01   -.917E-06 0.143E-02 0.253E-04
   0.263E+01 -.160E+03 -.605E+02   -.263E+01 0.158E+03 0.619E+02   0.168E-01 0.146E+01 -.134E+01   -.298E-03 0.320E-03 0.986E-03
   0.253E+01 0.163E+03 0.434E+02   -.254E+01 -.162E+03 -.447E+02   0.274E-01 -.145E+01 0.139E+01   -.296E-03 -.631E-03 -.652E-03
   0.293E+01 -.162E+03 0.502E+02   -.291E+01 0.161E+03 -.516E+02   0.137E-02 0.141E+01 0.135E+01   -.865E-04 0.375E-03 -.663E-03
   0.261E+01 0.158E+03 -.602E+02   -.258E+01 -.157E+03 0.616E+02   -.215E-01 -.139E+01 -.134E+01   -.523E-04 0.992E-03 0.147E-02
   0.193E+00 0.112E+03 -.173E+00   -.169E+00 -.112E+03 -.316E+00   -.214E-01 0.260E+00 0.500E+00   0.204E-03 -.191E-02 -.297E-03
   0.671E-02 -.995E+02 -.885E+01   0.353E-02 0.998E+02 0.936E+01   -.119E-01 -.272E+00 -.508E+00   0.138E-03 0.219E-02 -.145E-03
   0.251E+00 0.112E+03 -.256E+01   -.234E+00 -.113E+03 0.307E+01   -.151E-01 0.297E+00 -.487E+00   -.153E-03 -.180E-02 0.214E-03
   0.813E-01 -.964E+02 -.515E+01   -.744E-01 0.966E+02 0.461E+01   -.927E-02 -.264E+00 0.547E+00   -.189E-03 0.217E-02 -.590E-03
   -.913E-01 -.611E+02 -.237E+01   0.780E-01 0.611E+02 0.241E+01   0.830E-02 0.449E-01 0.288E-01   0.117E-03 0.289E-02 -.563E-03
   -.818E-01 0.711E+02 -.201E+01   0.676E-01 -.711E+02 0.196E+01   0.858E-02 -.499E-01 -.979E-02   0.176E-03 -.260E-02 0.256E-03
   0.437E-02 -.617E+02 -.169E+00   -.422E-02 0.617E+02 0.152E+00   -.234E-02 0.447E-01 -.353E-01   -.660E-04 0.288E-02 -.712E-04
   -.298E-01 0.704E+02 -.250E+01   0.260E-01 -.703E+02 0.253E+01   0.139E-02 -.681E-01 0.147E-01   0.845E-04 -.269E-02 -.853E-04
   0.166E-01 0.274E+02 0.168E+01   -.148E-01 -.274E+02 -.173E+01   -.287E-02 -.421E-01 0.707E-01   0.149E-05 -.108E-02 -.288E-04
   0.199E-01 -.162E+02 0.171E+01   -.196E-01 0.162E+02 -.167E+01   -.143E-02 0.587E-01 -.725E-01   -.177E-04 0.128E-02 -.412E-04
   -.186E-01 0.274E+02 0.162E+01   0.182E-01 -.273E+02 -.158E+01   -.112E-02 -.514E-01 -.750E-01   0.251E-04 -.992E-03 0.373E-04
   -.473E-02 -.166E+02 0.809E+00   0.433E-02 0.165E+02 -.847E+00   -.134E-02 0.635E-01 0.683E-01   0.155E-04 0.111E-02 -.115E-03
   0.348E+01 -.150E+03 -.372E+02   -.353E+01 0.148E+03 0.385E+02   0.634E-01 0.142E+01 -.130E+01   -.141E-03 0.122E-03 0.138E-02
   0.301E+01 0.163E+03 0.594E+02   -.302E+01 -.162E+03 -.607E+02   0.240E-01 -.135E+01 0.127E+01   0.760E-05 -.929E-03 -.108E-02
   0.429E+01 -.139E+03 0.656E+02   -.420E+01 0.138E+03 -.670E+02   -.583E-01 0.143E+01 0.140E+01   0.295E-03 -.906E-05 -.122E-02
   0.345E+01 0.166E+03 -.473E+02   -.337E+01 -.164E+03 0.487E+02   -.626E-01 -.134E+01 -.135E+01   0.537E-04 0.224E-03 0.195E-02
   0.446E+00 0.108E+03 0.636E+01   -.416E+00 -.109E+03 -.689E+01   -.407E-01 0.290E+00 0.513E+00   -.221E-03 -.204E-02 -.485E-03
   0.412E+00 -.101E+03 0.375E+01   -.383E+00 0.101E+03 -.321E+01   -.427E-01 -.282E+00 -.537E+00   -.248E-03 0.230E-02 0.601E-03
   0.175E+00 0.106E+03 0.178E+01   -.149E+00 -.107E+03 -.127E+01   -.289E-01 0.277E+00 -.504E+00   0.441E-03 -.267E-02 0.292E-03
   0.160E+00 -.103E+03 0.506E+01   -.136E+00 0.103E+03 -.559E+01   -.293E-01 -.229E+00 0.527E+00   0.306E-03 0.296E-02 -.176E-03
   0.860E-01 -.589E+02 0.340E+01   -.877E-01 0.588E+02 -.338E+01   -.870E-03 0.564E-01 0.186E-01   -.113E-03 0.310E-02 -.146E-03
   -.610E-02 0.713E+02 0.213E+01   -.111E-01 -.713E+02 -.215E+01   0.739E-02 -.422E-01 -.226E-01   -.988E-04 -.293E-02 0.241E-03
   -.268E-01 -.572E+02 0.359E+01   0.177E-01 0.571E+02 -.361E+01   0.506E-02 0.402E-01 -.283E-01   0.669E-04 0.299E-02 0.267E-03
   -.408E-01 0.719E+02 0.755E+00   0.403E-01 -.718E+02 -.730E+00   -.331E-02 -.508E-01 0.146E-01   0.666E-04 -.275E-02 -.171E-03
   0.171E-01 0.273E+02 -.742E+00   -.172E-01 -.273E+02 0.706E+00   -.192E-02 -.627E-01 0.663E-01   -.315E-04 -.975E-03 0.165E-03
   0.221E-01 -.143E+02 0.265E+00   -.213E-01 0.143E+02 -.221E+00   -.198E-02 0.496E-01 -.701E-01   -.106E-04 0.141E-02 0.203E-03
   0.128E-01 0.274E+02 -.137E+01   -.100E-01 -.273E+02 0.141E+01   -.387E-02 -.575E-01 -.662E-01   -.310E-04 -.872E-03 0.715E-04
   -.114E-01 -.145E+02 0.122E+01   0.127E-01 0.145E+02 -.126E+01   -.190E-02 0.608E-01 0.690E-01   0.192E-04 0.134E-02 0.156E-03
   0.498E+01 -.134E+03 -.577E+02   -.499E+01 0.133E+03 0.590E+02   0.221E-01 0.138E+01 -.130E+01   0.797E-04 0.132E-03 0.914E-03
   0.312E+01 0.151E+03 0.523E+02   -.315E+01 -.149E+03 -.536E+02   0.308E-01 -.141E+01 0.133E+01   -.221E-03 0.479E-03 -.200E-02
   0.383E+01 -.136E+03 0.382E+02   -.382E+01 0.134E+03 -.395E+02   0.384E-02 0.137E+01 0.135E+01   -.488E-04 -.472E-03 -.149E-02
   0.351E+01 0.151E+03 -.467E+02   -.348E+01 -.149E+03 0.481E+02   -.181E-01 -.141E+01 -.132E+01   0.363E-03 -.205E-02 -.586E-03
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 -----------------------------------------------------------------------------------------------
   0.457E+03 0.121E+00 -.173E+01   -.561E-12 -.116E-11 -.284E-13   -.457E+03 0.875E-01 0.177E+01   -.610E-01 0.132E-02 0.106E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.002349     -0.006862      0.038527
      0.00000     12.39458      3.05075        -0.000299      0.014739     -0.037363
      1.93346     10.46111      5.78509        -0.000293     -0.012399     -0.032941
      1.93346     12.39458      1.68358        -0.000962      0.015316      0.030108
      0.01659     18.25182      4.40557         0.021689     -0.013956     -0.003040
      0.01468      4.59338      3.05682         0.015974      0.048312     -0.016494
      1.95090     18.24207      5.79416         0.010506      0.019564     -0.001066
      1.94957      4.60356      1.66956         0.008185      0.018744      0.023614
     -0.00703      6.58230      4.40030         0.004914     -0.035369      0.001509
     -0.00184     16.26607      3.06244         0.007606      0.045031      0.006541
      1.92497      6.58916      5.79679         0.000194     -0.017983      0.008054
      1.93287     16.26491      1.67175        -0.006971      0.025776     -0.018449
      0.00000     14.32804      4.41792        -0.004776     -0.015710      0.043966
      0.00000      8.52765      3.05075        -0.006836      0.004311     -0.046467
      1.93346     14.32804      5.78509        -0.008928     -0.033911     -0.045712
      1.93346      8.52765      1.68358        -0.007277      0.019214      0.032592
      0.00000     10.46111      9.88659        -0.001656     -0.014776      0.034686
      0.00000     12.39458      8.51942        -0.002075      0.015701     -0.033401
      1.93346     10.46111     11.25376        -0.001056     -0.015569     -0.027827
      1.93346     12.39458      7.15225        -0.000090      0.014203      0.029975
      0.01184     18.25464      9.87100         0.022341     -0.011732     -0.002071
      0.01614      4.60519      8.53321         0.026365      0.005574     -0.016728
      1.94627     18.24724     11.25837         0.015194     -0.004841      0.013321
      1.94946      4.60940      7.14365         0.018362      0.010246     -0.002041
     -0.00351      6.58980      9.87280         0.004687     -0.036221     -0.000735
     -0.00292     16.26795      8.53497         0.006258      0.021020     -0.005384
      1.93128      6.59041     11.26355        -0.000406     -0.031301      0.012626
      1.93077     16.26339      7.14255        -0.004077      0.026135     -0.020978
      0.00000     14.32804      9.88659        -0.005979     -0.027426      0.052069
      0.00000      8.52765      8.51942        -0.005725      0.033415     -0.046155
      1.93346     14.32804     11.25376        -0.008263     -0.038998     -0.047552
      1.93346      8.52765      7.15225        -0.013491      0.030329      0.037528
      0.00000     10.46111     15.35526         0.000017     -0.015628      0.044722
      0.00000     12.39458     13.98809        -0.000204      0.015899     -0.036939
      1.93346     10.46111      0.31642        -0.001364     -0.007150     -0.037863
      1.93346     12.39458     12.62092        -0.000446      0.013044      0.038654
      0.01445     18.24805     15.33554         0.016502     -0.001042      0.019651
      0.01984      4.60077     14.00128         0.016431      0.013561     -0.006316
      1.94728     18.24391      0.32230         0.020858      0.006397      0.003664
      1.95228      4.60909     12.60879         0.015732     -0.008746     -0.006475
     -0.00388      6.58668     15.33902         0.002250     -0.019519      0.010661
     -0.00326     16.26311     13.99845        -0.001580      0.031297      0.003662
      1.92817      6.58784      0.32731         0.001958     -0.018045      0.023881
      1.92836     16.26728     12.60393        -0.002639      0.007807     -0.001626
      0.00000     14.32804     15.35526        -0.004924     -0.038710      0.058740
      0.00000      8.52765     13.98809        -0.005453      0.024935     -0.054506
      1.93346     14.32804      0.31642        -0.002293     -0.026542     -0.052979
      1.93346      8.52765     12.62092        -0.002326      0.025050      0.047314
      3.86693     10.46111      4.41792        -0.001075     -0.001847      0.026993
      3.86693     12.39458      3.05075        -0.001090      0.013654     -0.028488
      5.80039     10.46111      5.78509        -0.001503     -0.012547     -0.035693
      5.80039     12.39458      1.68358        -0.001758      0.014724      0.029368
      3.88575     18.24628      4.40539         0.011833      0.003755     -0.001070
      3.88326      4.60972      3.06211         0.007785      0.011912     -0.028000
      5.81941     18.24676      5.79707         0.023628      0.005192     -0.013672
      5.81559      4.60961      1.66822         0.016889      0.005663      0.021824
      3.86072      6.59017      4.40718        -0.010904     -0.013954     -0.021573
      3.86869     16.26499      3.06215        -0.013901      0.017677      0.008416
      5.79594      6.59050      5.79630        -0.002683     -0.031657      0.001133
      5.80065     16.26373      1.66878        -0.005325      0.038001     -0.002363
      3.86693     14.32804      4.41792        -0.002733     -0.022959      0.037316
      3.86693      8.52765      3.05075        -0.009950      0.029508     -0.038446
      5.80039     14.32804      5.78509        -0.003962     -0.038267     -0.053871
      5.80039      8.52765      1.68358        -0.003715      0.037610      0.039319
      3.86693     10.46111      9.88659        -0.002057     -0.014704      0.030246
      3.86693     12.39458      8.51942        -0.001276      0.011909     -0.026531
      5.80039     10.46111     11.25376        -0.001201     -0.015525     -0.027810
      5.80039     12.39458      7.15225        -0.000548      0.015169      0.033584
      3.88143     18.24041      9.87309         0.015291      0.000805      0.008854
      3.88885      4.60437      8.52824         0.003395     -0.010833      0.000976
      5.81430     18.24181     11.26285         0.013718      0.015846     -0.005905
      5.82184      4.60594      7.13544         0.011557      0.019770      0.027993
      3.86749      6.58736      9.87209        -0.009700     -0.024858     -0.006130
      3.86583     16.26140      8.53086        -0.012598      0.025016      0.008820
      5.79967      6.59080     11.26737        -0.007958     -0.040395      0.003216
      5.79918     16.26378      7.14070        -0.000048      0.039782     -0.007727
      3.86693     14.32804      9.88659        -0.004410     -0.054603      0.052367
      3.86693      8.52765      8.51942        -0.000482      0.019932     -0.037440
      5.80039     14.32804     11.25376        -0.007007     -0.050650     -0.051287
      5.80039      8.52765      7.15225        -0.004930      0.038089      0.042589
      3.86693     10.46111     15.35526        -0.000920     -0.013532      0.039639
      3.86693     12.39458     13.98809        -0.000759      0.015740     -0.032952
      5.80039     10.46111      0.31642        -0.003003     -0.005206     -0.036203
      5.80039     12.39458     12.62092        -0.002143      0.011963      0.038067
      3.88330     18.24568     15.34078         0.014950      0.008679      0.009922
      3.88539      4.60900     13.99722         0.012517     -0.010223      0.002665
      5.81825     18.24620      0.32581         0.010262     -0.003208     -0.012704
      5.82200      4.60759     12.61023         0.009845     -0.002899      0.001606
      3.86259      6.58971     15.34205        -0.003855     -0.021696     -0.006253
      3.86181     16.26365     13.99815         0.000852      0.028558      0.007489
      5.79720      6.59250      0.32499        -0.004657     -0.043154      0.023731
      5.79670     16.26234     12.60875        -0.004865      0.035174     -0.008447
      3.86693     14.32804     15.35526        -0.012088     -0.037881      0.050871
      3.86693      8.52765     13.98809        -0.009433      0.035162     -0.049141
      5.80039     14.32804      0.31642        -0.003106     -0.037544     -0.067422
      5.80039      8.52765     12.62092        -0.004436      0.037114      0.060729
      7.32953     24.94379      8.62234         0.151468      0.001546      0.031159
      0.09516      3.27525      4.11605         0.026565      0.053955      0.023244
      2.03287      3.29968      0.59371        -0.058017     -0.006182     -0.051429
      0.09726      3.30014      9.60885        -0.031275      0.018952      0.012028
      2.03366      3.31046      6.05911        -0.040616     -0.015410     -0.028272
      0.10263      3.29733     15.08137         0.062470      0.035804     -0.086572
      2.03540      3.30602     11.52924        -0.001184      0.016920      0.034412
      3.96608      3.31094      4.14481        -0.046748     -0.017107      0.004596
      5.90233      3.30594      0.59069        -0.056180     -0.003467     -0.005205
      3.96691      3.30387      9.61231         0.043098      0.036594     -0.082931
      5.91319      3.30877      6.05077        -0.048798     -0.022257      0.028080
      3.96119      3.30477     15.07619         0.065889      0.034493     -0.075660
      5.90532      3.30900     11.52585         0.005113      0.000220      0.044247
      0.09780     19.56416      3.33770         0.026535     -0.054893      0.013570
      2.03653     19.54713      6.87037        -0.004529     -0.007127      0.000193
      0.09582     19.56074      8.79630         0.026589     -0.039606      0.040782
      2.03678     19.54688     12.34042        -0.016933     -0.011593     -0.020327
      0.10167     19.54953     14.25432         0.029610     -0.020719      0.060246
      2.03226     19.54604      1.40291         0.005995     -0.009319     -0.017775
      3.96357     19.54322      3.31855         0.020283     -0.016560      0.063976
      5.91333     19.55138      6.87585        -0.051137     -0.005457     -0.028527
      3.96726     19.54063      8.79163        -0.007160     -0.003655      0.009428
      5.89929     19.54897     12.33727        -0.002816     -0.005829     -0.029070
      3.96686     19.54674     14.25857         0.051369     -0.030258      0.085550
      5.90631     19.54286      1.41122         0.022073      0.011196     -0.064446
      7.07840      3.20573      4.77648        -0.009581      0.006166     -0.002993
      1.27255      3.21995     -0.05859         0.068338      0.016246      0.052072
      7.07272      3.22614     10.26262         0.034445      0.012437     -0.023886
      1.27625      3.22411      5.40869         0.010938      0.006865      0.028758
      7.08063      3.22073     15.73213        -0.075507      0.006561      0.042791
      1.27436      3.22591     10.88302        -0.007808      0.000568     -0.016826
      3.20101      3.23641      4.78993         0.050275      0.000171     -0.005905
      5.13831      3.22350     -0.05333         0.032954      0.004777     -0.002216
      3.20580      3.23191     10.25838        -0.032716     -0.010819      0.045208
      5.14271      3.21480      5.41600         0.035094      0.038623     -0.009491
      3.20284      3.23164     15.72433        -0.048861     -0.011218      0.053472
      5.14320      3.22790     10.88085        -0.022207      0.007272     -0.022418
      7.07953     19.63440      2.67933        -0.018322     -0.006274     -0.002503
      1.27767     19.63524      7.51811         0.002795     -0.009009     -0.003688
      7.08098     19.62981      8.13325        -0.025108     -0.007902      0.000423
      1.27733     19.62466     12.99024         0.004387     -0.001939     -0.000596
      7.07856     19.63190     13.60448        -0.043108     -0.016733     -0.026236
      1.27837     19.62723      2.05669        -0.029776     -0.003509      0.002065
      3.20350     19.61290      2.66977        -0.011534      0.009254     -0.027929
      5.15222     19.63220      7.52276        -0.009624     -0.016914      0.007440
      3.20485     19.61650      8.14493         0.023458      0.009191     -0.014119
      5.14051     19.62753     12.98669        -0.006079     -0.005704      0.017158
      3.20831     19.62103     13.61065        -0.051236      0.006016     -0.057467
      5.14352     19.62896      2.05391        -0.028166     -0.019708      0.034082
      6.57165     27.03626     10.36820         0.027037     -0.066057      0.050039
      5.49967     26.17462     11.49837         0.012317     -0.002343     -0.034007
      7.26211     26.21870     11.79567        -0.059926     -0.043115     -0.007540
      7.07247     23.45745     11.69108        -0.061671      0.050452     -0.016754
      5.33487     23.78264     11.42381         0.022130     -0.004254     -0.044471
      6.26132     22.85543     10.22079         0.040185      0.032833      0.029998
      6.31632     27.16166      7.20469         0.025771     -0.005529     -0.022501
      6.59790     26.44588      5.59587        -0.029352     -0.020410     -0.022036
      4.96712     26.39569      6.32720         0.075719     -0.000040      0.041428
      4.80596     23.96568      6.25065         0.082434     -0.016153      0.041598
      6.41853     23.74655      5.50958        -0.029779      0.027082     -0.010376
      6.03875     22.97394      7.07037         0.029575     -0.002953     -0.020186
      0.46998     26.16026      8.59281        -0.036440     -0.038969      0.003190
      0.31485     23.63509      8.50324        -0.032816      0.025445      0.007746
      6.63146     24.93358     10.20422        -0.013805     -0.000457      0.037229
      6.36682     25.05367      7.19569        -0.069511      0.023462     -0.102301
      6.48860     26.13855     11.00255         0.024111      0.085538     -0.009109
      6.31606     23.70770     10.91610         0.006203     -0.074612      0.036154
      6.05064     26.31779      6.55125        -0.073492     -0.029880      0.007972
      5.88977     23.88617      6.47426        -0.079131      0.023860     -0.018122
 -----------------------------------------------------------------------------------
    total drift:                                0.005153      0.209536      0.049051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6816090194 eV

  energy  without entropy=     -902.7714032013  energy(sigma->0) =     -902.71154041
 
 d Force = 0.1907667E-02[ 0.412E-04, 0.377E-02]  d Energy = 0.1944031E-02-0.364E-04
 d Force =-0.1960897E+02[-0.196E+02,-0.196E+02]  d Ewald  =-0.1960897E+02-0.548E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   88(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2339591E-02  (-0.8107487E-01)
 number of electron     595.9999829 magnetization 
 augmentation part       -4.7169232 magnetization 

  free energy =  -0.902683940812E+03  energy without entropy=  -0.902773108937E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   88(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2557905E-02  (-0.2858713E-02)
 number of electron     595.9999829 magnetization 
 augmentation part       -4.7190880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8397
  0.8397

  free energy =  -0.902686498717E+03  energy without entropy=  -0.902777338643E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   88(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1489795E-03  (-0.7197910E-04)
 number of electron     595.9999829 magnetization 
 augmentation part       -4.7205546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0031
  1.0031  1.0031

  free energy =  -0.902686349738E+03  energy without entropy=  -0.902774892886E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   88(   4)  ---------------------------------------



 eigenvalue-minimisations  :  2024
 total energy-change (2. order) :-0.3912370E-04  (-0.3377634E-04)
 number of electron     595.9999829 magnetization 
 augmentation part       -4.7168642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0650
  1.7142  1.1248  0.3559

  free energy =  -0.902686388861E+03  energy without entropy=  -0.902779484081E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   88(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1135110E-03  (-0.3890363E-04)
 number of electron     595.9999829 magnetization 
 augmentation part       -4.7163274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0314
  1.9333  0.9867  0.8569  0.3489

  free energy =  -0.902686275350E+03  energy without entropy=  -0.902776136534E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   88(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.8600720E-05  (-0.9117486E-05)
 number of electron     595.9999829 magnetization 
 augmentation part       -4.7163274 magnetization 

  free energy =  -0.902686283951E+03  energy without entropy=  -0.902776181420E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6436       2 -87.6431       3 -87.6400       4 -87.6403       5 -88.0181
       6 -88.0152       7 -88.0160       8 -88.0152       9 -87.6300      10 -87.6276
      11 -87.6237      12 -87.6264      13 -87.6519      14 -87.6533      15 -87.6473
      16 -87.6488      17 -87.6411      18 -87.6414      19 -87.6394      20 -87.6394
      21 -88.0165      22 -88.0219      23 -88.0152      24 -88.0247      25 -87.6269
      26 -87.6250      27 -87.6276      28 -87.6231      29 -87.6499      30 -87.6493
      31 -87.6462      32 -87.6485      33 -87.6418      34 -87.6409      35 -87.6398
      36 -87.6397      37 -88.0256      38 -88.0286      39 -88.0228      40 -88.0202
      41 -87.6258      42 -87.6244      43 -87.6253      44 -87.6240      45 -87.6498
      46 -87.6504      47 -87.6478      48 -87.6487      49 -87.6394      50 -87.6399
      51 -87.6399      52 -87.6409      53 -88.0204      54 -88.0143      55 -88.0280
      56 -88.0132      57 -87.6221      58 -87.6253      59 -87.6237      60 -87.6238
      61 -87.6485      62 -87.6471      63 -87.6490      64 -87.6484      65 -87.6403
      66 -87.6390      67 -87.6399      68 -87.6400      69 -88.0089      70 -88.0262
      71 -88.0152      72 -88.0254      73 -87.6297      74 -87.6195      75 -87.6269
      76 -87.6272      77 -87.6458      78 -87.6503      79 -87.6465      80 -87.6485
      81 -87.6395      82 -87.6391      83 -87.6396      84 -87.6395      85 -88.0191
      86 -88.0177      87 -88.0241      88 -88.0253      89 -87.6236      90 -87.6258
      91 -87.6231      92 -87.6230      93 -87.6488      94 -87.6476      95 -87.6480
      96 -87.6484      97 -86.2302      98 -74.8095      99 -74.8090     100 -74.8118
     101 -74.8333     102 -74.8279     103 -74.8218     104 -74.8035     105 -74.8231
     106 -74.8172     107 -74.8302     108 -74.8081     109 -74.8308     110 -74.8136
     111 -74.8117     112 -74.7997     113 -74.8114     114 -74.8279     115 -74.8298
     116 -74.8118     117 -74.8451     118 -74.8063     119 -74.8187     120 -74.8144
     121 -74.8238     122 -38.2022     123 -38.1918     124 -38.1907     125 -38.2463
     126 -38.2145     127 -38.2155     128 -38.1968     129 -38.2129     130 -38.2065
     131 -38.2194     132 -38.2055     133 -38.2156     134 -38.2023     135 -38.2136
     136 -38.1842     137 -38.1991     138 -38.2162     139 -38.2317     140 -38.2019
     141 -38.2308     142 -38.1942     143 -38.2075     144 -38.2072     145 -38.2127
     146 -35.0053     147 -34.7839     148 -34.6702     149 -34.6614     150 -34.7815
     151 -34.9949     152 -35.0153     153 -34.6767     154 -34.7489     155 -34.7417
     156 -34.6680     157 -35.0110     158 -33.4294     159 -33.4266     160 -65.9886
     161 -66.0102     162 -52.1166     163 -52.1137     164 -52.1208     165 -52.1175
 
 
 
 E-fermi :   2.2577     XC(G=0):  -6.8086     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5006      2.00000
      2     -19.5004      2.00000
      3     -19.4723      2.00000
      4     -19.4721      2.00000
      5     -19.4690      2.00000
      6     -19.4687      2.00000
      7     -19.0262      2.00000
      8     -19.0239      2.00000
      9     -19.0225      2.00000
     10     -19.0224      2.00000
     11     -19.0159      2.00000
     12     -19.0129      2.00000
     13     -19.0100      2.00000
     14     -19.0084      2.00000
     15     -19.0063      2.00000
     16     -19.0061      2.00000
     17     -18.9997      2.00000
     18     -18.9941      2.00000
     19     -18.6043      2.00000
     20     -18.6027      2.00000
     21     -18.6001      2.00000
     22     -18.5995      2.00000
     23     -18.5614      2.00000
     24     -18.5602      2.00000
     25     -15.4211      2.00000
     26     -15.1838      2.00000
     27     -10.5472      2.00000
     28     -10.4891      2.00000
     29     -10.2369      2.00000
     30      -9.9033      2.00000
     31      -9.7673      2.00000
     32      -9.7669      2.00000
     33      -9.4540      2.00000
     34      -9.4526      2.00000
     35      -9.4365      2.00000
     36      -9.0331      2.00000
     37      -9.0301      2.00000
     38      -8.9230      2.00000
     39      -8.7566      2.00000
     40      -8.6159      2.00000
     41      -8.6114      2.00000
     42      -8.3968      2.00000
     43      -8.3967      2.00000
     44      -8.3537      2.00000
     45      -8.2828      2.00000
     46      -8.2815      2.00000
     47      -8.2604      2.00000
     48      -8.2589      2.00000
     49      -8.1224      2.00000
     50      -8.1205      2.00000
     51      -8.1201      2.00000
     52      -8.1162      2.00000
     53      -8.1112      2.00000
     54      -8.1081      2.00000
     55      -8.1075      2.00000
     56      -8.0423      2.00000
     57      -8.0366      2.00000
     58      -8.0254      2.00000
     59      -8.0214      2.00000
     60      -8.0200      2.00000
     61      -8.0193      2.00000
     62      -8.0181      2.00000
     63      -8.0121      2.00000
     64      -7.8141      2.00000
     65      -7.8111      2.00000
     66      -7.8103      2.00000
     67      -7.8055      2.00000
     68      -7.7884      2.00000
     69      -7.7793      2.00000
     70      -7.6812      2.00000
     71      -7.4356      2.00000
     72      -7.4308      2.00000
     73      -7.3969      2.00000
     74      -7.3963      2.00000
     75      -7.3961      2.00000
     76      -7.3941      2.00000
     77      -7.2024      2.00000
     78      -7.1932      2.00000
     79      -7.1908      2.00000
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    277      -0.0616      2.00000
    278      -0.0613      2.00000
    279       0.0261      2.00000
    280       0.0274      2.00000
    281       0.0305      2.00000
    282       0.0329      2.00000
    283       0.1061      2.00000
    284       0.1076      2.00000
    285       0.1095      2.00000
    286       0.1108      2.00000
    287       0.4328      2.00000
    288       0.4332      2.00000
    289       0.4343      2.00000
    290       0.4352      2.00000
    291       0.6035      2.00000
    292       0.6044      2.00000
    293       0.6054      2.00000
    294       0.6058      2.00000
    295       0.6504      2.00000
    296       0.6551      2.00000
    297       1.7219      2.00100
    298       2.0931      1.99133
    299       2.5037     -0.07091
    300       2.5063     -0.07082
    301       2.7691     -0.00179
    302       2.7703     -0.00174
    303       3.0209     -0.00000
    304       3.0219     -0.00000
    305       3.3162     -0.00000
    306       3.3216     -0.00000
    307       3.3250     -0.00000
    308       3.3265     -0.00000
    309       3.3269     -0.00000
    310       3.3280     -0.00000
    311       3.4235     -0.00000
    312       3.4244     -0.00000
    313       3.4249     -0.00000
    314       3.4254     -0.00000
    315       3.6501     -0.00000
    316       3.6541     -0.00000
    317       3.6692     -0.00000
    318       3.6704     -0.00000
    319       3.6733     -0.00000
    320       3.6739     -0.00000
    321       3.6971     -0.00000
    322       3.7015     -0.00000
    323       3.7063     -0.00000
    324       3.7077     -0.00000
    325       3.7800     -0.00000
    326       3.7836     -0.00000
    327       3.7861     -0.00000
    328       3.7879     -0.00000
    329       4.0688     -0.00000
    330       4.0701     -0.00000
    331       4.0714     -0.00000
    332       4.0724     -0.00000
    333       4.1158     -0.00000
    334       4.1170     -0.00000
    335       4.2117     -0.00000
    336       4.2126     -0.00000
    337       4.2260     -0.00000
    338       4.2275     -0.00000
    339       4.4015     -0.00000
    340       4.4038     -0.00000
    341       4.4054     -0.00000
    342       4.4065     -0.00000
    343       4.4993     -0.00000
    344       4.5008     -0.00000
    345       4.5013     -0.00000
    346       4.5022     -0.00000
    347       4.5023     -0.00000
    348       4.5036     -0.00000
    349       4.5514     -0.00000
    350       4.5527     -0.00000
    351       4.5529     -0.00000
    352       4.5541     -0.00000
    353       4.5871     -0.00000
    354       4.5960     -0.00000
    355       4.8265     -0.00000
    356       4.8268     -0.00000
    357       4.8310     -0.00000
    358       4.8312     -0.00000
    359       4.9604     -0.00000
    360       4.9632     -0.00000
    361       5.0012     -0.00000
    362       5.0014     -0.00000
    363       5.0018     -0.00000
    364       5.0021     -0.00000
    365       5.0083     -0.00000
    366       5.0098     -0.00000
    367       5.1295     -0.00000
    368       5.1320     -0.00000
    369       5.1361     -0.00000
    370       5.1374     -0.00000
    371       5.1530     -0.00000
    372       5.1614     -0.00000
    373       5.3154     -0.00000
    374       5.3235     -0.00000
    375       5.3666     -0.00000
    376       5.3688     -0.00000
    377       5.3689     -0.00000
    378       5.3704     -0.00000
    379       5.4204     -0.00000
    380       5.4217     -0.00000
    381       5.4242     -0.00000
    382       5.4248     -0.00000
    383       5.6544     -0.00000
    384       5.6794     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.415  36.862  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002   0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.001   0.002   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892   0.000   0.000  -0.648  -0.000
  0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23540.87024-33625.45164 23977.45946    58.17665   -42.36027    99.49696
  Hartree 30415.63711-24468.46342 29738.82962    35.82288   -42.62462    70.37009
  E(xc)   -2173.82040 -2177.03873 -2170.77476     0.07973     0.04731     0.07932
  Local  -61380.97534 50587.96624-61054.19447   -91.09567    87.01011  -167.58505
  n-local  2964.22312  2970.95609  2981.89238     0.73445    -0.12864     0.75725
  augment  -398.17738  -385.37714  -397.55248    -0.12520    -0.08709    -0.08601
  Kinetic  6764.24055  6813.10236  6611.57369    -3.54638    -1.59902    -2.95865
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.6510911    -21.9552374    -50.4155581      0.0464728      0.2577724      0.0739146
  in kB       -2.5066340     -9.7386051    -22.3626465      0.0206138      0.1143392      0.0327860
  external PRESSURE =     -11.5359619 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.140E-01 0.275E+02 0.170E+01   0.131E-01 -.274E+02 -.172E+01   -.139E-02 -.543E-01 0.576E-01   0.523E-04 -.677E-03 0.424E-04
   -.110E-01 -.162E+02 0.169E+01   0.143E-01 0.162E+02 -.167E+01   -.369E-02 0.545E-01 -.624E-01   0.845E-04 0.260E-03 0.120E-03
   0.201E-01 0.274E+02 0.162E+01   -.163E-01 -.273E+02 -.157E+01   -.398E-02 -.558E-01 -.768E-01   -.594E-05 -.623E-03 -.398E-04
   0.754E-02 -.166E+02 0.808E+00   -.549E-02 0.166E+02 -.849E+00   -.299E-02 0.568E-01 0.711E-01   0.158E-05 0.355E-03 0.118E-03
   0.143E+01 -.148E+03 -.354E+02   -.143E+01 0.147E+03 0.368E+02   0.171E-01 0.133E+01 -.135E+01   0.499E-04 0.188E-03 0.229E-03
   0.217E+01 0.163E+03 0.578E+02   -.218E+01 -.161E+03 -.592E+02   0.139E-01 -.124E+01 0.140E+01   -.953E-04 0.244E-02 -.146E-02
   0.208E+01 -.142E+03 0.648E+02   -.209E+01 0.141E+03 -.661E+02   0.282E-01 0.135E+01 0.134E+01   -.465E-03 0.871E-03 -.616E-03
   0.233E+01 0.166E+03 -.475E+02   -.236E+01 -.165E+03 0.489E+02   0.433E-01 -.133E+01 -.136E+01   -.152E-03 0.387E-03 0.425E-03
   0.712E-01 0.109E+03 0.676E+01   -.568E-01 -.109E+03 -.722E+01   -.115E-01 0.249E+00 0.454E+00   0.197E-03 -.113E-02 -.381E-03
   0.218E-01 -.101E+03 0.366E+01   -.364E-02 0.101E+03 -.317E+01   -.189E-01 -.268E+00 -.480E+00   0.355E-03 0.232E-02 0.314E-03
   0.447E+00 0.107E+03 0.186E+01   -.416E+00 -.107E+03 -.134E+01   -.283E-01 0.278E+00 -.514E+00   -.373E-03 -.756E-03 -.136E-03
   0.178E+00 -.103E+03 0.490E+01   -.181E+00 0.103E+03 -.544E+01   0.310E-02 -.247E+00 0.514E+00   -.280E-03 0.186E-02 0.216E-03
   -.625E-01 -.590E+02 0.349E+01   0.569E-01 0.589E+02 -.343E+01   0.109E-02 0.859E-01 -.131E-01   0.216E-03 0.138E-02 0.111E-03
   -.897E-01 0.715E+02 0.190E+01   0.785E-01 -.714E+02 -.198E+01   0.443E-02 -.963E-01 0.330E-01   0.165E-03 -.151E-02 0.101E-03
   -.208E-01 -.573E+02 0.358E+01   0.596E-02 0.573E+02 -.359E+01   0.571E-02 0.360E-01 -.369E-01   -.103E-03 0.133E-02 0.770E-04
   -.698E-02 0.720E+02 0.846E+00   -.326E-02 -.719E+02 -.806E+00   0.297E-02 -.698E-01 -.442E-02   -.144E-04 -.159E-02 0.156E-03
   -.120E-01 0.273E+02 -.734E+00   0.139E-01 -.273E+02 0.704E+00   -.361E-02 -.541E-01 0.638E-01   0.705E-04 -.345E-03 -.103E-03
   -.180E-01 -.143E+02 0.254E+00   0.178E-01 0.143E+02 -.224E+00   -.191E-02 0.605E-01 -.620E-01   0.549E-04 0.406E-03 -.162E-04
   -.784E-02 0.274E+02 -.137E+01   0.879E-02 -.273E+02 0.141E+01   -.203E-02 -.530E-01 -.695E-01   0.254E-04 -.348E-03 -.169E-03
   0.148E-01 -.146E+02 0.121E+01   -.111E-01 0.145E+02 -.125E+01   -.365E-02 0.575E-01 0.733E-01   -.224E-04 0.394E-03 0.682E-04
   0.531E+00 -.132E+03 -.575E+02   -.524E+00 0.131E+03 0.588E+02   0.141E-01 0.136E+01 -.133E+01   -.306E-05 0.740E-03 0.463E-03
   0.181E+01 0.149E+03 0.519E+02   -.180E+01 -.148E+03 -.533E+02   0.112E-01 -.136E+01 0.133E+01   -.857E-04 0.705E-03 -.627E-03
   0.217E+01 -.140E+03 0.395E+02   -.215E+01 0.139E+03 -.408E+02   0.174E-05 0.133E+01 0.133E+01   -.870E-04 0.137E-02 -.917E-04
   0.238E+01 0.152E+03 -.466E+02   -.239E+01 -.151E+03 0.480E+02   0.321E-01 -.142E+01 -.137E+01   -.275E-03 0.139E-04 0.185E-03
   0.503E-01 0.105E+03 0.296E+00   -.291E-01 -.105E+03 -.800E+00   -.193E-01 0.252E+00 0.494E+00   0.269E-03 -.127E-02 -.254E-03
   -.265E+00 -.897E+02 -.142E+01   0.281E+00 0.900E+02 0.194E+01   -.133E-01 -.288E+00 -.514E+00   0.189E-03 0.162E-02 0.287E-04
   0.888E-01 0.106E+03 -.562E+01   -.862E-01 -.107E+03 0.614E+01   -.177E-02 0.276E+00 -.508E+00   0.495E-04 -.135E-02 -.131E-03
   0.179E+00 -.915E+02 0.631E+01   -.151E+00 0.917E+02 -.685E+01   -.279E-01 -.249E+00 0.512E+00   -.423E-03 0.137E-02 -.121E-03
   -.943E-01 -.556E+02 -.158E+01   0.908E-01 0.555E+02 0.163E+01   -.224E-02 0.611E-01 0.151E-02   0.197E-03 0.124E-02 -.117E-03
   -.528E-01 0.688E+02 0.401E+00   0.496E-01 -.687E+02 -.440E+00   -.216E-02 -.517E-01 -.333E-02   0.149E-03 -.111E-02 -.133E-03
   -.618E-01 -.566E+02 -.274E+01   0.449E-01 0.566E+02 0.272E+01   0.866E-02 0.161E-01 -.304E-01   -.329E-04 0.134E-02 0.114E-03
   -.739E-01 0.691E+02 0.119E+01   0.501E-01 -.691E+02 -.117E+01   0.997E-02 -.448E-01 0.189E-01   -.546E-04 -.119E-02 -.203E-03
   -.114E-01 0.276E+02 -.103E+01   0.146E-01 -.276E+02 0.100E+01   -.327E-02 -.638E-01 0.721E-01   0.807E-04 -.490E-03 0.700E-04
   -.180E-01 -.160E+02 -.189E+01   0.196E-01 0.159E+02 0.193E+01   -.192E-02 0.572E-01 -.690E-01   0.917E-04 0.472E-03 -.131E-03
   0.843E-02 0.276E+02 -.140E+00   -.667E-02 -.276E+02 0.180E+00   -.306E-02 -.466E-01 -.779E-01   -.598E-05 -.677E-03 0.120E-03
   -.440E-02 -.154E+02 -.211E+01   0.659E-02 0.153E+02 0.207E+01   -.261E-02 0.577E-01 0.762E-01   -.970E-07 0.564E-03 -.118E-03
   0.255E+01 -.160E+03 -.605E+02   -.256E+01 0.158E+03 0.618E+02   0.176E-01 0.142E+01 -.133E+01   -.391E-04 0.920E-03 0.889E-03
   0.251E+01 0.163E+03 0.434E+02   -.252E+01 -.162E+03 -.447E+02   0.224E-01 -.140E+01 0.137E+01   0.543E-04 0.914E-03 -.187E-02
   0.289E+01 -.162E+03 0.503E+02   -.286E+01 0.161E+03 -.516E+02   -.111E-01 0.138E+01 0.134E+01   -.893E-04 0.182E-02 0.605E-03
   0.256E+01 0.158E+03 -.602E+02   -.253E+01 -.157E+03 0.615E+02   -.236E-01 -.136E+01 -.133E+01   0.125E-03 -.958E-03 -.452E-03
   0.224E+00 0.112E+03 -.185E+00   -.197E+00 -.112E+03 -.310E+00   -.285E-01 0.262E+00 0.495E+00   0.276E-03 -.823E-03 0.307E-03
   0.308E-01 -.995E+02 -.884E+01   -.179E-01 0.998E+02 0.935E+01   -.178E-01 -.273E+00 -.503E+00   0.227E-03 0.138E-02 -.124E-03
   0.231E+00 0.112E+03 -.254E+01   -.217E+00 -.113E+03 0.305E+01   -.120E-01 0.280E+00 -.486E+00   -.165E-03 -.693E-03 0.790E-03
   0.622E-01 -.964E+02 -.518E+01   -.573E-01 0.967E+02 0.463E+01   -.407E-02 -.260E+00 0.547E+00   -.125E-03 0.132E-02 -.335E-03
   -.814E-01 -.612E+02 -.238E+01   0.679E-01 0.611E+02 0.240E+01   0.814E-02 0.469E-01 0.286E-01   0.193E-03 0.122E-02 -.236E-03
   -.668E-01 0.711E+02 -.199E+01   0.532E-01 -.711E+02 0.195E+01   0.803E-02 -.517E-01 -.107E-01   0.189E-03 -.952E-03 0.200E-03
   -.417E-03 -.617E+02 -.168E+00   -.901E-03 0.617E+02 0.150E+00   -.176E-02 0.465E-01 -.344E-01   -.591E-04 0.130E-02 0.123E-03
   -.248E-01 0.704E+02 -.249E+01   0.211E-01 -.703E+02 0.252E+01   0.134E-02 -.720E-01 0.129E-01   0.541E-04 -.107E-02 -.200E-03
   0.123E-01 0.274E+02 0.168E+01   -.105E-01 -.274E+02 -.172E+01   -.281E-02 -.424E-01 0.705E-01   -.575E-04 -.713E-03 0.500E-04
   0.154E-01 -.162E+02 0.172E+01   -.148E-01 0.162E+02 -.167E+01   -.153E-02 0.584E-01 -.721E-01   -.801E-04 0.341E-03 0.108E-03
   -.186E-01 0.274E+02 0.161E+01   0.184E-01 -.273E+02 -.157E+01   -.120E-02 -.515E-01 -.755E-01   0.126E-04 -.541E-03 -.335E-05
   -.571E-02 -.166E+02 0.810E+00   0.554E-02 0.165E+02 -.849E+00   -.149E-02 0.630E-01 0.687E-01   -.427E-05 0.206E-03 0.122E-03
   0.343E+01 -.149E+03 -.371E+02   -.348E+01 0.148E+03 0.384E+02   0.609E-01 0.138E+01 -.129E+01   -.379E-04 0.134E-02 -.136E-03
   0.290E+01 0.163E+03 0.592E+02   -.292E+01 -.162E+03 -.605E+02   0.250E-01 -.135E+01 0.130E+01   -.195E-03 0.112E-02 -.115E-02
   0.414E+01 -.139E+03 0.656E+02   -.408E+01 0.138E+03 -.670E+02   -.602E-01 0.140E+01 0.139E+01   0.312E-03 0.769E-03 -.586E-03
   0.332E+01 0.166E+03 -.473E+02   -.325E+01 -.164E+03 0.487E+02   -.571E-01 -.134E+01 -.134E+01   -.302E-04 0.957E-03 0.772E-03
   0.410E+00 0.109E+03 0.630E+01   -.382E+00 -.109E+03 -.684E+01   -.309E-01 0.268E+00 0.524E+00   -.274E-03 -.424E-03 -.636E-03
   0.396E+00 -.101E+03 0.378E+01   -.367E+00 0.101E+03 -.323E+01   -.407E-01 -.273E+00 -.543E+00   -.272E-03 0.154E-02 0.267E-03
   0.241E+00 0.106E+03 0.182E+01   -.211E+00 -.107E+03 -.131E+01   -.390E-01 0.279E+00 -.507E+00   0.435E-03 -.954E-03 0.449E-04
   0.194E+00 -.103E+03 0.504E+01   -.171E+00 0.103E+03 -.557E+01   -.291E-01 -.244E+00 0.526E+00   0.245E-03 0.213E-02 0.104E-03
   0.701E-01 -.589E+02 0.339E+01   -.718E-01 0.588E+02 -.337E+01   -.744E-03 0.518E-01 0.220E-01   -.181E-03 0.131E-02 -.801E-04
   -.230E-01 0.713E+02 0.215E+01   0.534E-02 -.712E+02 -.216E+01   0.770E-02 -.319E-01 -.289E-01   -.182E-03 -.151E-02 0.148E-03
   -.221E-01 -.572E+02 0.357E+01   0.132E-01 0.571E+02 -.359E+01   0.530E-02 0.474E-01 -.244E-01   0.966E-04 0.114E-02 0.490E-04
   -.417E-01 0.719E+02 0.774E+00   0.417E-01 -.718E+02 -.750E+00   -.341E-02 -.512E-01 0.144E-01   0.280E-04 -.142E-02 0.282E-03
   0.139E-01 0.273E+02 -.745E+00   -.139E-01 -.273E+02 0.710E+00   -.183E-02 -.636E-01 0.659E-01   -.647E-04 -.408E-03 -.765E-04
   0.179E-01 -.143E+02 0.263E+00   -.172E-01 0.143E+02 -.219E+00   -.188E-02 0.498E-01 -.697E-01   -.574E-04 0.346E-03 -.619E-05
   0.113E-01 0.274E+02 -.137E+01   -.841E-02 -.273E+02 0.141E+01   -.398E-02 -.578E-01 -.667E-01   -.270E-04 -.257E-03 -.180E-03
   -.102E-01 -.145E+02 0.122E+01   0.117E-01 0.145E+02 -.125E+01   -.200E-02 0.607E-01 0.697E-01   0.268E-04 0.278E-03 0.477E-04
   0.494E+01 -.134E+03 -.577E+02   -.494E+01 0.133E+03 0.590E+02   0.201E-01 0.136E+01 -.130E+01   0.217E-05 0.203E-02 -.243E-03
   0.316E+01 0.151E+03 0.523E+02   -.318E+01 -.149E+03 -.536E+02   0.223E-01 -.137E+01 0.132E+01   0.789E-05 0.548E-04 -.187E-03
   0.378E+01 -.136E+03 0.382E+02   -.377E+01 0.134E+03 -.395E+02   -.138E-02 0.134E+01 0.134E+01   0.971E-04 0.179E-02 0.941E-04
   0.342E+01 0.151E+03 -.466E+02   -.341E+01 -.149E+03 0.480E+02   -.123E-01 -.139E+01 -.133E+01   0.235E-03 -.519E-03 -.182E-03
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 -----------------------------------------------------------------------------------------------
   0.457E+03 0.322E+00 -.141E+01   -.668E-12 -.224E-11 -.412E-12   -.457E+03 -.155E+00 0.144E+01   -.478E-02 0.335E-01 0.134E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.002250     -0.006857      0.038410
      0.00000     12.39458      3.05075        -0.000270      0.015066     -0.037204
      1.93346     10.46111      5.78509        -0.000204     -0.012023     -0.032984
      1.93346     12.39458      1.68358        -0.000921      0.015187      0.030222
      0.01776     18.25062      4.40572         0.015315     -0.024497      0.003834
      0.01549      4.59491      3.05661         0.008032      0.049547     -0.011560
      1.95105     18.24250      5.79325         0.016936      0.005617      0.014127
      1.94973      4.60399      1.67067         0.010425      0.016823     -0.004687
     -0.00662      6.58190      4.40058         0.003101     -0.020918     -0.002308
     -0.00117     16.26708      3.06218        -0.000397      0.023004      0.012034
      1.92497      6.58964      5.79654         0.003073     -0.022886      0.011775
      1.93263     16.26491      1.67177         0.000433      0.025777     -0.022383
      0.00000     14.32804      4.41792        -0.004258     -0.010478      0.039738
      0.00000      8.52765      3.05075        -0.006511      0.002831     -0.043817
      1.93346     14.32804      5.78509        -0.009209     -0.035956     -0.046698
      1.93346      8.52765      1.68358        -0.007273      0.024461      0.035929
      0.00000     10.46111      9.88659        -0.001615     -0.014583      0.034185
      0.00000     12.39458      8.51942        -0.002058      0.015639     -0.032888
      1.93346     10.46111     11.25376        -0.001026     -0.015723     -0.027609
      1.93346     12.39458      7.15225         0.000069      0.014318      0.030257
      0.01253     18.25340      9.87166         0.021038     -0.027582      0.003155
      0.01751      4.60619      8.53212         0.016497      0.008000     -0.002832
      1.94687     18.24636     11.25830         0.011607     -0.022410      0.008224
      1.95036      4.60987      7.14382         0.015163      0.008224     -0.019451
     -0.00305      6.58951      9.87334         0.002254     -0.030426     -0.010837
     -0.00245     16.26800      8.53433         0.002728      0.011688      0.000261
      1.93146      6.59021     11.26325         0.000849     -0.026427      0.020740
      1.93059     16.26339      7.14214        -0.000877      0.030447     -0.024295
      0.00000     14.32804      9.88659        -0.005494     -0.025432      0.049491
      0.00000      8.52765      8.51942        -0.005265      0.030390     -0.043029
      1.93346     14.32804     11.25376        -0.008289     -0.042138     -0.048756
      1.93346      8.52765      7.15225        -0.013881      0.033148      0.038367
      0.00000     10.46111     15.35526         0.000018     -0.015309      0.043727
      0.00000     12.39458     13.98809        -0.000215      0.015979     -0.036151
      1.93346     10.46111      0.31642        -0.001287     -0.006991     -0.038148
      1.93346     12.39458     12.62092        -0.000407      0.013052      0.038517
      0.01532     18.24761     15.33670         0.013327     -0.022209      0.017070
      0.02075      4.60182     14.00018         0.011835      0.031509     -0.002050
      1.94835     18.24382      0.32213         0.012381     -0.012521      0.002748
      1.95312      4.60954     12.60912         0.013907      0.010808     -0.003454
     -0.00347      6.58708     15.33993        -0.001751     -0.019444      0.000486
     -0.00314     16.26313     13.99807        -0.004651      0.029388      0.012280
      1.92825      6.58834      0.32791         0.002546     -0.024265      0.021992
      1.92815     16.26658     12.60428         0.000695      0.011557     -0.004420
      0.00000     14.32804     15.35526        -0.005114     -0.037856      0.056817
      0.00000      8.52765     13.98809        -0.005347      0.024965     -0.051803
      1.93346     14.32804      0.31642        -0.003121     -0.026828     -0.052905
      1.93346      8.52765     12.62092        -0.002337      0.023228      0.045999
      3.86693     10.46111      4.41792        -0.001048     -0.001717      0.027200
      3.86693     12.39458      3.05075        -0.000987      0.013581     -0.028402
      5.80039     10.46111      5.78509        -0.001368     -0.012195     -0.035166
      5.80039     12.39458      1.68358        -0.001643      0.014779      0.029368
      3.88621     18.24607      4.40667         0.011383     -0.018401     -0.003702
      3.88346      4.61020      3.06035         0.006197      0.008312      0.001847
      5.82084     18.24637      5.79585         0.005839     -0.017005     -0.008508
      5.81644      4.61033      1.66932         0.009383      0.013894      0.014601
      3.86015      6.59083      4.40640        -0.003372     -0.023567     -0.017186
      3.86827     16.26468      3.06247        -0.012214      0.024767      0.008645
      5.79610      6.59068      5.79555        -0.008458     -0.031883      0.006162
      5.80060     16.26435      1.66946        -0.005572      0.029907     -0.008788
      3.86693     14.32804      4.41792        -0.002558     -0.025750      0.039067
      3.86693      8.52765      3.05075        -0.010088      0.036560     -0.042465
      5.80039     14.32804      5.78509        -0.003454     -0.033728     -0.050127
      5.80039      8.52765      1.68358        -0.003314      0.036080      0.038951
      3.86693     10.46111      9.88659        -0.001892     -0.014211      0.029821
      3.86693     12.39458      8.51942        -0.001293      0.011905     -0.026359
      5.80039     10.46111     11.25376        -0.001150     -0.015714     -0.027529
      5.80039     12.39458      7.15225        -0.000472      0.015287      0.033161
      3.88179     18.23989      9.87413         0.013169     -0.010773      0.001509
      3.88926      4.60496      8.52703         0.001869      0.011929      0.003802
      5.81504     18.24152     11.26199         0.005728     -0.005888     -0.006628
      5.82245      4.60720      7.13664         0.006652      0.026906      0.014594
      3.86736      6.58761      9.87227        -0.009039     -0.026843     -0.014843
      3.86523     16.26136      8.53085        -0.007450      0.026889      0.009815
      5.79944      6.59009     11.26677        -0.004311     -0.029920      0.012089
      5.79926     16.26430      7.14125        -0.002331      0.033235     -0.016529
      3.86693     14.32804      9.88659        -0.004542     -0.055016      0.052093
      3.86693      8.52765      8.51942        -0.000223      0.020391     -0.037514
      5.80039     14.32804     11.25376        -0.006953     -0.047041     -0.048794
      5.80039      8.52765      7.15225        -0.004157      0.037550      0.040319
      3.86693     10.46111     15.35526        -0.000819     -0.013233      0.039063
      3.86693     12.39458     13.98809        -0.000717      0.015587     -0.032366
      5.80039     10.46111      0.31642        -0.002973     -0.005216     -0.036276
      5.80039     12.39458     12.62092        -0.002059      0.012124      0.037875
      3.88377     18.24538     15.34200         0.013033     -0.014888      0.006660
      3.88600      4.60932     13.99616         0.011147      0.017320      0.006225
      5.81888     18.24565      0.32496         0.007437     -0.022010     -0.013122
      5.82266      4.60820     12.61096         0.005698      0.011671     -0.000059
      3.86219      6.59017     15.34223         0.000871     -0.029728     -0.006838
      3.86183     16.26362     13.99807        -0.002041      0.029444      0.014170
      5.79714      6.59198      0.32541        -0.004390     -0.035415      0.021661
      5.79649     16.26274     12.60916        -0.002156      0.030358     -0.016778
      3.86693     14.32804     15.35526        -0.011324     -0.037356      0.050677
      3.86693      8.52765     13.98809        -0.009324      0.037807     -0.048979
      5.80039     14.32804      0.31642        -0.002284     -0.032718     -0.062975
      5.80039      8.52765     12.62092        -0.004155      0.031484      0.056696
      7.32957     24.94381      8.62241         0.090627     -0.003375      0.034065
      0.09493      3.27860      4.11706         0.029954      0.040082      0.023725
      2.03230      3.30039      0.59338        -0.001502      0.004672     -0.002471
      0.09644      3.30148      9.60814         0.003373      0.014084     -0.004261
      2.03302      3.31073      6.05928        -0.003448     -0.008786      0.006409
      0.10280      3.29912     15.07938         0.014024      0.012463     -0.030005
      2.03524      3.30690     11.53071        -0.003653     -0.006677      0.002680
      3.96485      3.31082      4.14284         0.001048     -0.008339     -0.026634
      5.90123      3.30713      0.59196        -0.021577     -0.017239     -0.004317
      3.96705      3.30493      9.60979         0.016689      0.010345     -0.031932
      5.91212      3.30947      6.05309        -0.016377     -0.027244      0.031766
      3.96160      3.30605     15.07424         0.032672      0.006074     -0.024153
      5.90506      3.30970     11.52787        -0.010705     -0.017829      0.011963
      0.09777     19.56134      3.33789         0.019318     -0.024121     -0.017216
      2.03619     19.54671      6.86993        -0.003442      0.001275      0.003636
      0.09555     19.55883      8.79759         0.014160     -0.018219      0.010267
      2.03627     19.54597     12.33908        -0.010175      0.007946      0.002339
      0.10139     19.54833     14.25623         0.006862      0.004656      0.014465
      2.03241     19.54520      1.40223         0.000320      0.010970      0.007935
      3.96330     19.54290      3.32133         0.013253      0.006131      0.023932
      5.91197     19.55046      6.87411        -0.029306      0.014903     -0.013260
      3.96676     19.54009      8.79348         0.013807      0.009145      0.008503
      5.89889     19.54820     12.33550        -0.006355      0.017167      0.002406
      3.96679     19.54583     14.26105         0.015163     -0.000440      0.024121
      5.90623     19.54240      1.40883        -0.001753      0.033103     -0.016963
      7.07837      3.20893      4.77709        -0.014799      0.004568      0.002494
      1.27369      3.22176     -0.05784         0.016660      0.008636      0.009854
      7.07332      3.22787     10.26183         0.007254      0.009968     -0.004498
      1.27625      3.22502      5.41001        -0.018453      0.003264      0.000982
      7.08049      3.22241     15.73195        -0.031727      0.011787      0.004500
      1.27450      3.22666     10.88379         0.000188      0.001586     -0.009020
      3.20249      3.23698      4.78891         0.009581     -0.003233      0.019500
      5.13947      3.22410     -0.05336         0.009168      0.007526     -0.012845
      3.20640      3.23242     10.25774        -0.006536     -0.006460      0.018975
      5.14458      3.21650      5.41632         0.004218      0.033977     -0.023168
      3.20286      3.23196     15.72358        -0.015820     -0.005533      0.024730
      5.14348      3.22911     10.88155        -0.005217      0.008071     -0.008087
      7.07945     19.63223      2.67935        -0.009779     -0.006768      0.004691
      1.27726     19.63423      7.51740         0.003439     -0.007531     -0.000864
      7.08089     19.62776      8.13388        -0.013579     -0.007682      0.011510
      1.27759     19.62360     12.98961         0.003246     -0.001246     -0.000748
      7.07847     19.63051     13.60494        -0.018499     -0.019246     -0.003502
      1.27791     19.62626      2.05576        -0.017333     -0.004252     -0.004127
      3.20432     19.61266      2.67058        -0.000151      0.006899     -0.012393
      5.15274     19.63187      7.52258        -0.019870     -0.021100      0.007029
      3.20575     19.61660      8.14622         0.006806      0.008619     -0.022990
      5.14080     19.62673     12.98604         0.002818     -0.007280      0.007748
      3.20841     19.62069     13.61104        -0.014715     -0.000019     -0.022561
      5.14408     19.62747      2.05352        -0.005937     -0.019441      0.013129
      6.57523     27.03461     10.36849         0.030230     -0.005899      0.007049
      5.50038     26.17771     11.49591        -0.031864      0.002678     -0.015790
      7.25949     26.21680     11.79524        -0.019870     -0.033134      0.032168
      7.07032     23.45957     11.69073        -0.021358      0.031447      0.026602
      5.33515     23.77930     11.42099        -0.029572     -0.002709     -0.020701
      6.26541     22.85598     10.22064         0.034437     -0.004855      0.001725
      6.31960     27.16061      7.20378         0.027614      0.006383     -0.002672
      6.59611     26.44517      5.59546        -0.040484     -0.027863     -0.001645
      4.96833     26.39900      6.32954         0.019706     -0.000817      0.035559
      4.80673     23.96188      6.25268         0.027631     -0.007499      0.035718
      6.41691     23.74750      5.50925        -0.036833      0.033903      0.004545
      6.04227     22.97442      7.06947         0.029467     -0.013741     -0.003325
      0.46835     26.16032      8.59290        -0.026165     -0.029418      0.001207
      0.31268     23.63453      8.50343        -0.025731      0.020772      0.004804
      6.63019     24.93346     10.20510         0.007903      0.004564     -0.022040
      6.36432     25.05387      7.19510        -0.011590      0.010531     -0.005653
      6.48849     26.13968     11.00201         0.021392      0.002352     -0.007123
      6.31575     23.70656     10.91589         0.021433     -0.013908      0.010851
      6.04989     26.31696      6.55276        -0.021721      0.010734     -0.060637
      5.88917     23.88677      6.47557        -0.035039     -0.013825     -0.074232
 -----------------------------------------------------------------------------------
    total drift:                               -0.003028      0.200480      0.046182


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6862839511 eV

  energy  without entropy=     -902.7761814196  energy(sigma->0) =     -902.71624977
 
 d Force = 0.4647153E-02[ 0.275E-02, 0.654E-02]  d Energy = 0.4674932E-02-0.278E-04
 d Force =-0.1832796E+02[-0.183E+02,-0.183E+02]  d Ewald  =-0.1832797E+02 0.905E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.004675  1 .order   -0.004647   -0.006541   -0.002754
  (g-gl).g = 0.149E-01      g.g   = 0.152E-01  gl.gl    = 0.199E-01
 g(Force)  = 0.152E-01   g(Stress)= 0.000E+00 ortho     = 0.111E-03
 gamma     =   0.74955
 trial     =   0.42734
 opt step  =   0.73807  (harmonic =   0.73807) maximal distance =0.00704768
 next E    =  -902.687257   (d E  =  -0.00565)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2068237E-03  (-0.4281943E-01)
 number of electron     595.9999838 magnetization 
 augmentation part       -4.7146490 magnetization 

  free energy =  -0.902686068527E+03  energy without entropy=  -0.902775587453E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1357975E-02  (-0.1515824E-02)
 number of electron     595.9999838 magnetization 
 augmentation part       -4.7161436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8529
  0.8529

  free energy =  -0.902687426501E+03  energy without entropy=  -0.902777866881E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.7840119E-04  (-0.3600956E-04)
 number of electron     595.9999838 magnetization 
 augmentation part       -4.7171313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1209
  1.1209  1.1209

  free energy =  -0.902687348100E+03  energy without entropy=  -0.902776587790E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.2668677E-04  (-0.1917702E-04)
 number of electron     595.9999838 magnetization 
 augmentation part       -4.7143600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0830
  1.7752  1.1110  0.3629

  free energy =  -0.902687374787E+03  energy without entropy=  -0.902779730600E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.5704824E-04  (-0.2104870E-04)
 number of electron     595.9999838 magnetization 
 augmentation part       -4.7140191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0103
  1.9565  0.9869  0.7521  0.3457

  free energy =  -0.902687317739E+03  energy without entropy=  -0.902777165007E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.3175999E-05  (-0.4095074E-05)
 number of electron     595.9999838 magnetization 
 augmentation part       -4.7140191 magnetization 

  free energy =  -0.902687320915E+03  energy without entropy=  -0.902777285906E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6417       2 -87.6412       3 -87.6382       4 -87.6385       5 -88.0170
       6 -88.0156       7 -88.0148       8 -88.0164       9 -87.6289      10 -87.6263
      11 -87.6232      12 -87.6250      13 -87.6501      14 -87.6515      15 -87.6455
      16 -87.6469      17 -87.6392      18 -87.6395      19 -87.6376      20 -87.6375
      21 -88.0147      22 -88.0214      23 -88.0139      24 -88.0241      25 -87.6254
      26 -87.6232      27 -87.6257      28 -87.6217      29 -87.6481      30 -87.6478
      31 -87.6445      32 -87.6471      33 -87.6396      34 -87.6389      35 -87.6379
      36 -87.6379      37 -88.0237      38 -88.0251      39 -88.0211      40 -88.0176
      41 -87.6237      42 -87.6228      43 -87.6240      44 -87.6225      45 -87.6478
      46 -87.6484      47 -87.6463      48 -87.6470      49 -87.6376      50 -87.6381
      51 -87.6380      52 -87.6390      53 -88.0182      54 -88.0142      55 -88.0266
      56 -88.0135      57 -87.6216      58 -87.6237      59 -87.6230      60 -87.6226
      61 -87.6466      62 -87.6452      63 -87.6472      64 -87.6466      65 -87.6386
      66 -87.6371      67 -87.6381      68 -87.6380      69 -88.0075      70 -88.0243
      71 -88.0139      72 -88.0240      73 -87.6280      74 -87.6182      75 -87.6252
      76 -87.6254      77 -87.6442      78 -87.6489      79 -87.6450      80 -87.6471
      81 -87.6375      82 -87.6373      83 -87.6378      84 -87.6377      85 -88.0169
      86 -88.0146      87 -88.0217      88 -88.0220      89 -87.6219      90 -87.6243
      91 -87.6216      92 -87.6216      93 -87.6472      94 -87.6457      95 -87.6465
      96 -87.6469      97 -86.2359      98 -74.8107      99 -74.8120     100 -74.8134
     101 -74.8314     102 -74.8260     103 -74.8245     104 -74.8018     105 -74.8259
     106 -74.8195     107 -74.8316     108 -74.8082     109 -74.8312     110 -74.8175
     111 -74.8126     112 -74.8023     113 -74.8159     114 -74.8299     115 -74.8324
     116 -74.8137     117 -74.8468     118 -74.8077     119 -74.8229     120 -74.8166
     121 -74.8269     122 -38.2085     123 -38.2106     124 -38.2024     125 -38.2550
     126 -38.2055     127 -38.2174     128 -38.2071     129 -38.2229     130 -38.2038
     131 -38.2306     132 -38.1983     133 -38.2158     134 -38.2064     135 -38.2173
     136 -38.1868     137 -38.2056     138 -38.2146     139 -38.2330     140 -38.2015
     141 -38.2372     142 -38.2015     143 -38.2118     144 -38.2020     145 -38.2125
     146 -35.0230     147 -34.7936     148 -34.6825     149 -34.6756     150 -34.7939
     151 -35.0070     152 -35.0189     153 -34.6665     154 -34.7578     155 -34.7512
     156 -34.6602     157 -35.0144     158 -33.4404     159 -33.4354     160 -65.9887
     161 -66.0139     162 -52.1135     163 -52.1112     164 -52.1187     165 -52.1158
 
 
 
 E-fermi :   2.2591     XC(G=0):  -6.8081     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5020      2.00000
      2     -19.5015      2.00000
      3     -19.4734      2.00000
      4     -19.4729      2.00000
      5     -19.4704      2.00000
      6     -19.4700      2.00000
      7     -19.0295      2.00000
      8     -19.0265      2.00000
      9     -19.0251      2.00000
     10     -19.0243      2.00000
     11     -19.0163      2.00000
     12     -19.0151      2.00000
     13     -19.0150      2.00000
     14     -19.0100      2.00000
     15     -19.0097      2.00000
     16     -19.0085      2.00000
     17     -19.0026      2.00000
     18     -18.9977      2.00000
     19     -18.6084      2.00000
     20     -18.6077      2.00000
     21     -18.6044      2.00000
     22     -18.6040      2.00000
     23     -18.5653      2.00000
     24     -18.5649      2.00000
     25     -15.4283      2.00000
     26     -15.1899      2.00000
     27     -10.5576      2.00000
     28     -10.4997      2.00000
     29     -10.2354      2.00000
     30      -9.9026      2.00000
     31      -9.7658      2.00000
     32      -9.7654      2.00000
     33      -9.4532      2.00000
     34      -9.4522      2.00000
     35      -9.4369      2.00000
     36      -9.0332      2.00000
     37      -9.0312      2.00000
     38      -8.9241      2.00000
     39      -8.7572      2.00000
     40      -8.6169      2.00000
     41      -8.6134      2.00000
     42      -8.3952      2.00000
     43      -8.3951      2.00000
     44      -8.3550      2.00000
     45      -8.2838      2.00000
     46      -8.2828      2.00000
     47      -8.2593      2.00000
     48      -8.2577      2.00000
     49      -8.1225      2.00000
     50      -8.1206      2.00000
     51      -8.1196      2.00000
     52      -8.1166      2.00000
     53      -8.1142      2.00000
     54      -8.1066      2.00000
     55      -8.1062      2.00000
     56      -8.0433      2.00000
     57      -8.0369      2.00000
     58      -8.0274      2.00000
     59      -8.0236      2.00000
     60      -8.0210      2.00000
     61      -8.0188      2.00000
     62      -8.0178      2.00000
     63      -8.0149      2.00000
     64      -7.8152      2.00000
     65      -7.8122      2.00000
     66      -7.8109      2.00000
     67      -7.8070      2.00000
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    265      -0.5020      2.00000
    266      -0.5017      2.00000
    267      -0.3786      2.00000
    268      -0.3752      2.00000
    269      -0.2537      2.00000
    270      -0.2524      2.00000
    271      -0.2514      2.00000
    272      -0.2509      2.00000
    273      -0.1537      2.00000
    274      -0.1529      2.00000
    275      -0.0912      2.00000
    276      -0.0886      2.00000
    277      -0.0602      2.00000
    278      -0.0601      2.00000
    279       0.0270      2.00000
    280       0.0288      2.00000
    281       0.0321      2.00000
    282       0.0340      2.00000
    283       0.1070      2.00000
    284       0.1092      2.00000
    285       0.1105      2.00000
    286       0.1118      2.00000
    287       0.4339      2.00000
    288       0.4346      2.00000
    289       0.4354      2.00000
    290       0.4365      2.00000
    291       0.6050      2.00000
    292       0.6060      2.00000
    293       0.6069      2.00000
    294       0.6072      2.00000
    295       0.6528      2.00000
    296       0.6569      2.00000
    297       1.7233      2.00100
    298       2.0947      1.99099
    299       2.5045     -0.07091
    300       2.5075     -0.07083
    301       2.7706     -0.00179
    302       2.7718     -0.00174
    303       3.0212     -0.00000
    304       3.0228     -0.00000
    305       3.3186     -0.00000
    306       3.3237     -0.00000
    307       3.3264     -0.00000
    308       3.3277     -0.00000
    309       3.3280     -0.00000
    310       3.3292     -0.00000
    311       3.4253     -0.00000
    312       3.4262     -0.00000
    313       3.4268     -0.00000
    314       3.4272     -0.00000
    315       3.6517     -0.00000
    316       3.6557     -0.00000
    317       3.6711     -0.00000
    318       3.6721     -0.00000
    319       3.6753     -0.00000
    320       3.6755     -0.00000
    321       3.6992     -0.00000
    322       3.7038     -0.00000
    323       3.7086     -0.00000
    324       3.7098     -0.00000
    325       3.7811     -0.00000
    326       3.7847     -0.00000
    327       3.7864     -0.00000
    328       3.7887     -0.00000
    329       4.0703     -0.00000
    330       4.0714     -0.00000
    331       4.0730     -0.00000
    332       4.0741     -0.00000
    333       4.1170     -0.00000
    334       4.1177     -0.00000
    335       4.2133     -0.00000
    336       4.2143     -0.00000
    337       4.2275     -0.00000
    338       4.2290     -0.00000
    339       4.4034     -0.00000
    340       4.4055     -0.00000
    341       4.4069     -0.00000
    342       4.4079     -0.00000
    343       4.5010     -0.00000
    344       4.5021     -0.00000
    345       4.5029     -0.00000
    346       4.5033     -0.00000
    347       4.5036     -0.00000
    348       4.5054     -0.00000
    349       4.5531     -0.00000
    350       4.5542     -0.00000
    351       4.5546     -0.00000
    352       4.5553     -0.00000
    353       4.5902     -0.00000
    354       4.5986     -0.00000
    355       4.8290     -0.00000
    356       4.8291     -0.00000
    357       4.8327     -0.00000
    358       4.8329     -0.00000
    359       4.9613     -0.00000
    360       4.9642     -0.00000
    361       5.0026     -0.00000
    362       5.0031     -0.00000
    363       5.0033     -0.00000
    364       5.0036     -0.00000
    365       5.0098     -0.00000
    366       5.0115     -0.00000
    367       5.1321     -0.00000
    368       5.1344     -0.00000
    369       5.1382     -0.00000
    370       5.1396     -0.00000
    371       5.1553     -0.00000
    372       5.1636     -0.00000
    373       5.3175     -0.00000
    374       5.3254     -0.00000
    375       5.3686     -0.00000
    376       5.3706     -0.00000
    377       5.3714     -0.00000
    378       5.3727     -0.00000
    379       5.4219     -0.00000
    380       5.4230     -0.00000
    381       5.4253     -0.00000
    382       5.4262     -0.00000
    383       5.6558     -0.00000
    384       5.6816     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.415  36.862  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002   0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.001   0.002   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892   0.000   0.000  -0.648  -0.000
  0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23549.71843-33636.80423 23993.29951    58.35727   -42.89171    99.89974
  Hartree 30425.91668-24480.57552 29753.77702    35.91435   -42.76607    70.52132
  E(xc)   -2173.93447 -2177.12466 -2170.86548     0.07926     0.04703     0.08067
  Local  -61400.55992 50611.51223-61084.69272   -91.37313    87.61958  -168.02162
  n-local  2964.39947  2970.87451  2981.90670     0.74680    -0.15098     0.71952
  augment  -398.15195  -385.36397  -397.57016    -0.12486    -0.08254    -0.08654
  Kinetic  6764.89031  6813.74360  6611.71098    -3.54619    -1.58176    -2.95052
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.3704376    -21.3870424    -50.0831303      0.0534849      0.1935437      0.1625836
  in kB       -2.3821455     -9.4865729    -22.2151927      0.0237241      0.0858495      0.0721166
  external PRESSURE =     -11.3613037 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.111E-01 0.275E+02 0.170E+01   0.101E-01 -.274E+02 -.172E+01   -.128E-02 -.539E-01 0.578E-01   0.435E-04 -.444E-03 0.659E-04
   -.750E-02 -.162E+02 0.169E+01   0.106E-01 0.162E+02 -.167E+01   -.348E-02 0.544E-01 -.625E-01   0.667E-04 0.106E-03 0.947E-04
   0.202E-01 0.274E+02 0.161E+01   -.166E-01 -.273E+02 -.157E+01   -.382E-02 -.558E-01 -.762E-01   -.154E-05 -.390E-03 -.116E-04
   0.805E-02 -.166E+02 0.811E+00   -.618E-02 0.166E+02 -.851E+00   -.283E-02 0.569E-01 0.707E-01   0.737E-05 0.179E-03 0.978E-04
   0.142E+01 -.148E+03 -.356E+02   -.142E+01 0.147E+03 0.369E+02   0.126E-01 0.131E+01 -.133E+01   0.609E-04 -.286E-03 0.175E-03
   0.216E+01 0.163E+03 0.579E+02   -.217E+01 -.162E+03 -.593E+02   0.982E-02 -.124E+01 0.138E+01   -.105E-03 0.256E-02 -.126E-02
   0.206E+01 -.142E+03 0.647E+02   -.206E+01 0.141E+03 -.661E+02   0.276E-01 0.133E+01 0.135E+01   -.359E-03 0.309E-03 -.605E-03
   0.232E+01 0.167E+03 -.474E+02   -.235E+01 -.165E+03 0.488E+02   0.387E-01 -.135E+01 -.139E+01   -.948E-04 0.638E-03 0.242E-03
   0.934E-01 0.109E+03 0.674E+01   -.781E-01 -.109E+03 -.720E+01   -.147E-01 0.263E+00 0.454E+00   0.154E-03 -.540E-03 -.352E-03
   0.565E-01 -.101E+03 0.368E+01   -.356E-01 0.101E+03 -.319E+01   -.275E-01 -.290E+00 -.479E+00   0.279E-03 0.150E-02 0.278E-03
   0.413E+00 0.107E+03 0.185E+01   -.382E+00 -.107E+03 -.132E+01   -.267E-01 0.274E+00 -.511E+00   -.323E-03 -.196E-03 -.150E-03
   0.148E+00 -.103E+03 0.492E+01   -.151E+00 0.103E+03 -.546E+01   0.835E-02 -.250E+00 0.512E+00   -.235E-03 0.113E-02 0.169E-03
   -.481E-01 -.590E+02 0.350E+01   0.431E-01 0.589E+02 -.345E+01   0.847E-03 0.930E-01 -.188E-01   0.172E-03 0.844E-03 0.950E-04
   -.787E-01 0.715E+02 0.190E+01   0.676E-01 -.713E+02 -.198E+01   0.456E-02 -.989E-01 0.355E-01   0.125E-03 -.991E-03 0.899E-04
   -.256E-01 -.573E+02 0.358E+01   0.994E-02 0.572E+02 -.359E+01   0.627E-02 0.342E-01 -.374E-01   -.802E-04 0.764E-03 0.402E-04
   -.577E-02 0.719E+02 0.843E+00   -.458E-02 -.718E+02 -.804E+00   0.303E-02 -.629E-01 -.334E-03   -.641E-05 -.101E-02 0.148E-03
   -.943E-02 0.273E+02 -.737E+00   0.113E-01 -.273E+02 0.707E+00   -.361E-02 -.544E-01 0.641E-01   0.560E-04 -.138E-03 -.806E-04
   -.152E-01 -.143E+02 0.252E+00   0.149E-01 0.143E+02 -.222E+00   -.182E-02 0.602E-01 -.622E-01   0.462E-04 0.168E-03 -.543E-05
   -.698E-02 0.274E+02 -.137E+01   0.774E-02 -.273E+02 0.141E+01   -.184E-02 -.531E-01 -.697E-01   0.243E-04 -.145E-03 -.153E-03
   0.141E-01 -.146E+02 0.121E+01   -.103E-01 0.145E+02 -.125E+01   -.360E-02 0.574E-01 0.733E-01   -.180E-04 0.180E-03 0.774E-04
   0.499E+00 -.132E+03 -.575E+02   -.493E+00 0.131E+03 0.588E+02   0.125E-01 0.134E+01 -.131E+01   0.918E-05 0.299E-03 0.493E-03
   0.171E+01 0.149E+03 0.519E+02   -.171E+01 -.148E+03 -.532E+02   0.811E-02 -.136E+01 0.134E+01   -.703E-04 0.772E-03 -.407E-03
   0.213E+01 -.140E+03 0.395E+02   -.212E+01 0.139E+03 -.408E+02   -.378E-02 0.131E+01 0.132E+01   -.103E-03 0.990E-03 -.134E-03
   0.231E+01 0.152E+03 -.466E+02   -.232E+01 -.151E+03 0.479E+02   0.270E-01 -.142E+01 -.138E+01   -.223E-03 0.407E-03 0.217E-03
   0.687E-01 0.105E+03 0.280E+00   -.450E-01 -.105E+03 -.787E+00   -.229E-01 0.259E+00 0.489E+00   0.203E-03 -.630E-03 -.229E-03
   -.254E+00 -.896E+02 -.141E+01   0.270E+00 0.900E+02 0.193E+01   -.162E-01 -.296E+00 -.509E+00   0.146E-03 0.910E-03 0.341E-04
   0.855E-01 0.106E+03 -.562E+01   -.824E-01 -.107E+03 0.615E+01   -.137E-02 0.283E+00 -.504E+00   0.300E-04 -.708E-03 -.465E-04
   0.151E+00 -.915E+02 0.632E+01   -.125E+00 0.918E+02 -.685E+01   -.243E-01 -.244E+00 0.508E+00   -.345E-03 0.694E-03 -.165E-03
   -.832E-01 -.556E+02 -.158E+01   0.804E-01 0.555E+02 0.163E+01   -.253E-02 0.639E-01 0.471E-03   0.152E-03 0.636E-03 -.102E-03
   -.445E-01 0.688E+02 0.387E+00   0.416E-01 -.687E+02 -.426E+00   -.225E-02 -.555E-01 -.177E-02   0.117E-03 -.549E-03 -.134E-03
   -.645E-01 -.566E+02 -.273E+01   0.471E-01 0.566E+02 0.271E+01   0.903E-02 0.141E-01 -.324E-01   -.300E-04 0.696E-03 0.691E-04
   -.764E-01 0.691E+02 0.118E+01   0.519E-01 -.691E+02 -.116E+01   0.104E-01 -.446E-01 0.197E-01   -.458E-04 -.642E-03 -.160E-03
   -.768E-02 0.276E+02 -.103E+01   0.109E-01 -.276E+02 0.996E+00   -.332E-02 -.627E-01 0.732E-01   0.627E-04 -.283E-03 0.286E-04
   -.149E-01 -.160E+02 -.189E+01   0.166E-01 0.159E+02 0.193E+01   -.200E-02 0.572E-01 -.700E-01   0.695E-04 0.239E-03 -.121E-03
   0.853E-02 0.276E+02 -.136E+00   -.682E-02 -.276E+02 0.175E+00   -.299E-02 -.468E-01 -.775E-01   -.299E-06 -.434E-03 0.680E-04
   -.479E-02 -.154E+02 -.211E+01   0.676E-02 0.153E+02 0.207E+01   -.241E-02 0.573E-01 0.763E-01   0.277E-05 0.288E-03 -.936E-04
   0.250E+01 -.160E+03 -.605E+02   -.251E+01 0.158E+03 0.618E+02   0.199E-01 0.139E+01 -.132E+01   -.450E-04 0.224E-03 0.906E-03
   0.250E+01 0.163E+03 0.434E+02   -.251E+01 -.162E+03 -.447E+02   0.204E-01 -.137E+01 0.136E+01   0.310E-04 0.132E-02 -.171E-02
   0.285E+01 -.162E+03 0.503E+02   -.283E+01 0.161E+03 -.516E+02   -.188E-01 0.136E+01 0.133E+01   -.820E-04 0.102E-02 0.409E-03
   0.253E+01 0.158E+03 -.602E+02   -.249E+01 -.157E+03 0.615E+02   -.275E-01 -.133E+01 -.132E+01   0.913E-04 -.573E-03 -.337E-03
   0.247E+00 0.112E+03 -.194E+00   -.218E+00 -.112E+03 -.305E+00   -.349E-01 0.263E+00 0.494E+00   0.196E-03 -.309E-03 0.225E-03
   0.485E-01 -.996E+02 -.883E+01   -.335E-01 0.999E+02 0.935E+01   -.216E-01 -.274E+00 -.498E+00   0.164E-03 0.707E-03 -.534E-05
   0.217E+00 0.112E+03 -.252E+01   -.204E+00 -.113E+03 0.302E+01   -.971E-02 0.268E+00 -.487E+00   -.125E-03 -.224E-03 0.633E-03
   0.483E-01 -.964E+02 -.520E+01   -.448E-01 0.967E+02 0.464E+01   -.139E-02 -.256E+00 0.547E+00   -.106E-03 0.668E-03 -.260E-03
   -.740E-01 -.612E+02 -.238E+01   0.606E-01 0.611E+02 0.240E+01   0.802E-02 0.483E-01 0.284E-01   0.146E-03 0.669E-03 -.166E-03
   -.558E-01 0.712E+02 -.198E+01   0.427E-01 -.711E+02 0.194E+01   0.761E-02 -.528E-01 -.113E-01   0.146E-03 -.482E-03 0.162E-03
   -.393E-02 -.617E+02 -.167E+00   0.152E-02 0.617E+02 0.148E+00   -.133E-02 0.478E-01 -.337E-01   -.455E-04 0.756E-03 0.862E-04
   -.213E-01 0.704E+02 -.248E+01   0.175E-01 -.703E+02 0.252E+01   0.132E-02 -.748E-01 0.115E-01   0.419E-04 -.530E-03 -.130E-03
   0.916E-02 0.274E+02 0.168E+01   -.743E-02 -.274E+02 -.172E+01   -.276E-02 -.425E-01 0.703E-01   -.471E-04 -.467E-03 0.592E-04
   0.120E-01 -.162E+02 0.172E+01   -.113E-01 0.162E+02 -.167E+01   -.160E-02 0.581E-01 -.718E-01   -.628E-04 0.167E-03 0.943E-04
   -.186E-01 0.274E+02 0.161E+01   0.185E-01 -.273E+02 -.157E+01   -.126E-02 -.515E-01 -.757E-01   0.618E-05 -.329E-03 0.185E-04
   -.643E-02 -.166E+02 0.811E+00   0.642E-02 0.166E+02 -.851E+00   -.160E-02 0.626E-01 0.690E-01   -.100E-04 0.652E-04 0.958E-04
   0.340E+01 -.149E+03 -.371E+02   -.345E+01 0.148E+03 0.384E+02   0.585E-01 0.135E+01 -.128E+01   -.669E-04 0.593E-03 -.642E-05
   0.282E+01 0.163E+03 0.591E+02   -.284E+01 -.162E+03 -.604E+02   0.243E-01 -.135E+01 0.132E+01   -.145E-03 0.136E-02 -.104E-02
   0.404E+01 -.139E+03 0.656E+02   -.399E+01 0.138E+03 -.670E+02   -.621E-01 0.139E+01 0.139E+01   0.214E-03 0.182E-03 -.561E-03
   0.323E+01 0.166E+03 -.473E+02   -.317E+01 -.164E+03 0.487E+02   -.533E-01 -.134E+01 -.134E+01   -.544E-04 0.117E-02 0.552E-03
   0.383E+00 0.109E+03 0.626E+01   -.357E+00 -.109E+03 -.680E+01   -.264E-01 0.252E+00 0.531E+00   -.211E-03 0.574E-04 -.541E-03
   0.384E+00 -.101E+03 0.381E+01   -.356E+00 0.101E+03 -.325E+01   -.392E-01 -.267E+00 -.547E+00   -.219E-03 0.858E-03 0.242E-03
   0.289E+00 0.106E+03 0.185E+01   -.256E+00 -.107E+03 -.133E+01   -.449E-01 0.282E+00 -.509E+00   0.361E-03 -.341E-03 0.900E-06
   0.219E+00 -.103E+03 0.502E+01   -.196E+00 0.103E+03 -.556E+01   -.289E-01 -.256E+00 0.525E+00   0.208E-03 0.130E-02 0.609E-04
   0.585E-01 -.589E+02 0.338E+01   -.602E-01 0.588E+02 -.336E+01   -.658E-03 0.484E-01 0.244E-01   -.147E-03 0.760E-03 -.533E-04
   -.353E-01 0.713E+02 0.216E+01   0.173E-01 -.712E+02 -.217E+01   0.792E-02 -.241E-01 -.336E-01   -.138E-03 -.956E-03 0.115E-03
   -.186E-01 -.572E+02 0.356E+01   0.996E-02 0.572E+02 -.358E+01   0.544E-02 0.525E-01 -.215E-01   0.744E-04 0.618E-03 0.233E-04
   -.424E-01 0.719E+02 0.788E+00   0.428E-01 -.718E+02 -.764E+00   -.350E-02 -.512E-01 0.142E-01   0.165E-04 -.904E-03 0.231E-03
   0.115E-01 0.273E+02 -.748E+00   -.115E-01 -.273E+02 0.712E+00   -.176E-02 -.642E-01 0.655E-01   -.514E-04 -.190E-03 -.598E-04
   0.148E-01 -.143E+02 0.261E+00   -.143E-01 0.143E+02 -.218E+00   -.181E-02 0.500E-01 -.694E-01   -.467E-04 0.112E-03 0.309E-05
   0.102E-01 0.274E+02 -.137E+01   -.724E-02 -.273E+02 0.141E+01   -.407E-02 -.578E-01 -.670E-01   -.257E-04 -.692E-04 -.159E-03
   -.931E-02 -.146E+02 0.121E+01   0.109E-01 0.145E+02 -.125E+01   -.207E-02 0.607E-01 0.702E-01   0.199E-04 0.845E-04 0.640E-04
   0.491E+01 -.134E+03 -.577E+02   -.491E+01 0.133E+03 0.590E+02   0.178E-01 0.134E+01 -.130E+01   -.204E-04 0.149E-02 -.176E-03
   0.318E+01 0.151E+03 0.523E+02   -.320E+01 -.149E+03 -.536E+02   0.189E-01 -.134E+01 0.131E+01   -.206E-04 0.498E-03 -.247E-03
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 -----------------------------------------------------------------------------------------------
   0.456E+03 0.489E+00 -.118E+01   -.995E-13 -.256E-12 -.298E-12   -.456E+03 -.323E+00 0.119E+01   -.495E-02 0.296E-01 0.172E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.002227     -0.006850      0.038379
      0.00000     12.39458      3.05075        -0.000299      0.015284     -0.037030
      1.93346     10.46111      5.78509        -0.000191     -0.011753     -0.032948
      1.93346     12.39458      1.68358        -0.000941      0.015069      0.030371
      0.01861     18.24975      4.40582         0.012741     -0.034173      0.007035
      0.01609      4.59602      3.05646         0.002524      0.052321     -0.010015
      1.95116     18.24281      5.79260         0.021137     -0.005293      0.025370
      1.94984      4.60430      1.67147         0.013233      0.016326     -0.025058
     -0.00632      6.58160      4.40078         0.000849     -0.008606     -0.006372
     -0.00068     16.26781      3.06199        -0.006262      0.006900      0.016042
      1.92496      6.59000      5.79637         0.003823     -0.025421      0.014749
      1.93245     16.26492      1.67178         0.005781      0.025712     -0.025164
      0.00000     14.32804      4.41792        -0.003924     -0.006730      0.036737
      0.00000      8.52765      3.05075        -0.006324      0.001758     -0.041796
      1.93346     14.32804      5.78509        -0.009468     -0.037454     -0.047364
      1.93346      8.52765      1.68358        -0.007321      0.028269      0.038409
      0.00000     10.46111      9.88659        -0.001635     -0.014442      0.033882
      0.00000     12.39458      8.51942        -0.002098      0.015567     -0.032459
      1.93346     10.46111     11.25376        -0.001053     -0.015849     -0.027395
      1.93346     12.39458      7.15225         0.000135      0.014376      0.030524
      0.01303     18.25251      9.87214         0.018381     -0.039157      0.008109
      0.01851      4.60692      8.53133         0.009781      0.011125      0.005009
      1.94731     18.24572     11.25824         0.009349     -0.033922      0.003736
      1.95101      4.61020      7.14395         0.012797      0.006480     -0.032214
     -0.00272      6.58929      9.87373         0.001016     -0.025984     -0.018258
     -0.00212     16.26804      8.53386        -0.000516      0.006740      0.006996
      1.93158      6.59007     11.26303         0.001727     -0.022849      0.026666
      1.93046     16.26339      7.14184         0.000587      0.032939     -0.027990
      0.00000     14.32804      9.88659        -0.005184     -0.024011      0.047674
      0.00000      8.52765      8.51942        -0.004973      0.028195     -0.040689
      1.93346     14.32804     11.25376        -0.008361     -0.044448     -0.049572
      1.93346      8.52765      7.15225        -0.014215      0.035203      0.039015
      0.00000     10.46111     15.35526        -0.000031     -0.015087      0.043049
      0.00000     12.39458     13.98809        -0.000271      0.016007     -0.035510
      1.93346     10.46111      0.31642        -0.001281     -0.006867     -0.038300
      1.93346     12.39458     12.62092        -0.000429      0.013033      0.038483
      0.01595     18.24729     15.33754         0.012779     -0.038279      0.018762
      0.02141      4.60259     13.99938         0.010155      0.048377     -0.001771
      1.94913     18.24375      0.32201         0.007678     -0.026494      0.000351
      1.95373      4.60987     12.60935         0.010287      0.024671     -0.001064
     -0.00317      6.58737     15.34059        -0.005940     -0.021057     -0.004576
     -0.00306     16.26314     13.99780        -0.006444      0.028667      0.019793
      1.92830      6.58870      0.32836         0.002897     -0.028775      0.020632
      1.92800     16.26607     12.60453         0.001938      0.015827     -0.006482
      0.00000     14.32804     15.35526        -0.005295     -0.037251      0.055475
      0.00000      8.52765     13.98809        -0.005314      0.024993     -0.049748
      1.93346     14.32804      0.31642        -0.003778     -0.027069     -0.052791
      1.93346      8.52765     12.62092        -0.002400      0.021898      0.045117
      3.86693     10.46111      4.41792        -0.001075     -0.001620      0.027411
      3.86693     12.39458      3.05075        -0.000962      0.013510     -0.028288
      5.80039     10.46111      5.78509        -0.001319     -0.011941     -0.034710
      5.80039     12.39458      1.68358        -0.001610      0.014792      0.029426
      3.88655     18.24592      4.40760         0.010555     -0.034712     -0.005145
      3.88362      4.61055      3.05907         0.003526      0.003308      0.018442
      5.82189     18.24609      5.79497        -0.007499     -0.029036     -0.000937
      5.81706      4.61086      1.67012         0.003691      0.017050      0.007404
      3.85974      6.59131      4.40583        -0.000676     -0.031490     -0.014813
      3.86796     16.26445      3.06270        -0.011023      0.029871      0.008835
      5.79621      6.59082      5.79501        -0.011259     -0.030981      0.010296
      5.80056     16.26480      1.66996        -0.005803      0.023990     -0.013399
      3.86693     14.32804      4.41792        -0.002477     -0.027800      0.040400
      3.86693      8.52765      3.05075        -0.010233      0.041688     -0.045309
      5.80039     14.32804      5.78509        -0.003128     -0.030460     -0.047353
      5.80039      8.52765      1.68358        -0.003070      0.034964      0.038727
      3.86693     10.46111      9.88659        -0.001820     -0.013851      0.029571
      3.86693     12.39458      8.51942        -0.001352      0.011870     -0.026181
      5.80039     10.46111     11.25376        -0.001164     -0.015860     -0.027257
      5.80039     12.39458      7.15225        -0.000470      0.015348      0.032905
      3.88206     18.23952      9.87488         0.010927     -0.018191     -0.002147
      3.88956      4.60538      8.52615         0.003589      0.029417      0.005607
      5.81558     18.24130     11.26137         0.001728     -0.022459     -0.007798
      5.82289      4.60813      7.13752         0.003863      0.030963      0.004493
      3.86727      6.58779      9.87241        -0.009374     -0.029241     -0.021048
      3.86479     16.26133      8.53085        -0.003744      0.028187      0.010573
      5.79927      6.58957     11.26633        -0.001723     -0.022292      0.018611
      5.79931     16.26468      7.14165        -0.004017      0.028419     -0.022861
      3.86693     14.32804      9.88659        -0.004687     -0.055343      0.051951
      3.86693      8.52765      8.51942        -0.000086      0.020707     -0.037493
      5.80039     14.32804     11.25376        -0.006964     -0.044460     -0.046926
      5.80039      8.52765      7.15225        -0.003638      0.037167      0.038701
      3.86693     10.46111     15.35526        -0.000792     -0.013022      0.038704
      3.86693     12.39458     13.98809        -0.000737      0.015443     -0.031881
      5.80039     10.46111      0.31642        -0.003001     -0.005216     -0.036265
      5.80039     12.39458     12.62092        -0.002046      0.012216      0.037791
      3.88411     18.24517     15.34288         0.010902     -0.032933      0.006902
      3.88645      4.60956     13.99538         0.010588      0.035918      0.009699
      5.81933     18.24525      0.32434         0.008640     -0.035785     -0.014210
      5.82313      4.60864     12.61150         0.002687      0.022353     -0.001173
      3.86190      6.59051     15.34237         0.004458     -0.035424     -0.008400
      3.86184     16.26361     13.99802        -0.004190      0.030027      0.019076
      5.79710      6.59159      0.32571        -0.004988     -0.028272      0.018766
      5.79633     16.26303     12.60946         0.000373      0.027116     -0.021029
      3.86693     14.32804     15.35526        -0.010816     -0.036987      0.050592
      3.86693      8.52765     13.98809        -0.009295      0.039729     -0.048791
      5.80039     14.32804      0.31642        -0.001728     -0.029268     -0.059686
      5.80039      8.52765     12.62092        -0.003994      0.027407      0.053833
      7.32960     24.94383      8.62245         0.046419     -0.007038      0.035673
      0.09476      3.28103      4.11780         0.033986      0.027670      0.022991
      2.03189      3.30091      0.59314         0.039095      0.012949      0.033382
      0.09585      3.30246      9.60763         0.028725      0.010075     -0.015811
      2.03256      3.31093      6.05940         0.023125     -0.003521      0.031809
      0.10292      3.30042     15.07793        -0.017717     -0.006113      0.009674
      2.03512      3.30753     11.53177        -0.006335     -0.023402     -0.020881
      3.96396      3.31074      4.14140         0.036231     -0.001489     -0.049278
      5.90043      3.30799      0.59289         0.002884     -0.027582     -0.003808
      3.96716      3.30571      9.60795        -0.001793     -0.008447      0.005128
      5.91134      3.30998      6.05477         0.006525     -0.030781      0.034429
      3.96189      3.30699     15.07282         0.009467     -0.014622      0.012777
      5.90487      3.31021     11.52933        -0.021896     -0.031291     -0.010945
      0.09774     19.55929      3.33802         0.014496     -0.001227     -0.039710
      2.03594     19.54641      6.86961        -0.003145      0.007062      0.006632
      0.09535     19.55744      8.79852         0.005484     -0.002203     -0.011630
      2.03590     19.54530     12.33810        -0.006227      0.021493      0.019111
      0.10119     19.54746     14.25762        -0.008959      0.023046     -0.018023
      2.03252     19.54459      1.40174        -0.004687      0.025031      0.026791
      3.96310     19.54267      3.32335         0.007495      0.021911     -0.005725
      5.91098     19.54980      6.87284        -0.013979      0.029327     -0.002599
      3.96640     19.53970      8.79483         0.027766      0.018123      0.007562
      5.89859     19.54764     12.33421        -0.009746      0.033454      0.025736
      3.96675     19.54516     14.26286        -0.010111      0.021384     -0.020585
      5.90618     19.54207      1.40710        -0.019115      0.048712      0.017100
      7.07834      3.21125      4.77753        -0.019606      0.003254      0.007372
      1.27453      3.22307     -0.05729        -0.021282      0.003218     -0.021231
      7.07376      3.22912     10.26127        -0.012800      0.008229      0.009821
      1.27625      3.22569      5.41096        -0.040038      0.000636     -0.019244
      7.08039      3.22363     15.73181        -0.001330      0.015459     -0.022295
      1.27461      3.22720     10.88435         0.006273      0.002353     -0.003075
      3.20356      3.23739      4.78818        -0.019980     -0.005809      0.038315
      5.14032      3.22454     -0.05338        -0.008053      0.009507     -0.020469
      3.20683      3.23279     10.25727         0.012399     -0.003285     -0.000057
      5.14594      3.21774      5.41655        -0.017919      0.030697     -0.032933
      3.20287      3.23220     15.72304         0.007875     -0.001445      0.004054
      5.14367      3.23000     10.88206         0.007001      0.008598      0.002429
      7.07939     19.63065      2.67936        -0.003653     -0.007154      0.009973
      1.27697     19.63350      7.51688         0.004209     -0.006506      0.000999
      7.08083     19.62626      8.13434        -0.005476     -0.007585      0.019514
      1.27779     19.62283     12.98916         0.002889     -0.000887     -0.001165
      7.07840     19.62950     13.60528        -0.000914     -0.021096      0.013033
      1.27758     19.62554      2.05509        -0.007804     -0.004899     -0.008978
      3.20491     19.61248      2.67118         0.008547      0.005184     -0.000565
      5.15312     19.63163      7.52244        -0.026997     -0.024156      0.006459
      3.20641     19.61667      8.14717        -0.004808      0.008142     -0.028991
      5.14101     19.62615     12.98557         0.009681     -0.008462      0.000586
      3.20848     19.62044     13.61132         0.011510     -0.004441      0.002818
      5.14448     19.62640      2.05323         0.010498     -0.019245     -0.002395
      6.57783     27.03342     10.36871         0.032810      0.037923     -0.024216
      5.50090     26.17995     11.49412        -0.063905      0.006585     -0.002649
      7.25758     26.21542     11.79493         0.008984     -0.025919      0.061140
      7.06875     23.46112     11.69048         0.007772      0.017675      0.058273
      5.33535     23.77686     11.41894        -0.067166     -0.001852     -0.003520
      6.26837     22.85639     10.22053         0.030416     -0.031962     -0.018420
      6.32199     27.15984      7.20311         0.028955      0.014994      0.011631
      6.59480     26.44466      5.59516        -0.048626     -0.033286      0.013126
      4.96921     26.40141      6.33125        -0.021083     -0.001138      0.031438
      4.80728     23.95912      6.25416        -0.012239     -0.001387      0.031541
      6.41574     23.74818      5.50902        -0.042139      0.038873      0.015449
      6.04483     22.97477      7.06882         0.029347     -0.021422      0.008772
      0.46716     26.16037      8.59297        -0.018450     -0.022500     -0.000094
      0.31110     23.63412      8.50357        -0.020296      0.017337      0.002814
      6.62927     24.93336     10.20574         0.023872      0.008147     -0.063550
      6.36251     25.05402      7.19467         0.030669      0.001119      0.064086
      6.48842     26.14050     11.00162         0.018346     -0.058954     -0.006875
      6.31552     23.70572     10.91574         0.032802      0.030841     -0.007662
      6.04934     26.31635      6.55386         0.015692      0.041032     -0.110192
      5.88874     23.88721      6.47653        -0.002166     -0.041670     -0.116285
 -----------------------------------------------------------------------------------
    total drift:                               -0.000753      0.195987      0.034185


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6873209146 eV

  energy  without entropy=     -902.7772859065  energy(sigma->0) =     -902.71730925
 
 d Force = 0.1013214E-02[ 0.242E-04, 0.200E-02]  d Energy = 0.1036964E-02-0.238E-04
 d Force =-0.1333558E+02[-0.133E+02,-0.133E+02]  d Ewald  =-0.1333558E+02 0.415E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   90(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1958117E-02  (-0.4304210E-01)
 number of electron     595.9999837 magnetization 
 augmentation part       -4.7129324 magnetization 

  free energy =  -0.902689275855E+03  energy without entropy=  -0.902780117467E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   90(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1326158E-02  (-0.1448107E-02)
 number of electron     595.9999837 magnetization 
 augmentation part       -4.7192834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7675
  0.7675

  free energy =  -0.902690602014E+03  energy without entropy=  -0.902778883851E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   90(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.4756483E-04  (-0.5124408E-04)
 number of electron     595.9999837 magnetization 
 augmentation part       -4.7179548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6887
  0.6887  0.6887

  free energy =  -0.902690554449E+03  energy without entropy=  -0.902782879712E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   90(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.4957094E-04  (-0.2598620E-04)
 number of electron     595.9999837 magnetization 
 augmentation part       -4.7188361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0690
  1.8047  1.0553  0.3470

  free energy =  -0.902690504878E+03  energy without entropy=  -0.902779037485E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   90(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2761111E-04  (-0.1510778E-04)
 number of electron     595.9999837 magnetization 
 augmentation part       -4.7174506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0875
  2.1135  0.9453  0.9453  0.3458

  free energy =  -0.902690477267E+03  energy without entropy=  -0.902780555863E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   90(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.6549941E-05  (-0.6998592E-05)
 number of electron     595.9999837 magnetization 
 augmentation part       -4.7174506 magnetization 

  free energy =  -0.902690483817E+03  energy without entropy=  -0.902780435205E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6424       2 -87.6418       3 -87.6392       4 -87.6395       5 -88.0178
       6 -88.0172       7 -88.0158       8 -88.0166       9 -87.6295      10 -87.6275
      11 -87.6240      12 -87.6263      13 -87.6511      14 -87.6522      15 -87.6468
      16 -87.6480      17 -87.6400      18 -87.6403      19 -87.6387      20 -87.6387
      21 -88.0153      22 -88.0202      23 -88.0146      24 -88.0231      25 -87.6255
      26 -87.6238      27 -87.6261      28 -87.6227      29 -87.6493      30 -87.6488
      31 -87.6460      32 -87.6485      33 -87.6403      34 -87.6397      35 -87.6389
      36 -87.6388      37 -88.0251      38 -88.0256      39 -88.0225      40 -88.0184
      41 -87.6247      42 -87.6242      43 -87.6247      44 -87.6238      45 -87.6489
      46 -87.6493      47 -87.6478      48 -87.6482      49 -87.6386      50 -87.6390
      51 -87.6389      52 -87.6398      53 -88.0175      54 -88.0134      55 -88.0266
      56 -88.0144      57 -87.6223      58 -87.6250      59 -87.6241      60 -87.6245
      61 -87.6479      62 -87.6462      63 -87.6484      64 -87.6478      65 -87.6396
      66 -87.6382      67 -87.6392      68 -87.6391      69 -88.0080      70 -88.0225
      71 -88.0148      72 -88.0226      73 -87.6281      74 -87.6195      75 -87.6259
      76 -87.6262      77 -87.6458      78 -87.6501      79 -87.6467      80 -87.6485
      81 -87.6383      82 -87.6383      83 -87.6387      84 -87.6388      85 -88.0179
      86 -88.0149      87 -88.0229      88 -88.0225      89 -87.6232      90 -87.6256
      91 -87.6226      92 -87.6232      93 -87.6484      94 -87.6468      95 -87.6479
      96 -87.6483      97 -86.2317      98 -74.8133      99 -74.8151     100 -74.8139
     101 -74.8324     102 -74.8255     103 -74.8250     104 -74.8027     105 -74.8237
     106 -74.8182     107 -74.8308     108 -74.8073     109 -74.8315     110 -74.8171
     111 -74.8160     112 -74.8033     113 -74.8149     114 -74.8260     115 -74.8299
     116 -74.8098     117 -74.8444     118 -74.8073     119 -74.8210     120 -74.8133
     121 -74.8231     122 -38.2059     123 -38.2086     124 -38.2008     125 -38.2440
     126 -38.2039     127 -38.2220     128 -38.1955     129 -38.2232     130 -38.2013
     131 -38.2262     132 -38.1922     133 -38.2223     134 -38.2088     135 -38.2236
     136 -38.1892     137 -38.2103     138 -38.2132     139 -38.2329     140 -38.1961
     141 -38.2351     142 -38.1955     143 -38.2174     144 -38.1989     145 -38.2149
     146 -35.0184     147 -34.7855     148 -34.6849     149 -34.6829     150 -34.7865
     151 -35.0044     152 -35.0053     153 -34.6881     154 -34.7627     155 -34.7617
     156 -34.6838     157 -35.0007     158 -33.4506     159 -33.4444     160 -65.9918
     161 -66.0045     162 -52.1160     163 -52.1133     164 -52.1099     165 -52.1070
 
 
 
 E-fermi :   2.2585     XC(G=0):  -6.8084     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4988      2.00000
      2     -19.4984      2.00000
      3     -19.4703      2.00000
      4     -19.4692      2.00000
      5     -19.4676      2.00000
      6     -19.4662      2.00000
      7     -19.0262      2.00000
      8     -19.0258      2.00000
      9     -19.0244      2.00000
     10     -19.0216      2.00000
     11     -19.0141      2.00000
     12     -19.0139      2.00000
     13     -19.0105      2.00000
     14     -19.0077      2.00000
     15     -19.0067      2.00000
     16     -19.0059      2.00000
     17     -19.0001      2.00000
     18     -18.9961      2.00000
     19     -18.6077      2.00000
     20     -18.6053      2.00000
     21     -18.6038      2.00000
     22     -18.6034      2.00000
     23     -18.5645      2.00000
     24     -18.5635      2.00000
     25     -15.4184      2.00000
     26     -15.1825      2.00000
     27     -10.5548      2.00000
     28     -10.4965      2.00000
     29     -10.2364      2.00000
     30      -9.9043      2.00000
     31      -9.7668      2.00000
     32      -9.7665      2.00000
     33      -9.4548      2.00000
     34      -9.4541      2.00000
     35      -9.4393      2.00000
     36      -9.0355      2.00000
     37      -9.0339      2.00000
     38      -8.9256      2.00000
     39      -8.7592      2.00000
     40      -8.6184      2.00000
     41      -8.6153      2.00000
     42      -8.3961      2.00000
     43      -8.3960      2.00000
     44      -8.3551      2.00000
     45      -8.2852      2.00000
     46      -8.2839      2.00000
     47      -8.2604      2.00000
     48      -8.2588      2.00000
     49      -8.1233      2.00000
     50      -8.1218      2.00000
     51      -8.1204      2.00000
     52      -8.1178      2.00000
     53      -8.1151      2.00000
     54      -8.1073      2.00000
     55      -8.1070      2.00000
     56      -8.0446      2.00000
     57      -8.0382      2.00000
     58      -8.0279      2.00000
     59      -8.0246      2.00000
     60      -8.0215      2.00000
     61      -8.0200      2.00000
     62      -8.0192      2.00000
     63      -8.0161      2.00000
     64      -7.8151      2.00000
     65      -7.8122      2.00000
     66      -7.8106      2.00000
     67      -7.8072      2.00000
     68      -7.7909      2.00000
     69      -7.7819      2.00000
     70      -7.6826      2.00000
     71      -7.4360      2.00000
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    269      -0.2553      2.00000
    270      -0.2541      2.00000
    271      -0.2531      2.00000
    272      -0.2529      2.00000
    273      -0.1556      2.00000
    274      -0.1554      2.00000
    275      -0.0923      2.00000
    276      -0.0903      2.00000
    277      -0.0622      2.00000
    278      -0.0616      2.00000
    279       0.0248      2.00000
    280       0.0270      2.00000
    281       0.0302      2.00000
    282       0.0321      2.00000
    283       0.1052      2.00000
    284       0.1077      2.00000
    285       0.1083      2.00000
    286       0.1098      2.00000
    287       0.4320      2.00000
    288       0.4330      2.00000
    289       0.4335      2.00000
    290       0.4349      2.00000
    291       0.6038      2.00000
    292       0.6048      2.00000
    293       0.6056      2.00000
    294       0.6059      2.00000
    295       0.6520      2.00000
    296       0.6555      2.00000
    297       1.7236      2.00103
    298       2.0946      1.98984
    299       2.5023     -0.07091
    300       2.5057     -0.07088
    301       2.7684     -0.00185
    302       2.7698     -0.00179
    303       3.0192     -0.00000
    304       3.0213     -0.00000
    305       3.3173     -0.00000
    306       3.3221     -0.00000
    307       3.3248     -0.00000
    308       3.3261     -0.00000
    309       3.3264     -0.00000
    310       3.3276     -0.00000
    311       3.4247     -0.00000
    312       3.4256     -0.00000
    313       3.4263     -0.00000
    314       3.4267     -0.00000
    315       3.6495     -0.00000
    316       3.6533     -0.00000
    317       3.6695     -0.00000
    318       3.6703     -0.00000
    319       3.6733     -0.00000
    320       3.6738     -0.00000
    321       3.6982     -0.00000
    322       3.7025     -0.00000
    323       3.7072     -0.00000
    324       3.7083     -0.00000
    325       3.7800     -0.00000
    326       3.7837     -0.00000
    327       3.7846     -0.00000
    328       3.7876     -0.00000
    329       4.0699     -0.00000
    330       4.0708     -0.00000
    331       4.0728     -0.00000
    332       4.0739     -0.00000
    333       4.1170     -0.00000
    334       4.1174     -0.00000
    335       4.2129     -0.00000
    336       4.2138     -0.00000
    337       4.2261     -0.00000
    338       4.2276     -0.00000
    339       4.4030     -0.00000
    340       4.4050     -0.00000
    341       4.4062     -0.00000
    342       4.4069     -0.00000
    343       4.4995     -0.00000
    344       4.5005     -0.00000
    345       4.5015     -0.00000
    346       4.5018     -0.00000
    347       4.5023     -0.00000
    348       4.5041     -0.00000
    349       4.5527     -0.00000
    350       4.5536     -0.00000
    351       4.5541     -0.00000
    352       4.5547     -0.00000
    353       4.5919     -0.00000
    354       4.5997     -0.00000
    355       4.8296     -0.00000
    356       4.8300     -0.00000
    357       4.8330     -0.00000
    358       4.8333     -0.00000
    359       4.9595     -0.00000
    360       4.9623     -0.00000
    361       5.0015     -0.00000
    362       5.0020     -0.00000
    363       5.0021     -0.00000
    364       5.0025     -0.00000
    365       5.0082     -0.00000
    366       5.0103     -0.00000
    367       5.1321     -0.00000
    368       5.1342     -0.00000
    369       5.1375     -0.00000
    370       5.1387     -0.00000
    371       5.1544     -0.00000
    372       5.1621     -0.00000
    373       5.3181     -0.00000
    374       5.3257     -0.00000
    375       5.3662     -0.00000
    376       5.3683     -0.00000
    377       5.3694     -0.00000
    378       5.3708     -0.00000
    379       5.4207     -0.00000
    380       5.4217     -0.00000
    381       5.4238     -0.00000
    382       5.4250     -0.00000
    383       5.6549     -0.00000
    384       5.6829     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.415  36.862  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.000  -0.002   0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.000   0.002   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.891   0.000   0.000  -0.648  -0.000
  0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23555.90170-33646.11083 24004.78203    58.06997   -43.89851    99.59720
  Hartree 30432.78221-24490.03622 29764.66134    35.94124   -43.19666    70.61296
  E(xc)   -2173.95685 -2177.13573 -2170.87072     0.07851     0.04390     0.08103
  Local  -61413.92815 50630.10118-61106.84718   -91.16303    88.91113  -167.90075
  n-local  2964.59198  2971.10869  2982.01463     0.74426    -0.15180     0.70354
  augment  -398.14142  -385.38162  -397.59353    -0.12410    -0.07412    -0.08579
  Kinetic  6765.13839  6813.87747  6611.47930    -3.52111    -1.48999    -2.94520
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.2611282    -21.2260669    -50.0231191      0.0257372      0.1439574      0.0629934
  in kB       -2.3336596     -9.4151696    -22.1885737      0.0114162      0.0638547      0.0279418
  external PRESSURE =     -11.3124676 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.790E-02 0.275E+02 0.170E+01   0.691E-02 -.274E+02 -.172E+01   -.125E-02 -.536E-01 0.580E-01   0.591E-04 -.516E-03 -.761E-04
   -.443E-02 -.162E+02 0.170E+01   0.725E-02 0.162E+02 -.167E+01   -.326E-02 0.548E-01 -.623E-01   0.646E-04 0.413E-03 0.612E-04
   0.197E-01 0.274E+02 0.160E+01   -.161E-01 -.273E+02 -.156E+01   -.367E-02 -.555E-01 -.751E-01   -.396E-04 -.479E-03 -.219E-04
   0.812E-02 -.166E+02 0.814E+00   -.646E-02 0.166E+02 -.852E+00   -.266E-02 0.578E-01 0.692E-01   -.213E-04 0.456E-03 -.138E-04
   0.140E+01 -.148E+03 -.356E+02   -.140E+01 0.147E+03 0.370E+02   0.887E-02 0.134E+01 -.132E+01   0.156E-03 -.255E-02 0.123E-02
   0.218E+01 0.163E+03 0.579E+02   -.218E+01 -.162E+03 -.593E+02   0.898E-02 -.127E+01 0.138E+01   0.707E-05 0.387E-02 -.144E-02
   0.203E+01 -.142E+03 0.647E+02   -.203E+01 0.141E+03 -.660E+02   0.248E-01 0.134E+01 0.134E+01   -.236E-04 0.255E-03 0.602E-03
   0.239E+01 0.167E+03 -.474E+02   -.240E+01 -.165E+03 0.488E+02   0.266E-01 -.135E+01 -.138E+01   0.413E-03 0.944E-03 0.447E-03
   0.122E+00 0.109E+03 0.667E+01   -.105E+00 -.109E+03 -.713E+01   -.194E-01 0.291E+00 0.466E+00   0.247E-03 -.184E-02 -.748E-03
   0.848E-01 -.101E+03 0.374E+01   -.617E-01 0.101E+03 -.324E+01   -.319E-01 -.320E+00 -.494E+00   0.290E-03 0.207E-02 0.836E-03
   0.386E+00 0.107E+03 0.186E+01   -.355E+00 -.107E+03 -.133E+01   -.245E-01 0.290E+00 -.521E+00   -.163E-03 -.173E-02 0.135E-04
   0.141E+00 -.103E+03 0.490E+01   -.141E+00 0.103E+03 -.544E+01   0.684E-02 -.268E+00 0.524E+00   -.854E-04 0.160E-02 -.137E-03
   -.367E-01 -.590E+02 0.353E+01   0.321E-01 0.589E+02 -.347E+01   0.760E-03 0.989E-01 -.244E-01   0.170E-03 0.155E-02 0.212E-03
   -.677E-01 0.714E+02 0.188E+01   0.566E-01 -.713E+02 -.196E+01   0.460E-02 -.101E+00 0.382E-01   0.155E-03 -.179E-02 0.316E-04
   -.303E-01 -.573E+02 0.355E+01   0.145E-01 0.572E+02 -.357E+01   0.661E-02 0.358E-01 -.337E-01   -.140E-03 0.159E-02 -.189E-03
   -.478E-02 0.719E+02 0.865E+00   -.523E-02 -.718E+02 -.824E+00   0.296E-02 -.604E-01 -.103E-02   -.799E-04 -.174E-02 0.293E-03
   -.674E-02 0.273E+02 -.744E+00   0.850E-02 -.273E+02 0.714E+00   -.351E-02 -.547E-01 0.643E-01   0.555E-04 -.173E-03 -.326E-04
   -.124E-01 -.144E+02 0.248E+00   0.121E-01 0.143E+02 -.218E+00   -.178E-02 0.605E-01 -.622E-01   0.505E-04 0.477E-03 0.153E-03
   -.612E-02 0.274E+02 -.137E+01   0.672E-02 -.273E+02 0.141E+01   -.168E-02 -.539E-01 -.687E-01   0.479E-05 -.161E-03 -.301E-04
   0.123E-01 -.146E+02 0.120E+01   -.864E-02 0.145E+02 -.124E+01   -.348E-02 0.585E-01 0.723E-01   -.681E-04 0.435E-03 0.696E-04
   0.454E+00 -.132E+03 -.575E+02   -.448E+00 0.131E+03 0.588E+02   0.105E-01 0.136E+01 -.131E+01   0.346E-04 -.161E-02 0.619E-03
   0.165E+01 0.149E+03 0.519E+02   -.165E+01 -.148E+03 -.532E+02   0.809E-02 -.137E+01 0.132E+01   0.808E-04 0.126E-02 -.747E-03
   0.207E+01 -.140E+03 0.394E+02   -.206E+01 0.139E+03 -.407E+02   -.612E-02 0.134E+01 0.133E+01   -.271E-03 -.135E-02 -.132E-02
   0.227E+01 0.152E+03 -.466E+02   -.228E+01 -.151E+03 0.479E+02   0.185E-01 -.141E+01 -.135E+01   0.757E-04 -.717E-05 -.224E-03
   0.913E-01 0.105E+03 0.220E+00   -.654E-01 -.105E+03 -.734E+00   -.262E-01 0.285E+00 0.501E+00   0.240E-03 -.194E-02 -.580E-03
   -.238E+00 -.896E+02 -.137E+01   0.254E+00 0.899E+02 0.189E+01   -.194E-01 -.314E+00 -.515E+00   0.230E-03 0.190E-02 0.353E-03
   0.910E-01 0.106E+03 -.559E+01   -.873E-01 -.107E+03 0.613E+01   -.200E-02 0.301E+00 -.513E+00   0.649E-04 -.179E-02 0.203E-03
   0.133E+00 -.915E+02 0.629E+01   -.109E+00 0.918E+02 -.682E+01   -.212E-01 -.261E+00 0.521E+00   -.324E-03 0.200E-02 -.445E-03
   -.732E-01 -.556E+02 -.157E+01   0.706E-01 0.555E+02 0.162E+01   -.246E-02 0.669E-01 -.129E-02   0.168E-03 0.141E-02 0.322E-04
   -.348E-01 0.688E+02 0.350E+00   0.324E-01 -.687E+02 -.390E+00   -.243E-02 -.614E-01 0.303E-02   0.141E-03 -.124E-02 -.222E-03
   -.671E-01 -.566E+02 -.273E+01   0.498E-01 0.565E+02 0.271E+01   0.913E-02 0.156E-01 -.310E-01   -.832E-04 0.132E-02 -.432E-04
   -.766E-01 0.691E+02 0.118E+01   0.515E-01 -.690E+02 -.116E+01   0.107E-01 -.477E-01 0.160E-01   -.529E-05 -.143E-02 0.285E-05
   -.463E-02 0.276E+02 -.102E+01   0.777E-02 -.276E+02 0.989E+00   -.329E-02 -.619E-01 0.732E-01   0.593E-04 -.259E-03 -.632E-04
   -.112E-01 -.160E+02 -.189E+01   0.130E-01 0.159E+02 0.192E+01   -.212E-02 0.581E-01 -.701E-01   0.762E-04 0.465E-03 -.521E-04
   0.817E-02 0.276E+02 -.128E+00   -.650E-02 -.276E+02 0.165E+00   -.294E-02 -.471E-01 -.763E-01   -.283E-04 -.369E-03 0.331E-04
   -.514E-02 -.154E+02 -.211E+01   0.698E-02 0.153E+02 0.207E+01   -.231E-02 0.572E-01 0.755E-01   -.503E-05 0.536E-03 -.524E-04
   0.240E+01 -.160E+03 -.603E+02   -.242E+01 0.158E+03 0.616E+02   0.213E-01 0.142E+01 -.134E+01   -.170E-03 -.279E-02 0.132E-02
   0.243E+01 0.163E+03 0.433E+02   -.244E+01 -.162E+03 -.446E+02   0.157E-01 -.138E+01 0.136E+01   -.141E-03 0.247E-02 -.164E-02
   0.279E+01 -.162E+03 0.502E+02   -.276E+01 0.161E+03 -.515E+02   -.244E-01 0.139E+01 0.134E+01   -.104E-03 -.194E-02 0.660E-05
   0.247E+01 0.158E+03 -.601E+02   -.243E+01 -.157E+03 0.615E+02   -.294E-01 -.136E+01 -.133E+01   -.205E-04 0.131E-02 0.157E-03
   0.262E+00 0.112E+03 -.232E+00   -.232E+00 -.112E+03 -.273E+00   -.379E-01 0.278E+00 0.502E+00   0.213E-03 -.140E-02 -.755E-04
   0.713E-01 -.996E+02 -.877E+01   -.539E-01 0.999E+02 0.930E+01   -.236E-01 -.288E+00 -.504E+00   0.220E-03 0.115E-02 0.282E-03
   0.215E+00 0.112E+03 -.244E+01   -.203E+00 -.113E+03 0.296E+01   -.907E-02 0.283E+00 -.506E+00   -.101E-03 -.158E-02 0.101E-02
   0.460E-01 -.964E+02 -.524E+01   -.423E-01 0.967E+02 0.468E+01   -.144E-03 -.266E+00 0.557E+00   -.742E-04 0.129E-02 -.636E-03
   -.663E-01 -.611E+02 -.235E+01   0.525E-01 0.611E+02 0.238E+01   0.798E-02 0.525E-01 0.245E-01   0.156E-03 0.121E-02 0.503E-04
   -.478E-01 0.712E+02 -.199E+01   0.348E-01 -.711E+02 0.195E+01   0.749E-02 -.578E-01 -.745E-02   0.138E-03 -.113E-02 0.383E-05
   -.420E-02 -.617E+02 -.182E+00   0.156E-02 0.616E+02 0.160E+00   -.130E-02 0.508E-01 -.301E-01   0.189E-04 0.134E-02 -.214E-03
   -.172E-01 0.704E+02 -.246E+01   0.136E-01 -.703E+02 0.250E+01   0.130E-02 -.781E-01 0.807E-02   0.323E-04 -.120E-02 0.395E-04
   0.585E-02 0.274E+02 0.167E+01   -.421E-02 -.274E+02 -.171E+01   -.268E-02 -.429E-01 0.695E-01   -.589E-04 -.495E-03 -.213E-04
   0.877E-02 -.162E+02 0.172E+01   -.785E-02 0.162E+02 -.168E+01   -.175E-02 0.582E-01 -.709E-01   -.663E-04 0.430E-03 -.258E-05
   -.181E-01 0.273E+02 0.160E+01   0.181E-01 -.273E+02 -.156E+01   -.136E-02 -.514E-01 -.753E-01   0.409E-04 -.396E-03 -.833E-06
   -.657E-02 -.166E+02 0.814E+00   0.673E-02 0.166E+02 -.852E+00   -.173E-02 0.629E-01 0.683E-01   0.212E-04 0.354E-03 -.288E-04
   0.337E+01 -.149E+03 -.370E+02   -.341E+01 0.148E+03 0.383E+02   0.509E-01 0.136E+01 -.129E+01   -.117E-03 -.108E-02 0.128E-02
   0.280E+01 0.163E+03 0.590E+02   -.282E+01 -.162E+03 -.603E+02   0.212E-01 -.133E+01 0.131E+01   -.134E-04 0.409E-03 -.546E-03
   0.389E+01 -.139E+03 0.655E+02   -.385E+01 0.138E+03 -.669E+02   -.556E-01 0.141E+01 0.140E+01   -.354E-03 -.221E-02 -.125E-02
   0.309E+01 0.166E+03 -.472E+02   -.305E+01 -.165E+03 0.486E+02   -.467E-01 -.137E+01 -.135E+01   -.483E-03 0.241E-02 0.161E-02
   0.363E+00 0.109E+03 0.620E+01   -.339E+00 -.109E+03 -.675E+01   -.250E-01 0.260E+00 0.545E+00   -.235E-03 -.145E-02 -.630E-03
   0.373E+00 -.101E+03 0.385E+01   -.345E+00 0.101E+03 -.329E+01   -.353E-01 -.281E+00 -.560E+00   -.245E-03 0.163E-02 0.660E-03
   0.327E+00 0.106E+03 0.190E+01   -.293E+00 -.107E+03 -.137E+01   -.489E-01 0.302E+00 -.520E+00   0.218E-03 -.169E-02 0.244E-03
   0.240E+00 -.103E+03 0.497E+01   -.217E+00 0.103E+03 -.551E+01   -.286E-01 -.279E+00 0.535E+00   0.122E-03 0.165E-02 -.207E-03
   0.457E-01 -.589E+02 0.339E+01   -.479E-01 0.588E+02 -.337E+01   -.237E-03 0.509E-01 0.208E-01   -.168E-03 0.146E-02 0.139E-03
   -.472E-01 0.712E+02 0.215E+01   0.290E-01 -.711E+02 -.217E+01   0.821E-02 -.209E-01 -.334E-01   -.158E-03 -.170E-02 -.287E-05
   -.146E-01 -.572E+02 0.352E+01   0.617E-02 0.572E+02 -.355E+01   0.523E-02 0.600E-01 -.154E-01   0.151E-03 0.146E-02 -.189E-03
   -.433E-01 0.718E+02 0.826E+00   0.434E-01 -.718E+02 -.798E+00   -.324E-02 -.552E-01 0.943E-02   0.939E-04 -.157E-02 0.402E-03
   0.875E-02 0.273E+02 -.753E+00   -.873E-02 -.273E+02 0.718E+00   -.176E-02 -.645E-01 0.649E-01   -.540E-04 -.255E-03 0.134E-04
   0.119E-01 -.143E+02 0.257E+00   -.115E-01 0.143E+02 -.215E+00   -.181E-02 0.510E-01 -.684E-01   -.522E-04 0.328E-03 0.116E-03
   0.927E-02 0.274E+02 -.137E+01   -.618E-02 -.273E+02 0.141E+01   -.420E-02 -.583E-01 -.663E-01   -.305E-05 -.953E-04 -.329E-04
   -.763E-02 -.146E+02 0.121E+01   0.923E-02 0.145E+02 -.124E+01   -.216E-02 0.616E-01 0.700E-01   0.701E-04 0.359E-03 0.594E-04
   0.491E+01 -.134E+03 -.576E+02   -.491E+01 0.133E+03 0.589E+02   0.122E-01 0.136E+01 -.130E+01   0.124E-03 0.516E-04 -.186E-03
   0.318E+01 0.151E+03 0.522E+02   -.320E+01 -.149E+03 -.535E+02   0.133E-01 -.134E+01 0.131E+01   -.407E-04 0.118E-02 -.836E-03
   0.367E+01 -.136E+03 0.380E+02   -.367E+01 0.135E+03 -.394E+02   0.595E-03 0.135E+01 0.135E+01   -.505E-04 -.922E-03 -.116E-02
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 -----------------------------------------------------------------------------------------------
   0.456E+03 0.281E+00 -.112E+01   -.192E-12 -.260E-11 0.298E-12   -.456E+03 -.129E+00 0.116E+01   -.112E-01 0.182E-01 0.691E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.002053     -0.006550      0.038099
      0.00000     12.39458      3.05075        -0.000240      0.015605     -0.036993
      1.93346     10.46111      5.78509        -0.000073     -0.011679     -0.033616
      1.93346     12.39458      1.68358        -0.000883      0.015252      0.031026
      0.01971     18.24813      4.40609         0.009897     -0.014928      0.002518
      0.01671      4.59831      3.05609         0.003804      0.029193      0.000748
      1.95176     18.24298      5.79258         0.023370     -0.008960      0.023816
      1.95026      4.60497      1.67164         0.014234      0.016578     -0.023931
     -0.00601      6.58112      4.40082        -0.002212      0.010460     -0.002880
     -0.00037     16.26866      3.06219        -0.008459     -0.012280      0.009146
      1.92505      6.58974      5.79655         0.006857     -0.019736      0.007792
      1.93242     16.26553      1.67120         0.006250      0.015534     -0.015805
      0.00000     14.32804      4.41792        -0.003564     -0.003856      0.033645
      0.00000      8.52765      3.05075        -0.006148      0.000302     -0.039200
      1.93346     14.32804      5.78509        -0.009231     -0.036501     -0.047873
      1.93346      8.52765      1.68358        -0.006996      0.030252      0.039834
      0.00000     10.46111      9.88659        -0.001560     -0.014431      0.033588
      0.00000     12.39458      8.51942        -0.001926      0.015573     -0.032109
      1.93346     10.46111     11.25376        -0.000950     -0.015932     -0.027827
      1.93346     12.39458      7.15225         0.000253      0.014892      0.031301
      0.01393     18.25074      9.87278         0.016210     -0.024593     -0.001693
      0.01968      4.60787      8.53071         0.007051      0.010375      0.003747
      1.94794     18.24432     11.25827         0.006821     -0.016408      0.014251
      1.95193      4.61068      7.14332         0.008771      0.011074     -0.020052
     -0.00238      6.58848      9.87367         0.000034     -0.013262     -0.014841
     -0.00181     16.26824      8.53359        -0.003219     -0.002580      0.004561
      1.93174      6.58940     11.26346         0.001891     -0.013252      0.019671
      1.93035     16.26417      7.14090         0.002645      0.024266     -0.017474
      0.00000     14.32804      9.88659        -0.004752     -0.022401      0.045239
      0.00000      8.52765      8.51942        -0.004478      0.024475     -0.037359
      1.93346     14.32804     11.25376        -0.008161     -0.045388     -0.049483
      1.93346      8.52765      7.15225        -0.014284      0.035177      0.038798
      0.00000     10.46111     15.35526         0.000045     -0.014812      0.042756
      0.00000     12.39458     13.98809        -0.000189      0.016262     -0.035448
      1.93346     10.46111      0.31642        -0.001170     -0.006750     -0.039086
      1.93346     12.39458     12.62092        -0.000338      0.013127      0.038811
      0.01685     18.24608     15.33878         0.010595     -0.017175     -0.005149
      0.02227      4.60446     13.99858         0.005363      0.032108      0.010041
      1.95005     18.24306      0.32190         0.005084     -0.007529      0.017289
      1.95455      4.61076     12.60955         0.007178      0.011479     -0.009715
     -0.00303      6.58715     15.34110        -0.007353     -0.013044     -0.002296
     -0.00313     16.26383     13.99801        -0.005914      0.017728      0.017900
      1.92842      6.58836      0.32926         0.002911     -0.021788      0.008123
      1.92791     16.26596     12.60462         0.003597      0.012445     -0.000524
      0.00000     14.32804     15.35526        -0.005520     -0.034685      0.053298
      0.00000      8.52765     13.98809        -0.005232      0.023186     -0.046603
      1.93346     14.32804      0.31642        -0.003793     -0.026036     -0.052696
      1.93346      8.52765     12.62092        -0.002069      0.019639      0.044531
      3.86693     10.46111      4.41792        -0.000978     -0.001525      0.027884
      3.86693     12.39458      3.05075        -0.000774      0.013757     -0.028788
      5.80039     10.46111      5.78509        -0.001154     -0.011860     -0.034847
      5.80039     12.39458      1.68358        -0.001421      0.015100      0.029947
      3.88712     18.24495      4.40835         0.007062     -0.019657     -0.014724
      3.88384      4.61096      3.05830         0.001509      0.008755      0.016006
      5.82269     18.24513      5.79412        -0.013091     -0.011511      0.014329
      5.81773      4.61175      1.67105        -0.004805     -0.003228     -0.009876
      3.85933      6.59102      4.40494        -0.000670     -0.028144     -0.006584
      3.86741     16.26495      3.06312        -0.007512      0.022446      0.000873
      5.79605      6.59021      5.79473        -0.013679     -0.019835      0.005932
      5.80039     16.26579      1.67011        -0.005421      0.009273     -0.008476
      3.86693     14.32804      4.41792        -0.002482     -0.027198      0.039656
      3.86693      8.52765      3.05075        -0.010048      0.043646     -0.046665
      5.80039     14.32804      5.78509        -0.002892     -0.025337     -0.044447
      5.80039      8.52765      1.68358        -0.002915      0.032499      0.037410
      3.86693     10.46111      9.88659        -0.001664     -0.013715      0.029697
      3.86693     12.39458      8.51942        -0.001283      0.012103     -0.026407
      5.80039     10.46111     11.25376        -0.000974     -0.015995     -0.027722
      5.80039     12.39458      7.15225        -0.000361      0.015779      0.033062
      3.88257     18.23874      9.87554         0.009508     -0.008825     -0.007717
      3.88993      4.60648      8.52546         0.001610      0.024143      0.008801
      5.81613     18.24057     11.26060         0.000669     -0.004542      0.012253
      5.82340      4.60973      7.13845         0.002932      0.017563     -0.005157
      3.86696      6.58727      9.87204        -0.008218     -0.021036     -0.014385
      3.86428     16.26197      8.53109        -0.001723      0.019183      0.001278
      5.79908      6.58856     11.26635        -0.000785     -0.010230      0.011422
      5.79927     16.26571      7.14149        -0.005118      0.013094     -0.017108
      3.86693     14.32804      9.88659        -0.004695     -0.052666      0.050142
      3.86693      8.52765      8.51942         0.000006      0.019412     -0.036505
      5.80039     14.32804     11.25376        -0.006770     -0.040382     -0.044474
      5.80039      8.52765      7.15225        -0.003262      0.033720      0.035665
      3.86693     10.46111     15.35526        -0.000585     -0.012970      0.038893
      3.86693     12.39458     13.98809        -0.000596      0.015682     -0.032123
      5.80039     10.46111      0.31642        -0.002866     -0.005228     -0.036896
      5.80039     12.39458     12.62092        -0.001895      0.012495      0.038190
      3.88469     18.24418     15.34388         0.007160     -0.013753     -0.014404
      3.88712      4.61063     13.99488         0.009401      0.026448      0.016140
      5.81996     18.24403      0.32342         0.005566     -0.005697      0.013790
      5.82365      4.60958     12.61198        -0.000405      0.011166     -0.011573
      3.86173      6.59000     15.34229         0.005925     -0.025199     -0.001866
      3.86176     16.26430     13.99842        -0.002907      0.020806      0.015590
      5.79694      6.59056      0.32644        -0.003950     -0.014226      0.010879
      5.79620     16.26394     12.60925         0.000851      0.015444     -0.015469
      3.86693     14.32804     15.35526        -0.010126     -0.034688      0.049331
      3.86693      8.52765     13.98809        -0.008847      0.038294     -0.046675
      5.80039     14.32804      0.31642        -0.001342     -0.024336     -0.055867
      5.80039      8.52765     12.62092        -0.003819      0.022218      0.050788
      7.33072     24.94369      8.62334        -0.006683     -0.005883     -0.016132
      0.09540      3.28398      4.11903         0.017718      0.025277      0.031743
      2.03242      3.30170      0.59370         0.020872      0.005516      0.011250
      0.09596      3.30362      9.60677         0.017698      0.002129      0.000849
      2.03267      3.31104      6.06027         0.002617     -0.015671     -0.004449
      0.10262      3.30150     15.07680        -0.017813     -0.003844      0.016581
      2.03486      3.30758     11.53228         0.006198     -0.015172     -0.010184
      3.96398      3.31062      4.13889         0.004094     -0.014556      0.003003
      5.89975      3.30815      0.59367         0.016522     -0.018034      0.004290
      3.96721      3.30623      9.60634        -0.009797     -0.011344      0.019864
      5.91077      3.30974      6.05717        -0.011335     -0.025298      0.008839
      3.96239      3.30753     15.07179        -0.009896     -0.016850      0.030748
      5.90418      3.30995     11.53046        -0.004897     -0.021617     -0.000704
      0.09806     19.55732      3.33721         0.019258     -0.004776     -0.026273
      2.03563     19.54629      6.86946         0.009400      0.011159      0.003310
      0.09530     19.55608      8.79913         0.005027     -0.005294     -0.011404
      2.03540     19.54518     12.33763         0.011191      0.008014      0.000499
      0.10078     19.54719     14.25851        -0.004128      0.006972     -0.004267
      2.03251     19.54461      1.40190         0.007471      0.010103      0.006056
      3.96309     19.54297      3.32513         0.004723      0.014163     -0.011912
      5.90972     19.54986      6.87159        -0.007750      0.020962     -0.003253
      3.96672     19.53976      8.79628         0.007263      0.017787     -0.012284
      5.89809     19.54790     12.33361         0.009082      0.016798      0.002638
      3.96646     19.54504     14.26408        -0.011401      0.012682     -0.019229
      5.90568     19.54291      1.40587        -0.008039      0.022044     -0.003732
      7.07786      3.21352      4.77813        -0.003609      0.004983     -0.003949
      1.27481      3.22438     -0.05728        -0.007499      0.002898     -0.009910
      7.07387      3.23050     10.26096        -0.002130      0.008534     -0.000851
      1.27531      3.22634      5.41141        -0.012424      0.003772     -0.001056
      7.08027      3.22515     15.73116         0.003919      0.015601     -0.027566
      1.27486      3.22776     10.88481        -0.001642      0.001673     -0.009530
      3.20411      3.23764      4.78838         0.013189     -0.002393      0.005346
      5.14093      3.22517     -0.05389        -0.015100      0.011838     -0.019681
      3.20754      3.23305     10.25683         0.019784     -0.001176     -0.010988
      5.14680      3.21963      5.41600        -0.001943      0.030133     -0.012230
      3.20307      3.23239     15.72263         0.028124      0.002332     -0.012879
      5.14402      3.23104     10.88260        -0.004650      0.005706     -0.005929
      7.07925     19.62899      2.67961        -0.010010     -0.005272      0.003093
      1.27679     19.63265      7.51642        -0.004983     -0.003505      0.010933
      7.08063     19.62467      8.13524        -0.005114     -0.006068      0.019880
      1.27804     19.62208     12.98870        -0.012359      0.001695      0.010515
      7.07832     19.62805     13.60591        -0.003729     -0.019006      0.011912
      1.27708     19.62476      2.05424        -0.014693     -0.003004      0.001376
      3.20567     19.61244      2.67172         0.012027      0.004506      0.007504
      5.15284     19.63083      7.52247        -0.025319     -0.025288      0.001568
      3.20692     19.61693      8.14737         0.013359      0.004798     -0.008958
      5.14144     19.62541     12.98514        -0.006554     -0.005579      0.012168
      3.20883     19.62010     13.61165         0.013953     -0.005944      0.009202
      5.14511     19.62493      2.05290        -0.000622     -0.013969      0.003777
      6.58106     27.03319     10.36834         0.032317      0.027763     -0.014607
      5.49988     26.18223     11.49237        -0.044572      0.000569     -0.016137
      7.25600     26.21350     11.79608         0.015944     -0.027873      0.063272
      7.06745     23.46300     11.69162         0.022171      0.015792      0.068181
      5.33396     23.77452     11.41692        -0.045472      0.001251     -0.016741
      6.27189     22.85601     10.21999         0.031252     -0.027196     -0.010555
      6.32493     27.15947      7.20276         0.020905      0.004228     -0.011885
      6.59243     26.44340      5.59519        -0.012267     -0.028598     -0.049373
      4.96955     26.40365      6.33360        -0.050981      0.000945      0.020182
      4.80751     23.95648      6.25630        -0.055266      0.002805      0.017685
      6.41363     23.74975      5.50916        -0.006526      0.033079     -0.049737
      6.04794     22.97459      7.06841         0.021741     -0.005944     -0.015245
      0.46560     26.15988      8.59303         0.003876     -0.001194      0.000726
      0.30913     23.63414      8.50376        -0.002511     -0.002293      0.002205
      6.62896     24.93347     10.20485         0.018502     -0.006986     -0.024165
      6.36152     25.05418      7.19578         0.024906     -0.011249      0.012553
      6.48877     26.13988     11.00108        -0.008182     -0.029015     -0.005555
      6.31609     23.70567     10.91542        -0.003276      0.028222     -0.022057
      6.04920     26.31675      6.55229         0.025210      0.032099      0.017804
      5.88827     23.88664      6.47468         0.028602     -0.030612      0.026782
 -----------------------------------------------------------------------------------
    total drift:                               -0.021631      0.170439      0.038823


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6904838168 eV

  energy  without entropy=     -902.7804352052  energy(sigma->0) =     -902.72046761
 
 d Force = 0.3134919E-02[ 0.193E-02, 0.434E-02]  d Energy = 0.3162902E-02-0.280E-04
 d Force =-0.8359218E+01[-0.836E+01,-0.836E+01]  d Ewald  =-0.8359217E+01-0.110E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.003163  1 .order   -0.003135   -0.004342   -0.001928
  (g-gl).g = 0.912E-02      g.g   = 0.882E-02  gl.gl    = 0.152E-01
 g(Force)  = 0.882E-02   g(Stress)= 0.000E+00 ortho     = 0.779E-04
 gamma     =   0.59913
 trial     =   0.48949
 opt step  =   0.88030  (harmonic =   0.88030) maximal distance =0.00632789
 next E    =  -902.691225   (d E  =  -0.00390)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2606330E-04  (-0.2746745E-01)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.7153591 magnetization 

  free energy =  -0.902690503330E+03  energy without entropy=  -0.902781098784E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8596019E-03  (-0.9413913E-03)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.7206646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7750
  0.7750

  free energy =  -0.902691362932E+03  energy without entropy=  -0.902780092145E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.3096931E-04  (-0.3164013E-04)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.7196341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7060
  0.7060  0.7060

  free energy =  -0.902691331963E+03  energy without entropy=  -0.902783135735E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2599735E-04  (-0.1686925E-04)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.7203235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0694
  1.8114  1.0529  0.3439

  free energy =  -0.902691305965E+03  energy without entropy=  -0.902780021077E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1908566E-04  (-0.1013339E-04)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.7191166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0792
  2.1034  0.9356  0.9356  0.3423

  free energy =  -0.902691286880E+03  energy without entropy=  -0.902781363785E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.4307694E-05  (-0.4564072E-05)
 number of electron     595.9999836 magnetization 
 augmentation part       -4.7191166 magnetization 

  free energy =  -0.902691291187E+03  energy without entropy=  -0.902781253752E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6431       2 -87.6424       3 -87.6401       4 -87.6405       5 -88.0185
       6 -88.0186       7 -88.0166       8 -88.0170       9 -87.6301      10 -87.6284
      11 -87.6248      12 -87.6273      13 -87.6520      14 -87.6529      15 -87.6479
      16 -87.6489      17 -87.6408      18 -87.6411      19 -87.6396      20 -87.6398
      21 -88.0159      22 -88.0195      23 -88.0152      24 -88.0225      25 -87.6256
      26 -87.6243      27 -87.6265      28 -87.6234      29 -87.6503      30 -87.6496
      31 -87.6472      32 -87.6497      33 -87.6409      34 -87.6405      35 -87.6398
      36 -87.6398      37 -88.0261      38 -88.0259      39 -88.0236      40 -88.0191
      41 -87.6255      42 -87.6253      43 -87.6253      44 -87.6249      45 -87.6498
      46 -87.6501      47 -87.6490      48 -87.6493      49 -87.6395      50 -87.6399
      51 -87.6397      52 -87.6406      53 -88.0170      54 -88.0130      55 -88.0267
      56 -88.0152      57 -87.6230      58 -87.6260      59 -87.6251      60 -87.6260
      61 -87.6489      62 -87.6471      63 -87.6494      64 -87.6488      65 -87.6406
      66 -87.6392      67 -87.6401      68 -87.6400      69 -88.0085      70 -88.0212
      71 -88.0155      72 -88.0216      73 -87.6283      74 -87.6205      75 -87.6265
      76 -87.6268      77 -87.6470      78 -87.6510      79 -87.6481      80 -87.6496
      81 -87.6390      82 -87.6392      83 -87.6395      84 -87.6398      85 -88.0186
      86 -88.0151      87 -88.0237      88 -88.0228      89 -87.6242      90 -87.6266
      91 -87.6235      92 -87.6244      93 -87.6494      94 -87.6477      95 -87.6491
      96 -87.6494      97 -86.2292      98 -74.8141      99 -74.8173     100 -74.8137
     101 -74.8335     102 -74.8243     103 -74.8248     104 -74.8037     105 -74.8212
     106 -74.8169     107 -74.8295     108 -74.8063     109 -74.8314     110 -74.8157
     111 -74.8189     112 -74.8030     113 -74.8134     114 -74.8219     115 -74.8274
     116 -74.8063     117 -74.8413     118 -74.8067     119 -74.8190     120 -74.8099
     121 -74.8195     122 -38.2039     123 -38.2067     124 -38.1992     125 -38.2354
     126 -38.2026     127 -38.2257     128 -38.1860     129 -38.2234     130 -38.1989
     131 -38.2223     132 -38.1872     133 -38.2276     134 -38.2106     135 -38.2290
     136 -38.1911     137 -38.2139     138 -38.2118     139 -38.2328     140 -38.1915
     141 -38.2335     142 -38.1905     143 -38.2217     144 -38.1961     145 -38.2165
     146 -35.0149     147 -34.7793     148 -34.6873     149 -34.6892     150 -34.7807
     151 -35.0025     152 -34.9946     153 -34.7064     154 -34.7672     155 -34.7706
     156 -34.7037     157 -34.9900     158 -33.4592     159 -33.4520     160 -65.9944
     161 -65.9961     162 -52.1169     163 -52.1142     164 -52.1042     165 -52.1014
 
 
 
 E-fermi :   2.2580     XC(G=0):  -6.8084     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4963      2.00000
      2     -19.4952      2.00000
      3     -19.4679      2.00000
      4     -19.4655      2.00000
      5     -19.4649      2.00000
      6     -19.4630      2.00000
      7     -19.0255      2.00000
      8     -19.0249      2.00000
      9     -19.0228      2.00000
     10     -19.0180      2.00000
     11     -19.0129      2.00000
     12     -19.0126      2.00000
     13     -19.0061      2.00000
     14     -19.0056      2.00000
     15     -19.0037      2.00000
     16     -19.0030      2.00000
     17     -18.9979      2.00000
     18     -18.9943      2.00000
     19     -18.6072      2.00000
     20     -18.6034      2.00000
     21     -18.6028      2.00000
     22     -18.6021      2.00000
     23     -18.5637      2.00000
     24     -18.5618      2.00000
     25     -15.4116      2.00000
     26     -15.1757      2.00000
     27     -10.5528      2.00000
     28     -10.4941      2.00000
     29     -10.2373      2.00000
     30      -9.9057      2.00000
     31      -9.7677      2.00000
     32      -9.7673      2.00000
     33      -9.4561      2.00000
     34      -9.4556      2.00000
     35      -9.4414      2.00000
     36      -9.0373      2.00000
     37      -9.0361      2.00000
     38      -8.9267      2.00000
     39      -8.7611      2.00000
     40      -8.6197      2.00000
     41      -8.6167      2.00000
     42      -8.3969      2.00000
     43      -8.3968      2.00000
     44      -8.3550      2.00000
     45      -8.2863      2.00000
     46      -8.2847      2.00000
     47      -8.2613      2.00000
     48      -8.2597      2.00000
     49      -8.1240      2.00000
     50      -8.1227      2.00000
     51      -8.1210      2.00000
     52      -8.1188      2.00000
     53      -8.1161      2.00000
     54      -8.1079      2.00000
     55      -8.1075      2.00000
     56      -8.0457      2.00000
     57      -8.0393      2.00000
     58      -8.0283      2.00000
     59      -8.0254      2.00000
     60      -8.0218      2.00000
     61      -8.0210      2.00000
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    259      -0.5226      2.00000
    260      -0.5220      2.00000
    261      -0.5182      2.00000
    262      -0.5181      2.00000
    263      -0.5057      2.00000
    264      -0.5051      2.00000
    265      -0.5044      2.00000
    266      -0.5038      2.00000
    267      -0.3803      2.00000
    268      -0.3769      2.00000
    269      -0.2567      2.00000
    270      -0.2553      2.00000
    271      -0.2546      2.00000
    272      -0.2544      2.00000
    273      -0.1574      2.00000
    274      -0.1570      2.00000
    275      -0.0931      2.00000
    276      -0.0917      2.00000
    277      -0.0638      2.00000
    278      -0.0629      2.00000
    279       0.0230      2.00000
    280       0.0257      2.00000
    281       0.0287      2.00000
    282       0.0305      2.00000
    283       0.1038      2.00000
    284       0.1063      2.00000
    285       0.1067      2.00000
    286       0.1082      2.00000
    287       0.4305      2.00000
    288       0.4316      2.00000
    289       0.4320      2.00000
    290       0.4336      2.00000
    291       0.6029      2.00000
    292       0.6037      2.00000
    293       0.6046      2.00000
    294       0.6049      2.00000
    295       0.6514      2.00000
    296       0.6543      2.00000
    297       1.7237      2.00104
    298       2.0944      1.98905
    299       2.5006     -0.07087
    300       2.5042     -0.07090
    301       2.7667     -0.00190
    302       2.7682     -0.00184
    303       3.0175     -0.00000
    304       3.0201     -0.00000
    305       3.3163     -0.00000
    306       3.3207     -0.00000
    307       3.3234     -0.00000
    308       3.3246     -0.00000
    309       3.3251     -0.00000
    310       3.3263     -0.00000
    311       3.4242     -0.00000
    312       3.4251     -0.00000
    313       3.4258     -0.00000
    314       3.4263     -0.00000
    315       3.6477     -0.00000
    316       3.6513     -0.00000
    317       3.6681     -0.00000
    318       3.6688     -0.00000
    319       3.6716     -0.00000
    320       3.6724     -0.00000
    321       3.6973     -0.00000
    322       3.7015     -0.00000
    323       3.7060     -0.00000
    324       3.7070     -0.00000
    325       3.7790     -0.00000
    326       3.7828     -0.00000
    327       3.7834     -0.00000
    328       3.7867     -0.00000
    329       4.0695     -0.00000
    330       4.0703     -0.00000
    331       4.0726     -0.00000
    332       4.0737     -0.00000
    333       4.1169     -0.00000
    334       4.1173     -0.00000
    335       4.2125     -0.00000
    336       4.2135     -0.00000
    337       4.2250     -0.00000
    338       4.2264     -0.00000
    339       4.4025     -0.00000
    340       4.4046     -0.00000
    341       4.4056     -0.00000
    342       4.4061     -0.00000
    343       4.4982     -0.00000
    344       4.4992     -0.00000
    345       4.5002     -0.00000
    346       4.5005     -0.00000
    347       4.5015     -0.00000
    348       4.5030     -0.00000
    349       4.5523     -0.00000
    350       4.5532     -0.00000
    351       4.5537     -0.00000
    352       4.5542     -0.00000
    353       4.5932     -0.00000
    354       4.6006     -0.00000
    355       4.8301     -0.00000
    356       4.8308     -0.00000
    357       4.8332     -0.00000
    358       4.8336     -0.00000
    359       4.9579     -0.00000
    360       4.9608     -0.00000
    361       5.0005     -0.00000
    362       5.0011     -0.00000
    363       5.0012     -0.00000
    364       5.0015     -0.00000
    365       5.0068     -0.00000
    366       5.0093     -0.00000
    367       5.1321     -0.00000
    368       5.1341     -0.00000
    369       5.1369     -0.00000
    370       5.1381     -0.00000
    371       5.1537     -0.00000
    372       5.1610     -0.00000
    373       5.3186     -0.00000
    374       5.3259     -0.00000
    375       5.3642     -0.00000
    376       5.3663     -0.00000
    377       5.3676     -0.00000
    378       5.3692     -0.00000
    379       5.4198     -0.00000
    380       5.4206     -0.00000
    381       5.4225     -0.00000
    382       5.4239     -0.00000
    383       5.6541     -0.00000
    384       5.6838     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.415  36.862  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.000  -0.002   0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.000   0.002   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892   0.000   0.000  -0.648  -0.000
  0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23560.84309-33653.54226 24013.94476    57.84332   -44.70279    99.35127
  Hartree 30438.22276-24497.59458 29773.30404    35.96257   -43.54148    70.68493
  E(xc)   -2173.97649 -2177.14672 -2170.87676     0.07793     0.04144     0.08138
  Local  -61424.59206 50644.93083-61124.50844   -90.99653    89.94481  -167.79827
  n-local  2964.76482  2971.31170  2982.11154     0.74049    -0.15578     0.69310
  augment  -398.13878  -385.40219  -397.61844    -0.12352    -0.06736    -0.08508
  Kinetic  6765.30277  6813.95453  6611.26241    -3.50099    -1.41623    -2.93898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.2228888    -21.1376766    -50.0298647      0.0032724      0.1026086     -0.0116494
  in kB       -2.3166979     -9.3759626    -22.1915659      0.0014515      0.0455137     -0.0051673
  external PRESSURE =     -11.2947421 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.533E-02 0.275E+02 0.169E+01   0.436E-02 -.274E+02 -.171E+01   -.123E-02 -.534E-01 0.582E-01   0.492E-04 -.436E-03 -.505E-04
   -.196E-02 -.163E+02 0.170E+01   0.457E-02 0.162E+02 -.167E+01   -.309E-02 0.551E-01 -.623E-01   0.529E-04 0.346E-03 0.382E-04
   0.192E-01 0.273E+02 0.160E+01   -.158E-01 -.273E+02 -.156E+01   -.355E-02 -.553E-01 -.742E-01   -.323E-04 -.412E-03 -.175E-04
   0.816E-02 -.166E+02 0.817E+00   -.668E-02 0.166E+02 -.853E+00   -.253E-02 0.585E-01 0.681E-01   -.159E-04 0.393E-03 -.131E-04
   0.138E+01 -.148E+03 -.357E+02   -.138E+01 0.147E+03 0.370E+02   0.581E-02 0.136E+01 -.132E+01   0.129E-03 -.218E-02 0.113E-02
   0.219E+01 0.163E+03 0.580E+02   -.219E+01 -.162E+03 -.593E+02   0.978E-02 -.130E+01 0.138E+01   0.685E-06 0.326E-02 -.128E-02
   0.201E+01 -.142E+03 0.647E+02   -.201E+01 0.141E+03 -.660E+02   0.219E-01 0.134E+01 0.134E+01   -.441E-05 0.369E-03 0.661E-03
   0.244E+01 0.167E+03 -.474E+02   -.244E+01 -.165E+03 0.487E+02   0.181E-01 -.135E+01 -.137E+01   0.335E-03 0.750E-03 0.385E-03
   0.145E+00 0.109E+03 0.661E+01   -.127E+00 -.109E+03 -.708E+01   -.231E-01 0.313E+00 0.476E+00   0.198E-03 -.149E-02 -.612E-03
   0.107E+00 -.101E+03 0.379E+01   -.827E-01 0.101E+03 -.328E+01   -.354E-01 -.345E+00 -.507E+00   0.231E-03 0.160E-02 0.658E-03
   0.365E+00 0.107E+03 0.186E+01   -.333E+00 -.107E+03 -.133E+01   -.238E-01 0.303E+00 -.529E+00   -.144E-03 -.139E-02 -.691E-05
   0.135E+00 -.103E+03 0.488E+01   -.134E+00 0.103E+03 -.542E+01   0.556E-02 -.283E+00 0.535E+00   -.801E-04 0.120E-02 -.101E-03
   -.276E-01 -.590E+02 0.355E+01   0.232E-01 0.589E+02 -.349E+01   0.706E-03 0.104E+00 -.289E-01   0.135E-03 0.127E-02 0.144E-03
   -.588E-01 0.714E+02 0.187E+01   0.478E-01 -.713E+02 -.195E+01   0.465E-02 -.103E+00 0.404E-01   0.126E-03 -.149E-02 0.447E-04
   -.342E-01 -.573E+02 0.353E+01   0.181E-01 0.572E+02 -.355E+01   0.687E-02 0.373E-01 -.306E-01   -.117E-03 0.129E-02 -.177E-03
   -.405E-02 0.718E+02 0.883E+00   -.574E-02 -.717E+02 -.840E+00   0.289E-02 -.586E-01 -.167E-02   -.693E-04 -.145E-02 0.250E-03
   -.457E-02 0.273E+02 -.750E+00   0.624E-02 -.273E+02 0.719E+00   -.344E-02 -.549E-01 0.645E-01   0.461E-04 -.178E-03 -.313E-04
   -.102E-01 -.144E+02 0.246E+00   0.992E-02 0.143E+02 -.215E+00   -.176E-02 0.606E-01 -.623E-01   0.424E-04 0.359E-03 0.115E-03
   -.545E-02 0.274E+02 -.137E+01   0.590E-02 -.273E+02 0.141E+01   -.156E-02 -.547E-01 -.680E-01   0.276E-05 -.164E-03 -.322E-04
   0.109E-01 -.146E+02 0.120E+01   -.732E-02 0.145E+02 -.123E+01   -.339E-02 0.594E-01 0.716E-01   -.563E-04 0.326E-03 0.393E-04
   0.418E+00 -.132E+03 -.574E+02   -.413E+00 0.131E+03 0.587E+02   0.924E-02 0.137E+01 -.131E+01   0.345E-04 -.138E-02 0.489E-03
   0.160E+01 0.149E+03 0.519E+02   -.161E+01 -.148E+03 -.532E+02   0.857E-02 -.137E+01 0.131E+01   0.781E-04 0.116E-02 -.627E-03
   0.202E+01 -.140E+03 0.393E+02   -.201E+01 0.139E+03 -.406E+02   -.759E-02 0.136E+01 0.134E+01   -.218E-03 -.123E-02 -.118E-02
   0.223E+01 0.152E+03 -.466E+02   -.224E+01 -.151E+03 0.479E+02   0.140E-01 -.140E+01 -.134E+01   0.605E-04 -.279E-05 -.283E-03
   0.109E+00 0.105E+03 0.171E+00   -.817E-01 -.105E+03 -.692E+00   -.295E-01 0.304E+00 0.510E+00   0.191E-03 -.153E-02 -.458E-03
   -.225E+00 -.895E+02 -.134E+01   0.241E+00 0.898E+02 0.186E+01   -.220E-01 -.328E+00 -.521E+00   0.186E-03 0.157E-02 0.280E-03
   0.954E-01 0.106E+03 -.558E+01   -.912E-01 -.106E+03 0.611E+01   -.405E-02 0.317E+00 -.521E+00   0.471E-04 -.143E-02 0.152E-03
   0.118E+00 -.915E+02 0.626E+01   -.954E-01 0.917E+02 -.680E+01   -.187E-01 -.274E+00 0.532E+00   -.264E-03 0.165E-02 -.347E-03
   -.651E-01 -.556E+02 -.156E+01   0.627E-01 0.555E+02 0.161E+01   -.239E-02 0.695E-01 -.276E-02   0.137E-03 0.117E-02 0.391E-04
   -.270E-01 0.688E+02 0.321E+00   0.251E-01 -.687E+02 -.362E+00   -.256E-02 -.663E-01 0.695E-02   0.111E-03 -.104E-02 -.182E-03
   -.692E-01 -.566E+02 -.273E+01   0.519E-01 0.565E+02 0.271E+01   0.915E-02 0.169E-01 -.298E-01   -.683E-04 0.110E-02 -.133E-04
   -.768E-01 0.691E+02 0.118E+01   0.512E-01 -.690E+02 -.115E+01   0.110E-01 -.505E-01 0.130E-01   -.686E-05 -.117E-02 0.656E-05
   -.218E-02 0.276E+02 -.101E+01   0.527E-02 -.276E+02 0.983E+00   -.327E-02 -.612E-01 0.734E-01   0.475E-04 -.211E-03 -.519E-04
   -.828E-02 -.160E+02 -.188E+01   0.101E-01 0.159E+02 0.192E+01   -.222E-02 0.588E-01 -.702E-01   0.606E-04 0.398E-03 -.234E-04
   0.785E-02 0.276E+02 -.121E+00   -.624E-02 -.276E+02 0.157E+00   -.290E-02 -.475E-01 -.754E-01   -.236E-04 -.291E-03 0.319E-04
   -.544E-02 -.154E+02 -.211E+01   0.716E-02 0.153E+02 0.207E+01   -.222E-02 0.571E-01 0.750E-01   -.563E-05 0.437E-03 -.265E-04
   0.233E+01 -.160E+03 -.602E+02   -.234E+01 0.158E+03 0.615E+02   0.224E-01 0.145E+01 -.135E+01   -.137E-03 -.261E-02 0.108E-02
   0.237E+01 0.163E+03 0.432E+02   -.238E+01 -.162E+03 -.446E+02   0.134E-01 -.139E+01 0.136E+01   -.110E-03 0.214E-02 -.134E-02
   0.274E+01 -.162E+03 0.502E+02   -.270E+01 0.161E+03 -.515E+02   -.276E-01 0.141E+01 0.135E+01   -.850E-04 -.185E-02 0.325E-04
   0.242E+01 0.159E+03 -.601E+02   -.238E+01 -.157E+03 0.614E+02   -.303E-01 -.138E+01 -.134E+01   -.219E-04 0.118E-02 0.161E-03
   0.274E+00 0.112E+03 -.262E+00   -.242E+00 -.112E+03 -.247E+00   -.401E-01 0.291E+00 0.508E+00   0.173E-03 -.114E-02 -.597E-04
   0.896E-01 -.995E+02 -.873E+01   -.702E-01 0.998E+02 0.926E+01   -.269E-01 -.300E+00 -.512E+00   0.177E-03 0.849E-03 0.227E-03
   0.214E+00 0.112E+03 -.238E+01   -.202E+00 -.113E+03 0.290E+01   -.855E-02 0.295E+00 -.517E+00   -.860E-04 -.131E-02 0.811E-03
   0.442E-01 -.963E+02 -.527E+01   -.403E-01 0.966E+02 0.472E+01   0.854E-03 -.275E+00 0.565E+00   -.634E-04 0.100E-02 -.495E-03
   -.601E-01 -.611E+02 -.233E+01   0.461E-01 0.611E+02 0.236E+01   0.796E-02 0.559E-01 0.214E-01   0.123E-03 0.101E-02 0.549E-04
   -.414E-01 0.712E+02 -.199E+01   0.285E-01 -.711E+02 0.196E+01   0.739E-02 -.620E-01 -.439E-02   0.111E-03 -.958E-03 -.588E-05
   -.435E-02 -.617E+02 -.194E+00   0.159E-02 0.616E+02 0.169E+00   -.129E-02 0.532E-01 -.271E-01   0.132E-04 0.111E-02 -.176E-03
   -.139E-01 0.704E+02 -.244E+01   0.106E-01 -.703E+02 0.248E+01   0.124E-02 -.810E-01 0.523E-02   0.241E-04 -.101E-02 0.205E-04
   0.320E-02 0.274E+02 0.167E+01   -.164E-02 -.274E+02 -.171E+01   -.264E-02 -.433E-01 0.690E-01   -.492E-04 -.413E-03 -.106E-04
   0.621E-02 -.162E+02 0.172E+01   -.513E-02 0.162E+02 -.168E+01   -.188E-02 0.584E-01 -.703E-01   -.534E-04 0.359E-03 -.102E-04
   -.177E-01 0.273E+02 0.160E+01   0.178E-01 -.273E+02 -.156E+01   -.142E-02 -.513E-01 -.751E-01   0.340E-04 -.348E-03 -.649E-06
   -.668E-02 -.166E+02 0.816E+00   0.697E-02 0.166E+02 -.853E+00   -.181E-02 0.630E-01 0.679E-01   0.157E-04 0.314E-03 -.283E-04
   0.335E+01 -.149E+03 -.369E+02   -.339E+01 0.148E+03 0.382E+02   0.434E-01 0.136E+01 -.129E+01   -.116E-03 -.972E-03 0.114E-02
   0.278E+01 0.163E+03 0.590E+02   -.280E+01 -.162E+03 -.602E+02   0.194E-01 -.132E+01 0.129E+01   -.311E-04 0.298E-03 -.410E-03
   0.376E+01 -.139E+03 0.654E+02   -.373E+01 0.138E+03 -.668E+02   -.494E-01 0.143E+01 0.140E+01   -.287E-03 -.195E-02 -.106E-02
   0.299E+01 0.166E+03 -.471E+02   -.296E+01 -.165E+03 0.485E+02   -.416E-01 -.140E+01 -.136E+01   -.394E-03 0.202E-02 0.138E-02
   0.348E+00 0.109E+03 0.616E+01   -.324E+00 -.109E+03 -.671E+01   -.211E-01 0.266E+00 0.559E+00   -.191E-03 -.120E-02 -.512E-03
   0.364E+00 -.101E+03 0.389E+01   -.337E+00 0.101E+03 -.333E+01   -.322E-01 -.293E+00 -.571E+00   -.196E-03 0.124E-02 0.517E-03
   0.358E+00 0.106E+03 0.194E+01   -.322E+00 -.107E+03 -.141E+01   -.498E-01 0.318E+00 -.530E+00   0.187E-03 -.134E-02 0.182E-03
   0.256E+00 -.103E+03 0.493E+01   -.234E+00 0.103E+03 -.548E+01   -.283E-01 -.297E+00 0.543E+00   0.108E-03 0.123E-02 -.162E-03
   0.355E-01 -.589E+02 0.340E+01   -.381E-01 0.588E+02 -.338E+01   0.965E-04 0.530E-01 0.178E-01   -.132E-03 0.119E-02 0.834E-04
   -.567E-01 0.712E+02 0.214E+01   0.383E-01 -.711E+02 -.216E+01   0.843E-02 -.187E-01 -.332E-01   -.129E-03 -.140E-02 0.122E-04
   -.113E-01 -.572E+02 0.349E+01   0.314E-02 0.572E+02 -.352E+01   0.507E-02 0.661E-01 -.105E-01   0.125E-03 0.120E-02 -.173E-03
   -.440E-01 0.718E+02 0.856E+00   0.439E-01 -.717E+02 -.825E+00   -.301E-02 -.585E-01 0.554E-02   0.807E-04 -.131E-02 0.333E-03
   0.654E-02 0.273E+02 -.757E+00   -.650E-02 -.273E+02 0.723E+00   -.176E-02 -.648E-01 0.645E-01   -.455E-04 -.245E-03 0.336E-05
   0.965E-02 -.143E+02 0.254E+00   -.925E-02 0.143E+02 -.213E+00   -.182E-02 0.518E-01 -.677E-01   -.437E-04 0.240E-03 0.881E-04
   0.857E-02 0.274E+02 -.137E+01   -.534E-02 -.273E+02 0.141E+01   -.429E-02 -.588E-01 -.659E-01   -.890E-06 -.109E-03 -.309E-04
   -.625E-02 -.146E+02 0.120E+01   0.792E-02 0.145E+02 -.124E+01   -.224E-02 0.623E-01 0.700E-01   0.581E-04 0.269E-03 0.309E-04
   0.492E+01 -.134E+03 -.575E+02   -.492E+01 0.133E+03 0.588E+02   0.691E-02 0.137E+01 -.130E+01   0.700E-04 -.244E-04 -.190E-03
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 -----------------------------------------------------------------------------------------------
   0.456E+03 0.113E+00 -.109E+01   0.639E-13 -.328E-11 0.185E-12   -.456E+03 0.549E-01 0.114E+01   -.862E-02 0.971E-02 -.309E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.002008     -0.006477      0.037875
      0.00000     12.39458      3.05075        -0.000283      0.015697     -0.036949
      1.93346     10.46111      5.78509        -0.000074     -0.011782     -0.034155
      1.93346     12.39458      1.68358        -0.000932      0.015239      0.031542
      0.02058     18.24683      4.40630         0.007248      0.002490     -0.003431
      0.01720      4.60013      3.05578         0.006098      0.013178      0.010196
      1.95224     18.24311      5.79256         0.024492     -0.011390      0.022706
      1.95060      4.60552      1.67178         0.016186      0.018915     -0.019777
     -0.00577      6.58073      4.40086        -0.004744      0.025482     -0.000041
     -0.00012     16.26935      3.06234        -0.010281     -0.027746      0.003597
      1.92512      6.58952      5.79669         0.008136     -0.014645      0.002365
      1.93239     16.26601      1.67073         0.006525      0.007316     -0.008311
      0.00000     14.32804      4.41792        -0.003374     -0.001701      0.031181
      0.00000      8.52765      3.05075        -0.006101     -0.001033     -0.037124
      1.93346     14.32804      5.78509        -0.009137     -0.035886     -0.048294
      1.93346      8.52765      1.68358        -0.006832      0.031632      0.040992
      0.00000     10.46111      9.88659        -0.001591     -0.014580      0.033362
      0.00000     12.39458      8.51942        -0.001886      0.015420     -0.031815
      1.93346     10.46111     11.25376        -0.000965     -0.016165     -0.028153
      1.93346     12.39458      7.15225         0.000251      0.015140      0.031935
      0.01465     18.24932      9.87329         0.014791     -0.013174     -0.010006
      0.02062      4.60863      8.53020         0.005203      0.009120      0.000568
      1.94845     18.24320     11.25830         0.005070     -0.002186      0.025987
      1.95266      4.61105      7.14281         0.007845      0.014058     -0.011968
     -0.00211      6.58783      9.87361        -0.001357     -0.004150     -0.012070
     -0.00156     16.26839      8.53337        -0.005480     -0.010079      0.002601
      1.93187      6.58886     11.26379         0.000372     -0.004712      0.013428
      1.93026     16.26479      7.14014         0.004189      0.017262     -0.009018
      0.00000     14.32804      9.88659        -0.004496     -0.021282      0.043301
      0.00000      8.52765      8.51942        -0.004180      0.021320     -0.034714
      1.93346     14.32804     11.25376        -0.008091     -0.046274     -0.049397
      1.93346      8.52765      7.15225        -0.014429      0.034968      0.038653
      0.00000     10.46111     15.35526         0.000011     -0.014752      0.042513
      0.00000     12.39458     13.98809        -0.000216      0.016304     -0.035373
      1.93346     10.46111      0.31642        -0.001178     -0.006822     -0.039704
      1.93346     12.39458     12.62092        -0.000366      0.013045      0.039059
      0.01757     18.24512     15.33977         0.008661      0.002658     -0.025947
      0.02296      4.60595     13.99794         0.002752      0.025602      0.017996
      1.95078     18.24251      0.32182         0.004165      0.008255      0.030000
      1.95521      4.61147     12.60971         0.005210      0.000615     -0.017054
     -0.00292      6.58698     15.34151        -0.008288     -0.005197     -0.000996
     -0.00319     16.26439     13.99818        -0.007198      0.009311      0.014436
      1.92851      6.58809      0.32998         0.002880     -0.015839      0.001441
      1.92783     16.26587     12.60469         0.004817      0.009621      0.004242
      0.00000     14.32804     15.35526        -0.005790     -0.032791      0.051541
      0.00000      8.52765     13.98809        -0.005255      0.021570     -0.044084
      1.93346     14.32804      0.31642        -0.003895     -0.025361     -0.052599
      1.93346      8.52765     12.62092        -0.001896      0.017666      0.044061
      3.86693     10.46111      4.41792        -0.000992     -0.001619      0.028272
      3.86693     12.39458      3.05075        -0.000721      0.013790     -0.029177
      5.80039     10.46111      5.78509        -0.001114     -0.011954     -0.034942
      5.80039     12.39458      1.68358        -0.001362      0.015179      0.030347
      3.88757     18.24419      4.40895         0.002985     -0.008473     -0.022653
      3.88402      4.61128      3.05768         0.000854      0.012904      0.012172
      5.82334     18.24437      5.79343        -0.016682      0.002259      0.024531
      5.81827      4.61247      1.67180        -0.011767     -0.018648     -0.021684
      3.85901      6.59078      4.40423         0.002113     -0.025700      0.001883
      3.86697     16.26534      3.06346        -0.004832      0.016413     -0.005481
      5.79592      6.58973      5.79452        -0.013464     -0.011619      0.002405
      5.80025     16.26659      1.67023        -0.005223     -0.002512     -0.004525
      3.86693     14.32804      4.41792        -0.002576     -0.026848      0.039062
      3.86693      8.52765      3.05075        -0.009991      0.045026     -0.047758
      5.80039     14.32804      5.78509        -0.002792     -0.021413     -0.042112
      5.80039      8.52765      1.68358        -0.002881      0.030341      0.036363
      3.86693     10.46111      9.88659        -0.001634     -0.013766      0.029803
      3.86693     12.39458      8.51942        -0.001317      0.012129     -0.026574
      5.80039     10.46111     11.25376        -0.000913     -0.016265     -0.028077
      5.80039     12.39458      7.15225        -0.000365      0.015957      0.033177
      3.88298     18.23812      9.87607         0.007636     -0.001389     -0.014977
      3.89022      4.60735      8.52490        -0.001098      0.018733      0.013250
      5.81657     18.23998     11.25998         0.001149      0.008618      0.027863
      5.82381      4.61100      7.13919         0.005498      0.004925     -0.014336
      3.86672      6.58686      9.87174        -0.006564     -0.013688     -0.009083
      3.86388     16.26248      8.53129        -0.000085      0.012174     -0.005281
      5.79892      6.58775     11.26638         0.000713      0.001985      0.006328
      5.79924     16.26653      7.14136        -0.006105      0.000781     -0.012516
      3.86693     14.32804      9.88659        -0.004797     -0.050691      0.048712
      3.86693      8.52765      8.51942        -0.000012      0.018190     -0.035725
      5.80039     14.32804     11.25376        -0.006711     -0.037272     -0.042513
      5.80039      8.52765      7.15225        -0.003056      0.030801      0.033245
      3.86693     10.46111     15.35526        -0.000512     -0.013089      0.039042
      3.86693     12.39458     13.98809        -0.000577      0.015715     -0.032293
      5.80039     10.46111      0.31642        -0.002847     -0.005398     -0.037373
      5.80039     12.39458     12.62092        -0.001863      0.012553      0.038500
      3.88516     18.24340     15.34467         0.005656      0.000345     -0.029931
      3.88766      4.61148     13.99448         0.006991      0.017636      0.022434
      5.82047     18.24306      0.32269         0.005772      0.016754      0.034509
      5.82406      4.61034     12.61236        -0.003303      0.003128     -0.019493
      3.86159      6.58958     15.34224         0.004419     -0.019598      0.004063
      3.86169     16.26485     13.99874        -0.003372      0.012526      0.012183
      5.79681      6.58974      0.32702        -0.003697     -0.001940      0.004336
      5.79609     16.26467     12.60908         0.002057      0.007650     -0.011504
      3.86693     14.32804     15.35526        -0.009672     -0.033003      0.048311
      3.86693      8.52765     13.98809        -0.008589      0.036965     -0.044990
      5.80039     14.32804      0.31642        -0.001124     -0.020569     -0.052800
      5.80039      8.52765     12.62092        -0.003774      0.017920      0.048374
      7.33162     24.94357      8.62405        -0.048451     -0.003104     -0.055410
      0.09592      3.28633      4.12002         0.004951      0.023684      0.038979
      2.03284      3.30234      0.59415         0.006442     -0.000050     -0.006021
      0.09605      3.30454      9.60609         0.008926     -0.004026      0.013863
      2.03276      3.31113      6.06096        -0.014027     -0.025568     -0.032894
      0.10238      3.30236     15.07589        -0.018724     -0.001767      0.022267
      2.03466      3.30762     11.53269         0.016180     -0.009087     -0.001497
      3.96399      3.31053      4.13688        -0.021965     -0.024891      0.044113
      5.89920      3.30828      0.59430         0.027330     -0.010670      0.011590
      3.96726      3.30666      9.60506        -0.016271     -0.013589      0.031366
      5.91030      3.30954      6.05909        -0.024912     -0.021182     -0.010668
      3.96279      3.30796     15.07096        -0.025465     -0.018938      0.045267
      5.90362      3.30975     11.53136         0.008077     -0.013986      0.007668
      0.09831     19.55575      3.33656         0.023821     -0.008156     -0.015409
      2.03538     19.54620      6.86935         0.018469      0.013891      0.000999
      0.09525     19.55499      8.79961         0.005416     -0.007889     -0.011188
      2.03500     19.54509     12.33726         0.025517     -0.002583     -0.014891
      0.10046     19.54697     14.25922         0.000116     -0.005710      0.007163
      2.03250     19.54462      1.40204         0.017642     -0.001474     -0.010462
      3.96308     19.54321      3.32654         0.002708      0.008061     -0.015912
      5.90871     19.54991      6.87058        -0.002258      0.014543     -0.004143
      3.96697     19.53981      8.79743        -0.008729      0.018130     -0.027730
      5.89769     19.54811     12.33312         0.024358      0.003729     -0.016017
      3.96624     19.54494     14.26505        -0.012282      0.005928     -0.018298
      5.90528     19.54358      1.40489         0.001616      0.001447     -0.020561
      7.07747      3.21534      4.77860         0.008819      0.006286     -0.012722
      1.27504      3.22543     -0.05727         0.003313      0.002421     -0.000968
      7.07396      3.23160     10.26072         0.006185      0.008513     -0.009258
      1.27456      3.22685      5.41177         0.009390      0.006085      0.013277
      7.08017      3.22636     15.73064         0.008058      0.015609     -0.031896
      1.27505      3.22821     10.88518        -0.008218      0.000952     -0.014807
      3.20454      3.23784      4.78855         0.039475      0.000087     -0.021065
      5.14142      3.22568     -0.05430        -0.021019      0.013483     -0.019204
      3.20810      3.23327     10.25648         0.025570      0.000327     -0.019683
      5.14748      3.22114      5.41555         0.010606      0.029365      0.004345
      3.20323      3.23254     15.72230         0.044137      0.005139     -0.026344
      5.14430      3.23187     10.88303        -0.014050      0.003150     -0.012707
      7.07914     19.62767      2.67980        -0.015559     -0.003896     -0.002782
      1.27665     19.63197      7.51605        -0.012035     -0.001353      0.018616
      7.08048     19.62340      8.13595        -0.005320     -0.005013      0.019877
      1.27824     19.62148     12.98833        -0.024817      0.003594      0.020118
      7.07825     19.62689     13.60641        -0.006282     -0.017458      0.010834
      1.27668     19.62413      2.05356        -0.020581     -0.001630      0.009859
      3.20628     19.61241      2.67216         0.014335      0.003895      0.013527
      5.15262     19.63019      7.52249        -0.024562     -0.026297     -0.001971
      3.20732     19.61714      8.14754         0.027571      0.002050      0.006955
      5.14178     19.62481     12.98480        -0.019893     -0.003438      0.021648
      3.20910     19.61983     13.61191         0.015627     -0.007232      0.014152
      5.14561     19.62375      2.05264        -0.009813     -0.009890      0.008880
      6.58364     27.03300     10.36804         0.031852      0.019864     -0.007181
      5.49907     26.18405     11.49097        -0.029744     -0.004452     -0.026616
      7.25473     26.21198     11.79699         0.021740     -0.029525      0.065342
      7.06642     23.46450     11.69253         0.033716      0.014059      0.076401
      5.33284     23.77266     11.41531        -0.028545      0.003526     -0.027125
      6.27470     22.85572     10.21956         0.031822     -0.023705     -0.004398
      6.32727     27.15918      7.20248         0.014213     -0.004899     -0.031048
      6.59053     26.44238      5.59521         0.016772     -0.025087     -0.099817
      4.96981     26.40544      6.33548        -0.074344      0.002530      0.011343
      4.80770     23.95438      6.25801        -0.089274      0.005808      0.006827
      6.41195     23.75100      5.50927         0.021878      0.028402     -0.102270
      6.05043     22.97444      7.06808         0.015406      0.006868     -0.034953
      0.46436     26.15949      8.59308         0.021444      0.015663      0.001389
      0.30756     23.63416      8.50392         0.011380     -0.018098      0.001764
      6.62872     24.93355     10.20413         0.013940     -0.019191      0.006523
      6.36072     25.05431      7.19666         0.020481     -0.021153     -0.027355
      6.48906     26.13938     11.00066        -0.029316     -0.005210     -0.004728
      6.31653     23.70562     10.91517        -0.031918      0.026111     -0.033310
      6.04909     26.31706      6.55104         0.032373      0.024795      0.120848
      5.88791     23.88618      6.47321         0.052666     -0.021603      0.139541
 -----------------------------------------------------------------------------------
    total drift:                               -0.023034      0.177209      0.041567


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6912911875 eV

  energy  without entropy=     -902.7812537518  energy(sigma->0) =     -902.72127871
 
 d Force = 0.7848079E-03[ 0.305E-04, 0.154E-02]  d Energy = 0.8073707E-03-0.226E-04
 d Force =-0.6672694E+01[-0.667E+01,-0.667E+01]  d Ewald  =-0.6672693E+01-0.113E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1670782E-02  (-0.4074755E-01)
 number of electron     595.9999833 magnetization 
 augmentation part       -4.7185098 magnetization 

  free energy =  -0.902692957662E+03  energy without entropy=  -0.902782768956E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1131366E-02  (-0.1289698E-02)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7210025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8369
  0.8369

  free energy =  -0.902694089027E+03  energy without entropy=  -0.902784379484E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.5575237E-04  (-0.3337823E-04)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7226271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2347
  1.2347  1.2347

  free energy =  -0.902694033275E+03  energy without entropy=  -0.902783414616E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.3425057E-04  (-0.2357484E-04)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7196817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1432
  1.9813  1.0583  0.3900

  free energy =  -0.902694067525E+03  energy without entropy=  -0.902786532395E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.5341442E-04  (-0.2126827E-04)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7198149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0122
  2.1579  0.9522  0.6022  0.3366

  free energy =  -0.902694014111E+03  energy without entropy=  -0.902783614262E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.1019325E-05  (-0.3994902E-05)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7198149 magnetization 

  free energy =  -0.902694013092E+03  energy without entropy=  -0.902783970202E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6444       2 -87.6437       3 -87.6420       4 -87.6423       5 -88.0193
       6 -88.0189       7 -88.0167       8 -88.0161       9 -87.6307      10 -87.6292
      11 -87.6264      12 -87.6283      13 -87.6531      14 -87.6541      15 -87.6499
      16 -87.6510      17 -87.6426      18 -87.6428      19 -87.6417      20 -87.6418
      21 -88.0159      22 -88.0201      23 -88.0146      24 -88.0226      25 -87.6267
      26 -87.6253      27 -87.6276      28 -87.6245      29 -87.6521      30 -87.6515
      31 -87.6493      32 -87.6518      33 -87.6426      34 -87.6423      35 -87.6418
      36 -87.6417      37 -88.0260      38 -88.0265      39 -88.0229      40 -88.0199
      41 -87.6270      42 -87.6265      43 -87.6263      44 -87.6259      45 -87.6516
      46 -87.6520      47 -87.6509      48 -87.6515      49 -87.6414      50 -87.6417
      51 -87.6416      52 -87.6423      53 -88.0171      54 -88.0128      55 -88.0264
      56 -88.0148      57 -87.6247      58 -87.6274      59 -87.6270      60 -87.6276
      61 -87.6508      62 -87.6492      63 -87.6513      64 -87.6509      65 -87.6425
      66 -87.6412      67 -87.6422      68 -87.6419      69 -88.0093      70 -88.0220
      71 -88.0154      72 -88.0219      73 -87.6294      74 -87.6219      75 -87.6281
      76 -87.6279      77 -87.6493      78 -87.6528      79 -87.6506      80 -87.6518
      81 -87.6410      82 -87.6412      83 -87.6415      84 -87.6419      85 -88.0191
      86 -88.0173      87 -88.0236      88 -88.0234      89 -87.6261      90 -87.6276
      91 -87.6249      92 -87.6259      93 -87.6511      94 -87.6500      95 -87.6511
      96 -87.6518      97 -86.2293      98 -74.8138      99 -74.8158     100 -74.8150
     101 -74.8286     102 -74.8233     103 -74.8223     104 -74.8013     105 -74.8167
     106 -74.8163     107 -74.8262     108 -74.8065     109 -74.8308     110 -74.8174
     111 -74.8186     112 -74.8046     113 -74.8119     114 -74.8223     115 -74.8246
     116 -74.8047     117 -74.8382     118 -74.8056     119 -74.8184     120 -74.8102
     121 -74.8187     122 -38.2079     123 -38.2011     124 -38.2009     125 -38.2315
     126 -38.2134     127 -38.2213     128 -38.1921     129 -38.2090     130 -38.2114
     131 -38.2245     132 -38.2050     133 -38.2256     134 -38.2105     135 -38.2243
     136 -38.1971     137 -38.2045     138 -38.2139     139 -38.2229     140 -38.1951
     141 -38.2276     142 -38.1960     143 -38.2150     144 -38.2062     145 -38.2153
     146 -35.0066     147 -34.7751     148 -34.6737     149 -34.6697     150 -34.7739
     151 -34.9969     152 -35.0137     153 -34.6950     154 -34.7517     155 -34.7496
     156 -34.6892     157 -35.0090     158 -33.4628     159 -33.4558     160 -65.9971
     161 -65.9988     162 -52.1221     163 -52.1188     164 -52.1100     165 -52.1070
 
 
 
 E-fermi :   2.2568     XC(G=0):  -6.8073     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4944      2.00000
      2     -19.4930      2.00000
      3     -19.4660      2.00000
      4     -19.4632      2.00000
      5     -19.4627      2.00000
      6     -19.4609      2.00000
      7     -19.0220      2.00000
      8     -19.0214      2.00000
      9     -19.0190      2.00000
     10     -19.0148      2.00000
     11     -19.0082      2.00000
     12     -19.0079      2.00000
     13     -19.0073      2.00000
     14     -19.0069      2.00000
     15     -19.0059      2.00000
     16     -19.0034      2.00000
     17     -18.9977      2.00000
     18     -18.9954      2.00000
     19     -18.6064      2.00000
     20     -18.6027      2.00000
     21     -18.6021      2.00000
     22     -18.6016      2.00000
     23     -18.5629      2.00000
     24     -18.5612      2.00000
     25     -15.4158      2.00000
     26     -15.1790      2.00000
     27     -10.5510      2.00000
     28     -10.4926      2.00000
     29     -10.2389      2.00000
     30      -9.9076      2.00000
     31      -9.7693      2.00000
     32      -9.7690      2.00000
     33      -9.4580      2.00000
     34      -9.4576      2.00000
     35      -9.4437      2.00000
     36      -9.0398      2.00000
     37      -9.0382      2.00000
     38      -8.9275      2.00000
     39      -8.7572      2.00000
     40      -8.6207      2.00000
     41      -8.6175      2.00000
     42      -8.3985      2.00000
     43      -8.3984      2.00000
     44      -8.3543      2.00000
     45      -8.2872      2.00000
     46      -8.2855      2.00000
     47      -8.2628      2.00000
     48      -8.2617      2.00000
     49      -8.1245      2.00000
     50      -8.1233      2.00000
     51      -8.1229      2.00000
     52      -8.1206      2.00000
     53      -8.1109      2.00000
     54      -8.1091      2.00000
     55      -8.1088      2.00000
     56      -8.0461      2.00000
     57      -8.0420      2.00000
     58      -8.0273      2.00000
     59      -8.0246      2.00000
     60      -8.0239      2.00000
     61      -8.0226      2.00000
     62      -8.0220      2.00000
     63      -8.0187      2.00000
     64      -7.8139      2.00000
     65      -7.8115      2.00000
     66      -7.8108      2.00000
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    263      -0.5075      2.00000
    264      -0.5068      2.00000
    265      -0.5062      2.00000
    266      -0.5055      2.00000
    267      -0.3816      2.00000
    268      -0.3786      2.00000
    269      -0.2583      2.00000
    270      -0.2569      2.00000
    271      -0.2563      2.00000
    272      -0.2557      2.00000
    273      -0.1598      2.00000
    274      -0.1596      2.00000
    275      -0.0947      2.00000
    276      -0.0938      2.00000
    277      -0.0661      2.00000
    278      -0.0652      2.00000
    279       0.0214      2.00000
    280       0.0235      2.00000
    281       0.0258      2.00000
    282       0.0279      2.00000
    283       0.1020      2.00000
    284       0.1036      2.00000
    285       0.1044      2.00000
    286       0.1058      2.00000
    287       0.4287      2.00000
    288       0.4293      2.00000
    289       0.4299      2.00000
    290       0.4315      2.00000
    291       0.6013      2.00000
    292       0.6017      2.00000
    293       0.6027      2.00000
    294       0.6031      2.00000
    295       0.6496      2.00000
    296       0.6520      2.00000
    297       1.7218      2.00102
    298       2.0934      1.98848
    299       2.4986     -0.07084
    300       2.5019     -0.07092
    301       2.7640     -0.00197
    302       2.7656     -0.00190
    303       3.0160     -0.00000
    304       3.0183     -0.00000
    305       3.3141     -0.00000
    306       3.3178     -0.00000
    307       3.3215     -0.00000
    308       3.3228     -0.00000
    309       3.3231     -0.00000
    310       3.3243     -0.00000
    311       3.4230     -0.00000
    312       3.4240     -0.00000
    313       3.4245     -0.00000
    314       3.4251     -0.00000
    315       3.6447     -0.00000
    316       3.6476     -0.00000
    317       3.6658     -0.00000
    318       3.6664     -0.00000
    319       3.6689     -0.00000
    320       3.6698     -0.00000
    321       3.6956     -0.00000
    322       3.6993     -0.00000
    323       3.7032     -0.00000
    324       3.7041     -0.00000
    325       3.7783     -0.00000
    326       3.7818     -0.00000
    327       3.7823     -0.00000
    328       3.7855     -0.00000
    329       4.0690     -0.00000
    330       4.0699     -0.00000
    331       4.0717     -0.00000
    332       4.0730     -0.00000
    333       4.1171     -0.00000
    334       4.1176     -0.00000
    335       4.2114     -0.00000
    336       4.2124     -0.00000
    337       4.2232     -0.00000
    338       4.2245     -0.00000
    339       4.4015     -0.00000
    340       4.4035     -0.00000
    341       4.4045     -0.00000
    342       4.4047     -0.00000
    343       4.4964     -0.00000
    344       4.4972     -0.00000
    345       4.4983     -0.00000
    346       4.4985     -0.00000
    347       4.4996     -0.00000
    348       4.5010     -0.00000
    349       4.5517     -0.00000
    350       4.5524     -0.00000
    351       4.5530     -0.00000
    352       4.5536     -0.00000
    353       4.5947     -0.00000
    354       4.6011     -0.00000
    355       4.8305     -0.00000
    356       4.8312     -0.00000
    357       4.8333     -0.00000
    358       4.8336     -0.00000
    359       4.9562     -0.00000
    360       4.9589     -0.00000
    361       4.9989     -0.00000
    362       4.9993     -0.00000
    363       4.9995     -0.00000
    364       4.9999     -0.00000
    365       5.0043     -0.00000
    366       5.0070     -0.00000
    367       5.1313     -0.00000
    368       5.1331     -0.00000
    369       5.1354     -0.00000
    370       5.1363     -0.00000
    371       5.1516     -0.00000
    372       5.1579     -0.00000
    373       5.3195     -0.00000
    374       5.3260     -0.00000
    375       5.3605     -0.00000
    376       5.3630     -0.00000
    377       5.3638     -0.00000
    378       5.3660     -0.00000
    379       5.4184     -0.00000
    380       5.4193     -0.00000
    381       5.4212     -0.00000
    382       5.4222     -0.00000
    383       5.6528     -0.00000
    384       5.6844     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.415  36.862  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002   0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.002  -0.002   0.000   0.000   0.000   0.000
  0.001   0.002   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892   0.000   0.000  -0.648  -0.000
  0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000   0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23565.27595-33658.00803 24020.91325    58.13484   -45.36159    99.35260
  Hartree 30443.78411-24504.04795 29780.51917    36.06929   -43.95706    70.66581
  E(xc)   -2173.96416 -2177.13496 -2170.86318     0.07810     0.03310     0.08019
  Local  -61434.96292 50656.01937-61138.74589   -91.35558    90.79464  -167.80424
  n-local  2964.78146  2971.68853  2982.22623     0.74956    -0.05402     0.72503
  augment  -398.12840  -385.43089  -397.63091    -0.12350    -0.06003    -0.08661
  Kinetic  6765.42904  6813.59154  6611.15869    -3.50905    -1.25377    -2.95185
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.4339119    -20.9713785    -50.0716299      0.0436517      0.1412488     -0.0190746
  in kB       -2.4103006     -9.3021984    -22.2100915      0.0193624      0.0626532     -0.0084609
  external PRESSURE =     -11.3075302 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.277E-02 0.275E+02 0.169E+01   0.190E-02 -.274E+02 -.171E+01   -.129E-02 -.531E-01 0.590E-01   0.520E-04 -.697E-03 -.726E-04
   -.119E-03 -.163E+02 0.170E+01   0.245E-02 0.162E+02 -.168E+01   -.292E-02 0.553E-01 -.631E-01   0.619E-04 0.277E-03 0.126E-03
   0.171E-01 0.273E+02 0.159E+01   -.140E-01 -.273E+02 -.155E+01   -.331E-02 -.552E-01 -.730E-01   -.783E-04 -.532E-03 -.646E-04
   0.693E-02 -.166E+02 0.821E+00   -.577E-02 0.166E+02 -.856E+00   -.234E-02 0.589E-01 0.669E-01   -.460E-04 0.298E-03 0.493E-04
   0.139E+01 -.148E+03 -.358E+02   -.139E+01 0.147E+03 0.371E+02   0.814E-03 0.139E+01 -.131E+01   0.524E-04 -.405E-02 0.130E-02
   0.221E+01 0.163E+03 0.580E+02   -.221E+01 -.162E+03 -.594E+02   0.107E-01 -.135E+01 0.138E+01   -.168E-03 0.694E-02 -.237E-02
   0.201E+01 -.142E+03 0.647E+02   -.201E+01 0.141E+03 -.660E+02   0.126E-01 0.136E+01 0.132E+01   0.505E-03 -.135E-02 0.477E-03
   0.251E+01 0.167E+03 -.474E+02   -.250E+01 -.165E+03 0.487E+02   0.476E-02 -.137E+01 -.135E+01   0.532E-03 0.405E-02 0.509E-03
   0.176E+00 0.109E+03 0.653E+01   -.157E+00 -.109E+03 -.701E+01   -.264E-01 0.334E+00 0.496E+00   0.191E-03 -.819E-03 -.101E-02
   0.127E+00 -.101E+03 0.385E+01   -.102E+00 0.101E+03 -.333E+01   -.346E-01 -.363E+00 -.526E+00   0.164E-03 0.115E-02 0.487E-03
   0.354E+00 0.107E+03 0.187E+01   -.322E+00 -.107E+03 -.134E+01   -.261E-01 0.326E+00 -.541E+00   0.311E-04 -.113E-02 -.823E-04
   0.153E+00 -.103E+03 0.485E+01   -.149E+00 0.103E+03 -.540E+01   -.174E-02 -.307E+00 0.552E+00   0.228E-03 0.146E-02 -.364E-03
   -.213E-01 -.589E+02 0.355E+01   0.170E-01 0.588E+02 -.349E+01   0.839E-03 0.103E+00 -.288E-01   0.782E-04 0.130E-02 -.593E-04
   -.497E-01 0.713E+02 0.188E+01   0.387E-01 -.712E+02 -.195E+01   0.479E-02 -.996E-01 0.382E-01   0.159E-03 -.174E-02 0.167E-03
   -.360E-01 -.572E+02 0.349E+01   0.206E-01 0.572E+02 -.351E+01   0.688E-02 0.408E-01 -.249E-01   -.130E-03 0.122E-02 -.384E-03
   -.356E-02 0.718E+02 0.915E+00   -.559E-02 -.717E+02 -.869E+00   0.289E-02 -.595E-01 -.459E-02   -.170E-03 -.170E-02 0.371E-03
   -.239E-02 0.273E+02 -.758E+00   0.392E-02 -.273E+02 0.727E+00   -.340E-02 -.561E-01 0.646E-01   0.740E-04 -.238E-03 -.818E-04
   -.854E-02 -.144E+02 0.241E+00   0.837E-02 0.143E+02 -.210E+00   -.181E-02 0.604E-01 -.624E-01   0.315E-04 0.196E-03 0.963E-04
   -.492E-02 0.274E+02 -.137E+01   0.543E-02 -.273E+02 0.141E+01   -.170E-02 -.561E-01 -.670E-01   0.291E-04 -.295E-03 -.817E-04
   0.865E-02 -.146E+02 0.119E+01   -.530E-02 0.146E+02 -.122E+01   -.325E-02 0.604E-01 0.707E-01   -.766E-04 0.494E-04 0.921E-04
   0.378E+00 -.132E+03 -.574E+02   -.374E+00 0.131E+03 0.587E+02   0.242E-02 0.139E+01 -.131E+01   -.459E-04 -.308E-02 0.985E-03
   0.156E+01 0.150E+03 0.519E+02   -.156E+01 -.148E+03 -.532E+02   0.570E-02 -.139E+01 0.130E+01   0.889E-04 0.330E-02 -.729E-03
   0.199E+01 -.140E+03 0.392E+02   -.197E+01 0.139E+03 -.405E+02   -.687E-02 0.137E+01 0.132E+01   -.993E-04 -.332E-02 -.130E-02
   0.216E+01 0.152E+03 -.466E+02   -.216E+01 -.151E+03 0.479E+02   0.115E-01 -.142E+01 -.133E+01   0.180E-03 0.239E-02 -.373E-03
   0.132E+00 0.105E+03 0.993E-01   -.102E+00 -.105E+03 -.628E+00   -.315E-01 0.330E+00 0.526E+00   0.252E-03 -.986E-03 -.491E-03
   -.207E+00 -.894E+02 -.128E+01   0.223E+00 0.898E+02 0.181E+01   -.230E-01 -.345E+00 -.537E+00   0.207E-03 0.123E-02 0.410E-03
   0.111E+00 0.106E+03 -.555E+01   -.105E+00 -.106E+03 0.608E+01   -.750E-02 0.341E+00 -.538E+00   0.213E-03 -.108E-02 0.389E-03
   0.129E+00 -.914E+02 0.622E+01   -.105E+00 0.917E+02 -.677E+01   -.207E-01 -.301E+00 0.550E+00   -.485E-04 0.169E-02 -.508E-03
   -.590E-01 -.556E+02 -.156E+01   0.565E-01 0.555E+02 0.160E+01   -.191E-02 0.703E-01 -.319E-02   0.154E-03 0.106E-02 -.168E-04
   -.178E-01 0.688E+02 0.282E+00   0.164E-01 -.687E+02 -.325E+00   -.278E-02 -.714E-01 0.111E-01   0.131E-03 -.990E-03 -.255E-03
   -.713E-01 -.566E+02 -.275E+01   0.547E-01 0.565E+02 0.272E+01   0.884E-02 0.206E-01 -.266E-01   -.108E-03 0.101E-02 -.115E-05
   -.738E-01 0.691E+02 0.119E+01   0.492E-01 -.690E+02 -.116E+01   0.107E-01 -.558E-01 0.734E-02   0.889E-04 -.114E-02 0.117E-03
   -.542E-03 0.276E+02 -.100E+01   0.347E-02 -.276E+02 0.974E+00   -.323E-02 -.609E-01 0.732E-01   0.667E-04 -.444E-03 -.701E-04
   -.504E-02 -.160E+02 -.187E+01   0.696E-02 0.159E+02 0.191E+01   -.242E-02 0.598E-01 -.701E-01   0.102E-03 0.218E-03 -.125E-04
   0.689E-02 0.276E+02 -.110E+00   -.535E-02 -.276E+02 0.145E+00   -.286E-02 -.483E-01 -.747E-01   -.463E-04 -.469E-03 0.512E-05
   -.592E-02 -.154E+02 -.210E+01   0.755E-02 0.153E+02 0.207E+01   -.225E-02 0.569E-01 0.745E-01   0.102E-04 0.275E-03 -.896E-05
   0.224E+01 -.160E+03 -.601E+02   -.226E+01 0.158E+03 0.614E+02   0.266E-01 0.146E+01 -.134E+01   -.138E-03 -.290E-02 0.893E-03
   0.228E+01 0.163E+03 0.431E+02   -.229E+01 -.162E+03 -.445E+02   0.106E-01 -.143E+01 0.136E+01   -.346E-03 0.518E-02 -.155E-02
   0.270E+01 -.162E+03 0.502E+02   -.266E+01 0.161E+03 -.515E+02   -.301E-01 0.142E+01 0.133E+01   0.125E-03 -.258E-02 -.758E-04
   0.238E+01 0.159E+03 -.600E+02   -.235E+01 -.157E+03 0.613E+02   -.293E-01 -.141E+01 -.133E+01   0.182E-03 0.398E-02 0.910E-03
   0.283E+00 0.112E+03 -.306E+00   -.251E+00 -.112E+03 -.209E+00   -.387E-01 0.314E+00 0.521E+00   0.147E-03 -.103E-02 -.194E-03
   0.115E+00 -.995E+02 -.867E+01   -.931E-01 0.998E+02 0.920E+01   -.284E-01 -.321E+00 -.525E+00   0.288E-03 0.123E-02 0.548E-03
   0.228E+00 0.112E+03 -.230E+01   -.216E+00 -.113E+03 0.282E+01   -.107E-01 0.322E+00 -.541E+00   0.291E-04 -.137E-02 0.865E-03
   0.552E-01 -.963E+02 -.531E+01   -.498E-01 0.966E+02 0.475E+01   -.214E-02 -.295E+00 0.576E+00   0.452E-04 0.120E-02 -.111E-03
   -.539E-01 -.611E+02 -.230E+01   0.393E-01 0.610E+02 0.233E+01   0.807E-02 0.598E-01 0.172E-01   0.185E-03 0.124E-02 0.112E-03
   -.375E-01 0.711E+02 -.200E+01   0.247E-01 -.711E+02 0.196E+01   0.735E-02 -.679E-01 0.370E-04   0.132E-03 -.121E-02 0.550E-04
   -.180E-02 -.617E+02 -.208E+00   -.110E-03 0.616E+02 0.179E+00   -.165E-02 0.558E-01 -.232E-01   0.997E-04 0.137E-02 -.221E-03
   -.108E-01 0.704E+02 -.242E+01   0.811E-02 -.703E+02 0.246E+01   0.922E-03 -.843E-01 0.169E-02   0.197E-04 -.114E-02 0.173E-03
   0.644E-03 0.274E+02 0.166E+01   0.831E-03 -.274E+02 -.170E+01   -.257E-02 -.442E-01 0.681E-01   -.510E-04 -.490E-03 0.864E-04
   0.420E-02 -.163E+02 0.172E+01   -.277E-02 0.162E+02 -.168E+01   -.211E-02 0.583E-01 -.696E-01   -.678E-04 0.220E-03 -.636E-05
   -.157E-01 0.273E+02 0.159E+01   0.160E-01 -.273E+02 -.155E+01   -.157E-02 -.516E-01 -.743E-01   0.791E-04 -.456E-03 -.241E-04
   -.550E-02 -.166E+02 0.820E+00   0.593E-02 0.166E+02 -.856E+00   -.192E-02 0.628E-01 0.673E-01   0.512E-04 0.222E-03 0.525E-04
   0.331E+01 -.149E+03 -.368E+02   -.335E+01 0.148E+03 0.380E+02   0.371E-01 0.139E+01 -.129E+01   -.193E-04 -.137E-02 0.492E-05
   0.271E+01 0.163E+03 0.588E+02   -.272E+01 -.162E+03 -.601E+02   0.191E-01 -.134E+01 0.130E+01   -.100E-03 0.212E-02 0.632E-04
   0.360E+01 -.139E+03 0.653E+02   -.358E+01 0.138E+03 -.667E+02   -.369E-01 0.145E+01 0.139E+01   -.818E-03 -.380E-02 -.156E-02
   0.291E+01 0.166E+03 -.471E+02   -.289E+01 -.165E+03 0.485E+02   -.353E-01 -.141E+01 -.135E+01   -.499E-03 0.458E-02 0.138E-02
   0.330E+00 0.109E+03 0.612E+01   -.307E+00 -.109E+03 -.668E+01   -.192E-01 0.285E+00 0.573E+00   -.197E-03 -.124E-02 -.519E-03
   0.352E+00 -.101E+03 0.393E+01   -.325E+00 0.101E+03 -.336E+01   -.274E-01 -.317E+00 -.579E+00   -.200E-03 0.160E-02 0.188E-03
   0.379E+00 0.106E+03 0.198E+01   -.341E+00 -.107E+03 -.145E+01   -.477E-01 0.343E+00 -.539E+00   0.610E-05 -.104E-02 0.400E-04
   0.268E+00 -.103E+03 0.489E+01   -.244E+00 0.103E+03 -.544E+01   -.281E-01 -.321E+00 0.552E+00   -.993E-04 0.155E-02 -.246E-03
   0.240E-01 -.589E+02 0.343E+01   -.279E-01 0.588E+02 -.340E+01   0.879E-03 0.594E-01 0.107E-01   -.113E-03 0.122E-02 0.103E-03
   -.670E-01 0.711E+02 0.212E+01   0.483E-01 -.711E+02 -.214E+01   0.883E-02 -.224E-01 -.279E-01   -.161E-03 -.148E-02 -.176E-03
   -.912E-02 -.572E+02 0.345E+01   0.105E-02 0.571E+02 -.349E+01   0.478E-02 0.717E-01 -.507E-02   0.163E-03 0.115E-02 -.305E-03
   -.444E-01 0.718E+02 0.892E+00   0.436E-01 -.717E+02 -.858E+00   -.269E-02 -.626E-01 0.886E-03   0.182E-03 -.149E-02 0.430E-03
   0.422E-02 0.273E+02 -.764E+00   -.411E-02 -.273E+02 0.731E+00   -.179E-02 -.652E-01 0.642E-01   -.775E-04 -.368E-03 -.607E-04
   0.798E-02 -.143E+02 0.248E+00   -.760E-02 0.143E+02 -.208E+00   -.183E-02 0.522E-01 -.669E-01   -.307E-04 -.520E-04 0.356E-04
   0.810E-02 0.274E+02 -.138E+01   -.492E-02 -.273E+02 0.141E+01   -.415E-02 -.595E-01 -.651E-01   -.238E-04 -.239E-03 -.103E-03
   -.423E-02 -.146E+02 0.119E+01   0.588E-02 0.145E+02 -.123E+01   -.226E-02 0.632E-01 0.697E-01   0.774E-04 0.465E-04 0.509E-04
   0.489E+01 -.134E+03 -.574E+02   -.488E+01 0.133E+03 0.587E+02   0.234E-02 0.140E+01 -.131E+01   0.976E-04 -.200E-03 -.987E-03
   0.315E+01 0.151E+03 0.520E+02   -.316E+01 -.149E+03 -.533E+02   0.304E-02 -.138E+01 0.132E+01   -.171E-03 0.278E-02 -.110E-03
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 -----------------------------------------------------------------------------------------------
   0.456E+03 0.242E+00 -.965E+00   -.711E-13 0.149E-11 0.256E-12   -.456E+03 -.880E-01 0.101E+01   -.129E-01 0.283E-01 0.554E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001903     -0.006060      0.037050
      0.00000     12.39458      3.05075        -0.000325      0.015582     -0.036499
      1.93346     10.46111      5.78509        -0.000137     -0.012064     -0.035083
      1.93346     12.39458      1.68358        -0.001027      0.015419      0.032209
      0.02175     18.24541      4.40646         0.004596      0.015389     -0.001965
      0.01791      4.60251      3.05567         0.005339     -0.009244      0.016433
      1.95334     18.24301      5.79306         0.018106     -0.003901      0.012046
      1.95135      4.60656      1.67148         0.012574      0.005349     -0.014341
     -0.00560      6.58088      4.40089        -0.006723      0.035349      0.006048
     -0.00007     16.26949      3.06260        -0.008818     -0.036182     -0.005384
      1.92538      6.58895      5.79691         0.006416     -0.001875     -0.006741
      1.93251     16.26674      1.67001         0.002254     -0.005448      0.004159
      0.00000     14.32804      4.41792        -0.003123     -0.002439      0.030163
      0.00000      8.52765      3.05075        -0.005937      0.000466     -0.035972
      1.93346     14.32804      5.78509        -0.008457     -0.033542     -0.048499
      1.93346      8.52765      1.68358        -0.006235      0.031217      0.041301
      0.00000     10.46111      9.88659        -0.001600     -0.014769      0.033099
      0.00000     12.39458      8.51942        -0.001753      0.015119     -0.031519
      1.93346     10.46111     11.25376        -0.000957     -0.016481     -0.028718
      1.93346     12.39458      7.15225         0.000221      0.015606      0.032839
      0.01581     18.24741      9.87365         0.006636     -0.001419     -0.009314
      0.02180      4.60970      8.52965         0.001826     -0.001089      0.001075
      1.94914     18.24187     11.25893         0.006671      0.009192      0.018824
      1.95367      4.61180      7.14195         0.004504     -0.003882     -0.008522
     -0.00183      6.58699      9.87328        -0.001615      0.008937     -0.003536
     -0.00141     16.26834      8.53318        -0.005779     -0.016318     -0.005886
      1.93202      6.58815     11.26448        -0.001157      0.008273     -0.000316
      1.93025     16.26589      7.13908         0.003277      0.001894      0.004371
      0.00000     14.32804      9.88659        -0.004033     -0.021430      0.041742
      0.00000      8.52765      8.51942        -0.003768      0.017746     -0.032575
      1.93346     14.32804     11.25376        -0.007694     -0.045408     -0.048391
      1.93346      8.52765      7.15225        -0.013590      0.033135      0.037841
      0.00000     10.46111     15.35526        -0.000037     -0.014670      0.042307
      0.00000     12.39458     13.98809        -0.000202      0.016541     -0.035499
      1.93346     10.46111      0.31642        -0.001165     -0.006987     -0.040436
      1.93346     12.39458     12.62092        -0.000406      0.012960      0.039286
      0.01858     18.24409     15.34030         0.009586      0.011664     -0.021622
      0.02380      4.60823     13.99763        -0.003017      0.000008      0.025631
      1.95171     18.24208      0.32241         0.004115      0.019142      0.021661
      1.95607      4.61230     12.60950         0.004802     -0.015641     -0.015896
     -0.00298      6.58666     15.34195        -0.006284      0.006583      0.004784
     -0.00342     16.26523     13.99870        -0.005811     -0.002161      0.007534
      1.92869      6.58742      0.33084         0.001444     -0.001983     -0.013206
      1.92785     16.26600     12.60486         0.003461      0.001647      0.012085
      0.00000     14.32804     15.35526        -0.006208     -0.029978      0.050136
      0.00000      8.52765     13.98809        -0.005180      0.019025     -0.041123
      1.93346     14.32804      0.31642        -0.003261     -0.023969     -0.052712
      1.93346      8.52765     12.62092        -0.001520      0.015787      0.044058
      3.86693     10.46111      4.41792        -0.000950     -0.001885      0.029006
      3.86693     12.39458      3.05075        -0.000547      0.013991     -0.029988
      5.80039     10.46111      5.78509        -0.000973     -0.012163     -0.035420
      5.80039     12.39458      1.68358        -0.001241      0.015404      0.030889
      3.88816     18.24312      4.40912         0.000070      0.011443     -0.025204
      3.88424      4.61195      3.05726         0.000208     -0.005423      0.018053
      5.82369     18.24356      5.79322        -0.012348      0.017529      0.024099
      5.81861      4.61285      1.67215        -0.011803     -0.030277     -0.022355
      3.85869      6.58993      4.40347         0.003355     -0.015218      0.012242
      3.86636     16.26616      3.06372        -0.000299      0.001833     -0.013195
      5.79547      6.58891      5.79432        -0.009756      0.004423     -0.002930
      5.79997     16.26743      1.67026        -0.004217     -0.015470      0.002073
      3.86693     14.32804      4.41792        -0.002911     -0.024012      0.037104
      3.86693      8.52765      3.05075        -0.009837      0.043556     -0.047298
      5.80039     14.32804      5.78509        -0.002922     -0.017512     -0.040759
      5.80039      8.52765      1.68358        -0.003098      0.027750      0.035368
      3.86693     10.46111      9.88659        -0.001550     -0.014160      0.030269
      3.86693     12.39458      8.51942        -0.001286      0.012254     -0.027019
      5.80039     10.46111     11.25376        -0.000794     -0.016527     -0.028763
      5.80039     12.39458      7.15225        -0.000339      0.016240      0.033584
      3.88361     18.23737      9.87632         0.003718      0.014965     -0.019209
      3.89053      4.60878      8.52457        -0.002333     -0.000880      0.020708
      5.81710     18.23951     11.25992         0.003767      0.017480      0.023079
      5.82439      4.61257      7.13971         0.003407     -0.019556     -0.021466
      3.86629      6.58608      9.87120        -0.004618      0.000834      0.003504
      3.86342     16.26334      8.53139         0.003523      0.000711     -0.013051
      5.79875      6.58688     11.26654        -0.000433      0.014778     -0.005342
      5.79906     16.26748      7.14092        -0.005811     -0.014413     -0.002197
      3.86693     14.32804      9.88659        -0.004970     -0.046410      0.045948
      3.86693      8.52765      8.51942        -0.000234      0.016170     -0.034709
      5.80039     14.32804     11.25376        -0.006638     -0.033131     -0.040759
      5.80039      8.52765      7.15225        -0.003659      0.026081      0.030294
      3.86693     10.46111     15.35526        -0.000345     -0.013407      0.039492
      3.86693     12.39458     13.98809        -0.000482      0.016104     -0.032980
      5.80039     10.46111      0.31642        -0.002725     -0.005579     -0.037965
      5.80039     12.39458     12.62092        -0.001728      0.012657      0.038989
      3.88582     18.24252     15.34489         0.003151      0.015388     -0.029448
      3.88843      4.61286     13.99454         0.001264     -0.009428      0.028340
      5.82118     18.24233      0.32264         0.006754      0.025234      0.030239
      5.82445      4.61127     12.61234        -0.001081     -0.007288     -0.017507
      3.86154      6.58867     15.34226         0.004802     -0.001271      0.011241
      3.86153     16.26577     13.99938         0.000740     -0.002356      0.002204
      5.79658      6.58876      0.32778        -0.004202      0.010630     -0.005271
      5.79601     16.26567     12.60862        -0.002403     -0.005838     -0.001384
      3.86693     14.32804     15.35526        -0.009169     -0.030362      0.047236
      3.86693      8.52765     13.98809        -0.008346      0.032433     -0.041965
      5.80039     14.32804      0.31642        -0.001380     -0.016621     -0.050113
      5.80039      8.52765     12.62092        -0.003852      0.013752      0.046270
      7.33153     24.94336      8.62359        -0.049522     -0.002528     -0.048111
      0.09661      3.28955      4.12203         0.007370      0.031532      0.020816
      2.03347      3.30306      0.59452        -0.012991      0.000492     -0.017301
      0.09636      3.30550      9.60563         0.006451     -0.002649      0.016250
      2.03254      3.31064      6.06100        -0.002550     -0.012329     -0.014546
      0.10168      3.30331     15.07537         0.014502      0.015268     -0.010234
      2.03479      3.30745     11.53312         0.006803      0.000470     -0.000386
      3.96350      3.30986      4.13560         0.006549     -0.010438      0.021486
      5.89920      3.30819      0.59527        -0.001458     -0.009202     -0.013246
      3.96694      3.30683      9.60432         0.020309      0.001012     -0.002340
      5.90921      3.30884      6.06102        -0.013492     -0.002942     -0.001323
      3.96266      3.30802     15.07105         0.026146     -0.000327     -0.004404
      5.90317      3.30919     11.53255         0.003429     -0.003946      0.002462
      0.09914     19.55378      3.33548         0.012339     -0.009964     -0.018774
      2.03552     19.54641      6.86924         0.006136      0.013877      0.010975
      0.09533     19.55357      8.79991         0.012539     -0.012668     -0.005282
      2.03513     19.54492     12.33649        -0.001856     -0.003986      0.008109
      0.10010     19.54658     14.26019         0.005222     -0.009525      0.006320
      2.03290     19.54460      1.40195         0.001096     -0.002556      0.000582
      3.96313     19.54366      3.32779         0.019657     -0.002527     -0.004310
      5.90751     19.55030      6.86935        -0.008385      0.006605      0.004819
      3.96706     19.54028      8.79812         0.008802      0.006611     -0.010356
      5.89779     19.54843     12.33220         0.004291      0.001169      0.005097
      3.96570     19.54496     14.26574         0.017770     -0.001884      0.001572
      5.90486     19.54437      1.40330        -0.002926     -0.004406     -0.009451
      7.07723      3.21754      4.77884         0.004124      0.005265     -0.005744
      1.27537      3.22668     -0.05728         0.015961      0.001612      0.009695
      7.07421      3.23305     10.26023         0.008124      0.006371     -0.011299
      1.27391      3.22758      5.41248         0.004382      0.004488      0.003271
      7.08024      3.22810     15.72931        -0.018386      0.010185     -0.007624
      1.27509      3.22875     10.88525         0.000911      0.001145     -0.008364
      3.20594      3.23807      4.78826         0.013057     -0.004480     -0.005469
      5.14149      3.22657     -0.05519         0.005190      0.015735      0.006627
      3.20932      3.23352     10.25563        -0.008056     -0.003040      0.003918
      5.14851      3.22353      5.41515        -0.002305      0.022281      0.001473
      3.20442      3.23283     15.72132        -0.000405      0.000262      0.009637
      5.14430      3.23289     10.88323        -0.008127      0.000578     -0.007267
      7.07866     19.62607      2.67996        -0.005924     -0.002918      0.001784
      1.27622     19.63117      7.51605         0.000861     -0.001000      0.010877
      7.08018     19.62185      8.13722        -0.011131     -0.002260      0.013327
      1.27790     19.62088     12.98838        -0.000059      0.002404     -0.000088
      7.07803     19.62517     13.60723        -0.007737     -0.013350      0.008310
      1.27575     19.62338      2.05302        -0.001524     -0.001888      0.000602
      3.20730     19.61246      2.67296         0.000231      0.006116      0.005412
      5.15180     19.62886      7.52247        -0.014441     -0.024439     -0.010434
      3.20841     19.61742      8.14789         0.010581      0.003484     -0.001717
      5.14171     19.62406     12.98490        -0.000771     -0.002786      0.004535
      3.20977     19.61936     13.61254        -0.009048     -0.004049     -0.003663
      5.14596     19.62219      2.05255        -0.005933     -0.004821      0.003310
      6.58730     27.03325     10.36754         0.028269     -0.006843      0.013230
      5.49747     26.18601     11.48877        -0.015707     -0.009343     -0.036896
      7.25378     26.20956     11.79953        -0.012931     -0.032438      0.029199
      7.06601     23.46652     11.69531        -0.009498      0.026589      0.031601
      5.33092     23.77061     11.41285        -0.010322      0.006393     -0.040617
      6.27862     22.85483     10.21897         0.031090     -0.007608      0.009830
      6.33027     27.15873      7.20145         0.029857      0.032512      0.001053
      6.58875     26.44066      5.59295        -0.003262     -0.025535     -0.054082
      4.96841     26.40754      6.33787        -0.021602      0.001028      0.025244
      4.80587     23.95212      6.26010        -0.023445     -0.001571      0.023871
      6.41054     23.75307      5.50707         0.000291      0.028808     -0.052908
      6.05360     22.97444      7.06691         0.026367     -0.036711     -0.003727
      0.46344     26.15941      8.59317         0.027112      0.019309      0.000300
      0.30603     23.63376      8.50413         0.018770     -0.024956     -0.000212
      6.62876     24.93321     10.20347         0.004942     -0.003166      0.014624
      6.36029     25.05397      7.19704         0.025978     -0.002333     -0.023256
      6.48872     26.13870     11.00006         0.000408      0.031045      0.017619
      6.31631     23.70617     10.91412        -0.004461     -0.021549      0.016034
      6.04970     26.31799      6.55239        -0.020874     -0.040214      0.022820
      5.88869     23.88517      6.47473        -0.010368      0.038988      0.029884
 -----------------------------------------------------------------------------------
    total drift:                               -0.032967      0.182591      0.052160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6940130916 eV

  energy  without entropy=     -902.7839702016  energy(sigma->0) =     -902.72399879
 
 d Force = 0.2712917E-02[ 0.145E-02, 0.397E-02]  d Energy = 0.2721904E-02-0.899E-05
 d Force =-0.6935614E+01[-0.693E+01,-0.694E+01]  d Ewald  =-0.6935609E+01-0.513E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002722  1 .order   -0.002713   -0.003971   -0.001455
  (g-gl).g = 0.828E-02      g.g   = 0.831E-02  gl.gl    = 0.882E-02
 g(Force)  = 0.831E-02   g(Stress)= 0.000E+00 ortho     = 0.781E-04
 gamma     =   0.93801
 trial     =   0.47384
 opt step  =   0.74783  (harmonic =   0.74783) maximal distance =0.00619047
 next E    =  -902.694425   (d E  =  -0.00313)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.5795888E-04  (-0.1362761E-01)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7205084 magnetization 

  free energy =  -0.902694072070E+03  energy without entropy=  -0.902784006749E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3922229E-03  (-0.4459352E-03)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7222132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8402
  0.8402

  free energy =  -0.902694464293E+03  energy without entropy=  -0.902784519765E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.1918957E-04  (-0.1104589E-04)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7231295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3622
  1.1069  1.6175

  free energy =  -0.902694445103E+03  energy without entropy=  -0.902784216362E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4648828E-05  (-0.1133710E-04)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7214586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1658
  2.0061  1.0406  0.4508

  free energy =  -0.902694449752E+03  energy without entropy=  -0.902785495030E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6056907E-05  (-0.6537691E-05)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7214586 magnetization 

  free energy =  -0.902694443695E+03  energy without entropy=  -0.902784076616E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6455       2 -87.6448       3 -87.6434       4 -87.6437       5 -88.0199
       6 -88.0193       7 -88.0171       8 -88.0160       9 -87.6313      10 -87.6300
      11 -87.6276      12 -87.6292      13 -87.6542      14 -87.6552      15 -87.6513
      16 -87.6525      17 -87.6439      18 -87.6441      19 -87.6431      20 -87.6433
      21 -88.0162      22 -88.0207      23 -88.0145      24 -88.0231      25 -87.6276
      26 -87.6261      27 -87.6285      28 -87.6254      29 -87.6535      30 -87.6530
      31 -87.6509      32 -87.6533      33 -87.6439      34 -87.6437      35 -87.6432
      36 -87.6431      37 -88.0263      38 -88.0270      39 -88.0230      40 -88.0206
      41 -87.6282      42 -87.6275      43 -87.6273      44 -87.6268      45 -87.6530
      46 -87.6535      47 -87.6523      48 -87.6530      49 -87.6428      50 -87.6430
      51 -87.6429      52 -87.6436      53 -88.0175      54 -88.0131      55 -88.0265
      56 -88.0149      57 -87.6260      58 -87.6286      59 -87.6284      60 -87.6289
      61 -87.6522      62 -87.6507      63 -87.6527      64 -87.6523      65 -87.6439
      66 -87.6426      67 -87.6437      68 -87.6434      69 -88.0100      70 -88.0227
      71 -88.0157      72 -88.0222      73 -87.6304      74 -87.6230      75 -87.6293
      76 -87.6287      77 -87.6509      78 -87.6542      79 -87.6523      80 -87.6533
      81 -87.6424      82 -87.6426      83 -87.6429      84 -87.6434      85 -88.0197
      86 -88.0188      87 -88.0239      88 -88.0241      89 -87.6275      90 -87.6286
      91 -87.6260      92 -87.6270      93 -87.6524      94 -87.6516      95 -87.6525
      96 -87.6534      97 -86.2285      98 -74.8144      99 -74.8151     100 -74.8160
     101 -74.8259     102 -74.8229     103 -74.8212     104 -74.8003     105 -74.8147
     106 -74.8163     107 -74.8246     108 -74.8070     109 -74.8309     110 -74.8190
     111 -74.8189     112 -74.8061     113 -74.8115     114 -74.8230     115 -74.8234
     116 -74.8044     117 -74.8370     118 -74.8057     119 -74.8186     120 -74.8110
     121 -74.8189     122 -38.2105     123 -38.1979     124 -38.2020     125 -38.2295
     126 -38.2200     127 -38.2189     128 -38.1958     129 -38.2007     130 -38.2189
     131 -38.2258     132 -38.2159     133 -38.2245     134 -38.2105     135 -38.2217
     136 -38.2007     137 -38.1990     138 -38.2153     139 -38.2172     140 -38.1974
     141 -38.2243     142 -38.1995     143 -38.2112     144 -38.2124     145 -38.2146
     146 -35.0011     147 -34.7721     148 -34.6649     149 -34.6573     150 -34.7691
     151 -34.9929     152 -35.0250     153 -34.6877     154 -34.7423     155 -34.7366
     156 -34.6798     157 -35.0200     158 -33.4646     159 -33.4577     160 -65.9982
     161 -66.0003     162 -52.1234     163 -52.1198     164 -52.1121     165 -52.1087
 
 
 
 E-fermi :   2.2561     XC(G=0):  -6.8067     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4935      2.00000
      2     -19.4921      2.00000
      3     -19.4651      2.00000
      4     -19.4623      2.00000
      5     -19.4618      2.00000
      6     -19.4599      2.00000
      7     -19.0203      2.00000
      8     -19.0197      2.00000
      9     -19.0170      2.00000
     10     -19.0134      2.00000
     11     -19.0094      2.00000
     12     -19.0088      2.00000
     13     -19.0082      2.00000
     14     -19.0057      2.00000
     15     -19.0035      2.00000
     16     -19.0031      2.00000
     17     -18.9979      2.00000
     18     -18.9963      2.00000
     19     -18.6063      2.00000
     20     -18.6027      2.00000
     21     -18.6018      2.00000
     22     -18.6016      2.00000
     23     -18.5626      2.00000
     24     -18.5612      2.00000
     25     -15.4176      2.00000
     26     -15.1802      2.00000
     27     -10.5492      2.00000
     28     -10.4907      2.00000
     29     -10.2402      2.00000
     30      -9.9090      2.00000
     31      -9.7706      2.00000
     32      -9.7703      2.00000
     33      -9.4594      2.00000
     34      -9.4591      2.00000
     35      -9.4454      2.00000
     36      -9.0416      2.00000
     37      -9.0397      2.00000
     38      -8.9282      2.00000
     39      -8.7541      2.00000
     40      -8.6217      2.00000
     41      -8.6183      2.00000
     42      -8.3998      2.00000
     43      -8.3996      2.00000
     44      -8.3542      2.00000
     45      -8.2880      2.00000
     46      -8.2862      2.00000
     47      -8.2639      2.00000
     48      -8.2631      2.00000
     49      -8.1252      2.00000
     50      -8.1244      2.00000
     51      -8.1238      2.00000
     52      -8.1219      2.00000
     53      -8.1105      2.00000
     54      -8.1100      2.00000
     55      -8.1066      2.00000
     56      -8.0467      2.00000
     57      -8.0438      2.00000
     58      -8.0271      2.00000
     59      -8.0254      2.00000
     60      -8.0248      2.00000
     61      -8.0237      2.00000
     62      -8.0230      2.00000
     63      -8.0200      2.00000
     64      -7.8136      2.00000
     65      -7.8125      2.00000
     66      -7.8104      2.00000
     67      -7.8089      2.00000
     68      -7.7895      2.00000
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    265      -0.5076      2.00000
    266      -0.5068      2.00000
    267      -0.3826      2.00000
    268      -0.3799      2.00000
    269      -0.2595      2.00000
    270      -0.2581      2.00000
    271      -0.2575      2.00000
    272      -0.2567      2.00000
    273      -0.1616      2.00000
    274      -0.1613      2.00000
    275      -0.0959      2.00000
    276      -0.0953      2.00000
    277      -0.0678      2.00000
    278      -0.0668      2.00000
    279       0.0201      2.00000
    280       0.0219      2.00000
    281       0.0237      2.00000
    282       0.0261      2.00000
    283       0.1006      2.00000
    284       0.1017      2.00000
    285       0.1028      2.00000
    286       0.1041      2.00000
    287       0.4274      2.00000
    288       0.4277      2.00000
    289       0.4284      2.00000
    290       0.4299      2.00000
    291       0.6000      2.00000
    292       0.6003      2.00000
    293       0.6012      2.00000
    294       0.6017      2.00000
    295       0.6482      2.00000
    296       0.6503      2.00000
    297       1.7213      2.00103
    298       2.0936      1.98654
    299       2.4972     -0.07079
    300       2.5002     -0.07091
    301       2.7621     -0.00203
    302       2.7638     -0.00195
    303       3.0148     -0.00000
    304       3.0170     -0.00000
    305       3.3125     -0.00000
    306       3.3158     -0.00000
    307       3.3201     -0.00000
    308       3.3214     -0.00000
    309       3.3217     -0.00000
    310       3.3229     -0.00000
    311       3.4219     -0.00000
    312       3.4230     -0.00000
    313       3.4234     -0.00000
    314       3.4241     -0.00000
    315       3.6425     -0.00000
    316       3.6452     -0.00000
    317       3.6641     -0.00000
    318       3.6647     -0.00000
    319       3.6670     -0.00000
    320       3.6679     -0.00000
    321       3.6943     -0.00000
    322       3.6977     -0.00000
    323       3.7013     -0.00000
    324       3.7021     -0.00000
    325       3.7776     -0.00000
    326       3.7809     -0.00000
    327       3.7815     -0.00000
    328       3.7846     -0.00000
    329       4.0684     -0.00000
    330       4.0694     -0.00000
    331       4.0710     -0.00000
    332       4.0723     -0.00000
    333       4.1170     -0.00000
    334       4.1175     -0.00000
    335       4.2104     -0.00000
    336       4.2115     -0.00000
    337       4.2219     -0.00000
    338       4.2231     -0.00000
    339       4.4006     -0.00000
    340       4.4025     -0.00000
    341       4.4035     -0.00000
    342       4.4036     -0.00000
    343       4.4950     -0.00000
    344       4.4957     -0.00000
    345       4.4968     -0.00000
    346       4.4970     -0.00000
    347       4.4982     -0.00000
    348       4.4995     -0.00000
    349       4.5511     -0.00000
    350       4.5517     -0.00000
    351       4.5523     -0.00000
    352       4.5530     -0.00000
    353       4.5952     -0.00000
    354       4.6011     -0.00000
    355       4.8305     -0.00000
    356       4.8312     -0.00000
    357       4.8330     -0.00000
    358       4.8333     -0.00000
    359       4.9549     -0.00000
    360       4.9575     -0.00000
    361       4.9977     -0.00000
    362       4.9980     -0.00000
    363       4.9981     -0.00000
    364       4.9986     -0.00000
    365       5.0025     -0.00000
    366       5.0053     -0.00000
    367       5.1305     -0.00000
    368       5.1322     -0.00000
    369       5.1341     -0.00000
    370       5.1349     -0.00000
    371       5.1501     -0.00000
    372       5.1558     -0.00000
    373       5.3198     -0.00000
    374       5.3257     -0.00000
    375       5.3581     -0.00000
    376       5.3607     -0.00000
    377       5.3612     -0.00000
    378       5.3638     -0.00000
    379       5.4173     -0.00000
    380       5.4182     -0.00000
    381       5.4201     -0.00000
    382       5.4209     -0.00000
    383       5.6517     -0.00000
    384       5.6837     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.415  36.863  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.002   0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.002   0.000   0.000   0.000   0.000
  0.001   0.002   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.891   0.000   0.000  -0.648  -0.000
  0.000   0.000   0.000   0.000   2.934  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000   0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23567.84001-33660.58873 24024.93717    58.30190   -45.74353    99.35399
  Hartree 30447.84494-24508.77190 29785.56202    36.12936   -44.19359    70.64840
  E(xc)   -2173.95434 -2177.12606 -2170.85335     0.07819     0.02836     0.07949
  Local  -61441.81020 50663.44046-61147.85889   -91.56180    91.28383  -167.80180
  n-local  2964.80243  2971.91022  2982.32158     0.75149    -0.00550     0.74235
  augment  -398.12276  -385.44680  -397.63836    -0.12343    -0.05582    -0.08746
  Kinetic  6765.50231  6813.37600  6611.08800    -3.51280    -1.15879    -2.95883
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.5465964    -20.8558053    -50.0908245      0.0629224      0.1549614     -0.0238633
  in kB       -2.4602837     -9.2509340    -22.2186055      0.0279102      0.0687357     -0.0105850
  external PRESSURE =     -11.3099411 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.124E-02 0.274E+02 0.168E+01   0.485E-03 -.274E+02 -.170E+01   -.132E-02 -.530E-01 0.590E-01   0.996E-05 -.145E-02 -.784E-04
   0.979E-03 -.163E+02 0.170E+01   0.123E-02 0.162E+02 -.168E+01   -.282E-02 0.554E-01 -.631E-01   0.299E-04 0.159E-02 0.317E-03
   0.159E-01 0.273E+02 0.158E+01   -.130E-01 -.273E+02 -.155E+01   -.321E-02 -.551E-01 -.719E-01   -.934E-04 -.130E-02 0.895E-04
   0.625E-02 -.166E+02 0.825E+00   -.525E-02 0.166E+02 -.857E+00   -.224E-02 0.592E-01 0.656E-01   -.707E-04 0.159E-02 0.262E-04
   0.140E+01 -.148E+03 -.358E+02   -.139E+01 0.147E+03 0.371E+02   -.904E-03 0.140E+01 -.131E+01   -.271E-03 0.658E-03 0.212E-02
   0.222E+01 0.163E+03 0.581E+02   -.222E+01 -.162E+03 -.594E+02   0.111E-01 -.137E+01 0.138E+01   -.397E-03 0.244E-02 -.232E-02
   0.201E+01 -.142E+03 0.647E+02   -.201E+01 0.141E+03 -.660E+02   0.713E-02 0.136E+01 0.131E+01   0.354E-03 0.334E-02 0.550E-03
   0.255E+01 0.167E+03 -.474E+02   -.254E+01 -.166E+03 0.487E+02   -.364E-02 -.138E+01 -.134E+01   0.317E-03 -.100E-03 0.881E-03
   0.194E+00 0.109E+03 0.648E+01   -.174E+00 -.109E+03 -.697E+01   -.283E-01 0.348E+00 0.508E+00   0.160E-04 -.457E-02 -.729E-03
   0.139E+00 -.101E+03 0.389E+01   -.113E+00 0.101E+03 -.336E+01   -.341E-01 -.374E+00 -.538E+00   0.521E-04 0.524E-02 0.719E-03
   0.348E+00 0.106E+03 0.188E+01   -.315E+00 -.107E+03 -.134E+01   -.276E-01 0.341E+00 -.548E+00   -.628E-04 -.479E-02 0.364E-04
   0.164E+00 -.103E+03 0.483E+01   -.158E+00 0.103E+03 -.538E+01   -.614E-02 -.322E+00 0.562E+00   0.543E-04 0.530E-02 -.112E-03
   -.176E-01 -.589E+02 0.355E+01   0.134E-01 0.588E+02 -.349E+01   0.913E-03 0.102E+00 -.291E-01   0.780E-05 0.452E-02 0.106E-03
   -.444E-01 0.713E+02 0.188E+01   0.334E-01 -.712E+02 -.195E+01   0.487E-02 -.975E-01 0.372E-01   0.662E-04 -.434E-02 0.203E-03
   -.370E-01 -.572E+02 0.347E+01   0.221E-01 0.572E+02 -.350E+01   0.682E-02 0.427E-01 -.212E-01   -.141E-03 0.449E-02 -.542E-04
   -.324E-02 0.718E+02 0.934E+00   -.549E-02 -.717E+02 -.886E+00   0.280E-02 -.598E-01 -.667E-02   -.183E-03 -.429E-02 0.280E-03
   -.109E-02 0.273E+02 -.762E+00   0.258E-02 -.273E+02 0.731E+00   -.338E-02 -.568E-01 0.642E-01   0.510E-04 -.109E-02 -.202E-03
   -.755E-02 -.144E+02 0.238E+00   0.747E-02 0.143E+02 -.207E+00   -.184E-02 0.602E-01 -.620E-01   0.473E-05 0.164E-02 0.161E-03
   -.455E-02 0.274E+02 -.137E+01   0.516E-02 -.274E+02 0.141E+01   -.177E-02 -.569E-01 -.660E-01   -.202E-04 -.115E-02 -.264E-04
   0.737E-02 -.146E+02 0.118E+01   -.414E-02 0.146E+02 -.122E+01   -.317E-02 0.610E-01 0.697E-01   -.948E-04 0.153E-02 0.249E-04
   0.355E+00 -.132E+03 -.574E+02   -.352E+00 0.131E+03 0.587E+02   0.733E-03 0.140E+01 -.131E+01   -.217E-03 0.214E-02 0.946E-03
   0.154E+01 0.150E+03 0.519E+02   -.154E+01 -.148E+03 -.532E+02   0.701E-02 -.140E+01 0.129E+01   -.139E-03 -.165E-02 -.847E-03
   0.197E+01 -.140E+03 0.392E+02   -.196E+01 0.139E+03 -.405E+02   -.580E-02 0.138E+01 0.131E+01   -.255E-03 0.147E-02 -.214E-02
   0.211E+01 0.152E+03 -.465E+02   -.212E+01 -.151E+03 0.478E+02   0.889E-02 -.143E+01 -.132E+01   0.158E-03 -.261E-02 0.139E-03
   0.145E+00 0.105E+03 0.574E-01   -.114E+00 -.105E+03 -.592E+00   -.323E-01 0.345E+00 0.537E+00   0.110E-03 -.481E-02 -.434E-03
   -.196E+00 -.894E+02 -.125E+01   0.213E+00 0.897E+02 0.178E+01   -.240E-01 -.356E+00 -.545E+00   0.447E-04 0.571E-02 0.419E-03
   0.121E+00 0.106E+03 -.553E+01   -.114E+00 -.106E+03 0.607E+01   -.842E-02 0.355E+00 -.547E+00   0.749E-04 -.478E-02 0.210E-03
   0.135E+00 -.914E+02 0.620E+01   -.111E+00 0.917E+02 -.675E+01   -.214E-01 -.318E+00 0.561E+00   -.648E-04 0.586E-02 -.197E-03
   -.554E-01 -.556E+02 -.156E+01   0.530E-01 0.555E+02 0.160E+01   -.164E-02 0.705E-01 -.367E-02   0.951E-04 0.447E-02 -.125E-03
   -.123E-01 0.688E+02 0.258E+00   0.114E-01 -.687E+02 -.303E+00   -.291E-02 -.741E-01 0.139E-01   0.535E-04 -.380E-02 -.117E-03
   -.725E-01 -.566E+02 -.275E+01   0.563E-01 0.565E+02 0.273E+01   0.861E-02 0.226E-01 -.245E-01   -.120E-03 0.441E-02 -.108E-03
   -.719E-01 0.691E+02 0.119E+01   0.480E-01 -.690E+02 -.116E+01   0.106E-01 -.587E-01 0.367E-02   0.839E-05 -.386E-02 0.720E-04
   0.433E-03 0.276E+02 -.999E+00   0.243E-02 -.276E+02 0.969E+00   -.319E-02 -.606E-01 0.727E-01   0.377E-04 -.129E-02 -.178E-03
   -.312E-02 -.160E+02 -.187E+01   0.515E-02 0.159E+02 0.190E+01   -.254E-02 0.605E-01 -.696E-01   0.789E-04 0.156E-02 -.208E-04
   0.634E-02 0.276E+02 -.105E+00   -.483E-02 -.276E+02 0.138E+00   -.282E-02 -.488E-01 -.738E-01   -.827E-04 -.132E-02 0.128E-03
   -.615E-02 -.154E+02 -.210E+01   0.777E-02 0.153E+02 0.207E+01   -.224E-02 0.567E-01 0.738E-01   -.352E-04 0.164E-02 -.253E-03
   0.219E+01 -.160E+03 -.601E+02   -.221E+01 0.158E+03 0.614E+02   0.260E-01 0.147E+01 -.134E+01   -.211E-03 0.174E-02 0.607E-03
   0.222E+01 0.163E+03 0.431E+02   -.224E+01 -.162E+03 -.444E+02   0.912E-02 -.145E+01 0.136E+01   -.375E-03 0.275E-03 -.169E-02
   0.268E+01 -.162E+03 0.502E+02   -.264E+01 0.161E+03 -.515E+02   -.324E-01 0.143E+01 0.132E+01   0.130E-04 0.191E-02 -.474E-03
   0.236E+01 0.159E+03 -.600E+02   -.233E+01 -.157E+03 0.613E+02   -.295E-01 -.143E+01 -.132E+01   0.139E-04 -.648E-03 0.896E-03
   0.288E+00 0.112E+03 -.332E+00   -.255E+00 -.112E+03 -.188E+00   -.382E-01 0.327E+00 0.531E+00   0.185E-04 -.468E-02 -.255E-03
   0.130E+00 -.994E+02 -.864E+01   -.106E+00 0.998E+02 0.917E+01   -.300E-01 -.334E+00 -.533E+00   0.167E-03 0.533E-02 0.980E-04
   0.236E+00 0.112E+03 -.224E+01   -.224E+00 -.113E+03 0.278E+01   -.128E-01 0.340E+00 -.554E+00   -.245E-04 -.482E-02 0.656E-03
   0.618E-01 -.962E+02 -.534E+01   -.554E-01 0.965E+02 0.477E+01   -.452E-02 -.307E+00 0.584E+00   -.504E-04 0.537E-02 -.552E-03
   -.503E-01 -.611E+02 -.228E+01   0.353E-01 0.610E+02 0.232E+01   0.816E-02 0.618E-01 0.145E-01   0.140E-03 0.434E-02 -.908E-04
   -.353E-01 0.711E+02 -.201E+01   0.225E-01 -.711E+02 0.197E+01   0.733E-02 -.711E-01 0.290E-02   0.776E-04 -.396E-02 0.246E-04
   -.147E-03 -.617E+02 -.217E+00   -.109E-02 0.616E+02 0.185E+00   -.190E-02 0.572E-01 -.206E-01   0.206E-04 0.441E-02 -.798E-04
   -.891E-02 0.704E+02 -.241E+01   0.670E-02 -.703E+02 0.245E+01   0.708E-03 -.859E-01 -.727E-03   -.299E-04 -.388E-02 -.511E-04
   -.891E-03 0.274E+02 0.166E+01   0.226E-02 -.273E+02 -.170E+01   -.252E-02 -.447E-01 0.671E-01   -.112E-04 -.130E-02 0.483E-04
   0.299E-02 -.163E+02 0.172E+01   -.140E-02 0.162E+02 -.168E+01   -.224E-02 0.582E-01 -.688E-01   -.348E-04 0.154E-02 0.208E-03
   -.146E-01 0.273E+02 0.159E+01   0.150E-01 -.273E+02 -.155E+01   -.164E-02 -.517E-01 -.735E-01   0.948E-04 -.126E-02 0.142E-03
   -.483E-02 -.166E+02 0.823E+00   0.532E-02 0.166E+02 -.858E+00   -.198E-02 0.628E-01 0.666E-01   0.751E-04 0.152E-02 0.259E-04
   0.328E+01 -.149E+03 -.367E+02   -.332E+01 0.148E+03 0.380E+02   0.398E-01 0.140E+01 -.130E+01   0.159E-03 0.336E-02 0.642E-03
   0.266E+01 0.164E+03 0.587E+02   -.268E+01 -.162E+03 -.600E+02   0.188E-01 -.135E+01 0.131E+01   0.115E-03 -.224E-02 0.353E-03
   0.351E+01 -.139E+03 0.653E+02   -.349E+01 0.138E+03 -.666E+02   -.311E-01 0.146E+01 0.138E+01   -.647E-03 0.110E-02 -.125E-02
   0.287E+01 0.166E+03 -.471E+02   -.285E+01 -.165E+03 0.485E+02   -.320E-01 -.142E+01 -.134E+01   -.454E-03 0.632E-03 0.173E-02
   0.319E+00 0.109E+03 0.610E+01   -.297E+00 -.109E+03 -.666E+01   -.175E-01 0.298E+00 0.580E+00   -.375E-04 -.487E-02 -.293E-03
   0.344E+00 -.101E+03 0.395E+01   -.318E+00 0.101E+03 -.338E+01   -.245E-01 -.331E+00 -.585E+00   -.652E-04 0.554E-02 0.492E-03
   0.391E+00 0.106E+03 0.201E+01   -.352E+00 -.107E+03 -.147E+01   -.475E-01 0.358E+00 -.546E+00   0.706E-04 -.479E-02 0.171E-03
   0.275E+00 -.103E+03 0.487E+01   -.251E+00 0.103E+03 -.542E+01   -.280E-01 -.335E+00 0.558E+00   -.428E-05 0.544E-02 -.129E-04
   0.172E-01 -.589E+02 0.344E+01   -.219E-01 0.588E+02 -.341E+01   0.138E-02 0.630E-01 0.614E-02   -.191E-04 0.445E-02 0.221E-03
   -.731E-01 0.711E+02 0.210E+01   0.541E-01 -.711E+02 -.213E+01   0.905E-02 -.244E-01 -.245E-01   -.675E-04 -.411E-02 -.260E-04
   -.785E-02 -.572E+02 0.343E+01   -.157E-03 0.571E+02 -.347E+01   0.462E-02 0.748E-01 -.157E-02   0.154E-03 0.453E-02 0.424E-04
   -.446E-01 0.718E+02 0.914E+00   0.434E-01 -.717E+02 -.877E+00   -.244E-02 -.648E-01 -.220E-02   0.188E-03 -.421E-02 0.275E-03
   0.284E-02 0.273E+02 -.767E+00   -.272E-02 -.273E+02 0.735E+00   -.180E-02 -.654E-01 0.637E-01   -.537E-04 -.118E-02 -.164E-03
   0.699E-02 -.143E+02 0.244E+00   -.665E-02 0.143E+02 -.205E+00   -.184E-02 0.525E-01 -.660E-01   -.597E-05 0.148E-02 0.101E-03
   0.778E-02 0.274E+02 -.138E+01   -.468E-02 -.274E+02 0.141E+01   -.408E-02 -.599E-01 -.642E-01   0.227E-04 -.111E-02 -.414E-04
   -.307E-02 -.146E+02 0.119E+01   0.470E-02 0.145E+02 -.122E+01   -.228E-02 0.637E-01 0.690E-01   0.963E-04 0.155E-02 -.412E-04
   0.487E+01 -.134E+03 -.574E+02   -.487E+01 0.133E+03 0.586E+02   -.109E-02 0.142E+01 -.131E+01   0.194E-03 0.490E-02 -.107E-02
   0.313E+01 0.151E+03 0.519E+02   -.313E+01 -.149E+03 -.532E+02   0.951E-03 -.141E+01 0.132E+01   0.149E-04 -.260E-02 -.592E-04
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 -----------------------------------------------------------------------------------------------
   0.455E+03 0.300E+00 -.879E+00   -.284E-12 -.222E-11 0.256E-12   -.455E+03 -.191E+00 0.938E+00   -.167E-01 0.568E-01 -.117E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001873     -0.005730      0.036694
      0.00000     12.39458      3.05075        -0.000387      0.015660     -0.036358
      1.93346     10.46111      5.78509        -0.000202     -0.012123     -0.035734
      1.93346     12.39458      1.68358        -0.001109      0.015649      0.032733
      0.02242     18.24459      4.40655         0.004237      0.022631      0.000148
      0.01831      4.60388      3.05561         0.004639     -0.023474      0.020395
      1.95398     18.24295      5.79335         0.014337      0.000747      0.006011
      1.95179      4.60717      1.67131         0.009737     -0.002160     -0.010038
     -0.00551      6.58096      4.40091        -0.007916      0.041234      0.009603
     -0.00004     16.26957      3.06276        -0.008017     -0.040983     -0.010609
      1.92553      6.58862      5.79704         0.005388      0.005665     -0.012081
      1.93258     16.26715      1.66960        -0.000238     -0.012755      0.011451
      0.00000     14.32804      4.41792        -0.003019     -0.002772      0.029627
      0.00000      8.52765      3.05075        -0.005882      0.001454     -0.035333
      1.93346     14.32804      5.78509        -0.008101     -0.032061     -0.048682
      1.93346      8.52765      1.68358        -0.005925      0.031119      0.041538
      0.00000     10.46111      9.88659        -0.001644     -0.014771      0.033061
      0.00000     12.39458      8.51942        -0.001712      0.015094     -0.031454
      1.93346     10.46111     11.25376        -0.000982     -0.016554     -0.029162
      1.93346     12.39458      7.15225         0.000166      0.016011      0.033491
      0.01648     18.24631      9.87385         0.004362      0.002582     -0.006819
      0.02249      4.61032      8.52933         0.002814     -0.005549     -0.000564
      1.94954     18.24110     11.25929         0.008186      0.016426      0.013887
      1.95426      4.61223      7.14146         0.001427     -0.015666     -0.007445
     -0.00167      6.58651      9.87309        -0.001390      0.015983      0.001995
     -0.00132     16.26831      8.53307        -0.006340     -0.019831     -0.009830
      1.93211      6.58773     11.26488        -0.000938      0.014942     -0.007412
      1.93025     16.26653      7.13846         0.003170     -0.007233      0.012991
      0.00000     14.32804      9.88659        -0.003801     -0.021401      0.040887
      0.00000      8.52765      8.51942        -0.003569      0.015822     -0.031377
      1.93346     14.32804     11.25376        -0.007505     -0.044814     -0.047854
      1.93346      8.52765      7.15225        -0.013138      0.032227      0.037424
      0.00000     10.46111     15.35526        -0.000098     -0.014522      0.042313
      0.00000     12.39458     13.98809        -0.000232      0.016805     -0.035694
      1.93346     10.46111      0.31642        -0.001194     -0.006983     -0.040986
      1.93346     12.39458     12.62092        -0.000463      0.013058      0.039543
      0.01917     18.24349     15.34060         0.007236      0.019488     -0.020455
      0.02429      4.60955     13.99745        -0.006164     -0.016893      0.028854
      1.95225     18.24183      0.32275         0.003377      0.025139      0.016547
      1.95657      4.61277     12.60938         0.003644     -0.026445     -0.015104
     -0.00302      6.58647     15.34221        -0.005445      0.012286      0.010365
     -0.00356     16.26571     13.99900        -0.005592     -0.009515      0.003053
      1.92879      6.58704      0.33133        -0.000357      0.006950     -0.020265
      1.92787     16.26607     12.60496         0.002063     -0.003172      0.018386
      0.00000     14.32804     15.35526        -0.006490     -0.028235      0.049387
      0.00000      8.52765     13.98809        -0.005174      0.017698     -0.039444
      1.93346     14.32804      0.31642        -0.002925     -0.023056     -0.052841
      1.93346      8.52765     12.62092        -0.001339      0.014834      0.044110
      3.86693     10.46111      4.41792        -0.000968     -0.001929      0.029553
      3.86693     12.39458      3.05075        -0.000485      0.014239     -0.030579
      5.80039     10.46111      5.78509        -0.000938     -0.012182     -0.035803
      5.80039     12.39458      1.68358        -0.001217      0.015666      0.031334
      3.88849     18.24250      4.40922         0.004960      0.016914     -0.027064
      3.88437      4.61233      3.05702        -0.000147     -0.016132      0.021699
      5.82389     18.24309      5.79309        -0.011166      0.026453      0.021681
      5.81881      4.61308      1.67235        -0.011811     -0.036893     -0.022786
      3.85851      6.58944      4.40303         0.004591     -0.008100      0.017804
      3.86601     16.26663      3.06387         0.002278     -0.006487     -0.017726
      5.79521      6.58844      5.79421        -0.008718      0.013127     -0.007123
      5.79982     16.26792      1.67028        -0.003677     -0.022871      0.005975
      3.86693     14.32804      4.41792        -0.003145     -0.022281      0.036036
      3.86693      8.52765      3.05075        -0.009790      0.042842     -0.047075
      5.80039     14.32804      5.78509        -0.003037     -0.015132     -0.040028
      5.80039      8.52765      1.68358        -0.003267      0.026390      0.034847
      3.86693     10.46111      9.88659        -0.001540     -0.014284      0.030657
      3.86693     12.39458      8.51942        -0.001308      0.012461     -0.027389
      5.80039     10.46111     11.25376        -0.000765     -0.016575     -0.029271
      5.80039     12.39458      7.15225        -0.000360      0.016541      0.033944
      3.88398     18.23695      9.87647         0.000790      0.025447     -0.022363
      3.89071      4.60960      8.52438        -0.002463     -0.014732      0.024306
      5.81740     18.23924     11.25988         0.005280      0.022874      0.020469
      5.82473      4.61348      7.14001         0.002172     -0.032267     -0.027366
      3.86604      6.58562      9.87088        -0.002767      0.009966      0.010844
      3.86316     16.26384      8.53145         0.005073     -0.005216     -0.016815
      5.79866      6.58637     11.26664        -0.000358      0.022911     -0.012134
      5.79896     16.26803      7.14067        -0.005673     -0.023105      0.003833
      3.86693     14.32804      9.88659        -0.005113     -0.043836      0.044417
      3.86693      8.52765      8.51942        -0.000404      0.015142     -0.034162
      5.80039     14.32804     11.25376        -0.006634     -0.030644     -0.039810
      5.80039      8.52765      7.15225        -0.004051      0.023504      0.028635
      3.86693     10.46111     15.35526        -0.000286     -0.013483      0.039889
      3.86693     12.39458     13.98809        -0.000466      0.016466     -0.033505
      5.80039     10.46111      0.31642        -0.002692     -0.005581     -0.038430
      5.80039     12.39458     12.62092        -0.001689      0.012863      0.039396
      3.88620     18.24201     15.34502         0.001957      0.023909     -0.029981
      3.88888      4.61365     13.99457        -0.001586     -0.025791      0.031838
      5.82159     18.24191      0.32261         0.006026      0.031735      0.028182
      5.82468      4.61180     12.61234         0.000712     -0.015039     -0.017112
      3.86151      6.58814     15.34228         0.003478      0.006248      0.017043
      3.86144     16.26630     13.99975         0.002744     -0.011218     -0.004548
      5.79645      6.58820      0.32822        -0.003463      0.018333     -0.010986
      5.79597     16.26625     12.60836        -0.004380     -0.011028      0.002891
      3.86693     14.32804     15.35526        -0.008919     -0.028732      0.046681
      3.86693      8.52765     13.98809        -0.008244      0.029981     -0.040276
      5.80039     14.32804      0.31642        -0.001572     -0.014243     -0.048633
      5.80039      8.52765     12.62092        -0.003933      0.011477      0.045119
      7.33148     24.94324      8.62333        -0.047528     -0.001524     -0.043379
      0.09702      3.29141      4.12320         0.010477      0.033300      0.008799
      2.03384      3.30348      0.59474        -0.023961      0.000318     -0.023728
      0.09654      3.30606      9.60536         0.005082     -0.002497      0.017220
      2.03241      3.31036      6.06102         0.003490     -0.003529     -0.004311
      0.10127      3.30385     15.07507         0.035813      0.023835     -0.029164
      2.03487      3.30736     11.53337         0.001875      0.005975      0.000471
      3.96322      3.30947      4.13486         0.022075     -0.000485      0.009494
      5.89920      3.30813      0.59584        -0.017384     -0.008132     -0.027520
      3.96675      3.30692      9.60389         0.041174      0.010155     -0.021435
      5.90857      3.30843      6.06214        -0.006581      0.008582      0.003285
      3.96259      3.30805     15.07111         0.054960      0.011799     -0.033089
      5.90292      3.30887     11.53324         0.001036      0.002273     -0.001179
      0.09962     19.55264      3.33485         0.006295     -0.009096     -0.019722
      2.03561     19.54653      6.86917        -0.001690      0.013182      0.016942
      0.09537     19.55275      8.80008         0.017056     -0.014859     -0.001571
      2.03520     19.54482     12.33605        -0.016964     -0.004405      0.021483
      0.09989     19.54636     14.26075         0.007912     -0.011838      0.005388
      2.03313     19.54459      1.40190        -0.009063     -0.003676      0.006917
      3.96316     19.54393      3.32851         0.028223     -0.010039      0.001365
      5.90682     19.55053      6.86863        -0.010938      0.002204      0.010191
      3.96711     19.54055      8.79851         0.017169     -0.001620     -0.001103
      5.89784     19.54861     12.33167        -0.007838     -0.000979      0.017691
      3.96539     19.54498     14.26613         0.034188     -0.007301      0.012517
      5.90461     19.54483      1.40238        -0.006836     -0.009302     -0.002058
      7.07709      3.21882      4.77899         0.000435      0.004561     -0.000970
      1.27556      3.22740     -0.05728         0.022726      0.001105      0.015429
      7.07435      3.23389     10.25995         0.008975      0.005176     -0.012282
      1.27354      3.22800      5.41289         0.001739      0.003716     -0.002242
      7.08028      3.22910     15.72855        -0.034568      0.007092      0.007100
      1.27511      3.22906     10.88529         0.005817      0.001267     -0.004905
      3.20674      3.23820      4.78809        -0.001523     -0.006898      0.003157
      5.14154      3.22708     -0.05571         0.019960      0.016949      0.021280
      3.21003      3.23367     10.25514        -0.027340     -0.004942      0.017570
      5.14910      3.22491      5.41491        -0.009557      0.018315     -0.000075
      3.20510      3.23300     15.72075        -0.025992     -0.002394      0.030198
      5.14430      3.23348     10.88335        -0.004803     -0.000865     -0.004176
      7.07838     19.62515      2.68005        -0.000768     -0.002051      0.004184
      1.27597     19.63071      7.51606         0.008410     -0.000632      0.006309
      7.08001     19.62095      8.13795        -0.014931     -0.000496      0.009230
      1.27771     19.62053     12.98840         0.013788      0.002043     -0.011430
      7.07791     19.62418     13.60770        -0.008448     -0.010815      0.007127
      1.27522     19.62294      2.05271         0.009623     -0.001829     -0.004856
      3.20789     19.61249      2.67342        -0.007413      0.007494      0.001116
      5.15133     19.62809      7.52245        -0.008799     -0.023170     -0.015162
      3.20904     19.61758      8.14809         0.001443      0.004412     -0.006165
      5.14167     19.62362     12.98496         0.010481     -0.002156     -0.005570
      3.21015     19.61908     13.61290        -0.022967     -0.002129     -0.013670
      5.14616     19.62129      2.05249        -0.003065     -0.001749     -0.000466
      6.58942     27.03339     10.36725         0.026182     -0.021396      0.024491
      5.49654     26.18715     11.48750        -0.008310     -0.012043     -0.042347
      7.25324     26.20817     11.80100        -0.032079     -0.034038      0.009017
      7.06578     23.46770     11.69691        -0.033456      0.033817      0.006499
      5.32981     23.76943     11.41143        -0.000631      0.008252     -0.047927
      6.28089     22.85432     10.21863         0.030561      0.001305      0.017583
      6.33200     27.15847      7.20085         0.039119      0.054801      0.019957
      6.58773     26.43966      5.59165        -0.014274     -0.025508     -0.028287
      4.96761     26.40875      6.33926         0.007861      0.000446      0.033005
      4.80481     23.95081      6.26132         0.013299     -0.005690      0.033418
      6.40973     23.75427      5.50579        -0.011522      0.028962     -0.025047
      6.05544     22.97444      7.06624         0.032969     -0.062274      0.014559
      0.46290     26.15936      8.59322         0.030532      0.021691     -0.000374
      0.30515     23.63354      8.50426         0.023065     -0.028909     -0.001381
      6.62878     24.93301     10.20309         0.000600      0.005909      0.022003
      6.36005     25.05378      7.19726         0.028813      0.008591     -0.023773
      6.48852     26.13831     10.99972         0.015657      0.052895      0.028950
      6.31619     23.70648     10.91351         0.009907     -0.050456      0.044743
      6.05005     26.31853      6.55316        -0.052126     -0.075584     -0.030424
      5.88914     23.88459      6.47560        -0.046079      0.074368     -0.033967
 -----------------------------------------------------------------------------------
    total drift:                               -0.032313      0.165556      0.057615


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6944436950 eV

  energy  without entropy=     -902.7840766164  energy(sigma->0) =     -902.72432134
 
 d Force = 0.4164155E-03[-0.843E-05, 0.841E-03]  d Energy = 0.4306034E-03-0.142E-04
 d Force =-0.4007249E+01[-0.401E+01,-0.401E+01]  d Ewald  =-0.4007249E+01-0.443E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1160396E-02  (-0.3978175E-01)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7228075 magnetization 

  free energy =  -0.902695610148E+03  energy without entropy=  -0.902785750824E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1172117E-02  (-0.1309579E-02)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7226286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8684
  0.8684

  free energy =  -0.902696782265E+03  energy without entropy=  -0.902786635104E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.6580949E-04  (-0.3576770E-04)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7228401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2820
  1.2820  1.2820

  free energy =  -0.902696716456E+03  energy without entropy=  -0.902787099390E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.3731438E-05  (-0.2286927E-04)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7231404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1337
  1.8275  1.0690  0.5047

  free energy =  -0.902696712724E+03  energy without entropy=  -0.902785312769E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.8599345E-05  (-0.1452192E-04)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7220647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0480
  2.1583  0.8417  0.8417  0.3503

  free energy =  -0.902696704125E+03  energy without entropy=  -0.902787592991E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.7028655E-05  (-0.2194229E-05)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7220647 magnetization 

  free energy =  -0.902696697096E+03  energy without entropy=  -0.902786718984E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6452       2 -87.6445       3 -87.6437       4 -87.6440       5 -88.0205
       6 -88.0201       7 -88.0172       8 -88.0172       9 -87.6308      10 -87.6292
      11 -87.6285      12 -87.6286      13 -87.6536      14 -87.6547      15 -87.6518
      16 -87.6531      17 -87.6443      18 -87.6443      19 -87.6436      20 -87.6438
      21 -88.0154      22 -88.0206      23 -88.0145      24 -88.0225      25 -87.6269
      26 -87.6263      27 -87.6273      28 -87.6259      29 -87.6538      30 -87.6532
      31 -87.6515      32 -87.6537      33 -87.6442      34 -87.6441      35 -87.6438
      36 -87.6436      37 -88.0235      38 -88.0230      39 -88.0209      40 -88.0185
      41 -87.6279      42 -87.6270      43 -87.6275      44 -87.6264      45 -87.6532
      46 -87.6539      47 -87.6526      48 -87.6535      49 -87.6433      50 -87.6434
      51 -87.6432      52 -87.6437      53 -88.0171      54 -88.0140      55 -88.0259
      56 -88.0162      57 -87.6273      58 -87.6285      59 -87.6287      60 -87.6283
      61 -87.6526      62 -87.6517      63 -87.6532      64 -87.6530      65 -87.6443
      66 -87.6430      67 -87.6441      68 -87.6438      69 -88.0101      70 -88.0208
      71 -88.0153      72 -88.0208      73 -87.6290      74 -87.6235      75 -87.6284
      76 -87.6290      77 -87.6517      78 -87.6540      79 -87.6532      80 -87.6539
      81 -87.6429      82 -87.6431      83 -87.6434      84 -87.6441      85 -88.0171
      86 -88.0159      87 -88.0210      88 -88.0205      89 -87.6273      90 -87.6278
      91 -87.6263      92 -87.6270      93 -87.6525      94 -87.6523      95 -87.6527
      96 -87.6540      97 -86.2281      98 -74.8181      99 -74.8200     100 -74.8171
     101 -74.8249     102 -74.8216     103 -74.8225     104 -74.8032     105 -74.8178
     106 -74.8183     107 -74.8255     108 -74.8099     109 -74.8290     110 -74.8213
     111 -74.8188     112 -74.8074     113 -74.8143     114 -74.8247     115 -74.8248
     116 -74.8082     117 -74.8365     118 -74.8080     119 -74.8213     120 -74.8141
     121 -74.8222     122 -38.2194     123 -38.2146     124 -38.2100     125 -38.2298
     126 -38.2119     127 -38.2182     128 -38.2012     129 -38.2116     130 -38.2120
     131 -38.2309     132 -38.2070     133 -38.2214     134 -38.2158     135 -38.2213
     136 -38.2025     137 -38.2073     138 -38.2169     139 -38.2179     140 -38.1980
     141 -38.2278     142 -38.2021     143 -38.2166     144 -38.2083     145 -38.2179
     146 -35.0053     147 -34.7689     148 -34.6641     149 -34.6572     150 -34.7677
     151 -34.9926     152 -35.0070     153 -34.6732     154 -34.7458     155 -34.7386
     156 -34.6656     157 -35.0029     158 -33.4559     159 -33.4519     160 -65.9937
     161 -66.0106     162 -52.1199     163 -52.1164     164 -52.1203     165 -52.1168
 
 
 
 E-fermi :   2.2555     XC(G=0):  -6.8066     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4954      2.00000
      2     -19.4950      2.00000
      3     -19.4665      2.00000
      4     -19.4657      2.00000
      5     -19.4640      2.00000
      6     -19.4635      2.00000
      7     -19.0211      2.00000
      8     -19.0199      2.00000
      9     -19.0186      2.00000
     10     -19.0179      2.00000
     11     -19.0124      2.00000
     12     -19.0117      2.00000
     13     -19.0110      2.00000
     14     -19.0101      2.00000
     15     -19.0075      2.00000
     16     -19.0075      2.00000
     17     -19.0039      2.00000
     18     -18.9990      2.00000
     19     -18.6090      2.00000
     20     -18.6066      2.00000
     21     -18.6061      2.00000
     22     -18.6057      2.00000
     23     -18.5663      2.00000
     24     -18.5652      2.00000
     25     -15.4203      2.00000
     26     -15.1825      2.00000
     27     -10.5455      2.00000
     28     -10.4868      2.00000
     29     -10.2404      2.00000
     30      -9.9093      2.00000
     31      -9.7709      2.00000
     32      -9.7705      2.00000
     33      -9.4597      2.00000
     34      -9.4593      2.00000
     35      -9.4457      2.00000
     36      -9.0414      2.00000
     37      -9.0402      2.00000
     38      -8.9280      2.00000
     39      -8.7519      2.00000
     40      -8.6205      2.00000
     41      -8.6186      2.00000
     42      -8.4002      2.00000
     43      -8.3999      2.00000
     44      -8.3540      2.00000
     45      -8.2877      2.00000
     46      -8.2866      2.00000
     47      -8.2643      2.00000
     48      -8.2634      2.00000
     49      -8.1255      2.00000
     50      -8.1246      2.00000
     51      -8.1244      2.00000
     52      -8.1228      2.00000
     53      -8.1107      2.00000
     54      -8.1103      2.00000
     55      -8.1030      2.00000
     56      -8.0473      2.00000
     57      -8.0443      2.00000
     58      -8.0276      2.00000
     59      -8.0256      2.00000
     60      -8.0253      2.00000
     61      -8.0243      2.00000
     62      -8.0241      2.00000
     63      -8.0217      2.00000
     64      -7.8138      2.00000
     65      -7.8123      2.00000
     66      -7.8117      2.00000
     67      -7.8099      2.00000
     68      -7.7903      2.00000
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    266      -0.5071      2.00000
    267      -0.3827      2.00000
    268      -0.3806      2.00000
    269      -0.2586      2.00000
    270      -0.2573      2.00000
    271      -0.2571      2.00000
    272      -0.2563      2.00000
    273      -0.1618      2.00000
    274      -0.1616      2.00000
    275      -0.0960      2.00000
    276      -0.0954      2.00000
    277      -0.0680      2.00000
    278      -0.0674      2.00000
    279       0.0209      2.00000
    280       0.0216      2.00000
    281       0.0234      2.00000
    282       0.0250      2.00000
    283       0.1009      2.00000
    284       0.1013      2.00000
    285       0.1024      2.00000
    286       0.1035      2.00000
    287       0.4276      2.00000
    288       0.4280      2.00000
    289       0.4284      2.00000
    290       0.4297      2.00000
    291       0.5998      2.00000
    292       0.6001      2.00000
    293       0.6009      2.00000
    294       0.6013      2.00000
    295       0.6480      2.00000
    296       0.6497      2.00000
    297       1.7181      2.00097
    298       2.0920      1.98874
    299       2.4977     -0.07086
    300       2.4998     -0.07091
    301       2.7618     -0.00201
    302       2.7635     -0.00193
    303       3.0154     -0.00000
    304       3.0167     -0.00000
    305       3.3122     -0.00000
    306       3.3147     -0.00000
    307       3.3205     -0.00000
    308       3.3215     -0.00000
    309       3.3219     -0.00000
    310       3.3228     -0.00000
    311       3.4219     -0.00000
    312       3.4230     -0.00000
    313       3.4231     -0.00000
    314       3.4238     -0.00000
    315       3.6418     -0.00000
    316       3.6437     -0.00000
    317       3.6641     -0.00000
    318       3.6646     -0.00000
    319       3.6666     -0.00000
    320       3.6674     -0.00000
    321       3.6947     -0.00000
    322       3.6972     -0.00000
    323       3.7001     -0.00000
    324       3.7006     -0.00000
    325       3.7790     -0.00000
    326       3.7816     -0.00000
    327       3.7824     -0.00000
    328       3.7845     -0.00000
    329       4.0691     -0.00000
    330       4.0700     -0.00000
    331       4.0710     -0.00000
    332       4.0722     -0.00000
    333       4.1181     -0.00000
    334       4.1187     -0.00000
    335       4.2100     -0.00000
    336       4.2111     -0.00000
    337       4.2221     -0.00000
    338       4.2231     -0.00000
    339       4.4011     -0.00000
    340       4.4027     -0.00000
    341       4.4031     -0.00000
    342       4.4037     -0.00000
    343       4.4949     -0.00000
    344       4.4956     -0.00000
    345       4.4963     -0.00000
    346       4.4968     -0.00000
    347       4.4979     -0.00000
    348       4.4993     -0.00000
    349       4.5518     -0.00000
    350       4.5523     -0.00000
    351       4.5526     -0.00000
    352       4.5535     -0.00000
    353       4.5967     -0.00000
    354       4.6017     -0.00000
    355       4.8314     -0.00000
    356       4.8321     -0.00000
    357       4.8336     -0.00000
    358       4.8340     -0.00000
    359       4.9558     -0.00000
    360       4.9581     -0.00000
    361       4.9974     -0.00000
    362       4.9977     -0.00000
    363       4.9978     -0.00000
    364       4.9984     -0.00000
    365       5.0014     -0.00000
    366       5.0041     -0.00000
    367       5.1307     -0.00000
    368       5.1326     -0.00000
    369       5.1338     -0.00000
    370       5.1342     -0.00000
    371       5.1495     -0.00000
    372       5.1537     -0.00000
    373       5.3217     -0.00000
    374       5.3266     -0.00000
    375       5.3572     -0.00000
    376       5.3596     -0.00000
    377       5.3600     -0.00000
    378       5.3624     -0.00000
    379       5.4182     -0.00000
    380       5.4187     -0.00000
    381       5.4203     -0.00000
    382       5.4211     -0.00000
    383       5.6517     -0.00000
    384       5.6829     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 26.415  36.863  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
 -0.000  -0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.002   0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.001   0.002   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892   0.000   0.000  -0.648  -0.000
  0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23572.52263-33665.14501 24031.72047    58.11083   -46.94793   100.52610
  Hartree 30452.91134-24514.22926 29791.75074    36.15365   -44.72907    70.92707
  E(xc)   -2173.96091 -2177.14627 -2170.87116     0.07787     0.02282     0.07846
  Local  -61451.73571 50673.51841-61161.00154   -91.43262    92.81093  -169.07569
  n-local  2964.69781  2972.22546  2982.48577     0.73955     0.02117     0.79327
  augment  -398.11650  -385.46557  -397.64408    -0.12098    -0.04530    -0.09322
  Kinetic  6765.52455  6813.25843  6611.16818    -3.47593    -1.01606    -3.05747
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.8057792    -20.6327993    -50.0406202      0.0523822      0.1165620      0.0985170
  in kB       -2.5752484     -9.1520160    -22.1963366      0.0232350      0.0517030      0.0436988
  external PRESSURE =     -11.3078670 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.417E-03 0.274E+02 0.167E+01   -.189E-03 -.274E+02 -.170E+01   -.142E-02 -.524E-01 0.605E-01   -.182E-04 -.533E-03 -.880E-04
   0.945E-03 -.163E+02 0.171E+01   0.992E-03 0.162E+02 -.168E+01   -.265E-02 0.553E-01 -.647E-01   -.706E-05 0.535E-03 0.201E-03
   0.122E-01 0.273E+02 0.157E+01   -.970E-02 -.273E+02 -.154E+01   -.296E-02 -.542E-01 -.717E-01   -.126E-03 -.334E-03 0.999E-06
   0.365E-02 -.166E+02 0.828E+00   -.292E-02 0.166E+02 -.860E+00   -.206E-02 0.591E-01 0.653E-01   -.981E-04 0.447E-03 0.105E-03
   0.141E+01 -.148E+03 -.360E+02   -.140E+01 0.147E+03 0.373E+02   -.617E-02 0.140E+01 -.130E+01   -.224E-03 -.158E-02 0.743E-03
   0.226E+01 0.163E+03 0.583E+02   -.227E+01 -.162E+03 -.597E+02   0.779E-02 -.136E+01 0.134E+01   -.213E-03 0.247E-02 -.149E-02
   0.201E+01 -.143E+03 0.647E+02   -.200E+01 0.141E+03 -.660E+02   0.542E-04 0.138E+01 0.131E+01   0.517E-03 -.546E-03 -.294E-03
   0.256E+01 0.167E+03 -.474E+02   -.255E+01 -.166E+03 0.487E+02   -.142E-01 -.140E+01 -.133E+01   0.276E-03 0.484E-03 -.162E-03
   0.215E+00 0.109E+03 0.643E+01   -.195E+00 -.109E+03 -.694E+01   -.272E-01 0.346E+00 0.520E+00   -.350E-04 -.929E-03 -.483E-03
   0.149E+00 -.100E+03 0.389E+01   -.124E+00 0.101E+03 -.336E+01   -.305E-01 -.363E+00 -.544E+00   -.268E-04 0.789E-03 0.104E-03
   0.351E+00 0.106E+03 0.187E+01   -.318E+00 -.107E+03 -.133E+01   -.320E-01 0.352E+00 -.550E+00   -.549E-05 -.117E-02 -.223E-03
   0.187E+00 -.103E+03 0.483E+01   -.178E+00 0.103E+03 -.538E+01   -.138E-01 -.334E+00 0.568E+00   0.174E-03 0.142E-02 -.682E-04
   -.172E-01 -.589E+02 0.352E+01   0.134E-01 0.588E+02 -.347E+01   0.974E-03 0.920E-01 -.205E-01   -.384E-04 0.117E-02 -.239E-03
   -.404E-01 0.713E+02 0.191E+01   0.297E-01 -.712E+02 -.198E+01   0.494E-02 -.874E-01 0.281E-01   0.364E-04 -.144E-02 0.405E-03
   -.376E-01 -.572E+02 0.344E+01   0.235E-01 0.572E+02 -.347E+01   0.671E-02 0.465E-01 -.167E-01   -.124E-03 0.108E-02 -.173E-03
   -.502E-02 0.718E+02 0.952E+00   -.323E-02 -.717E+02 -.902E+00   0.287E-02 -.619E-01 -.888E-02   -.208E-03 -.136E-02 0.112E-03
   -.229E-03 0.273E+02 -.768E+00   0.163E-02 -.273E+02 0.737E+00   -.334E-02 -.579E-01 0.646E-01   0.255E-04 -.241E-03 -.823E-04
   -.776E-02 -.144E+02 0.233E+00   0.785E-02 0.143E+02 -.201E+00   -.191E-02 0.594E-01 -.629E-01   -.281E-04 0.411E-03 0.234E-04
   -.412E-02 0.274E+02 -.137E+01   0.509E-02 -.273E+02 0.141E+01   -.216E-02 -.576E-01 -.663E-01   -.111E-04 -.283E-03 -.102E-03
   0.500E-02 -.146E+02 0.117E+01   -.194E-02 0.146E+02 -.121E+01   -.309E-02 0.617E-01 0.695E-01   -.899E-04 0.308E-03 0.709E-05
   0.343E+00 -.132E+03 -.574E+02   -.340E+00 0.131E+03 0.587E+02   -.596E-02 0.140E+01 -.129E+01   -.123E-03 -.169E-02 0.143E-02
   0.150E+01 0.150E+03 0.518E+02   -.150E+01 -.148E+03 -.531E+02   0.396E-02 -.141E+01 0.129E+01   0.258E-06 0.119E-02 -.871E-03
   0.190E+01 -.140E+03 0.392E+02   -.189E+01 0.139E+03 -.405E+02   -.274E-02 0.138E+01 0.130E+01   -.170E-03 -.382E-03 0.117E-03
   0.206E+01 0.152E+03 -.465E+02   -.207E+01 -.151E+03 0.479E+02   0.751E-02 -.144E+01 -.131E+01   0.609E-04 0.187E-03 -.645E-03
   0.158E+00 0.105E+03 0.160E-01   -.127E+00 -.105E+03 -.554E+00   -.332E-01 0.354E+00 0.545E+00   0.151E-03 -.801E-03 -.273E-03
   -.182E+00 -.894E+02 -.121E+01   0.199E+00 0.897E+02 0.175E+01   -.236E-01 -.359E+00 -.553E+00   0.215E-05 0.936E-03 0.191E-03
   0.143E+00 0.106E+03 -.553E+01   -.132E+00 -.106E+03 0.608E+01   -.136E-01 0.368E+00 -.556E+00   0.189E-03 -.981E-03 0.438E-04
   0.162E+00 -.913E+02 0.618E+01   -.134E+00 0.917E+02 -.673E+01   -.260E-01 -.334E+00 0.568E+00   0.890E-04 0.126E-02 -.219E-03
   -.553E-01 -.556E+02 -.157E+01   0.530E-01 0.555E+02 0.161E+01   -.122E-02 0.686E-01 -.950E-03   0.253E-04 0.106E-02 -.246E-03
   -.639E-02 0.688E+02 0.243E+00   0.623E-02 -.687E+02 -.287E+00   -.312E-02 -.735E-01 0.123E-01   0.499E-04 -.869E-03 -.520E-04
   -.745E-01 -.566E+02 -.275E+01   0.590E-01 0.565E+02 0.273E+01   0.820E-02 0.276E-01 -.219E-01   -.126E-03 0.942E-03 0.812E-05
   -.688E-01 0.691E+02 0.119E+01   0.466E-01 -.690E+02 -.115E+01   0.103E-01 -.645E-01 -.175E-02   0.204E-04 -.983E-03 0.247E-04
   0.623E-03 0.276E+02 -.993E+00   0.214E-02 -.276E+02 0.961E+00   -.318E-02 -.595E-01 0.737E-01   0.162E-04 -.369E-03 -.212E-04
   -.135E-02 -.160E+02 -.186E+01   0.358E-02 0.160E+02 0.189E+01   -.274E-02 0.613E-01 -.703E-01   0.525E-04 0.333E-03 -.277E-04
   0.490E-02 0.276E+02 -.964E-01   -.352E-02 -.275E+02 0.129E+00   -.275E-02 -.495E-01 -.737E-01   -.793E-04 -.356E-03 0.102E-03
   -.634E-02 -.154E+02 -.210E+01   0.796E-02 0.153E+02 0.206E+01   -.235E-02 0.564E-01 0.743E-01   -.289E-04 0.343E-03 -.113E-03
   0.213E+01 -.160E+03 -.602E+02   -.215E+01 0.158E+03 0.615E+02   0.221E-01 0.145E+01 -.130E+01   -.180E-04 0.412E-03 0.136E-03
   0.220E+01 0.163E+03 0.432E+02   -.221E+01 -.161E+03 -.445E+02   0.113E-01 -.143E+01 0.132E+01   -.190E-03 0.215E-02 -.557E-03
   0.262E+01 -.162E+03 0.503E+02   -.259E+01 0.161E+03 -.516E+02   -.287E-01 0.141E+01 0.129E+01   -.243E-04 0.103E-02 0.481E-03
   0.233E+01 0.159E+03 -.601E+02   -.230E+01 -.157E+03 0.614E+02   -.310E-01 -.142E+01 -.130E+01   0.126E-03 0.464E-03 0.208E-03
   0.294E+00 0.112E+03 -.363E+00   -.261E+00 -.112E+03 -.167E+00   -.356E-01 0.346E+00 0.541E+00   0.109E-04 -.138E-02 0.706E-04
   0.156E+00 -.994E+02 -.859E+01   -.129E+00 0.997E+02 0.913E+01   -.308E-01 -.349E+00 -.546E+00   0.209E-03 0.166E-02 0.265E-03
   0.256E+00 0.112E+03 -.222E+01   -.241E+00 -.113E+03 0.275E+01   -.154E-01 0.355E+00 -.561E+00   0.737E-04 -.165E-02 0.388E-03
   0.785E-01 -.962E+02 -.533E+01   -.686E-01 0.965E+02 0.476E+01   -.107E-01 -.320E+00 0.585E+00   0.267E-04 0.157E-02 0.147E-03
   -.482E-01 -.611E+02 -.226E+01   0.328E-01 0.610E+02 0.229E+01   0.833E-02 0.624E-01 0.138E-01   0.955E-04 0.121E-02 0.583E-04
   -.356E-01 0.711E+02 -.200E+01   0.230E-01 -.711E+02 0.196E+01   0.732E-02 -.753E-01 0.499E-02   0.356E-04 -.109E-02 0.112E-03
   0.537E-03 -.617E+02 -.215E+00   -.757E-03 0.616E+02 0.181E+00   -.201E-02 0.580E-01 -.196E-01   0.688E-05 0.125E-02 0.926E-04
   -.751E-02 0.704E+02 -.240E+01   0.579E-02 -.703E+02 0.245E+01   0.411E-03 -.861E-01 -.484E-03   -.304E-04 -.931E-03 -.998E-04
   -.177E-02 0.274E+02 0.166E+01   0.296E-02 -.273E+02 -.170E+01   -.242E-02 -.456E-01 0.663E-01   0.183E-04 -.235E-03 0.831E-04
   0.280E-02 -.163E+02 0.172E+01   -.915E-03 0.162E+02 -.168E+01   -.245E-02 0.578E-01 -.684E-01   0.630E-06 0.421E-03 0.750E-04
   -.110E-01 0.273E+02 0.158E+01   0.118E-01 -.273E+02 -.154E+01   -.187E-02 -.512E-01 -.734E-01   0.125E-03 -.310E-03 0.374E-04
   -.223E-02 -.166E+02 0.827E+00   0.289E-02 0.166E+02 -.862E+00   -.212E-02 0.619E-01 0.667E-01   0.102E-03 0.430E-03 0.106E-03
   0.330E+01 -.149E+03 -.367E+02   -.333E+01 0.148E+03 0.380E+02   0.309E-01 0.139E+01 -.128E+01   0.367E-03 0.125E-02 -.933E-03
   0.264E+01 0.164E+03 0.587E+02   -.266E+01 -.162E+03 -.600E+02   0.171E-01 -.136E+01 0.130E+01   0.190E-03 -.102E-02 0.423E-03
   0.334E+01 -.139E+03 0.653E+02   -.333E+01 0.138E+03 -.667E+02   -.156E-01 0.145E+01 0.136E+01   -.843E-03 -.677E-03 -.663E-03
   0.277E+01 0.166E+03 -.472E+02   -.275E+01 -.165E+03 0.486E+02   -.200E-01 -.141E+01 -.132E+01   -.407E-03 -.711E-03 -.591E-03
   0.313E+00 0.109E+03 0.612E+01   -.291E+00 -.109E+03 -.668E+01   -.177E-01 0.316E+00 0.575E+00   0.424E-04 -.159E-02 0.362E-04
   0.344E+00 -.101E+03 0.393E+01   -.317E+00 0.101E+03 -.337E+01   -.221E-01 -.348E+00 -.579E+00   0.208E-04 0.162E-02 -.131E-03
   0.396E+00 0.106E+03 0.201E+01   -.356E+00 -.107E+03 -.147E+01   -.438E-01 0.373E+00 -.548E+00   0.221E-04 -.122E-02 -.235E-03
   0.279E+00 -.103E+03 0.486E+01   -.254E+00 0.103E+03 -.542E+01   -.266E-01 -.344E+00 0.559E+00   -.990E-04 0.149E-02 0.937E-04
   0.117E-01 -.589E+02 0.345E+01   -.176E-01 0.588E+02 -.342E+01   0.212E-02 0.692E-01 0.645E-03   0.114E-04 0.108E-02 0.600E-04
   -.781E-01 0.711E+02 0.208E+01   0.589E-01 -.711E+02 -.211E+01   0.925E-02 -.331E-01 -.168E-01   -.392E-04 -.112E-02 -.845E-04
   -.761E-02 -.572E+02 0.342E+01   -.785E-03 0.571E+02 -.346E+01   0.456E-02 0.761E-01 -.496E-03   0.148E-03 0.111E-02 -.312E-04
   -.440E-01 0.718E+02 0.928E+00   0.420E-01 -.717E+02 -.889E+00   -.205E-02 -.665E-01 -.345E-02   0.213E-03 -.121E-02 0.120E-03
   0.179E-02 0.273E+02 -.773E+00   -.167E-02 -.273E+02 0.740E+00   -.182E-02 -.648E-01 0.646E-01   -.298E-04 -.335E-03 -.762E-04
   0.722E-02 -.144E+02 0.237E+00   -.695E-02 0.143E+02 -.198E+00   -.183E-02 0.527E-01 -.660E-01   0.277E-04 0.187E-03 -.350E-04
   0.743E-02 0.274E+02 -.138E+01   -.468E-02 -.274E+02 0.141E+01   -.371E-02 -.597E-01 -.645E-01   0.156E-04 -.268E-03 -.115E-03
   -.888E-03 -.146E+02 0.118E+01   0.251E-02 0.146E+02 -.121E+01   -.231E-02 0.643E-01 0.691E-01   0.909E-04 0.366E-03 -.489E-04
   0.487E+01 -.134E+03 -.574E+02   -.487E+01 0.133E+03 0.587E+02   -.538E-02 0.141E+01 -.130E+01   0.297E-03 0.182E-02 -.116E-02
   0.317E+01 0.151E+03 0.519E+02   -.317E+01 -.149E+03 -.532E+02   -.267E-02 -.140E+01 0.130E+01   0.598E-04 0.694E-03 -.332E-03
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 -----------------------------------------------------------------------------------------------
   0.455E+03 0.382E+00 -.840E+00   0.270E-12 0.111E-11 -.554E-12   -.455E+03 -.245E+00 0.910E+00   0.664E-02 0.262E-01 -.314E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001879     -0.004933      0.035288
      0.00000     12.39458      3.05075        -0.000557      0.015116     -0.035196
      1.93346     10.46111      5.78509        -0.000379     -0.012401     -0.036404
      1.93346     12.39458      1.68358        -0.001263      0.015803      0.033044
      0.02350     18.24398      4.40669        -0.000098      0.014975      0.005678
      0.01902      4.60526      3.05604         0.000181     -0.011893      0.001573
      1.95527     18.24287      5.79392         0.006649      0.010358     -0.001568
      1.95266      4.60799      1.67080         0.000315     -0.007524      0.003152
     -0.00557      6.58213      4.40119        -0.007562      0.036547      0.008752
     -0.00021     16.26864      3.06270        -0.005251     -0.031995     -0.010652
      1.92589      6.58828      5.79691         0.001837      0.011094     -0.012007
      1.93268     16.26743      1.66929        -0.004976     -0.017899      0.015181
      0.00000     14.32804      4.41792        -0.002686     -0.007357      0.031109
      0.00000      8.52765      3.05075        -0.005622      0.007184     -0.036826
      1.93346     14.32804      5.78509        -0.007394     -0.029992     -0.048854
      1.93346      8.52765      1.68358        -0.005433      0.029539      0.041478
      0.00000     10.46111      9.88659        -0.001748     -0.014697      0.032297
      0.00000     12.39458      8.51942        -0.001687      0.014678     -0.030741
      1.93346     10.46111     11.25376        -0.001039     -0.016651     -0.029167
      1.93346     12.39458      7.15225         0.000048      0.016355      0.034011
      0.01756     18.24478      9.87398        -0.002486      0.004583      0.004689
      0.02355      4.61108      8.52885        -0.000711     -0.009334     -0.001131
      1.95032     18.24042     11.26016         0.007675      0.011388     -0.001736
      1.95514      4.61246      7.14056         0.000032     -0.021085     -0.000792
     -0.00148      6.58622      9.87286        -0.002081      0.022835      0.006500
     -0.00135     16.26776      8.53266        -0.006210     -0.018936     -0.010529
      1.93222      6.58751     11.26527        -0.002193      0.018410     -0.013745
      1.93033     16.26726      7.13791         0.001730     -0.018802      0.019411
      0.00000     14.32804      9.88659        -0.003270     -0.023477      0.040421
      0.00000      8.52765      8.51942        -0.003066      0.013840     -0.031242
      1.93346     14.32804     11.25376        -0.007198     -0.042392     -0.046122
      1.93346      8.52765      7.15225        -0.011734      0.030854      0.036523
      0.00000     10.46111     15.35526        -0.000240     -0.014376      0.041623
      0.00000     12.39458     13.98809        -0.000308      0.017081     -0.035334
      1.93346     10.46111      0.31642        -0.001282     -0.006994     -0.041261
      1.93346     12.39458     12.62092        -0.000596      0.012957      0.039212
      0.02020     18.24312     15.34052         0.001031      0.011103      0.006050
      0.02484      4.61102     13.99793        -0.003304     -0.012335     -0.000077
      1.95311     18.24210      0.32366         0.006284      0.012520     -0.006563
      1.95739      4.61278     12.60882        -0.001004     -0.014715      0.007352
     -0.00321      6.58652     15.34284        -0.003235      0.019219      0.010891
     -0.00389     16.26617     13.99952        -0.003459     -0.017438     -0.004206
      1.92892      6.58665      0.33153        -0.000514      0.016530     -0.023599
      1.92794     16.26609     12.60558        -0.000587     -0.008390      0.019689
      0.00000     14.32804     15.35526        -0.006856     -0.026913      0.049319
      0.00000      8.52765     13.98809        -0.005098      0.016502     -0.037123
      1.93346     14.32804      0.31642        -0.002063     -0.022189     -0.053395
      1.93346      8.52765     12.62092        -0.001176      0.014099      0.044750
      3.86693     10.46111      4.41792        -0.001047     -0.002097      0.030152
      3.86693     12.39458      3.05075        -0.000406      0.014273     -0.031130
      5.80039     10.46111      5.78509        -0.000851     -0.012301     -0.036058
      5.80039     12.39458      1.68358        -0.001194      0.015782      0.031517
      3.88911     18.24204      4.40867         0.003852      0.013260     -0.010080
      3.88456      4.61248      3.05722         0.002354     -0.021602      0.010972
      5.82390     18.24308      5.79347        -0.002605      0.021463      0.004625
      5.81880      4.61246      1.67206        -0.005354     -0.022971     -0.005461
      3.85836      6.58853      4.40285         0.004859      0.005745      0.016378
      3.86556     16.26715      3.06364         0.005217     -0.017900     -0.016451
      5.79461      6.58810      5.79387        -0.003315      0.020988     -0.006304
      5.79949     16.26804      1.67046        -0.001285     -0.024382      0.005636
      3.86693     14.32804      4.41792        -0.003690     -0.018894      0.034127
      3.86693      8.52765      3.05075        -0.009882      0.039034     -0.045412
      5.80039     14.32804      5.78509        -0.003529     -0.014567     -0.040828
      5.80039      8.52765      1.68358        -0.003754      0.025113      0.035336
      3.86693     10.46111      9.88659        -0.001562     -0.014598      0.030643
      3.86693     12.39458      8.51942        -0.001367      0.012578     -0.027434
      5.80039     10.46111     11.25376        -0.000780     -0.016507     -0.029289
      5.80039     12.39458      7.15225        -0.000430      0.016609      0.034049
      3.88453     18.23698      9.87611         0.000898      0.020344     -0.007718
      3.89091      4.61041      8.52473         0.002597     -0.011528      0.004159
      5.81797     18.23943     11.26035         0.004245      0.014434      0.001381
      5.82528      4.61396      7.13975        -0.003135     -0.025260     -0.007895
      3.86561      6.58522      9.87071         0.000020      0.021224      0.016153
      3.86290     16.26442      8.53111         0.007704     -0.012288     -0.014718
      5.79851      6.58623     11.26647         0.000250      0.025418     -0.016594
      5.79866     16.26823      7.14041        -0.003237     -0.026124      0.007289
      3.86693     14.32804      9.88659        -0.005531     -0.039475      0.041601
      3.86693      8.52765      8.51942        -0.000829      0.013549     -0.033509
      5.80039     14.32804     11.25376        -0.006697     -0.027843     -0.039283
      5.80039      8.52765      7.15225        -0.005492      0.020877      0.026996
      3.86693     10.46111     15.35526        -0.000212     -0.013706      0.039784
      3.86693     12.39458     13.98809        -0.000476      0.016925     -0.033715
      5.80039     10.46111      0.31642        -0.002661     -0.005546     -0.038633
      5.80039     12.39458     12.62092        -0.001638      0.012913      0.039350
      3.88679     18.24188     15.34444         0.002671      0.013276      0.000837
      3.88948      4.61414     13.99543        -0.000968     -0.016409      0.002818
      5.82233     18.24212      0.32329         0.003967      0.012199     -0.000163
      5.82502      4.61220     12.61189         0.001566     -0.010812     -0.001363
      3.86156      6.58753     15.34274         0.002295      0.019191      0.013773
      3.86138     16.26677     14.00017         0.005052     -0.019741     -0.010238
      5.79617      6.58785      0.32858        -0.002296      0.019155     -0.010170
      5.79579     16.26681     12.60805        -0.004185     -0.017485      0.009626
      3.86693     14.32804     15.35526        -0.008568     -0.027447      0.046402
      3.86693      8.52765     13.98809        -0.008309      0.025451     -0.037179
      5.80039     14.32804      0.31642        -0.002272     -0.013168     -0.048023
      5.80039      8.52765     12.62092        -0.003997      0.009677      0.044210
      7.33020     24.94303      8.62184        -0.008351     -0.000799      0.024287
      0.09787      3.29495      4.12510         0.009786      0.017362      0.013262
      2.03375      3.30409      0.59445         0.011609      0.001736     -0.002045
      0.09693      3.30679      9.60541         0.019202      0.003027      0.003277
      2.03231      3.30986      6.06094         0.013548      0.001385      0.005002
      0.10160      3.30525     15.07389         0.000882      0.006685      0.012980
      2.03503      3.30737     11.53374         0.000198     -0.003608     -0.015616
      3.96337      3.30889      4.13404         0.033028      0.002076      0.005843
      5.89876      3.30784      0.59595         0.006294     -0.012114     -0.019873
      3.96753      3.30732      9.60272         0.010651     -0.001610      0.015886
      5.90749      3.30806      6.06384         0.002142      0.003212     -0.008234
      3.96388      3.30840     15.07034         0.015596     -0.004957      0.011860
      5.90257      3.30847     11.53421        -0.008738      0.001189     -0.015513
      0.10048     19.55076      3.33344         0.002574     -0.004988     -0.019735
      2.03568     19.54705      6.86951         0.002827      0.006152      0.011124
      0.09587     19.55119      8.80029         0.007224     -0.011218     -0.012196
      2.03488     19.54457     12.33595        -0.002935      0.000284      0.021444
      0.09979     19.54574     14.26170         0.001243      0.000914     -0.014445
      2.03323     19.54448      1.40200        -0.003341      0.007151      0.014610
      3.96393     19.54405      3.32958         0.018667     -0.001031     -0.020259
      5.90554     19.55091      6.86786        -0.003443      0.003412      0.013183
      3.96762     19.54090      8.79905         0.018526      0.002435     -0.005569
      5.89773     19.54886     12.33136        -0.002019      0.004075      0.023953
      3.96582     19.54481     14.26702         0.009972      0.008625     -0.024453
      5.90409     19.54525      1.40100        -0.009655      0.006412      0.022537
      7.07691      3.22077      4.77917        -0.000855      0.003437      0.003735
      1.27642      3.22847     -0.05690        -0.008602     -0.003477     -0.009976
      7.07478      3.23523     10.25922        -0.004167      0.000879     -0.000498
      1.27305      3.22869      5.41342        -0.002125      0.001940     -0.010554
      7.07945      3.23073     15.72763        -0.001886      0.005864     -0.015364
      1.27529      3.22954     10.88523         0.010085      0.000667     -0.001231
      3.20787      3.23822      4.78793        -0.013817     -0.011017      0.010461
      5.14211      3.22825     -0.05592        -0.000597      0.010350      0.004101
      3.21035      3.23375     10.25488        -0.000755     -0.003389     -0.005008
      5.14971      3.22737      5.41457        -0.018106      0.010384     -0.002960
      3.20543      3.23318     15.72071         0.007641     -0.000961      0.003273
      5.14417      3.23430     10.88341         0.006232     -0.002798      0.003632
      7.07796     19.62377      2.68029         0.002678     -0.000229      0.002925
      1.27582     19.63003      7.51622         0.007482      0.000829      0.008808
      7.07939     19.61963      8.13925        -0.005773      0.001369      0.013551
      1.27778     19.62008     12.98815         0.003406      0.004480     -0.003068
      7.07751     19.62247     13.60856        -0.000825     -0.006440      0.010486
      1.27469     19.62227      2.05213         0.008905      0.000344      0.000860
      3.20855     19.61272      2.67412         0.000763      0.008587      0.008600
      5.15043     19.62640      7.52205        -0.013282     -0.016034     -0.007700
      3.20998     19.61793      8.14822        -0.003842      0.006201     -0.007197
      5.14188     19.62293     12.98491         0.006924      0.001631     -0.002243
      3.21012     19.61863     13.61307        -0.001296     -0.001720      0.003821
      5.14638     19.61994      2.05240        -0.000196      0.003488     -0.003542
      6.59314     27.03305     10.36746         0.028103     -0.006531      0.020797
      5.49499     26.18848     11.48459        -0.002634     -0.005299     -0.040682
      7.25163     26.20529     11.80334        -0.037853     -0.025748      0.005455
      7.06458     23.47025     11.69940        -0.037958      0.027888      0.005431
      5.32820     23.76793     11.40816        -0.002307      0.002847     -0.043158
      6.28494     22.85362     10.21859         0.030568     -0.001314      0.022026
      6.33549     27.15950      7.20050         0.019144     -0.001473     -0.022452
      6.58588     26.43757      5.58905        -0.044151     -0.030660      0.018714
      4.96664     26.41051      6.34210         0.006549     -0.006339      0.035158
      4.80363     23.94878      6.26392         0.016758      0.000689      0.037102
      6.40825     23.75673      5.50331        -0.039650      0.034688      0.021255
      6.05893     22.97284      7.06563         0.021163     -0.003481     -0.022061
      0.46291     26.15985      8.59329         0.017450      0.005339     -0.003874
      0.30446     23.63247      8.50440         0.014719     -0.016068     -0.004551
      6.62883     24.93288     10.20310         0.004430      0.009200      0.011562
      6.36042     25.05372      7.19697         0.001578      0.008988     -0.038925
      6.48863     26.13909     10.99996         0.013263     -0.001339      0.026478
      6.31626     23.70565     10.91377         0.018421     -0.016210      0.031481
      6.04923     26.31737      6.55351         0.003579      0.016013     -0.047039
      5.88862     23.88564      6.47600        -0.010181     -0.019060     -0.058830
 -----------------------------------------------------------------------------------
    total drift:                               -0.026898      0.163396      0.067501


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6966970963 eV

  energy  without entropy=     -902.7867189839  energy(sigma->0) =     -902.72670439
 
 d Force = 0.2241287E-02[ 0.127E-02, 0.321E-02]  d Energy = 0.2253401E-02-0.121E-04
 d Force =-0.6909598E+01[-0.690E+01,-0.691E+01]  d Ewald  =-0.6909596E+01-0.183E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002253  1 .order   -0.002241   -0.003211   -0.001271
  (g-gl).g = 0.621E-02      g.g   = 0.610E-02  gl.gl    = 0.831E-02
 g(Force)  = 0.610E-02   g(Stress)= 0.000E+00 ortho     =-0.308E-04
 gamma     =   0.74746
 trial     =   0.52864
 opt step  =   0.87507  (harmonic =   0.87507) maximal distance =0.00670459
 next E    =  -902.697102   (d E  =  -0.00266)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.6029768E-04  (-0.1708041E-01)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7230940 magnetization 

  free energy =  -0.902696643827E+03  energy without entropy=  -0.902786734617E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5186639E-03  (-0.5714626E-03)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7227634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8626
  0.8626

  free energy =  -0.902697162491E+03  energy without entropy=  -0.902787250071E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.3143074E-04  (-0.1261572E-04)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7227685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4154
  1.0863  1.7446

  free energy =  -0.902697131060E+03  energy without entropy=  -0.902787256610E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.7379946E-05  (-0.1339629E-04)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7226112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2605
  1.9700  0.9310  0.8804

  free energy =  -0.902697123681E+03  energy without entropy=  -0.902787211729E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1498374E-05  (-0.4066493E-05)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7226112 magnetization 

  free energy =  -0.902697125179E+03  energy without entropy=  -0.902787269141E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6450       2 -87.6444       3 -87.6439       4 -87.6443       5 -88.0206
       6 -88.0204       7 -88.0173       8 -88.0180       9 -87.6306      10 -87.6286
      11 -87.6290      12 -87.6283      13 -87.6533      14 -87.6546      15 -87.6522
      16 -87.6535      17 -87.6446      18 -87.6444      19 -87.6439      20 -87.6442
      21 -88.0148      22 -88.0204      23 -88.0143      24 -88.0221      25 -87.6265
      26 -87.6265      27 -87.6266      28 -87.6263      29 -87.6540      30 -87.6533
      31 -87.6519      32 -87.6540      33 -87.6444      34 -87.6444      35 -87.6442
      36 -87.6439      37 -88.0218      38 -88.0204      39 -88.0197      40 -88.0171
      41 -87.6278      42 -87.6267      43 -87.6278      44 -87.6262      45 -87.6534
      46 -87.6542      47 -87.6527      48 -87.6537      49 -87.6436      50 -87.6436
      51 -87.6434      52 -87.6438      53 -88.0168      54 -88.0146      55 -88.0254
      56 -88.0169      57 -87.6282      58 -87.6285      59 -87.6290      60 -87.6279
      61 -87.6529      62 -87.6523      63 -87.6536      64 -87.6535      65 -87.6445
      66 -87.6433      67 -87.6444      68 -87.6442      69 -88.0101      70 -88.0196
      71 -88.0149      72 -88.0199      73 -87.6282      74 -87.6238      75 -87.6278
      76 -87.6292      77 -87.6522      78 -87.6539      79 -87.6538      80 -87.6542
      81 -87.6432      82 -87.6434      83 -87.6437      84 -87.6445      85 -88.0155
      86 -88.0141      87 -88.0193      88 -88.0183      89 -87.6272      90 -87.6273
      91 -87.6266      92 -87.6270      93 -87.6526      94 -87.6527      95 -87.6529
      96 -87.6544      97 -86.2279      98 -74.8221      99 -74.8236     100 -74.8181
     101 -74.8240     102 -74.8216     103 -74.8239     104 -74.8049     105 -74.8210
     106 -74.8195     107 -74.8266     108 -74.8113     109 -74.8280     110 -74.8236
     111 -74.8185     112 -74.8087     113 -74.8170     114 -74.8262     115 -74.8261
     116 -74.8107     117 -74.8370     118 -74.8094     119 -74.8235     120 -74.8161
     121 -74.8247     122 -38.2254     123 -38.2259     124 -38.2152     125 -38.2301
     126 -38.2063     127 -38.2176     128 -38.2046     129 -38.2193     130 -38.2071
     131 -38.2343     132 -38.2007     133 -38.2191     134 -38.2193     135 -38.2210
     136 -38.2034     137 -38.2129     138 -38.2178     139 -38.2185     140 -38.1983
     141 -38.2303     142 -38.2037     143 -38.2202     144 -38.2053     145 -38.2200
     146 -35.0078     147 -34.7663     148 -34.6632     149 -34.6570     150 -34.7664
     151 -34.9922     152 -34.9949     153 -34.6638     154 -34.7483     155 -34.7402
     156 -34.6564     157 -34.9916     158 -33.4500     159 -33.4478     160 -65.9890
     161 -66.0172     162 -52.1183     163 -52.1150     164 -52.1249     165 -52.1214
 
 
 
 E-fermi :   2.2552     XC(G=0):  -6.8072     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4972      2.00000
      2     -19.4969      2.00000
      3     -19.4683      2.00000
      4     -19.4675      2.00000
      5     -19.4661      2.00000
      6     -19.4654      2.00000
      7     -19.0222      2.00000
      8     -19.0213      2.00000
      9     -19.0208      2.00000
     10     -19.0193      2.00000
     11     -19.0185      2.00000
     12     -19.0150      2.00000
     13     -19.0136      2.00000
     14     -19.0110      2.00000
     15     -19.0103      2.00000
     16     -19.0084      2.00000
     17     -19.0066      2.00000
     18     -19.0008      2.00000
     19     -18.6112      2.00000
     20     -18.6101      2.00000
     21     -18.6087      2.00000
     22     -18.6080      2.00000
     23     -18.5689      2.00000
     24     -18.5680      2.00000
     25     -15.4230      2.00000
     26     -15.1827      2.00000
     27     -10.5428      2.00000
     28     -10.4841      2.00000
     29     -10.2406      2.00000
     30      -9.9095      2.00000
     31      -9.7710      2.00000
     32      -9.7707      2.00000
     33      -9.4599      2.00000
     34      -9.4594      2.00000
     35      -9.4458      2.00000
     36      -9.0414      2.00000
     37      -9.0404      2.00000
     38      -8.9279      2.00000
     39      -8.7502      2.00000
     40      -8.6198      2.00000
     41      -8.6188      2.00000
     42      -8.4005      2.00000
     43      -8.4001      2.00000
     44      -8.3539      2.00000
     45      -8.2875      2.00000
     46      -8.2869      2.00000
     47      -8.2646      2.00000
     48      -8.2637      2.00000
     49      -8.1260      2.00000
     50      -8.1249      2.00000
     51      -8.1245      2.00000
     52      -8.1234      2.00000
     53      -8.1108      2.00000
     54      -8.1105      2.00000
     55      -8.1004      2.00000
     56      -8.0478      2.00000
     57      -8.0447      2.00000
     58      -8.0283      2.00000
     59      -8.0259      2.00000
     60      -8.0254      2.00000
     61      -8.0247      2.00000
     62      -8.0246      2.00000
     63      -8.0229      2.00000
     64      -7.8143      2.00000
     65      -7.8124      2.00000
     66      -7.8122      2.00000
     67      -7.8107      2.00000
     68      -7.7910      2.00000
     69      -7.7872      2.00000
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    266      -0.5073      2.00000
    267      -0.3827      2.00000
    268      -0.3810      2.00000
    269      -0.2580      2.00000
    270      -0.2571      2.00000
    271      -0.2564      2.00000
    272      -0.2559      2.00000
    273      -0.1621      2.00000
    274      -0.1617      2.00000
    275      -0.0962      2.00000
    276      -0.0953      2.00000
    277      -0.0682      2.00000
    278      -0.0678      2.00000
    279       0.0213      2.00000
    280       0.0214      2.00000
    281       0.0232      2.00000
    282       0.0242      2.00000
    283       0.1008      2.00000
    284       0.1013      2.00000
    285       0.1022      2.00000
    286       0.1032      2.00000
    287       0.4275      2.00000
    288       0.4283      2.00000
    289       0.4283      2.00000
    290       0.4295      2.00000
    291       0.5997      2.00000
    292       0.6000      2.00000
    293       0.6007      2.00000
    294       0.6011      2.00000
    295       0.6478      2.00000
    296       0.6493      2.00000
    297       1.7162      2.00093
    298       2.0914      1.98953
    299       2.4980     -0.07088
    300       2.4995     -0.07091
    301       2.7617     -0.00200
    302       2.7634     -0.00193
    303       3.0157     -0.00000
    304       3.0165     -0.00000
    305       3.3119     -0.00000
    306       3.3140     -0.00000
    307       3.3207     -0.00000
    308       3.3216     -0.00000
    309       3.3221     -0.00000
    310       3.3227     -0.00000
    311       3.4219     -0.00000
    312       3.4228     -0.00000
    313       3.4230     -0.00000
    314       3.4237     -0.00000
    315       3.6412     -0.00000
    316       3.6427     -0.00000
    317       3.6640     -0.00000
    318       3.6645     -0.00000
    319       3.6663     -0.00000
    320       3.6670     -0.00000
    321       3.6950     -0.00000
    322       3.6968     -0.00000
    323       3.6993     -0.00000
    324       3.6996     -0.00000
    325       3.7798     -0.00000
    326       3.7820     -0.00000
    327       3.7831     -0.00000
    328       3.7844     -0.00000
    329       4.0696     -0.00000
    330       4.0704     -0.00000
    331       4.0711     -0.00000
    332       4.0722     -0.00000
    333       4.1188     -0.00000
    334       4.1195     -0.00000
    335       4.2098     -0.00000
    336       4.2109     -0.00000
    337       4.2222     -0.00000
    338       4.2231     -0.00000
    339       4.4013     -0.00000
    340       4.4026     -0.00000
    341       4.4029     -0.00000
    342       4.4038     -0.00000
    343       4.4947     -0.00000
    344       4.4956     -0.00000
    345       4.4960     -0.00000
    346       4.4966     -0.00000
    347       4.4976     -0.00000
    348       4.4992     -0.00000
    349       4.5523     -0.00000
    350       4.5527     -0.00000
    351       4.5530     -0.00000
    352       4.5539     -0.00000
    353       4.5977     -0.00000
    354       4.6021     -0.00000
    355       4.8319     -0.00000
    356       4.8328     -0.00000
    357       4.8340     -0.00000
    358       4.8345     -0.00000
    359       4.9563     -0.00000
    360       4.9585     -0.00000
    361       4.9971     -0.00000
    362       4.9976     -0.00000
    363       4.9976     -0.00000
    364       4.9982     -0.00000
    365       5.0007     -0.00000
    366       5.0034     -0.00000
    367       5.1309     -0.00000
    368       5.1327     -0.00000
    369       5.1335     -0.00000
    370       5.1339     -0.00000
    371       5.1490     -0.00000
    372       5.1524     -0.00000
    373       5.3229     -0.00000
    374       5.3272     -0.00000
    375       5.3567     -0.00000
    376       5.3589     -0.00000
    377       5.3593     -0.00000
    378       5.3616     -0.00000
    379       5.4187     -0.00000
    380       5.4190     -0.00000
    381       5.4204     -0.00000
    382       5.4212     -0.00000
    383       5.6517     -0.00000
    384       5.6808     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000   0.000  -0.000   0.000   0.000
 26.415  36.863  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
 -0.000  -0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.002   0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.001   0.002   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892   0.000   0.000  -0.648  -0.000
  0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23575.58784-33668.12703 24036.16031    57.98477   -47.73756   101.29053
  Hartree 30456.49217-24518.10178 29796.08334    36.16843   -45.07948    71.10835
  E(xc)   -2173.96358 -2177.15794 -2170.88129     0.07767     0.01925     0.07778
  Local  -61458.48392 50680.43207-61169.87330   -91.34586    93.80904  -169.90787
  n-local  2964.63038  2972.41399  2982.58479     0.73349     0.03955     0.82468
  augment  -398.10964  -385.47370  -397.64441    -0.11935    -0.03854    -0.09703
  Kinetic  6765.55368  6813.19194  6611.23293    -3.45122    -0.92381    -3.12255
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.9420667    -20.4714463    -49.9866304      0.0479267      0.0884558      0.1738761
  in kB       -2.6357010     -9.0804453    -22.1723886      0.0212587      0.0392360      0.0771256
  external PRESSURE =     -11.2961783 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.115E-03 0.274E+02 0.167E+01   -.632E-03 -.274E+02 -.170E+01   -.150E-02 -.520E-01 0.612E-01   -.823E-05 -.661E-04 -.370E-04
   0.896E-03 -.163E+02 0.171E+01   0.837E-03 0.162E+02 -.168E+01   -.254E-02 0.552E-01 -.655E-01   -.215E-05 -.372E-04 0.936E-04
   0.983E-02 0.273E+02 0.157E+01   -.752E-02 -.273E+02 -.153E+01   -.285E-02 -.536E-01 -.715E-01   -.794E-04 0.565E-04 -.230E-04
   0.193E-02 -.166E+02 0.831E+00   -.139E-02 0.166E+02 -.863E+00   -.197E-02 0.590E-01 0.649E-01   -.609E-04 -.102E-03 0.841E-04
   0.141E+01 -.148E+03 -.360E+02   -.141E+01 0.147E+03 0.374E+02   -.112E-01 0.140E+01 -.130E+01   -.268E-03 -.247E-02 0.613E-03
   0.229E+01 0.163E+03 0.585E+02   -.230E+01 -.162E+03 -.598E+02   0.528E-02 -.136E+01 0.132E+01   -.275E-03 0.267E-02 -.148E-02
   0.200E+01 -.143E+03 0.647E+02   -.200E+01 0.141E+03 -.660E+02   -.427E-02 0.140E+01 0.130E+01   0.358E-03 -.172E-02 -.506E-03
   0.257E+01 0.167E+03 -.474E+02   -.255E+01 -.166E+03 0.488E+02   -.206E-01 -.141E+01 -.132E+01   0.155E-03 0.850E-03 -.240E-03
   0.228E+00 0.109E+03 0.640E+01   -.209E+00 -.109E+03 -.692E+01   -.248E-01 0.343E+00 0.528E+00   -.360E-04 0.346E-03 -.298E-03
   0.155E+00 -.100E+03 0.390E+01   -.131E+00 0.101E+03 -.336E+01   -.280E-01 -.357E+00 -.549E+00   -.236E-04 -.581E-03 -.959E-05
   0.354E+00 0.106E+03 0.186E+01   -.320E+00 -.107E+03 -.132E+01   -.357E-01 0.361E+00 -.552E+00   -.344E-04 0.347E-03 -.215E-03
   0.202E+00 -.103E+03 0.483E+01   -.192E+00 0.103E+03 -.538E+01   -.188E-01 -.342E+00 0.572E+00   0.960E-04 -.198E-03 -.226E-04
   -.170E-01 -.589E+02 0.350E+01   0.134E-01 0.588E+02 -.345E+01   0.986E-03 0.856E-01 -.151E-01   -.181E-04 -.210E-03 -.138E-03
   -.378E-01 0.713E+02 0.194E+01   0.272E-01 -.712E+02 -.200E+01   0.498E-02 -.807E-01 0.223E-01   0.298E-04 -.109E-03 0.205E-03
   -.380E-01 -.572E+02 0.342E+01   0.244E-01 0.572E+02 -.346E+01   0.656E-02 0.489E-01 -.137E-01   -.820E-04 -.255E-03 -.117E-03
   -.614E-02 0.717E+02 0.964E+00   -.175E-02 -.717E+02 -.912E+00   0.277E-02 -.634E-01 -.104E-01   -.134E-03 -.735E-04 0.504E-04
   0.334E-03 0.273E+02 -.773E+00   0.101E-02 -.273E+02 0.740E+00   -.332E-02 -.586E-01 0.647E-01   0.159E-04 0.100E-03 -.266E-04
   -.790E-02 -.144E+02 0.230E+00   0.809E-02 0.143E+02 -.196E+00   -.199E-02 0.589E-01 -.632E-01   -.163E-04 -.133E-03 -.134E-04
   -.384E-02 0.274E+02 -.137E+01   0.505E-02 -.273E+02 0.141E+01   -.241E-02 -.581E-01 -.663E-01   -.791E-05 0.676E-04 -.838E-04
   0.342E-02 -.146E+02 0.117E+01   -.502E-03 0.146E+02 -.120E+01   -.304E-02 0.621E-01 0.692E-01   -.621E-04 -.189E-03 0.106E-04
   0.335E+00 -.132E+03 -.574E+02   -.332E+00 0.131E+03 0.587E+02   -.841E-02 0.140E+01 -.128E+01   -.200E-03 -.296E-02 0.149E-02
   0.147E+01 0.150E+03 0.518E+02   -.148E+01 -.148E+03 -.531E+02   0.199E-02 -.143E+01 0.129E+01   -.238E-04 0.215E-02 -.783E-03
   0.185E+01 -.140E+03 0.392E+02   -.185E+01 0.139E+03 -.405E+02   -.150E-02 0.138E+01 0.128E+01   -.612E-04 -.132E-02 0.357E-03
   0.202E+01 0.152E+03 -.466E+02   -.203E+01 -.151E+03 0.479E+02   0.994E-02 -.144E+01 -.131E+01   0.521E-04 0.115E-02 -.678E-03
   0.167E+00 0.105E+03 -.111E-01   -.135E+00 -.105E+03 -.529E+00   -.339E-01 0.361E+00 0.551E+00   0.883E-04 0.682E-03 -.120E-03
   -.173E+00 -.893E+02 -.118E+01   0.190E+00 0.897E+02 0.173E+01   -.234E-01 -.361E+00 -.558E+00   -.963E-05 -.700E-03 0.901E-04
   0.157E+00 0.106E+03 -.553E+01   -.144E+00 -.106E+03 0.608E+01   -.170E-01 0.377E+00 -.561E+00   0.114E-03 0.530E-03 0.328E-04
   0.179E+00 -.913E+02 0.617E+01   -.149E+00 0.917E+02 -.672E+01   -.301E-01 -.345E+00 0.572E+00   0.379E-04 -.526E-03 -.142E-03
   -.552E-01 -.556E+02 -.158E+01   0.530E-01 0.555E+02 0.162E+01   -.942E-03 0.672E-01 0.702E-03   0.157E-04 -.273E-03 -.141E-03
   -.248E-02 0.687E+02 0.234E+00   0.283E-02 -.687E+02 -.276E+00   -.326E-02 -.731E-01 0.114E-01   0.322E-04 0.295E-03 -.400E-04
   -.758E-01 -.566E+02 -.276E+01   0.608E-01 0.565E+02 0.273E+01   0.787E-02 0.308E-01 -.201E-01   -.913E-04 -.338E-03 0.956E-05
   -.668E-01 0.690E+02 0.119E+01   0.458E-01 -.689E+02 -.115E+01   0.100E-01 -.681E-01 -.539E-02   0.810E-05 0.185E-03 0.122E-05
   0.756E-03 0.276E+02 -.988E+00   0.195E-02 -.275E+02 0.956E+00   -.319E-02 -.587E-01 0.742E-01   0.116E-04 0.196E-04 0.192E-04
   -.198E-03 -.160E+02 -.185E+01   0.254E-02 0.160E+02 0.189E+01   -.288E-02 0.618E-01 -.705E-01   0.314E-04 -.177E-03 -.236E-04
   0.392E-02 0.276E+02 -.912E-01   -.266E-02 -.275E+02 0.124E+00   -.270E-02 -.500E-01 -.734E-01   -.517E-04 0.259E-04 0.404E-04
   -.647E-02 -.154E+02 -.209E+01   0.809E-02 0.154E+02 0.206E+01   -.243E-02 0.562E-01 0.745E-01   -.195E-04 -.175E-03 -.315E-04
   0.209E+01 -.160E+03 -.602E+02   -.211E+01 0.158E+03 0.615E+02   0.215E-01 0.143E+01 -.128E+01   -.230E-04 -.567E-03 0.106E-03
   0.218E+01 0.163E+03 0.433E+02   -.219E+01 -.161E+03 -.446E+02   0.105E-01 -.141E+01 0.128E+01   -.175E-03 0.305E-02 -.572E-03
   0.258E+01 -.162E+03 0.504E+02   -.255E+01 0.161E+03 -.517E+02   -.273E-01 0.139E+01 0.127E+01   0.272E-04 0.213E-03 0.617E-03
   0.231E+01 0.159E+03 -.601E+02   -.228E+01 -.157E+03 0.614E+02   -.327E-01 -.141E+01 -.128E+01   0.128E-03 0.126E-02 0.981E-04
   0.297E+00 0.112E+03 -.383E+00   -.265E+00 -.112E+03 -.153E+00   -.341E-01 0.359E+00 0.547E+00   0.109E-04 0.168E-03 0.114E-03
   0.173E+00 -.994E+02 -.856E+01   -.144E+00 0.997E+02 0.910E+01   -.313E-01 -.359E+00 -.554E+00   0.120E-03 -.850E-04 0.145E-03
   0.268E+00 0.112E+03 -.220E+01   -.252E+00 -.113E+03 0.274E+01   -.178E-01 0.366E+00 -.564E+00   0.346E-04 -.622E-04 0.204E-03
   0.895E-01 -.961E+02 -.532E+01   -.774E-01 0.964E+02 0.476E+01   -.143E-01 -.329E+00 0.584E+00   0.674E-06 -.166E-03 0.162E-03
   -.468E-01 -.611E+02 -.225E+01   0.311E-01 0.610E+02 0.228E+01   0.843E-02 0.628E-01 0.132E-01   0.611E-04 -.162E-03 0.470E-04
   -.359E-01 0.711E+02 -.200E+01   0.233E-01 -.711E+02 0.196E+01   0.730E-02 -.779E-01 0.657E-02   0.207E-04 0.909E-04 0.870E-04
   0.995E-03 -.616E+02 -.214E+00   -.535E-03 0.616E+02 0.179E+00   -.210E-02 0.586E-01 -.188E-01   0.331E-05 -.133E-03 0.581E-04
   -.656E-02 0.703E+02 -.240E+01   0.520E-02 -.702E+02 0.245E+01   0.168E-03 -.863E-01 -.500E-03   -.170E-04 0.232E-03 -.241E-04
   -.232E-02 0.274E+02 0.166E+01   0.342E-02 -.273E+02 -.169E+01   -.235E-02 -.462E-01 0.657E-01   0.808E-05 0.112E-03 0.594E-04
   0.270E-02 -.163E+02 0.171E+01   -.598E-03 0.162E+02 -.168E+01   -.259E-02 0.576E-01 -.680E-01   -.133E-05 -.105E-03 0.220E-04
   -.871E-02 0.273E+02 0.157E+01   0.964E-02 -.273E+02 -.154E+01   -.196E-02 -.509E-01 -.733E-01   0.797E-04 0.750E-04 -.357E-05
   -.513E-03 -.166E+02 0.829E+00   0.129E-02 0.166E+02 -.864E+00   -.217E-02 0.613E-01 0.667E-01   0.634E-04 -.113E-03 0.838E-04
   0.332E+01 -.149E+03 -.367E+02   -.334E+01 0.148E+03 0.380E+02   0.263E-01 0.138E+01 -.126E+01   0.229E-03 -.196E-04 -.103E-02
   0.263E+01 0.164E+03 0.587E+02   -.264E+01 -.162E+03 -.600E+02   0.166E-01 -.136E+01 0.129E+01   0.169E-03 -.142E-03 0.399E-03
   0.324E+01 -.139E+03 0.654E+02   -.323E+01 0.138E+03 -.667E+02   -.622E-02 0.144E+01 0.134E+01   -.531E-03 -.159E-02 -.531E-03
   0.270E+01 0.166E+03 -.473E+02   -.269E+01 -.165E+03 0.486E+02   -.122E-01 -.140E+01 -.130E+01   -.162E-03 -.381E-03 -.899E-03
   0.310E+00 0.109E+03 0.614E+01   -.287E+00 -.109E+03 -.670E+01   -.172E-01 0.325E+00 0.571E+00   0.375E-04 0.282E-04 -.834E-05
   0.344E+00 -.101E+03 0.392E+01   -.316E+00 0.101E+03 -.336E+01   -.206E-01 -.359E+00 -.576E+00   0.309E-04 -.907E-04 -.129E-03
   0.399E+00 0.106E+03 0.201E+01   -.358E+00 -.107E+03 -.146E+01   -.406E-01 0.381E+00 -.549E+00   0.385E-04 0.258E-03 -.247E-03
   0.282E+00 -.103E+03 0.486E+01   -.256E+00 0.103E+03 -.542E+01   -.257E-01 -.349E+00 0.560E+00   -.641E-04 -.106E-03 0.734E-04
   0.801E-02 -.589E+02 0.346E+01   -.148E-01 0.588E+02 -.342E+01   0.264E-02 0.733E-01 -.308E-02   0.818E-05 -.243E-03 0.123E-04
   -.814E-01 0.711E+02 0.207E+01   0.620E-01 -.711E+02 -.210E+01   0.938E-02 -.388E-01 -.118E-01   -.306E-04 0.711E-04 -.498E-04
   -.746E-02 -.572E+02 0.341E+01   -.120E-02 0.571E+02 -.345E+01   0.458E-02 0.769E-01 0.286E-03   0.948E-04 -.251E-03 -.494E-04
   -.437E-01 0.718E+02 0.937E+00   0.410E-01 -.717E+02 -.896E+00   -.167E-02 -.677E-01 -.435E-02   0.137E-03 0.342E-04 0.626E-04
   0.113E-02 0.273E+02 -.777E+00   -.979E-03 -.273E+02 0.743E+00   -.185E-02 -.644E-01 0.650E-01   -.183E-04 0.383E-04 -.207E-04
   0.740E-02 -.144E+02 0.232E+00   -.715E-02 0.143E+02 -.193E+00   -.181E-02 0.528E-01 -.660E-01   0.152E-04 -.279E-03 -.509E-04
   0.720E-02 0.274E+02 -.138E+01   -.468E-02 -.273E+02 0.141E+01   -.346E-02 -.595E-01 -.645E-01   0.107E-04 0.768E-04 -.866E-04
   0.564E-03 -.146E+02 0.117E+01   0.108E-02 0.146E+02 -.121E+01   -.231E-02 0.647E-01 0.690E-01   0.638E-04 -.158E-03 -.196E-04
   0.488E+01 -.134E+03 -.574E+02   -.487E+01 0.133E+03 0.587E+02   -.859E-02 0.141E+01 -.128E+01   0.216E-03 0.309E-03 -.994E-03
   0.320E+01 0.150E+03 0.519E+02   -.319E+01 -.149E+03 -.532E+02   -.477E-02 -.140E+01 0.128E+01   -.713E-04 0.194E-02 -.461E-03
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 -----------------------------------------------------------------------------------------------
   0.455E+03 0.432E+00 -.811E+00   0.924E-13 0.139E-11 -.426E-13   -.455E+03 -.281E+00 0.874E+00   -.257E-04 0.104E-01 -.329E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001911     -0.004435      0.034540
      0.00000     12.39458      3.05075        -0.000701      0.014788     -0.034421
      1.93346     10.46111      5.78509        -0.000515     -0.012575     -0.036799
      1.93346     12.39458      1.68358        -0.001388      0.015917      0.033410
      0.02421     18.24358      4.40678        -0.004451      0.009249      0.008968
      0.01948      4.60617      3.05632        -0.003107     -0.005212     -0.010579
      1.95611     18.24283      5.79430         0.001833      0.018271     -0.005756
      1.95324      4.60853      1.67047        -0.005426     -0.010535      0.010468
     -0.00561      6.58290      4.40137        -0.005649      0.032547      0.009100
     -0.00032     16.26804      3.06267        -0.003475     -0.026074     -0.010687
      1.92612      6.58806      5.79683        -0.001349      0.016334     -0.012589
      1.93274     16.26761      1.66909        -0.008168     -0.021329      0.017798
      0.00000     14.32804      4.41792        -0.002506     -0.010418      0.032248
      0.00000      8.52765      3.05075        -0.005493      0.010961     -0.037803
      1.93346     14.32804      5.78509        -0.006969     -0.028634     -0.048881
      1.93346      8.52765      1.68358        -0.005143      0.028518      0.041572
      0.00000     10.46111      9.88659        -0.001850     -0.014658      0.031954
      0.00000     12.39458      8.51942        -0.001699      0.014419     -0.030241
      1.93346     10.46111     11.25376        -0.001109     -0.016728     -0.029141
      1.93346     12.39458      7.15225        -0.000069      0.016589      0.034485
      0.01827     18.24378      9.87406        -0.005051      0.004162      0.009656
      0.02424      4.61157      8.52853        -0.002897     -0.013939     -0.002375
      1.95083     18.23997     11.26074         0.006561      0.009687     -0.012625
      1.95572      4.61261      7.13997         0.002488     -0.022337      0.003204
     -0.00135      6.58603      9.87271        -0.002582      0.027371      0.009634
     -0.00138     16.26740      8.53239        -0.006152     -0.018386     -0.010977
      1.93228      6.58737     11.26552        -0.003106      0.020728     -0.017891
      1.93038     16.26774      7.13754        -0.000288     -0.026485      0.021940
      0.00000     14.32804      9.88659        -0.002965     -0.024849      0.040259
      0.00000      8.52765      8.51942        -0.002777      0.012574     -0.031089
      1.93346     14.32804     11.25376        -0.007034     -0.040818     -0.044945
      1.93346      8.52765      7.15225        -0.010854      0.029952      0.036045
      0.00000     10.46111     15.35526        -0.000362     -0.014268      0.041341
      0.00000     12.39458     13.98809        -0.000388      0.017253     -0.035084
      1.93346     10.46111      0.31642        -0.001380     -0.007007     -0.041416
      1.93346     12.39458     12.62092        -0.000717      0.012896      0.039156
      0.02087     18.24288     15.34047        -0.000939      0.005977      0.023068
      0.02520      4.61198     13.99824        -0.003721     -0.009738     -0.019708
      1.95367     18.24229      0.32426         0.007228      0.004107     -0.023325
      1.95792      4.61279     12.60845        -0.004625     -0.005819      0.021592
     -0.00334      6.58655     15.34326        -0.002034      0.023941      0.011658
     -0.00411     16.26647     13.99985        -0.002119     -0.022693     -0.008981
      1.92901      6.58640      0.33165        -0.001397      0.023723     -0.025747
      1.92799     16.26610     12.60598        -0.002032     -0.012034      0.019590
      0.00000     14.32804     15.35526        -0.007123     -0.026060      0.049423
      0.00000      8.52765     13.98809        -0.005081      0.015694     -0.035569
      1.93346     14.32804      0.31642        -0.001524     -0.021635     -0.053710
      1.93346      8.52765     12.62092        -0.001098      0.013649      0.045299
      3.86693     10.46111      4.41792        -0.001129     -0.002198      0.030681
      3.86693     12.39458      3.05075        -0.000381      0.014304     -0.031451
      5.80039     10.46111      5.78509        -0.000834     -0.012382     -0.036198
      5.80039     12.39458      1.68358        -0.001214      0.015870      0.031801
      3.88951     18.24174      4.40831         0.004421      0.011466      0.001471
      3.88468      4.61257      3.05735         0.004566     -0.024547      0.005543
      5.82391     18.24308      5.79371         0.002565      0.017865     -0.007394
      5.81879      4.61205      1.67187        -0.001037     -0.014074      0.005926
      3.85826      6.58793      4.40273         0.005720      0.012410      0.014608
      3.86526     16.26750      3.06349         0.007143     -0.025427     -0.015563
      5.79422      6.58787      5.79365         0.000783      0.023952     -0.005152
      5.79928     16.26812      1.67058         0.000264     -0.025419      0.005573
      3.86693     14.32804      4.41792        -0.004068     -0.016676      0.032975
      3.86693      8.52765      3.05075        -0.009964      0.036539     -0.044228
      5.80039     14.32804      5.78509        -0.003867     -0.014188     -0.041295
      5.80039      8.52765      1.68358        -0.004097      0.024293      0.035798
      3.86693     10.46111      9.88659        -0.001599     -0.014817      0.030789
      3.86693     12.39458      8.51942        -0.001437      0.012652     -0.027432
      5.80039     10.46111     11.25376        -0.000817     -0.016476     -0.029263
      5.80039     12.39458      7.15225        -0.000494      0.016672      0.034274
      3.88490     18.23700      9.87588         0.000597      0.018356      0.001866
      3.89103      4.61094      8.52495         0.006071     -0.010352     -0.009019
      5.81835     18.23956     11.26065         0.005100      0.008609     -0.010694
      5.82564      4.61428      7.13958        -0.005759     -0.019266      0.004935
      3.86533      6.58496      9.87059         0.001858      0.028656      0.019804
      3.86274     16.26480      8.53088         0.008771     -0.017899     -0.012543
      5.79842      6.58613     11.26636         0.000622      0.027129     -0.019462
      5.79847     16.26836      7.14024        -0.001666     -0.028137      0.009731
      3.86693     14.32804      9.88659        -0.005823     -0.036603      0.039862
      3.86693      8.52765      8.51942        -0.001134      0.012528     -0.033001
      5.80039     14.32804     11.25376        -0.006759     -0.026024     -0.038880
      5.80039      8.52765      7.15225        -0.006450      0.019135      0.026045
      3.86693     10.46111     15.35526        -0.000195     -0.013845      0.039876
      3.86693     12.39458     13.98809        -0.000512      0.017236     -0.033827
      5.80039     10.46111      0.31642        -0.002659     -0.005534     -0.038752
      5.80039     12.39458     12.62092        -0.001632      0.012957      0.039474
      3.88719     18.24180     15.34406         0.002822      0.006437      0.019634
      3.88987      4.61446     13.99599        -0.001159     -0.011781     -0.016469
      5.82282     18.24225      0.32374         0.002285     -0.000054     -0.020254
      5.82525      4.61245     12.61160         0.001896     -0.008012      0.008109
      3.86159      6.58713     15.34304         0.001483      0.027762      0.011763
      3.86134     16.26709     14.00044         0.006570     -0.025394     -0.013956
      5.79599      6.58762      0.32881        -0.000800      0.020556     -0.009924
      5.79568     16.26718     12.60785        -0.004095     -0.021753      0.014210
      3.86693     14.32804     15.35526        -0.008370     -0.026622      0.046341
      3.86693      8.52765     13.98809        -0.008379      0.022478     -0.035083
      5.80039     14.32804      0.31642        -0.002758     -0.012451     -0.047576
      5.80039      8.52765     12.62092        -0.004066      0.008500      0.043731
      7.32935     24.94290      8.62086         0.020366     -0.000365      0.068523
      0.09842      3.29726      4.12635         0.009313      0.004771      0.015434
      2.03370      3.30449      0.59425         0.034819      0.001990      0.012197
      0.09718      3.30727      9.60545         0.028343      0.006115     -0.005583
      2.03225      3.30954      6.06088         0.020082      0.005050      0.010989
      0.10182      3.30616     15.07312        -0.021313     -0.005519      0.041078
      2.03514      3.30738     11.53398        -0.001484     -0.009792     -0.026742
      3.96347      3.30852      4.13350         0.039796      0.004444      0.004372
      5.89847      3.30766      0.59602         0.021332     -0.014415     -0.015348
      3.96805      3.30759      9.60196        -0.009647     -0.009398      0.040982
      5.90678      3.30782      6.06496         0.007362      0.000135     -0.016697
      3.96473      3.30862     15.06984        -0.010626     -0.015795      0.041649
      5.90234      3.30820     11.53485        -0.015055      0.000715     -0.025681
      0.10104     19.54953      3.33251        -0.000543     -0.001121     -0.019388
      2.03573     19.54738      6.86974         0.005661      0.001147      0.007226
      0.09619     19.55017      8.80043         0.000992     -0.007225     -0.019553
      2.03466     19.54440     12.33589         0.006070      0.003711      0.022120
      0.09972     19.54534     14.26232        -0.003115      0.009724     -0.028095
      2.03330     19.54441      1.40207        -0.000060      0.014482      0.020161
      3.96443     19.54413      3.33028         0.011535      0.004490     -0.035384
      5.90470     19.55116      6.86736         0.001916      0.004116      0.016062
      3.96795     19.54113      8.79941         0.018552      0.004080     -0.009082
      5.89765     19.54902     12.33115         0.001229      0.007038      0.028879
      3.96610     19.54470     14.26761        -0.005957      0.019238     -0.049309
      5.90375     19.54553      1.40010        -0.012397      0.016264      0.040111
      7.07678      3.22205      4.77929        -0.002050      0.002641      0.007121
      1.27698      3.22917     -0.05664        -0.029267     -0.006550     -0.026710
      7.07506      3.23610     10.25875        -0.012904     -0.001931      0.007359
      1.27273      3.22915      5.41377        -0.004370      0.000807     -0.015601
      7.07891      3.23180     15.72702         0.019117      0.004931     -0.029629
      1.27541      3.22985     10.88519         0.013112      0.000238      0.001382
      3.20861      3.23823      4.78782        -0.021421     -0.013607      0.015019
      5.14248      3.22902     -0.05606        -0.013659      0.006119     -0.006766
      3.21056      3.23380     10.25470         0.016509     -0.002394     -0.019594
      5.15011      3.22899      5.41435        -0.023211      0.005269     -0.004381
      3.20565      3.23329     15.72068         0.029642     -0.000008     -0.014304
      5.14409      3.23484     10.88345         0.013423     -0.004087      0.008795
      7.07769     19.62286      2.68045         0.004762      0.001080      0.002136
      1.27572     19.62958      7.51633         0.006854      0.001733      0.010545
      7.07897     19.61877      8.14009        -0.000074      0.002691      0.016292
      1.27782     19.61979     12.98798        -0.003303      0.006116      0.002432
      7.07725     19.62135     13.60913         0.004280     -0.003551      0.012809
      1.27435     19.62182      2.05175         0.008715      0.001744      0.004469
      3.20899     19.61288      2.67458         0.006631      0.009290      0.014084
      5.14983     19.62529      7.52178        -0.015906     -0.011452     -0.002926
      3.21060     19.61816      8.14830        -0.006941      0.007319     -0.007371
      5.14202     19.62248     12.98487         0.004784      0.004102     -0.000176
      3.21010     19.61834     13.61318         0.012862     -0.001487      0.015363
      5.14651     19.61906      2.05235         0.002226      0.006897     -0.005818
      6.59558     27.03282     10.36759         0.029354      0.003117      0.018650
      5.49397     26.18936     11.48268         0.001575     -0.000853     -0.039581
      7.25058     26.20340     11.80488        -0.041992     -0.020228      0.002746
      7.06380     23.47192     11.70103        -0.041210      0.023978      0.004650
      5.32714     23.76696     11.40602        -0.002986     -0.000784     -0.039981
      6.28760     22.85316     10.21856         0.030503     -0.002771      0.025396
      6.33778     27.16017      7.20027         0.005911     -0.038027     -0.049747
      6.58467     26.43620      5.58734        -0.063424     -0.033915      0.049196
      4.96601     26.41167      6.34396         0.005202     -0.010795      0.036529
      4.80285     23.94745      6.26562         0.018690      0.004905      0.039442
      6.40729     23.75835      5.50168        -0.057761      0.038294      0.051177
      6.06121     22.97180      7.06524         0.013183      0.034747     -0.045657
      0.46292     26.16016      8.59333         0.008978     -0.005184     -0.006214
      0.30401     23.63177      8.50450         0.009317     -0.007786     -0.006687
      6.62886     24.93279     10.20310         0.006757      0.011197      0.005332
      6.36067     25.05368      7.19678        -0.016616      0.009223     -0.050439
      6.48871     26.13960     11.00012         0.012084     -0.035621      0.026856
      6.31630     23.70510     10.91394         0.023307      0.005547      0.022887
      6.04869     26.31662      6.55373         0.039022      0.076663     -0.056826
      5.88828     23.88633      6.47626         0.013852     -0.080567     -0.074651
 -----------------------------------------------------------------------------------
    total drift:                               -0.018356      0.161609      0.058838


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6971251789 eV

  energy  without entropy=     -902.7872691415  energy(sigma->0) =     -902.72717317
 
 d Force = 0.4061757E-03[-0.208E-04, 0.833E-03]  d Energy = 0.4280826E-03-0.219E-04
 d Force =-0.4522995E+01[-0.452E+01,-0.452E+01]  d Ewald  =-0.4522995E+01-0.588E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1507870E-02  (-0.3301618E-01)
 number of electron     595.9999831 magnetization 
 augmentation part       -4.7221402 magnetization 

  free energy =  -0.902698631551E+03  energy without entropy=  -0.902788509164E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8569390E-03  (-0.9457069E-03)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7213871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8915
  0.8915

  free energy =  -0.902699488490E+03  energy without entropy=  -0.902789294205E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.3225622E-04  (-0.2123328E-04)
 number of electron     595.9999831 magnetization 
 augmentation part       -4.7212839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3270
  1.1030  1.5511

  free energy =  -0.902699456233E+03  energy without entropy=  -0.902789884385E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1890898E-04  (-0.1491257E-04)
 number of electron     595.9999832 magnetization 
 augmentation part       -4.7227524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1860
  2.1111  1.0359  0.4110

  free energy =  -0.902699475142E+03  energy without entropy=  -0.902787514208E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.2749918E-04  (-0.1388215E-04)
 number of electron     595.9999831 magnetization 
 augmentation part       -4.7220053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0538
  2.3022  0.9136  0.6782  0.3213

  free energy =  -0.902699447643E+03  energy without entropy=  -0.902789947054E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.2339213E-05  (-0.2071923E-05)
 number of electron     595.9999831 magnetization 
 augmentation part       -4.7220053 magnetization 

  free energy =  -0.902699445304E+03  energy without entropy=  -0.902789483661E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6445       2 -87.6439       3 -87.6439       4 -87.6443       5 -88.0214
       6 -88.0208       7 -88.0182       8 -88.0176       9 -87.6297      10 -87.6285
      11 -87.6291      12 -87.6285      13 -87.6527      14 -87.6536      15 -87.6525
      16 -87.6536      17 -87.6445      18 -87.6443      19 -87.6440      20 -87.6444
      21 -88.0151      22 -88.0196      23 -88.0148      24 -88.0214      25 -87.6263
      26 -87.6267      27 -87.6266      28 -87.6269      29 -87.6538      30 -87.6531
      31 -87.6521      32 -87.6540      33 -87.6442      34 -87.6443      35 -87.6442
      36 -87.6438      37 -88.0217      38 -88.0204      39 -88.0201      40 -88.0178
      41 -87.6283      42 -87.6270      43 -87.6280      44 -87.6264      45 -87.6533
      46 -87.6542      47 -87.6526      48 -87.6538      49 -87.6437      50 -87.6436
      51 -87.6434      52 -87.6438      53 -88.0171      54 -88.0145      55 -88.0251
      56 -88.0172      57 -87.6284      58 -87.6289      59 -87.6290      60 -87.6284
      61 -87.6532      62 -87.6527      63 -87.6538      64 -87.6537      65 -87.6444
      66 -87.6435      67 -87.6444      68 -87.6443      69 -88.0110      70 -88.0189
      71 -88.0153      72 -88.0190      73 -87.6278      74 -87.6243      75 -87.6279
      76 -87.6295      77 -87.6526      78 -87.6534      79 -87.6542      80 -87.6544
      81 -87.6433      82 -87.6435      83 -87.6438      84 -87.6445      85 -88.0161
      86 -88.0150      87 -88.0195      88 -88.0185      89 -87.6277      90 -87.6273
      91 -87.6272      92 -87.6275      93 -87.6524      94 -87.6531      95 -87.6528
      96 -87.6546      97 -86.2276      98 -74.8273      99 -74.8244     100 -74.8185
     101 -74.8250     102 -74.8232     103 -74.8231     104 -74.8081     105 -74.8207
     106 -74.8186     107 -74.8282     108 -74.8129     109 -74.8280     110 -74.8243
     111 -74.8188     112 -74.8105     113 -74.8169     114 -74.8262     115 -74.8246
     116 -74.8114     117 -74.8370     118 -74.8115     119 -74.8231     120 -74.8157
     121 -74.8244     122 -38.2320     123 -38.2209     124 -38.2130     125 -38.2238
     126 -38.2159     127 -38.2210     128 -38.1988     129 -38.2210     130 -38.2116
     131 -38.2347     132 -38.2066     133 -38.2256     134 -38.2249     135 -38.2204
     136 -38.2093     137 -38.2179     138 -38.2237     139 -38.2196     140 -38.2026
     141 -38.2321     142 -38.2022     143 -38.2258     144 -38.2108     145 -38.2276
     146 -35.0049     147 -34.7671     148 -34.6740     149 -34.6710     150 -34.7672
     151 -34.9921     152 -34.9946     153 -34.6779     154 -34.7456     155 -34.7428
     156 -34.6725     157 -34.9902     158 -33.4433     159 -33.4422     160 -65.9888
     161 -66.0146     162 -52.1175     163 -52.1142     164 -52.1212     165 -52.1176
 
 
 
 E-fermi :   2.2548     XC(G=0):  -6.8081     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4995      2.00000
      2     -19.4990      2.00000
      3     -19.4708      2.00000
      4     -19.4691      2.00000
      5     -19.4688      2.00000
      6     -19.4673      2.00000
      7     -19.0235      2.00000
      8     -19.0225      2.00000
      9     -19.0221      2.00000
     10     -19.0205      2.00000
     11     -19.0191      2.00000
     12     -19.0172      2.00000
     13     -19.0160      2.00000
     14     -19.0132      2.00000
     15     -19.0132      2.00000
     16     -19.0115      2.00000
     17     -19.0109      2.00000
     18     -19.0036      2.00000
     19     -18.6135      2.00000
     20     -18.6121      2.00000
     21     -18.6107      2.00000
     22     -18.6099      2.00000
     23     -18.5710      2.00000
     24     -18.5700      2.00000
     25     -15.4172      2.00000
     26     -15.1781      2.00000
     27     -10.5434      2.00000
     28     -10.4849      2.00000
     29     -10.2408      2.00000
     30      -9.9098      2.00000
     31      -9.7712      2.00000
     32      -9.7709      2.00000
     33      -9.4603      2.00000
     34      -9.4597      2.00000
     35      -9.4456      2.00000
     36      -9.0413      2.00000
     37      -9.0403      2.00000
     38      -8.9275      2.00000
     39      -8.7495      2.00000
     40      -8.6195      2.00000
     41      -8.6187      2.00000
     42      -8.4009      2.00000
     43      -8.4004      2.00000
     44      -8.3541      2.00000
     45      -8.2883      2.00000
     46      -8.2876      2.00000
     47      -8.2647      2.00000
     48      -8.2640      2.00000
     49      -8.1258      2.00000
     50      -8.1249      2.00000
     51      -8.1247      2.00000
     52      -8.1238      2.00000
     53      -8.1109      2.00000
     54      -8.1107      2.00000
     55      -8.1004      2.00000
     56      -8.0476      2.00000
     57      -8.0453      2.00000
     58      -8.0278      2.00000
     59      -8.0261      2.00000
     60      -8.0258      2.00000
     61      -8.0252      2.00000
     62      -8.0248      2.00000
     63      -8.0237      2.00000
     64      -7.8142      2.00000
     65      -7.8125      2.00000
     66      -7.8124      2.00000
     67      -7.8113      2.00000
     68      -7.7907      2.00000
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    265      -0.5082      2.00000
    266      -0.5077      2.00000
    267      -0.3828      2.00000
    268      -0.3815      2.00000
    269      -0.2580      2.00000
    270      -0.2570      2.00000
    271      -0.2564      2.00000
    272      -0.2558      2.00000
    273      -0.1622      2.00000
    274      -0.1616      2.00000
    275      -0.0962      2.00000
    276      -0.0951      2.00000
    277      -0.0682      2.00000
    278      -0.0680      2.00000
    279       0.0216      2.00000
    280       0.0222      2.00000
    281       0.0230      2.00000
    282       0.0240      2.00000
    283       0.1007      2.00000
    284       0.1018      2.00000
    285       0.1021      2.00000
    286       0.1030      2.00000
    287       0.4277      2.00000
    288       0.4284      2.00000
    289       0.4287      2.00000
    290       0.4295      2.00000
    291       0.5996      2.00000
    292       0.6000      2.00000
    293       0.6005      2.00000
    294       0.6009      2.00000
    295       0.6481      2.00000
    296       0.6493      2.00000
    297       1.7168      2.00095
    298       2.0912      1.98906
    299       2.4985     -0.07090
    300       2.4993     -0.07091
    301       2.7619     -0.00197
    302       2.7635     -0.00191
    303       3.0160     -0.00000
    304       3.0161     -0.00000
    305       3.3124     -0.00000
    306       3.3139     -0.00000
    307       3.3210     -0.00000
    308       3.3215     -0.00000
    309       3.3223     -0.00000
    310       3.3227     -0.00000
    311       3.4217     -0.00000
    312       3.4223     -0.00000
    313       3.4228     -0.00000
    314       3.4233     -0.00000
    315       3.6415     -0.00000
    316       3.6426     -0.00000
    317       3.6644     -0.00000
    318       3.6650     -0.00000
    319       3.6664     -0.00000
    320       3.6670     -0.00000
    321       3.6962     -0.00000
    322       3.6971     -0.00000
    323       3.6989     -0.00000
    324       3.6991     -0.00000
    325       3.7802     -0.00000
    326       3.7819     -0.00000
    327       3.7834     -0.00000
    328       3.7840     -0.00000
    329       4.0694     -0.00000
    330       4.0699     -0.00000
    331       4.0706     -0.00000
    332       4.0714     -0.00000
    333       4.1187     -0.00000
    334       4.1196     -0.00000
    335       4.2092     -0.00000
    336       4.2103     -0.00000
    337       4.2224     -0.00000
    338       4.2232     -0.00000
    339       4.4013     -0.00000
    340       4.4021     -0.00000
    341       4.4027     -0.00000
    342       4.4035     -0.00000
    343       4.4947     -0.00000
    344       4.4956     -0.00000
    345       4.4961     -0.00000
    346       4.4967     -0.00000
    347       4.4975     -0.00000
    348       4.4993     -0.00000
    349       4.5525     -0.00000
    350       4.5528     -0.00000
    351       4.5529     -0.00000
    352       4.5539     -0.00000
    353       4.5978     -0.00000
    354       4.6013     -0.00000
    355       4.8318     -0.00000
    356       4.8324     -0.00000
    357       4.8337     -0.00000
    358       4.8340     -0.00000
    359       4.9570     -0.00000
    360       4.9588     -0.00000
    361       4.9969     -0.00000
    362       4.9975     -0.00000
    363       4.9977     -0.00000
    364       4.9981     -0.00000
    365       5.0004     -0.00000
    366       5.0028     -0.00000
    367       5.1312     -0.00000
    368       5.1326     -0.00000
    369       5.1331     -0.00000
    370       5.1337     -0.00000
    371       5.1493     -0.00000
    372       5.1516     -0.00000
    373       5.3232     -0.00000
    374       5.3265     -0.00000
    375       5.3572     -0.00000
    376       5.3589     -0.00000
    377       5.3595     -0.00000
    378       5.3616     -0.00000
    379       5.4193     -0.00000
    380       5.4195     -0.00000
    381       5.4207     -0.00000
    382       5.4213     -0.00000
    383       5.6515     -0.00000
    384       5.6762     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.415  36.862  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.002   0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.001   0.002   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892   0.000   0.000  -0.648  -0.000
  0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23581.91888-33674.50501 24041.44758    57.62119   -48.83978   101.09301
  Hartree 30461.72368-24523.29970 29801.04575    36.18866   -45.64843    71.11369
  E(xc)   -2173.99037 -2177.18772 -2170.91526     0.07671     0.01358     0.07845
  Local  -61469.70211 50691.75988-61180.13586   -91.06858    95.26105  -169.76404
  n-local  2964.59677  2972.33296  2982.58017     0.72762     0.07166     0.81649
  augment  -398.12293  -385.46558  -397.64117    -0.11639    -0.02903    -0.09666
  Kinetic  6765.43223  6813.48960  6611.49611    -3.39695    -0.77492    -3.12895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7928388    -20.5245482    -49.7716597      0.0322635      0.0541324      0.1119867
  in kB       -2.5695085     -9.1039995    -22.0770348      0.0143110      0.0240113      0.0496735
  external PRESSURE =     -11.2501809 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.309E-03 0.274E+02 0.167E+01   -.809E-05 -.274E+02 -.169E+01   -.161E-02 -.511E-01 0.627E-01   -.434E-04 -.139E-03 -.215E-03
   -.902E-04 -.163E+02 0.171E+01   0.162E-02 0.162E+02 -.167E+01   -.241E-02 0.551E-01 -.668E-01   -.285E-04 0.269E-04 0.410E-04
   0.579E-02 0.273E+02 0.156E+01   -.364E-02 -.273E+02 -.153E+01   -.270E-02 -.528E-01 -.714E-01   -.178E-03 0.930E-04 -.369E-04
   -.747E-03 -.166E+02 0.835E+00   0.119E-02 0.166E+02 -.866E+00   -.187E-02 0.592E-01 0.648E-01   -.132E-03 -.102E-03 -.606E-04
   0.141E+01 -.149E+03 -.362E+02   -.140E+01 0.147E+03 0.375E+02   -.132E-01 0.140E+01 -.130E+01   -.282E-03 -.263E-02 0.731E-03
   0.233E+01 0.164E+03 0.587E+02   -.234E+01 -.162E+03 -.600E+02   -.731E-03 -.134E+01 0.131E+01   -.230E-03 0.338E-02 -.113E-02
   0.199E+01 -.143E+03 0.647E+02   -.199E+01 0.141E+03 -.660E+02   -.102E-01 0.140E+01 0.130E+01   0.589E-03 -.130E-02 -.133E-07
   0.262E+01 0.167E+03 -.475E+02   -.260E+01 -.166E+03 0.488E+02   -.278E-01 -.141E+01 -.131E+01   0.238E-03 0.255E-02 0.112E-02
   0.239E+00 0.109E+03 0.638E+01   -.220E+00 -.109E+03 -.690E+01   -.241E-01 0.326E+00 0.532E+00   -.646E-04 0.159E-02 -.352E-03
   0.162E+00 -.101E+03 0.388E+01   -.138E+00 0.101E+03 -.333E+01   -.262E-01 -.332E+00 -.547E+00   -.100E-03 -.216E-02 -.634E-04
   0.360E+00 0.106E+03 0.184E+01   -.324E+00 -.107E+03 -.130E+01   -.408E-01 0.362E+00 -.546E+00   0.107E-03 0.904E-03 -.393E-03
   0.218E+00 -.103E+03 0.485E+01   -.205E+00 0.103E+03 -.540E+01   -.224E-01 -.335E+00 0.567E+00   0.155E-03 -.156E-02 0.823E-04
   -.203E-01 -.589E+02 0.345E+01   0.170E-01 0.588E+02 -.341E+01   0.104E-02 0.741E-01 -.436E-02   -.102E-03 -.575E-03 -.510E-03
   -.389E-01 0.712E+02 0.199E+01   0.282E-01 -.711E+02 -.204E+01   0.521E-02 -.662E-01 0.968E-02   0.109E-04 0.109E-03 0.595E-03
   -.394E-01 -.573E+02 0.341E+01   0.266E-01 0.572E+02 -.345E+01   0.653E-02 0.499E-01 -.133E-01   -.167E-03 -.696E-03 -.117E-03
   -.988E-02 0.718E+02 0.965E+00   0.291E-02 -.717E+02 -.913E+00   0.250E-02 -.640E-01 -.101E-01   -.342E-03 0.419E-03 -.150E-03
   0.187E-03 0.273E+02 -.778E+00   0.105E-02 -.273E+02 0.745E+00   -.325E-02 -.589E-01 0.651E-01   -.295E-05 0.145E-03 0.124E-03
   -.919E-02 -.144E+02 0.224E+00   0.949E-02 0.143E+02 -.189E+00   -.202E-02 0.582E-01 -.640E-01   -.596E-04 -.126E-03 0.171E-03
   -.341E-02 0.274E+02 -.138E+01   0.496E-02 -.273E+02 0.141E+01   -.276E-02 -.587E-01 -.662E-01   -.757E-05 0.154E-03 0.506E-04
   0.120E-02 -.146E+02 0.116E+01   0.166E-02 0.146E+02 -.120E+01   -.300E-02 0.628E-01 0.690E-01   -.112E-03 -.243E-03 0.103E-03
   0.312E+00 -.132E+03 -.574E+02   -.309E+00 0.131E+03 0.587E+02   -.111E-01 0.140E+01 -.128E+01   -.251E-03 -.295E-02 0.131E-02
   0.149E+01 0.150E+03 0.518E+02   -.149E+01 -.148E+03 -.531E+02   0.281E-03 -.142E+01 0.129E+01   0.152E-03 0.243E-02 -.137E-02
   0.179E+01 -.140E+03 0.393E+02   -.179E+01 0.139E+03 -.405E+02   0.580E-03 0.138E+01 0.128E+01   -.203E-03 -.156E-02 0.369E-04
   0.200E+01 0.152E+03 -.466E+02   -.201E+01 -.151E+03 0.479E+02   0.945E-02 -.142E+01 -.130E+01   0.372E-03 0.442E-03 -.115E-02
   0.176E+00 0.105E+03 -.327E-01   -.145E+00 -.105E+03 -.512E+00   -.338E-01 0.356E+00 0.552E+00   0.515E-04 0.185E-02 -.122E-03
   -.167E+00 -.894E+02 -.116E+01   0.184E+00 0.897E+02 0.171E+01   -.222E-01 -.355E+00 -.560E+00   -.112E-03 -.173E-02 0.124E-03
   0.178E+00 0.106E+03 -.557E+01   -.161E+00 -.106E+03 0.611E+01   -.210E-01 0.370E+00 -.557E+00   0.209E-03 0.177E-02 -.203E-03
   0.201E+00 -.914E+02 0.618E+01   -.168E+00 0.917E+02 -.673E+01   -.339E-01 -.344E+00 0.568E+00   0.103E-03 -.133E-02 0.739E-04
   -.593E-01 -.556E+02 -.161E+01   0.573E-01 0.555E+02 0.165E+01   -.645E-03 0.625E-01 0.577E-02   -.513E-04 -.712E-03 -.338E-03
   -.638E-04 0.687E+02 0.238E+00   0.111E-02 -.687E+02 -.277E+00   -.344E-02 -.692E-01 0.701E-02   -.473E-07 0.623E-03 0.261E-03
   -.779E-01 -.566E+02 -.275E+01   0.635E-01 0.566E+02 0.272E+01   0.761E-02 0.353E-01 -.187E-01   -.168E-03 -.109E-02 0.153E-03
   -.659E-01 0.691E+02 0.118E+01   0.462E-01 -.690E+02 -.114E+01   0.997E-02 -.704E-01 -.715E-02   0.204E-04 0.541E-03 0.462E-04
   0.800E-03 0.276E+02 -.980E+00   0.183E-02 -.275E+02 0.947E+00   -.319E-02 -.578E-01 0.745E-01   0.215E-04 0.134E-03 -.126E-03
   0.217E-03 -.160E+02 -.184E+01   0.219E-02 0.160E+02 0.188E+01   -.298E-02 0.626E-01 -.706E-01   0.217E-04 -.306E-03 0.647E-05
   0.238E-02 0.276E+02 -.850E-01   -.125E-02 -.275E+02 0.118E+00   -.262E-02 -.498E-01 -.735E-01   -.101E-03 0.162E-03 -.110E-03
   -.650E-02 -.154E+02 -.209E+01   0.810E-02 0.154E+02 0.205E+01   -.248E-02 0.558E-01 0.748E-01   -.305E-04 -.354E-03 0.448E-04
   0.202E+01 -.160E+03 -.602E+02   -.204E+01 0.158E+03 0.615E+02   0.189E-01 0.143E+01 -.128E+01   -.861E-04 -.102E-02 -.973E-05
   0.213E+01 0.163E+03 0.434E+02   -.214E+01 -.161E+03 -.447E+02   0.960E-02 -.140E+01 0.127E+01   -.369E-03 0.251E-02 0.249E-04
   0.252E+01 -.162E+03 0.504E+02   -.249E+01 0.161E+03 -.517E+02   -.253E-01 0.139E+01 0.128E+01   -.315E-04 -.742E-03 0.264E-03
   0.228E+01 0.159E+03 -.601E+02   -.225E+01 -.157E+03 0.614E+02   -.308E-01 -.142E+01 -.129E+01   0.713E-04 0.185E-02 0.293E-03
   0.305E+00 0.112E+03 -.380E+00   -.273E+00 -.112E+03 -.159E+00   -.345E-01 0.359E+00 0.542E+00   0.690E-04 0.139E-02 0.140E-03
   0.194E+00 -.994E+02 -.853E+01   -.163E+00 0.997E+02 0.908E+01   -.323E-01 -.356E+00 -.557E+00   0.121E-03 -.132E-02 0.222E-03
   0.283E+00 0.112E+03 -.219E+01   -.265E+00 -.113E+03 0.274E+01   -.197E-01 0.367E+00 -.560E+00   -.565E-05 0.116E-02 0.260E-04
   0.106E+00 -.961E+02 -.529E+01   -.903E-01 0.965E+02 0.473E+01   -.184E-01 -.330E+00 0.575E+00   0.571E-04 -.119E-02 0.422E-03
   -.480E-01 -.611E+02 -.224E+01   0.322E-01 0.610E+02 0.227E+01   0.842E-02 0.601E-01 0.155E-01   0.270E-04 -.714E-03 -.227E-04
   -.365E-01 0.712E+02 -.198E+01   0.240E-01 -.711E+02 0.194E+01   0.731E-02 -.780E-01 0.529E-02   0.296E-04 0.673E-03 0.217E-03
   -.153E-02 -.616E+02 -.198E+00   0.225E-02 0.616E+02 0.164E+00   -.175E-02 0.570E-01 -.206E-01   -.222E-04 -.689E-03 0.705E-04
   -.579E-02 0.704E+02 -.241E+01   0.471E-02 -.703E+02 0.246E+01   0.248E-04 -.844E-01 0.206E-02   -.270E-04 0.807E-03 -.137E-03
   -.195E-02 0.274E+02 0.166E+01   0.281E-02 -.273E+02 -.169E+01   -.222E-02 -.468E-01 0.653E-01   0.417E-04 0.279E-03 0.379E-04
   0.350E-02 -.163E+02 0.171E+01   -.127E-02 0.162E+02 -.167E+01   -.269E-02 0.573E-01 -.677E-01   0.214E-04 -.934E-04 -.138E-03
   -.474E-02 0.273E+02 0.157E+01   0.582E-02 -.273E+02 -.153E+01   -.212E-02 -.505E-01 -.730E-01   0.178E-03 0.103E-03 -.618E-05
   0.213E-02 -.166E+02 0.834E+00   -.125E-02 0.166E+02 -.868E+00   -.228E-02 0.608E-01 0.666E-01   0.133E-03 -.629E-04 -.393E-04
   0.335E+01 -.149E+03 -.367E+02   -.337E+01 0.148E+03 0.380E+02   0.185E-01 0.138E+01 -.126E+01   0.611E-03 0.917E-03 -.141E-02
   0.267E+01 0.164E+03 0.588E+02   -.268E+01 -.162E+03 -.600E+02   0.146E-01 -.135E+01 0.128E+01   0.488E-03 -.974E-03 0.132E-02
   0.310E+01 -.139E+03 0.654E+02   -.310E+01 0.138E+03 -.667E+02   0.452E-02 0.142E+01 0.133E+01   -.943E-03 -.158E-02 -.535E-03
   0.264E+01 0.167E+03 -.473E+02   -.263E+01 -.165E+03 0.487E+02   -.177E-02 -.139E+01 -.130E+01   -.246E-03 -.305E-03 -.502E-03
   0.315E+00 0.109E+03 0.619E+01   -.292E+00 -.109E+03 -.674E+01   -.196E-01 0.332E+00 0.558E+00   0.106E-03 0.425E-03 0.573E-03
   0.354E+00 -.101E+03 0.389E+01   -.326E+00 0.101E+03 -.333E+01   -.206E-01 -.359E+00 -.565E+00   0.131E-03 -.106E-02 -.386E-03
   0.398E+00 0.106E+03 0.198E+01   -.357E+00 -.107E+03 -.144E+01   -.361E-01 0.379E+00 -.541E+00   -.910E-04 0.102E-02 -.429E-03
   0.282E+00 -.103E+03 0.488E+01   -.256E+00 0.103E+03 -.543E+01   -.233E-01 -.338E+00 0.552E+00   -.117E-03 -.150E-02 0.223E-03
   0.818E-02 -.589E+02 0.345E+01   -.157E-01 0.588E+02 -.341E+01   0.307E-02 0.762E-01 -.473E-02   0.839E-04 -.717E-03 -.104E-03
   -.810E-01 0.711E+02 0.206E+01   0.617E-01 -.711E+02 -.209E+01   0.932E-02 -.448E-01 -.721E-02   -.734E-05 0.612E-03 -.745E-04
   -.729E-02 -.572E+02 0.341E+01   -.211E-02 0.572E+02 -.345E+01   0.478E-02 0.738E-01 -.276E-02   0.182E-03 -.572E-03 0.587E-04
   -.416E-01 0.718E+02 0.937E+00   0.375E-01 -.717E+02 -.896E+00   -.981E-03 -.667E-01 -.335E-02   0.339E-03 0.552E-03 -.228E-04
   0.113E-02 0.273E+02 -.781E+00   -.950E-03 -.273E+02 0.747E+00   -.188E-02 -.632E-01 0.657E-01   -.150E-05 0.400E-04 0.142E-03
   0.870E-02 -.144E+02 0.225E+00   -.854E-02 0.143E+02 -.186E+00   -.180E-02 0.530E-01 -.661E-01   0.588E-04 -.405E-03 0.924E-04
   0.682E-02 0.274E+02 -.138E+01   -.462E-02 -.273E+02 0.142E+01   -.314E-02 -.592E-01 -.644E-01   0.101E-04 0.137E-03 0.424E-04
   0.266E-02 -.146E+02 0.117E+01   -.103E-02 0.146E+02 -.120E+01   -.235E-02 0.652E-01 0.689E-01   0.112E-03 -.148E-03 0.432E-04
   0.491E+01 -.134E+03 -.575E+02   -.489E+01 0.133E+03 0.587E+02   -.117E-01 0.140E+01 -.128E+01   0.577E-03 0.133E-02 -.167E-02
   0.320E+01 0.150E+03 0.519E+02   -.319E+01 -.149E+03 -.532E+02   -.703E-02 -.140E+01 0.128E+01   0.492E-04 0.116E-02 -.326E-03
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 -----------------------------------------------------------------------------------------------
   0.455E+03 0.294E+00 -.795E+00   0.000E+00 -.599E-11 -.114E-12   -.455E+03 -.157E+00 0.846E+00   0.255E-01 0.213E-01 0.409E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001812     -0.003631      0.033170
      0.00000     12.39458      3.05075        -0.000747      0.014225     -0.033140
      1.93346     10.46111      5.78509        -0.000573     -0.012718     -0.037036
      1.93346     12.39458      1.68358        -0.001395      0.015953      0.033471
      0.02506     18.24325      4.40710        -0.006660      0.003969      0.006378
      0.02003      4.60727      3.05647        -0.008202      0.010497     -0.017955
      1.95728     18.24316      5.79467        -0.005729      0.018407     -0.008968
      1.95389      4.60902      1.67025        -0.009416     -0.010138      0.016416
     -0.00578      6.58462      4.40181        -0.005257      0.019125      0.003851
     -0.00054     16.26667      3.06239        -0.001443     -0.009326     -0.004285
      1.92641      6.58812      5.79645        -0.004826      0.016796     -0.007239
      1.93265     16.26740      1.66920        -0.009367     -0.018882      0.013307
      0.00000     14.32804      4.41792        -0.002193     -0.016890      0.034658
      0.00000      8.52765      3.05075        -0.005341      0.018910     -0.040694
      1.93346     14.32804      5.78509        -0.006320     -0.028024     -0.049435
      1.93346      8.52765      1.68358        -0.004654      0.028387      0.041471
      0.00000     10.46111      9.88659        -0.001846     -0.014516      0.031307
      0.00000     12.39458      8.51942        -0.001610      0.014035     -0.029378
      1.93346     10.46111     11.25376        -0.001050     -0.016591     -0.028948
      1.93346     12.39458      7.15225        -0.000087      0.016699      0.034731
      0.01910     18.24254      9.87437        -0.007754      0.006599      0.008925
      0.02511      4.61193      8.52806        -0.002531     -0.010138     -0.004439
      1.95166     18.23958     11.26123         0.005291      0.011028     -0.011649
      1.95654      4.61232      7.13925         0.001096     -0.015808      0.013097
     -0.00123      6.58636      9.87272        -0.002498      0.024105      0.006764
     -0.00154     16.26653      8.53180        -0.005248     -0.014028     -0.007031
      1.93231      6.58762     11.26548        -0.004091      0.017132     -0.014487
      1.93044     16.26782      7.13753        -0.000911     -0.027042      0.019023
      0.00000     14.32804      9.88659        -0.002531     -0.027851      0.040790
      0.00000      8.52765      8.51942        -0.002233      0.013770     -0.032113
      1.93346     14.32804     11.25376        -0.006761     -0.038950     -0.043039
      1.93346      8.52765      7.15225        -0.009514      0.029233      0.035763
      0.00000     10.46111     15.35526        -0.000377     -0.013876      0.040849
      0.00000     12.39458     13.98809        -0.000391      0.017311     -0.034761
      1.93346     10.46111      0.31642        -0.001437     -0.006891     -0.041256
      1.93346     12.39458     12.62092        -0.000753      0.012758      0.038862
      0.02175     18.24269     15.34090        -0.004069      0.006430      0.023962
      0.02560      4.61306     13.99823        -0.004256     -0.007862     -0.025188
      1.95458     18.24262      0.32455         0.006247      0.002513     -0.021034
      1.95854      4.61268     12.60843        -0.005744     -0.009888      0.019494
     -0.00355      6.58710     15.34406        -0.001996      0.024080      0.002450
     -0.00445     16.26638     14.00011        -0.000689     -0.021589     -0.008843
      1.92910      6.58658      0.33127        -0.001004      0.024453     -0.019593
      1.92800     16.26586     12.60694        -0.002643     -0.012266      0.010986
      0.00000     14.32804     15.35526        -0.007209     -0.027174      0.050517
      0.00000      8.52765     13.98809        -0.005028      0.016551     -0.034722
      1.93346     14.32804      0.31642        -0.000898     -0.022084     -0.054548
      1.93346      8.52765     12.62092        -0.000920      0.014295      0.046422
      3.86693     10.46111      4.41792        -0.001157     -0.002351      0.031041
      3.86693     12.39458      3.05075        -0.000279      0.014219     -0.031659
      5.80039     10.46111      5.78509        -0.000693     -0.012364     -0.036211
      5.80039     12.39458      1.68358        -0.001102      0.015864      0.032014
      3.89014     18.24159      4.40786         0.004071      0.010412      0.007331
      3.88493      4.61217      3.05765         0.007582     -0.015290     -0.007725
      5.82397     18.24346      5.79388         0.008595      0.008534     -0.015409
      5.81875      4.61121      1.67175         0.004254     -0.005655      0.011091
      3.85825      6.58739      4.40288         0.003916      0.018338      0.006352
      3.86502     16.26740      3.06295         0.007627     -0.026958     -0.007952
      5.79371      6.58809      5.79324         0.005046      0.022974      0.001259
      5.79900     16.26768      1.67085         0.002900     -0.019219      0.000148
      3.86693     14.32804      4.41792        -0.004254     -0.015623      0.032178
      3.86693      8.52765      3.05075        -0.009821      0.033181     -0.042830
      5.80039     14.32804      5.78509        -0.004277     -0.016180     -0.043251
      5.80039      8.52765      1.68358        -0.004548      0.025243      0.037162
      3.86693     10.46111      9.88659        -0.001543     -0.014971      0.030767
      3.86693     12.39458      8.51942        -0.001424      0.012776     -0.027267
      5.80039     10.46111     11.25376        -0.000768     -0.016188     -0.029121
      5.80039     12.39458      7.15225        -0.000445      0.016582      0.034323
      3.88539     18.23742      9.87561         0.003098      0.011304      0.008402
      3.89133      4.61143      8.52506         0.007801     -0.012812     -0.010612
      5.81896     18.23991     11.26083         0.003804      0.007262     -0.011515
      5.82599      4.61429      7.13945        -0.006136     -0.007169      0.017100
      3.86500      6.58523      9.87086         0.004033      0.028477      0.015383
      3.86271     16.26493      8.53031         0.008139     -0.019101     -0.002471
      5.79830      6.58659     11.26580         0.001694      0.021652     -0.013996
      5.79818     16.26794      7.14021         0.001436     -0.020766      0.005789
      3.86693     14.32804      9.88659        -0.005916     -0.033744      0.038341
      3.86693      8.52765      8.51942        -0.001477      0.013535     -0.033070
      5.80039     14.32804     11.25376        -0.006789     -0.025565     -0.038982
      5.80039      8.52765      7.15225        -0.007627      0.018741      0.026234
      3.86693     10.46111     15.35526        -0.000065     -0.013805      0.039924
      3.86693     12.39458     13.98809        -0.000462      0.017420     -0.033971
      5.80039     10.46111      0.31642        -0.002499     -0.005515     -0.038884
      5.80039     12.39458     12.62092        -0.001483      0.012939      0.039493
      3.88777     18.24182     15.34397         0.004942      0.009731      0.018917
      3.89038      4.61463     13.99639        -0.000039     -0.011009     -0.021552
      5.82352     18.24243      0.32390         0.003095     -0.003795     -0.020471
      5.82559      4.61262     12.61138         0.001052     -0.003013      0.009623
      3.86166      6.58720     15.34369         0.000162      0.029442      0.005135
      3.86143     16.26696     14.00051         0.006493     -0.024023     -0.011146
      5.79573      6.58775      0.32891         0.001641      0.014880     -0.003477
      5.79543     16.26719     12.60789        -0.001615     -0.020074      0.012591
      3.86693     14.32804     15.35526        -0.007884     -0.027563      0.047298
      3.86693      8.52765     13.98809        -0.008214      0.020820     -0.033840
      5.80039     14.32804      0.31642        -0.003229     -0.014151     -0.048602
      5.80039      8.52765     12.62092        -0.003950      0.008855      0.043949
      7.32867     24.94271      8.62102         0.026760      0.000584      0.042624
      0.09937      3.30046      4.12835         0.008104     -0.009110      0.019055
      2.03437      3.30506      0.59426         0.014761     -0.001878     -0.005167
      0.09812      3.30805      9.60537         0.012291      0.004517      0.005163
      2.03260      3.30921      6.06105         0.008827     -0.003309     -0.008919
      0.10165      3.30726     15.07297        -0.000158     -0.005324      0.026572
      2.03525      3.30718     11.53373         0.011450     -0.002820     -0.009514
      3.96446      3.30811      4.13287         0.013920     -0.005141      0.035253
      5.89854      3.30710      0.59579         0.024897     -0.010342     -0.008766
      3.96852      3.30773      9.60181         0.000793     -0.005382      0.028176
      5.90599      3.30750      6.06608         0.004046     -0.004715     -0.031571
      3.96563      3.30859     15.07006        -0.001512     -0.012738      0.030867
      5.90172      3.30786     11.53514         0.007230      0.005899     -0.010542
      0.10177     19.54787      3.33087         0.007117     -0.003680     -0.003237
      2.03592     19.54785      6.87019         0.010505     -0.002287      0.003893
      0.09665     19.54865      8.80019         0.005482     -0.008017     -0.012509
      2.03451     19.54426     12.33629         0.018608     -0.000643      0.007278
      0.09957     19.54500     14.26254         0.010235      0.005918     -0.013860
      2.03338     19.54463      1.40259         0.013747      0.008967      0.003638
      3.96534     19.54434      3.33047         0.017227      0.003536     -0.027669
      5.90363     19.55159      6.86703         0.006194      0.002333      0.014174
      3.96880     19.54152      8.79968         0.007260      0.009470     -0.021289
      5.89757     19.54938     12.33149         0.019398      0.000287      0.010098
      3.96634     19.54497     14.26733         0.007573      0.010341     -0.029599
      5.90302     19.54625      1.39975         0.010228      0.008586      0.019843
      7.07657      3.22382      4.77960        -0.001743      0.002170      0.010023
      1.27710      3.22996     -0.05688        -0.013315     -0.005626     -0.013395
      7.07516      3.23723     10.25828        -0.000701     -0.003763     -0.000667
      1.27221      3.22978      5.41391         0.011083      0.001577     -0.006861
      7.07860      3.23333     15.72558         0.001737     -0.001276     -0.009967
      1.27585      3.23028     10.88517         0.001237     -0.001671     -0.008911
      3.20913      3.23795      4.78800         0.000042     -0.013946     -0.003121
      5.14269      3.23017     -0.05638        -0.019535      0.000270     -0.013415
      3.21120      3.23383     10.25406         0.005370     -0.004614     -0.009833
      5.15015      3.23125      5.41396        -0.020530     -0.001202     -0.001439
      3.20657      3.23345     15.72033         0.019365     -0.002877     -0.004412
      5.14427      3.23548     10.88369        -0.004674     -0.007890     -0.006019
      7.07742     19.62168      2.68071        -0.003873      0.003721     -0.008770
      1.27574     19.62902      7.51670         0.004914      0.002633      0.012658
      7.07842     19.61768      8.14157        -0.004217      0.005463      0.008610
      1.27781     19.61953     12.98781        -0.015317      0.007899      0.012695
      7.07699     19.61978     13.61016        -0.008247      0.002457     -0.001020
      1.27408     19.62127      2.05134        -0.002002      0.003833      0.016754
      3.20971     19.61328      2.67549        -0.001632      0.012007      0.005826
      5.14870     19.62356      7.52137        -0.018560     -0.004278      0.004920
      3.21128     19.61862      8.14826        -0.000759      0.007925     -0.000253
      5.14231     19.62197     12.98482        -0.012419      0.008463      0.014265
      3.21035     19.61792     13.61366        -0.001079      0.002548      0.002091
      5.14675     19.61803      2.05214        -0.018914      0.013095      0.011440
      6.59947     27.03259     10.36818         0.029897     -0.002560      0.029256
      5.49265     26.19050     11.47928        -0.002335      0.003549     -0.030428
      7.24828     26.20045     11.80699        -0.025376     -0.015130      0.022961
      7.06188     23.47467     11.70330        -0.020708      0.014641      0.027835
      5.32566     23.76563     11.40230        -0.005352     -0.005111     -0.031892
      6.29179     22.85249     10.21906         0.032440     -0.002340      0.030732
      6.34096     27.16025      7.19890         0.006540     -0.039254     -0.055706
      6.58170     26.43365      5.58612        -0.045731     -0.019657      0.011858
      4.96528     26.41297      6.34722         0.007900     -0.004326      0.030932
      4.80222     23.94577      6.26874         0.007206     -0.000048      0.030787
      6.40477     23.76133      5.50061        -0.041522      0.024289      0.010117
      6.06455     22.97115      7.06373         0.012380      0.040747     -0.054322
      0.46312     26.16048      8.59325        -0.000218     -0.016510     -0.006256
      0.30361     23.63067      8.50448         0.000886      0.005288     -0.005737
      6.62905     24.93291     10.20322         0.009506     -0.006653      0.018976
      6.36064     25.05382      7.19545         0.000336     -0.005461     -0.024216
      6.48906     26.13952     11.00091        -0.005595     -0.036908     -0.014162
      6.31686     23.70450     10.91466        -0.000293      0.033587     -0.021928
      6.04881     26.31725      6.55281         0.012937      0.051788     -0.014277
      5.88812     23.88552      6.47501         0.009587     -0.049271     -0.014435
 -----------------------------------------------------------------------------------
    total drift:                               -0.026715      0.158183      0.054180


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.6994453039 eV

  energy  without entropy=     -902.7894836613  energy(sigma->0) =     -902.72945809
 
 d Force = 0.2303788E-02[ 0.179E-02, 0.281E-02]  d Energy = 0.2320125E-02-0.163E-04
 d Force =-0.5240328E+01[-0.523E+01,-0.525E+01]  d Ewald  =-0.5240332E+01 0.386E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002320  1 .order   -0.002304   -0.002813   -0.001795
  (g-gl).g = 0.634E-02      g.g   = 0.639E-02  gl.gl    = 0.610E-02
 g(Force)  = 0.639E-02   g(Stress)= 0.000E+00 ortho     =-0.600E-04
 gamma     =   1.04055
 trial     =   0.44432
 opt step  =   1.22731  (harmonic =   1.22731) maximal distance =0.01159068
 next E    =  -902.701010   (d E  =  -0.00389)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.9589212E-03  (-0.1025977E+00)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7212865 magnetization 

  free energy =  -0.902698488722E+03  energy without entropy=  -0.902788220282E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2685256E-02  (-0.2954965E-02)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7199516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8847
  0.8847

  free energy =  -0.902701173978E+03  energy without entropy=  -0.902790285258E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.9655966E-04  (-0.6648316E-04)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7194738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1637
  1.1637  1.1637

  free energy =  -0.902701077418E+03  energy without entropy=  -0.902792171193E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1055517E-03  (-0.4616384E-04)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7228027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1658
  2.1096  1.0332  0.3547

  free energy =  -0.902701182970E+03  energy without entropy=  -0.902786685017E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1585698E-03  (-0.4694648E-04)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7212268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0615
  2.3039  0.9067  0.7189  0.3165

  free energy =  -0.902701024400E+03  energy without entropy=  -0.902791505526E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.6254209E-05  (-0.1023159E-04)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7203470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0511
  2.3692  0.8932  0.8345  0.8345  0.3241

  free energy =  -0.902701030654E+03  energy without entropy=  -0.902790962615E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1384
 total energy-change (2. order) : 0.5039998E-05  (-0.5654563E-05)
 number of electron     595.9999834 magnetization 
 augmentation part       -4.7203470 magnetization 

  free energy =  -0.902701025614E+03  energy without entropy=  -0.902790814700E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6435       2 -87.6429       3 -87.6437       4 -87.6441       5 -88.0225
       6 -88.0213       7 -88.0195       8 -88.0166       9 -87.6282      10 -87.6280
      11 -87.6290      12 -87.6287      13 -87.6515      14 -87.6520      15 -87.6529
      16 -87.6536      17 -87.6443      18 -87.6440      19 -87.6440      20 -87.6446
      21 -88.0153      22 -88.0180      23 -88.0153      24 -88.0199      25 -87.6258
      26 -87.6271      27 -87.6264      28 -87.6278      29 -87.6534      30 -87.6527
      31 -87.6524      32 -87.6538      33 -87.6439      34 -87.6441      35 -87.6441
      36 -87.6436      37 -88.0210      38 -88.0201      39 -88.0204      40 -88.0186
      41 -87.6290      42 -87.6274      43 -87.6283      44 -87.6265      45 -87.6531
      46 -87.6542      47 -87.6524      48 -87.6538      49 -87.6438      50 -87.6436
      51 -87.6433      52 -87.6435      53 -88.0173      54 -88.0140      55 -88.0244
      56 -88.0174      57 -87.6286      58 -87.6295      59 -87.6289      60 -87.6289
      61 -87.6535      62 -87.6531      63 -87.6541      64 -87.6539      65 -87.6441
      66 -87.6436      67 -87.6444      68 -87.6445      69 -88.0121      70 -88.0175
      71 -88.0157      72 -88.0171      73 -87.6269      74 -87.6249      75 -87.6279
      76 -87.6299      77 -87.6531      78 -87.6525      79 -87.6548      80 -87.6544
      81 -87.6434      82 -87.6435      83 -87.6438      84 -87.6446      85 -88.0169
      86 -88.0160      87 -88.0195      88 -88.0185      89 -87.6284      90 -87.6272
      91 -87.6281      92 -87.6282      93 -87.6521      94 -87.6535      95 -87.6527
      96 -87.6548      97 -86.2280      98 -74.8342      99 -74.8227     100 -74.8176
     101 -74.8275     102 -74.8256     103 -74.8207     104 -74.8153     105 -74.8210
     106 -74.8179     107 -74.8305     108 -74.8173     109 -74.8280     110 -74.8240
     111 -74.8193     112 -74.8120     113 -74.8156     114 -74.8255     115 -74.8211
     116 -74.8146     117 -74.8359     118 -74.8169     119 -74.8229     120 -74.8157
     121 -74.8241     122 -38.2430     123 -38.2112     124 -38.2083     125 -38.2127
     126 -38.2328     127 -38.2266     128 -38.1885     129 -38.2236     130 -38.2193
     131 -38.2351     132 -38.2170     133 -38.2371     134 -38.2340     135 -38.2193
     136 -38.2193     137 -38.2261     138 -38.2335     139 -38.2212     140 -38.2098
     141 -38.2353     142 -38.1996     143 -38.2356     144 -38.2202     145 -38.2409
     146 -35.0006     147 -34.7695     148 -34.6946     149 -34.6971     150 -34.7696
     151 -34.9931     152 -34.9936     153 -34.7029     154 -34.7404     155 -34.7469
     156 -34.7010     157 -34.9873     158 -33.4319     159 -33.4329     160 -65.9885
     161 -66.0064     162 -52.1172     163 -52.1143     164 -52.1174     165 -52.1140
 
 
 
 E-fermi :   2.2544     XC(G=0):  -6.8085     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5033      2.00000
      2     -19.5025      2.00000
      3     -19.4750      2.00000
      4     -19.4735      2.00000
      5     -19.4710      2.00000
      6     -19.4706      2.00000
      7     -19.0263      2.00000
      8     -19.0246      2.00000
      9     -19.0236      2.00000
     10     -19.0228      2.00000
     11     -19.0210      2.00000
     12     -19.0208      2.00000
     13     -19.0199      2.00000
     14     -19.0196      2.00000
     15     -19.0185      2.00000
     16     -19.0178      2.00000
     17     -19.0114      2.00000
     18     -19.0083      2.00000
     19     -18.6177      2.00000
     20     -18.6153      2.00000
     21     -18.6134      2.00000
     22     -18.6130      2.00000
     23     -18.5744      2.00000
     24     -18.5732      2.00000
     25     -15.4072      2.00000
     26     -15.1699      2.00000
     27     -10.5450      2.00000
     28     -10.4870      2.00000
     29     -10.2411      2.00000
     30      -9.9103      2.00000
     31      -9.7716      2.00000
     32      -9.7712      2.00000
     33      -9.4609      2.00000
     34      -9.4601      2.00000
     35      -9.4452      2.00000
     36      -9.0410      2.00000
     37      -9.0397      2.00000
     38      -8.9268      2.00000
     39      -8.7487      2.00000
     40      -8.6188      2.00000
     41      -8.6182      2.00000
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    238      -1.2026      2.00000
    239      -1.2020      2.00000
    240      -1.1348      2.00000
    241      -1.1334      2.00000
    242      -1.0250      2.00000
    243      -1.0233      2.00000
    244      -1.0168      2.00000
    245      -1.0158      2.00000
    246      -0.9861      2.00000
    247      -0.9848      2.00000
    248      -0.9710      2.00000
    249      -0.9705      2.00000
    250      -0.9704      2.00000
    251      -0.9692      2.00000
    252      -0.8607      2.00000
    253      -0.6360      2.00000
    254      -0.6342      2.00000
    255      -0.5773      2.00000
    256      -0.5772      2.00000
    257      -0.5771      2.00000
    258      -0.5764      2.00000
    259      -0.5249      2.00000
    260      -0.5240      2.00000
    261      -0.5237      2.00000
    262      -0.5233      2.00000
    263      -0.5095      2.00000
    264      -0.5088      2.00000
    265      -0.5085      2.00000
    266      -0.5081      2.00000
    267      -0.3826      2.00000
    268      -0.3822      2.00000
    269      -0.2578      2.00000
    270      -0.2567      2.00000
    271      -0.2561      2.00000
    272      -0.2553      2.00000
    273      -0.1622      2.00000
    274      -0.1613      2.00000
    275      -0.0961      2.00000
    276      -0.0945      2.00000
    277      -0.0682      2.00000
    278      -0.0679      2.00000
    279       0.0221      2.00000
    280       0.0228      2.00000
    281       0.0238      2.00000
    282       0.0242      2.00000
    283       0.1006      2.00000
    284       0.1021      2.00000
    285       0.1023      2.00000
    286       0.1037      2.00000
    287       0.4280      2.00000
    288       0.4286      2.00000
    289       0.4295      2.00000
    290       0.4299      2.00000
    291       0.5996      2.00000
    292       0.6002      2.00000
    293       0.6003      2.00000
    294       0.6007      2.00000
    295       0.6488      2.00000
    296       0.6497      2.00000
    297       1.7181      2.00099
    298       2.0913      1.98794
    299       2.4990     -0.07091
    300       2.4996     -0.07092
    301       2.7625     -0.00193
    302       2.7639     -0.00187
    303       3.0156     -0.00000
    304       3.0167     -0.00000
    305       3.3131     -0.00000
    306       3.3141     -0.00000
    307       3.3214     -0.00000
    308       3.3216     -0.00000
    309       3.3228     -0.00000
    310       3.3229     -0.00000
    311       3.4214     -0.00000
    312       3.4214     -0.00000
    313       3.4225     -0.00000
    314       3.4227     -0.00000
    315       3.6418     -0.00000
    316       3.6430     -0.00000
    317       3.6652     -0.00000
    318       3.6658     -0.00000
    319       3.6667     -0.00000
    320       3.6673     -0.00000
    321       3.6976     -0.00000
    322       3.6982     -0.00000
    323       3.6986     -0.00000
    324       3.6990     -0.00000
    325       3.7809     -0.00000
    326       3.7819     -0.00000
    327       3.7837     -0.00000
    328       3.7842     -0.00000
    329       4.0685     -0.00000
    330       4.0694     -0.00000
    331       4.0701     -0.00000
    332       4.0704     -0.00000
    333       4.1187     -0.00000
    334       4.1199     -0.00000
    335       4.2083     -0.00000
    336       4.2093     -0.00000
    337       4.2230     -0.00000
    338       4.2235     -0.00000
    339       4.4013     -0.00000
    340       4.4014     -0.00000
    341       4.4026     -0.00000
    342       4.4033     -0.00000
    343       4.4947     -0.00000
    344       4.4955     -0.00000
    345       4.4965     -0.00000
    346       4.4972     -0.00000
    347       4.4975     -0.00000
    348       4.4998     -0.00000
    349       4.5528     -0.00000
    350       4.5529     -0.00000
    351       4.5531     -0.00000
    352       4.5543     -0.00000
    353       4.5981     -0.00000
    354       4.6001     -0.00000
    355       4.8316     -0.00000
    356       4.8320     -0.00000
    357       4.8332     -0.00000
    358       4.8335     -0.00000
    359       4.9582     -0.00000
    360       4.9597     -0.00000
    361       4.9967     -0.00000
    362       4.9973     -0.00000
    363       4.9979     -0.00000
    364       4.9981     -0.00000
    365       5.0001     -0.00000
    366       5.0020     -0.00000
    367       5.1313     -0.00000
    368       5.1324     -0.00000
    369       5.1328     -0.00000
    370       5.1341     -0.00000
    371       5.1493     -0.00000
    372       5.1509     -0.00000
    373       5.3237     -0.00000
    374       5.3258     -0.00000
    375       5.3583     -0.00000
    376       5.3590     -0.00000
    377       5.3603     -0.00000
    378       5.3620     -0.00000
    379       5.4204     -0.00000
    380       5.4206     -0.00000
    381       5.4213     -0.00000
    382       5.4216     -0.00000
    383       5.6512     -0.00000
    384       5.6687     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.415  36.862  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.002   0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.002   0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892   0.000   0.000  -0.648  -0.000
  0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23593.04306-33685.73209 24050.75218    56.98483   -50.78136   100.74543
  Hartree 30471.09050-24532.60271 29809.93773    36.22510   -46.65390    71.11478
  E(xc)   -2174.03612 -2177.23836 -2170.97354     0.07503     0.00360     0.07970
  Local  -61489.56956 50711.88409-61198.32878   -90.58331    97.82931  -169.49781
  n-local  2964.53889  2972.17797  2982.57184     0.71325     0.13266     0.81622
  augment  -398.14091  -385.44473  -397.62947    -0.11116    -0.01235    -0.09586
  Kinetic  6765.23195  6814.02566  6611.97150    -3.30168    -0.51031    -3.13712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.4911837    -20.5791688    -49.3475280      0.0020554      0.0076398      0.0253396
  in kB       -2.4357044     -9.1282273    -21.8889042      0.0009117      0.0033888      0.0112398
  external PRESSURE =     -11.1509453 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.111E-02 0.274E+02 0.166E+01   0.109E-02 -.273E+02 -.169E+01   -.185E-02 -.494E-01 0.651E-01   -.238E-04 -.288E-03 -.250E-03
   -.186E-02 -.162E+02 0.171E+01   0.299E-02 0.162E+02 -.167E+01   -.219E-02 0.548E-01 -.690E-01   -.309E-04 0.169E-03 0.496E-05
   -.150E-02 0.273E+02 0.155E+01   0.321E-02 -.273E+02 -.152E+01   -.248E-02 -.515E-01 -.712E-01   -.148E-03 -.819E-04 -.262E-04
   -.562E-02 -.166E+02 0.842E+00   0.576E-02 0.166E+02 -.873E+00   -.168E-02 0.594E-01 0.647E-01   -.106E-03 0.279E-04 -.683E-04
   0.140E+01 -.149E+03 -.364E+02   -.139E+01 0.147E+03 0.377E+02   -.176E-01 0.139E+01 -.131E+01   0.219E-03 -.476E-03 -.298E-03
   0.241E+01 0.164E+03 0.591E+02   -.241E+01 -.162E+03 -.604E+02   -.803E-02 -.132E+01 0.128E+01   0.355E-03 0.326E-03 0.105E-02
   0.198E+01 -.143E+03 0.647E+02   -.198E+01 0.141E+03 -.660E+02   -.154E-01 0.141E+01 0.130E+01   0.579E-03 -.485E-03 0.142E-03
   0.270E+01 0.167E+03 -.475E+02   -.268E+01 -.166E+03 0.488E+02   -.396E-01 -.140E+01 -.129E+01   0.652E-03 0.431E-03 0.418E-03
   0.256E+00 0.109E+03 0.633E+01   -.238E+00 -.109E+03 -.688E+01   -.260E-01 0.298E+00 0.541E+00   0.407E-04 0.117E-02 -.231E-03
   0.175E+00 -.101E+03 0.384E+01   -.150E+00 0.101E+03 -.329E+01   -.228E-01 -.290E+00 -.545E+00   -.230E-04 -.196E-02 -.134E-03
   0.371E+00 0.106E+03 0.179E+01   -.333E+00 -.107E+03 -.125E+01   -.481E-01 0.367E+00 -.537E+00   0.245E-03 0.376E-03 -.391E-03
   0.245E+00 -.103E+03 0.487E+01   -.229E+00 0.103E+03 -.543E+01   -.287E-01 -.324E+00 0.557E+00   0.284E-03 -.126E-02 0.199E-03
   -.264E-01 -.589E+02 0.336E+01   0.235E-01 0.588E+02 -.333E+01   0.106E-02 0.536E-01 0.145E-01   -.659E-04 -.237E-03 -.695E-03
   -.409E-01 0.712E+02 0.209E+01   0.300E-01 -.711E+02 -.212E+01   0.559E-02 -.407E-01 -.124E-01   -.387E-05 -.240E-03 0.781E-03
   -.422E-01 -.573E+02 0.340E+01   0.305E-01 0.572E+02 -.343E+01   0.640E-02 0.516E-01 -.126E-01   -.720E-04 -.348E-03 -.173E-03
   -.168E-01 0.718E+02 0.967E+00   0.111E-01 -.717E+02 -.916E+00   0.185E-02 -.648E-01 -.948E-02   -.238E-03 0.166E-03 -.109E-03
   -.911E-04 0.273E+02 -.788E+00   0.113E-02 -.273E+02 0.752E+00   -.314E-02 -.595E-01 0.658E-01   0.548E-05 -.368E-04 0.115E-03
   -.115E-01 -.144E+02 0.213E+00   0.120E-01 0.143E+02 -.176E+00   -.210E-02 0.570E-01 -.652E-01   -.403E-04 -.504E-04 0.172E-03
   -.274E-02 0.274E+02 -.138E+01   0.482E-02 -.273E+02 0.142E+01   -.331E-02 -.596E-01 -.662E-01   0.310E-04 -.280E-05 0.579E-04
   -.291E-02 -.146E+02 0.115E+01   0.548E-02 0.146E+02 -.118E+01   -.289E-02 0.639E-01 0.687E-01   -.685E-04 -.161E-03 0.540E-04
   0.271E+00 -.132E+03 -.574E+02   -.268E+00 0.131E+03 0.587E+02   -.123E-01 0.140E+01 -.128E+01   0.170E-03 -.608E-03 0.222E-04
   0.152E+01 0.150E+03 0.518E+02   -.152E+01 -.148E+03 -.531E+02   -.710E-02 -.140E+01 0.129E+01   0.547E-03 0.951E-03 -.760E-03
   0.169E+01 -.140E+03 0.393E+02   -.169E+01 0.139E+03 -.406E+02   0.237E-02 0.139E+01 0.128E+01   -.611E-04 -.286E-03 0.266E-03
   0.195E+01 0.152E+03 -.467E+02   -.196E+01 -.151E+03 0.480E+02   0.703E-02 -.139E+01 -.127E+01   0.128E-03 0.528E-03 -.716E-03
   0.193E+00 0.105E+03 -.705E-01   -.162E+00 -.105E+03 -.481E+00   -.337E-01 0.346E+00 0.554E+00   0.149E-03 0.144E-02 -.248E-03
   -.157E+00 -.894E+02 -.113E+01   0.173E+00 0.898E+02 0.169E+01   -.223E-01 -.341E+00 -.559E+00   -.843E-06 -.127E-02 0.584E-04
   0.214E+00 0.106E+03 -.562E+01   -.192E+00 -.107E+03 0.616E+01   -.281E-01 0.359E+00 -.548E+00   0.343E-03 0.139E-02 -.388E-03
   0.238E+00 -.915E+02 0.620E+01   -.200E+00 0.918E+02 -.675E+01   -.408E-01 -.342E+00 0.562E+00   0.295E-03 -.772E-03 0.796E-04
   -.666E-01 -.556E+02 -.166E+01   0.648E-01 0.555E+02 0.169E+01   -.142E-03 0.544E-01 0.146E-01   -.499E-04 -.417E-03 -.417E-03
   0.407E-02 0.687E+02 0.247E+00   -.193E-02 -.687E+02 -.280E+00   -.374E-02 -.621E-01 -.666E-03   0.549E-04 0.210E-03 0.294E-03
   -.819E-01 -.567E+02 -.274E+01   0.683E-01 0.566E+02 0.271E+01   0.706E-02 0.429E-01 -.162E-01   -.774E-04 -.843E-03 0.162E-03
   -.645E-01 0.691E+02 0.117E+01   0.471E-01 -.690E+02 -.112E+01   0.992E-02 -.745E-01 -.102E-01   0.884E-04 0.126E-03 0.313E-04
   0.929E-03 0.276E+02 -.967E+00   0.164E-02 -.275E+02 0.932E+00   -.322E-02 -.562E-01 0.750E-01   0.525E-05 0.588E-04 -.122E-03
   0.945E-03 -.160E+02 -.183E+01   0.156E-02 0.160E+02 0.187E+01   -.316E-02 0.638E-01 -.708E-01   0.144E-04 -.227E-03 0.718E-04
   -.527E-03 0.276E+02 -.741E-01   0.123E-02 -.275E+02 0.107E+00   -.244E-02 -.494E-01 -.739E-01   -.680E-04 0.101E-03 -.939E-04
   -.666E-02 -.154E+02 -.208E+01   0.813E-02 0.154E+02 0.204E+01   -.255E-02 0.550E-01 0.755E-01   0.201E-05 -.284E-03 0.795E-04
   0.191E+01 -.160E+03 -.603E+02   -.193E+01 0.158E+03 0.616E+02   0.192E-01 0.142E+01 -.127E+01   0.596E-04 -.440E-03 -.229E-03
   0.203E+01 0.163E+03 0.435E+02   -.205E+01 -.161E+03 -.448E+02   0.104E-01 -.139E+01 0.125E+01   -.592E-04 0.993E-03 0.672E-03
   0.241E+01 -.162E+03 0.505E+02   -.239E+01 0.161E+03 -.518E+02   -.215E-01 0.138E+01 0.128E+01   -.147E-03 -.541E-03 0.211E-03
   0.223E+01 0.159E+03 -.601E+02   -.221E+01 -.157E+03 0.614E+02   -.298E-01 -.143E+01 -.129E+01   0.887E-04 0.126E-02 0.156E-03
   0.319E+00 0.112E+03 -.374E+00   -.287E+00 -.112E+03 -.171E+00   -.352E-01 0.359E+00 0.536E+00   0.106E-03 0.111E-02 0.195E-03
   0.231E+00 -.994E+02 -.849E+01   -.195E+00 0.998E+02 0.904E+01   -.340E-01 -.349E+00 -.562E+00   0.165E-03 -.993E-03 0.333E-03
   0.310E+00 0.112E+03 -.219E+01   -.287E+00 -.113E+03 0.273E+01   -.246E-01 0.369E+00 -.551E+00   0.218E-03 0.668E-03 0.318E-04
   0.134E+00 -.961E+02 -.524E+01   -.113E+00 0.965E+02 0.468E+01   -.207E-01 -.333E+00 0.562E+00   0.225E-03 -.671E-03 0.520E-03
   -.502E-01 -.611E+02 -.223E+01   0.342E-01 0.610E+02 0.226E+01   0.837E-02 0.551E-01 0.197E-01   0.860E-05 -.414E-03 0.186E-04
   -.375E-01 0.712E+02 -.195E+01   0.250E-01 -.711E+02 0.191E+01   0.726E-02 -.780E-01 0.301E-02   0.284E-04 0.488E-03 0.237E-03
   -.607E-02 -.617E+02 -.170E+00   0.716E-02 0.616E+02 0.138E+00   -.116E-02 0.542E-01 -.241E-01   0.107E-04 -.398E-03 0.142E-03
   -.446E-02 0.704E+02 -.243E+01   0.386E-02 -.703E+02 0.248E+01   -.277E-03 -.811E-01 0.663E-02   0.331E-04 0.509E-03 -.217E-03
   -.121E-02 0.274E+02 0.166E+01   0.173E-02 -.273E+02 -.169E+01   -.199E-02 -.476E-01 0.644E-01   0.189E-04 0.143E-03 -.123E-04
   0.496E-02 -.163E+02 0.171E+01   -.246E-02 0.162E+02 -.167E+01   -.287E-02 0.567E-01 -.672E-01   0.184E-04 0.542E-04 -.153E-03
   0.242E-02 0.273E+02 0.155E+01   -.940E-03 -.273E+02 -.152E+01   -.234E-02 -.499E-01 -.725E-01   0.150E-03 -.628E-04 -.178E-04
   0.690E-02 -.166E+02 0.842E+00   -.575E-02 0.166E+02 -.876E+00   -.242E-02 0.597E-01 0.663E-01   0.109E-03 0.747E-04 -.748E-04
   0.341E+01 -.149E+03 -.367E+02   -.342E+01 0.148E+03 0.380E+02   0.425E-02 0.137E+01 -.125E+01   0.288E-03 -.201E-03 -.692E-04
   0.274E+01 0.164E+03 0.588E+02   -.274E+01 -.162E+03 -.601E+02   0.970E-02 -.132E+01 0.125E+01   0.158E-03 -.779E-04 0.121E-03
   0.286E+01 -.139E+03 0.654E+02   -.286E+01 0.138E+03 -.668E+02   0.230E-01 0.139E+01 0.131E+01   -.992E-03 -.358E-03 -.363E-04
   0.252E+01 0.167E+03 -.474E+02   -.252E+01 -.165E+03 0.487E+02   0.187E-01 -.137E+01 -.129E+01   -.618E-03 0.115E-03 0.391E-03
   0.325E+00 0.109E+03 0.628E+01   -.301E+00 -.109E+03 -.682E+01   -.208E-01 0.346E+00 0.535E+00   0.157E-04 -.671E-04 0.581E-03
   0.372E+00 -.101E+03 0.383E+01   -.343E+00 0.101E+03 -.328E+01   -.206E-01 -.359E+00 -.544E+00   0.633E-04 -.787E-03 -.358E-03
   0.395E+00 0.106E+03 0.193E+01   -.354E+00 -.107E+03 -.139E+01   -.261E-01 0.375E+00 -.525E+00   -.217E-03 0.660E-03 -.486E-03
   0.282E+00 -.103E+03 0.491E+01   -.255E+00 0.103E+03 -.546E+01   -.191E-01 -.318E+00 0.539E+00   -.221E-03 -.140E-02 0.257E-03
   0.869E-02 -.589E+02 0.343E+01   -.174E-01 0.588E+02 -.339E+01   0.383E-02 0.812E-01 -.768E-02   0.368E-04 -.359E-03 -.200E-03
   -.803E-01 0.712E+02 0.205E+01   0.613E-01 -.711E+02 -.209E+01   0.921E-02 -.554E-01 0.791E-03   0.763E-05 0.241E-03 -.426E-04
   -.678E-02 -.573E+02 0.342E+01   -.373E-02 0.572E+02 -.346E+01   0.519E-02 0.684E-01 -.819E-02   0.949E-04 -.262E-03 0.112E-04
   -.375E-01 0.718E+02 0.938E+00   0.313E-01 -.717E+02 -.896E+00   0.420E-03 -.648E-01 -.154E-02   0.234E-03 0.252E-03 -.251E-04
   0.117E-02 0.273E+02 -.789E+00   -.896E-03 -.273E+02 0.753E+00   -.195E-02 -.611E-01 0.670E-01   -.139E-04 -.154E-03 0.105E-03
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 -----------------------------------------------------------------------------------------------
   0.456E+03 0.604E-01 -.768E+00   -.114E-12 0.232E-11 -.156E-12   -.456E+03 0.854E-01 0.816E+00   0.389E-01 0.245E-01 0.104E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001767     -0.002388      0.030657
      0.00000     12.39458      3.05075        -0.000961      0.013177     -0.030950
      1.93346     10.46111      5.78509        -0.000794     -0.013081     -0.037535
      1.93346     12.39458      1.68358        -0.001531      0.015938      0.033461
      0.02655     18.24266      4.40765        -0.011916     -0.004578     -0.001317
      0.02100      4.60920      3.05673        -0.013735      0.034072     -0.032697
      1.95933     18.24374      5.79534        -0.014350      0.018330     -0.016008
      1.95503      4.60988      1.66987        -0.016903     -0.007918      0.026873
     -0.00609      6.58766      4.40258        -0.007745     -0.002822     -0.003509
     -0.00092     16.26425      3.06191         0.002026      0.019981      0.006723
      1.92691      6.58822      5.79578        -0.009281      0.020021      0.001511
      1.93248     16.26702      1.66940        -0.011693     -0.014778      0.005336
      0.00000     14.32804      4.41792        -0.001779     -0.028502      0.038892
      0.00000      8.52765      3.05075        -0.005203      0.032915     -0.045936
      1.93346     14.32804      5.78509        -0.005330     -0.027052     -0.050471
      1.93346      8.52765      1.68358        -0.003952      0.028028      0.041137
      0.00000     10.46111      9.88659        -0.001966     -0.014393      0.030095
      0.00000     12.39458      8.51942        -0.001584      0.013284     -0.027909
      1.93346     10.46111     11.25376        -0.001085     -0.016487     -0.028657
      1.93346     12.39458      7.15225        -0.000261      0.016807      0.035100
      0.02057     18.24034      9.87493        -0.009177      0.009689      0.008727
      0.02663      4.61256      8.52724        -0.006732     -0.005826     -0.007102
      1.95312     18.23889     11.26211         0.000610      0.014344     -0.012209
      1.95799      4.61183      7.13798        -0.003143      0.003271      0.035120
     -0.00103      6.58695      9.87273        -0.002465      0.018319      0.001663
     -0.00182     16.26499      8.53075        -0.006089     -0.005201      0.002173
      1.93235      6.58807     11.26540        -0.006035      0.010790     -0.008609
      1.93055     16.26795      7.13750        -0.002183     -0.028217      0.013896
      0.00000     14.32804      9.88659        -0.001904     -0.033285      0.041664
      0.00000      8.52765      8.51942        -0.001428      0.015794     -0.033954
      1.93346     14.32804     11.25376        -0.006418     -0.035762     -0.039741
      1.93346      8.52765      7.15225        -0.007303      0.027804      0.035224
      0.00000     10.46111     15.35526        -0.000528     -0.013296      0.039898
      0.00000     12.39458     13.98809        -0.000521      0.017313     -0.034258
      1.93346     10.46111      0.31642        -0.001682     -0.006822     -0.041018
      1.93346     12.39458     12.62092        -0.000958      0.012432      0.038255
      0.02330     18.24235     15.34165        -0.004617      0.006825      0.024069
      0.02630      4.61496     13.99822        -0.002913     -0.006418     -0.038395
      1.95618     18.24320      0.32508         0.004474      0.001617     -0.017600
      1.95962      4.61248     12.60838        -0.010593     -0.010262      0.015672
     -0.00392      6.58808     15.34548        -0.002275      0.024877     -0.009305
     -0.00505     16.26623     14.00056         0.001684     -0.019786     -0.008782
      1.92926      6.58689      0.33060        -0.002097      0.027017     -0.006111
      1.92804     16.26544     12.60863         0.000877     -0.013173      0.001385
      0.00000     14.32804     15.35526        -0.007489     -0.029260      0.052354
      0.00000      8.52765     13.98809        -0.005049      0.017909     -0.033309
      1.93346     14.32804      0.31642         0.000071     -0.022988     -0.056080
      1.93346      8.52765     12.62092        -0.000728      0.015381      0.048312
      3.86693     10.46111      4.41792        -0.001326     -0.002742      0.031604
      3.86693     12.39458      3.05075        -0.000219      0.013990     -0.032115
      5.80039     10.46111      5.78509        -0.000583     -0.012460     -0.036312
      5.80039     12.39458      1.68358        -0.001040      0.015781      0.032306
      3.89125     18.24131      4.40706         0.003541      0.009319      0.017066
      3.88539      4.61146      3.05817         0.011294      0.003006     -0.027469
      5.82408     18.24413      5.79418         0.019254     -0.008149     -0.029767
      5.81869      4.60973      1.67152         0.016658      0.007857      0.019217
      3.85823      6.58645      4.40315         0.003671      0.029745     -0.007520
      3.86460     16.26725      3.06200         0.008362     -0.029908      0.005248
      5.79282      6.58846      5.79251         0.014348      0.020968      0.014437
      5.79851     16.26690      1.67134         0.007466     -0.008504     -0.009417
      3.86693     14.32804      4.41792        -0.004686     -0.013821      0.030703
      3.86693      8.52765      3.05075        -0.009700      0.027144     -0.040436
      5.80039     14.32804      5.78509        -0.005105     -0.019796     -0.046760
      5.80039      8.52765      1.68358        -0.005432      0.026786      0.039489
      3.86693     10.46111      9.88659        -0.001567     -0.015382      0.030699
      3.86693     12.39458      8.51942        -0.001525      0.012908     -0.027076
      5.80039     10.46111     11.25376        -0.000804     -0.015829     -0.028948
      5.80039     12.39458      7.15225        -0.000466      0.016350      0.034335
      3.88626     18.23816      9.87513         0.007212     -0.005185      0.022847
      3.89186      4.61229      8.52525         0.011953     -0.016736     -0.012532
      5.82003     18.24053     11.26115        -0.002003      0.004404     -0.013299
      5.82661      4.61430      7.13923        -0.006754      0.014063      0.038443
      3.86441      6.58569      9.87134         0.006216      0.027817      0.007313
      3.86265     16.26515      8.52931         0.007415     -0.018599      0.012576
      5.79810      6.58739     11.26480         0.002344      0.013030     -0.005506
      5.79767     16.26719      7.14017         0.006773     -0.007967     -0.001163
      3.86693     14.32804      9.88659        -0.006197     -0.028788      0.035597
      3.86693      8.52765      8.51942        -0.002188      0.015192     -0.033278
      5.80039     14.32804     11.25376        -0.006959     -0.024845     -0.039238
      5.80039      8.52765      7.15225        -0.009805      0.017863      0.026491
      3.86693     10.46111     15.35526         0.000036     -0.013861      0.039951
      3.86693     12.39458     13.98809        -0.000495      0.017679     -0.034312
      5.80039     10.46111      0.31642        -0.002329     -0.005613     -0.039197
      5.80039     12.39458     12.62092        -0.001347      0.012832      0.039466
      3.88880     18.24187     15.34382         0.010637      0.015970      0.016995
      3.89126      4.61494     13.99710         0.003697     -0.010976     -0.029975
      5.82475     18.24274      0.32418         0.001376     -0.010631     -0.020205
      5.82619      4.61292     12.61100        -0.002690      0.002571      0.012111
      3.86178      6.58732     15.34484        -0.001067      0.032449     -0.012511
      3.86159     16.26674     14.00063         0.006275     -0.021824     -0.006379
      5.79527      6.58799      0.32908         0.005822      0.004897      0.007759
      5.79501     16.26723     12.60795         0.002611     -0.017353      0.009761
      3.86693     14.32804     15.35526        -0.007152     -0.029320      0.048899
      3.86693      8.52765     13.98809        -0.008068      0.017731     -0.031739
      5.80039     14.32804      0.31642        -0.004173     -0.017216     -0.050486
      5.80039      8.52765     12.62092        -0.003882      0.009391      0.044261
      7.32746     24.94237      8.62132         0.044772      0.004997     -0.004742
      0.10103      3.30608      4.13186         0.007837     -0.032290      0.028625
      2.03555      3.30608      0.59426        -0.016896     -0.010045     -0.034825
      0.09979      3.30942      9.60525        -0.015157      0.000862      0.024230
      2.03321      3.30864      6.06134        -0.010907     -0.017641     -0.043862
      0.10135      3.30920     15.07270         0.035081     -0.005130      0.002519
      2.03544      3.30684     11.53329         0.034100      0.008691      0.019448
      3.96620      3.30739      4.13177        -0.031100     -0.021456      0.089447
      5.89867      3.30611      0.59539         0.031233     -0.002656      0.002340
      3.96937      3.30800      9.60156         0.016887      0.001929      0.007391
      5.90461      3.30693      6.06807        -0.002376     -0.013742     -0.058773
      3.96723      3.30853     15.07046         0.011514     -0.006969      0.013801
      5.90062      3.30727     11.53566         0.045415      0.015249      0.014800
      0.10307     19.54493      3.32796         0.019116     -0.008191      0.025572
      2.03624     19.54869      6.87099         0.018494     -0.008801     -0.001519
      0.09745     19.54597      8.79977         0.013047     -0.009089     -0.001775
      2.03424     19.54401     12.33698         0.041115     -0.007657     -0.017981
      0.09929     19.54442     14.26294         0.033556     -0.000643      0.009889
      2.03353     19.54500      1.40351         0.039223      0.000310     -0.024479
      3.96696     19.54470      3.33078         0.024781      0.000325     -0.016195
      5.90173     19.55233      6.86645         0.013506     -0.000584      0.011161
      3.97028     19.54222      8.80018        -0.015219      0.017290     -0.044060
      5.89744     19.55002     12.33210         0.050884     -0.011486     -0.021415
      3.96677     19.54544     14.26684         0.030339     -0.004956      0.002715
      5.90175     19.54752      1.39915         0.048695     -0.004169     -0.013854
      7.07621      3.22694      4.78014        -0.002116      0.001201      0.015691
      1.27732      3.23136     -0.05729         0.012523     -0.004205      0.008406
      7.07534      3.23922     10.25745         0.020067     -0.007086     -0.014435
      1.27128      3.23089      5.41414         0.038360      0.002823      0.008387
      7.07805      3.23603     15.72304        -0.028633     -0.012322      0.024157
      1.27662      3.23102     10.88513        -0.019950     -0.005068     -0.027382
      3.21006      3.23746      4.78832         0.038629     -0.014637     -0.035784
      5.14305      3.23221     -0.05696        -0.029087     -0.010133     -0.024506
      3.21232      3.23386     10.25291        -0.013428     -0.008546      0.006597
      5.15021      3.23524      5.41327        -0.014966     -0.012738      0.004498
      3.20820      3.23373     15.71972         0.002437     -0.007943      0.012322
      5.14459      3.23660     10.88411        -0.035911     -0.014552     -0.031818
      7.07695     19.61959      2.68116        -0.019556      0.008333     -0.027980
      1.27577     19.62804      7.51735         0.001633      0.004019      0.016101
      7.07745     19.61576      8.14418        -0.011990      0.010132     -0.005022
      1.27779     19.61907     12.98751        -0.037201      0.010876      0.031173
      7.07654     19.61701     13.61197        -0.030352      0.012908     -0.025317
      1.27360     19.62030      2.05062        -0.021355      0.007495      0.038803
      3.21098     19.61399      2.67710        -0.014741      0.016580     -0.007674
      5.14671     19.62051      7.52063        -0.022806      0.007972      0.018208
      3.21248     19.61943      8.14818         0.011596      0.008870      0.013313
      5.14281     19.62107     12.98473        -0.042068      0.015840      0.039167
      3.21080     19.61717     13.61451        -0.025165      0.009480     -0.020921
      5.14716     19.61621      2.05178        -0.055520      0.023630      0.041272
      6.60631     27.03218     10.36920         0.030504     -0.013615      0.048645
      5.49032     26.19252     11.47330        -0.007887      0.011188     -0.014809
      7.24421     26.19524     11.81071         0.002944     -0.006351      0.058342
      7.05848     23.47951     11.70730         0.014391     -0.001944      0.068287
      5.32305     23.76330     11.39576        -0.007598     -0.013192     -0.018364
      6.29919     22.85131     10.21995         0.035729     -0.000834      0.041037
      6.34657     27.16039      7.19648         0.006972     -0.042784     -0.067521
      6.57646     26.42915      5.58397        -0.015402      0.005059     -0.053750
      4.96399     26.41528      6.35297         0.015099      0.006976      0.021200
      4.80109     23.94283      6.27424        -0.010605     -0.009066      0.015679
      6.40032     23.76657      5.49872        -0.013671     -0.000230     -0.061988
      6.07042     22.97001      7.06108         0.010298      0.052531     -0.071031
      0.46347     26.16103      8.59311        -0.016342     -0.036296     -0.006055
      0.30291     23.62874      8.50446        -0.013911      0.027842     -0.003820
      6.62938     24.93312     10.20344         0.013783     -0.038194      0.044638
      6.36059     25.05408      7.19310         0.030504     -0.031566      0.022357
      6.48969     26.13938     11.00230        -0.036147     -0.039828     -0.086076
      6.31785     23.70342     10.91594        -0.039074      0.081240     -0.099765
      6.04902     26.31837      6.55119        -0.034603      0.009522      0.060630
      5.88784     23.88410      6.47280         0.001692      0.004583      0.087982
 -----------------------------------------------------------------------------------
    total drift:                               -0.020320      0.170196      0.058359


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7010256140 eV

  energy  without entropy=     -902.7908146998  energy(sigma->0) =     -902.73095531
 
 d Force = 0.1596663E-02[ 0.308E-04, 0.316E-02]  d Energy = 0.1580310E-02 0.164E-04
 d Force =-0.9201623E+01[-0.918E+01,-0.922E+01]  d Ewald  =-0.9201643E+01 0.202E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1398523E-02  (-0.2194172E-01)
 number of electron     595.9999835 magnetization 
 augmentation part       -4.7213965 magnetization 

  free energy =  -0.902702429177E+03  energy without entropy=  -0.902791453862E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5837459E-03  (-0.6448207E-03)
 number of electron     595.9999835 magnetization 
 augmentation part       -4.7214708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8627
  0.8627

  free energy =  -0.902703012923E+03  energy without entropy=  -0.902793608840E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.8006566E-05  (-0.2202219E-04)
 number of electron     595.9999835 magnetization 
 augmentation part       -4.7222663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  0.8554  0.6976

  free energy =  -0.902703004916E+03  energy without entropy=  -0.902791022011E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.1664755E-04  (-0.1065797E-04)
 number of electron     595.9999835 magnetization 
 augmentation part       -4.7209152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1523
  2.1122  1.0058  0.3389

  free energy =  -0.902702988269E+03  energy without entropy=  -0.902793890485E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1622886E-04  (-0.8028308E-05)
 number of electron     595.9999835 magnetization 
 augmentation part       -4.7213786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1098
  2.3093  0.8974  0.8974  0.3351

  free energy =  -0.902702972040E+03  energy without entropy=  -0.902792523163E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.2497603E-05  (-0.2955180E-05)
 number of electron     595.9999835 magnetization 
 augmentation part       -4.7213786 magnetization 

  free energy =  -0.902702974537E+03  energy without entropy=  -0.902792597295E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6430       2 -87.6426       3 -87.6435       4 -87.6440       5 -88.0225
       6 -88.0220       7 -88.0200       8 -88.0178       9 -87.6282      10 -87.6278
      11 -87.6298      12 -87.6287      13 -87.6510      14 -87.6514      15 -87.6528
      16 -87.6534      17 -87.6442      18 -87.6437      19 -87.6440      20 -87.6445
      21 -88.0152      22 -88.0189      23 -88.0156      24 -88.0204      25 -87.6260
      26 -87.6270      27 -87.6265      28 -87.6280      29 -87.6529      30 -87.6526
      31 -87.6522      32 -87.6537      33 -87.6436      34 -87.6439      35 -87.6440
      36 -87.6435      37 -88.0206      38 -88.0192      39 -88.0203      40 -88.0187
      41 -87.6292      42 -87.6274      43 -87.6285      44 -87.6263      45 -87.6528
      46 -87.6540      47 -87.6522      48 -87.6538      49 -87.6437      50 -87.6435
      51 -87.6432      52 -87.6435      53 -88.0180      54 -88.0161      55 -88.0242
      56 -88.0186      57 -87.6296      58 -87.6298      59 -87.6296      60 -87.6293
      61 -87.6533      62 -87.6531      63 -87.6541      64 -87.6539      65 -87.6441
      66 -87.6436      67 -87.6443      68 -87.6445      69 -88.0134      70 -88.0184
      71 -88.0159      72 -88.0175      73 -87.6269      74 -87.6253      75 -87.6279
      76 -87.6302      77 -87.6530      78 -87.6522      79 -87.6547      80 -87.6544
      81 -87.6434      82 -87.6435      83 -87.6439      84 -87.6445      85 -88.0175
      86 -88.0168      87 -88.0193      88 -88.0178      89 -87.6288      90 -87.6271
      91 -87.6288      92 -87.6284      93 -87.6519      94 -87.6535      95 -87.6525
      96 -87.6548      97 -86.2304      98 -74.8334      99 -74.8217     100 -74.8193
     101 -74.8226     102 -74.8242     103 -74.8197     104 -74.8136     105 -74.8193
     106 -74.8189     107 -74.8272     108 -74.8174     109 -74.8263     110 -74.8258
     111 -74.8179     112 -74.8137     113 -74.8158     114 -74.8256     115 -74.8189
     116 -74.8154     117 -74.8340     118 -74.8164     119 -74.8225     120 -74.8163
     121 -74.8219     122 -38.2419     123 -38.2102     124 -38.2124     125 -38.2105
     126 -38.2297     127 -38.2208     128 -38.1952     129 -38.2157     130 -38.2210
     131 -38.2336     132 -38.2195     133 -38.2299     134 -38.2304     135 -38.2151
     136 -38.2204     137 -38.2191     138 -38.2292     139 -38.2114     140 -38.2101
     141 -38.2306     142 -38.2035     143 -38.2270     144 -38.2182     145 -38.2313
     146 -35.0048     147 -34.7704     148 -34.6899     149 -34.6894     150 -34.7697
     151 -34.9963     152 -35.0044     153 -34.7046     154 -34.7439     155 -34.7466
     156 -34.7011     157 -34.9977     158 -33.4345     159 -33.4332     160 -65.9922
     161 -66.0062     162 -52.1195     163 -52.1162     164 -52.1172     165 -52.1134
 
 
 
 E-fermi :   2.2543     XC(G=0):  -6.8082     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5018      2.00000
      2     -19.5014      2.00000
      3     -19.4732      2.00000
      4     -19.4724      2.00000
      5     -19.4700      2.00000
      6     -19.4697      2.00000
      7     -19.0220      2.00000
      8     -19.0216      2.00000
      9     -19.0207      2.00000
     10     -19.0205      2.00000
     11     -19.0194      2.00000
     12     -19.0194      2.00000
     13     -19.0191      2.00000
     14     -19.0180      2.00000
     15     -19.0173      2.00000
     16     -19.0160      2.00000
     17     -19.0135      2.00000
     18     -19.0097      2.00000
     19     -18.6154      2.00000
     20     -18.6131      2.00000
     21     -18.6122      2.00000
     22     -18.6116      2.00000
     23     -18.5727      2.00000
     24     -18.5715      2.00000
     25     -15.4103      2.00000
     26     -15.1746      2.00000
     27     -10.5488      2.00000
     28     -10.4908      2.00000
     29     -10.2413      2.00000
     30      -9.9105      2.00000
     31      -9.7717      2.00000
     32      -9.7714      2.00000
     33      -9.4611      2.00000
     34      -9.4603      2.00000
     35      -9.4447      2.00000
     36      -9.0404      2.00000
     37      -9.0393      2.00000
     38      -8.9262      2.00000
     39      -8.7478      2.00000
     40      -8.6180      2.00000
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    238      -1.2028      2.00000
    239      -1.2021      2.00000
    240      -1.1348      2.00000
    241      -1.1334      2.00000
    242      -1.0259      2.00000
    243      -1.0242      2.00000
    244      -1.0177      2.00000
    245      -1.0166      2.00000
    246      -0.9865      2.00000
    247      -0.9852      2.00000
    248      -0.9711      2.00000
    249      -0.9706      2.00000
    250      -0.9701      2.00000
    251      -0.9689      2.00000
    252      -0.8623      2.00000
    253      -0.6361      2.00000
    254      -0.6342      2.00000
    255      -0.5775      2.00000
    256      -0.5773      2.00000
    257      -0.5772      2.00000
    258      -0.5767      2.00000
    259      -0.5248      2.00000
    260      -0.5240      2.00000
    261      -0.5236      2.00000
    262      -0.5231      2.00000
    263      -0.5097      2.00000
    264      -0.5090      2.00000
    265      -0.5087      2.00000
    266      -0.5084      2.00000
    267      -0.3826      2.00000
    268      -0.3823      2.00000
    269      -0.2580      2.00000
    270      -0.2571      2.00000
    271      -0.2564      2.00000
    272      -0.2557      2.00000
    273      -0.1620      2.00000
    274      -0.1614      2.00000
    275      -0.0961      2.00000
    276      -0.0944      2.00000
    277      -0.0682      2.00000
    278      -0.0678      2.00000
    279       0.0225      2.00000
    280       0.0229      2.00000
    281       0.0237      2.00000
    282       0.0250      2.00000
    283       0.1006      2.00000
    284       0.1022      2.00000
    285       0.1024      2.00000
    286       0.1040      2.00000
    287       0.4282      2.00000
    288       0.4286      2.00000
    289       0.4295      2.00000
    290       0.4300      2.00000
    291       0.5996      2.00000
    292       0.6001      2.00000
    293       0.6003      2.00000
    294       0.6006      2.00000
    295       0.6492      2.00000
    296       0.6501      2.00000
    297       1.7172      2.00097
    298       2.0914      1.98718
    299       2.4987     -0.07091
    300       2.4998     -0.07091
    301       2.7627     -0.00191
    302       2.7639     -0.00186
    303       3.0153     -0.00000
    304       3.0167     -0.00000
    305       3.3134     -0.00000
    306       3.3147     -0.00000
    307       3.3212     -0.00000
    308       3.3216     -0.00000
    309       3.3226     -0.00000
    310       3.3228     -0.00000
    311       3.4210     -0.00000
    312       3.4213     -0.00000
    313       3.4223     -0.00000
    314       3.4224     -0.00000
    315       3.6423     -0.00000
    316       3.6438     -0.00000
    317       3.6657     -0.00000
    318       3.6662     -0.00000
    319       3.6669     -0.00000
    320       3.6675     -0.00000
    321       3.6979     -0.00000
    322       3.6985     -0.00000
    323       3.6989     -0.00000
    324       3.7002     -0.00000
    325       3.7808     -0.00000
    326       3.7816     -0.00000
    327       3.7830     -0.00000
    328       3.7839     -0.00000
    329       4.0678     -0.00000
    330       4.0690     -0.00000
    331       4.0694     -0.00000
    332       4.0700     -0.00000
    333       4.1182     -0.00000
    334       4.1193     -0.00000
    335       4.2080     -0.00000
    336       4.2089     -0.00000
    337       4.2230     -0.00000
    338       4.2234     -0.00000
    339       4.4011     -0.00000
    340       4.4014     -0.00000
    341       4.4024     -0.00000
    342       4.4032     -0.00000
    343       4.4948     -0.00000
    344       4.4955     -0.00000
    345       4.4967     -0.00000
    346       4.4974     -0.00000
    347       4.4977     -0.00000
    348       4.5001     -0.00000
    349       4.5525     -0.00000
    350       4.5527     -0.00000
    351       4.5529     -0.00000
    352       4.5539     -0.00000
    353       4.5978     -0.00000
    354       4.5993     -0.00000
    355       4.8311     -0.00000
    356       4.8315     -0.00000
    357       4.8325     -0.00000
    358       4.8327     -0.00000
    359       4.9583     -0.00000
    360       4.9595     -0.00000
    361       4.9967     -0.00000
    362       4.9973     -0.00000
    363       4.9980     -0.00000
    364       4.9982     -0.00000
    365       5.0003     -0.00000
    366       5.0022     -0.00000
    367       5.1311     -0.00000
    368       5.1326     -0.00000
    369       5.1328     -0.00000
    370       5.1344     -0.00000
    371       5.1495     -0.00000
    372       5.1517     -0.00000
    373       5.3232     -0.00000
    374       5.3249     -0.00000
    375       5.3591     -0.00000
    376       5.3596     -0.00000
    377       5.3609     -0.00000
    378       5.3624     -0.00000
    379       5.4203     -0.00000
    380       5.4207     -0.00000
    381       5.4212     -0.00000
    382       5.4213     -0.00000
    383       5.6510     -0.00000
    384       5.6622     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.415  36.862  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002   0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.002   0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892   0.000   0.000  -0.648  -0.000
  0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23598.84771-33691.02768 24053.90281    57.05617   -51.55535   100.55820
  Hartree 30475.55732-24536.87795 29813.47761    36.27467   -47.06539    71.11406
  E(xc)   -2174.02738 -2177.22723 -2170.96672     0.07447    -0.00133     0.08010
  Local  -61499.61371 50721.37071-61205.28064   -90.70531    98.82665  -169.33536
  n-local  2964.69806  2972.06970  2982.62311     0.71857     0.16723     0.79634
  augment  -398.17468  -385.45042  -397.63285    -0.10978    -0.00539    -0.09524
  Kinetic  6764.82841  6814.15248  6612.10230    -3.28023    -0.37823    -3.12304
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.5332640    -20.6393792    -49.4233587      0.0285482     -0.0117982     -0.0049318
  in kB       -2.4543699     -9.1549347    -21.9225402      0.0126630     -0.0052333     -0.0021876
  external PRESSURE =     -11.1772816 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.185E-02 0.274E+02 0.165E+01   0.197E-02 -.273E+02 -.169E+01   -.194E-02 -.485E-01 0.662E-01   -.288E-05 -.445E-03 -.701E-04
   -.276E-02 -.162E+02 0.171E+01   0.372E-02 0.162E+02 -.167E+01   -.207E-02 0.547E-01 -.699E-01   0.717E-05 0.215E-03 0.138E-03
   -.481E-02 0.273E+02 0.155E+01   0.631E-02 -.272E+02 -.151E+01   -.235E-02 -.513E-01 -.713E-01   -.129E-03 -.195E-03 -.260E-04
   -.737E-02 -.166E+02 0.844E+00   0.740E-02 0.166E+02 -.875E+00   -.163E-02 0.594E-01 0.649E-01   -.834E-04 0.173E-03 0.821E-04
   0.140E+01 -.149E+03 -.365E+02   -.139E+01 0.147E+03 0.378E+02   -.190E-01 0.138E+01 -.132E+01   -.123E-03 -.479E-03 0.770E-04
   0.244E+01 0.164E+03 0.591E+02   -.244E+01 -.162E+03 -.604E+02   -.824E-02 -.134E+01 0.130E+01   -.171E-03 0.280E-02 -.114E-02
   0.198E+01 -.143E+03 0.647E+02   -.198E+01 0.142E+03 -.660E+02   -.139E-01 0.141E+01 0.130E+01   0.319E-03 0.727E-03 0.284E-03
   0.271E+01 0.167E+03 -.475E+02   -.268E+01 -.166E+03 0.488E+02   -.396E-01 -.140E+01 -.130E+01   -.419E-04 0.123E-02 0.272E-03
   0.260E+00 0.109E+03 0.631E+01   -.242E+00 -.109E+03 -.686E+01   -.245E-01 0.285E+00 0.545E+00   -.117E-03 0.110E-02 -.428E-03
   0.181E+00 -.101E+03 0.383E+01   -.156E+00 0.101E+03 -.328E+01   -.229E-01 -.279E+00 -.547E+00   -.825E-04 -.748E-03 -.252E-04
   0.369E+00 0.106E+03 0.178E+01   -.329E+00 -.107E+03 -.124E+01   -.506E-01 0.359E+00 -.533E+00   -.960E-04 0.619E-03 -.244E-03
   0.248E+00 -.103E+03 0.488E+01   -.229E+00 0.103E+03 -.544E+01   -.291E-01 -.314E+00 0.552E+00   -.393E-04 -.567E-03 0.124E-03
   -.302E-01 -.589E+02 0.333E+01   0.272E-01 0.588E+02 -.331E+01   0.121E-02 0.454E-01 0.221E-01   -.759E-04 0.206E-03 -.378E-03
   -.441E-01 0.711E+02 0.213E+01   0.327E-01 -.711E+02 -.215E+01   0.598E-02 -.289E-01 -.228E-01   -.649E-05 -.465E-03 0.527E-03
   -.446E-01 -.573E+02 0.340E+01   0.333E-01 0.572E+02 -.344E+01   0.643E-02 0.501E-01 -.146E-01   -.141E-03 -.425E-04 -.249E-04
   -.218E-01 0.718E+02 0.957E+00   0.168E-01 -.717E+02 -.909E+00   0.147E-02 -.625E-01 -.629E-02   -.263E-03 -.245E-03 -.590E-04
   -.784E-03 0.273E+02 -.790E+00   0.167E-02 -.272E+02 0.754E+00   -.300E-02 -.601E-01 0.660E-01   -.863E-05 -.230E-03 -.920E-04
   -.126E-01 -.144E+02 0.210E+00   0.131E-01 0.143E+02 -.171E+00   -.209E-02 0.560E-01 -.659E-01   -.221E-04 0.146E-03 0.208E-04
   -.257E-02 0.274E+02 -.138E+01   0.486E-02 -.273E+02 0.142E+01   -.350E-02 -.602E-01 -.664E-01   -.129E-04 -.215E-03 -.111E-03
   -.478E-02 -.146E+02 0.115E+01   0.726E-02 0.146E+02 -.118E+01   -.281E-02 0.641E-01 0.687E-01   -.889E-04 -.826E-05 0.156E-04
   0.258E+00 -.132E+03 -.574E+02   -.257E+00 0.131E+03 0.587E+02   -.112E-01 0.140E+01 -.128E+01   -.967E-04 -.234E-03 0.287E-03
   0.152E+01 0.150E+03 0.518E+02   -.151E+01 -.148E+03 -.531E+02   -.104E-01 -.140E+01 0.129E+01   0.986E-04 -.951E-05 0.292E-03
   0.167E+01 -.140E+03 0.393E+02   -.167E+01 0.139E+03 -.406E+02   0.473E-02 0.138E+01 0.128E+01   -.837E-04 0.201E-03 -.815E-04
   0.192E+01 0.152E+03 -.467E+02   -.193E+01 -.151E+03 0.480E+02   0.788E-02 -.139E+01 -.128E+01   0.104E-03 -.165E-03 -.235E-03
   0.194E+00 0.105E+03 -.774E-01   -.163E+00 -.105E+03 -.476E+00   -.333E-01 0.337E+00 0.552E+00   -.423E-04 0.835E-03 -.294E-04
   -.154E+00 -.895E+02 -.111E+01   0.170E+00 0.898E+02 0.168E+01   -.220E-01 -.333E+00 -.560E+00   -.118E-03 -.544E-03 0.108E-03
   0.224E+00 0.106E+03 -.565E+01   -.200E+00 -.107E+03 0.619E+01   -.302E-01 0.350E+00 -.543E+00   0.734E-04 0.699E-03 -.193E-03
   0.245E+00 -.915E+02 0.621E+01   -.205E+00 0.918E+02 -.676E+01   -.420E-01 -.333E+00 0.556E+00   -.801E-04 -.441E-03 0.184E-03
   -.711E-01 -.556E+02 -.169E+01   0.690E-01 0.555E+02 0.171E+01   0.199E-03 0.492E-01 0.197E-01   -.734E-04 0.129E-03 -.425E-03
   0.340E-02 0.687E+02 0.260E+00   -.713E-03 -.687E+02 -.289E+00   -.385E-02 -.573E-01 -.571E-02   -.315E-04 -.131E-03 0.205E-03
   -.831E-01 -.567E+02 -.273E+01   0.699E-01 0.567E+02 0.271E+01   0.696E-02 0.448E-01 -.167E-01   -.108E-03 -.131E-03 0.894E-04
   -.662E-01 0.691E+02 0.116E+01   0.497E-01 -.690E+02 -.111E+01   0.989E-02 -.743E-01 -.948E-02   -.431E-04 0.704E-04 0.282E-04
   0.134E-02 0.276E+02 -.963E+00   0.120E-02 -.275E+02 0.927E+00   -.325E-02 -.554E-01 0.757E-01   0.433E-04 -.302E-03 -.506E-04
   0.700E-03 -.160E+02 -.182E+01   0.170E-02 0.160E+02 0.186E+01   -.312E-02 0.640E-01 -.713E-01   0.150E-04 0.111E-03 0.299E-04
   -.214E-02 0.276E+02 -.718E-01   0.260E-02 -.275E+02 0.105E+00   -.231E-02 -.494E-01 -.740E-01   -.790E-04 -.260E-03 0.367E-04
   -.679E-02 -.154E+02 -.207E+01   0.813E-02 0.154E+02 0.204E+01   -.248E-02 0.544E-01 0.760E-01   -.191E-04 0.595E-04 -.355E-05
   0.187E+01 -.160E+03 -.602E+02   -.189E+01 0.158E+03 0.615E+02   0.183E-01 0.141E+01 -.128E+01   -.280E-04 0.155E-03 0.125E-03
   0.202E+01 0.162E+03 0.435E+02   -.203E+01 -.161E+03 -.447E+02   0.912E-02 -.138E+01 0.126E+01   -.178E-03 0.118E-02 -.653E-03
   0.238E+01 -.162E+03 0.505E+02   -.235E+01 0.161E+03 -.518E+02   -.198E-01 0.137E+01 0.128E+01   -.545E-04 0.119E-03 -.164E-03
   0.222E+01 0.159E+03 -.601E+02   -.220E+01 -.158E+03 0.614E+02   -.236E-01 -.142E+01 -.130E+01   -.691E-05 0.177E-03 0.532E-04
   0.330E+00 0.112E+03 -.377E+00   -.295E+00 -.112E+03 -.171E+00   -.360E-01 0.349E+00 0.534E+00   0.115E-03 0.699E-03 -.357E-04
   0.242E+00 -.995E+02 -.847E+01   -.204E+00 0.998E+02 0.902E+01   -.345E-01 -.340E+00 -.562E+00   0.474E-04 -.403E-03 0.230E-03
   0.310E+00 0.112E+03 -.219E+01   -.287E+00 -.113E+03 0.274E+01   -.260E-01 0.360E+00 -.544E+00   -.133E-03 0.748E-03 -.491E-04
   0.146E+00 -.962E+02 -.522E+01   -.122E+00 0.965E+02 0.466E+01   -.216E-01 -.330E+00 0.555E+00   0.838E-04 -.247E-03 0.407E-03
   -.531E-01 -.611E+02 -.223E+01   0.370E-01 0.610E+02 0.226E+01   0.837E-02 0.510E-01 0.231E-01   -.492E-05 0.274E-03 -.446E-04
   -.381E-01 0.712E+02 -.192E+01   0.253E-01 -.711E+02 0.189E+01   0.733E-02 -.745E-01 -.986E-03   0.133E-04 -.218E-03 0.252E-03
   -.101E-01 -.617E+02 -.155E+00   0.109E-01 0.616E+02 0.125E+00   -.776E-03 0.517E-01 -.269E-01   -.607E-04 0.185E-03 0.132E-03
   -.532E-02 0.704E+02 -.245E+01   0.485E-02 -.703E+02 0.249E+01   -.378E-03 -.789E-01 0.977E-02   -.665E-04 -.871E-04 -.154E-03
   -.564E-03 0.274E+02 0.166E+01   0.908E-03 -.273E+02 -.169E+01   -.186E-02 -.481E-01 0.642E-01   -.545E-06 -.107E-03 0.943E-04
   0.578E-02 -.163E+02 0.170E+01   -.318E-02 0.162E+02 -.167E+01   -.290E-02 0.562E-01 -.671E-01   -.831E-05 0.155E-03 0.244E-04
   0.570E-02 0.273E+02 0.155E+01   -.403E-02 -.273E+02 -.151E+01   -.244E-02 -.500E-01 -.723E-01   0.130E-03 -.237E-03 -.284E-04
   0.854E-02 -.166E+02 0.845E+00   -.729E-02 0.166E+02 -.878E+00   -.246E-02 0.591E-01 0.664E-01   0.798E-04 0.244E-03 0.120E-03
   0.346E+01 -.149E+03 -.367E+02   -.346E+01 0.148E+03 0.380E+02   -.960E-03 0.136E+01 -.126E+01   0.640E-03 0.192E-02 -.950E-03
   0.274E+01 0.164E+03 0.588E+02   -.274E+01 -.162E+03 -.601E+02   0.791E-02 -.133E+01 0.127E+01   0.259E-03 -.100E-02 0.111E-02
   0.276E+01 -.139E+03 0.654E+02   -.277E+01 0.138E+03 -.667E+02   0.278E-01 0.138E+01 0.131E+01   -.593E-03 -.153E-03 -.603E-03
   0.251E+01 0.167E+03 -.474E+02   -.251E+01 -.166E+03 0.487E+02   0.233E-01 -.137E+01 -.129E+01   0.913E-04 -.272E-05 -.161E-03
   0.329E+00 0.109E+03 0.632E+01   -.305E+00 -.109E+03 -.685E+01   -.212E-01 0.342E+00 0.527E+00   0.119E-03 0.413E-03 0.277E-03
   0.384E+00 -.101E+03 0.381E+01   -.355E+00 0.101E+03 -.326E+01   -.213E-01 -.350E+00 -.536E+00   0.158E-03 -.366E-03 -.288E-03
   0.403E+00 0.106E+03 0.191E+01   -.363E+00 -.107E+03 -.138E+01   -.262E-01 0.363E+00 -.520E+00   0.111E-03 0.754E-03 -.224E-03
   0.287E+00 -.103E+03 0.492E+01   -.261E+00 0.103E+03 -.546E+01   -.175E-01 -.306E+00 0.534E+00   0.542E-04 -.555E-03 0.160E-03
   0.108E-01 -.590E+02 0.341E+01   -.199E-01 0.589E+02 -.338E+01   0.422E-02 0.800E-01 -.622E-02   0.721E-04 0.299E-04 -.153E-03
   -.786E-01 0.712E+02 0.205E+01   0.598E-01 -.711E+02 -.209E+01   0.920E-02 -.571E-01 0.204E-02   -.786E-05 0.199E-04 0.199E-06
   -.528E-02 -.573E+02 0.343E+01   -.585E-02 0.572E+02 -.347E+01   0.553E-02 0.643E-01 -.117E-01   0.152E-03 0.155E-03 0.561E-04
   -.331E-01 0.718E+02 0.935E+00   0.260E-01 -.717E+02 -.894E+00   0.102E-02 -.624E-01 0.514E-03   0.273E-03 -.172E-03 0.145E-03
   0.183E-02 0.273E+02 -.791E+00   -.141E-02 -.273E+02 0.754E+00   -.207E-02 -.606E-01 0.673E-01   0.651E-05 -.303E-03 -.658E-04
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 -----------------------------------------------------------------------------------------------
   0.456E+03 0.179E+00 -.773E+00   0.327E-12 -.129E-11 0.256E-12   -.456E+03 -.359E-01 0.828E+00   0.471E-01 0.153E-01 0.232E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001750     -0.001767      0.029716
      0.00000     12.39458      3.05075        -0.001039      0.012883     -0.030097
      1.93346     10.46111      5.78509        -0.000918     -0.012980     -0.037557
      1.93346     12.39458      1.68358        -0.001623      0.015938      0.033316
      0.02709     18.24235      4.40788        -0.011559     -0.009298     -0.004343
      0.02128      4.61047      3.05647        -0.014126      0.021768     -0.016094
      1.96010     18.24421      5.79545        -0.015478      0.015631     -0.012020
      1.95535      4.61018      1.67000        -0.016885     -0.011667      0.017648
     -0.00632      6.58900      4.40288        -0.006580     -0.008685     -0.007211
     -0.00107     16.26339      3.06177         0.002464      0.025239      0.008170
      1.92703      6.58849      5.79549        -0.010586      0.016248      0.005523
      1.93228     16.26668      1.66955        -0.009907     -0.009912      0.001128
      0.00000     14.32804      4.41792        -0.001724     -0.032806      0.040463
      0.00000      8.52765      3.05075        -0.005354      0.039857     -0.048264
      1.93346     14.32804      5.78509        -0.004950     -0.027714     -0.051153
      1.93346      8.52765      1.68358        -0.003704      0.029226      0.041670
      0.00000     10.46111      9.88659        -0.002054     -0.014156      0.029612
      0.00000     12.39458      8.51942        -0.001591      0.013066     -0.027260
      1.93346     10.46111     11.25376        -0.001151     -0.016320     -0.028369
      1.93346     12.39458      7.15225        -0.000353      0.016780      0.035072
      0.02113     18.23946      9.87528        -0.009422      0.006532      0.006634
      0.02725      4.61278      8.52678        -0.008030     -0.003291     -0.001468
      1.95378     18.23874     11.26236         0.001145      0.008644     -0.013102
      1.95861      4.61164      7.13780        -0.004145     -0.001982      0.026270
     -0.00097      6.58743      9.87276        -0.002237      0.015017     -0.001891
     -0.00202     16.26423      8.53031        -0.005671     -0.000727      0.005543
      1.93230      6.58840     11.26527        -0.005837      0.005774     -0.003728
      1.93057     16.26768      7.13764        -0.001910     -0.022915      0.009354
      0.00000     14.32804      9.88659        -0.001903     -0.036120      0.042331
      0.00000      8.52765      8.51942        -0.001118      0.018029     -0.035313
      1.93346     14.32804     11.25376        -0.006332     -0.034880     -0.038651
      1.93346      8.52765      7.15225        -0.006584      0.028700      0.035448
      0.00000     10.46111     15.35526        -0.000601     -0.012864      0.039313
      0.00000     12.39458     13.98809        -0.000639      0.017341     -0.033863
      1.93346     10.46111      0.31642        -0.001859     -0.006578     -0.040716
      1.93346     12.39458     12.62092        -0.001086      0.012367      0.037902
      0.02395     18.24228     15.34226        -0.005065      0.003920      0.018114
      0.02659      4.61574     13.99778        -0.003413     -0.008261     -0.029800
      1.95695     18.24348      0.32512         0.003688     -0.001573     -0.012534
      1.95998      4.61227     12.60854        -0.007520     -0.007758      0.009552
     -0.00411      6.58880     15.34602        -0.001572      0.018339     -0.014597
     -0.00530     16.26594     14.00066         0.003176     -0.014812     -0.006100
      1.92931      6.58734      0.33023        -0.002248      0.023358      0.000698
      1.92806     16.26509     12.60941         0.002391     -0.011255     -0.004229
      0.00000     14.32804     15.35526        -0.007670     -0.031264      0.053325
      0.00000      8.52765     13.98809        -0.005351      0.020684     -0.033468
      1.93346     14.32804      0.31642         0.000040     -0.024045     -0.056910
      1.93346      8.52765     12.62092        -0.000842      0.016388      0.049163
      3.86693     10.46111      4.41792        -0.001453     -0.002782      0.031857
      3.86693     12.39458      3.05075        -0.000243      0.013897     -0.032198
      5.80039     10.46111      5.78509        -0.000575     -0.012243     -0.036313
      5.80039     12.39458      1.68358        -0.001064      0.015795      0.032462
      3.89179     18.24129      4.40690         0.004695      0.007162      0.017456
      3.88572      4.61118      3.05809         0.011082     -0.005191     -0.016932
      5.82435     18.24433      5.79397         0.020351     -0.009827     -0.024872
      5.81885      4.60915      1.67164         0.021548      0.009380      0.012065
      3.85827      6.58636      4.40319         0.003168      0.029981     -0.011608
      3.86450     16.26683      3.06163         0.007533     -0.025231      0.010266
      5.79257      6.58887      5.79235         0.014253      0.015417      0.018223
      5.79838     16.26645      1.67145         0.008798     -0.002461     -0.012436
      3.86693     14.32804      4.41792        -0.004707     -0.014867      0.031197
      3.86693      8.52765      3.05075        -0.009557      0.026827     -0.040498
      5.80039     14.32804      5.78509        -0.005380     -0.022095     -0.048408
      5.80039      8.52765      1.68358        -0.005725      0.028226      0.040995
      3.86693     10.46111      9.88659        -0.001584     -0.015277      0.030625
      3.86693     12.39458      8.51942        -0.001621      0.013040     -0.027034
      5.80039     10.46111     11.25376        -0.000878     -0.015580     -0.028674
      5.80039     12.39458      7.15225        -0.000496      0.016270      0.034341
      3.88674     18.23843      9.87517         0.006981     -0.004183      0.016343
      3.89224      4.61249      8.52520         0.010714     -0.014265     -0.007915
      5.82050     18.24086     11.26114        -0.000901     -0.001907     -0.012561
      5.82682      4.61447      7.13957        -0.005045      0.007593      0.026747
      3.86421      6.58622      9.87163         0.005866      0.023725      0.001686
      3.86270     16.26504      8.52900         0.006583     -0.016083      0.018880
      5.79804      6.58790     11.26429         0.002925      0.007321      0.000749
      5.79751     16.26676      7.14014         0.007330     -0.001370     -0.006176
      3.86693     14.32804      9.88659        -0.006037     -0.028117      0.035530
      3.86693      8.52765      8.51942        -0.002512      0.017281     -0.034168
      5.80039     14.32804     11.25376        -0.007006     -0.025366     -0.039495
      5.80039      8.52765      7.15225        -0.010500      0.019692      0.027593
      3.86693     10.46111     15.35526        -0.000009     -0.013669      0.039881
      3.86693     12.39458     13.98809        -0.000559      0.017729     -0.034292
      5.80039     10.46111      0.31642        -0.002263     -0.005560     -0.039372
      5.80039     12.39458     12.62092        -0.001292      0.012897      0.039357
      3.88938     18.24207     15.34394         0.013215      0.011667      0.014062
      3.89170      4.61496     13.99707         0.005530     -0.009474     -0.023966
      5.82532     18.24276      0.32408        -0.001059     -0.009445     -0.013717
      5.82643      4.61309     12.61096        -0.003557      0.005521      0.008267
      3.86183      6.58774     15.34521         0.002108      0.027403     -0.016034
      3.86173     16.26638     14.00061         0.005361     -0.016147     -0.001888
      5.79512      6.58816      0.32924         0.006167      0.000404      0.010990
      5.79485     16.26705     12.60809         0.003066     -0.013737      0.004783
      3.86693     14.32804     15.35526        -0.006787     -0.030939      0.050198
      3.86693      8.52765     13.98809        -0.007831      0.018839     -0.032168
      5.80039     14.32804      0.31642        -0.004329     -0.019524     -0.051803
      5.80039      8.52765     12.62092        -0.003811      0.010609      0.044471
      7.32742     24.94227      8.62139         0.037981      0.000584     -0.014049
      0.10187      3.30826      4.13378         0.006673     -0.026081      0.009059
      2.03589      3.30642      0.59387        -0.013556     -0.005194     -0.024362
      0.10037      3.31004      9.60546        -0.008430      0.000522      0.016566
      2.03336      3.30818      6.06097         0.001125     -0.006784     -0.021934
      0.10161      3.31002     15.07261         0.029632     -0.003269      0.001065
      2.03591      3.30678     11.53332         0.021210      0.007617      0.009700
      3.96664      3.30682      4.13229        -0.008813     -0.006796      0.058274
      5.89908      3.30563      0.59523         0.014727      0.002496     -0.006497
      3.96994      3.30814      9.60153         0.018614      0.002236      0.005522
      5.90395      3.30652      6.06830         0.006630     -0.000370     -0.045110
      3.96808      3.30842     15.07079         0.017522     -0.001114      0.003401
      5.90064      3.30717     11.53607         0.031047      0.015009      0.000336
      0.10387     19.54351      3.32694         0.005555     -0.001343      0.017945
      2.03661     19.54896      6.87133         0.011740     -0.009188      0.000785
      0.09796     19.54465      8.79956         0.010648     -0.004425     -0.002087
      2.03459     19.54381     12.33709         0.022653     -0.002388     -0.000866
      0.09955     19.54414     14.26323         0.022478      0.000495     -0.000292
      2.03405     19.54518      1.40364         0.021966      0.001112     -0.011557
      3.96797     19.54487      3.33074         0.021525     -0.000411     -0.017598
      5.90102     19.55266      6.86632         0.010298     -0.005798      0.013660
      3.97078     19.54273      8.79989        -0.005584      0.008962     -0.028330
      5.89796     19.55018     12.33213         0.029369     -0.009295     -0.001877
      3.96731     19.54560     14.26665         0.023801     -0.006622     -0.001174
      5.90173     19.54804      1.39871         0.030380     -0.008042      0.002901
      7.07602      3.22836      4.78057        -0.003771      0.000676      0.019298
      1.27756      3.23195     -0.05738         0.008015     -0.004842      0.004497
      7.07565      3.24004     10.25690         0.012797     -0.009672     -0.006589
      1.27131      3.23142      5.41434         0.027254      0.001305     -0.003308
      7.07748      3.23710     15.72217        -0.022604     -0.014495      0.023918
      1.27674      3.23130     10.88479        -0.008041     -0.003859     -0.017236
      3.21092      3.23707      4.78805         0.014118     -0.018043     -0.015812
      5.14288      3.23301     -0.05750        -0.014885     -0.011691     -0.014206
      3.21268      3.23378     10.25247        -0.015521     -0.008934      0.009451
      5.15007      3.23690      5.41300        -0.023163     -0.017910     -0.002116
      3.20896      3.23376     15.71959        -0.005673     -0.009375      0.018878
      5.14432      3.23694     10.88394        -0.020637     -0.013582     -0.019464
      7.07651     19.61874      2.68104        -0.007954      0.007991     -0.021423
      1.27580     19.62764      7.51783         0.007755      0.003398      0.011212
      7.07688     19.61501      8.14531        -0.009606      0.011378     -0.006804
      1.27736     19.61899     12.98773        -0.019460      0.008754      0.017199
      7.07598     19.61591     13.61251        -0.018554      0.014623     -0.018725
      1.27313     19.61995      2.05074        -0.003251      0.005673      0.026169
      3.21138     19.61450      2.67774        -0.014138      0.017218     -0.008973
      5.14554     19.61922      7.52051        -0.015835      0.011416      0.016156
      3.21315     19.61990      8.14830        -0.001158      0.010500      0.004329
      5.14256     19.62085     12.98513        -0.022055      0.014890      0.022857
      3.21071     19.61694     13.61465        -0.019297      0.010072     -0.017605
      5.14671     19.61566      2.05209        -0.036863      0.023483      0.025834
      6.60975     27.03184     10.37022         0.030995     -0.010126      0.041357
      5.48918     26.19357     11.47042        -0.010663      0.012509     -0.012535
      7.24241     26.19281     11.81306        -0.011971     -0.005298      0.044458
      7.05711     23.48167     11.70990        -0.004799      0.001808      0.050114
      5.32179     23.76209     11.39258        -0.011334     -0.013378     -0.016085
      6.30294     22.85076     10.22083         0.035530     -0.002569      0.034195
      6.34918     27.15997      7.19462         0.015231     -0.019502     -0.049075
      6.57392     26.42717      5.58238        -0.018474      0.011300     -0.052265
      4.96358     26.41640      6.35582         0.005605      0.010811      0.018645
      4.80047     23.94139      6.27691        -0.011462     -0.011981      0.014802
      6.39815     23.76894      5.49716        -0.017933     -0.005881     -0.059263
      6.07320     22.97009      7.05906         0.015998      0.024976     -0.052642
      0.46344     26.16086      8.59298        -0.016637     -0.035667     -0.004963
      0.30243     23.62818      8.50440        -0.015154      0.030997     -0.002837
      6.62969     24.93278     10.20404         0.025388     -0.025096      0.003575
      6.36092     25.05383      7.19229         0.038784     -0.020617      0.044779
      6.48956     26.13886     11.00195        -0.022180     -0.037310     -0.052427
      6.31785     23.70387     10.91537        -0.022752      0.058150     -0.055863
      6.04872     26.31898      6.55116        -0.029941     -0.040883      0.041590
      5.88773     23.88351      6.47281        -0.001905      0.047435      0.059695
 -----------------------------------------------------------------------------------
    total drift:                               -0.011195      0.158522      0.056586


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7029745374 eV

  energy  without entropy=     -902.7925972952  energy(sigma->0) =     -902.73284879
 
 d Force = 0.1947988E-02[ 0.161E-02, 0.228E-02]  d Energy = 0.1948923E-02-0.935E-06
 d Force =-0.3659709E+01[-0.366E+01,-0.366E+01]  d Ewald  =-0.3659710E+01 0.952E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001949  1 .order   -0.001948   -0.002284   -0.001612
  (g-gl).g = 0.955E-02      g.g   = 0.957E-02  gl.gl    = 0.639E-02
 g(Force)  = 0.957E-02   g(Stress)= 0.000E+00 ortho     = 0.394E-04
 gamma     =   1.49404
 trial     =   0.23712
 opt step  =   0.80557  (harmonic =   0.80557) maximal distance =0.01275492
 next E    =  -902.704906   (d E  =  -0.00388)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   99(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.1092011E-02  (-0.1261706E+00)
 number of electron     595.9999841 magnetization 
 augmentation part       -4.7238022 magnetization 

  free energy =  -0.902701880029E+03  energy without entropy=  -0.902789748968E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   99(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3345232E-02  (-0.3693672E-02)
 number of electron     595.9999841 magnetization 
 augmentation part       -4.7239267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8548
  0.8548

  free energy =  -0.902705225261E+03  energy without entropy=  -0.902796866783E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   99(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.5711581E-04  (-0.1247599E-03)
 number of electron     595.9999841 magnetization 
 augmentation part       -4.7260244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7678
  0.8406  0.6949

  free energy =  -0.902705168145E+03  energy without entropy=  -0.902790571865E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   99(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.9895651E-04  (-0.6033994E-04)
 number of electron     595.9999841 magnetization 
 augmentation part       -4.7228160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1545
  2.1223  1.0050  0.3361

  free energy =  -0.902705069189E+03  energy without entropy=  -0.902797403185E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   99(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1018927E-03  (-0.4934766E-04)
 number of electron     595.9999841 magnetization 
 augmentation part       -4.7238385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1007
  2.3118  0.8786  0.8786  0.3338

  free energy =  -0.902704967296E+03  energy without entropy=  -0.902794214284E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   99(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1244589E-04  (-0.1850446E-04)
 number of electron     595.9999841 magnetization 
 augmentation part       -4.7250051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0710
  2.3805  0.8877  0.8877  0.8660  0.3333

  free energy =  -0.902704979742E+03  energy without entropy=  -0.902794311032E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   99(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.6281291E-05  (-0.5619782E-05)
 number of electron     595.9999841 magnetization 
 augmentation part       -4.7250051 magnetization 

  free energy =  -0.902704973460E+03  energy without entropy=  -0.902794404448E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6418       2 -87.6415       3 -87.6431       4 -87.6436       5 -88.0233
       6 -88.0238       7 -88.0214       8 -88.0205       9 -87.6279      10 -87.6274
      11 -87.6312      12 -87.6288      13 -87.6498      14 -87.6496      15 -87.6526
      16 -87.6530      17 -87.6438      18 -87.6430      19 -87.6437      20 -87.6443
      21 -88.0151      22 -88.0210      23 -88.0163      24 -88.0213      25 -87.6262
      26 -87.6266      27 -87.6266      28 -87.6285      29 -87.6518      30 -87.6522
      31 -87.6519      32 -87.6535      33 -87.6429      34 -87.6431      35 -87.6437
      36 -87.6429      37 -88.0199      38 -88.0176      39 -88.0203      40 -88.0193
      41 -87.6296      42 -87.6275      43 -87.6288      44 -87.6261      45 -87.6519
      46 -87.6532      47 -87.6515      48 -87.6537      49 -87.6436      50 -87.6433
      51 -87.6430      52 -87.6431      53 -88.0196      54 -88.0207      55 -88.0240
      56 -88.0215      57 -87.6314      58 -87.6303      59 -87.6311      60 -87.6300
      61 -87.6531      62 -87.6533      63 -87.6539      64 -87.6539      65 -87.6437
      66 -87.6434      67 -87.6439      68 -87.6444      69 -88.0169      70 -88.0204
      71 -88.0167      72 -88.0185      73 -87.6267      74 -87.6264      75 -87.6280
      76 -87.6308      77 -87.6529      78 -87.6514      79 -87.6545      80 -87.6545
      81 -87.6432      82 -87.6432      83 -87.6438      84 -87.6440      85 -88.0192
      86 -88.0189      87 -88.0189      88 -88.0167      89 -87.6295      90 -87.6267
      91 -87.6304      92 -87.6289      93 -87.6512      94 -87.6535      95 -87.6519
      96 -87.6545      97 -86.2369      98 -74.8254      99 -74.8178     100 -74.8242
     101 -74.8125     102 -74.8183     103 -74.8173     104 -74.8144     105 -74.8166
     106 -74.8234     107 -74.8195     108 -74.8213     109 -74.8212     110 -74.8281
     111 -74.8159     112 -74.8161     113 -74.8158     114 -74.8259     115 -74.8132
     116 -74.8217     117 -74.8283     118 -74.8201     119 -74.8227     120 -74.8202
     121 -74.8174     122 -38.2377     123 -38.2087     124 -38.2236     125 -38.2054
     126 -38.2220     127 -38.2068     128 -38.2130     129 -38.1968     130 -38.2259
     131 -38.2303     132 -38.2262     133 -38.2124     134 -38.2211     135 -38.2046
     136 -38.2229     137 -38.2017     138 -38.2188     139 -38.1874     140 -38.2117
     141 -38.2188     142 -38.2143     143 -38.2058     144 -38.2138     145 -38.2081
     146 -35.0148     147 -34.7719     148 -34.6770     149 -34.6684     150 -34.7689
     151 -35.0027     152 -35.0316     153 -34.7080     154 -34.7534     155 -34.7464
     156 -34.7003     157 -35.0239     158 -33.4417     159 -33.4346     160 -66.0035
     161 -66.0081     162 -52.1238     163 -52.1193     164 -52.1173     165 -52.1123
 
 
 
 E-fermi :   2.2536     XC(G=0):  -6.8067     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4992      2.00000
      2     -19.4987      2.00000
      3     -19.4699      2.00000
      4     -19.4693      2.00000
      5     -19.4681      2.00000
      6     -19.4678      2.00000
      7     -19.0211      2.00000
      8     -19.0203      2.00000
      9     -19.0185      2.00000
     10     -19.0180      2.00000
     11     -19.0175      2.00000
     12     -19.0151      2.00000
     13     -19.0142      2.00000
     14     -19.0138      2.00000
     15     -19.0109      2.00000
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    212      -1.8867      2.00000
    213      -1.8848      2.00000
    214      -1.8836      2.00000
    215      -1.8831      2.00000
    216      -1.7259      2.00000
    217      -1.7254      2.00000
    218      -1.7226      2.00000
    219      -1.7224      2.00000
    220      -1.6643      2.00000
    221      -1.6635      2.00000
    222      -1.6342      2.00000
    223      -1.6340      2.00000
    224      -1.6330      2.00000
    225      -1.6324      2.00000
    226      -1.6146      2.00000
    227      -1.6127      2.00000
    228      -1.5185      2.00000
    229      -1.5180      2.00000
    230      -1.5173      2.00000
    231      -1.5169      2.00000
    232      -1.4380      2.00000
    233      -1.3767      2.00000
    234      -1.3089      2.00000
    235      -1.3078      2.00000
    236      -1.2045      2.00000
    237      -1.2035      2.00000
    238      -1.2033      2.00000
    239      -1.2023      2.00000
    240      -1.1347      2.00000
    241      -1.1332      2.00000
    242      -1.0284      2.00000
    243      -1.0264      2.00000
    244      -1.0198      2.00000
    245      -1.0182      2.00000
    246      -0.9878      2.00000
    247      -0.9861      2.00000
    248      -0.9717      2.00000
    249      -0.9711      2.00000
    250      -0.9689      2.00000
    251      -0.9681      2.00000
    252      -0.8670      2.00000
    253      -0.6362      2.00000
    254      -0.6343      2.00000
    255      -0.5779      2.00000
    256      -0.5777      2.00000
    257      -0.5776      2.00000
    258      -0.5772      2.00000
    259      -0.5249      2.00000
    260      -0.5241      2.00000
    261      -0.5232      2.00000
    262      -0.5223      2.00000
    263      -0.5102      2.00000
    264      -0.5095      2.00000
    265      -0.5090      2.00000
    266      -0.5087      2.00000
    267      -0.3832      2.00000
    268      -0.3819      2.00000
    269      -0.2589      2.00000
    270      -0.2579      2.00000
    271      -0.2569      2.00000
    272      -0.2568      2.00000
    273      -0.1618      2.00000
    274      -0.1614      2.00000
    275      -0.0962      2.00000
    276      -0.0939      2.00000
    277      -0.0682      2.00000
    278      -0.0676      2.00000
    279       0.0226      2.00000
    280       0.0233      2.00000
    281       0.0237      2.00000
    282       0.0269      2.00000
    283       0.1007      2.00000
    284       0.1019      2.00000
    285       0.1029      2.00000
    286       0.1048      2.00000
    287       0.4283      2.00000
    288       0.4287      2.00000
    289       0.4295      2.00000
    290       0.4304      2.00000
    291       0.5997      2.00000
    292       0.6000      2.00000
    293       0.6002      2.00000
    294       0.6009      2.00000
    295       0.6498      2.00000
    296       0.6513      2.00000
    297       1.7145      2.00092
    298       2.0911      1.98644
    299       2.4980     -0.07091
    300       2.5002     -0.07090
    301       2.7631     -0.00187
    302       2.7640     -0.00183
    303       3.0147     -0.00000
    304       3.0167     -0.00000
    305       3.3141     -0.00000
    306       3.3164     -0.00000
    307       3.3208     -0.00000
    308       3.3216     -0.00000
    309       3.3220     -0.00000
    310       3.3226     -0.00000
    311       3.4202     -0.00000
    312       3.4210     -0.00000
    313       3.4215     -0.00000
    314       3.4220     -0.00000
    315       3.6436     -0.00000
    316       3.6459     -0.00000
    317       3.6666     -0.00000
    318       3.6668     -0.00000
    319       3.6673     -0.00000
    320       3.6685     -0.00000
    321       3.6981     -0.00000
    322       3.6987     -0.00000
    323       3.7008     -0.00000
    324       3.7033     -0.00000
    325       3.7803     -0.00000
    326       3.7811     -0.00000
    327       3.7816     -0.00000
    328       3.7833     -0.00000
    329       4.0660     -0.00000
    330       4.0675     -0.00000
    331       4.0681     -0.00000
    332       4.0691     -0.00000
    333       4.1170     -0.00000
    334       4.1178     -0.00000
    335       4.2073     -0.00000
    336       4.2080     -0.00000
    337       4.2229     -0.00000
    338       4.2234     -0.00000
    339       4.4005     -0.00000
    340       4.4012     -0.00000
    341       4.4022     -0.00000
    342       4.4028     -0.00000
    343       4.4948     -0.00000
    344       4.4956     -0.00000
    345       4.4971     -0.00000
    346       4.4976     -0.00000
    347       4.4983     -0.00000
    348       4.5007     -0.00000
    349       4.5517     -0.00000
    350       4.5523     -0.00000
    351       4.5524     -0.00000
    352       4.5533     -0.00000
    353       4.5958     -0.00000
    354       4.5984     -0.00000
    355       4.8297     -0.00000
    356       4.8301     -0.00000
    357       4.8310     -0.00000
    358       4.8312     -0.00000
    359       4.9581     -0.00000
    360       4.9594     -0.00000
    361       4.9967     -0.00000
    362       4.9973     -0.00000
    363       4.9983     -0.00000
    364       4.9985     -0.00000
    365       5.0010     -0.00000
    366       5.0028     -0.00000
    367       5.1304     -0.00000
    368       5.1324     -0.00000
    369       5.1338     -0.00000
    370       5.1350     -0.00000
    371       5.1496     -0.00000
    372       5.1538     -0.00000
    373       5.3209     -0.00000
    374       5.3237     -0.00000
    375       5.3602     -0.00000
    376       5.3615     -0.00000
    377       5.3624     -0.00000
    378       5.3635     -0.00000
    379       5.4200     -0.00000
    380       5.4201     -0.00000
    381       5.4208     -0.00000
    382       5.4214     -0.00000
    383       5.6505     -0.00000
    384       5.6556     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.415  36.862  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003   0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23612.75106-33703.71505 24061.42309    57.22309   -53.40450   100.10883
  Hartree 30485.74739-24546.46336 29821.39917    36.39460   -48.05129    71.11566
  E(xc)   -2174.00118 -2177.19483 -2170.94460     0.07305    -0.01336     0.08095
  Local  -61523.13396 50743.45348-61221.32073   -90.99725   101.22115  -168.94980
  n-local  2965.10221  2971.78399  2982.73790     0.72558     0.25983     0.76273
  augment  -398.24853  -385.45801  -397.63411    -0.10652     0.01144    -0.09399
  Kinetic  6763.88156  6814.48045  6612.44105    -3.23073    -0.05965    -3.09030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.5504522    -20.7623146    -49.5472135      0.0818070     -0.0363757     -0.0659136
  in kB       -2.4619940     -9.2094647    -21.9774780      0.0362868     -0.0161350     -0.0292371
  external PRESSURE =     -11.2163122 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.355E-02 0.273E+02 0.165E+01   0.409E-02 -.273E+02 -.169E+01   -.219E-02 -.463E-01 0.689E-01   -.130E-05 -.347E-03 -.622E-04
   -.478E-02 -.162E+02 0.171E+01   0.545E-02 0.162E+02 -.166E+01   -.184E-02 0.544E-01 -.720E-01   0.906E-06 -.789E-04 0.158E-03
   -.127E-01 0.273E+02 0.154E+01   0.137E-01 -.272E+02 -.150E+01   -.202E-02 -.506E-01 -.716E-01   -.166E-03 0.150E-04 -.118E-03
   -.116E-01 -.166E+02 0.848E+00   0.113E-01 0.166E+02 -.880E+00   -.142E-02 0.594E-01 0.655E-01   -.103E-03 -.997E-04 0.198E-03
   0.141E+01 -.149E+03 -.367E+02   -.140E+01 0.148E+03 0.380E+02   -.209E-01 0.137E+01 -.132E+01   0.145E-03 -.229E-02 -.457E-03
   0.250E+01 0.164E+03 0.592E+02   -.251E+01 -.163E+03 -.605E+02   -.471E-02 -.138E+01 0.135E+01   0.343E-03 0.380E-02 0.174E-03
   0.198E+01 -.143E+03 0.647E+02   -.199E+01 0.142E+03 -.661E+02   -.158E-01 0.139E+01 0.130E+01   0.416E-03 -.146E-02 -.597E-04
   0.272E+01 0.167E+03 -.474E+02   -.269E+01 -.166E+03 0.487E+02   -.387E-01 -.142E+01 -.132E+01   0.129E-03 0.305E-02 -.257E-04
   0.267E+00 0.109E+03 0.625E+01   -.250E+00 -.109E+03 -.682E+01   -.176E-01 0.247E+00 0.554E+00   -.651E-04 0.327E-02 -.607E-03
   0.195E+00 -.101E+03 0.380E+01   -.169E+00 0.101E+03 -.324E+01   -.232E-01 -.246E+00 -.545E+00   -.384E-04 -.278E-02 -.205E-03
   0.361E+00 0.107E+03 0.174E+01   -.319E+00 -.107E+03 -.120E+01   -.552E-01 0.341E+00 -.527E+00   -.251E-04 0.248E-02 -.416E-03
   0.254E+00 -.103E+03 0.491E+01   -.231E+00 0.104E+03 -.546E+01   -.290E-01 -.290E+00 0.541E+00   0.267E-04 -.236E-02 0.118E-03
   -.393E-01 -.589E+02 0.325E+01   0.362E-01 0.588E+02 -.324E+01   0.160E-02 0.270E-01 0.393E-01   -.756E-04 -.712E-03 -.675E-03
   -.519E-01 0.711E+02 0.223E+01   0.393E-01 -.710E+02 -.224E+01   0.696E-02 -.103E-02 -.463E-01   -.206E-04 0.316E-03 0.817E-03
   -.506E-01 -.574E+02 0.341E+01   0.401E-01 0.573E+02 -.344E+01   0.675E-02 0.465E-01 -.194E-01   -.137E-03 -.111E-02 -.644E-04
   -.340E-01 0.718E+02 0.934E+00   0.305E-01 -.717E+02 -.892E+00   0.783E-03 -.565E-01 0.135E-02   -.284E-03 0.586E-03 -.900E-04
   -.242E-02 0.273E+02 -.797E+00   0.297E-02 -.272E+02 0.759E+00   -.273E-02 -.613E-01 0.666E-01   -.148E-04 0.558E-05 -.128E-03
   -.151E-01 -.144E+02 0.202E+00   0.157E-01 0.144E+02 -.160E+00   -.209E-02 0.538E-01 -.675E-01   -.263E-04 -.157E-03 -.315E-04
   -.231E-02 0.274E+02 -.139E+01   0.497E-02 -.273E+02 0.143E+01   -.389E-02 -.614E-01 -.670E-01   -.499E-05 0.156E-04 -.228E-03
   -.931E-02 -.147E+02 0.114E+01   0.115E-01 0.146E+02 -.117E+01   -.258E-02 0.644E-01 0.689E-01   -.105E-03 -.401E-03 0.437E-04
   0.227E+00 -.132E+03 -.575E+02   -.228E+00 0.131E+03 0.588E+02   -.664E-02 0.138E+01 -.129E+01   0.709E-04 -.234E-02 0.253E-04
   0.151E+01 0.150E+03 0.518E+02   -.150E+01 -.148E+03 -.531E+02   -.178E-01 -.140E+01 0.131E+01   0.242E-03 0.221E-02 0.161E-03
   0.162E+01 -.140E+03 0.393E+02   -.163E+01 0.139E+03 -.406E+02   0.254E-02 0.136E+01 0.127E+01   0.208E-04 -.204E-02 0.182E-03
   0.184E+01 0.152E+03 -.467E+02   -.186E+01 -.151E+03 0.480E+02   0.916E-02 -.139E+01 -.130E+01   -.237E-04 0.209E-02 -.137E-03
   0.197E+00 0.105E+03 -.928E-01   -.166E+00 -.105E+03 -.465E+00   -.318E-01 0.313E+00 0.548E+00   0.410E-05 0.285E-02 -.621E-04
   -.147E+00 -.895E+02 -.108E+01   0.164E+00 0.899E+02 0.166E+01   -.186E-01 -.312E+00 -.555E+00   -.896E-04 -.267E-02 0.204E-03
   0.248E+00 0.106E+03 -.570E+01   -.219E+00 -.107E+03 0.624E+01   -.348E-01 0.331E+00 -.532E+00   0.185E-03 0.251E-02 -.234E-03
   0.261E+00 -.917E+02 0.624E+01   -.218E+00 0.920E+02 -.679E+01   -.432E-01 -.311E+00 0.545E+00   -.103E-04 -.241E-02 0.229E-03
   -.820E-01 -.556E+02 -.175E+01   0.792E-01 0.555E+02 0.176E+01   0.103E-02 0.375E-01 0.312E-01   -.103E-03 -.853E-03 -.621E-03
   0.146E-02 0.687E+02 0.289E+00   0.220E-02 -.687E+02 -.310E+00   -.398E-02 -.462E-01 -.174E-01   -.102E-04 0.755E-03 0.304E-03
   -.862E-01 -.568E+02 -.270E+01   0.735E-01 0.567E+02 0.268E+01   0.674E-02 0.490E-01 -.178E-01   -.109E-03 -.122E-02 0.169E-03
   -.710E-01 0.691E+02 0.113E+01   0.561E-01 -.690E+02 -.109E+01   0.101E-01 -.734E-01 -.742E-02   -.243E-04 0.111E-02 -.161E-05
   0.240E-02 0.276E+02 -.955E+00   0.150E-03 -.275E+02 0.915E+00   -.332E-02 -.533E-01 0.775E-01   0.450E-04 -.154E-03 0.213E-04
   0.147E-03 -.160E+02 -.181E+01   0.205E-02 0.160E+02 0.185E+01   -.306E-02 0.644E-01 -.725E-01   0.810E-05 -.137E-03 0.124E-04
   -.598E-02 0.276E+02 -.657E-01   0.588E-02 -.275E+02 0.100E+00   -.198E-02 -.492E-01 -.745E-01   -.943E-04 -.117E-03 0.646E-04
   -.717E-02 -.154E+02 -.206E+01   0.815E-02 0.154E+02 0.202E+01   -.227E-02 0.532E-01 0.770E-01   -.151E-04 -.200E-03 0.281E-04
   0.177E+01 -.160E+03 -.602E+02   -.180E+01 0.158E+03 0.615E+02   0.178E-01 0.139E+01 -.129E+01   0.592E-04 -.208E-02 0.632E-03
   0.198E+01 0.162E+03 0.434E+02   -.199E+01 -.161E+03 -.447E+02   0.551E-02 -.136E+01 0.128E+01   0.811E-04 0.249E-02 -.317E-03
   0.230E+01 -.162E+03 0.505E+02   -.228E+01 0.161E+03 -.518E+02   -.152E-01 0.134E+01 0.129E+01   -.963E-04 -.181E-02 -.202E-03
   0.219E+01 0.159E+03 -.601E+02   -.218E+01 -.158E+03 0.614E+02   -.109E-01 -.141E+01 -.131E+01   0.260E-04 0.194E-02 0.228E-03
   0.354E+00 0.112E+03 -.384E+00   -.316E+00 -.112E+03 -.171E+00   -.375E-01 0.328E+00 0.525E+00   0.239E-03 0.257E-02 -.467E-05
   0.267E+00 -.996E+02 -.843E+01   -.225E+00 0.999E+02 0.899E+01   -.350E-01 -.318E+00 -.560E+00   0.109E-03 -.229E-02 0.523E-03
   0.311E+00 0.112E+03 -.220E+01   -.284E+00 -.113E+03 0.275E+01   -.293E-01 0.341E+00 -.529E+00   -.346E-04 0.261E-02 -.176E-03
   0.173E+00 -.963E+02 -.516E+01   -.144E+00 0.966E+02 0.460E+01   -.285E-01 -.324E+00 0.537E+00   0.237E-03 -.203E-02 0.791E-03
   -.598E-01 -.611E+02 -.224E+01   0.436E-01 0.610E+02 0.227E+01   0.825E-02 0.418E-01 0.310E-01   -.213E-04 -.449E-03 -.618E-04
   -.393E-01 0.712E+02 -.187E+01   0.260E-01 -.711E+02 0.185E+01   0.731E-02 -.660E-01 -.102E-01   0.311E-04 0.607E-03 0.460E-03
   -.201E-01 -.617E+02 -.120E+00   0.200E-01 0.616E+02 0.948E-01   0.181E-03 0.456E-01 -.338E-01   -.709E-04 -.600E-03 0.199E-03
   -.763E-02 0.704E+02 -.248E+01   0.725E-02 -.703E+02 0.251E+01   -.599E-03 -.736E-01 0.173E-01   -.553E-04 0.753E-03 -.213E-03
   0.942E-03 0.274E+02 0.166E+01   -.106E-02 -.273E+02 -.169E+01   -.156E-02 -.490E-01 0.637E-01   -.820E-05 0.130E-03 0.154E-03
   0.768E-02 -.163E+02 0.170E+01   -.490E-02 0.162E+02 -.166E+01   -.301E-02 0.550E-01 -.668E-01   -.552E-05 -.148E-03 0.109E-04
   0.135E-01 0.273E+02 0.154E+01   -.115E-01 -.272E+02 -.150E+01   -.271E-02 -.499E-01 -.718E-01   0.170E-03 -.278E-04 -.127E-03
   0.124E-01 -.166E+02 0.850E+00   -.110E-01 0.166E+02 -.884E+00   -.260E-02 0.576E-01 0.664E-01   0.964E-04 0.659E-06 0.231E-03
   0.358E+01 -.149E+03 -.366E+02   -.355E+01 0.148E+03 0.379E+02   -.166E-01 0.136E+01 -.128E+01   0.684E-03 -.107E-02 -.270E-03
   0.274E+01 0.164E+03 0.587E+02   -.274E+01 -.163E+03 -.600E+02   0.333E-02 -.137E+01 0.131E+01   0.310E-04 0.201E-02 0.376E-03
   0.252E+01 -.139E+03 0.653E+02   -.254E+01 0.138E+03 -.667E+02   0.393E-01 0.136E+01 0.132E+01   -.848E-03 -.181E-02 -.608E-03
   0.249E+01 0.167E+03 -.474E+02   -.249E+01 -.166E+03 0.487E+02   0.271E-01 -.136E+01 -.130E+01   -.579E-04 0.247E-02 -.478E-04
   0.340E+00 0.109E+03 0.640E+01   -.316E+00 -.109E+03 -.693E+01   -.220E-01 0.331E+00 0.509E+00   0.755E-04 0.226E-02 0.306E-03
   0.412E+00 -.101E+03 0.375E+01   -.384E+00 0.101E+03 -.321E+01   -.228E-01 -.329E+00 -.518E+00   0.159E-03 -.225E-02 -.523E-03
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 -----------------------------------------------------------------------------------------------
   0.456E+03 0.455E+00 -.795E+00   -.242E-12 0.162E-11 0.199E-12   -.456E+03 -.298E+00 0.842E+00   0.961E-01 0.413E-02 0.263E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001672     -0.000431      0.027371
      0.00000     12.39458      3.05075        -0.001188      0.012062     -0.027943
      1.93346     10.46111      5.78509        -0.001165     -0.012955     -0.037467
      1.93346     12.39458      1.68358        -0.001781      0.015795      0.032886
      0.02839     18.24158      4.40845        -0.009826     -0.020736     -0.013009
      0.02195      4.61350      3.05586        -0.011968     -0.002159      0.023653
      1.96193     18.24535      5.79573        -0.023487      0.004074     -0.006052
      1.95613      4.61090      1.67033        -0.017239     -0.020338     -0.004395
     -0.00687      6.59222      4.40362        -0.000350     -0.033509     -0.014077
     -0.00143     16.26132      3.06143         0.003575      0.046212      0.017873
      1.92732      6.58915      5.79481        -0.013217      0.008449      0.011714
      1.93178     16.26586      1.66991        -0.005650      0.001544     -0.009064
      0.00000     14.32804      4.41792        -0.001552     -0.043337      0.044252
      0.00000      8.52765      3.05075        -0.005694      0.056380     -0.053812
      1.93346     14.32804      5.78509        -0.003994     -0.029437     -0.052702
      1.93346      8.52765      1.68358        -0.003065      0.031926      0.042887
      0.00000     10.46111      9.88659        -0.002222     -0.013809      0.028409
      0.00000     12.39458      8.51942        -0.001567      0.012341     -0.025615
      1.93346     10.46111     11.25376        -0.001255     -0.016093     -0.027585
      1.93346     12.39458      7.15225        -0.000498      0.016577      0.034929
      0.02247     18.23735      9.87612        -0.008366     -0.001729     -0.003087
      0.02871      4.61331      8.52569        -0.011096      0.003468      0.010115
      1.95538     18.23838     11.26297        -0.005441     -0.004560     -0.012623
      1.96010      4.61119      7.13739        -0.007176     -0.013307      0.003345
     -0.00082      6.58857      9.87282        -0.001190      0.002439     -0.010155
     -0.00249     16.26241      8.52923        -0.002131      0.012017      0.018989
      1.93218      6.58918     11.26494        -0.005408     -0.004105      0.007189
      1.93063     16.26705      7.13800        -0.000253     -0.010427      0.000306
      0.00000     14.32804      9.88659        -0.001865     -0.043041      0.043925
      0.00000      8.52765      8.51942        -0.000348      0.023256     -0.038538
      1.93346     14.32804     11.25376        -0.006064     -0.032919     -0.035948
      1.93346      8.52765      7.15225        -0.004826      0.030592      0.035901
      0.00000     10.46111     15.35526        -0.000745     -0.012020      0.037852
      0.00000     12.39458     13.98809        -0.000879      0.017284     -0.032820
      1.93346     10.46111      0.31642        -0.002194     -0.006166     -0.039900
      1.93346     12.39458     12.62092        -0.001334      0.012020      0.036998
      0.02551     18.24210     15.34373        -0.004160     -0.005878      0.007001
      0.02727      4.61763     13.99671        -0.005581     -0.010808     -0.010475
      1.95881     18.24416      0.32520         0.002528     -0.009737     -0.002101
      1.96086      4.61177     12.60892        -0.002372     -0.001120     -0.001328
     -0.00458      6.59054     15.34730         0.000122      0.005759     -0.030207
     -0.00591     16.26523     14.00091         0.006777     -0.002945      0.000337
      1.92942      6.58841      0.32933        -0.003126      0.015047      0.015635
      1.92813     16.26427     12.61128         0.000503     -0.008176     -0.020551
      0.00000     14.32804     15.35526        -0.008056     -0.036254      0.055616
      0.00000      8.52765     13.98809        -0.006017      0.027109     -0.033781
      1.93346     14.32804      0.31642        -0.000003     -0.026715     -0.058839
      1.93346      8.52765     12.62092        -0.001056      0.018597      0.051197
      3.86693     10.46111      4.41792        -0.001706     -0.003095      0.032382
      3.86693     12.39458      3.05075        -0.000258      0.013550     -0.032311
      5.80039     10.46111      5.78509        -0.000515     -0.011958     -0.036184
      5.80039     12.39458      1.68358        -0.001082      0.015666      0.032769
      3.89310     18.24125      4.40651         0.004773      0.000413      0.012420
      3.88653      4.61049      3.05790         0.010149     -0.024067      0.004705
      5.82500     18.24484      5.79347         0.022879     -0.014344     -0.013423
      5.81923      4.60775      1.67193         0.027259      0.015836     -0.000951
      3.85835      6.58615      4.40328         0.002044      0.030640     -0.021351
      3.86427     16.26584      3.06074         0.005588     -0.014450      0.022247
      5.79200      6.58985      5.79196         0.017560      0.006009      0.028247
      5.79805     16.26538      1.67173         0.012084      0.011790     -0.019738
      3.86693     14.32804      4.41792        -0.004701     -0.017482      0.032351
      3.86693      8.52765      3.05075        -0.009148      0.025775     -0.040525
      5.80039     14.32804      5.78509        -0.006008     -0.027762     -0.052306
      5.80039      8.52765      1.68358        -0.006374      0.031493      0.044510
      3.86693     10.46111      9.88659        -0.001585     -0.015202      0.030420
      3.86693     12.39458      8.51942        -0.001808      0.013236     -0.026824
      5.80039     10.46111     11.25376        -0.001012     -0.015142     -0.027943
      5.80039     12.39458      7.15225        -0.000550      0.015931      0.034282
      3.88789     18.23909      9.87528         0.009201     -0.001454      0.001348
      3.89314      4.61296      8.52506         0.008196     -0.007047      0.002614
      5.82161     18.24166     11.26112        -0.001174     -0.012176     -0.006592
      5.82731      4.61488      7.14038         0.000460     -0.007258     -0.000013
      3.86374      6.58749      9.87235         0.006523      0.011737     -0.010840
      3.86284     16.26477      8.52825         0.003478     -0.010806      0.033140
      5.79789      6.58913     11.26306         0.005099     -0.004783      0.014240
      5.79714     16.26572      7.14007         0.010668      0.015702     -0.014925
      3.86693     14.32804      9.88659        -0.005607     -0.026561      0.035318
      3.86693      8.52765      8.51942        -0.003228      0.022102     -0.036259
      5.80039     14.32804     11.25376        -0.007093     -0.026769     -0.040008
      5.80039      8.52765      7.15225        -0.012112      0.023811      0.030194
      3.86693     10.46111     15.35526        -0.000056     -0.013429      0.039651
      3.86693     12.39458     13.98809        -0.000669      0.017686     -0.034173
      5.80039     10.46111      0.31642        -0.002098     -0.005646     -0.039683
      5.80039     12.39458     12.62092        -0.001123      0.012902      0.039033
      3.89079     18.24256     15.34424         0.014288      0.002818      0.002262
      3.89276      4.61499     13.99701         0.009249     -0.011431     -0.006339
      5.82669     18.24281      0.32383        -0.006292     -0.007359      0.000124
      5.82701      4.61348     12.61088        -0.005500      0.012904     -0.000602
      3.86193      6.58876     15.34612         0.002603      0.014492     -0.030189
      3.86207     16.26554     14.00056         0.003212     -0.002833      0.008959
      5.79478      6.58855      0.32964         0.006482     -0.010044      0.020320
      5.79446     16.26661     12.60843         0.006213     -0.006074     -0.005565
      3.86693     14.32804     15.35526        -0.005871     -0.034945      0.053319
      3.86693      8.52765     13.98809        -0.007234      0.021192     -0.033147
      5.80039     14.32804      0.31642        -0.004644     -0.025188     -0.054887
      5.80039      8.52765     12.62092        -0.003595      0.013319      0.044958
      7.32734     24.94204      8.62158         0.019724     -0.010172     -0.035265
      0.10388      3.31348      4.13838         0.004135     -0.002994     -0.028779
      2.03671      3.30725      0.59292        -0.006639      0.009084     -0.001537
      0.10176      3.31155      9.60599         0.006224      0.003398      0.000455
      2.03373      3.30707      6.06008         0.031612      0.018760      0.030620
      0.10225      3.31199     15.07239         0.016494      0.005452     -0.002865
      2.03706      3.30664     11.53337        -0.009442      0.005068     -0.013644
      3.96767      3.30546      4.13355         0.046141      0.025996     -0.015996
      5.90007      3.30449      0.59485        -0.022665      0.012527     -0.027149
      3.97131      3.30847      9.60146         0.022626      0.003448      0.001427
      5.90238      3.30553      6.06884         0.025565      0.030185     -0.011158
      3.97013      3.30817     15.07160         0.033976      0.012163     -0.019727
      5.90069      3.30694     11.53704        -0.003439      0.013629     -0.032417
      0.10580     19.54011      3.32449        -0.026384      0.008698     -0.004381
      2.03747     19.54962      6.87216        -0.003690     -0.009665      0.007804
      0.09919     19.54150      8.79905         0.003355     -0.000093     -0.005702
      2.03542     19.54333     12.33735        -0.020730      0.008733      0.040527
      0.10017     19.54349     14.26393        -0.004139      0.001815     -0.024181
      2.03529     19.54560      1.40397        -0.017885      0.003004      0.018918
      3.97040     19.54527      3.33064         0.014716     -0.002073     -0.020494
      5.89933     19.55345      6.86599         0.000016     -0.017330      0.018034
      3.97198     19.54395      8.79922         0.019975     -0.007914      0.007492
      5.89921     19.55056     12.33220        -0.019039     -0.003218      0.044579
      3.96861     19.54597     14.26620         0.009326     -0.010171     -0.011214
      5.90168     19.54930      1.39767        -0.011309     -0.014999      0.040397
      7.07556      3.23177      4.78159        -0.008248      0.000058      0.028761
      1.27814      3.23335     -0.05760        -0.002377     -0.006191     -0.004514
      7.07639      3.24200     10.25561        -0.003028     -0.015503      0.011160
      1.27136      3.23270      5.41483         0.000325     -0.002334     -0.031729
      7.07610      3.23969     15.72008        -0.008628     -0.019539      0.023841
      1.27703      3.23197     10.88400         0.020296     -0.001106      0.006811
      3.21298      3.23614      4.78741        -0.043571     -0.026460      0.031437
      5.14248      3.23494     -0.05879         0.018704     -0.016096      0.010041
      3.21352      3.23359     10.25141        -0.019456     -0.009895      0.015637
      5.14973      3.24088      5.41238        -0.042426     -0.030525     -0.017339
      3.21079      3.23385     15.71926        -0.024093     -0.013028      0.034107
      5.14368      3.23775     10.88352         0.014974     -0.011566      0.009468
      7.07547     19.61670      2.68076         0.020269      0.006630     -0.005925
      1.27588     19.62668      7.51898         0.022589      0.001810     -0.000415
      7.07550     19.61321      8.14800        -0.003008      0.013610     -0.010295
      1.27632     19.61879     12.98826         0.022567      0.003444     -0.015696
      7.07466     19.61326     13.61378         0.009608      0.018704     -0.003294
      1.27203     19.61910      2.05102         0.039001      0.001289     -0.002839
      3.21236     19.61573      2.67928        -0.011129      0.018529     -0.011080
      5.14275     19.61613      7.52021         0.000294      0.019775      0.011431
      3.21476     19.62103      8.14859        -0.030383      0.014243     -0.016446
      5.14196     19.62030     12.98611         0.025157      0.012794     -0.015348
      3.21050     19.61639     13.61500        -0.004593      0.011511     -0.009494
      5.14563     19.61434      2.05284         0.006485      0.023592     -0.010083
      6.61801     27.03102     10.37266         0.032192     -0.002936      0.024771
      5.48643     26.19606     11.46353        -0.016364      0.015616     -0.007674
      7.23809     26.18700     11.81869        -0.048188     -0.002293      0.010440
      7.05383     23.48687     11.71611        -0.050743      0.010288      0.006312
      5.31876     23.75920     11.38498        -0.019504     -0.014110     -0.011227
      6.31194     22.84945     10.22292         0.035102     -0.005883      0.018594
      6.35545     27.15895      7.19014         0.035365      0.036168     -0.005120
      6.56781     26.42243      5.57857        -0.026238      0.026607     -0.048382
      4.96259     26.41909      6.36264        -0.016656      0.019917      0.012992
      4.79896     23.93795      6.28330        -0.013078     -0.019373      0.012898
      6.39295     23.77463      5.49341        -0.028420     -0.019905     -0.052118
      6.07986     22.97029      7.05423         0.030316     -0.041516     -0.008712
      0.46337     26.16046      8.59267        -0.017233     -0.034468     -0.002538
      0.30128     23.62684      8.50426        -0.017952      0.038700     -0.000658
      6.63043     24.93197     10.20550         0.054194      0.006713     -0.096194
      6.36170     25.05324      7.19035         0.058777      0.005383      0.099513
      6.48926     26.13761     11.00109         0.010580     -0.028455      0.028153
      6.31785     23.70493     10.91401         0.015463      0.004144      0.046643
      6.04799     26.32045      6.55106        -0.018994     -0.162201     -0.006319
      5.88747     23.88209      6.47283        -0.009867      0.148596     -0.006662
 -----------------------------------------------------------------------------------
    total drift:                                0.003346      0.160337      0.049365


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7049734604 eV

  energy  without entropy=     -902.7944044480  energy(sigma->0) =     -902.73478379
 
 d Force = 0.2022524E-02[ 0.181E-03, 0.386E-02]  d Energy = 0.1998923E-02 0.236E-04
 d Force =-0.8736302E+01[-0.871E+01,-0.876E+01]  d Ewald  =-0.8736306E+01 0.384E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  100(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1537580E-02  (-0.4276296E-01)
 number of electron     595.9999847 magnetization 
 augmentation part       -4.7249435 magnetization 

  free energy =  -0.902706517322E+03  energy without entropy=  -0.902796918825E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  100(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1059888E-02  (-0.1174191E-02)
 number of electron     595.9999847 magnetization 
 augmentation part       -4.7270215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8947
  0.8947

  free energy =  -0.902707577209E+03  energy without entropy=  -0.902795763098E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  100(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1235486E-04  (-0.3431538E-04)
 number of electron     595.9999847 magnetization 
 augmentation part       -4.7257811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8483
  0.9533  0.7433

  free energy =  -0.902707564855E+03  energy without entropy=  -0.902799123315E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  100(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1622902E-04  (-0.2215141E-04)
 number of electron     595.9999847 magnetization 
 augmentation part       -4.7277257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1902
  2.2321  1.0033  0.3353

  free energy =  -0.902707548626E+03  energy without entropy=  -0.902794919279E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  100(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.4196791E-04  (-0.1556776E-04)
 number of electron     595.9999847 magnetization 
 augmentation part       -4.7269371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1093
  2.3538  0.8731  0.8731  0.3373

  free energy =  -0.902707506658E+03  energy without entropy=  -0.902797029302E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  100(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.4564958E-05  (-0.4996663E-05)
 number of electron     595.9999847 magnetization 
 augmentation part       -4.7269371 magnetization 

  free energy =  -0.902707511223E+03  energy without entropy=  -0.902796944751E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6426       2 -87.6424       3 -87.6440       4 -87.6446       5 -88.0246
       6 -88.0257       7 -88.0241       8 -88.0232       9 -87.6288      10 -87.6286
      11 -87.6323      12 -87.6299      13 -87.6506      14 -87.6500      15 -87.6536
      16 -87.6536      17 -87.6447      18 -87.6438      19 -87.6447      20 -87.6453
      21 -88.0164      22 -88.0219      23 -88.0188      24 -88.0222      25 -87.6272
      26 -87.6274      27 -87.6275      28 -87.6300      29 -87.6524      30 -87.6528
      31 -87.6528      32 -87.6544      33 -87.6435      34 -87.6438      35 -87.6446
      36 -87.6438      37 -88.0208      38 -88.0177      39 -88.0219      40 -88.0207
      41 -87.6305      42 -87.6286      43 -87.6298      44 -87.6272      45 -87.6523
      46 -87.6535      47 -87.6524      48 -87.6546      49 -87.6447      50 -87.6443
      51 -87.6441      52 -87.6441      53 -88.0214      54 -88.0236      55 -88.0247
      56 -88.0243      57 -87.6327      58 -87.6315      59 -87.6323      60 -87.6315
      61 -87.6539      62 -87.6540      63 -87.6548      64 -87.6547      65 -87.6448
      66 -87.6445      67 -87.6447      68 -87.6454      69 -88.0197      70 -88.0211
      71 -88.0187      72 -88.0190      73 -87.6274      74 -87.6281      75 -87.6288
      76 -87.6320      77 -87.6539      78 -87.6521      79 -87.6552      80 -87.6553
      81 -87.6442      82 -87.6443      83 -87.6449      84 -87.6448      85 -88.0208
      86 -88.0204      87 -88.0197      88 -88.0171      89 -87.6306      90 -87.6276
      91 -87.6320      92 -87.6302      93 -87.6521      94 -87.6543      95 -87.6528
      96 -87.6552      97 -86.2309      98 -74.8281      99 -74.8212     100 -74.8258
     101 -74.8121     102 -74.8176     103 -74.8180     104 -74.8173     105 -74.8162
     106 -74.8240     107 -74.8181     108 -74.8217     109 -74.8196     110 -74.8285
     111 -74.8174     112 -74.8184     113 -74.8157     114 -74.8231     115 -74.8109
     116 -74.8210     117 -74.8259     118 -74.8205     119 -74.8209     120 -74.8190
     121 -74.8132     122 -38.2304     123 -38.2113     124 -38.2259     125 -38.1968
     126 -38.2119     127 -38.2061     128 -38.2094     129 -38.1965     130 -38.2206
     131 -38.2202     132 -38.2167     133 -38.2089     134 -38.2194     135 -38.2046
     136 -38.2213     137 -38.2019     138 -38.2135     139 -38.1841     140 -38.2076
     141 -38.2116     142 -38.2107     143 -38.2040     144 -38.2068     145 -38.2003
     146 -35.0097     147 -34.7672     148 -34.6734     149 -34.6646     150 -34.7645
     151 -34.9964     152 -35.0150     153 -34.6983     154 -34.7537     155 -34.7449
     156 -34.6898     157 -35.0081     158 -33.4417     159 -33.4347     160 -66.0026
     161 -66.0100     162 -52.1209     163 -52.1159     164 -52.1188     165 -52.1134
 
 
 
 E-fermi :   2.2522     XC(G=0):  -6.8066     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4984      2.00000
      2     -19.4970      2.00000
      3     -19.4689      2.00000
      4     -19.4677      2.00000
      5     -19.4675      2.00000
      6     -19.4663      2.00000
      7     -19.0202      2.00000
      8     -19.0198      2.00000
      9     -19.0181      2.00000
     10     -19.0149      2.00000
     11     -19.0146      2.00000
     12     -19.0135      2.00000
     13     -19.0121      2.00000
     14     -19.0115      2.00000
     15     -19.0099      2.00000
     16     -19.0093      2.00000
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    213      -1.8852      2.00000
    214      -1.8845      2.00000
    215      -1.8837      2.00000
    216      -1.7269      2.00000
    217      -1.7260      2.00000
    218      -1.7235      2.00000
    219      -1.7228      2.00000
    220      -1.6652      2.00000
    221      -1.6644      2.00000
    222      -1.6352      2.00000
    223      -1.6349      2.00000
    224      -1.6342      2.00000
    225      -1.6335      2.00000
    226      -1.6157      2.00000
    227      -1.6137      2.00000
    228      -1.5201      2.00000
    229      -1.5193      2.00000
    230      -1.5185      2.00000
    231      -1.5182      2.00000
    232      -1.4427      2.00000
    233      -1.3784      2.00000
    234      -1.3100      2.00000
    235      -1.3089      2.00000
    236      -1.2059      2.00000
    237      -1.2049      2.00000
    238      -1.2046      2.00000
    239      -1.2033      2.00000
    240      -1.1352      2.00000
    241      -1.1340      2.00000
    242      -1.0303      2.00000
    243      -1.0279      2.00000
    244      -1.0216      2.00000
    245      -1.0197      2.00000
    246      -0.9891      2.00000
    247      -0.9872      2.00000
    248      -0.9729      2.00000
    249      -0.9719      2.00000
    250      -0.9694      2.00000
    251      -0.9685      2.00000
    252      -0.8659      2.00000
    253      -0.6373      2.00000
    254      -0.6355      2.00000
    255      -0.5792      2.00000
    256      -0.5789      2.00000
    257      -0.5789      2.00000
    258      -0.5786      2.00000
    259      -0.5259      2.00000
    260      -0.5251      2.00000
    261      -0.5238      2.00000
    262      -0.5231      2.00000
    263      -0.5114      2.00000
    264      -0.5109      2.00000
    265      -0.5102      2.00000
    266      -0.5099      2.00000
    267      -0.3842      2.00000
    268      -0.3827      2.00000
    269      -0.2604      2.00000
    270      -0.2595      2.00000
    271      -0.2587      2.00000
    272      -0.2581      2.00000
    273      -0.1628      2.00000
    274      -0.1624      2.00000
    275      -0.0973      2.00000
    276      -0.0950      2.00000
    277      -0.0692      2.00000
    278      -0.0686      2.00000
    279       0.0216      2.00000
    280       0.0227      2.00000
    281       0.0234      2.00000
    282       0.0261      2.00000
    283       0.1000      2.00000
    284       0.1008      2.00000
    285       0.1023      2.00000
    286       0.1038      2.00000
    287       0.4273      2.00000
    288       0.4278      2.00000
    289       0.4286      2.00000
    290       0.4291      2.00000
    291       0.5987      2.00000
    292       0.5990      2.00000
    293       0.5991      2.00000
    294       0.5999      2.00000
    295       0.6488      2.00000
    296       0.6506      2.00000
    297       1.7105      2.00087
    298       2.0896      1.98667
    299       2.4967     -0.07091
    300       2.4989     -0.07089
    301       2.7620     -0.00185
    302       2.7627     -0.00183
    303       3.0139     -0.00000
    304       3.0156     -0.00000
    305       3.3134     -0.00000
    306       3.3162     -0.00000
    307       3.3194     -0.00000
    308       3.3200     -0.00000
    309       3.3205     -0.00000
    310       3.3210     -0.00000
    311       3.4189     -0.00000
    312       3.4198     -0.00000
    313       3.4201     -0.00000
    314       3.4207     -0.00000
    315       3.6436     -0.00000
    316       3.6461     -0.00000
    317       3.6657     -0.00000
    318       3.6661     -0.00000
    319       3.6665     -0.00000
    320       3.6678     -0.00000
    321       3.6975     -0.00000
    322       3.6980     -0.00000
    323       3.7009     -0.00000
    324       3.7036     -0.00000
    325       3.7792     -0.00000
    326       3.7798     -0.00000
    327       3.7803     -0.00000
    328       3.7817     -0.00000
    329       4.0645     -0.00000
    330       4.0659     -0.00000
    331       4.0667     -0.00000
    332       4.0675     -0.00000
    333       4.1152     -0.00000
    334       4.1160     -0.00000
    335       4.2062     -0.00000
    336       4.2067     -0.00000
    337       4.2214     -0.00000
    338       4.2220     -0.00000
    339       4.3994     -0.00000
    340       4.4002     -0.00000
    341       4.4013     -0.00000
    342       4.4019     -0.00000
    343       4.4940     -0.00000
    344       4.4949     -0.00000
    345       4.4963     -0.00000
    346       4.4967     -0.00000
    347       4.4976     -0.00000
    348       4.4998     -0.00000
    349       4.5503     -0.00000
    350       4.5508     -0.00000
    351       4.5510     -0.00000
    352       4.5518     -0.00000
    353       4.5937     -0.00000
    354       4.5972     -0.00000
    355       4.8279     -0.00000
    356       4.8283     -0.00000
    357       4.8293     -0.00000
    358       4.8296     -0.00000
    359       4.9564     -0.00000
    360       4.9579     -0.00000
    361       4.9959     -0.00000
    362       4.9965     -0.00000
    363       4.9974     -0.00000
    364       4.9977     -0.00000
    365       5.0007     -0.00000
    366       5.0026     -0.00000
    367       5.1293     -0.00000
    368       5.1314     -0.00000
    369       5.1335     -0.00000
    370       5.1344     -0.00000
    371       5.1493     -0.00000
    372       5.1541     -0.00000
    373       5.3189     -0.00000
    374       5.3224     -0.00000
    375       5.3595     -0.00000
    376       5.3609     -0.00000
    377       5.3618     -0.00000
    378       5.3627     -0.00000
    379       5.4183     -0.00000
    380       5.4186     -0.00000
    381       5.4194     -0.00000
    382       5.4201     -0.00000
    383       5.6492     -0.00000
    384       5.6511     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.415  36.862  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
  0.000   0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
  0.000   0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.002  -0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.001  -0.003   0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.934  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23621.60923-33712.78079 24067.54185    56.77507   -54.58013   100.58382
  Hartree 30492.84507-24553.30799 29827.27841    36.33876   -48.59248    71.31927
  E(xc)   -2173.97111 -2177.17351 -2170.92038     0.07197    -0.01713     0.08169
  Local  -61538.72466 50759.17718-61233.64557   -90.55626   102.74189  -169.56295
  n-local  2965.29471  2971.73422  2982.86436     0.70947     0.26343     0.75612
  augment  -398.27676  -385.45621  -397.62451    -0.10284     0.02088    -0.09480
  Kinetic  6763.33628  6814.72582  6612.46458    -3.15971     0.07897    -3.10956
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.5362140    -20.7302629    -49.6902525      0.0764653     -0.0845685     -0.0264178
  in kB       -2.4556784     -9.1952476    -22.0409253      0.0339174     -0.0375117     -0.0117180
  external PRESSURE =     -11.2306171 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.467E-02 0.273E+02 0.165E+01   0.545E-02 -.273E+02 -.169E+01   -.229E-02 -.450E-01 0.699E-01   -.514E-05 -.669E-03 -.932E-04
   -.574E-02 -.162E+02 0.171E+01   0.633E-02 0.162E+02 -.166E+01   -.172E-02 0.546E-01 -.726E-01   0.960E-05 0.414E-03 0.808E-04
   -.162E-01 0.273E+02 0.154E+01   0.171E-01 -.272E+02 -.150E+01   -.192E-02 -.503E-01 -.719E-01   -.149E-03 -.365E-03 -.555E-04
   -.126E-01 -.166E+02 0.848E+00   0.123E-01 0.166E+02 -.881E+00   -.136E-02 0.597E-01 0.660E-01   -.809E-04 0.389E-03 0.478E-04
   0.137E+01 -.149E+03 -.368E+02   -.136E+01 0.148E+03 0.381E+02   -.174E-01 0.138E+01 -.132E+01   -.586E-03 -.203E-02 0.636E-04
   0.253E+01 0.164E+03 0.593E+02   -.253E+01 -.163E+03 -.606E+02   -.426E-02 -.139E+01 0.135E+01   -.420E-03 0.384E-02 -.142E-02
   0.198E+01 -.143E+03 0.648E+02   -.199E+01 0.142E+03 -.661E+02   -.138E-01 0.138E+01 0.131E+01   0.686E-04 0.541E-03 0.162E-03
   0.271E+01 0.168E+03 -.475E+02   -.269E+01 -.166E+03 0.488E+02   -.352E-01 -.141E+01 -.132E+01   -.321E-03 0.913E-03 0.415E-03
   0.265E+00 0.109E+03 0.622E+01   -.247E+00 -.109E+03 -.680E+01   -.157E-01 0.236E+00 0.561E+00   -.262E-03 0.755E-03 -.600E-03
   0.197E+00 -.101E+03 0.380E+01   -.169E+00 0.101E+03 -.324E+01   -.249E-01 -.243E+00 -.550E+00   -.204E-03 0.119E-03 0.313E-03
   0.338E+00 0.107E+03 0.173E+01   -.294E+00 -.107E+03 -.120E+01   -.528E-01 0.329E+00 -.527E+00   -.448E-03 0.622E-03 -.205E-03
   0.243E+00 -.103E+03 0.491E+01   -.217E+00 0.104E+03 -.546E+01   -.267E-01 -.279E+00 0.539E+00   -.301E-03 -.336E-03 0.107E-03
   -.455E-01 -.589E+02 0.323E+01   0.420E-01 0.588E+02 -.323E+01   0.206E-02 0.213E-01 0.442E-01   -.129E-03 0.826E-03 -.174E-03
   -.581E-01 0.711E+02 0.227E+01   0.444E-01 -.710E+02 -.227E+01   0.769E-02 0.115E-01 -.559E-01   -.493E-04 -.108E-02 0.524E-03
   -.552E-01 -.574E+02 0.341E+01   0.449E-01 0.573E+02 -.344E+01   0.679E-02 0.432E-01 -.231E-01   -.197E-03 0.379E-03 -.263E-04
   -.412E-01 0.718E+02 0.915E+00   0.386E-01 -.717E+02 -.878E+00   0.175E-03 -.491E-01 0.804E-02   -.330E-03 -.631E-03 -.800E-04
   -.393E-02 0.273E+02 -.800E+00   0.417E-02 -.272E+02 0.761E+00   -.244E-02 -.612E-01 0.673E-01   -.358E-04 -.360E-03 -.799E-04
   -.160E-01 -.144E+02 0.201E+00   0.166E-01 0.144E+02 -.157E+00   -.206E-02 0.528E-01 -.684E-01   -.142E-04 0.507E-03 0.691E-04
   -.255E-02 0.274E+02 -.139E+01   0.526E-02 -.273E+02 0.143E+01   -.386E-02 -.619E-01 -.672E-01   -.541E-04 -.252E-03 -.101E-03
   -.116E-01 -.147E+02 0.114E+01   0.137E-01 0.146E+02 -.117E+01   -.241E-02 0.645E-01 0.691E-01   -.133E-03 0.337E-03 0.438E-05
   0.212E+00 -.132E+03 -.575E+02   -.214E+00 0.131E+03 0.588E+02   -.315E-02 0.138E+01 -.129E+01   -.266E-03 -.205E-02 0.735E-03
   0.151E+01 0.150E+03 0.518E+02   -.150E+01 -.149E+03 -.531E+02   -.189E-01 -.139E+01 0.132E+01   -.134E-04 0.340E-03 0.259E-04
   0.156E+01 -.140E+03 0.393E+02   -.158E+01 0.139E+03 -.406E+02   0.452E-02 0.137E+01 0.128E+01   -.415E-03 -.111E-02 -.520E-03
   0.183E+01 0.152E+03 -.467E+02   -.185E+01 -.151E+03 0.480E+02   0.113E-01 -.138E+01 -.129E+01   0.267E-03 -.835E-03 -.174E-03
   0.192E+00 0.105E+03 -.105E+00   -.161E+00 -.105E+03 -.455E+00   -.325E-01 0.301E+00 0.550E+00   -.205E-03 0.513E-03 -.252E-03
   -.148E+00 -.896E+02 -.106E+01   0.165E+00 0.899E+02 0.164E+01   -.172E-01 -.304E+00 -.556E+00   -.264E-03 -.444E-03 0.370E-03
   0.251E+00 0.106E+03 -.573E+01   -.219E+00 -.107E+03 0.626E+01   -.349E-01 0.323E+00 -.527E+00   -.771E-04 0.471E-03 -.135E-03
   0.250E+00 -.918E+02 0.626E+01   -.206E+00 0.921E+02 -.680E+01   -.425E-01 -.294E+00 0.540E+00   -.419E-03 -.619E-03 0.171E-03
   -.880E-01 -.556E+02 -.177E+01   0.843E-01 0.556E+02 0.178E+01   0.165E-02 0.301E-01 0.376E-01   -.121E-03 0.774E-03 -.392E-03
   -.270E-02 0.687E+02 0.308E+00   0.683E-02 -.686E+02 -.324E+00   -.395E-02 -.379E-01 -.241E-01   -.121E-03 -.680E-03 0.144E-03
   -.879E-01 -.568E+02 -.269E+01   0.755E-01 0.568E+02 0.267E+01   0.672E-02 0.478E-01 -.207E-01   -.159E-03 0.365E-03 0.979E-04
   -.782E-01 0.691E+02 0.112E+01   0.634E-01 -.690E+02 -.108E+01   0.103E-01 -.701E-01 -.434E-02   -.180E-03 -.390E-03 -.464E-04
   0.330E-02 0.276E+02 -.955E+00   -.711E-03 -.275E+02 0.913E+00   -.334E-02 -.520E-01 0.788E-01   0.563E-04 -.462E-03 -.345E-04
   -.508E-03 -.160E+02 -.180E+01   0.247E-02 0.160E+02 0.185E+01   -.288E-02 0.641E-01 -.736E-01   -.927E-07 0.472E-03 0.145E-04
   -.811E-02 0.276E+02 -.653E-01   0.762E-02 -.275E+02 0.101E+00   -.171E-02 -.488E-01 -.747E-01   -.127E-03 -.453E-03 0.907E-04
   -.775E-02 -.154E+02 -.206E+01   0.838E-02 0.154E+02 0.202E+01   -.197E-02 0.527E-01 0.774E-01   -.638E-04 0.426E-03 -.240E-04
   0.171E+01 -.160E+03 -.601E+02   -.173E+01 0.158E+03 0.614E+02   0.180E-01 0.139E+01 -.131E+01   -.313E-03 -.135E-02 0.891E-03
   0.197E+01 0.162E+03 0.434E+02   -.198E+01 -.161E+03 -.447E+02   0.349E-02 -.136E+01 0.129E+01   -.345E-03 0.212E-02 -.154E-02
   0.223E+01 -.163E+03 0.505E+02   -.221E+01 0.161E+03 -.517E+02   -.135E-01 0.134E+01 0.130E+01   -.212E-03 -.470E-03 0.154E-03
   0.216E+01 0.159E+03 -.601E+02   -.216E+01 -.158E+03 0.614E+02   -.488E-02 -.140E+01 -.132E+01   -.176E-03 0.595E-04 -.202E-03
   0.361E+00 0.112E+03 -.409E+00   -.321E+00 -.112E+03 -.150E+00   -.372E-01 0.312E+00 0.529E+00   0.261E-04 0.839E-03 -.286E-03
   0.270E+00 -.997E+02 -.841E+01   -.227E+00 0.100E+03 0.897E+01   -.351E-01 -.304E+00 -.561E+00   -.970E-04 -.566E-03 0.329E-03
   0.299E+00 0.113E+03 -.220E+01   -.271E+00 -.113E+03 0.275E+01   -.286E-01 0.323E+00 -.528E+00   -.387E-03 0.108E-02 0.137E-03
   0.177E+00 -.963E+02 -.514E+01   -.146E+00 0.966E+02 0.459E+01   -.302E-01 -.316E+00 0.534E+00   -.356E-04 -.492E-03 0.159E-03
   -.645E-01 -.611E+02 -.225E+01   0.482E-01 0.610E+02 0.227E+01   0.828E-02 0.352E-01 0.360E-01   -.563E-04 0.739E-03 -.794E-04
   -.416E-01 0.712E+02 -.185E+01   0.276E-01 -.711E+02 0.183E+01   0.751E-02 -.565E-01 -.181E-01   -.444E-04 -.752E-03 0.350E-03
   -.271E-01 -.617E+02 -.107E+00   0.258E-01 0.616E+02 0.846E-01   0.873E-03 0.418E-01 -.376E-01   -.153E-03 0.589E-03 0.502E-04
   -.113E-01 0.704E+02 -.249E+01   0.104E-01 -.703E+02 0.252E+01   -.305E-03 -.697E-01 0.217E-01   -.153E-03 -.471E-03 -.847E-04
   0.191E-02 0.274E+02 0.166E+01   -.233E-02 -.273E+02 -.169E+01   -.138E-02 -.492E-01 0.639E-01   -.160E-05 -.341E-03 0.263E-04
   0.858E-02 -.163E+02 0.169E+01   -.582E-02 0.162E+02 -.166E+01   -.299E-02 0.544E-01 -.669E-01   -.122E-04 0.464E-03 0.200E-04
   0.169E-01 0.273E+02 0.154E+01   -.148E-01 -.272E+02 -.150E+01   -.274E-02 -.497E-01 -.718E-01   0.153E-03 -.473E-03 -.644E-04
   0.133E-01 -.166E+02 0.851E+00   -.119E-01 0.166E+02 -.884E+00   -.254E-02 0.569E-01 0.664E-01   0.783E-04 0.487E-03 0.933E-04
   0.367E+01 -.149E+03 -.366E+02   -.364E+01 0.148E+03 0.379E+02   -.277E-01 0.136E+01 -.129E+01   0.115E-02 0.112E-02 -.689E-03
   0.281E+01 0.164E+03 0.588E+02   -.280E+01 -.163E+03 -.601E+02   -.371E-02 -.136E+01 0.131E+01   0.884E-03 -.185E-02 0.133E-02
   0.240E+01 -.139E+03 0.653E+02   -.242E+01 0.138E+03 -.666E+02   0.426E-01 0.136E+01 0.134E+01   -.546E-03 -.219E-02 -.199E-02
   0.245E+01 0.167E+03 -.474E+02   -.246E+01 -.166E+03 0.487E+02   0.268E-01 -.137E+01 -.132E+01   0.133E-03 0.177E-03 0.208E-03
   0.351E+00 0.109E+03 0.642E+01   -.328E+00 -.109E+03 -.695E+01   -.210E-01 0.316E+00 0.510E+00   0.271E-03 0.662E-03 0.150E-03
   0.434E+00 -.101E+03 0.375E+01   -.406E+00 0.101E+03 -.321E+01   -.235E-01 -.312E+00 -.518E+00   0.325E-03 -.310E-03 -.210E-04
   0.456E+00 0.106E+03 0.188E+01   -.415E+00 -.107E+03 -.134E+01   -.260E-01 0.323E+00 -.511E+00   0.504E-03 0.689E-03 0.123E-04
   0.318E+00 -.103E+03 0.493E+01   -.294E+00 0.103E+03 -.547E+01   -.137E-01 -.268E+00 0.527E+00   0.272E-03 -.997E-04 0.387E-04
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 -----------------------------------------------------------------------------------------------
   0.456E+03 0.311E+00 -.813E+00   -.391E-12 0.462E-12 0.483E-12   -.456E+03 -.158E+00 0.864E+00   0.695E-01 0.152E-01 0.564E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001361     -0.000048      0.026521
      0.00000     12.39458      3.05075        -0.000961      0.011861     -0.027305
      1.93346     10.46111      5.78509        -0.001001     -0.012885     -0.037272
      1.93346     12.39458      1.68358        -0.001575      0.015642      0.032522
      0.02894     18.24081      4.40854        -0.007072     -0.010810     -0.019900
      0.02212      4.61514      3.05592        -0.008476     -0.010942      0.033775
      1.96255     18.24604      5.79579        -0.022147     -0.002609     -0.001885
      1.95627      4.61096      1.67043        -0.012875     -0.014111     -0.008054
     -0.00718      6.59343      4.40379         0.001972     -0.036914     -0.011817
     -0.00157     16.26096      3.06154         0.003658      0.045647      0.016493
      1.92725      6.58966      5.79463        -0.009186      0.000477      0.011033
      1.93141     16.26544      1.66996        -0.000270      0.007695     -0.009582
      0.00000     14.32804      4.41792        -0.001408     -0.046204      0.044897
      0.00000      8.52765      3.05075        -0.005873      0.063205     -0.056195
      1.93346     14.32804      5.78509        -0.003507     -0.031431     -0.053775
      1.93346      8.52765      1.68358        -0.002668      0.035443      0.044721
      0.00000     10.46111      9.88659        -0.002074     -0.013703      0.027797
      0.00000     12.39458      8.51942        -0.001288      0.012010     -0.024884
      1.93346     10.46111     11.25376        -0.001057     -0.016018     -0.027226
      1.93346     12.39458      7.15225        -0.000334      0.016358      0.034640
      0.02308     18.23615      9.87653        -0.005875      0.003320     -0.007980
      0.02934      4.61366      8.52526        -0.010698      0.004442      0.015286
      1.95617     18.23811     11.26310        -0.006778     -0.000249     -0.000872
      1.96080      4.61072      7.13722        -0.004199     -0.004920      0.002442
     -0.00075      6.58924      9.87268        -0.001492     -0.003702     -0.010816
     -0.00279     16.26161      8.52896        -0.000187      0.015276      0.021010
      1.93202      6.58954     11.26489        -0.003107     -0.007476      0.011063
      1.93066     16.26652      7.13819         0.000960     -0.000315     -0.002877
      0.00000     14.32804      9.88659        -0.001996     -0.046907      0.044917
      0.00000      8.52765      8.51942         0.000213      0.027453     -0.040487
      1.93346     14.32804     11.25376        -0.005756     -0.033731     -0.035783
      1.93346      8.52765      7.15225        -0.004501      0.032717      0.036740
      0.00000     10.46111     15.35526        -0.000541     -0.011668      0.036941
      0.00000     12.39458     13.98809        -0.000764      0.017172     -0.032258
      1.93346     10.46111      0.31642        -0.002176     -0.005940     -0.039516
      1.93346     12.39458     12.62092        -0.001238      0.011735      0.036479
      0.02630     18.24190     15.34467        -0.003596      0.001152     -0.007718
      0.02755      4.61849     13.99595        -0.004217     -0.012989      0.001618
      1.95988     18.24437      0.32522         0.000744     -0.007643      0.009968
      1.96131      4.61147     12.60911        -0.000717      0.004098     -0.008305
     -0.00483      6.59161     15.34750         0.002671     -0.004072     -0.030814
     -0.00612     16.26479     14.00105         0.008561      0.003856      0.002527
      1.92943      6.58926      0.32910        -0.001492      0.006068      0.015716
      1.92817     16.26368     12.61196         0.001001     -0.004579     -0.022057
      0.00000     14.32804     15.35526        -0.007959     -0.039736      0.056487
      0.00000      8.52765     13.98809        -0.006388      0.032796     -0.035434
      1.93346     14.32804      0.31642        -0.000460     -0.028683     -0.060027
      1.93346      8.52765     12.62092        -0.001152      0.019715      0.052187
      3.86693     10.46111      4.41792        -0.001639     -0.003210      0.032328
      3.86693     12.39458      3.05075        -0.000091      0.013244     -0.032135
      5.80039     10.46111      5.78509        -0.000310     -0.011819     -0.036077
      5.80039     12.39458      1.68358        -0.000892      0.015586      0.032891
      3.89390     18.24124      4.40650         0.003075      0.004094      0.003187
      3.88714      4.60971      3.05788         0.007659     -0.014547      0.005472
      5.82574     18.24487      5.79297         0.019459     -0.008353      0.001567
      5.81991      4.60725      1.67207         0.021327      0.011939     -0.010501
      3.85843      6.58656      4.40296         0.002100      0.022023     -0.019063
      3.86423     16.26504      3.06063         0.004474     -0.003964      0.021757
      5.79198      6.59049      5.79223         0.015663     -0.001910      0.024658
      5.79808     16.26498      1.67154         0.011262      0.016693     -0.017060
      3.86693     14.32804      4.41792        -0.004244     -0.021302      0.034340
      3.86693      8.52765      3.05075        -0.008545      0.028683     -0.042762
      5.80039     14.32804      5.78509        -0.005768     -0.030638     -0.053897
      5.80039      8.52765      1.68358        -0.006210      0.033584      0.046554
      3.86693     10.46111      9.88659        -0.001382     -0.014995      0.030087
      3.86693     12.39458      8.51942        -0.001691      0.013240     -0.026801
      5.80039     10.46111     11.25376        -0.000851     -0.015070     -0.027578
      5.80039     12.39458      7.15225        -0.000347      0.015828      0.034147
      3.88867     18.23944      9.87536         0.007649      0.001939     -0.006018
      3.89378      4.61310      8.52503         0.005586     -0.000895      0.008849
      5.82220     18.24189     11.26100        -0.002663     -0.008084      0.008063
      5.82759      4.61498      7.14083         0.002749     -0.009425     -0.011154
      3.86359      6.58840      9.87256         0.006393      0.002316     -0.014067
      3.86298     16.26444      8.52840         0.003326     -0.004694      0.031851
      5.79789      6.58973     11.26262         0.006410     -0.008296      0.017986
      5.79711     16.26542      7.13977         0.009942      0.020627     -0.014083
      3.86693     14.32804      9.88659        -0.004833     -0.028561      0.037061
      3.86693      8.52765      8.51942        -0.003224      0.026046     -0.038398
      5.80039     14.32804     11.25376        -0.006734     -0.028716     -0.040558
      5.80039      8.52765      7.15225        -0.011954      0.028056      0.032769
      3.86693     10.46111     15.35526         0.000100     -0.013263      0.039349
      3.86693     12.39458     13.98809        -0.000500      0.017467     -0.033990
      5.80039     10.46111      0.31642        -0.001774     -0.005869     -0.040047
      5.80039     12.39458     12.62092        -0.000822      0.012851      0.038718
      3.89181     18.24288     15.34445         0.014432      0.001617     -0.008423
      3.89351      4.61482     13.99687         0.005266     -0.004786     -0.000118
      5.82735     18.24271      0.32370        -0.007804      0.003523      0.015239
      5.82724      4.61392     12.61083        -0.004965      0.009635     -0.012049
      3.86204      6.58956     15.34611         0.003400      0.004422     -0.030687
      3.86231     16.26503     14.00069         0.001608      0.005329      0.011491
      5.79471      6.58860      0.33021         0.004127     -0.011121      0.019547
      5.79435     16.26626     12.60852         0.007779     -0.000537     -0.008592
      3.86693     14.32804     15.35526        -0.005089     -0.037688      0.055387
      3.86693      8.52765     13.98809        -0.006297      0.025310     -0.035595
      5.80039     14.32804      0.31642        -0.003896     -0.028463     -0.056619
      5.80039      8.52765     12.62092        -0.003012      0.015309      0.045239
      7.32762     24.94175      8.62109         0.034201     -0.012326     -0.015060
      0.10507      3.31631      4.14044        -0.016292     -0.006679     -0.024242
      2.03706      3.30786      0.59237        -0.000252      0.007062      0.004452
      0.10264      3.31244      9.60629         0.006675      0.002766     -0.004223
      2.03447      3.30678      6.06011         0.017373      0.015358      0.016193
      0.10288      3.31316     15.07222        -0.009120      0.004102      0.011863
      2.03753      3.30665     11.53317        -0.008799      0.005079     -0.013645
      3.96903      3.30514      4.13397         0.024988      0.025275     -0.002710
      5.90024      3.30407      0.59419        -0.015182      0.023742     -0.014170
      3.97246      3.30872      9.60145         0.000679      0.000875      0.015642
      5.90194      3.30549      6.06895         0.009519      0.037812     -0.022715
      3.97183      3.30823     15.07171        -0.001636      0.011005      0.003678
      5.90066      3.30705     11.53703        -0.003294      0.018903     -0.030072
      0.10643     19.53837      3.32306        -0.027471      0.008540      0.006033
      2.03789     19.54983      6.87274        -0.001417     -0.010945      0.003084
      0.09993     19.53975      8.79868        -0.005708      0.002222     -0.007731
      2.03553     19.54321     12.33818        -0.011674     -0.000943      0.022743
      0.10045     19.54316     14.26391        -0.009992     -0.007488     -0.016667
      2.03567     19.54588      1.40447        -0.013221     -0.004876      0.008397
      3.97199     19.54546      3.33024        -0.001569     -0.009770     -0.019865
      5.89840     19.55360      6.86612        -0.001581     -0.028806      0.014804
      3.97298     19.54450      8.79897         0.003591     -0.016033      0.004408
      5.89958     19.55071     12.33299        -0.014298     -0.014683      0.028451
      3.96948     19.54601     14.26576        -0.007227     -0.014691     -0.015073
      5.90146     19.54975      1.39778        -0.014257     -0.028177      0.034509
      7.07517      3.23366      4.78265         0.009132      0.001566      0.017222
      1.27842      3.23403     -0.05780        -0.009021     -0.006966     -0.010955
      7.07675      3.24283     10.25507        -0.005767     -0.017360      0.015691
      1.27139      3.23337      5.41456         0.014545     -0.001063     -0.021939
      7.07519      3.24079     15.71932         0.015735     -0.019386      0.008774
      1.27753      3.23233     10.88367         0.019302     -0.001206      0.006791
      3.21338      3.23518      4.78759        -0.028369     -0.024394      0.019477
      5.14257      3.23574     -0.05934         0.013853     -0.018320      0.004698
      3.21366      3.23332     10.25109        -0.001687     -0.007890      0.003209
      5.14882      3.24257      5.41174        -0.023773     -0.032280     -0.003459
      3.21140      3.23367     15.71966         0.003583     -0.009647      0.010935
      5.14357      3.23800     10.88345         0.017484     -0.011193      0.010536
      7.07523     19.61569      2.68051         0.018816      0.006915     -0.009443
      1.27630     19.62618      7.51961         0.018317      0.002074      0.001987
      7.07468     19.61244      8.14931         0.004657      0.013892     -0.009186
      1.27613     19.61874     12.98829         0.014125      0.003470     -0.007965
      7.07409     19.61211     13.61443         0.014597      0.020535     -0.002590
      1.27207     19.61865      2.05113         0.035649      0.001238      0.000461
      3.21271     19.61672      2.67994        -0.001819      0.016936     -0.005970
      5.14121     19.61476      7.52024         0.009342      0.021516      0.007542
      3.21514     19.62189      8.14846        -0.020272      0.012047     -0.006967
      5.14205     19.62022     12.98639         0.019840      0.013271     -0.010656
      3.21030     19.61628     13.61502         0.008109      0.010520     -0.000864
      5.14515     19.61401      2.05308         0.011373      0.023319     -0.013141
      6.62313     27.03052     10.37444         0.031120     -0.005711      0.024799
      5.48464     26.19771     11.45958        -0.013947      0.009746     -0.010529
      7.23488     26.18374     11.82199        -0.050765     -0.006790      0.006836
      7.05115     23.48992     11.71966        -0.052019      0.014821      0.004233
      5.31675     23.75736     11.38058        -0.018421     -0.008508     -0.012132
      6.31752     22.84863     10.22439         0.034174     -0.001544      0.021132
      6.35953     27.15900      7.18758         0.021919      0.003234     -0.028026
      6.56399     26.42025      5.57564        -0.039416      0.013752     -0.024831
      4.96176     26.42092      6.36664        -0.023965      0.007204      0.014463
      4.79790     23.93571      6.28706        -0.015003     -0.006635      0.015866
      6.38959     23.77744      5.49045        -0.040681     -0.007333     -0.025858
      6.08405     22.96970      7.05141         0.022401     -0.009988     -0.026865
      0.46304     26.15965      8.59245        -0.008579     -0.024227     -0.003619
      0.30034     23.62676      8.50418        -0.010180      0.027472     -0.003016
      6.63175     24.93163     10.20468         0.040554      0.009330     -0.060160
      6.36313     25.05301      7.19097         0.019667      0.009040      0.044728
      6.48927     26.13644     11.00110         0.016346     -0.006952      0.024171
      6.31811     23.70559     10.91405         0.019019     -0.021383      0.037653
      6.04727     26.31852      6.55090         0.026567     -0.077588      0.003521
      5.88716     23.88383      6.47272         0.019813      0.064128     -0.009845
 -----------------------------------------------------------------------------------
    total drift:                               -0.025703      0.169006      0.057120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7075112227 eV

  energy  without entropy=     -902.7969447507  energy(sigma->0) =     -902.73732240
 
 d Force = 0.2545251E-02[ 0.197E-02, 0.312E-02]  d Energy = 0.2537762E-02 0.749E-05
 d Force =-0.5911210E+01[-0.590E+01,-0.592E+01]  d Ewald  =-0.5911206E+01-0.429E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002538  1 .order   -0.002545   -0.003121   -0.001970
  (g-gl).g = 0.859E-02      g.g   = 0.861E-02  gl.gl    = 0.957E-02
 g(Force)  = 0.861E-02   g(Stress)= 0.000E+00 ortho     = 0.318E-03
 gamma     =   0.89712
 trial     =   0.35081
 opt step  =   0.95146  (harmonic =   0.95146) maximal distance =0.01512607
 next E    =  -902.709205   (d E  =  -0.00423)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  101(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.1086068E-02  (-0.1254732E+00)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.7270890 magnetization 

  free energy =  -0.902706420590E+03  energy without entropy=  -0.902797628051E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  101(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3096229E-02  (-0.3441984E-02)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.7306546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8997
  0.8997

  free energy =  -0.902709516819E+03  energy without entropy=  -0.902797271643E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  101(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.5687466E-04  (-0.9593637E-04)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.7288921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8898
  0.8898  0.8898

  free energy =  -0.902709459944E+03  energy without entropy=  -0.902802295527E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  101(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.8960284E-05  (-0.6489090E-04)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.7321052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1867
  2.2164  1.0061  0.3377

  free energy =  -0.902709450984E+03  energy without entropy=  -0.902795271195E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  101(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1427906E-03  (-0.4834793E-04)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.7305091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1013
  2.3523  0.8580  0.8580  0.3370

  free energy =  -0.902709308193E+03  energy without entropy=  -0.902799275241E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  101(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1231027E-04  (-0.1468231E-04)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.7295209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0683
  2.4157  0.8885  0.8510  0.8510  0.3353

  free energy =  -0.902709320504E+03  energy without entropy=  -0.902798985530E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  101(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.5208633E-05  (-0.4547310E-05)
 number of electron     595.9999858 magnetization 
 augmentation part       -4.7295209 magnetization 

  free energy =  -0.902709315295E+03  energy without entropy=  -0.902798948482E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6437       2 -87.6437       3 -87.6454       4 -87.6460       5 -88.0271
       6 -88.0292       7 -88.0284       8 -88.0277       9 -87.6301      10 -87.6303
      11 -87.6342      12 -87.6316      13 -87.6518      14 -87.6504      15 -87.6551
      16 -87.6545      17 -87.6460      18 -87.6450      19 -87.6463      20 -87.6469
      21 -88.0184      22 -88.0236      23 -88.0226      24 -88.0236      25 -87.6286
      26 -87.6285      27 -87.6289      28 -87.6321      29 -87.6531      30 -87.6538
      31 -87.6542      32 -87.6557      33 -87.6444      34 -87.6447      35 -87.6460
      36 -87.6452      37 -88.0218      38 -88.0179      39 -88.0243      40 -88.0230
      41 -87.6317      42 -87.6301      43 -87.6311      44 -87.6288      45 -87.6528
      46 -87.6539      47 -87.6537      48 -87.6560      49 -87.6463      50 -87.6459
      51 -87.6457      52 -87.6458      53 -88.0242      54 -88.0286      55 -88.0260
      56 -88.0291      57 -87.6347      58 -87.6331      59 -87.6343      60 -87.6337
      61 -87.6550      62 -87.6551      63 -87.6561      64 -87.6561      65 -87.6463
      66 -87.6462      67 -87.6460      68 -87.6471      69 -88.0244      70 -88.0224
      71 -88.0219      72 -88.0200      73 -87.6282      74 -87.6306      75 -87.6301
      76 -87.6340      77 -87.6554      78 -87.6532      79 -87.6564      80 -87.6567
      81 -87.6458      82 -87.6459      83 -87.6467      84 -87.6461      85 -88.0233
      86 -88.0229      87 -88.0209      88 -88.0177      89 -87.6322      90 -87.6288
      91 -87.6347      92 -87.6322      93 -87.6533      94 -87.6555      95 -87.6541
      96 -87.6562      97 -86.2217      98 -74.8264      99 -74.8252     100 -74.8276
     101 -74.8121     102 -74.8126     103 -74.8189     104 -74.8253     105 -74.8167
     106 -74.8252     107 -74.8139     108 -74.8241     109 -74.8146     110 -74.8260
     111 -74.8199     112 -74.8181     113 -74.8138     114 -74.8167     115 -74.8065
     116 -74.8222     117 -74.8173     118 -74.8229     119 -74.8179     120 -74.8176
     121 -74.8057     122 -38.2168     123 -38.2156     124 -38.2296     125 -38.1816
     126 -38.1942     127 -38.2053     128 -38.2032     129 -38.1967     130 -38.2114
     131 -38.2024     132 -38.2003     133 -38.2032     134 -38.2165     135 -38.2047
     136 -38.2183     137 -38.2030     138 -38.2045     139 -38.1789     140 -38.2012
     141 -38.1987     142 -38.2044     143 -38.2018     144 -38.1950     145 -38.1875
     146 -35.0002     147 -34.7585     148 -34.6672     149 -34.6587     150 -34.7567
     151 -34.9851     152 -34.9849     153 -34.6818     154 -34.7537     155 -34.7423
     156 -34.6719     157 -34.9797     158 -33.4416     159 -33.4350     160 -65.9995
     161 -66.0152     162 -52.1165     163 -52.1113     164 -52.1189     165 -52.1132
 
 
 
 E-fermi :   2.2499     XC(G=0):  -6.8064     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4967      2.00000
      2     -19.4939      2.00000
      3     -19.4668      2.00000
      4     -19.4665      2.00000
      5     -19.4646      2.00000
      6     -19.4630      2.00000
      7     -19.0203      2.00000
      8     -19.0176      2.00000
      9     -19.0170      2.00000
     10     -19.0154      2.00000
     11     -19.0133      2.00000
     12     -19.0076      2.00000
     13     -19.0073      2.00000
     14     -19.0068      2.00000
     15     -19.0057      2.00000
     16     -19.0054      2.00000
     17     -19.0033      2.00000
     18     -18.9954      2.00000
     19     -18.6072      2.00000
     20     -18.6021      2.00000
     21     -18.6015      2.00000
     22     -18.5978      2.00000
     23     -18.5630      2.00000
     24     -18.5587      2.00000
     25     -15.4335      2.00000
     26     -15.1984      2.00000
     27     -10.5401      2.00000
     28     -10.4820      2.00000
     29     -10.2451      2.00000
     30      -9.9143      2.00000
     31      -9.7756      2.00000
     32      -9.7749      2.00000
     33      -9.4650      2.00000
     34      -9.4635      2.00000
     35      -9.4444      2.00000
     36      -9.0403      2.00000
     37      -9.0384      2.00000
     38      -8.9254      2.00000
     39      -8.7514      2.00000
     40      -8.6185      2.00000
     41      -8.6157      2.00000
     42      -8.4050      2.00000
     43      -8.4041      2.00000
     44      -8.3550      2.00000
     45      -8.2904      2.00000
     46      -8.2898      2.00000
     47      -8.2679      2.00000
     48      -8.2663      2.00000
     49      -8.1275      2.00000
     50      -8.1246      2.00000
     51      -8.1239      2.00000
     52      -8.1224      2.00000
     53      -8.1137      2.00000
     54      -8.1135      2.00000
     55      -8.0992      2.00000
     56      -8.0470      2.00000
     57      -8.0416      2.00000
     58      -8.0271      2.00000
     59      -8.0261      2.00000
     60      -8.0251      2.00000
     61      -8.0199      2.00000
     62      -8.0187      2.00000
     63      -8.0159      2.00000
     64      -7.8122      2.00000
     65      -7.8090      2.00000
     66      -7.8080      2.00000
     67      -7.8061      2.00000
     68      -7.7844      2.00000
     69      -7.7785      2.00000
     70      -7.6854      2.00000
     71      -7.4338      2.00000
     72      -7.4300      2.00000
     73      -7.4020      2.00000
     74      -7.4001      2.00000
     75      -7.3994      2.00000
     76      -7.3987      2.00000
     77      -7.1867      2.00000
     78      -7.1828      2.00000
     79      -7.1762      2.00000
     80      -7.1715      2.00000
     81      -6.9864      2.00000
     82      -6.9838      2.00000
     83      -6.9781      2.00000
     84      -6.8837      2.00000
     85      -6.8827      2.00000
     86      -6.7833      2.00000
     87      -6.7823      2.00000
     88      -6.7817      2.00000
     89      -6.7810      2.00000
     90      -6.4504      2.00000
     91      -6.1886      2.00000
     92      -6.1836      2.00000
     93      -6.1530      2.00000
     94      -6.1525      2.00000
     95      -6.1327      2.00000
     96      -6.0900      2.00000
     97      -6.0894      2.00000
     98      -6.0533      2.00000
     99      -6.0525      2.00000
    100      -6.0507      2.00000
    101      -6.0503      2.00000
    102      -6.0485      2.00000
    103      -5.6920      2.00000
    104      -5.4810      2.00000
    105      -5.4736      2.00000
    106      -5.4344      2.00000
    107      -5.4276      2.00000
    108      -5.3898      2.00000
    109      -5.3884      2.00000
    110      -5.3870      2.00000
    111      -5.3859      2.00000
    112      -5.1230      2.00000
    113      -5.1227      2.00000
    114      -5.1226      2.00000
    115      -5.1226      2.00000
    116      -5.0818      2.00000
    117      -5.0171      2.00000
    118      -5.0167      2.00000
    119      -4.8674      2.00000
    120      -4.8605      2.00000
    121      -4.8602      2.00000
    122      -4.8596      2.00000
    123      -4.6957      2.00000
    124      -4.6934      2.00000
    125      -4.6901      2.00000
    126      -4.6885      2.00000
    127      -4.6670      2.00000
    128      -4.6649      2.00000
    129      -4.6619      2.00000
    130      -4.6600      2.00000
    131      -4.6563      2.00000
    132      -4.5053      2.00000
    133      -4.3954      2.00000
    134      -4.3920      2.00000
    135      -4.3492      2.00000
    136      -4.3488      2.00000
    137      -4.2874      2.00000
    138      -4.1486      2.00000
    139      -4.1482      2.00000
    140      -4.0869      2.00000
    141      -4.0862      2.00000
    142      -4.0596      2.00000
    143      -4.0005      2.00000
    144      -3.9982      2.00000
    145      -3.8680      2.00000
    146      -3.7393      2.00000
    147      -3.7389      2.00000
    148      -3.5973      2.00000
    149      -3.5967      2.00000
    150      -3.4053      2.00000
    151      -3.4046      2.00000
    152      -3.3944      2.00000
    153      -3.3939      2.00000
    154      -3.3908      2.00000
    155      -3.3890      2.00000
    156      -3.3870      2.00000
    157      -3.3581      2.00000
    158      -3.3515      2.00000
    159      -3.3478      2.00000
    160      -3.3455      2.00000
    161      -3.3435      2.00000
    162      -3.3243      2.00000
    163      -3.0834      2.00000
    164      -3.0830      2.00000
    165      -3.0405      2.00000
    166      -2.9152      2.00000
    167      -2.9146      2.00000
    168      -2.8451      2.00000
    169      -2.8416      2.00000
    170      -2.8400      2.00000
    171      -2.8371      2.00000
    172      -2.6800      2.00000
    173      -2.6782      2.00000
    174      -2.6721      2.00000
    175      -2.6704      2.00000
    176      -2.6503      2.00000
    177      -2.5740      2.00000
    178      -2.5199      2.00000
    179      -2.5028      2.00000
    180      -2.5019      2.00000
    181      -2.4476      2.00000
    182      -2.4415      2.00000
    183      -2.4407      2.00000
    184      -2.4383      2.00000
    185      -2.4375      2.00000
    186      -2.4318      2.00000
    187      -2.4291      2.00000
    188      -2.4268      2.00000
    189      -2.4250      2.00000
    190      -2.4243      2.00000
    191      -2.4125      2.00000
    192      -2.3288      2.00000
    193      -2.3260      2.00000
    194      -2.3241      2.00000
    195      -2.3230      2.00000
    196      -2.3102      2.00000
    197      -2.1093      2.00000
    198      -2.1090      2.00000
    199      -2.0935      2.00000
    200      -2.0931      2.00000
    201      -2.0640      2.00000
    202      -2.0473      2.00000
    203      -1.9763      2.00000
    204      -1.9759      2.00000
    205      -1.9745      2.00000
    206      -1.9740      2.00000
    207      -1.9165      2.00000
    208      -1.8658      2.00000
    209      -1.8654      2.00000
    210      -1.8649      2.00000
    211      -1.8646      2.00000
    212      -1.7836      2.00000
    213      -1.7823      2.00000
    214      -1.6729      2.00000
    215      -1.6717      2.00000
    216      -1.6417      2.00000
    217      -1.6019      2.00000
    218      -1.4623      2.00000
    219      -1.4610      2.00000
    220      -1.4517      2.00000
    221      -1.3796      2.00000
    222      -1.2959      2.00000
    223      -1.2941      2.00000
    224      -1.2936      2.00000
    225      -1.2618      2.00000
    226      -1.2615      2.00000
    227      -1.2260      2.00000
    228      -1.1081      2.00000
    229      -1.1072      2.00000
    230      -1.1050      2.00000
    231      -1.1043      2.00000
    232      -1.0757      2.00000
    233      -1.0750      2.00000
    234      -1.0565      2.00000
    235      -1.0549      2.00000
    236      -1.0546      2.00000
    237      -1.0537      2.00000
    238      -0.9237      2.00000
    239      -0.9221      2.00000
    240      -0.9082      2.00000
    241      -0.8939      2.00000
    242      -0.8933      2.00000
    243      -0.8660      2.00000
    244      -0.8081      2.00000
    245      -0.8075      2.00000
    246      -0.6099      2.00000
    247      -0.6030      2.00000
    248      -0.5186      2.00000
    249      -0.5174      2.00000
    250      -0.4708      2.00000
    251      -0.4694      2.00000
    252      -0.4548      2.00000
    253      -0.4537      2.00000
    254      -0.4530      2.00000
    255      -0.4524      2.00000
    256      -0.4449      2.00000
    257      -0.3557      2.00000
    258      -0.3535      2.00000
    259      -0.3016      2.00000
    260      -0.3009      2.00000
    261      -0.2460      2.00000
    262      -0.2448      2.00000
    263      -0.2439      2.00000
    264      -0.2425      2.00000
    265      -0.1176      2.00000
    266      -0.1160      2.00000
    267      -0.0263      2.00000
    268       0.0121      2.00000
    269       0.0154      2.00000
    270       0.0719      2.00000
    271       0.1081      2.00000
    272       0.1095      2.00000
    273       0.1117      2.00000
    274       0.1125      2.00000
    275       0.1556      2.00000
    276       0.1563      2.00000
    277       0.2551      2.00000
    278       0.2563      2.00000
    279       0.3473      2.00000
    280       0.3474      2.00000
    281       0.4192      2.00000
    282       0.4198      2.00000
    283       0.4936      2.00000
    284       0.4940      2.00000
    285       0.5031      2.00000
    286       0.5039      2.00000
    287       0.5664      2.00000
    288       0.6861      2.00000
    289       0.7676      2.00000
    290       0.7694      2.00000
    291       0.7783      2.00000
    292       0.7797      2.00000
    293       0.8907      2.00000
    294       1.0019      2.00000
    295       1.2922      2.00000
    296       1.4245      2.00000
    297       1.7077      2.00086
    298       2.0829      1.99680
    299       2.3061      0.54449
    300       2.4434     -0.04290
    301       2.4439     -0.04345
    302       2.5264     -0.06478
    303       2.5266     -0.06472
    304       2.5275     -0.06439
    305       2.5290     -0.06387
    306       2.5818     -0.04068
    307       2.8046     -0.00063
    308       2.8848     -0.00007
    309       2.8856     -0.00007
    310       2.9933     -0.00000
    311       3.0945     -0.00000
    312       3.0951     -0.00000
    313       3.1909     -0.00000
    314       3.1927     -0.00000
    315       3.2015     -0.00000
    316       3.2017     -0.00000
    317       3.2794     -0.00000
    318       3.2806     -0.00000
    319       3.2806     -0.00000
    320       3.2826     -0.00000
    321       3.2839     -0.00000
    322       3.3462     -0.00000
    323       3.3493     -0.00000
    324       3.3691     -0.00000
    325       3.3694     -0.00000
    326       3.4045     -0.00000
    327       3.4057     -0.00000
    328       3.4751     -0.00000
    329       3.4810     -0.00000
    330       3.4829     -0.00000
    331       3.4833     -0.00000
    332       3.4847     -0.00000
    333       3.4866     -0.00000
    334       3.5566     -0.00000
    335       3.5572     -0.00000
    336       3.5582     -0.00000
    337       3.5587     -0.00000
    338       3.6293     -0.00000
    339       3.6312     -0.00000
    340       3.6333     -0.00000
    341       3.6345     -0.00000
    342       3.8849     -0.00000
    343       3.8850     -0.00000
    344       4.0041     -0.00000
    345       4.0357     -0.00000
    346       4.0372     -0.00000
    347       4.0378     -0.00000
    348       4.0397     -0.00000
    349       4.1264     -0.00000
    350       4.1273     -0.00000
    351       4.1317     -0.00000
    352       4.1359     -0.00000
    353       4.1389     -0.00000
    354       4.1626     -0.00000
    355       4.3598     -0.00000
    356       4.3600     -0.00000
    357       4.3611     -0.00000
    358       4.3617     -0.00000
    359       4.3664     -0.00000
    360       4.3865     -0.00000
    361       4.4240     -0.00000
    362       4.4247     -0.00000
    363       4.4617     -0.00000
    364       4.4644     -0.00000
    365       4.5301     -0.00000
    366       4.5945     -0.00000
    367       4.7265     -0.00000
    368       4.7269     -0.00000
    369       4.7519     -0.00000
    370       4.7578     -0.00000
    371       4.8066     -0.00000
    372       4.8304     -0.00000
    373       4.8307     -0.00000
    374       4.9104     -0.00000
    375       4.9454     -0.00000
    376       4.9470     -0.00000
    377       4.9492     -0.00000
    378       4.9500     -0.00000
    379       4.9791     -0.00000
    380       4.9802     -0.00000
    381       5.0522     -0.00000
    382       5.0532     -0.00000
    383       5.0758     -0.00000
    384       5.0769     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3545      2.00000
      2     -19.3516      2.00000
      3     -19.3507      2.00000
      4     -19.3495      2.00000
      5     -19.3323      2.00000
      6     -19.3317      2.00000
      7     -19.3291      2.00000
      8     -19.3279      2.00000
      9     -19.3278      2.00000
     10     -19.3265      2.00000
     11     -19.3250      2.00000
     12     -19.3244      2.00000
     13     -18.7207      2.00000
     14     -18.7174      2.00000
     15     -18.7162      2.00000
     16     -18.7156      2.00000
     17     -18.7116      2.00000
     18     -18.7114      2.00000
     19     -18.7105      2.00000
     20     -18.7095      2.00000
     21     -18.6900      2.00000
     22     -18.6873      2.00000
     23     -18.6857      2.00000
     24     -18.6840      2.00000
     25     -15.4335      2.00000
     26     -15.1983      2.00000
     27     -10.5400      2.00000
     28     -10.4820      2.00000
     29      -9.7175      2.00000
     30      -9.7172      2.00000
     31      -9.3979      2.00000
     32      -9.3971      2.00000
     33      -9.2771      2.00000
     34      -9.2767      2.00000
     35      -9.2762      2.00000
     36      -9.2760      2.00000
     37      -8.9935      2.00000
     38      -8.9923      2.00000
     39      -8.9915      2.00000
     40      -8.9905      2.00000
     41      -8.9556      2.00000
     42      -8.9535      2.00000
     43      -8.7515      2.00000
     44      -8.6336      2.00000
     45      -8.6312      2.00000
     46      -8.6310      2.00000
     47      -8.6284      2.00000
     48      -8.4754      2.00000
     49      -8.4737      2.00000
     50      -8.2814      2.00000
     51      -8.2790      2.00000
     52      -8.2786      2.00000
     53      -8.2767      2.00000
     54      -8.0992      2.00000
     55      -8.0207      2.00000
     56      -8.0197      2.00000
     57      -8.0194      2.00000
     58      -8.0191      2.00000
     59      -7.9637      2.00000
     60      -7.9623      2.00000
     61      -7.9616      2.00000
     62      -7.9581      2.00000
     63      -7.9287      2.00000
     64      -7.9277      2.00000
     65      -7.6933      2.00000
     66      -7.6927      2.00000
     67      -7.6922      2.00000
     68      -7.6916      2.00000
     69      -7.6505      2.00000
     70      -7.6483      2.00000
     71      -7.6477      2.00000
     72      -7.6445      2.00000
     73      -7.2705      2.00000
     74      -7.2677      2.00000
     75      -7.2673      2.00000
     76      -7.2647      2.00000
     77      -7.2581      2.00000
     78      -7.2550      2.00000
     79      -7.2213      2.00000
     80      -7.2200      2.00000
     81      -7.2187      2.00000
     82      -7.2172      2.00000
     83      -7.2106      2.00000
     84      -7.2081      2.00000
     85      -7.2014      2.00000
     86      -7.1966      2.00000
     87      -6.5423      2.00000
     88      -6.5416      2.00000
     89      -6.5251      2.00000
     90      -6.5218      2.00000
     91      -6.1007      2.00000
     92      -6.0992      2.00000
     93      -6.0945      2.00000
     94      -6.0932      2.00000
     95      -6.0869      2.00000
     96      -6.0866      2.00000
     97      -6.0507      2.00000
     98      -6.0020      2.00000
     99      -6.0003      2.00000
    100      -5.9935      2.00000
    101      -5.9934      2.00000
    102      -5.9224      2.00000
    103      -5.9209      2.00000
    104      -5.4811      2.00000
    105      -5.4785      2.00000
    106      -5.3301      2.00000
    107      -5.3281      2.00000
    108      -5.3206      2.00000
    109      -5.3185      2.00000
    110      -4.9950      2.00000
    111      -4.9943      2.00000
    112      -4.9926      2.00000
    113      -4.9922      2.00000
    114      -4.8463      2.00000
    115      -4.8404      2.00000
    116      -4.8082      2.00000
    117      -4.8070      2.00000
    118      -4.8058      2.00000
    119      -4.8053      2.00000
    120      -4.6577      2.00000
    121      -4.5507      2.00000
    122      -4.5502      2.00000
    123      -4.5488      2.00000
    124      -4.5481      2.00000
    125      -4.3333      2.00000
    126      -4.3325      2.00000
    127      -4.3314      2.00000
    128      -4.3312      2.00000
    129      -4.2880      2.00000
    130      -4.2826      2.00000
    131      -4.2767      2.00000
    132      -4.2445      2.00000
    133      -4.2430      2.00000
    134      -4.2394      2.00000
    135      -4.2385      2.00000
    136      -4.0626      2.00000
    137      -3.9984      2.00000
    138      -3.9287      2.00000
    139      -3.9271      2.00000
    140      -3.9265      2.00000
    141      -3.9257      2.00000
    142      -3.8689      2.00000
    143      -3.6383      2.00000
    144      -3.6337      2.00000
    145      -3.5561      2.00000
    146      -3.5551      2.00000
    147      -3.5516      2.00000
    148      -3.5508      2.00000
    149      -3.2886      2.00000
    150      -3.2874      2.00000
    151      -3.2863      2.00000
    152      -3.2861      2.00000
    153      -3.2033      2.00000
    154      -3.1995      2.00000
    155      -3.1824      2.00000
    156      -3.1783      2.00000
    157      -3.0909      2.00000
    158      -3.0896      2.00000
    159      -3.0874      2.00000
    160      -3.0860      2.00000
    161      -3.0355      2.00000
    162      -2.9957      2.00000
    163      -2.9946      2.00000
    164      -2.9938      2.00000
    165      -2.9928      2.00000
    166      -2.9528      2.00000
    167      -2.9507      2.00000
    168      -2.9494      2.00000
    169      -2.9487      2.00000
    170      -2.8981      2.00000
    171      -2.8976      2.00000
    172      -2.8969      2.00000
    173      -2.8952      2.00000
    174      -2.8698      2.00000
    175      -2.8660      2.00000
    176      -2.7689      2.00000
    177      -2.7628      2.00000
    178      -2.7380      2.00000
    179      -2.7324      2.00000
    180      -2.6161      2.00000
    181      -2.6159      2.00000
    182      -2.4588      2.00000
    183      -2.4551      2.00000
    184      -2.4390      2.00000
    185      -2.4133      2.00000
    186      -2.3471      2.00000
    187      -2.3464      2.00000
    188      -2.3437      2.00000
    189      -2.3411      2.00000
    190      -2.3220      2.00000
    191      -2.3213      2.00000
    192      -2.3193      2.00000
    193      -2.3183      2.00000
    194      -2.1776      2.00000
    195      -2.1766      2.00000
    196      -2.1740      2.00000
    197      -2.1718      2.00000
    198      -2.1533      2.00000
    199      -2.1511      2.00000
    200      -2.1501      2.00000
    201      -2.1482      2.00000
    202      -2.1419      2.00000
    203      -2.1403      2.00000
    204      -2.1384      2.00000
    205      -2.1371      2.00000
    206      -2.0675      2.00000
    207      -2.0439      2.00000
    208      -2.0406      2.00000
    209      -1.9301      2.00000
    210      -1.9293      2.00000
    211      -1.9178      2.00000
    212      -1.8875      2.00000
    213      -1.8858      2.00000
    214      -1.8851      2.00000
    215      -1.8840      2.00000
    216      -1.7287      2.00000
    217      -1.7262      2.00000
    218      -1.7248      2.00000
    219      -1.7233      2.00000
    220      -1.6663      2.00000
    221      -1.6654      2.00000
    222      -1.6368      2.00000
    223      -1.6362      2.00000
    224      -1.6359      2.00000
    225      -1.6349      2.00000
    226      -1.6174      2.00000
    227      -1.6149      2.00000
    228      -1.5225      2.00000
    229      -1.5213      2.00000
    230      -1.5205      2.00000
    231      -1.5200      2.00000
    232      -1.4505      2.00000
    233      -1.3814      2.00000
    234      -1.3116      2.00000
    235      -1.3103      2.00000
    236      -1.2079      2.00000
    237      -1.2071      2.00000
    238      -1.2065      2.00000
    239      -1.2047      2.00000
    240      -1.1360      2.00000
    241      -1.1349      2.00000
    242      -1.0336      2.00000
    243      -1.0300      2.00000
    244      -1.0245      2.00000
    245      -1.0218      2.00000
    246      -0.9911      2.00000
    247      -0.9889      2.00000
    248      -0.9747      2.00000
    249      -0.9731      2.00000
    250      -0.9699      2.00000
    251      -0.9689      2.00000
    252      -0.8638      2.00000
    253      -0.6390      2.00000
    254      -0.6373      2.00000
    255      -0.5812      2.00000
    256      -0.5809      2.00000
    257      -0.5808      2.00000
    258      -0.5806      2.00000
    259      -0.5273      2.00000
    260      -0.5266      2.00000
    261      -0.5246      2.00000
    262      -0.5239      2.00000
    263      -0.5132      2.00000
    264      -0.5130      2.00000
    265      -0.5118      2.00000
    266      -0.5117      2.00000
    267      -0.3858      2.00000
    268      -0.3838      2.00000
    269      -0.2629      2.00000
    270      -0.2623      2.00000
    271      -0.2616      2.00000
    272      -0.2600      2.00000
    273      -0.1650      2.00000
    274      -0.1633      2.00000
    275      -0.0990      2.00000
    276      -0.0965      2.00000
    277      -0.0708      2.00000
    278      -0.0699      2.00000
    279       0.0198      2.00000
    280       0.0221      2.00000
    281       0.0231      2.00000
    282       0.0251      2.00000
    283       0.0988      2.00000
    284       0.0992      2.00000
    285       0.1015      2.00000
    286       0.1023      2.00000
    287       0.4256      2.00000
    288       0.4265      2.00000
    289       0.4272      2.00000
    290       0.4273      2.00000
    291       0.5969      2.00000
    292       0.5975      2.00000
    293       0.5976      2.00000
    294       0.5985      2.00000
    295       0.6474      2.00000
    296       0.6499      2.00000
    297       1.7031      2.00076
    298       2.0867      1.98806
    299       2.4946     -0.07092
    300       2.4969     -0.07088
    301       2.7602     -0.00183
    302       2.7610     -0.00180
    303       3.0126     -0.00000
    304       3.0141     -0.00000
    305       3.3124     -0.00000
    306       3.3160     -0.00000
    307       3.3171     -0.00000
    308       3.3176     -0.00000
    309       3.3183     -0.00000
    310       3.3187     -0.00000
    311       3.4170     -0.00000
    312       3.4178     -0.00000
    313       3.4182     -0.00000
    314       3.4188     -0.00000
    315       3.6439     -0.00000
    316       3.6468     -0.00000
    317       3.6640     -0.00000
    318       3.6650     -0.00000
    319       3.6658     -0.00000
    320       3.6670     -0.00000
    321       3.6966     -0.00000
    322       3.6971     -0.00000
    323       3.7013     -0.00000
    324       3.7044     -0.00000
    325       3.7774     -0.00000
    326       3.7776     -0.00000
    327       3.7784     -0.00000
    328       3.7793     -0.00000
    329       4.0623     -0.00000
    330       4.0634     -0.00000
    331       4.0644     -0.00000
    332       4.0651     -0.00000
    333       4.1123     -0.00000
    334       4.1131     -0.00000
    335       4.2045     -0.00000
    336       4.2049     -0.00000
    337       4.2190     -0.00000
    338       4.2199     -0.00000
    339       4.3976     -0.00000
    340       4.3986     -0.00000
    341       4.3996     -0.00000
    342       4.4008     -0.00000
    343       4.4929     -0.00000
    344       4.4938     -0.00000
    345       4.4952     -0.00000
    346       4.4954     -0.00000
    347       4.4966     -0.00000
    348       4.4987     -0.00000
    349       4.5479     -0.00000
    350       4.5485     -0.00000
    351       4.5487     -0.00000
    352       4.5495     -0.00000
    353       4.5902     -0.00000
    354       4.5956     -0.00000
    355       4.8247     -0.00000
    356       4.8254     -0.00000
    357       4.8267     -0.00000
    358       4.8273     -0.00000
    359       4.9537     -0.00000
    360       4.9557     -0.00000
    361       4.9947     -0.00000
    362       4.9955     -0.00000
    363       4.9962     -0.00000
    364       4.9964     -0.00000
    365       5.0005     -0.00000
    366       5.0027     -0.00000
    367       5.1275     -0.00000
    368       5.1299     -0.00000
    369       5.1331     -0.00000
    370       5.1336     -0.00000
    371       5.1490     -0.00000
    372       5.1548     -0.00000
    373       5.3154     -0.00000
    374       5.3204     -0.00000
    375       5.3583     -0.00000
    376       5.3597     -0.00000
    377       5.3615     -0.00000
    378       5.3617     -0.00000
    379       5.4157     -0.00000
    380       5.4162     -0.00000
    381       5.4171     -0.00000
    382       5.4183     -0.00000
    383       5.6467     -0.00000
    384       5.6473     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.862  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003   0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23636.75903-33728.32540 24078.01384    56.00715   -56.58733   101.38909
  Hartree 30504.41310-24564.50841 29836.75226    36.24323   -49.52684    71.67308
  E(xc)   -2173.92454 -2177.14153 -2170.88358     0.07017    -0.02373     0.08289
  Local  -61564.87604 50785.53916-61254.19221   -89.79839   105.35121  -170.61661
  n-local  2965.66064  2971.69238  2983.13384     0.68499     0.25784     0.74391
  augment  -398.33819  -385.46722  -397.62143    -0.09654     0.03713    -0.09646
  Kinetic  6762.32226  6815.07533  6612.42960    -3.03783     0.31432    -3.14497
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.6327402    -20.7846790    -50.0166865      0.0727807     -0.1774024      0.0309275
  in kB       -2.4984941     -9.2193848    -22.1857204      0.0322831     -0.0786897      0.0137184
  external PRESSURE =     -11.3011998 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.664E-02 0.273E+02 0.165E+01   0.778E-02 -.273E+02 -.169E+01   -.245E-02 -.428E-01 0.718E-01   0.135E-04 -.622E-03 -.133E-03
   -.737E-02 -.162E+02 0.171E+01   0.784E-02 0.162E+02 -.166E+01   -.151E-02 0.547E-01 -.737E-01   0.155E-04 0.194E-03 0.807E-04
   -.222E-01 0.273E+02 0.153E+01   0.228E-01 -.272E+02 -.150E+01   -.168E-02 -.497E-01 -.726E-01   -.134E-03 -.327E-03 -.104E-04
   -.145E-01 -.166E+02 0.847E+00   0.140E-01 0.166E+02 -.882E+00   -.119E-02 0.599E-01 0.669E-01   -.665E-04 0.163E-03 -.865E-05
   0.130E+01 -.149E+03 -.370E+02   -.129E+01 0.148E+03 0.383E+02   -.956E-02 0.139E+01 -.133E+01   -.327E-03 -.997E-03 -.678E-03
   0.258E+01 0.164E+03 0.594E+02   -.258E+01 -.163E+03 -.607E+02   0.952E-03 -.142E+01 0.136E+01   0.841E-04 0.187E-02 0.208E-03
   0.197E+01 -.143E+03 0.648E+02   -.198E+01 0.142E+03 -.661E+02   -.105E-01 0.137E+01 0.132E+01   -.671E-04 0.298E-03 -.216E-03
   0.271E+01 0.168E+03 -.475E+02   -.269E+01 -.166E+03 0.488E+02   -.284E-01 -.140E+01 -.132E+01   -.245E-03 0.372E-03 0.412E-03
   0.260E+00 0.109E+03 0.618E+01   -.242E+00 -.109E+03 -.676E+01   -.158E-01 0.219E+00 0.572E+00   -.149E-03 0.122E-02 -.488E-03
   0.200E+00 -.101E+03 0.380E+01   -.169E+00 0.101E+03 -.323E+01   -.292E-01 -.240E+00 -.557E+00   -.121E-03 -.303E-03 0.262E-03
   0.297E+00 0.107E+03 0.173E+01   -.251E+00 -.107E+03 -.119E+01   -.529E-01 0.308E+00 -.525E+00   -.426E-03 0.113E-02 -.205E-03
   0.224E+00 -.103E+03 0.491E+01   -.193E+00 0.104E+03 -.546E+01   -.223E-01 -.260E+00 0.538E+00   -.289E-03 -.838E-03 0.206E-03
   -.564E-01 -.589E+02 0.319E+01   0.520E-01 0.588E+02 -.320E+01   0.288E-02 0.122E-01 0.520E-01   -.952E-04 0.400E-03 -.277E-03
   -.689E-01 0.711E+02 0.234E+01   0.533E-01 -.710E+02 -.233E+01   0.896E-02 0.322E-01 -.716E-01   -.486E-04 -.722E-03 0.661E-03
   -.633E-01 -.574E+02 0.343E+01   0.533E-01 0.573E+02 -.345E+01   0.711E-02 0.375E-01 -.295E-01   -.166E-03 -.315E-04 0.146E-04
   -.540E-01 0.718E+02 0.882E+00   0.524E-01 -.717E+02 -.853E+00   -.585E-03 -.365E-01 0.196E-01   -.270E-03 -.260E-03 -.153E-03
   -.650E-02 0.273E+02 -.804E+00   0.623E-02 -.272E+02 0.763E+00   -.197E-02 -.610E-01 0.686E-01   -.334E-04 -.339E-03 -.111E-03
   -.176E-01 -.144E+02 0.200E+00   0.183E-01 0.144E+02 -.153E+00   -.198E-02 0.511E-01 -.700E-01   0.545E-06 0.270E-03 0.126E-03
   -.307E-02 0.273E+02 -.139E+01   0.574E-02 -.273E+02 0.143E+01   -.380E-02 -.628E-01 -.678E-01   -.566E-04 -.200E-03 -.576E-04
   -.156E-01 -.147E+02 0.114E+01   0.174E-01 0.146E+02 -.117E+01   -.210E-02 0.645E-01 0.697E-01   -.127E-03 0.904E-04 -.520E-04
   0.185E+00 -.132E+03 -.576E+02   -.190E+00 0.131E+03 0.588E+02   0.309E-02 0.138E+01 -.129E+01   -.524E-04 -.971E-03 -.911E-04
   0.150E+01 0.150E+03 0.519E+02   -.149E+01 -.149E+03 -.532E+02   -.192E-01 -.138E+01 0.132E+01   0.126E-03 0.498E-03 -.104E-03
   0.147E+01 -.140E+03 0.393E+02   -.149E+01 0.139E+03 -.406E+02   0.658E-02 0.139E+01 0.130E+01   -.352E-03 -.586E-03 -.201E-03
   0.182E+01 0.152E+03 -.467E+02   -.183E+01 -.151E+03 0.480E+02   0.122E-01 -.135E+01 -.129E+01   0.458E-04 -.272E-03 0.674E-04
   0.185E+00 0.105E+03 -.127E+00   -.153E+00 -.105E+03 -.438E+00   -.336E-01 0.283E+00 0.555E+00   -.149E-03 0.115E-02 -.325E-03
   -.149E+00 -.897E+02 -.102E+01   0.166E+00 0.900E+02 0.160E+01   -.151E-01 -.292E+00 -.561E+00   -.178E-03 -.983E-03 0.304E-03
   0.255E+00 0.107E+03 -.576E+01   -.219E+00 -.107E+03 0.630E+01   -.347E-01 0.305E+00 -.521E+00   -.710E-04 0.109E-02 -.265E-03
   0.230E+00 -.919E+02 0.628E+01   -.186E+00 0.922E+02 -.682E+01   -.410E-01 -.266E+00 0.532E+00   -.414E-03 -.115E-02 0.185E-03
   -.983E-01 -.556E+02 -.181E+01   0.931E-01 0.556E+02 0.181E+01   0.269E-02 0.178E-01 0.483E-01   -.126E-03 0.323E-03 -.478E-03
   -.102E-01 0.687E+02 0.339E+00   0.147E-01 -.686E+02 -.347E+00   -.380E-02 -.244E-01 -.353E-01   -.837E-04 -.434E-03 0.252E-03
   -.911E-01 -.569E+02 -.266E+01   0.788E-01 0.568E+02 0.265E+01   0.672E-02 0.456E-01 -.259E-01   -.143E-03 -.146E-03 0.178E-03
   -.910E-01 0.691E+02 0.110E+01   0.758E-01 -.690E+02 -.107E+01   0.109E-01 -.647E-01 0.103E-02   -.182E-03 -.101E-03 -.914E-04
   0.483E-02 0.276E+02 -.956E+00   -.219E-02 -.275E+02 0.910E+00   -.336E-02 -.498E-01 0.811E-01   0.627E-04 -.356E-03 -.898E-04
   -.164E-02 -.160E+02 -.180E+01   0.319E-02 0.160E+02 0.184E+01   -.258E-02 0.634E-01 -.756E-01   -.245E-05 0.232E-03 0.788E-04
   -.118E-01 0.276E+02 -.646E-01   0.106E-01 -.275E+02 0.101E+00   -.128E-02 -.481E-01 -.753E-01   -.124E-03 -.350E-03 0.112E-03
   -.881E-02 -.154E+02 -.205E+01   0.879E-02 0.154E+02 0.201E+01   -.143E-02 0.520E-01 0.782E-01   -.704E-04 0.189E-03 -.222E-04
   0.161E+01 -.160E+03 -.600E+02   -.163E+01 0.158E+03 0.613E+02   0.206E-01 0.139E+01 -.134E+01   -.181E-03 -.633E-03 0.551E-03
   0.195E+01 0.162E+03 0.433E+02   -.195E+01 -.161E+03 -.446E+02   0.624E-03 -.134E+01 0.130E+01   -.213E-04 0.639E-03 -.664E-03
   0.211E+01 -.163E+03 0.504E+02   -.210E+01 0.161E+03 -.517E+02   -.114E-01 0.135E+01 0.132E+01   -.303E-03 -.211E-03 0.326E-03
   0.211E+01 0.159E+03 -.602E+02   -.212E+01 -.158E+03 0.615E+02   0.665E-02 -.139E+01 -.133E+01   -.237E-03 -.416E-05 -.698E-04
   0.372E+00 0.112E+03 -.452E+00   -.329E+00 -.112E+03 -.114E+00   -.346E-01 0.285E+00 0.532E+00   0.108E-03 0.151E-02 -.269E-03
   0.276E+00 -.998E+02 -.837E+01   -.230E+00 0.100E+03 0.894E+01   -.350E-01 -.282E+00 -.560E+00   -.647E-04 -.119E-02 0.350E-03
   0.277E+00 0.113E+03 -.220E+01   -.249E+00 -.113E+03 0.275E+01   -.296E-01 0.293E+00 -.523E+00   -.315E-03 0.168E-02 0.127E-03
   0.184E+00 -.964E+02 -.511E+01   -.150E+00 0.967E+02 0.456E+01   -.319E-01 -.299E+00 0.526E+00   0.269E-04 -.100E-02 0.290E-03
   -.726E-01 -.611E+02 -.227E+01   0.561E-01 0.610E+02 0.228E+01   0.825E-02 0.242E-01 0.444E-01   -.610E-04 0.297E-03 -.136E-03
   -.456E-01 0.712E+02 -.180E+01   0.305E-01 -.711E+02 0.179E+01   0.769E-02 -.403E-01 -.312E-01   -.406E-04 -.348E-03 0.432E-03
   -.392E-01 -.617E+02 -.847E-01   0.357E-01 0.616E+02 0.670E-01   0.199E-02 0.353E-01 -.439E-01   -.167E-03 0.125E-03 0.102E-03
   -.176E-01 0.704E+02 -.252E+01   0.159E-01 -.704E+02 0.254E+01   0.111E-03 -.633E-01 0.292E-01   -.156E-03 -.104E-03 -.186E-03
   0.364E-02 0.274E+02 0.166E+01   -.450E-02 -.273E+02 -.169E+01   -.110E-02 -.495E-01 0.643E-01   -.195E-04 -.280E-03 -.404E-04
   0.101E-01 -.163E+02 0.169E+01   -.739E-02 0.162E+02 -.166E+01   -.298E-02 0.534E-01 -.672E-01   -.179E-04 0.255E-03 0.474E-04
   0.229E-01 0.272E+02 0.154E+01   -.206E-01 -.272E+02 -.150E+01   -.285E-02 -.494E-01 -.718E-01   0.137E-03 -.420E-03 -.450E-04
   0.148E-01 -.166E+02 0.852E+00   -.133E-01 0.166E+02 -.885E+00   -.253E-02 0.556E-01 0.667E-01   0.609E-04 0.269E-03 0.399E-04
   0.383E+01 -.149E+03 -.365E+02   -.379E+01 0.148E+03 0.378E+02   -.463E-01 0.137E+01 -.132E+01   0.109E-02 0.489E-03 -.998E-04
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   0.492E+02 -.390E+02 0.125E+03   -.504E+02 0.363E+02 -.127E+03   0.133E+01 0.261E+01 0.202E+01   0.627E-03 0.504E-02 0.183E-02
 -----------------------------------------------------------------------------------------------
   0.456E+03 0.786E-01 -.839E+00   -.291E-12 0.234E-11 0.426E-13   -.456E+03 0.699E-01 0.908E+00   0.110E+00 0.175E-01 0.857E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.001128      0.000768      0.024963
      0.00000     12.39458      3.05075        -0.000857      0.011626     -0.026181
      1.93346     10.46111      5.78509        -0.001020     -0.012684     -0.036946
      1.93346     12.39458      1.68358        -0.001525      0.015540      0.031792
      0.02988     18.23949      4.40870        -0.001822     -0.002382     -0.031656
      0.02241      4.61795      3.05602         0.000904     -0.029757      0.049431
      1.96361     18.24724      5.79588        -0.020356     -0.018672      0.007404
      1.95651      4.61105      1.67061        -0.005882     -0.002988     -0.012688
     -0.00771      6.59551      4.40408         0.002270     -0.043980     -0.009527
     -0.00181     16.26033      3.06173         0.001960      0.044066      0.014770
      1.92714      6.59053      5.79432        -0.007294     -0.012771      0.012416
      1.93077     16.26471      1.67004         0.008602      0.018366     -0.010567
      0.00000     14.32804      4.41792        -0.001465     -0.051012      0.045927
      0.00000      8.52765      3.05075        -0.006469      0.075069     -0.060330
      1.93346     14.32804      5.78509        -0.002960     -0.034722     -0.055619
      1.93346      8.52765      1.68358        -0.002277      0.041541      0.047813
      0.00000     10.46111      9.88659        -0.002107     -0.013443      0.026643
      0.00000     12.39458      8.51942        -0.001102      0.011530     -0.023615
      1.93346     10.46111     11.25376        -0.001018     -0.015796     -0.026614
      1.93346     12.39458      7.15225        -0.000332      0.016119      0.034055
      0.02411     18.23409      9.87724        -0.001761      0.007103     -0.014424
      0.03041      4.61426      8.52452        -0.009002      0.008258      0.022766
      1.95753     18.23764     11.26331        -0.011402      0.008857      0.018894
      1.96201      4.60990      7.13693        -0.001456      0.008751      0.004222
     -0.00064      6.59039      9.87244        -0.002273     -0.012772     -0.010819
     -0.00331     16.26024      8.52849         0.002428      0.020833      0.022811
      1.93175      6.59016     11.26479         0.000533     -0.017060      0.016242
      1.93071     16.26562      7.13854         0.002708      0.017004     -0.008291
      0.00000     14.32804      9.88659        -0.002513     -0.053438      0.046528
      0.00000      8.52765      8.51942         0.000860      0.034743     -0.043870
      1.93346     14.32804     11.25376        -0.005499     -0.034955     -0.035495
      1.93346      8.52765      7.15225        -0.004247      0.036434      0.038121
      0.00000     10.46111     15.35526        -0.000491     -0.010957      0.035274
      0.00000     12.39458     13.98809        -0.000864      0.017144     -0.031265
      1.93346     10.46111      0.31642        -0.002413     -0.005452     -0.038852
      1.93346     12.39458     12.62092        -0.001355      0.011359      0.035485
      0.02765     18.24156     15.34627        -0.000944      0.007569     -0.034024
      0.02804      4.61996     13.99463        -0.002420     -0.013606      0.023016
      1.96171     18.24473      0.32524        -0.003871     -0.000667      0.031236
      1.96208      4.61097     12.60943         0.002586      0.008681     -0.018807
     -0.00527      6.59342     15.34784         0.008694     -0.020246     -0.034340
     -0.00650     16.26404     14.00130         0.011086      0.014710      0.007295
      1.92944      6.59072      0.32871        -0.001316     -0.010161      0.019325
      1.92824     16.26267     12.61314         0.002157      0.006547     -0.029008
      0.00000     14.32804     15.35526        -0.008088     -0.045597      0.057885
      0.00000      8.52765     13.98809        -0.007305      0.042679     -0.038288
      1.93346     14.32804      0.31642        -0.001539     -0.031924     -0.062088
      1.93346      8.52765     12.62092        -0.001604      0.021708      0.053840
      3.86693     10.46111      4.41792        -0.001810     -0.003347      0.032172
      3.86693     12.39458      3.05075        -0.000097      0.012876     -0.031852
      5.80039     10.46111      5.78509        -0.000240     -0.011508     -0.035889
      5.80039     12.39458      1.68358        -0.000844      0.015588      0.033026
      3.89527     18.24121      4.40649         0.001116      0.010516     -0.012963
      3.88820      4.60836      3.05783         0.002923     -0.000181      0.006715
      5.82702     18.24493      5.79212         0.014069      0.001019      0.026437
      5.82107      4.60638      1.67232         0.011377      0.005546     -0.026644
      3.85857      6.58725      4.40243         0.000933      0.008953     -0.014885
      3.86418     16.26368      3.06043         0.002270      0.009746      0.018180
      5.79194      6.59160      5.79268         0.010440     -0.015652      0.021132
      5.79812     16.26431      1.67123         0.009589      0.025333     -0.012538
      3.86693     14.32804      4.41792        -0.003742     -0.027688      0.037685
      3.86693      8.52765      3.05075        -0.007796      0.033731     -0.046624
      5.80039     14.32804      5.78509        -0.005647     -0.035465     -0.056621
      5.80039      8.52765      1.68358        -0.006224      0.037210      0.050012
      3.86693     10.46111      9.88659        -0.001327     -0.014546      0.029451
      3.86693     12.39458      8.51942        -0.001785      0.013406     -0.026752
      5.80039     10.46111     11.25376        -0.000862     -0.014835     -0.026976
      5.80039     12.39458      7.15225        -0.000296      0.015761      0.033814
      3.89003     18.24002      9.87550         0.006849      0.008435     -0.018685
      3.89487      4.61335      8.52498        -0.001131      0.008034      0.017391
      5.82322     18.24229     11.26079        -0.004021     -0.002108      0.032532
      5.82807      4.61515      7.14160         0.007889     -0.014918     -0.028232
      3.86334      6.58994      9.87293         0.003352     -0.013377     -0.018982
      3.86321     16.26387      8.52865         0.004307      0.003339      0.030624
      5.79789      6.59075     11.26186         0.007684     -0.011010      0.022431
      5.79707     16.26490      7.13927         0.007601      0.029884     -0.014189
      3.86693     14.32804      9.88659        -0.003796     -0.031821      0.039965
      3.86693      8.52765      8.51942        -0.003491      0.032862     -0.042123
      5.80039     14.32804     11.25376        -0.006428     -0.031880     -0.041507
      5.80039      8.52765      7.15225        -0.011961      0.035420      0.037133
      3.86693     10.46111     15.35526         0.000077     -0.012905      0.038732
      3.86693     12.39458     13.98809        -0.000501      0.017233     -0.033674
      5.80039     10.46111      0.31642        -0.001528     -0.006155     -0.040685
      5.80039     12.39458     12.62092        -0.000601      0.012905      0.038090
      3.89356     18.24343     15.34480         0.011063     -0.002611     -0.026609
      3.89478      4.61452     13.99663        -0.000345      0.005433      0.010774
      5.82847     18.24254      0.32346        -0.010068      0.022938      0.040452
      5.82763      4.61467     12.61073        -0.005093      0.004910     -0.030912
      3.86221      6.59095     15.34609         0.007564     -0.012824     -0.031856
      3.86273     16.26415     14.00090         0.000555      0.017231      0.017750
      5.79457      6.58868      0.33117         0.002657     -0.013547      0.011400
      5.79416     16.26567     12.60868         0.009169      0.008777     -0.014942
      3.86693     14.32804     15.35526        -0.004043     -0.042220      0.058860
      3.86693      8.52765     13.98809        -0.004990      0.032423     -0.039818
      5.80039     14.32804      0.31642        -0.002906     -0.033957     -0.059626
      5.80039      8.52765     12.62092        -0.002323      0.018826      0.045665
      7.32811     24.94123      8.62024         0.057289     -0.014024      0.019298
      0.10710      3.32117      4.14397        -0.048810     -0.004680     -0.010863
      2.03764      3.30891      0.59143         0.009424      0.006313      0.012272
      0.10414      3.31396      9.60680         0.007853      0.003538     -0.011521
      2.03573      3.30627      6.06016        -0.005660      0.008932     -0.007686
      0.10396      3.31518     15.07193        -0.050553      0.004829      0.035775
      2.03834      3.30667     11.53283        -0.007550      0.005130     -0.013580
      3.97135      3.30460      4.13470        -0.005671      0.021068      0.020998
      5.90052      3.30335      0.59304        -0.000508      0.039924      0.006617
      3.97442      3.30914      9.60143        -0.032658     -0.003107      0.038606
      5.90119      3.30543      6.06915        -0.016933      0.048714     -0.040821
      3.97476      3.30834     15.07190        -0.055215      0.006563      0.042282
      5.90061      3.30723     11.53701        -0.002857      0.027886     -0.025072
      0.10749     19.53539      3.32061        -0.027521      0.005221      0.019912
      2.03860     19.55017      6.87375         0.002852     -0.011746     -0.003522
      0.10119     19.53675      8.79804        -0.020159      0.003429     -0.011762
      2.03572     19.54301     12.33960         0.005054     -0.016602     -0.004998
      0.10092     19.54259     14.26388        -0.018143     -0.022636     -0.003767
      2.03633     19.54637      1.40533        -0.003913     -0.016767     -0.008597
      3.97472     19.54578      3.32955        -0.023443     -0.019705     -0.018952
      5.89680     19.55384      6.86634        -0.004114     -0.046476      0.008177
      3.97469     19.54543      8.79855        -0.018943     -0.025434     -0.000752
      5.90021     19.55098     12.33435        -0.003212     -0.032290      0.002860
      3.97098     19.54607     14.26500        -0.031349     -0.020081     -0.022035
      5.90109     19.55051      1.39797        -0.017436     -0.046891      0.023021
      7.07449      3.23689      4.78445         0.037125      0.004946     -0.000887
      1.27890      3.23518     -0.05814        -0.020477     -0.007868     -0.021987
      7.07737      3.24424     10.25417        -0.010257     -0.020308      0.023192
      1.27145      3.23452      5.41410         0.037851      0.001178     -0.006168
      7.07363      3.24268     15.71803         0.055617     -0.018729     -0.015596
      1.27840      3.23293     10.88311         0.017556     -0.001193      0.006959
      3.21407      3.23352      4.78790        -0.001986     -0.020983     -0.001016
      5.14273      3.23710     -0.06028         0.005344     -0.022029     -0.004696
      3.21390      3.23285     10.25054         0.028500     -0.004293     -0.017699
      5.14727      3.24545      5.41064         0.006016     -0.035661      0.018949
      3.21244      3.23337     15.72034         0.049630     -0.003946     -0.027366
      5.14340      3.23844     10.88334         0.020924     -0.010356      0.012004
      7.07483     19.61395      2.68007         0.015907      0.007112     -0.015919
      1.27703     19.62532      7.52069         0.011196      0.002577      0.005933
      7.07329     19.61112      8.15156         0.017210      0.014051     -0.007769
      1.27580     19.61865     12.98833        -0.000837      0.003398      0.005479
      7.07311     19.61015     13.61554         0.022446      0.023714     -0.001990
      1.27216     19.61788      2.05131         0.029537      0.001151      0.006271
      3.21331     19.61842      2.68107         0.014209      0.014455      0.002305
      5.13858     19.61240      7.52029         0.022641      0.024715      0.002245
      3.21579     19.62337      8.14826        -0.003206      0.008677      0.008805
      5.14220     19.62007     12.98687         0.010423      0.014149     -0.002480
      3.20997     19.61609     13.61507         0.029083      0.009077      0.013132
      5.14431     19.61344      2.05349         0.018674      0.023202     -0.017742
      6.63189     27.02966     10.37747         0.028616     -0.012228      0.026201
      5.48156     26.20053     11.45282        -0.007853      0.000000     -0.016154
      7.22938     26.17815     11.82763        -0.057038     -0.014386     -0.001003
      7.04656     23.49514     11.72574        -0.056641      0.023090     -0.001271
      5.31330     23.75421     11.37304        -0.014769      0.000639     -0.014396
      6.32707     22.84722     10.22692         0.032345      0.007853      0.027396
      6.36650     27.15908      7.18319        -0.001950     -0.052522     -0.066211
      6.55744     26.41653      5.57063        -0.061489     -0.008090      0.015052
      4.96034     26.42404      6.37349        -0.036258     -0.014590      0.017054
      4.79610     23.93189      6.29350        -0.017512      0.015298      0.020844
      6.38384     23.78225      5.48539        -0.061500      0.014162      0.018993
      6.09124     22.96869      7.04658         0.007888      0.043608     -0.057221
      0.46248     26.15828      8.59208         0.005632     -0.006842     -0.005557
      0.29873     23.62661      8.50403         0.002528      0.008549     -0.007099
      6.63402     24.93105     10.20327         0.016931      0.014095     -0.000802
      6.36558     25.05260      7.19201        -0.048726      0.015794     -0.048654
      6.48928     26.13444     11.00110         0.027389      0.030383      0.021024
      6.31856     23.70672     10.91411         0.025137     -0.066444      0.023353
      6.04604     26.31522      6.55063         0.104774      0.066435      0.019784
      5.88663     23.88679      6.47255         0.067151     -0.080687     -0.012865
 -----------------------------------------------------------------------------------
    total drift:                               -0.027519      0.165942      0.077597


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7093152951 eV

  energy  without entropy=     -902.7989484822  energy(sigma->0) =     -902.73919302
 
 d Force = 0.1802895E-02[ 0.233E-03, 0.337E-02]  d Energy = 0.1804072E-02-0.118E-05
 d Force =-0.1007720E+02[-0.100E+02,-0.101E+02]  d Ewald  =-0.1007717E+02-0.242E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  102(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1556931E-02  (-0.5870682E-01)
 number of electron     595.9999874 magnetization 
 augmentation part       -4.7282670 magnetization 

  free energy =  -0.902710877435E+03  energy without entropy=  -0.902800934712E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  102(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1412563E-02  (-0.1576146E-02)
 number of electron     595.9999874 magnetization 
 augmentation part       -4.7260353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9574
  0.9574

  free energy =  -0.902712289997E+03  energy without entropy=  -0.902801472788E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  102(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.4676129E-04  (-0.3940090E-04)
 number of electron     595.9999874 magnetization 
 augmentation part       -4.7263849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1972
  1.0226  1.3719

  free energy =  -0.902712243236E+03  energy without entropy=  -0.902803215758E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  102(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.8694921E-04  (-0.3215369E-04)
 number of electron     595.9999874 magnetization 
 augmentation part       -4.7290299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1970
  2.2301  1.0109  0.3500

  free energy =  -0.902712330185E+03  energy without entropy=  -0.902798551783E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  102(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1223839E-03  (-0.2173061E-04)
 number of electron     595.9999874 magnetization 
 augmentation part       -4.7271832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1188
  2.3843  0.8811  0.8811  0.3286

  free energy =  -0.902712207801E+03  energy without entropy=  -0.902802397526E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  102(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.7779388E-05  (-0.5372839E-05)
 number of electron     595.9999874 magnetization 
 augmentation part       -4.7271832 magnetization 

  free energy =  -0.902712215581E+03  energy without entropy=  -0.902802006665E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6435       2 -87.6436       3 -87.6453       4 -87.6459       5 -88.0270
       6 -88.0283       7 -88.0294       8 -88.0267       9 -87.6288      10 -87.6302
      11 -87.6333      12 -87.6312      13 -87.6516      14 -87.6498      15 -87.6549
      16 -87.6539      17 -87.6457      18 -87.6448      19 -87.6463      20 -87.6467
      21 -88.0182      22 -88.0229      23 -88.0226      24 -88.0236      25 -87.6288
      26 -87.6277      27 -87.6293      28 -87.6320      29 -87.6526      30 -87.6534
      31 -87.6541      32 -87.6554      33 -87.6441      34 -87.6443      35 -87.6458
      36 -87.6452      37 -88.0212      38 -88.0189      39 -88.0239      40 -88.0242
      41 -87.6309      42 -87.6295      43 -87.6304      44 -87.6283      45 -87.6520
      46 -87.6532      47 -87.6535      48 -87.6561      49 -87.6461      50 -87.6457
      51 -87.6458      52 -87.6458      53 -88.0244      54 -88.0282      55 -88.0249
      56 -88.0280      57 -87.6336      58 -87.6321      59 -87.6332      60 -87.6335
      61 -87.6544      62 -87.6541      63 -87.6557      64 -87.6556      65 -87.6463
      66 -87.6463      67 -87.6459      68 -87.6469      69 -88.0252      70 -88.0229
      71 -88.0220      72 -88.0196      73 -87.6283      74 -87.6306      75 -87.6304
      76 -87.6333      77 -87.6553      78 -87.6530      79 -87.6560      80 -87.6562
      81 -87.6460      82 -87.6460      83 -87.6467      84 -87.6460      85 -88.0238
      86 -88.0255      87 -88.0205      88 -88.0188      89 -87.6321      90 -87.6283
      91 -87.6342      92 -87.6317      93 -87.6532      94 -87.6554      95 -87.6539
      96 -87.6560      97 -86.2171      98 -74.8309      99 -74.8251     100 -74.8282
     101 -74.8125     102 -74.8162     103 -74.8184     104 -74.8267     105 -74.8152
     106 -74.8251     107 -74.8141     108 -74.8269     109 -74.8166     110 -74.8284
     111 -74.8213     112 -74.8215     113 -74.8145     114 -74.8177     115 -74.8068
     116 -74.8233     117 -74.8168     118 -74.8252     119 -74.8189     120 -74.8193
     121 -74.8070     122 -38.2230     123 -38.2079     124 -38.2240     125 -38.1805
     126 -38.2089     127 -38.2106     128 -38.2004     129 -38.1957     130 -38.2207
     131 -38.2019     132 -38.2148     133 -38.2105     134 -38.2202     135 -38.2051
     136 -38.2243     137 -38.2040     138 -38.2090     139 -38.1827     140 -38.2072
     141 -38.1979     142 -38.2048     143 -38.2062     144 -38.2032     145 -38.1948
     146 -35.0019     147 -34.7512     148 -34.6782     149 -34.6745     150 -34.7504
     151 -34.9916     152 -34.9939     153 -34.6821     154 -34.7259     155 -34.7233
     156 -34.6761     157 -34.9858     158 -33.4465     159 -33.4443     160 -65.9990
     161 -66.0148     162 -52.1138     163 -52.1093     164 -52.1138     165 -52.1088
 
 
 
 E-fermi :   2.2499     XC(G=0):  -6.8070     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5003      2.00000
      2     -19.4976      2.00000
      3     -19.4710      2.00000
      4     -19.4696      2.00000
      5     -19.4685      2.00000
      6     -19.4667      2.00000
      7     -19.0223      2.00000
      8     -19.0213      2.00000
      9     -19.0209      2.00000
     10     -19.0169      2.00000
     11     -19.0168      2.00000
     12     -19.0113      2.00000
     13     -19.0112      2.00000
     14     -19.0098      2.00000
     15     -19.0091      2.00000
     16     -19.0078      2.00000
     17     -19.0047      2.00000
     18     -18.9996      2.00000
     19     -18.6091      2.00000
     20     -18.6040      2.00000
     21     -18.6036      2.00000
     22     -18.6005      2.00000
     23     -18.5651      2.00000
     24     -18.5612      2.00000
     25     -15.4324      2.00000
     26     -15.1968      2.00000
     27     -10.5385      2.00000
     28     -10.4806      2.00000
     29     -10.2452      2.00000
     30      -9.9144      2.00000
     31      -9.7757      2.00000
     32      -9.7750      2.00000
     33      -9.4650      2.00000
     34      -9.4635      2.00000
     35      -9.4443      2.00000
     36      -9.0401      2.00000
     37      -9.0384      2.00000
     38      -8.9259      2.00000
     39      -8.7526      2.00000
     40      -8.6187      2.00000
     41      -8.6165      2.00000
     42      -8.4050      2.00000
     43      -8.4042      2.00000
     44      -8.3557      2.00000
     45      -8.2905      2.00000
     46      -8.2895      2.00000
     47      -8.2685      2.00000
     48      -8.2664      2.00000
     49      -8.1287      2.00000
     50      -8.1260      2.00000
     51      -8.1245      2.00000
     52      -8.1229      2.00000
     53      -8.1142      2.00000
     54      -8.1140      2.00000
     55      -8.1000      2.00000
     56      -8.0486      2.00000
     57      -8.0422      2.00000
     58      -8.0277      2.00000
     59      -8.0267      2.00000
     60      -8.0253      2.00000
     61      -8.0226      2.00000
     62      -8.0202      2.00000
     63      -8.0170      2.00000
     64      -7.8138      2.00000
     65      -7.8109      2.00000
     66      -7.8094      2.00000
     67      -7.8076      2.00000
     68      -7.7869      2.00000
     69      -7.7797      2.00000
     70      -7.6851      2.00000
     71      -7.4360      2.00000
     72      -7.4317      2.00000
     73      -7.4033      2.00000
     74      -7.4011      2.00000
     75      -7.4011      2.00000
     76      -7.3998      2.00000
     77      -7.1897      2.00000
     78      -7.1856      2.00000
     79      -7.1795      2.00000
     80      -7.1749      2.00000
     81      -6.9907      2.00000
     82      -6.9888      2.00000
     83      -6.9775      2.00000
     84      -6.8848      2.00000
     85      -6.8834      2.00000
     86      -6.7835      2.00000
     87      -6.7827      2.00000
     88      -6.7820      2.00000
     89      -6.7814      2.00000
     90      -6.4502      2.00000
     91      -6.1891      2.00000
     92      -6.1832      2.00000
     93      -6.1560      2.00000
     94      -6.1553      2.00000
     95      -6.1333      2.00000
     96      -6.0930      2.00000
     97      -6.0922      2.00000
     98      -6.0544      2.00000
     99      -6.0529      2.00000
    100      -6.0515      2.00000
    101      -6.0495      2.00000
    102      -6.0482      2.00000
    103      -5.6933      2.00000
    104      -5.4819      2.00000
    105      -5.4735      2.00000
    106      -5.4345      2.00000
    107      -5.4277      2.00000
    108      -5.3899      2.00000
    109      -5.3886      2.00000
    110      -5.3866      2.00000
    111      -5.3858      2.00000
    112      -5.1229      2.00000
    113      -5.1227      2.00000
    114      -5.1226      2.00000
    115      -5.1225      2.00000
    116      -5.0826      2.00000
    117      -5.0169      2.00000
    118      -5.0167      2.00000
    119      -4.8679      2.00000
    120      -4.8614      2.00000
    121      -4.8607      2.00000
    122      -4.8598      2.00000
    123      -4.6957      2.00000
    124      -4.6939      2.00000
    125      -4.6891      2.00000
    126      -4.6881      2.00000
    127      -4.6669      2.00000
    128      -4.6654      2.00000
    129      -4.6613      2.00000
    130      -4.6596      2.00000
    131      -4.6568      2.00000
    132      -4.5065      2.00000
    133      -4.3949      2.00000
    134      -4.3910      2.00000
    135      -4.3491      2.00000
    136      -4.3489      2.00000
    137      -4.2866      2.00000
    138      -4.1501      2.00000
    139      -4.1496      2.00000
    140      -4.0865      2.00000
    141      -4.0858      2.00000
    142      -4.0581      2.00000
    143      -4.0022      2.00000
    144      -3.9964      2.00000
    145      -3.8669      2.00000
    146      -3.7390      2.00000
    147      -3.7386      2.00000
    148      -3.5975      2.00000
    149      -3.5967      2.00000
    150      -3.4064      2.00000
    151      -3.4055      2.00000
    152      -3.3955      2.00000
    153      -3.3954      2.00000
    154      -3.3918      2.00000
    155      -3.3893      2.00000
    156      -3.3876      2.00000
    157      -3.3596      2.00000
    158      -3.3527      2.00000
    159      -3.3487      2.00000
    160      -3.3458      2.00000
    161      -3.3441      2.00000
    162      -3.3251      2.00000
    163      -3.0851      2.00000
    164      -3.0844      2.00000
    165      -3.0393      2.00000
    166      -2.9165      2.00000
    167      -2.9157      2.00000
    168      -2.8460      2.00000
    169      -2.8416      2.00000
    170      -2.8408      2.00000
    171      -2.8371      2.00000
    172      -2.6812      2.00000
    173      -2.6798      2.00000
    174      -2.6739      2.00000
    175      -2.6720      2.00000
    176      -2.6515      2.00000
    177      -2.5757      2.00000
    178      -2.5207      2.00000
    179      -2.5039      2.00000
    180      -2.5028      2.00000
    181      -2.4489      2.00000
    182      -2.4417      2.00000
    183      -2.4414      2.00000
    184      -2.4387      2.00000
    185      -2.4356      2.00000
    186      -2.4316      2.00000
    187      -2.4302      2.00000
    188      -2.4280      2.00000
    189      -2.4258      2.00000
    190      -2.4250      2.00000
    191      -2.4058      2.00000
    192      -2.3300      2.00000
    193      -2.3275      2.00000
    194      -2.3250      2.00000
    195      -2.3240      2.00000
    196      -2.3109      2.00000
    197      -2.1102      2.00000
    198      -2.1096      2.00000
    199      -2.0936      2.00000
    200      -2.0933      2.00000
    201      -2.0627      2.00000
    202      -2.0482      2.00000
    203      -1.9767      2.00000
    204      -1.9761      2.00000
    205      -1.9747      2.00000
    206      -1.9742      2.00000
    207      -1.9161      2.00000
    208      -1.8659      2.00000
    209      -1.8656      2.00000
    210      -1.8649      2.00000
    211      -1.8645      2.00000
    212      -1.7840      2.00000
    213      -1.7826      2.00000
    214      -1.6731      2.00000
    215      -1.6721      2.00000
    216      -1.6418      2.00000
    217      -1.6023      2.00000
    218      -1.4623      2.00000
    219      -1.4609      2.00000
    220      -1.4521      2.00000
    221      -1.3832      2.00000
    222      -1.2959      2.00000
    223      -1.2940      2.00000
    224      -1.2934      2.00000
    225      -1.2622      2.00000
    226      -1.2618      2.00000
    227      -1.2259      2.00000
    228      -1.1085      2.00000
    229      -1.1073      2.00000
    230      -1.1053      2.00000
    231      -1.1045      2.00000
    232      -1.0756      2.00000
    233      -1.0748      2.00000
    234      -1.0562      2.00000
    235      -1.0549      2.00000
    236      -1.0546      2.00000
    237      -1.0535      2.00000
    238      -0.9240      2.00000
    239      -0.9221      2.00000
    240      -0.9077      2.00000
    241      -0.8939      2.00000
    242      -0.8934      2.00000
    243      -0.8712      2.00000
    244      -0.8079      2.00000
    245      -0.8074      2.00000
    246      -0.6105      2.00000
    247      -0.6027      2.00000
    248      -0.5179      2.00000
    249      -0.5169      2.00000
    250      -0.4703      2.00000
    251      -0.4692      2.00000
    252      -0.4548      2.00000
    253      -0.4535      2.00000
    254      -0.4527      2.00000
    255      -0.4522      2.00000
    256      -0.4439      2.00000
    257      -0.3558      2.00000
    258      -0.3533      2.00000
    259      -0.3015      2.00000
    260      -0.3011      2.00000
    261      -0.2454      2.00000
    262      -0.2447      2.00000
    263      -0.2433      2.00000
    264      -0.2422      2.00000
    265      -0.1160      2.00000
    266      -0.1149      2.00000
    267      -0.0263      2.00000
    268       0.0122      2.00000
    269       0.0155      2.00000
    270       0.0728      2.00000
    271       0.1085      2.00000
    272       0.1097      2.00000
    273       0.1124      2.00000
    274       0.1129      2.00000
    275       0.1550      2.00000
    276       0.1555      2.00000
    277       0.2566      2.00000
    278       0.2574      2.00000
    279       0.3474      2.00000
    280       0.3475      2.00000
    281       0.4198      2.00000
    282       0.4202      2.00000
    283       0.4935      2.00000
    284       0.4940      2.00000
    285       0.5029      2.00000
    286       0.5034      2.00000
    287       0.5670      2.00000
    288       0.6858      2.00000
    289       0.7694      2.00000
    290       0.7703      2.00000
    291       0.7800      2.00000
    292       0.7807      2.00000
    293       0.8910      2.00000
    294       1.0030      2.00000
    295       1.2940      2.00000
    296       1.4255      2.00000
    297       1.7072      2.00085
    298       2.0825      1.99793
    299       2.3065      0.54208
    300       2.4436     -0.04298
    301       2.4441     -0.04365
    302       2.5271     -0.06457
    303       2.5273     -0.06450
    304       2.5274     -0.06447
    305       2.5287     -0.06398
    306       2.5828     -0.04024
    307       2.8062     -0.00060
    308       2.8859     -0.00007
    309       2.8865     -0.00006
    310       2.9945     -0.00000
    311       3.0947     -0.00000
    312       3.0953     -0.00000
    313       3.1910     -0.00000
    314       3.1931     -0.00000
    315       3.2015     -0.00000
    316       3.2017     -0.00000
    317       3.2796     -0.00000
    318       3.2804     -0.00000
    319       3.2812     -0.00000
    320       3.2825     -0.00000
    321       3.2840     -0.00000
    322       3.3460     -0.00000
    323       3.3492     -0.00000
    324       3.3698     -0.00000
    325       3.3701     -0.00000
    326       3.4051     -0.00000
    327       3.4061     -0.00000
    328       3.4758     -0.00000
    329       3.4809     -0.00000
    330       3.4836     -0.00000
    331       3.4838     -0.00000
    332       3.4852     -0.00000
    333       3.4873     -0.00000
    334       3.5563     -0.00000
    335       3.5571     -0.00000
    336       3.5583     -0.00000
    337       3.5585     -0.00000
    338       3.6301     -0.00000
    339       3.6316     -0.00000
    340       3.6341     -0.00000
    341       3.6353     -0.00000
    342       3.8858     -0.00000
    343       3.8860     -0.00000
    344       4.0048     -0.00000
    345       4.0356     -0.00000
    346       4.0372     -0.00000
    347       4.0379     -0.00000
    348       4.0398     -0.00000
    349       4.1273     -0.00000
    350       4.1285     -0.00000
    351       4.1318     -0.00000
    352       4.1359     -0.00000
    353       4.1385     -0.00000
    354       4.1632     -0.00000
    355       4.3603     -0.00000
    356       4.3605     -0.00000
    357       4.3617     -0.00000
    358       4.3619     -0.00000
    359       4.3671     -0.00000
    360       4.3871     -0.00000
    361       4.4247     -0.00000
    362       4.4254     -0.00000
    363       4.4622     -0.00000
    364       4.4650     -0.00000
    365       4.5293     -0.00000
    366       4.5946     -0.00000
    367       4.7272     -0.00000
    368       4.7278     -0.00000
    369       4.7527     -0.00000
    370       4.7591     -0.00000
    371       4.8070     -0.00000
    372       4.8311     -0.00000
    373       4.8314     -0.00000
    374       4.9106     -0.00000
    375       4.9456     -0.00000
    376       4.9470     -0.00000
    377       4.9492     -0.00000
    378       4.9501     -0.00000
    379       4.9793     -0.00000
    380       4.9804     -0.00000
    381       5.0518     -0.00000
    382       5.0526     -0.00000
    383       5.0762     -0.00000
    384       5.0774     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3573      2.00000
      2     -19.3558      2.00000
      3     -19.3540      2.00000
      4     -19.3533      2.00000
      5     -19.3355      2.00000
      6     -19.3347      2.00000
      7     -19.3326      2.00000
      8     -19.3314      2.00000
      9     -19.3314      2.00000
     10     -19.3306      2.00000
     11     -19.3292      2.00000
     12     -19.3277      2.00000
     13     -18.7222      2.00000
     14     -18.7200      2.00000
     15     -18.7189      2.00000
     16     -18.7169      2.00000
     17     -18.7149      2.00000
     18     -18.7142      2.00000
     19     -18.7130      2.00000
     20     -18.7119      2.00000
     21     -18.6918      2.00000
     22     -18.6904      2.00000
     23     -18.6886      2.00000
     24     -18.6864      2.00000
     25     -15.4324      2.00000
     26     -15.1968      2.00000
     27     -10.5384      2.00000
     28     -10.4806      2.00000
     29      -9.7176      2.00000
     30      -9.7173      2.00000
     31      -9.3981      2.00000
     32      -9.3973      2.00000
     33      -9.2773      2.00000
     34      -9.2768      2.00000
     35      -9.2764      2.00000
     36      -9.2761      2.00000
     37      -8.9938      2.00000
     38      -8.9925      2.00000
     39      -8.9914      2.00000
     40      -8.9910      2.00000
     41      -8.9552      2.00000
     42      -8.9542      2.00000
     43      -8.7527      2.00000
     44      -8.6333      2.00000
     45      -8.6322      2.00000
     46      -8.6311      2.00000
     47      -8.6293      2.00000
     48      -8.4760      2.00000
     49      -8.4747      2.00000
     50      -8.2818      2.00000
     51      -8.2803      2.00000
     52      -8.2796      2.00000
     53      -8.2782      2.00000
     54      -8.1000      2.00000
     55      -8.0209      2.00000
     56      -8.0199      2.00000
     57      -8.0196      2.00000
     58      -8.0194      2.00000
     59      -7.9638      2.00000
     60      -7.9627      2.00000
     61      -7.9619      2.00000
     62      -7.9590      2.00000
     63      -7.9299      2.00000
     64      -7.9284      2.00000
     65      -7.6940      2.00000
     66      -7.6934      2.00000
     67      -7.6932      2.00000
     68      -7.6925      2.00000
     69      -7.6509      2.00000
     70      -7.6490      2.00000
     71      -7.6484      2.00000
     72      -7.6456      2.00000
     73      -7.2729      2.00000
     74      -7.2707      2.00000
     75      -7.2694      2.00000
     76      -7.2678      2.00000
     77      -7.2581      2.00000
     78      -7.2548      2.00000
     79      -7.2228      2.00000
     80      -7.2221      2.00000
     81      -7.2208      2.00000
     82      -7.2193      2.00000
     83      -7.2140      2.00000
     84      -7.2115      2.00000
     85      -7.2061      2.00000
     86      -7.2018      2.00000
     87      -6.5427      2.00000
     88      -6.5422      2.00000
     89      -6.5249      2.00000
     90      -6.5214      2.00000
     91      -6.1017      2.00000
     92      -6.1003      2.00000
     93      -6.0957      2.00000
     94      -6.0947      2.00000
     95      -6.0896      2.00000
     96      -6.0892      2.00000
     97      -6.0535      2.00000
     98      -6.0032      2.00000
     99      -6.0017      2.00000
    100      -5.9963      2.00000
    101      -5.9956      2.00000
    102      -5.9225      2.00000
    103      -5.9208      2.00000
    104      -5.4815      2.00000
    105      -5.4792      2.00000
    106      -5.3305      2.00000
    107      -5.3277      2.00000
    108      -5.3210      2.00000
    109      -5.3181      2.00000
    110      -4.9949      2.00000
    111      -4.9943      2.00000
    112      -4.9926      2.00000
    113      -4.9922      2.00000
    114      -4.8470      2.00000
    115      -4.8407      2.00000
    116      -4.8085      2.00000
    117      -4.8076      2.00000
    118      -4.8062      2.00000
    119      -4.8060      2.00000
    120      -4.6584      2.00000
    121      -4.5510      2.00000
    122      -4.5504      2.00000
    123      -4.5493      2.00000
    124      -4.5485      2.00000
    125      -4.3335      2.00000
    126      -4.3326      2.00000
    127      -4.3316      2.00000
    128      -4.3311      2.00000
    129      -4.2871      2.00000
    130      -4.2842      2.00000
    131      -4.2773      2.00000
    132      -4.2444      2.00000
    133      -4.2428      2.00000
    134      -4.2396      2.00000
    135      -4.2384      2.00000
    136      -4.0611      2.00000
    137      -3.9965      2.00000
    138      -3.9297      2.00000
    139      -3.9277      2.00000
    140      -3.9271      2.00000
    141      -3.9261      2.00000
    142      -3.8678      2.00000
    143      -3.6388      2.00000
    144      -3.6341      2.00000
    145      -3.5568      2.00000
    146      -3.5560      2.00000
    147      -3.5522      2.00000
    148      -3.5511      2.00000
    149      -3.2894      2.00000
    150      -3.2885      2.00000
    151      -3.2871      2.00000
    152      -3.2870      2.00000
    153      -3.2045      2.00000
    154      -3.2007      2.00000
    155      -3.1837      2.00000
    156      -3.1794      2.00000
    157      -3.0917      2.00000
    158      -3.0906      2.00000
    159      -3.0874      2.00000
    160      -3.0864      2.00000
    161      -3.0343      2.00000
    162      -2.9964      2.00000
    163      -2.9953      2.00000
    164      -2.9943      2.00000
    165      -2.9934      2.00000
    166      -2.9542      2.00000
    167      -2.9517      2.00000
    168      -2.9498      2.00000
    169      -2.9490      2.00000
    170      -2.8984      2.00000
    171      -2.8977      2.00000
    172      -2.8971      2.00000
    173      -2.8955      2.00000
    174      -2.8697      2.00000
    175      -2.8664      2.00000
    176      -2.7704      2.00000
    177      -2.7639      2.00000
    178      -2.7394      2.00000
    179      -2.7335      2.00000
    180      -2.6160      2.00000
    181      -2.6157      2.00000
    182      -2.4585      2.00000
    183      -2.4549      2.00000
    184      -2.4361      2.00000
    185      -2.4066      2.00000
    186      -2.3476      2.00000
    187      -2.3467      2.00000
    188      -2.3440      2.00000
    189      -2.3416      2.00000
    190      -2.3226      2.00000
    191      -2.3215      2.00000
    192      -2.3195      2.00000
    193      -2.3187      2.00000
    194      -2.1779      2.00000
    195      -2.1769      2.00000
    196      -2.1742      2.00000
    197      -2.1721      2.00000
    198      -2.1531      2.00000
    199      -2.1514      2.00000
    200      -2.1504      2.00000
    201      -2.1481      2.00000
    202      -2.1425      2.00000
    203      -2.1407      2.00000
    204      -2.1389      2.00000
    205      -2.1375      2.00000
    206      -2.0663      2.00000
    207      -2.0441      2.00000
    208      -2.0407      2.00000
    209      -1.9302      2.00000
    210      -1.9293      2.00000
    211      -1.9173      2.00000
    212      -1.8877      2.00000
    213      -1.8862      2.00000
    214      -1.8854      2.00000
    215      -1.8844      2.00000
    216      -1.7294      2.00000
    217      -1.7267      2.00000
    218      -1.7252      2.00000
    219      -1.7239      2.00000
    220      -1.6658      2.00000
    221      -1.6655      2.00000
    222      -1.6358      2.00000
    223      -1.6352      2.00000
    224      -1.6349      2.00000
    225      -1.6341      2.00000
    226      -1.6178      2.00000
    227      -1.6148      2.00000
    228      -1.5224      2.00000
    229      -1.5209      2.00000
    230      -1.5202      2.00000
    231      -1.5195      2.00000
    232      -1.4506      2.00000
    233      -1.3852      2.00000
    234      -1.3118      2.00000
    235      -1.3104      2.00000
    236      -1.2077      2.00000
    237      -1.2070      2.00000
    238      -1.2063      2.00000
    239      -1.2046      2.00000
    240      -1.1352      2.00000
    241      -1.1347      2.00000
    242      -1.0331      2.00000
    243      -1.0289      2.00000
    244      -1.0240      2.00000
    245      -1.0207      2.00000
    246      -0.9909      2.00000
    247      -0.9886      2.00000
    248      -0.9744      2.00000
    249      -0.9731      2.00000
    250      -0.9695      2.00000
    251      -0.9690      2.00000
    252      -0.8690      2.00000
    253      -0.6388      2.00000
    254      -0.6374      2.00000
    255      -0.5811      2.00000
    256      -0.5808      2.00000
    257      -0.5807      2.00000
    258      -0.5806      2.00000
    259      -0.5272      2.00000
    260      -0.5264      2.00000
    261      -0.5242      2.00000
    262      -0.5237      2.00000
    263      -0.5130      2.00000
    264      -0.5126      2.00000
    265      -0.5116      2.00000
    266      -0.5114      2.00000
    267      -0.3857      2.00000
    268      -0.3835      2.00000
    269      -0.2630      2.00000
    270      -0.2623      2.00000
    271      -0.2614      2.00000
    272      -0.2599      2.00000
    273      -0.1655      2.00000
    274      -0.1629      2.00000
    275      -0.0991      2.00000
    276      -0.0967      2.00000
    277      -0.0710      2.00000
    278      -0.0696      2.00000
    279       0.0201      2.00000
    280       0.0223      2.00000
    281       0.0234      2.00000
    282       0.0248      2.00000
    283       0.0989      2.00000
    284       0.0996      2.00000
    285       0.1017      2.00000
    286       0.1022      2.00000
    287       0.4258      2.00000
    288       0.4265      2.00000
    289       0.4272      2.00000
    290       0.4275      2.00000
    291       0.5972      2.00000
    292       0.5977      2.00000
    293       0.5980      2.00000
    294       0.5989      2.00000
    295       0.6470      2.00000
    296       0.6498      2.00000
    297       1.7025      2.00075
    298       2.0864      1.98900
    299       2.4946     -0.07092
    300       2.4967     -0.07089
    301       2.7597     -0.00186
    302       2.7609     -0.00181
    303       3.0135     -0.00000
    304       3.0147     -0.00000
    305       3.3126     -0.00000
    306       3.3163     -0.00000
    307       3.3169     -0.00000
    308       3.3174     -0.00000
    309       3.3182     -0.00000
    310       3.3185     -0.00000
    311       3.4173     -0.00000
    312       3.4179     -0.00000
    313       3.4184     -0.00000
    314       3.4189     -0.00000
    315       3.6448     -0.00000
    316       3.6478     -0.00000
    317       3.6636     -0.00000
    318       3.6652     -0.00000
    319       3.6664     -0.00000
    320       3.6673     -0.00000
    321       3.6971     -0.00000
    322       3.6974     -0.00000
    323       3.7024     -0.00000
    324       3.7054     -0.00000
    325       3.7779     -0.00000
    326       3.7783     -0.00000
    327       3.7788     -0.00000
    328       3.7795     -0.00000
    329       4.0627     -0.00000
    330       4.0639     -0.00000
    331       4.0646     -0.00000
    332       4.0654     -0.00000
    333       4.1122     -0.00000
    334       4.1130     -0.00000
    335       4.2048     -0.00000
    336       4.2054     -0.00000
    337       4.2186     -0.00000
    338       4.2197     -0.00000
    339       4.3978     -0.00000
    340       4.3991     -0.00000
    341       4.3996     -0.00000
    342       4.4012     -0.00000
    343       4.4937     -0.00000
    344       4.4946     -0.00000
    345       4.4956     -0.00000
    346       4.4959     -0.00000
    347       4.4973     -0.00000
    348       4.4989     -0.00000
    349       4.5480     -0.00000
    350       4.5482     -0.00000
    351       4.5487     -0.00000
    352       4.5494     -0.00000
    353       4.5900     -0.00000
    354       4.5964     -0.00000
    355       4.8247     -0.00000
    356       4.8255     -0.00000
    357       4.8271     -0.00000
    358       4.8277     -0.00000
    359       4.9532     -0.00000
    360       4.9555     -0.00000
    361       4.9953     -0.00000
    362       4.9961     -0.00000
    363       4.9966     -0.00000
    364       4.9967     -0.00000
    365       5.0014     -0.00000
    366       5.0038     -0.00000
    367       5.1278     -0.00000
    368       5.1302     -0.00000
    369       5.1340     -0.00000
    370       5.1342     -0.00000
    371       5.1498     -0.00000
    372       5.1557     -0.00000
    373       5.3155     -0.00000
    374       5.3213     -0.00000
    375       5.3574     -0.00000
    376       5.3590     -0.00000
    377       5.3609     -0.00000
    378       5.3613     -0.00000
    379       5.4157     -0.00000
    380       5.4160     -0.00000
    381       5.4171     -0.00000
    382       5.4183     -0.00000
    383       5.6466     -0.00000
    384       5.6476     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.862  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.002  -0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003   0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.934  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23648.68974-33739.53491 24088.92260    55.53388   -57.34586   101.52879
  Hartree 30516.27613-24574.68951 29846.49711    36.19943   -49.98959    71.74772
  E(xc)   -2173.96635 -2177.21717 -2170.94452     0.06855    -0.02840     0.08335
  Local  -61588.42276 50806.90097-61274.84508   -89.35288   106.40709  -170.83671
  n-local  2965.31474  2971.79601  2983.06453     0.67621     0.28860     0.74479
  augment  -398.32433  -385.45590  -397.59474    -0.09167     0.04414    -0.09603
  Kinetic  6762.51514  6815.50053  6612.81203    -2.95184     0.44356    -3.13649
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.5666703    -20.3489815    -49.7370515      0.0816840     -0.1804511      0.0354253
  in kB       -2.4691878     -9.0261240    -22.0616838      0.0362323     -0.0800420      0.0157135
  external PRESSURE =     -11.1856652 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.774E-02 0.273E+02 0.165E+01   0.923E-02 -.273E+02 -.170E+01   -.257E-02 -.416E-01 0.725E-01   -.524E-04 -.265E-03 -.111E-03
   -.809E-02 -.162E+02 0.171E+01   0.857E-02 0.162E+02 -.166E+01   -.135E-02 0.550E-01 -.739E-01   -.273E-04 -.809E-04 -.858E-04
   -.248E-01 0.272E+02 0.154E+01   0.254E-01 -.272E+02 -.150E+01   -.168E-02 -.498E-01 -.727E-01   -.793E-04 -.753E-04 0.308E-04
   -.139E-01 -.166E+02 0.846E+00   0.135E-01 0.166E+02 -.881E+00   -.115E-02 0.602E-01 0.672E-01   -.972E-05 -.876E-04 -.179E-03
   0.122E+01 -.149E+03 -.372E+02   -.122E+01 0.148E+03 0.385E+02   -.245E-02 0.139E+01 -.130E+01   -.829E-03 -.301E-02 -.382E-03
   0.255E+01 0.164E+03 0.597E+02   -.255E+01 -.163E+03 -.610E+02   0.328E-02 -.141E+01 0.133E+01   -.726E-03 0.309E-02 0.606E-04
   0.197E+01 -.144E+03 0.649E+02   -.197E+01 0.142E+03 -.662E+02   -.600E-02 0.137E+01 0.131E+01   -.175E-03 -.120E-02 -.508E-03
   0.274E+01 0.168E+03 -.476E+02   -.271E+01 -.166E+03 0.489E+02   -.289E-01 -.138E+01 -.131E+01   -.407E-03 0.243E-02 0.156E-02
   0.252E+00 0.109E+03 0.617E+01   -.233E+00 -.109E+03 -.675E+01   -.150E-01 0.229E+00 0.585E+00   -.287E-03 0.575E-03 -.431E-03
   0.194E+00 -.101E+03 0.382E+01   -.161E+00 0.101E+03 -.325E+01   -.300E-01 -.258E+00 -.569E+00   -.227E-03 0.233E-03 0.470E-03
   0.255E+00 0.107E+03 0.173E+01   -.208E+00 -.107E+03 -.120E+01   -.479E-01 0.299E+00 -.528E+00   -.696E-03 0.118E-02 -.676E-04
   0.216E+00 -.103E+03 0.491E+01   -.181E+00 0.104E+03 -.546E+01   -.222E-01 -.259E+00 0.544E+00   -.244E-03 -.521E-03 0.878E-04
   -.636E-01 -.589E+02 0.320E+01   0.581E-01 0.588E+02 -.320E+01   0.378E-02 0.123E-01 0.506E-01   -.168E-03 0.974E-04 0.552E-04
   -.762E-01 0.710E+02 0.237E+01   0.593E-01 -.710E+02 -.235E+01   0.994E-02 0.397E-01 -.766E-01   -.815E-04 -.229E-03 0.251E-03
   -.682E-01 -.574E+02 0.343E+01   0.585E-01 0.574E+02 -.345E+01   0.700E-02 0.352E-01 -.317E-01   -.145E-03 -.362E-03 -.123E-03
   -.595E-01 0.718E+02 0.868E+00   0.587E-01 -.717E+02 -.844E+00   -.122E-02 -.270E-01 0.269E-01   -.240E-03 0.302E-03 -.126E-03
   -.849E-02 0.272E+02 -.808E+00   0.796E-02 -.272E+02 0.765E+00   -.167E-02 -.606E-01 0.695E-01   -.644E-04 -.112E-03 0.146E-03
   -.181E-01 -.144E+02 0.202E+00   0.189E-01 0.144E+02 -.154E+00   -.191E-02 0.504E-01 -.703E-01   -.439E-04 0.720E-04 0.261E-03
   -.389E-02 0.273E+02 -.140E+01   0.636E-02 -.273E+02 0.144E+01   -.356E-02 -.637E-01 -.674E-01   -.267E-04 0.419E-04 0.124E-03
   -.180E-01 -.147E+02 0.114E+01   0.194E-01 0.146E+02 -.117E+01   -.184E-02 0.645E-01 0.702E-01   -.860E-04 -.663E-04 0.129E-03
   0.153E+00 -.132E+03 -.576E+02   -.159E+00 0.131E+03 0.589E+02   0.517E-02 0.138E+01 -.128E+01   -.486E-03 -.300E-02 0.994E-03
   0.153E+01 0.150E+03 0.519E+02   -.152E+01 -.149E+03 -.532E+02   -.208E-01 -.137E+01 0.131E+01   0.154E-04 0.268E-02 -.901E-03
   0.142E+01 -.141E+03 0.394E+02   -.144E+01 0.139E+03 -.406E+02   0.142E-01 0.139E+01 0.130E+01   -.380E-03 -.189E-02 -.364E-03
   0.180E+01 0.152E+03 -.468E+02   -.181E+01 -.151E+03 0.481E+02   0.137E-01 -.134E+01 -.129E+01   0.900E-04 0.653E-03 -.299E-03
   0.177E+00 0.105E+03 -.156E+00   -.146E+00 -.105E+03 -.413E+00   -.329E-01 0.279E+00 0.564E+00   -.240E-03 0.143E-02 -.335E-03
   -.154E+00 -.897E+02 -.978E+00   0.173E+00 0.900E+02 0.157E+01   -.134E-01 -.292E+00 -.572E+00   -.351E-03 -.991E-03 0.537E-03
   0.255E+00 0.107E+03 -.578E+01   -.218E+00 -.107E+03 0.631E+01   -.342E-01 0.300E+00 -.526E+00   -.132E-03 0.141E-02 0.528E-04
   0.204E+00 -.920E+02 0.628E+01   -.161E+00 0.923E+02 -.682E+01   -.387E-01 -.257E+00 0.534E+00   -.563E-03 -.126E-02 0.654E-04
   -.105E+00 -.556E+02 -.183E+01   0.979E-01 0.556E+02 0.182E+01   0.369E-02 0.101E-01 0.541E-01   -.120E-03 0.919E-08 -.739E-04
   -.163E-01 0.687E+02 0.350E+00   0.210E-01 -.686E+02 -.356E+00   -.356E-02 -.168E-01 -.398E-01   -.180E-03 0.192E-04 0.156E-03
   -.935E-01 -.569E+02 -.264E+01   0.815E-01 0.568E+02 0.264E+01   0.675E-02 0.418E-01 -.299E-01   -.152E-03 -.419E-03 0.132E-03
   -.102E+00 0.691E+02 0.110E+01   0.858E-01 -.690E+02 -.106E+01   0.112E-01 -.602E-01 0.497E-02   -.211E-03 0.229E-03 0.172E-03
   0.582E-02 0.276E+02 -.959E+00   -.317E-02 -.275E+02 0.912E+00   -.332E-02 -.492E-01 0.817E-01   0.286E-04 -.766E-04 -.255E-03
   -.209E-02 -.160E+02 -.180E+01   0.341E-02 0.160E+02 0.184E+01   -.234E-02 0.626E-01 -.767E-01   -.111E-04 -.738E-04 -.501E-05
   -.136E-01 0.276E+02 -.642E-01   0.119E-01 -.275E+02 0.103E+00   -.926E-03 -.474E-01 -.762E-01   -.951E-04 -.492E-04 -.184E-03
   -.101E-01 -.154E+02 -.205E+01   0.940E-02 0.154E+02 0.201E+01   -.879E-03 0.517E-01 0.782E-01   -.486E-04 -.842E-04 0.555E-04
   0.153E+01 -.160E+03 -.601E+02   -.155E+01 0.158E+03 0.614E+02   0.175E-01 0.138E+01 -.133E+01   -.455E-03 -.101E-02 0.451E-03
   0.189E+01 0.163E+03 0.434E+02   -.189E+01 -.161E+03 -.447E+02   -.959E-03 -.134E+01 0.131E+01   -.599E-03 0.208E-02 -.362E-03
   0.204E+01 -.163E+03 0.505E+02   -.203E+01 0.161E+03 -.518E+02   -.854E-02 0.134E+01 0.130E+01   -.393E-04 -.314E-03 0.803E-03
   0.209E+01 0.159E+03 -.602E+02   -.209E+01 -.158E+03 0.615E+02   0.117E-01 -.139E+01 -.132E+01   -.335E-04 0.133E-02 -.308E-03
   0.375E+00 0.112E+03 -.495E+00   -.330E+00 -.112E+03 -.737E-01   -.362E-01 0.273E+00 0.545E+00   -.958E-04 0.174E-02 -.615E-03
   0.276E+00 -.998E+02 -.836E+01   -.228E+00 0.100E+03 0.893E+01   -.362E-01 -.276E+00 -.565E+00   -.111E-03 -.122E-02 0.164E-03
   0.257E+00 0.113E+03 -.219E+01   -.229E+00 -.113E+03 0.273E+01   -.245E-01 0.279E+00 -.533E+00   -.434E-03 0.194E-02 0.201E-03
   0.175E+00 -.964E+02 -.511E+01   -.141E+00 0.967E+02 0.456E+01   -.300E-01 -.293E+00 0.529E+00   -.221E-03 -.124E-02 -.817E-04
   -.759E-01 -.611E+02 -.228E+01   0.592E-01 0.610E+02 0.229E+01   0.847E-02 0.181E-01 0.478E-01   -.524E-04 -.288E-03 -.202E-03
   -.481E-01 0.712E+02 -.178E+01   0.325E-01 -.711E+02 0.178E+01   0.777E-02 -.277E-01 -.401E-01   -.613E-04 0.159E-03 0.119E-03
   -.439E-01 -.617E+02 -.834E-01   0.386E-01 0.616E+02 0.668E-01   0.271E-02 0.334E-01 -.455E-01   -.105E-03 -.382E-03 -.202E-03
   -.228E-01 0.704E+02 -.253E+01   0.199E-01 -.704E+02 0.255E+01   0.811E-03 -.606E-01 0.318E-01   -.126E-03 0.460E-03 0.147E-03
   0.462E-02 0.274E+02 0.166E+01   -.585E-02 -.273E+02 -.170E+01   -.910E-03 -.493E-01 0.652E-01   0.473E-04 -.561E-04 -.785E-04
   0.107E-01 -.163E+02 0.169E+01   -.807E-02 0.162E+02 -.166E+01   -.293E-02 0.530E-01 -.678E-01   0.230E-04 0.701E-04 -.704E-04
   0.255E-01 0.272E+02 0.154E+01   -.232E-01 -.272E+02 -.150E+01   -.277E-02 -.496E-01 -.716E-01   0.837E-04 -.178E-03 0.538E-04
   0.142E-01 -.166E+02 0.852E+00   -.128E-01 0.166E+02 -.885E+00   -.239E-02 0.552E-01 0.667E-01   0.121E-04 -.408E-04 -.149E-03
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   0.492E+02 -.390E+02 0.125E+03   -.505E+02 0.363E+02 -.127E+03   0.130E+01 0.261E+01 0.201E+01   0.221E-02 -.259E-02 -.978E-03
 -----------------------------------------------------------------------------------------------
   0.456E+03 0.362E-01 -.773E+00   -.568E-13 0.114E-12 0.156E-12   -.456E+03 0.124E+00 0.832E+00   0.530E-01 0.521E-02 0.205E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.000935      0.000945      0.024582
      0.00000     12.39458      3.05075        -0.000706      0.011849     -0.026019
      1.93346     10.46111      5.78509        -0.000990     -0.012517     -0.036685
      1.93346     12.39458      1.68358        -0.001402      0.015605      0.031554
      0.03050     18.23852      4.40817         0.001921      0.001733     -0.018251
      0.02264      4.61931      3.05709         0.003947     -0.023073      0.031399
      1.96393     18.24769      5.79609        -0.013633     -0.025122      0.003178
      1.95656      4.61106      1.67048        -0.001122      0.005082     -0.004849
     -0.00803      6.59607      4.40409         0.003884     -0.037347     -0.000546
     -0.00194     16.26079      3.06217         0.002883      0.029826      0.005808
      1.92692      6.59088      5.79435        -0.001253     -0.018732      0.008221
      1.93051     16.26457      1.66988         0.013117      0.019894     -0.004639
      0.00000     14.32804      4.41792        -0.001686     -0.050572      0.045218
      0.00000      8.52765      3.05075        -0.006876      0.078715     -0.061204
      1.93346     14.32804      5.78509        -0.002720     -0.035750     -0.056085
      1.93346      8.52765      1.68358        -0.002071      0.046047      0.050050
      0.00000     10.46111      9.88659        -0.002073     -0.013412      0.026427
      0.00000     12.39458      8.51942        -0.000916      0.011308     -0.023125
      1.93346     10.46111     11.25376        -0.000923     -0.015734     -0.026588
      1.93346     12.39458      7.15225        -0.000335      0.016058      0.033904
      0.02479     18.23281      9.87744        -0.001194      0.010731     -0.008142
      0.03097      4.61484      8.52446        -0.006890      0.010218      0.016453
      1.95824     18.23749     11.26384        -0.005414      0.008729      0.015766
      1.96281      4.60952      7.13681        -0.002043      0.018796      0.006302
     -0.00061      6.59094      9.87206        -0.001415     -0.014590     -0.005900
     -0.00361     16.25971      8.52863         0.004738      0.020217      0.015809
      1.93158      6.59025     11.26505         0.003086     -0.017489      0.011843
      1.93080     16.26533      7.13861         0.003904      0.022279     -0.004780
      0.00000     14.32804      9.88659        -0.003012     -0.057116      0.047671
      0.00000      8.52765      8.51942         0.001165      0.039984     -0.045749
      1.93346     14.32804     11.25376        -0.005239     -0.036979     -0.036333
      1.93346      8.52765      7.15225        -0.004558      0.037913      0.038994
      0.00000     10.46111     15.35526        -0.000442     -0.010629      0.034729
      0.00000     12.39458     13.98809        -0.000834      0.017205     -0.030987
      1.93346     10.46111      0.31642        -0.002555     -0.005238     -0.038513
      1.93346     12.39458     12.62092        -0.001404      0.011073      0.035257
      0.02858     18.24147     15.34669        -0.004073      0.002656     -0.028585
      0.02833      4.62071     13.99418        -0.003281     -0.012822      0.023519
      1.96291     18.24497      0.32588        -0.005442     -0.005202      0.018787
      1.96266      4.61079     12.60927         0.003635      0.006560     -0.017156
     -0.00540      6.59428     15.34739         0.009305     -0.026598     -0.024842
     -0.00654     16.26381     14.00162         0.011650      0.017424      0.004423
      1.92943      6.59153      0.32882         0.002722     -0.019340      0.012001
      1.92833     16.26209     12.61337         0.003899      0.012157     -0.026428
      0.00000     14.32804     15.35526        -0.008106     -0.048455      0.058522
      0.00000      8.52765     13.98809        -0.007674      0.049014     -0.041207
      1.93346     14.32804      0.31642        -0.002551     -0.032909     -0.062799
      1.93346      8.52765     12.62092        -0.001980      0.022797      0.054782
      3.86693     10.46111      4.41792        -0.001902     -0.003401      0.031960
      3.86693     12.39458      3.05075        -0.000099      0.012728     -0.031482
      5.80039     10.46111      5.78509        -0.000231     -0.011320     -0.035777
      5.80039     12.39458      1.68358        -0.000816      0.015782      0.033293
      3.89625     18.24140      4.40622        -0.001450      0.005804     -0.012453
      3.88899      4.60743      3.05794         0.000616      0.013573      0.001487
      5.82819     18.24499      5.79205         0.001943     -0.002169      0.021673
      5.82210      4.60590      1.67195         0.002981      0.008354     -0.015537
      3.85869      6.58791      4.40176         0.002506     -0.001620     -0.004692
      3.86418     16.26293      3.06066         0.002520      0.020435      0.011413
      5.79212      6.59205      5.79342         0.006079     -0.021240      0.014809
      5.79834     16.26435      1.67075         0.005204      0.024338     -0.003986
      3.86693     14.32804      4.41792        -0.003326     -0.032051      0.040292
      3.86693      8.52765      3.05075        -0.007157      0.038901     -0.050041
      5.80039     14.32804      5.78509        -0.005160     -0.036484     -0.057146
      5.80039      8.52765      1.68358        -0.006133      0.039091      0.051703
      3.86693     10.46111      9.88659        -0.001313     -0.014312      0.029469
      3.86693     12.39458      8.51942        -0.001790      0.013433     -0.026994
      5.80039     10.46111     11.25376        -0.000801     -0.014768     -0.026986
      5.80039     12.39458      7.15225        -0.000244      0.015976      0.033881
      3.89110     18.24060      9.87523         0.001026      0.000638     -0.008833
      3.89561      4.61368      8.52529        -0.003670      0.003176      0.019636
      5.82385     18.24253     11.26130        -0.005258     -0.007064      0.027096
      5.82856      4.61497      7.14157         0.005935     -0.006827     -0.023333
      3.86323      6.59074      9.87280         0.004488     -0.020346     -0.013523
      3.86346     16.26354      8.52945         0.004638      0.009119      0.020064
      5.79804      6.59124     11.26179         0.004862     -0.011358      0.017697
      5.79719     16.26513      7.13864         0.004457      0.025606     -0.005540
      3.86693     14.32804      9.88659        -0.002924     -0.035701      0.043296
      3.86693      8.52765      8.51942        -0.003657      0.037579     -0.045004
      5.80039     14.32804     11.25376        -0.006068     -0.034030     -0.042311
      5.80039      8.52765      7.15225        -0.011328      0.039691      0.040293
      3.86693     10.46111     15.35526         0.000107     -0.012678      0.038831
      3.86693     12.39458     13.98809        -0.000472      0.017114     -0.033817
      5.80039     10.46111      0.31642        -0.001314     -0.006472     -0.041084
      5.80039     12.39458     12.62092        -0.000433      0.012943      0.038080
      3.89500     18.24375     15.34450        -0.000027     -0.007580     -0.020584
      3.89566      4.61442     13.99668        -0.007104      0.005666      0.014284
      5.82904     18.24289      0.32412        -0.008533      0.014515      0.026454
      5.82780      4.61529     12.61004        -0.001302      0.002370     -0.025635
      3.86249      6.59165     15.34544         0.006021     -0.023022     -0.019125
      3.86303     16.26388     14.00141        -0.000531      0.020693      0.011526
      5.79453      6.58846      0.33207         0.005235     -0.011632     -0.002443
      5.79421     16.26544     12.60849         0.008717      0.010926     -0.010456
      3.86693     14.32804     15.35526        -0.003318     -0.044328      0.061527
      3.86693      8.52765     13.98809        -0.004008      0.037676     -0.043903
      5.80039     14.32804      0.31642        -0.001647     -0.035597     -0.060613
      5.80039      8.52765     12.62092        -0.001760      0.021820      0.046680
      7.32961     24.94060      8.62004         0.022920     -0.001283      0.003420
      0.10753      3.32446      4.14620        -0.034997     -0.022259     -0.017361
      2.03824      3.30976      0.59102        -0.015423     -0.002390     -0.005040
      0.10534      3.31510      9.60692        -0.014140     -0.003566      0.005431
      2.03649      3.30610      6.06003        -0.006573      0.006026     -0.009976
      0.10370      3.31669     15.07245        -0.012933      0.004510      0.003127
      2.03875      3.30678     11.53232         0.007956      0.007974      0.006005
      3.97285      3.30465      4.13562        -0.023332      0.014662      0.029345
      5.90071      3.30365      0.59238         0.003240      0.035665      0.009038
      3.97512      3.30937      9.60219        -0.009875      0.004791      0.008350
      5.90033      3.30636      6.06846        -0.005463      0.043423     -0.033489
      3.97568      3.30855     15.07288        -0.021766      0.014135      0.004232
      5.90051      3.30791     11.53649         0.021003      0.026268     -0.009146
      0.10768     19.53343      3.31930        -0.019180      0.014116      0.026299
      2.03915     19.55018      6.87438         0.003391     -0.010366     -0.006278
      0.10166     19.53474      8.79735        -0.011889      0.008813     -0.001869
      2.03595     19.54253     12.34048         0.005016     -0.015656     -0.011167
      0.10088     19.54174     14.26378        -0.005821     -0.017257      0.005099
      2.03671     19.54637      1.40575         0.007215     -0.012897     -0.015673
      3.97615     19.54560      3.32870        -0.018925     -0.020340     -0.004050
      5.89560     19.55308      6.86665         0.006634     -0.039769      0.006816
      3.97550     19.54557      8.79824        -0.024794     -0.019606     -0.005794
      5.90058     19.55051     12.33535         0.009606     -0.029176     -0.009325
      3.97139     19.54571     14.26404        -0.009862     -0.018978     -0.000045
      5.90048     19.55010      1.39856         0.008840     -0.038266      0.007450
      7.07477      3.23924      4.78569         0.022496      0.002755      0.011201
      1.27882      3.23582     -0.05882        -0.000826     -0.005319     -0.006535
      7.07759      3.24482     10.25400         0.008029     -0.018652      0.010042
      1.27225      3.23533      5.41366         0.037573      0.001391     -0.004744
      7.07367      3.24361     15.71682         0.022523     -0.022465      0.014363
      1.27935      3.23332     10.88286         0.000775     -0.002578     -0.006444
      3.21452      3.23196      4.78809         0.009731     -0.016498     -0.009775
      5.14295      3.23761     -0.06102         0.004034     -0.021380     -0.005071
      3.21464      3.23243     10.24980         0.005002     -0.006217      0.003460
      5.14631      3.24674      5.41026         0.000637     -0.036560      0.011150
      3.21416      3.23309     15.72026         0.014561     -0.005518     -0.000689
      5.14370      3.23853     10.88350         0.000929     -0.011334     -0.005085
      7.07487     19.61288      2.67945         0.008834      0.006798     -0.021067
      1.27776     19.62477      7.52156         0.006879      0.002367      0.006869
      7.07266     19.61049      8.15297         0.010833      0.014148     -0.017663
      1.27555     19.61866     12.98847        -0.001609      0.002183      0.007550
      7.07289     19.60926     13.61627         0.012579      0.024933     -0.012082
      1.27281     19.61737      2.05157         0.018471      0.001903      0.014302
      3.21401     19.61989      2.68191         0.005480      0.012663     -0.006957
      5.13720     19.61126      7.52037         0.022354      0.024190      0.004216
      3.21618     19.62457      8.14829         0.000400      0.005317      0.012414
      5.14252     19.62026     12.98715        -0.001333      0.013699      0.006602
      3.21032     19.61614     13.61537         0.008624      0.009707     -0.004585
      5.14411     19.61351      2.05342        -0.002148      0.023530      0.001231
      6.63856     27.02881     10.38011         0.030084      0.001711      0.017331
      5.47927     26.20249     11.44780         0.005321     -0.003627     -0.023411
      7.22442     26.17399     11.83153        -0.033307     -0.016193      0.021633
      7.04224     23.49924     11.72993        -0.028572      0.016993      0.026130
      5.31062     23.75204     11.36751         0.002354      0.000704     -0.022194
      6.33435     22.84639     10.22922         0.032213     -0.013467      0.012876
      6.37130     27.15808      7.17881         0.016823     -0.017997     -0.032776
      6.55166     26.41378      5.56745        -0.048164     -0.013011      0.006933
      4.95863     26.42592      6.37858         0.025807     -0.021821      0.027228
      4.79449     23.92954      6.29839         0.023419      0.015468      0.026622
      6.37861     23.78588      5.48225        -0.047259      0.017836      0.005596
      6.09639     22.96887      7.04208         0.017788      0.016342     -0.034608
      0.46220     26.15718      8.59171         0.022244      0.010538     -0.007086
      0.29767     23.62668      8.50379         0.018821     -0.016334     -0.010382
      6.63594     24.93094     10.20228         0.003173     -0.010501      0.058891
      6.36630     25.05264      7.19177        -0.021476     -0.005222     -0.039097
      6.48984     26.13366     11.00153        -0.009415      0.019115     -0.002211
      6.31937     23.70617     10.91463        -0.013359     -0.013543     -0.007392
      6.04729     26.31426      6.55084        -0.005096      0.065520     -0.024193
      5.88761     23.88723      6.47217        -0.004743     -0.059282     -0.027922
 -----------------------------------------------------------------------------------
    total drift:                               -0.031893      0.165407      0.079946


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7122155806 eV

  energy  without entropy=     -902.8020066650  energy(sigma->0) =     -902.74214594
 
 d Force = 0.2919778E-02[ 0.208E-02, 0.376E-02]  d Energy = 0.2900286E-02 0.195E-04
 d Force =-0.1162995E+02[-0.116E+02,-0.116E+02]  d Ewald  =-0.1162996E+02 0.652E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002900  1 .order   -0.002920   -0.003763   -0.002076
  (g-gl).g = 0.863E-02      g.g   = 0.865E-02  gl.gl    = 0.861E-02
 g(Force)  = 0.865E-02   g(Stress)= 0.000E+00 ortho     = 0.388E-03
 gamma     =   1.00224
 trial     =   0.41646
 opt step  =   0.92886  (harmonic =   0.92886) maximal distance =0.01624928
 next E    =  -902.713512   (d E  =  -0.00420)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  103(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.7015922E-03  (-0.8891898E-01)
 number of electron     595.9999894 magnetization 
 augmentation part       -4.7249446 magnetization 

  free energy =  -0.902711506209E+03  energy without entropy=  -0.902801716307E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  103(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2134223E-02  (-0.2384908E-02)
 number of electron     595.9999894 magnetization 
 augmentation part       -4.7222244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9592
  0.9592

  free energy =  -0.902713640432E+03  energy without entropy=  -0.902802841660E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  103(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.7271463E-04  (-0.5840684E-04)
 number of electron     595.9999894 magnetization 
 augmentation part       -4.7226445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2241
  1.0228  1.4253

  free energy =  -0.902713567717E+03  energy without entropy=  -0.902804856955E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  103(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1288614E-03  (-0.4921319E-04)
 number of electron     595.9999894 magnetization 
 augmentation part       -4.7258354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2024
  2.2460  1.0097  0.3515

  free energy =  -0.902713696579E+03  energy without entropy=  -0.902799206694E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  103(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1797769E-03  (-0.3444145E-04)
 number of electron     595.9999894 magnetization 
 augmentation part       -4.7236477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1053
  2.3819  0.8561  0.8561  0.3270

  free energy =  -0.902713516802E+03  energy without entropy=  -0.902803965890E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  103(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.9317991E-05  (-0.8065108E-05)
 number of electron     595.9999894 magnetization 
 augmentation part       -4.7236477 magnetization 

  free energy =  -0.902713526120E+03  energy without entropy=  -0.902803474215E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6430       2 -87.6431       3 -87.6448       4 -87.6455       5 -88.0268
       6 -88.0271       7 -88.0305       8 -88.0255       9 -87.6269      10 -87.6298
      11 -87.6321      12 -87.6304      13 -87.6511      14 -87.6487      15 -87.6544
      16 -87.6528      17 -87.6451      18 -87.6442      19 -87.6460      20 -87.6462
      21 -88.0177      22 -88.0218      23 -88.0226      24 -88.0234      25 -87.6288
      26 -87.6264      27 -87.6296      28 -87.6317      29 -87.6517      30 -87.6525
      31 -87.6538      32 -87.6548      33 -87.6435      34 -87.6436      35 -87.6453
      36 -87.6448      37 -88.0202      38 -88.0198      39 -88.0232      40 -88.0253
      41 -87.6297      42 -87.6285      43 -87.6292      44 -87.6275      45 -87.6507
      46 -87.6521      47 -87.6531      48 -87.6559      49 -87.6456      50 -87.6453
      51 -87.6455      52 -87.6455      53 -88.0244      54 -88.0277      55 -88.0235
      56 -88.0268      57 -87.6319      58 -87.6307      59 -87.6318      60 -87.6330
      61 -87.6534      62 -87.6527      63 -87.6548      64 -87.6547      65 -87.6460
      66 -87.6461      67 -87.6454      68 -87.6466      69 -88.0262      70 -88.0232
      71 -88.0221      72 -88.0188      73 -87.6281      74 -87.6303      75 -87.6304
      76 -87.6324      77 -87.6549      78 -87.6525      79 -87.6554      80 -87.6554
      81 -87.6459      82 -87.6459      83 -87.6464      84 -87.6455      85 -88.0243
      86 -88.0284      87 -88.0198      88 -88.0198      89 -87.6317      90 -87.6275
      91 -87.6335      92 -87.6310      93 -87.6527      94 -87.6549      95 -87.6534
      96 -87.6555      97 -86.2115      98 -74.8354      99 -74.8238     100 -74.8281
     101 -74.8128     102 -74.8199     103 -74.8173     104 -74.8291     105 -74.8131
     106 -74.8251     107 -74.8138     108 -74.8308     109 -74.8184     110 -74.8300
     111 -74.8226     112 -74.8243     113 -74.8145     114 -74.8184     115 -74.8067
     116 -74.8250     117 -74.8149     118 -74.8283     119 -74.8198     120 -74.8214
     121 -74.8087     122 -38.2305     123 -38.1977     124 -38.2166     125 -38.1789
     126 -38.2276     127 -38.2171     128 -38.1970     129 -38.1939     130 -38.2328
     131 -38.2014     132 -38.2336     133 -38.2193     134 -38.2242     135 -38.2050
     136 -38.2314     137 -38.2046     138 -38.2144     139 -38.1870     140 -38.2147
     141 -38.1963     142 -38.2054     143 -38.2113     144 -38.2136     145 -38.2037
     146 -35.0044     147 -34.7424     148 -34.6920     149 -34.6946     150 -34.7429
     151 -35.0002     152 -35.0056     153 -34.6819     154 -34.6908     155 -34.6991
     156 -34.6811     157 -34.9940     158 -33.4528     159 -33.4561     160 -65.9974
     161 -66.0128     162 -52.1116     163 -52.1083     164 -52.1091     165 -52.1052
 
 
 
 E-fermi :   2.2503     XC(G=0):  -6.8075     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5046      2.00000
      2     -19.5020      2.00000
      3     -19.4760      2.00000
      4     -19.4735      2.00000
      5     -19.4731      2.00000
      6     -19.4707      2.00000
      7     -19.0272      2.00000
      8     -19.0258      2.00000
      9     -19.0252      2.00000
     10     -19.0231      2.00000
     11     -19.0210      2.00000
     12     -19.0163      2.00000
     13     -19.0136      2.00000
     14     -19.0112      2.00000
     15     -19.0106      2.00000
     16     -19.0086      2.00000
     17     -19.0061      2.00000
     18     -19.0046      2.00000
     19     -18.6111      2.00000
     20     -18.6061      2.00000
     21     -18.6058      2.00000
     22     -18.6036      2.00000
     23     -18.5674      2.00000
     24     -18.5639      2.00000
     25     -15.4312      2.00000
     26     -15.1944      2.00000
     27     -10.5368      2.00000
     28     -10.4790      2.00000
     29     -10.2450      2.00000
     30      -9.9141      2.00000
     31      -9.7755      2.00000
     32      -9.7748      2.00000
     33      -9.4648      2.00000
     34      -9.4633      2.00000
     35      -9.4439      2.00000
     36      -9.0398      2.00000
     37      -9.0381      2.00000
     38      -8.9262      2.00000
     39      -8.7542      2.00000
     40      -8.6189      2.00000
     41      -8.6171      2.00000
     42      -8.4047      2.00000
     43      -8.4040      2.00000
     44      -8.3562      2.00000
     45      -8.2905      2.00000
     46      -8.2889      2.00000
     47      -8.2690      2.00000
     48      -8.2663      2.00000
     49      -8.1299      2.00000
     50      -8.1275      2.00000
     51      -8.1251      2.00000
     52      -8.1232      2.00000
     53      -8.1146      2.00000
     54      -8.1142      2.00000
     55      -8.1008      2.00000
     56      -8.0504      2.00000
     57      -8.0427      2.00000
     58      -8.0302      2.00000
     59      -8.0261      2.00000
     60      -8.0257      2.00000
     61      -8.0247      2.00000
     62      -8.0218      2.00000
     63      -8.0180      2.00000
     64      -7.8158      2.00000
     65      -7.8130      2.00000
     66      -7.8109      2.00000
     67      -7.8090      2.00000
     68      -7.7897      2.00000
     69      -7.7808      2.00000
     70      -7.6844      2.00000
     71      -7.4386      2.00000
     72      -7.4335      2.00000
     73      -7.4045      2.00000
     74      -7.4030      2.00000
     75      -7.4021      2.00000
     76      -7.4009      2.00000
     77      -7.1935      2.00000
     78      -7.1887      2.00000
     79      -7.1832      2.00000
     80      -7.1787      2.00000
     81      -6.9958      2.00000
     82      -6.9945      2.00000
     83      -6.9765      2.00000
     84      -6.8860      2.00000
     85      -6.8841      2.00000
     86      -6.7837      2.00000
     87      -6.7828      2.00000
     88      -6.7822      2.00000
     89      -6.7816      2.00000
     90      -6.4497      2.00000
     91      -6.1894      2.00000
     92      -6.1826      2.00000
     93      -6.1596      2.00000
     94      -6.1583      2.00000
     95      -6.1337      2.00000
     96      -6.0966      2.00000
     97      -6.0953      2.00000
     98      -6.0579      2.00000
     99      -6.0523      2.00000
    100      -6.0513      2.00000
    101      -6.0484      2.00000
    102      -6.0473      2.00000
    103      -5.6947      2.00000
    104      -5.4828      2.00000
    105      -5.4731      2.00000
    106      -5.4344      2.00000
    107      -5.4275      2.00000
    108      -5.3896      2.00000
    109      -5.3885      2.00000
    110      -5.3860      2.00000
    111      -5.3853      2.00000
    112      -5.1226      2.00000
    113      -5.1224      2.00000
    114      -5.1223      2.00000
    115      -5.1222      2.00000
    116      -5.0835      2.00000
    117      -5.0165      2.00000
    118      -5.0163      2.00000
    119      -4.8683      2.00000
    120      -4.8624      2.00000
    121      -4.8618      2.00000
    122      -4.8589      2.00000
    123      -4.6955      2.00000
    124      -4.6942      2.00000
    125      -4.6881      2.00000
    126      -4.6870      2.00000
    127      -4.6666      2.00000
    128      -4.6657      2.00000
    129      -4.6610      2.00000
    130      -4.6585      2.00000
    131      -4.6573      2.00000
    132      -4.5076      2.00000
    133      -4.3941      2.00000
    134      -4.3895      2.00000
    135      -4.3490      2.00000
    136      -4.3486      2.00000
    137      -4.2856      2.00000
    138      -4.1516      2.00000
    139      -4.1510      2.00000
    140      -4.0859      2.00000
    141      -4.0850      2.00000
    142      -4.0563      2.00000
    143      -4.0040      2.00000
    144      -3.9943      2.00000
    145      -3.8654      2.00000
    146      -3.7384      2.00000
    147      -3.7380      2.00000
    148      -3.5974      2.00000
    149      -3.5964      2.00000
    150      -3.4075      2.00000
    151      -3.4063      2.00000
    152      -3.3971      2.00000
    153      -3.3965      2.00000
    154      -3.3927      2.00000
    155      -3.3894      2.00000
    156      -3.3880      2.00000
    157      -3.3611      2.00000
    158      -3.3539      2.00000
    159      -3.3495      2.00000
    160      -3.3459      2.00000
    161      -3.3445      2.00000
    162      -3.3259      2.00000
    163      -3.0869      2.00000
    164      -3.0858      2.00000
    165      -3.0382      2.00000
    166      -2.9178      2.00000
    167      -2.9167      2.00000
    168      -2.8467      2.00000
    169      -2.8416      2.00000
    170      -2.8413      2.00000
    171      -2.8369      2.00000
    172      -2.6825      2.00000
    173      -2.6816      2.00000
    174      -2.6757      2.00000
    175      -2.6737      2.00000
    176      -2.6526      2.00000
    177      -2.5775      2.00000
    178      -2.5214      2.00000
    179      -2.5050      2.00000
    180      -2.5037      2.00000
    181      -2.4502      2.00000
    182      -2.4420      2.00000
    183      -2.4416      2.00000
    184      -2.4395      2.00000
    185      -2.4352      2.00000
    186      -2.4316      2.00000
    187      -2.4313      2.00000
    188      -2.4290      2.00000
    189      -2.4264      2.00000
    190      -2.4256      2.00000
    191      -2.3947      2.00000
    192      -2.3313      2.00000
    193      -2.3291      2.00000
    194      -2.3257      2.00000
    195      -2.3249      2.00000
    196      -2.3115      2.00000
    197      -2.1112      2.00000
    198      -2.1101      2.00000
    199      -2.0936      2.00000
    200      -2.0932      2.00000
    201      -2.0616      2.00000
    202      -2.0490      2.00000
    203      -1.9770      2.00000
    204      -1.9762      2.00000
    205      -1.9747      2.00000
    206      -1.9742      2.00000
    207      -1.9161      2.00000
    208      -1.8658      2.00000
    209      -1.8655      2.00000
    210      -1.8646      2.00000
    211      -1.8642      2.00000
    212      -1.7841      2.00000
    213      -1.7826      2.00000
    214      -1.6731      2.00000
    215      -1.6723      2.00000
    216      -1.6417      2.00000
    217      -1.6026      2.00000
    218      -1.4620      2.00000
    219      -1.4604      2.00000
    220      -1.4532      2.00000
    221      -1.3871      2.00000
    222      -1.2956      2.00000
    223      -1.2936      2.00000
    224      -1.2928      2.00000
    225      -1.2624      2.00000
    226      -1.2619      2.00000
    227      -1.2254      2.00000
    228      -1.1087      2.00000
    229      -1.1072      2.00000
    230      -1.1054      2.00000
    231      -1.1045      2.00000
    232      -1.0751      2.00000
    233      -1.0743      2.00000
    234      -1.0556      2.00000
    235      -1.0548      2.00000
    236      -1.0543      2.00000
    237      -1.0530      2.00000
    238      -0.9240      2.00000
    239      -0.9219      2.00000
    240      -0.9067      2.00000
    241      -0.8939      2.00000
    242      -0.8932      2.00000
    243      -0.8778      2.00000
    244      -0.8074      2.00000
    245      -0.8069      2.00000
    246      -0.6110      2.00000
    247      -0.6021      2.00000
    248      -0.5167      2.00000
    249      -0.5160      2.00000
    250      -0.4695      2.00000
    251      -0.4686      2.00000
    252      -0.4545      2.00000
    253      -0.4529      2.00000
    254      -0.4521      2.00000
    255      -0.4516      2.00000
    256      -0.4422      2.00000
    257      -0.3556      2.00000
    258      -0.3528      2.00000
    259      -0.3013      2.00000
    260      -0.3011      2.00000
    261      -0.2447      2.00000
    262      -0.2442      2.00000
    263      -0.2422      2.00000
    264      -0.2415      2.00000
    265      -0.1139      2.00000
    266      -0.1133      2.00000
    267      -0.0260      2.00000
    268       0.0125      2.00000
    269       0.0159      2.00000
    270       0.0743      2.00000
    271       0.1093      2.00000
    272       0.1103      2.00000
    273       0.1134      2.00000
    274       0.1137      2.00000
    275       0.1544      2.00000
    276       0.1550      2.00000
    277       0.2587      2.00000
    278       0.2590      2.00000
    279       0.3478      2.00000
    280       0.3478      2.00000
    281       0.4207      2.00000
    282       0.4210      2.00000
    283       0.4936      2.00000
    284       0.4942      2.00000
    285       0.5028      2.00000
    286       0.5031      2.00000
    287       0.5679      2.00000
    288       0.6857      2.00000
    289       0.7711      2.00000
    290       0.7725      2.00000
    291       0.7817      2.00000
    292       0.7830      2.00000
    293       0.8916      2.00000
    294       1.0047      2.00000
    295       1.2966      2.00000
    296       1.4270      2.00000
    297       1.7069      2.00083
    298       2.0824      1.99915
    299       2.3072      0.53946
    300       2.4440     -0.04303
    301       2.4447     -0.04384
    302       2.5272     -0.06466
    303       2.5281     -0.06434
    304       2.5286     -0.06418
    305       2.5287     -0.06412
    306       2.5844     -0.03973
    307       2.8083     -0.00058
    308       2.8875     -0.00006
    309       2.8879     -0.00006
    310       2.9963     -0.00000
    311       3.0952     -0.00000
    312       3.0956     -0.00000
    313       3.1914     -0.00000
    314       3.1938     -0.00000
    315       3.2017     -0.00000
    316       3.2021     -0.00000
    317       3.2799     -0.00000
    318       3.2803     -0.00000
    319       3.2819     -0.00000
    320       3.2829     -0.00000
    321       3.2846     -0.00000
    322       3.3460     -0.00000
    323       3.3492     -0.00000
    324       3.3708     -0.00000
    325       3.3711     -0.00000
    326       3.4060     -0.00000
    327       3.4070     -0.00000
    328       3.4767     -0.00000
    329       3.4810     -0.00000
    330       3.4847     -0.00000
    331       3.4847     -0.00000
    332       3.4861     -0.00000
    333       3.4884     -0.00000
    334       3.5561     -0.00000
    335       3.5572     -0.00000
    336       3.5585     -0.00000
    337       3.5587     -0.00000
    338       3.6312     -0.00000
    339       3.6323     -0.00000
    340       3.6354     -0.00000
    341       3.6366     -0.00000
    342       3.8870     -0.00000
    343       3.8876     -0.00000
    344       4.0059     -0.00000
    345       4.0357     -0.00000
    346       4.0374     -0.00000
    347       4.0383     -0.00000
    348       4.0401     -0.00000
    349       4.1282     -0.00000
    350       4.1302     -0.00000
    351       4.1324     -0.00000
    352       4.1362     -0.00000
    353       4.1383     -0.00000
    354       4.1642     -0.00000
    355       4.3611     -0.00000
    356       4.3613     -0.00000
    357       4.3625     -0.00000
    358       4.3628     -0.00000
    359       4.3684     -0.00000
    360       4.3880     -0.00000
    361       4.4257     -0.00000
    362       4.4265     -0.00000
    363       4.4631     -0.00000
    364       4.4660     -0.00000
    365       4.5285     -0.00000
    366       4.5950     -0.00000
    367       4.7283     -0.00000
    368       4.7290     -0.00000
    369       4.7538     -0.00000
    370       4.7610     -0.00000
    371       4.8078     -0.00000
    372       4.8322     -0.00000
    373       4.8325     -0.00000
    374       4.9111     -0.00000
    375       4.9462     -0.00000
    376       4.9472     -0.00000
    377       4.9494     -0.00000
    378       4.9506     -0.00000
    379       4.9798     -0.00000
    380       4.9809     -0.00000
    381       5.0515     -0.00000
    382       5.0522     -0.00000
    383       5.0768     -0.00000
    384       5.0783     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3614      2.00000
      2     -19.3603      2.00000
      3     -19.3589      2.00000
      4     -19.3570      2.00000
      5     -19.3398      2.00000
      6     -19.3390      2.00000
      7     -19.3373      2.00000
      8     -19.3358      2.00000
      9     -19.3352      2.00000
     10     -19.3340      2.00000
     11     -19.3339      2.00000
     12     -19.3305      2.00000
     13     -18.7240      2.00000
     14     -18.7230      2.00000
     15     -18.7218      2.00000
     16     -18.7192      2.00000
     17     -18.7182      2.00000
     18     -18.7179      2.00000
     19     -18.7152      2.00000
     20     -18.7146      2.00000
     21     -18.6943      2.00000
     22     -18.6931      2.00000
     23     -18.6917      2.00000
     24     -18.6892      2.00000
     25     -15.4312      2.00000
     26     -15.1943      2.00000
     27     -10.5367      2.00000
     28     -10.4790      2.00000
     29      -9.7176      2.00000
     30      -9.7170      2.00000
     31      -9.3984      2.00000
     32      -9.3968      2.00000
     33      -9.2773      2.00000
     34      -9.2767      2.00000
     35      -9.2762      2.00000
     36      -9.2758      2.00000
     37      -8.9945      2.00000
     38      -8.9923      2.00000
     39      -8.9913      2.00000
     40      -8.9907      2.00000
     41      -8.9550      2.00000
     42      -8.9542      2.00000
     43      -8.7543      2.00000
     44      -8.6340      2.00000
     45      -8.6325      2.00000
     46      -8.6314      2.00000
     47      -8.6294      2.00000
     48      -8.4770      2.00000
     49      -8.4753      2.00000
     50      -8.2823      2.00000
     51      -8.2815      2.00000
     52      -8.2810      2.00000
     53      -8.2791      2.00000
     54      -8.1008      2.00000
     55      -8.0209      2.00000
     56      -8.0200      2.00000
     57      -8.0198      2.00000
     58      -8.0195      2.00000
     59      -7.9645      2.00000
     60      -7.9625      2.00000
     61      -7.9615      2.00000
     62      -7.9599      2.00000
     63      -7.9312      2.00000
     64      -7.9289      2.00000
     65      -7.6948      2.00000
     66      -7.6941      2.00000
     67      -7.6940      2.00000
     68      -7.6934      2.00000
     69      -7.6515      2.00000
     70      -7.6495      2.00000
     71      -7.6488      2.00000
     72      -7.6467      2.00000
     73      -7.2758      2.00000
     74      -7.2739      2.00000
     75      -7.2718      2.00000
     76      -7.2713      2.00000
     77      -7.2579      2.00000
     78      -7.2542      2.00000
     79      -7.2253      2.00000
     80      -7.2245      2.00000
     81      -7.2237      2.00000
     82      -7.2216      2.00000
     83      -7.2181      2.00000
     84      -7.2146      2.00000
     85      -7.2110      2.00000
     86      -7.2077      2.00000
     87      -6.5430      2.00000
     88      -6.5428      2.00000
     89      -6.5244      2.00000
     90      -6.5206      2.00000
     91      -6.1026      2.00000
     92      -6.1015      2.00000
     93      -6.0972      2.00000
     94      -6.0961      2.00000
     95      -6.0930      2.00000
     96      -6.0917      2.00000
     97      -6.0572      2.00000
     98      -6.0045      2.00000
     99      -6.0031      2.00000
    100      -5.9996      2.00000
    101      -5.9980      2.00000
    102      -5.9224      2.00000
    103      -5.9204      2.00000
    104      -5.4818      2.00000
    105      -5.4798      2.00000
    106      -5.3307      2.00000
    107      -5.3271      2.00000
    108      -5.3212      2.00000
    109      -5.3174      2.00000
    110      -4.9945      2.00000
    111      -4.9941      2.00000
    112      -4.9924      2.00000
    113      -4.9918      2.00000
    114      -4.8477      2.00000
    115      -4.8409      2.00000
    116      -4.8087      2.00000
    117      -4.8081      2.00000
    118      -4.8066      2.00000
    119      -4.8065      2.00000
    120      -4.6597      2.00000
    121      -4.5511      2.00000
    122      -4.5504      2.00000
    123      -4.5495      2.00000
    124      -4.5486      2.00000
    125      -4.3336      2.00000
    126      -4.3325      2.00000
    127      -4.3315      2.00000
    128      -4.3307      2.00000
    129      -4.2863      2.00000
    130      -4.2859      2.00000
    131      -4.2778      2.00000
    132      -4.2442      2.00000
    133      -4.2422      2.00000
    134      -4.2394      2.00000
    135      -4.2380      2.00000
    136      -4.0593      2.00000
    137      -3.9944      2.00000
    138      -3.9308      2.00000
    139      -3.9282      2.00000
    140      -3.9273      2.00000
    141      -3.9262      2.00000
    142      -3.8663      2.00000
    143      -3.6391      2.00000
    144      -3.6344      2.00000
    145      -3.5575      2.00000
    146      -3.5570      2.00000
    147      -3.5525      2.00000
    148      -3.5511      2.00000
    149      -3.2905      2.00000
    150      -3.2893      2.00000
    151      -3.2879      2.00000
    152      -3.2878      2.00000
    153      -3.2060      2.00000
    154      -3.2016      2.00000
    155      -3.1852      2.00000
    156      -3.1803      2.00000
    157      -3.0925      2.00000
    158      -3.0916      2.00000
    159      -3.0870      2.00000
    160      -3.0866      2.00000
    161      -3.0332      2.00000
    162      -2.9969      2.00000
    163      -2.9961      2.00000
    164      -2.9945      2.00000
    165      -2.9938      2.00000
    166      -2.9558      2.00000
    167      -2.9526      2.00000
    168      -2.9499      2.00000
    169      -2.9491      2.00000
    170      -2.8985      2.00000
    171      -2.8977      2.00000
    172      -2.8970      2.00000
    173      -2.8956      2.00000
    174      -2.8695      2.00000
    175      -2.8665      2.00000
    176      -2.7718      2.00000
    177      -2.7651      2.00000
    178      -2.7409      2.00000
    179      -2.7347      2.00000
    180      -2.6156      2.00000
    181      -2.6153      2.00000
    182      -2.4580      2.00000
    183      -2.4544      2.00000
    184      -2.4354      2.00000
    185      -2.3956      2.00000
    186      -2.3480      2.00000
    187      -2.3470      2.00000
    188      -2.3441      2.00000
    189      -2.3416      2.00000
    190      -2.3230      2.00000
    191      -2.3216      2.00000
    192      -2.3196      2.00000
    193      -2.3188      2.00000
    194      -2.1780      2.00000
    195      -2.1770      2.00000
    196      -2.1742      2.00000
    197      -2.1720      2.00000
    198      -2.1528      2.00000
    199      -2.1517      2.00000
    200      -2.1503      2.00000
    201      -2.1476      2.00000
    202      -2.1431      2.00000
    203      -2.1412      2.00000
    204      -2.1392      2.00000
    205      -2.1377      2.00000
    206      -2.0654      2.00000
    207      -2.0439      2.00000
    208      -2.0406      2.00000
    209      -1.9301      2.00000
    210      -1.9290      2.00000
    211      -1.9171      2.00000
    212      -1.8878      2.00000
    213      -1.8865      2.00000
    214      -1.8856      2.00000
    215      -1.8846      2.00000
    216      -1.7301      2.00000
    217      -1.7271      2.00000
    218      -1.7254      2.00000
    219      -1.7243      2.00000
    220      -1.6654      2.00000
    221      -1.6650      2.00000
    222      -1.6343      2.00000
    223      -1.6341      2.00000
    224      -1.6332      2.00000
    225      -1.6328      2.00000
    226      -1.6181      2.00000
    227      -1.6144      2.00000
    228      -1.5220      2.00000
    229      -1.5202      2.00000
    230      -1.5196      2.00000
    231      -1.5186      2.00000
    232      -1.4514      2.00000
    233      -1.3895      2.00000
    234      -1.3118      2.00000
    235      -1.3103      2.00000
    236      -1.2073      2.00000
    237      -1.2065      2.00000
    238      -1.2058      2.00000
    239      -1.2042      2.00000
    240      -1.1342      2.00000
    241      -1.1339      2.00000
    242      -1.0323      2.00000
    243      -1.0272      2.00000
    244      -1.0231      2.00000
    245      -1.0192      2.00000
    246      -0.9906      2.00000
    247      -0.9879      2.00000
    248      -0.9739      2.00000
    249      -0.9729      2.00000
    250      -0.9688      2.00000
    251      -0.9685      2.00000
    252      -0.8757      2.00000
    253      -0.6385      2.00000
    254      -0.6371      2.00000
    255      -0.5808      2.00000
    256      -0.5806      2.00000
    257      -0.5803      2.00000
    258      -0.5802      2.00000
    259      -0.5269      2.00000
    260      -0.5260      2.00000
    261      -0.5235      2.00000
    262      -0.5230      2.00000
    263      -0.5126      2.00000
    264      -0.5119      2.00000
    265      -0.5110      2.00000
    266      -0.5107      2.00000
    267      -0.3853      2.00000
    268      -0.3829      2.00000
    269      -0.2630      2.00000
    270      -0.2622      2.00000
    271      -0.2608      2.00000
    272      -0.2594      2.00000
    273      -0.1658      2.00000
    274      -0.1622      2.00000
    275      -0.0990      2.00000
    276      -0.0967      2.00000
    277      -0.0709      2.00000
    278      -0.0690      2.00000
    279       0.0205      2.00000
    280       0.0226      2.00000
    281       0.0240      2.00000
    282       0.0251      2.00000
    283       0.0993      2.00000
    284       0.1002      2.00000
    285       0.1022      2.00000
    286       0.1026      2.00000
    287       0.4260      2.00000
    288       0.4268      2.00000
    289       0.4277      2.00000
    290       0.4283      2.00000
    291       0.5977      2.00000
    292       0.5982      2.00000
    293       0.5986      2.00000
    294       0.5996      2.00000
    295       0.6469      2.00000
    296       0.6501      2.00000
    297       1.7022      2.00074
    298       2.0864      1.98996
    299       2.4949     -0.07091
    300       2.4967     -0.07090
    301       2.7594     -0.00189
    302       2.7611     -0.00181
    303       3.0144     -0.00000
    304       3.0161     -0.00000
    305       3.3130     -0.00000
    306       3.3166     -0.00000
    307       3.3168     -0.00000
    308       3.3174     -0.00000
    309       3.3184     -0.00000
    310       3.3188     -0.00000
    311       3.4178     -0.00000
    312       3.4183     -0.00000
    313       3.4190     -0.00000
    314       3.4194     -0.00000
    315       3.6462     -0.00000
    316       3.6492     -0.00000
    317       3.6634     -0.00000
    318       3.6656     -0.00000
    319       3.6673     -0.00000
    320       3.6679     -0.00000
    321       3.6978     -0.00000
    322       3.6982     -0.00000
    323       3.7039     -0.00000
    324       3.7070     -0.00000
    325       3.7786     -0.00000
    326       3.7791     -0.00000
    327       3.7796     -0.00000
    328       3.7803     -0.00000
    329       4.0634     -0.00000
    330       4.0648     -0.00000
    331       4.0652     -0.00000
    332       4.0659     -0.00000
    333       4.1123     -0.00000
    334       4.1132     -0.00000
    335       4.2054     -0.00000
    336       4.2063     -0.00000
    337       4.2184     -0.00000
    338       4.2196     -0.00000
    339       4.3980     -0.00000
    340       4.3994     -0.00000
    341       4.4004     -0.00000
    342       4.4019     -0.00000
    343       4.4947     -0.00000
    344       4.4957     -0.00000
    345       4.4961     -0.00000
    346       4.4970     -0.00000
    347       4.4983     -0.00000
    348       4.4996     -0.00000
    349       4.5480     -0.00000
    350       4.5484     -0.00000
    351       4.5487     -0.00000
    352       4.5496     -0.00000
    353       4.5900     -0.00000
    354       4.5977     -0.00000
    355       4.8247     -0.00000
    356       4.8258     -0.00000
    357       4.8280     -0.00000
    358       4.8284     -0.00000
    359       4.9530     -0.00000
    360       4.9557     -0.00000
    361       4.9963     -0.00000
    362       4.9970     -0.00000
    363       4.9973     -0.00000
    364       4.9976     -0.00000
    365       5.0029     -0.00000
    366       5.0056     -0.00000
    367       5.1285     -0.00000
    368       5.1307     -0.00000
    369       5.1349     -0.00000
    370       5.1358     -0.00000
    371       5.1511     -0.00000
    372       5.1571     -0.00000
    373       5.3159     -0.00000
    374       5.3227     -0.00000
    375       5.3566     -0.00000
    376       5.3585     -0.00000
    377       5.3603     -0.00000
    378       5.3612     -0.00000
    379       5.4159     -0.00000
    380       5.4161     -0.00000
    381       5.4173     -0.00000
    382       5.4186     -0.00000
    383       5.6471     -0.00000
    384       5.6483     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.862  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.001  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.001  -0.003   0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.001  -0.003  -0.003   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.934  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
  0.000  -0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23663.36098-33753.34427 24102.33210    54.95130   -58.27689   101.70661
  Hartree 30530.92034-24587.33435 29858.52902    36.14518   -50.55988    71.83709
  E(xc)   -2174.01879 -2177.31121 -2171.02082     0.06654    -0.03422     0.08394
  Local  -61617.44681 50833.30699-61300.29395   -88.80397   107.70606  -171.10741
  n-local  2964.90570  2971.93383  2982.98868     0.65983     0.32782     0.74729
  augment  -398.30919  -385.44385  -397.56368    -0.08568     0.05270    -0.09542
  Kinetic  6762.72747  6815.98780  6613.25220    -2.84617     0.60136    -3.12630
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.5092833    -19.8540381    -49.4254553      0.0870470     -0.1830546      0.0458023
  in kB       -2.4437328     -8.8065837    -21.9234702      0.0386111     -0.0811969      0.0203164
  external PRESSURE =     -11.0579289 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.917E-02 0.273E+02 0.165E+01   0.110E-01 -.272E+02 -.170E+01   -.271E-02 -.401E-01 0.735E-01   -.628E-04 -.240E-03 -.159E-03
   -.901E-02 -.163E+02 0.171E+01   0.946E-02 0.162E+02 -.166E+01   -.117E-02 0.556E-01 -.743E-01   -.309E-04 -.264E-03 -.126E-03
   -.280E-01 0.272E+02 0.154E+01   0.285E-01 -.272E+02 -.150E+01   -.162E-02 -.498E-01 -.728E-01   -.110E-03 0.314E-05 0.179E-04
   -.133E-01 -.166E+02 0.844E+00   0.129E-01 0.166E+02 -.880E+00   -.104E-02 0.607E-01 0.675E-01   -.227E-04 -.300E-03 -.237E-03
   0.113E+01 -.149E+03 -.374E+02   -.113E+01 0.148E+03 0.387E+02   0.349E-02 0.140E+01 -.128E+01   -.111E-02 -.436E-02 -.471E-03
   0.252E+01 0.164E+03 0.600E+02   -.251E+01 -.163E+03 -.613E+02   0.483E-02 -.141E+01 0.129E+01   -.925E-03 0.434E-02 0.111E-03
   0.196E+01 -.144E+03 0.649E+02   -.197E+01 0.142E+03 -.662E+02   -.349E-03 0.136E+01 0.131E+01   -.232E-03 -.202E-02 -.704E-03
   0.277E+01 0.168E+03 -.477E+02   -.274E+01 -.166E+03 0.490E+02   -.291E-01 -.136E+01 -.129E+01   -.579E-03 0.374E-02 0.219E-02
   0.241E+00 0.109E+03 0.615E+01   -.221E+00 -.109E+03 -.674E+01   -.137E-01 0.239E+00 0.598E+00   -.376E-03 0.113E-02 -.538E-03
   0.187E+00 -.101E+03 0.385E+01   -.152E+00 0.101E+03 -.327E+01   -.310E-01 -.281E+00 -.585E+00   -.304E-03 -.160E-03 0.615E-03
   0.203E+00 0.107E+03 0.174E+01   -.155E+00 -.107E+03 -.120E+01   -.415E-01 0.288E+00 -.531E+00   -.901E-03 0.190E-02 -.121E-03
   0.206E+00 -.103E+03 0.490E+01   -.166E+00 0.104E+03 -.545E+01   -.220E-01 -.258E+00 0.551E+00   -.331E-03 -.110E-02 0.153E-03
   -.725E-01 -.589E+02 0.320E+01   0.657E-01 0.588E+02 -.320E+01   0.487E-02 0.129E-01 0.486E-01   -.216E-03 -.231E-03 0.708E-04
   -.851E-01 0.710E+02 0.240E+01   0.666E-01 -.710E+02 -.238E+01   0.110E-01 0.484E-01 -.821E-01   -.935E-04 0.191E-04 0.300E-03
   -.743E-01 -.575E+02 0.343E+01   0.649E-01 0.574E+02 -.345E+01   0.696E-02 0.327E-01 -.341E-01   -.199E-03 -.823E-03 -.146E-03
   -.663E-01 0.718E+02 0.850E+00   0.664E-01 -.718E+02 -.832E+00   -.184E-02 -.156E-01 0.355E-01   -.308E-03 0.711E-03 -.178E-03
   -.110E-01 0.272E+02 -.811E+00   0.101E-01 -.272E+02 0.767E+00   -.129E-02 -.601E-01 0.707E-01   -.829E-04 -.294E-04 0.215E-03
   -.188E-01 -.144E+02 0.204E+00   0.198E-01 0.144E+02 -.156E+00   -.183E-02 0.496E-01 -.708E-01   -.553E-04 -.463E-04 0.343E-03
   -.486E-02 0.273E+02 -.140E+01   0.712E-02 -.273E+02 0.144E+01   -.324E-02 -.649E-01 -.669E-01   -.469E-04 0.178E-03 0.180E-03
   -.208E-01 -.147E+02 0.114E+01   0.218E-01 0.147E+02 -.117E+01   -.150E-02 0.647E-01 0.708E-01   -.119E-03 -.217E-03 0.173E-03
   0.113E+00 -.132E+03 -.577E+02   -.121E+00 0.131E+03 0.590E+02   0.692E-02 0.139E+01 -.127E+01   -.649E-03 -.431E-02 0.141E-02
   0.157E+01 0.150E+03 0.520E+02   -.155E+01 -.149E+03 -.533E+02   -.223E-01 -.136E+01 0.130E+01   -.487E-04 0.399E-02 -.134E-02
   0.137E+01 -.141E+03 0.394E+02   -.139E+01 0.139E+03 -.407E+02   0.191E-01 0.140E+01 0.129E+01   -.516E-03 -.275E-02 -.446E-03
   0.177E+01 0.153E+03 -.468E+02   -.179E+01 -.151E+03 0.481E+02   0.142E-01 -.133E+01 -.128E+01   0.915E-04 0.116E-02 -.494E-03
   0.168E+00 0.105E+03 -.191E+00   -.137E+00 -.105E+03 -.383E+00   -.322E-01 0.271E+00 0.576E+00   -.323E-03 0.227E-02 -.455E-03
   -.161E+00 -.897E+02 -.932E+00   0.180E+00 0.900E+02 0.152E+01   -.109E-01 -.293E+00 -.584E+00   -.458E-03 -.177E-02 0.666E-03
   0.255E+00 0.107E+03 -.579E+01   -.216E+00 -.107E+03 0.633E+01   -.334E-01 0.296E+00 -.532E+00   -.186E-03 0.225E-02 0.344E-04
   0.171E+00 -.920E+02 0.628E+01   -.130E+00 0.923E+02 -.682E+01   -.359E-01 -.246E+00 0.537E+00   -.729E-03 -.211E-02 0.851E-04
   -.112E+00 -.556E+02 -.184E+01   0.104E+00 0.556E+02 0.183E+01   0.487E-02 0.103E-02 0.607E-01   -.152E-03 -.382E-03 -.104E-03
   -.239E-01 0.686E+02 0.364E+00   0.287E-01 -.686E+02 -.366E+00   -.323E-02 -.785E-02 -.450E-01   -.235E-03 0.331E-03 0.206E-03
   -.966E-01 -.569E+02 -.263E+01   0.848E-01 0.568E+02 0.262E+01   0.685E-02 0.374E-01 -.345E-01   -.205E-03 -.941E-03 0.158E-03
   -.114E+00 0.691E+02 0.109E+01   0.980E-01 -.690E+02 -.106E+01   0.116E-01 -.550E-01 0.949E-02   -.288E-03 0.603E-03 0.205E-03
   0.701E-02 0.276E+02 -.963E+00   -.437E-02 -.275E+02 0.915E+00   -.328E-02 -.487E-01 0.823E-01   0.416E-04 0.369E-05 -.315E-03
   -.266E-02 -.160E+02 -.179E+01   0.368E-02 0.160E+02 0.184E+01   -.203E-02 0.618E-01 -.781E-01   -.129E-04 -.281E-03 -.184E-04
   -.158E-01 0.276E+02 -.641E-01   0.135E-01 -.275E+02 0.104E+00   -.485E-03 -.465E-01 -.771E-01   -.124E-03 0.236E-04 -.244E-03
   -.116E-01 -.154E+02 -.205E+01   0.102E-01 0.154E+02 0.201E+01   -.196E-03 0.515E-01 0.781E-01   -.695E-04 -.284E-03 0.826E-04
   0.144E+01 -.160E+03 -.602E+02   -.146E+01 0.159E+03 0.615E+02   0.165E-01 0.137E+01 -.132E+01   -.610E-03 -.129E-02 0.617E-03
   0.182E+01 0.163E+03 0.435E+02   -.182E+01 -.161E+03 -.448E+02   -.239E-02 -.135E+01 0.131E+01   -.781E-03 0.270E-02 -.334E-03
   0.195E+01 -.163E+03 0.507E+02   -.196E+01 0.161E+03 -.519E+02   -.501E-02 0.133E+01 0.128E+01   -.668E-04 -.366E-03 0.107E-02
   0.205E+01 0.160E+03 -.603E+02   -.207E+01 -.158E+03 0.616E+02   0.164E-01 -.140E+01 -.132E+01   -.591E-04 0.186E-02 -.382E-03
   0.378E+00 0.112E+03 -.548E+00   -.330E+00 -.112E+03 -.241E-01   -.401E-01 0.258E+00 0.560E+00   -.120E-03 0.265E-02 -.728E-03
   0.275E+00 -.998E+02 -.834E+01   -.226E+00 0.100E+03 0.891E+01   -.366E-01 -.269E+00 -.570E+00   -.146E-03 -.198E-02 0.185E-03
   0.232E+00 0.113E+03 -.216E+01   -.205E+00 -.113E+03 0.271E+01   -.235E-01 0.265E+00 -.540E+00   -.564E-03 0.295E-02 0.285E-03
   0.165E+00 -.965E+02 -.511E+01   -.131E+00 0.968E+02 0.456E+01   -.275E-01 -.285E+00 0.533E+00   -.295E-03 -.205E-02 -.116E-03
   -.798E-01 -.611E+02 -.229E+01   0.629E-01 0.610E+02 0.230E+01   0.869E-02 0.110E-01 0.516E-01   -.628E-04 -.800E-03 -.265E-03
   -.511E-01 0.712E+02 -.176E+01   0.351E-01 -.711E+02 0.177E+01   0.778E-02 -.127E-01 -.505E-01   -.804E-04 0.585E-03 0.170E-03
   -.495E-01 -.617E+02 -.825E-01   0.421E-01 0.616E+02 0.667E-01   0.348E-02 0.314E-01 -.471E-01   -.145E-03 -.910E-03 -.248E-03
   -.290E-01 0.705E+02 -.254E+01   0.249E-01 -.704E+02 0.256E+01   0.164E-02 -.574E-01 0.347E-01   -.172E-03 0.967E-03 0.201E-03
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   -.225E+02 -.850E+02 0.306E+02   0.270E+02 0.845E+02 -.228E+02   -.445E+01 0.546E+00 -.782E+01   0.377E-02 -.114E-02 -.191E-02
   0.126E+02 -.109E+03 -.131E+03   -.130E+02 0.112E+03 0.134E+03   0.392E+00 -.270E+01 -.224E+01   0.270E-02 0.384E-02 0.661E-02
   0.309E+02 -.466E+02 -.119E+03   -.317E+02 0.439E+02 0.121E+03   0.767E+00 0.281E+01 -.204E+01   0.258E-02 -.857E-02 0.572E-02
   0.321E+02 -.101E+03 0.113E+03   -.331E+02 0.104E+03 -.115E+03   0.863E+00 -.287E+01 0.180E+01   0.384E-02 0.175E-02 -.619E-03
   0.493E+02 -.390E+02 0.125E+03   -.506E+02 0.363E+02 -.127E+03   0.125E+01 0.262E+01 0.200E+01   0.264E-02 -.432E-02 -.190E-02
 -----------------------------------------------------------------------------------------------
   0.457E+03 -.343E-01 -.690E+00   -.639E-13 0.384E-12 0.142E-13   -.457E+03 0.188E+00 0.746E+00   0.709E-01 0.953E-02 0.296E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.000731      0.001187      0.024112
      0.00000     12.39458      3.05075        -0.000551      0.012126     -0.025834
      1.93346     10.46111      5.78509        -0.000984     -0.012317     -0.036388
      1.93346     12.39458      1.68358        -0.001287      0.015697      0.031254
      0.03126     18.23733      4.40752         0.003499      0.007787     -0.005931
      0.02291      4.62098      3.05840         0.006096     -0.019310      0.006831
      1.96434     18.24825      5.79635        -0.005505     -0.033089     -0.002033
      1.95661      4.61106      1.67032         0.004827      0.015395      0.007009
     -0.00842      6.59675      4.40411         0.006039     -0.031809      0.007563
     -0.00210     16.26134      3.06270         0.003961      0.012376     -0.005288
      1.92664      6.59130      5.79440         0.006100     -0.026120      0.003029
      1.93018     16.26440      1.66969         0.018605      0.021849      0.002656
      0.00000     14.32804      4.41792        -0.001986     -0.050038      0.044343
      0.00000      8.52765      3.05075        -0.007391      0.083252     -0.062364
      1.93346     14.32804      5.78509        -0.002460     -0.037017     -0.056689
      1.93346      8.52765      1.68358        -0.001847      0.051641      0.052834
      0.00000     10.46111      9.88659        -0.002061     -0.013385      0.026136
      0.00000     12.39458      8.51942        -0.000712      0.011034     -0.022538
      1.93346     10.46111     11.25376        -0.000840     -0.015655     -0.026580
      1.93346     12.39458      7.15225        -0.000368      0.015998      0.033709
      0.02562     18.23123      9.87769        -0.001415      0.015441     -0.002218
      0.03167      4.61556      8.52439        -0.003925      0.010061      0.009538
      1.95912     18.23731     11.26449        -0.002651      0.006894      0.010878
      1.96381      4.60904      7.13666        -0.004346      0.030110      0.009530
     -0.00057      6.59160      9.87159        -0.000706     -0.019749      0.001064
     -0.00399     16.25905      8.52879         0.007957      0.019092      0.007932
      1.93136      6.59036     11.26537         0.006184     -0.018078      0.006395
      1.93090     16.26498      7.13869         0.005321      0.028845     -0.000484
      0.00000     14.32804      9.88659        -0.003649     -0.061670      0.049113
      0.00000      8.52765      8.51942         0.001507      0.046463     -0.048107
      1.93346     14.32804     11.25376        -0.004952     -0.039460     -0.037422
      1.93346      8.52765      7.15225        -0.004978      0.039753      0.040070
      0.00000     10.46111     15.35526        -0.000407     -0.010218      0.034064
      0.00000     12.39458     13.98809        -0.000828      0.017304     -0.030676
      1.93346     10.46111      0.31642        -0.002753     -0.004982     -0.038110
      1.93346     12.39458     12.62092        -0.001490      0.010736      0.034977
      0.02971     18.24137     15.34722        -0.005355     -0.003827     -0.019718
      0.02868      4.62163     13.99363        -0.004371     -0.011746      0.024093
      1.96438     18.24526      0.32667        -0.007443     -0.010804      0.003471
      1.96338      4.61057     12.60908         0.003319      0.004746     -0.015861
     -0.00556      6.59533     15.34683         0.008019     -0.035596     -0.013453
     -0.00658     16.26353     14.00201         0.013151      0.019987      0.002092
      1.92941      6.59252      0.32896         0.002373     -0.027401      0.006556
      1.92845     16.26139     12.61366         0.006006      0.019176     -0.023286
      0.00000     14.32804     15.35526        -0.008159     -0.051995      0.059331
      0.00000      8.52765     13.98809        -0.008160      0.056889     -0.044883
      1.93346     14.32804      0.31642        -0.003816     -0.034117     -0.063735
      1.93346      8.52765     12.62092        -0.002467      0.024146      0.055955
      3.86693     10.46111      4.41792        -0.002045     -0.003492      0.031708
      3.86693     12.39458      3.05075        -0.000129      0.012566     -0.031071
      5.80039     10.46111      5.78509        -0.000244     -0.011097     -0.035667
      5.80039     12.39458      1.68358        -0.000802      0.016026      0.033635
      3.89745     18.24164      4.40589        -0.005788      0.001056     -0.008606
      3.88997      4.60627      3.05807         0.000346      0.030713     -0.004507
      5.82963     18.24507      5.79197        -0.013026     -0.006221      0.015732
      5.82337      4.60530      1.67150        -0.007020      0.012548     -0.002063
      3.85883      6.58872      4.40093         0.004039     -0.016325      0.007284
      3.86419     16.26201      3.06095         0.002794      0.033683      0.002998
      5.79235      6.59261      5.79433        -0.002820     -0.028142      0.004162
      5.79861     16.26440      1.67018        -0.000196      0.023235      0.006613
      3.86693     14.32804      4.41792        -0.002849     -0.037442      0.043547
      3.86693      8.52765      3.05075        -0.006411      0.045314     -0.054316
      5.80039     14.32804      5.78509        -0.004594     -0.037748     -0.057844
      5.80039      8.52765      1.68358        -0.006060      0.041417      0.053800
      3.86693     10.46111      9.88659        -0.001322     -0.014026      0.029503
      3.86693     12.39458      8.51942        -0.001829      0.013498     -0.027326
      5.80039     10.46111     11.25376        -0.000753     -0.014683     -0.027036
      5.80039     12.39458      7.15225        -0.000209      0.016246      0.033966
      3.89243     18.24130      9.87488        -0.006353     -0.009488      0.002462
      3.89652      4.61408      8.52567        -0.006284     -0.000587      0.021744
      5.82462     18.24282     11.26192        -0.006677     -0.013325      0.022043
      5.82916      4.61475      7.14153         0.004308      0.004217     -0.017442
      3.86309      6.59173      9.87264         0.009411     -0.025934     -0.007591
      3.86377     16.26314      8.53042         0.005005      0.018309      0.004780
      5.79824      6.59185     11.26170         0.001388     -0.011886      0.011799
      5.79734     16.26542      7.13786         0.000564      0.020510      0.005112
      3.86693     14.32804      9.88659        -0.001888     -0.040474      0.047436
      3.86693      8.52765      8.51942        -0.003885      0.043404     -0.048641
      5.80039     14.32804     11.25376        -0.005659     -0.036660     -0.043359
      5.80039      8.52765      7.15225        -0.010573      0.044999      0.044230
      3.86693     10.46111     15.35526         0.000113     -0.012405      0.038962
      3.86693     12.39458     13.98809        -0.000463      0.016991     -0.034036
      5.80039     10.46111      0.31642        -0.001087     -0.006868     -0.041612
      5.80039     12.39458     12.62092        -0.000260      0.013013      0.038077
      3.89677     18.24415     15.34414        -0.010349     -0.014649     -0.016112
      3.89674      4.61430     13.99674        -0.012763      0.005434      0.021059
      5.82975     18.24331      0.32492        -0.007195      0.004577      0.010721
      5.82801      4.61605     12.60920         0.002301     -0.001051     -0.017776
      3.86283      6.59251     15.34463         0.006752     -0.031819     -0.005784
      3.86340     16.26356     14.00203        -0.002139      0.024026      0.004872
      5.79448      6.58820      0.33318         0.006173     -0.009370     -0.017000
      5.79427     16.26515     12.60826         0.008122      0.013684     -0.004920
      3.86693     14.32804     15.35526        -0.002465     -0.046928      0.064856
      3.86693      8.52765     13.98809        -0.002829      0.044188     -0.049009
      5.80039     14.32804      0.31642        -0.000136     -0.037616     -0.061910
      5.80039      8.52765     12.62092        -0.001105      0.025520      0.047949
      7.33144     24.93981      8.61980        -0.013763      0.015975     -0.019546
      0.10806      3.32849      4.14895        -0.018450     -0.039913     -0.023330
      2.03897      3.31081      0.59052        -0.045792     -0.013203     -0.026374
      0.10682      3.31649      9.60708        -0.040989     -0.012178      0.025951
      2.03743      3.30589      6.05988        -0.007067      0.001934     -0.012765
      0.10337      3.31853     15.07309         0.033304      0.004332     -0.036941
      2.03926      3.30692     11.53170         0.027218      0.011273      0.030274
      3.97469      3.30471      4.13676        -0.043315      0.005147      0.040122
      5.90094      3.30402      0.59157         0.008779      0.029565      0.011988
      3.97599      3.30965      9.60312         0.019188      0.014336     -0.028449
      5.89927      3.30751      6.06762         0.009171      0.036470     -0.024492
      3.97681      3.30880     15.07409         0.021110      0.023124     -0.041917
      5.90040      3.30875     11.53586         0.050002      0.024746      0.010574
      0.10791     19.53101      3.31770        -0.009078      0.023114      0.033302
      2.03983     19.55019      6.87515         0.004101     -0.008164     -0.009225
      0.10224     19.53227      8.79651        -0.002435      0.013946      0.009449
      2.03624     19.54195     12.34158         0.004980     -0.014434     -0.017924
      0.10084     19.54069     14.26365         0.009224     -0.010865      0.016064
      2.03717     19.54637      1.40627         0.021097     -0.007634     -0.024012
      3.97790     19.54539      3.32764        -0.012018     -0.020231      0.013613
      5.89413     19.55214      6.86704         0.018728     -0.032191      0.004879
      3.97650     19.54574      8.79786        -0.031083     -0.011231     -0.012486
      5.90104     19.54994     12.33658         0.025741     -0.025293     -0.023799
      3.97190     19.54526     14.26284         0.017565     -0.017078      0.026174
      5.89973     19.54959      1.39929         0.040984     -0.027444     -0.011558
      7.07512      3.24213      4.78721         0.005044      0.000214      0.025587
      1.27872      3.23661     -0.05965         0.022596     -0.002170      0.011854
      7.07787      3.24552     10.25380         0.030017     -0.016508     -0.005561
      1.27324      3.23634      5.41311         0.037044      0.001609     -0.003162
      7.07371      3.24476     15.71533        -0.018520     -0.026929      0.051286
      1.28052      3.23381     10.88256        -0.020125     -0.004228     -0.023152
      3.21506      3.23003      4.78833         0.024347     -0.011023     -0.020408
      5.14322      3.23823     -0.06194         0.002015     -0.020676     -0.005943
      3.21555      3.23193     10.24890        -0.023774     -0.008544      0.029281
      5.14513      3.24833      5.40980        -0.006250     -0.037665      0.001412
      3.21627      3.23273     15.72017        -0.028615     -0.007481      0.032144
      5.14406      3.23865     10.88369        -0.023713     -0.012454     -0.026138
      7.07492     19.61157      2.67868        -0.000050      0.006326     -0.027628
      1.27866     19.62410      7.52263         0.001283      0.002013      0.008214
      7.07189     19.60971      8.15471         0.003160      0.014175     -0.029572
      1.27524     19.61866     12.98865        -0.003012      0.000683      0.010429
      7.07261     19.60816     13.61717         0.000315      0.026376     -0.024593
      1.27360     19.61674      2.05188         0.004682      0.002797      0.024389
      3.21487     19.62170      2.68293        -0.004759      0.010544     -0.018125
      5.13551     19.60986      7.52046         0.021475      0.023650      0.006906
      3.21665     19.62605      8.14833         0.005005      0.001195      0.016863
      5.14291     19.62048     12.98750        -0.015944      0.013183      0.017914
      3.21075     19.61620     13.61574        -0.016606      0.010542     -0.026378
      5.14386     19.61359      2.05333        -0.027692      0.024000      0.024527
      6.64676     27.02778     10.38335         0.031773      0.017490      0.007749
      5.47644     26.20491     11.44162         0.023372     -0.008040     -0.032774
      7.21831     26.16886     11.83633        -0.005846     -0.018612      0.048266
      7.03692     23.50427     11.73510         0.004385      0.009996      0.058930
      5.30731     23.74936     11.36071         0.025241      0.000398     -0.032217
      6.34332     22.84538     10.23205         0.032143     -0.038551     -0.003496
      6.37721     27.15686      7.17341         0.039748      0.023256      0.006857
      6.54454     26.41039      5.56353        -0.033429     -0.019178     -0.000376
      4.95652     26.42824      6.38486         0.102635     -0.030681      0.039091
      4.79251     23.92665      6.30441         0.075426      0.015601      0.033109
      6.37217     23.79034      5.47839        -0.031242      0.022292     -0.008252
      6.10273     22.96908      7.03654         0.030003     -0.015710     -0.008459
      0.46186     26.15584      8.59126         0.042770      0.032167     -0.008859
      0.29636     23.62677      8.50348         0.039033     -0.047371     -0.014337
      6.63830     24.93079     10.20106        -0.014200     -0.040483      0.132880
      6.36718     25.05269      7.19146         0.011652     -0.031147     -0.027245
      6.49053     26.13269     11.00206        -0.054098      0.006713     -0.031336
      6.32038     23.70549     10.91526        -0.061063      0.049526     -0.045682
      6.04882     26.31307      6.55110        -0.136787      0.065436     -0.077943
      5.88882     23.88777      6.47170        -0.094124     -0.033376     -0.043983
 -----------------------------------------------------------------------------------
    total drift:                               -0.032395      0.163637      0.085232


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7135261199 eV

  energy  without entropy=     -902.8034742152  energy(sigma->0) =     -902.74350882
 
 d Force = 0.1318626E-02[ 0.829E-04, 0.255E-02]  d Energy = 0.1310539E-02 0.809E-05
 d Force =-0.1427135E+02[-0.143E+02,-0.143E+02]  d Ewald  =-0.1427136E+02 0.975E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  104(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1740817E-02  (-0.5238125E-01)
 number of electron     595.9999911 magnetization 
 augmentation part       -4.7229097 magnetization 

  free energy =  -0.902715257619E+03  energy without entropy=  -0.902804262503E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  104(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1201089E-02  (-0.1348296E-02)
 number of electron     595.9999910 magnetization 
 augmentation part       -4.7206340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9851
  0.9851

  free energy =  -0.902716458708E+03  energy without entropy=  -0.902807321933E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  104(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.2746040E-04  (-0.3746670E-04)
 number of electron     595.9999910 magnetization 
 augmentation part       -4.7216853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0357
  0.8456  1.2259

  free energy =  -0.902716431248E+03  energy without entropy=  -0.902804405532E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  104(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.3972267E-04  (-0.3106103E-04)
 number of electron     595.9999910 magnetization 
 augmentation part       -4.7192214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2273
  2.3448  0.9942  0.3430

  free energy =  -0.902716470970E+03  energy without entropy=  -0.902809284165E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  104(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.9122420E-04  (-0.2040852E-04)
 number of electron     595.9999910 magnetization 
 augmentation part       -4.7202215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1184
  2.4001  0.8626  0.8626  0.3484

  free energy =  -0.902716379746E+03  energy without entropy=  -0.902806338230E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  104(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.4626600E-05  (-0.4998481E-05)
 number of electron     595.9999910 magnetization 
 augmentation part       -4.7202215 magnetization 

  free energy =  -0.902716384373E+03  energy without entropy=  -0.902806267622E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6414       2 -87.6416       3 -87.6433       4 -87.6440       5 -88.0251
       6 -88.0255       7 -88.0291       8 -88.0256       9 -87.6250      10 -87.6280
      11 -87.6307      12 -87.6283      13 -87.6496      14 -87.6472      15 -87.6528
      16 -87.6512      17 -87.6437      18 -87.6426      19 -87.6447      20 -87.6447
      21 -88.0154      22 -88.0213      23 -88.0208      24 -88.0226      25 -87.6275
      26 -87.6241      27 -87.6279      28 -87.6300      29 -87.6500      30 -87.6510
      31 -87.6525      32 -87.6534      33 -87.6420      34 -87.6421      35 -87.6440
      36 -87.6436      37 -88.0173      38 -88.0160      39 -88.0206      40 -88.0226
      41 -87.6271      42 -87.6262      43 -87.6274      44 -87.6254      45 -87.6488
      46 -87.6504      47 -87.6517      48 -87.6547      49 -87.6442      50 -87.6437
      51 -87.6440      52 -87.6441      53 -88.0231      54 -88.0282      55 -88.0210
      56 -88.0258      57 -87.6305      58 -87.6280      59 -87.6297      60 -87.6308
      61 -87.6515      62 -87.6511      63 -87.6530      64 -87.6532      65 -87.6448
      66 -87.6449      67 -87.6440      68 -87.6451      69 -88.0253      70 -88.0222
      71 -88.0201      72 -88.0173      73 -87.6261      74 -87.6286      75 -87.6283
      76 -87.6301      77 -87.6536      78 -87.6511      79 -87.6539      80 -87.6538
      81 -87.6448      82 -87.6449      83 -87.6452      84 -87.6442      85 -88.0224
      86 -88.0264      87 -88.0169      88 -88.0163      89 -87.6295      90 -87.6253
      91 -87.6315      92 -87.6288      93 -87.6513      94 -87.6537      95 -87.6519
      96 -87.6541      97 -86.2152      98 -74.8350      99 -74.8229     100 -74.8275
     101 -74.8093     102 -74.8196     103 -74.8170     104 -74.8297     105 -74.8146
     106 -74.8272     107 -74.8131     108 -74.8342     109 -74.8169     110 -74.8301
     111 -74.8192     112 -74.8233     113 -74.8154     114 -74.8186     115 -74.8069
     116 -74.8288     117 -74.8125     118 -74.8293     119 -74.8212     120 -74.8241
     121 -74.8114     122 -38.2330     123 -38.2023     124 -38.2223     125 -38.1820
     126 -38.2256     127 -38.2119     128 -38.2068     129 -38.1921     130 -38.2327
     131 -38.2014     132 -38.2345     133 -38.2126     134 -38.2225     135 -38.2005
     136 -38.2328     137 -38.2033     138 -38.2138     139 -38.1844     140 -38.2198
     141 -38.1960     142 -38.2118     143 -38.2069     144 -38.2134     145 -38.2002
     146 -35.0101     147 -34.7461     148 -34.6893     149 -34.6889     150 -34.7458
     151 -35.0022     152 -35.0098     153 -34.6911     154 -34.7057     155 -34.7083
     156 -34.6885     157 -34.9985     158 -33.4610     159 -33.4621     160 -65.9958
     161 -66.0105     162 -52.1115     163 -52.1085     164 -52.1063     165 -52.1020
 
 
 
 E-fermi :   2.2523     XC(G=0):  -6.8081     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5069      2.00000
      2     -19.5041      2.00000
      3     -19.4790      2.00000
      4     -19.4758      2.00000
      5     -19.4745      2.00000
      6     -19.4721      2.00000
      7     -19.0308      2.00000
      8     -19.0287      2.00000
      9     -19.0275      2.00000
     10     -19.0249      2.00000
     11     -19.0229      2.00000
     12     -19.0186      2.00000
     13     -19.0130      2.00000
     14     -19.0124      2.00000
     15     -19.0116      2.00000
     16     -19.0074      2.00000
     17     -19.0069      2.00000
     18     -19.0062      2.00000
     19     -18.6116      2.00000
     20     -18.6068      2.00000
     21     -18.6062      2.00000
     22     -18.6051      2.00000
     23     -18.5681      2.00000
     24     -18.5650      2.00000
     25     -15.4295      2.00000
     26     -15.1947      2.00000
     27     -10.5390      2.00000
     28     -10.4816      2.00000
     29     -10.2435      2.00000
     30      -9.9127      2.00000
     31      -9.7740      2.00000
     32      -9.7732      2.00000
     33      -9.4634      2.00000
     34      -9.4616      2.00000
     35      -9.4427      2.00000
     36      -9.0388      2.00000
     37      -9.0365      2.00000
     38      -8.9255      2.00000
     39      -8.7555      2.00000
     40      -8.6180      2.00000
     41      -8.6159      2.00000
     42      -8.4032      2.00000
     43      -8.4025      2.00000
     44      -8.3554      2.00000
     45      -8.2886      2.00000
     46      -8.2874      2.00000
     47      -8.2680      2.00000
     48      -8.2650      2.00000
     49      -8.1301      2.00000
     50      -8.1273      2.00000
     51      -8.1244      2.00000
     52      -8.1223      2.00000
     53      -8.1136      2.00000
     54      -8.1131      2.00000
     55      -8.1032      2.00000
     56      -8.0510      2.00000
     57      -8.0421      2.00000
     58      -8.0319      2.00000
     59      -8.0268      2.00000
     60      -8.0244      2.00000
     61      -8.0232      2.00000
     62      -8.0223      2.00000
     63      -8.0182      2.00000
     64      -7.8169      2.00000
     65      -7.8136      2.00000
     66      -7.8112      2.00000
     67      -7.8091      2.00000
     68      -7.7910      2.00000
     69      -7.7811      2.00000
     70      -7.6830      2.00000
     71      -7.4396      2.00000
     72      -7.4336      2.00000
     73      -7.4044      2.00000
     74      -7.4028      2.00000
     75      -7.4017      2.00000
     76      -7.4002      2.00000
     77      -7.1965      2.00000
     78      -7.1913      2.00000
     79      -7.1858      2.00000
     80      -7.1815      2.00000
     81      -6.9989      2.00000
     82      -6.9976      2.00000
     83      -6.9750      2.00000
     84      -6.8859      2.00000
     85      -6.8836      2.00000
     86      -6.7827      2.00000
     87      -6.7819      2.00000
     88      -6.7812      2.00000
     89      -6.7807      2.00000
     90      -6.4482      2.00000
     91      -6.1889      2.00000
     92      -6.1816      2.00000
     93      -6.1612      2.00000
     94      -6.1596      2.00000
     95      -6.1326      2.00000
     96      -6.0982      2.00000
     97      -6.0966      2.00000
     98      -6.0600      2.00000
     99      -6.0511      2.00000
    100      -6.0504      2.00000
    101      -6.0469      2.00000
    102      -6.0462      2.00000
    103      -5.6943      2.00000
    104      -5.4822      2.00000
    105      -5.4719      2.00000
    106      -5.4331      2.00000
    107      -5.4261      2.00000
    108      -5.3884      2.00000
    109      -5.3875      2.00000
    110      -5.3846      2.00000
    111      -5.3840      2.00000
    112      -5.1211      2.00000
    113      -5.1209      2.00000
    114      -5.1207      2.00000
    115      -5.1206      2.00000
    116      -5.0836      2.00000
    117      -5.0154      2.00000
    118      -5.0150      2.00000
    119      -4.8670      2.00000
    120      -4.8618      2.00000
    121      -4.8610      2.00000
    122      -4.8570      2.00000
    123      -4.6937      2.00000
    124      -4.6924      2.00000
    125      -4.6859      2.00000
    126      -4.6847      2.00000
    127      -4.6648      2.00000
    128      -4.6643      2.00000
    129      -4.6614      2.00000
    130      -4.6564      2.00000
    131      -4.6561      2.00000
    132      -4.5083      2.00000
    133      -4.3923      2.00000
    134      -4.3873      2.00000
    135      -4.3483      2.00000
    136      -4.3476      2.00000
    137      -4.2860      2.00000
    138      -4.1520      2.00000
    139      -4.1512      2.00000
    140      -4.0842      2.00000
    141      -4.0832      2.00000
    142      -4.0581      2.00000
    143      -4.0048      2.00000
    144      -3.9947      2.00000
    145      -3.8683      2.00000
    146      -3.7373      2.00000
    147      -3.7365      2.00000
    148      -3.5964      2.00000
    149      -3.5955      2.00000
    150      -3.4078      2.00000
    151      -3.4067      2.00000
    152      -3.3983      2.00000
    153      -3.3970      2.00000
    154      -3.3930      2.00000
    155      -3.3900      2.00000
    156      -3.3879      2.00000
    157      -3.3623      2.00000
    158      -3.3546      2.00000
    159      -3.3497      2.00000
    160      -3.3465      2.00000
    161      -3.3444      2.00000
    162      -3.3264      2.00000
    163      -3.0880      2.00000
    164      -3.0871      2.00000
    165      -3.0436      2.00000
    166      -2.9187      2.00000
    167      -2.9174      2.00000
    168      -2.8467      2.00000
    169      -2.8419      2.00000
    170      -2.8408      2.00000
    171      -2.8366      2.00000
    172      -2.6838      2.00000
    173      -2.6820      2.00000
    174      -2.6774      2.00000
    175      -2.6743      2.00000
    176      -2.6526      2.00000
    177      -2.5784      2.00000
    178      -2.5219      2.00000
    179      -2.5054      2.00000
    180      -2.5044      2.00000
    181      -2.4505      2.00000
    182      -2.4419      2.00000
    183      -2.4414      2.00000
    184      -2.4391      2.00000
    185      -2.4338      2.00000
    186      -2.4315      2.00000
    187      -2.4308      2.00000
    188      -2.4293      2.00000
    189      -2.4265      2.00000
    190      -2.4255      2.00000
    191      -2.3999      2.00000
    192      -2.3318      2.00000
    193      -2.3301      2.00000
    194      -2.3261      2.00000
    195      -2.3252      2.00000
    196      -2.3110      2.00000
    197      -2.1111      2.00000
    198      -2.1103      2.00000
    199      -2.0921      2.00000
    200      -2.0917      2.00000
    201      -2.0650      2.00000
    202      -2.0497      2.00000
    203      -1.9758      2.00000
    204      -1.9749      2.00000
    205      -1.9736      2.00000
    206      -1.9728      2.00000
    207      -1.9205      2.00000
    208      -1.8648      2.00000
    209      -1.8645      2.00000
    210      -1.8635      2.00000
    211      -1.8629      2.00000
    212      -1.7827      2.00000
    213      -1.7811      2.00000
    214      -1.6726      2.00000
    215      -1.6718      2.00000
    216      -1.6405      2.00000
    217      -1.6026      2.00000
    218      -1.4604      2.00000
    219      -1.4588      2.00000
    220      -1.4547      2.00000
    221      -1.3870      2.00000
    222      -1.2940      2.00000
    223      -1.2921      2.00000
    224      -1.2911      2.00000
    225      -1.2611      2.00000
    226      -1.2606      2.00000
    227      -1.2237      2.00000
    228      -1.1072      2.00000
    229      -1.1056      2.00000
    230      -1.1039      2.00000
    231      -1.1027      2.00000
    232      -1.0737      2.00000
    233      -1.0728      2.00000
    234      -1.0540      2.00000
    235      -1.0534      2.00000
    236      -1.0527      2.00000
    237      -1.0516      2.00000
    238      -0.9227      2.00000
    239      -0.9205      2.00000
    240      -0.9045      2.00000
    241      -0.8934      2.00000
    242      -0.8924      2.00000
    243      -0.8843      2.00000
    244      -0.8057      2.00000
    245      -0.8051      2.00000
    246      -0.6106      2.00000
    247      -0.6005      2.00000
    248      -0.5144      2.00000
    249      -0.5138      2.00000
    250      -0.4680      2.00000
    251      -0.4671      2.00000
    252      -0.4528      2.00000
    253      -0.4512      2.00000
    254      -0.4504      2.00000
    255      -0.4497      2.00000
    256      -0.4397      2.00000
    257      -0.3544      2.00000
    258      -0.3515      2.00000
    259      -0.3002      2.00000
    260      -0.2999      2.00000
    261      -0.2431      2.00000
    262      -0.2429      2.00000
    263      -0.2406      2.00000
    264      -0.2399      2.00000
    265      -0.1113      2.00000
    266      -0.1105      2.00000
    267      -0.0247      2.00000
    268       0.0137      2.00000
    269       0.0171      2.00000
    270       0.0767      2.00000
    271       0.1108      2.00000
    272       0.1117      2.00000
    273       0.1148      2.00000
    274       0.1153      2.00000
    275       0.1555      2.00000
    276       0.1560      2.00000
    277       0.2612      2.00000
    278       0.2619      2.00000
    279       0.3494      2.00000
    280       0.3494      2.00000
    281       0.4226      2.00000
    282       0.4232      2.00000
    283       0.4948      2.00000
    284       0.4956      2.00000
    285       0.5039      2.00000
    286       0.5043      2.00000
    287       0.5705      2.00000
    288       0.6867      2.00000
    289       0.7751      2.00000
    290       0.7761      2.00000
    291       0.7856      2.00000
    292       0.7869      2.00000
    293       0.8931      2.00000
    294       1.0080      2.00000
    295       1.3004      2.00000
    296       1.4296      2.00000
    297       1.7064      2.00078
    298       2.0843      1.99920
    299       2.3092      0.53905
    300       2.4456     -0.04265
    301       2.4464     -0.04356
    302       2.5286     -0.06484
    303       2.5299     -0.06440
    304       2.5302     -0.06431
    305       2.5306     -0.06414
    306       2.5870     -0.03941
    307       2.8104     -0.00057
    308       2.8900     -0.00006
    309       2.8902     -0.00006
    310       2.9990     -0.00000
    311       3.0968     -0.00000
    312       3.0973     -0.00000
    313       3.1929     -0.00000
    314       3.1955     -0.00000
    315       3.2033     -0.00000
    316       3.2038     -0.00000
    317       3.2813     -0.00000
    318       3.2815     -0.00000
    319       3.2834     -0.00000
    320       3.2845     -0.00000
    321       3.2865     -0.00000
    322       3.3474     -0.00000
    323       3.3506     -0.00000
    324       3.3731     -0.00000
    325       3.3732     -0.00000
    326       3.4081     -0.00000
    327       3.4090     -0.00000
    328       3.4791     -0.00000
    329       3.4829     -0.00000
    330       3.4863     -0.00000
    331       3.4866     -0.00000
    332       3.4880     -0.00000
    333       3.4903     -0.00000
    334       3.5573     -0.00000
    335       3.5584     -0.00000
    336       3.5597     -0.00000
    337       3.5601     -0.00000
    338       3.6332     -0.00000
    339       3.6347     -0.00000
    340       3.6378     -0.00000
    341       3.6392     -0.00000
    342       3.8893     -0.00000
    343       3.8901     -0.00000
    344       4.0086     -0.00000
    345       4.0373     -0.00000
    346       4.0390     -0.00000
    347       4.0399     -0.00000
    348       4.0417     -0.00000
    349       4.1301     -0.00000
    350       4.1328     -0.00000
    351       4.1344     -0.00000
    352       4.1378     -0.00000
    353       4.1395     -0.00000
    354       4.1664     -0.00000
    355       4.3631     -0.00000
    356       4.3634     -0.00000
    357       4.3642     -0.00000
    358       4.3649     -0.00000
    359       4.3707     -0.00000
    360       4.3900     -0.00000
    361       4.4282     -0.00000
    362       4.4288     -0.00000
    363       4.4650     -0.00000
    364       4.4678     -0.00000
    365       4.5292     -0.00000
    366       4.5966     -0.00000
    367       4.7308     -0.00000
    368       4.7316     -0.00000
    369       4.7554     -0.00000
    370       4.7629     -0.00000
    371       4.8097     -0.00000
    372       4.8345     -0.00000
    373       4.8347     -0.00000
    374       4.9132     -0.00000
    375       4.9479     -0.00000
    376       4.9489     -0.00000
    377       4.9513     -0.00000
    378       4.9529     -0.00000
    379       4.9815     -0.00000
    380       4.9825     -0.00000
    381       5.0527     -0.00000
    382       5.0533     -0.00000
    383       5.0787     -0.00000
    384       5.0804     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3642      2.00000
      2     -19.3620      2.00000
      3     -19.3620      2.00000
      4     -19.3578      2.00000
      5     -19.3425      2.00000
      6     -19.3408      2.00000
      7     -19.3397      2.00000
      8     -19.3387      2.00000
      9     -19.3374      2.00000
     10     -19.3356      2.00000
     11     -19.3350      2.00000
     12     -19.3307      2.00000
     13     -18.7251      2.00000
     14     -18.7234      2.00000
     15     -18.7211      2.00000
     16     -18.7202      2.00000
     17     -18.7200      2.00000
     18     -18.7191      2.00000
     19     -18.7165      2.00000
     20     -18.7162      2.00000
     21     -18.6950      2.00000
     22     -18.6942      2.00000
     23     -18.6925      2.00000
     24     -18.6908      2.00000
     25     -15.4295      2.00000
     26     -15.1946      2.00000
     27     -10.5389      2.00000
     28     -10.4816      2.00000
     29      -9.7161      2.00000
     30      -9.7155      2.00000
     31      -9.3972      2.00000
     32      -9.3952      2.00000
     33      -9.2759      2.00000
     34      -9.2753      2.00000
     35      -9.2748      2.00000
     36      -9.2743      2.00000
     37      -8.9936      2.00000
     38      -8.9911      2.00000
     39      -8.9901      2.00000
     40      -8.9890      2.00000
     41      -8.9544      2.00000
     42      -8.9529      2.00000
     43      -8.7557      2.00000
     44      -8.6336      2.00000
     45      -8.6320      2.00000
     46      -8.6305      2.00000
     47      -8.6284      2.00000
     48      -8.4770      2.00000
     49      -8.4745      2.00000
     50      -8.2817      2.00000
     51      -8.2813      2.00000
     52      -8.2804      2.00000
     53      -8.2784      2.00000
     54      -8.1032      2.00000
     55      -8.0197      2.00000
     56      -8.0189      2.00000
     57      -8.0185      2.00000
     58      -8.0182      2.00000
     59      -7.9639      2.00000
     60      -7.9611      2.00000
     61      -7.9602      2.00000
     62      -7.9595      2.00000
     63      -7.9312      2.00000
     64      -7.9279      2.00000
     65      -7.6942      2.00000
     66      -7.6936      2.00000
     67      -7.6932      2.00000
     68      -7.6928      2.00000
     69      -7.6512      2.00000
     70      -7.6492      2.00000
     71      -7.6482      2.00000
     72      -7.6468      2.00000
     73      -7.2775      2.00000
     74      -7.2762      2.00000
     75      -7.2741      2.00000
     76      -7.2727      2.00000
     77      -7.2572      2.00000
     78      -7.2529      2.00000
     79      -7.2270      2.00000
     80      -7.2259      2.00000
     81      -7.2248      2.00000
     82      -7.2234      2.00000
     83      -7.2195      2.00000
     84      -7.2160      2.00000
     85      -7.2145      2.00000
     86      -7.2118      2.00000
     87      -6.5418      2.00000
     88      -6.5417      2.00000
     89      -6.5234      2.00000
     90      -6.5193      2.00000
     91      -6.1020      2.00000
     92      -6.1011      2.00000
     93      -6.0974      2.00000
     94      -6.0966      2.00000
     95      -6.0943      2.00000
     96      -6.0927      2.00000
     97      -6.0593      2.00000
     98      -6.0046      2.00000
     99      -6.0035      2.00000
    100      -6.0009      2.00000
    101      -5.9988      2.00000
    102      -5.9211      2.00000
    103      -5.9190      2.00000
    104      -5.4815      2.00000
    105      -5.4796      2.00000
    106      -5.3291      2.00000
    107      -5.3254      2.00000
    108      -5.3196      2.00000
    109      -5.3156      2.00000
    110      -4.9932      2.00000
    111      -4.9929      2.00000
    112      -4.9913      2.00000
    113      -4.9905      2.00000
    114      -4.8476      2.00000
    115      -4.8408      2.00000
    116      -4.8074      2.00000
    117      -4.8071      2.00000
    118      -4.8056      2.00000
    119      -4.8052      2.00000
    120      -4.6620      2.00000
    121      -4.5499      2.00000
    122      -4.5492      2.00000
    123      -4.5484      2.00000
    124      -4.5475      2.00000
    125      -4.3322      2.00000
    126      -4.3312      2.00000
    127      -4.3301      2.00000
    128      -4.3294      2.00000
    129      -4.2866      2.00000
    130      -4.2860      2.00000
    131      -4.2778      2.00000
    132      -4.2430      2.00000
    133      -4.2411      2.00000
    134      -4.2387      2.00000
    135      -4.2368      2.00000
    136      -4.0612      2.00000
    137      -3.9947      2.00000
    138      -3.9305      2.00000
    139      -3.9279      2.00000
    140      -3.9271      2.00000
    141      -3.9260      2.00000
    142      -3.8691      2.00000
    143      -3.6389      2.00000
    144      -3.6344      2.00000
    145      -3.5576      2.00000
    146      -3.5572      2.00000
    147      -3.5527      2.00000
    148      -3.5512      2.00000
    149      -3.2910      2.00000
    150      -3.2896      2.00000
    151      -3.2884      2.00000
    152      -3.2876      2.00000
    153      -3.2075      2.00000
    154      -3.2017      2.00000
    155      -3.1867      2.00000
    156      -3.1805      2.00000
    157      -3.0926      2.00000
    158      -3.0914      2.00000
    159      -3.0866      2.00000
    160      -3.0862      2.00000
    161      -3.0384      2.00000
    162      -2.9972      2.00000
    163      -2.9965      2.00000
    164      -2.9940      2.00000
    165      -2.9936      2.00000
    166      -2.9563      2.00000
    167      -2.9532      2.00000
    168      -2.9500      2.00000
    169      -2.9488      2.00000
    170      -2.8975      2.00000
    171      -2.8964      2.00000
    172      -2.8961      2.00000
    173      -2.8948      2.00000
    174      -2.8694      2.00000
    175      -2.8661      2.00000
    176      -2.7719      2.00000
    177      -2.7663      2.00000
    178      -2.7410      2.00000
    179      -2.7360      2.00000
    180      -2.6140      2.00000
    181      -2.6136      2.00000
    182      -2.4569      2.00000
    183      -2.4530      2.00000
    184      -2.4334      2.00000
    185      -2.4007      2.00000
    186      -2.3477      2.00000
    187      -2.3465      2.00000
    188      -2.3431      2.00000
    189      -2.3410      2.00000
    190      -2.3223      2.00000
    191      -2.3208      2.00000
    192      -2.3186      2.00000
    193      -2.3179      2.00000
    194      -2.1776      2.00000
    195      -2.1767      2.00000
    196      -2.1730      2.00000
    197      -2.1715      2.00000
    198      -2.1522      2.00000
    199      -2.1510      2.00000
    200      -2.1491      2.00000
    201      -2.1462      2.00000
    202      -2.1429      2.00000
    203      -2.1409      2.00000
    204      -2.1384      2.00000
    205      -2.1369      2.00000
    206      -2.0682      2.00000
    207      -2.0427      2.00000
    208      -2.0398      2.00000
    209      -1.9287      2.00000
    210      -1.9275      2.00000
    211      -1.9214      2.00000
    212      -1.8870      2.00000
    213      -1.8859      2.00000
    214      -1.8845      2.00000
    215      -1.8839      2.00000
    216      -1.7297      2.00000
    217      -1.7264      2.00000
    218      -1.7248      2.00000
    219      -1.7236      2.00000
    220      -1.6643      2.00000
    221      -1.6634      2.00000
    222      -1.6322      2.00000
    223      -1.6318      2.00000
    224      -1.6308      2.00000
    225      -1.6303      2.00000
    226      -1.6172      2.00000
    227      -1.6129      2.00000
    228      -1.5203      2.00000
    229      -1.5183      2.00000
    230      -1.5178      2.00000
    231      -1.5165      2.00000
    232      -1.4531      2.00000
    233      -1.3891      2.00000
    234      -1.3107      2.00000
    235      -1.3089      2.00000
    236      -1.2055      2.00000
    237      -1.2049      2.00000
    238      -1.2040      2.00000
    239      -1.2025      2.00000
    240      -1.1328      2.00000
    241      -1.1321      2.00000
    242      -1.0297      2.00000
    243      -1.0242      2.00000
    244      -1.0207      2.00000
    245      -1.0164      2.00000
    246      -0.9888      2.00000
    247      -0.9858      2.00000
    248      -0.9725      2.00000
    249      -0.9715      2.00000
    250      -0.9674      2.00000
    251      -0.9671      2.00000
    252      -0.8826      2.00000
    253      -0.6371      2.00000
    254      -0.6355      2.00000
    255      -0.5792      2.00000
    256      -0.5790      2.00000
    257      -0.5787      2.00000
    258      -0.5785      2.00000
    259      -0.5254      2.00000
    260      -0.5246      2.00000
    261      -0.5219      2.00000
    262      -0.5213      2.00000
    263      -0.5109      2.00000
    264      -0.5101      2.00000
    265      -0.5093      2.00000
    266      -0.5089      2.00000
    267      -0.3837      2.00000
    268      -0.3812      2.00000
    269      -0.2613      2.00000
    270      -0.2606      2.00000
    271      -0.2587      2.00000
    272      -0.2575      2.00000
    273      -0.1646      2.00000
    274      -0.1608      2.00000
    275      -0.0976      2.00000
    276      -0.0954      2.00000
    277      -0.0696      2.00000
    278      -0.0675      2.00000
    279       0.0218      2.00000
    280       0.0242      2.00000
    281       0.0253      2.00000
    282       0.0265      2.00000
    283       0.1009      2.00000
    284       0.1018      2.00000
    285       0.1038      2.00000
    286       0.1041      2.00000
    287       0.4273      2.00000
    288       0.4284      2.00000
    289       0.4292      2.00000
    290       0.4299      2.00000
    291       0.5994      2.00000
    292       0.5998      2.00000
    293       0.6004      2.00000
    294       0.6014      2.00000
    295       0.6479      2.00000
    296       0.6514      2.00000
    297       1.7017      2.00069
    298       2.0883      1.98987
    299       2.4963     -0.07091
    300       2.4979     -0.07091
    301       2.7603     -0.00193
    302       2.7624     -0.00184
    303       3.0163     -0.00000
    304       3.0182     -0.00000
    305       3.3143     -0.00000
    306       3.3180     -0.00000
    307       3.3181     -0.00000
    308       3.3188     -0.00000
    309       3.3199     -0.00000
    310       3.3204     -0.00000
    311       3.4195     -0.00000
    312       3.4199     -0.00000
    313       3.4208     -0.00000
    314       3.4212     -0.00000
    315       3.6477     -0.00000
    316       3.6508     -0.00000
    317       3.6643     -0.00000
    318       3.6670     -0.00000
    319       3.6690     -0.00000
    320       3.6694     -0.00000
    321       3.6993     -0.00000
    322       3.6997     -0.00000
    323       3.7060     -0.00000
    324       3.7089     -0.00000
    325       3.7803     -0.00000
    326       3.7810     -0.00000
    327       3.7815     -0.00000
    328       3.7826     -0.00000
    329       4.0654     -0.00000
    330       4.0668     -0.00000
    331       4.0674     -0.00000
    332       4.0679     -0.00000
    333       4.1142     -0.00000
    334       4.1149     -0.00000
    335       4.2072     -0.00000
    336       4.2083     -0.00000
    337       4.2197     -0.00000
    338       4.2210     -0.00000
    339       4.3992     -0.00000
    340       4.4009     -0.00000
    341       4.4021     -0.00000
    342       4.4038     -0.00000
    343       4.4964     -0.00000
    344       4.4975     -0.00000
    345       4.4979     -0.00000
    346       4.4989     -0.00000
    347       4.5002     -0.00000
    348       4.5011     -0.00000
    349       4.5494     -0.00000
    350       4.5501     -0.00000
    351       4.5502     -0.00000
    352       4.5512     -0.00000
    353       4.5920     -0.00000
    354       4.6005     -0.00000
    355       4.8265     -0.00000
    356       4.8278     -0.00000
    357       4.8303     -0.00000
    358       4.8309     -0.00000
    359       4.9542     -0.00000
    360       4.9572     -0.00000
    361       4.9982     -0.00000
    362       4.9988     -0.00000
    363       4.9990     -0.00000
    364       4.9995     -0.00000
    365       5.0047     -0.00000
    366       5.0076     -0.00000
    367       5.1302     -0.00000
    368       5.1324     -0.00000
    369       5.1368     -0.00000
    370       5.1380     -0.00000
    371       5.1529     -0.00000
    372       5.1589     -0.00000
    373       5.3181     -0.00000
    374       5.3257     -0.00000
    375       5.3569     -0.00000
    376       5.3588     -0.00000
    377       5.3607     -0.00000
    378       5.3618     -0.00000
    379       5.4174     -0.00000
    380       5.4176     -0.00000
    381       5.4187     -0.00000
    382       5.4204     -0.00000
    383       5.6489     -0.00000
    384       5.6502     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.862  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001  -0.002  -0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003   0.000   0.000   0.000  -0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.002   2.893   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23674.84553-33763.64455 24112.54131    54.71549   -58.71757   102.01552
  Hartree 30543.35850-24598.56493 29869.05090    36.09091   -50.77286    71.98551
  E(xc)   -2174.05302 -2177.38266 -2171.07506     0.06541    -0.03729     0.08215
  Local  -61641.26496 50854.91692-61321.23421   -88.55941   108.23482  -171.57862
  n-local  2964.56465  2972.17961  2982.98729     0.65554     0.35006     0.78984
  augment  -398.29643  -385.44849  -397.54799    -0.08182     0.05745    -0.09735
  Kinetic  6762.88570  6816.15892  6613.50364    -2.78515     0.69483    -3.14344
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.6090258    -19.4341731    -49.4231066      0.1009765     -0.1905563      0.0536162
  in kB       -2.4879752     -8.6203458    -21.9224283      0.0447898     -0.0845244      0.0237823
  external PRESSURE =     -11.0102498 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.102E-01 0.273E+02 0.166E+01   0.122E-01 -.272E+02 -.171E+01   -.274E-02 -.396E-01 0.736E-01   -.494E-04 -.325E-04 -.182E-04
   -.958E-02 -.163E+02 0.171E+01   0.996E-02 0.162E+02 -.166E+01   -.100E-02 0.560E-01 -.741E-01   -.225E-04 -.248E-03 0.891E-04
   -.295E-01 0.272E+02 0.154E+01   0.299E-01 -.272E+02 -.151E+01   -.147E-02 -.501E-01 -.725E-01   -.686E-04 0.114E-03 0.179E-04
   -.125E-01 -.166E+02 0.842E+00   0.121E-01 0.166E+02 -.878E+00   -.927E-03 0.608E-01 0.673E-01   -.745E-05 -.218E-03 0.935E-05
   0.107E+01 -.149E+03 -.376E+02   -.107E+01 0.148E+03 0.389E+02   0.320E-02 0.141E+01 -.125E+01   -.782E-03 -.194E-02 -.556E-03
   0.248E+01 0.164E+03 0.603E+02   -.248E+01 -.163E+03 -.616E+02   0.633E-02 -.141E+01 0.125E+01   -.707E-03 0.207E-02 0.571E-03
   0.197E+01 -.144E+03 0.650E+02   -.197E+01 0.142E+03 -.663E+02   0.567E-02 0.137E+01 0.130E+01   0.925E-05 -.657E-03 -.416E-03
   0.274E+01 0.168E+03 -.478E+02   -.270E+01 -.167E+03 0.491E+02   -.266E-01 -.138E+01 -.128E+01   -.725E-03 0.191E-02 0.896E-03
   0.234E+00 0.109E+03 0.615E+01   -.214E+00 -.109E+03 -.674E+01   -.135E-01 0.255E+00 0.606E+00   -.316E-03 -.201E-03 -.117E-03
   0.176E+00 -.101E+03 0.387E+01   -.141E+00 0.101E+03 -.329E+01   -.299E-01 -.302E+00 -.596E+00   -.232E-03 0.109E-02 0.402E-03
   0.168E+00 0.107E+03 0.175E+01   -.120E+00 -.107E+03 -.122E+01   -.363E-01 0.288E+00 -.535E+00   -.703E-03 0.477E-03 0.589E-04
   0.210E+00 -.103E+03 0.490E+01   -.165E+00 0.104E+03 -.545E+01   -.250E-01 -.267E+00 0.557E+00   -.627E-05 0.620E-03 0.116E-03
   -.777E-01 -.589E+02 0.321E+01   0.700E-01 0.588E+02 -.321E+01   0.561E-02 0.161E-01 0.448E-01   -.155E-03 0.589E-04 0.168E-03
   -.899E-01 0.710E+02 0.241E+01   0.704E-01 -.710E+02 -.239E+01   0.117E-01 0.484E-01 -.814E-01   -.375E-04 0.939E-04 0.147E-03
   -.767E-01 -.575E+02 0.341E+01   0.677E-01 0.574E+02 -.344E+01   0.683E-02 0.344E-01 -.325E-01   -.888E-04 -.376E-03 -.193E-03
   -.697E-01 0.718E+02 0.847E+00   0.698E-01 -.718E+02 -.832E+00   -.190E-02 -.101E-01 0.393E-01   -.140E-03 0.336E-03 -.343E-04
   -.134E-01 0.272E+02 -.811E+00   0.123E-01 -.272E+02 0.767E+00   -.102E-02 -.604E-01 0.709E-01   -.928E-04 -.682E-04 -.389E-04
   -.194E-01 -.144E+02 0.209E+00   0.205E-01 0.144E+02 -.160E+00   -.176E-02 0.491E-01 -.706E-01   -.548E-04 -.322E-04 0.719E-04
   -.567E-02 0.273E+02 -.140E+01   0.778E-02 -.273E+02 0.144E+01   -.303E-02 -.656E-01 -.664E-01   -.521E-04 0.105E-04 -.280E-05
   -.225E-01 -.147E+02 0.114E+01   0.232E-01 0.147E+02 -.118E+01   -.124E-02 0.645E-01 0.710E-01   -.907E-04 -.198E-03 0.372E-05
   0.928E-01 -.132E+03 -.578E+02   -.103E+00 0.131E+03 0.591E+02   0.689E-02 0.140E+01 -.126E+01   -.321E-03 -.194E-02 0.813E-03
   0.156E+01 0.150E+03 0.520E+02   -.154E+01 -.149E+03 -.533E+02   -.237E-01 -.137E+01 0.130E+01   -.300E-03 0.127E-02 0.248E-03
   0.133E+01 -.141E+03 0.396E+02   -.135E+01 0.139E+03 -.408E+02   0.246E-01 0.139E+01 0.127E+01   -.232E-03 -.397E-03 0.555E-03
   0.175E+01 0.153E+03 -.468E+02   -.177E+01 -.151E+03 0.481E+02   0.139E-01 -.134E+01 -.129E+01   0.142E-03 -.103E-03 -.718E-03
   0.152E+00 0.105E+03 -.214E+00   -.121E+00 -.105E+03 -.363E+00   -.304E-01 0.271E+00 0.586E+00   -.401E-03 0.531E-03 -.119E-03
   -.165E+00 -.896E+02 -.896E+00   0.185E+00 0.899E+02 0.149E+01   -.907E-02 -.297E+00 -.595E+00   -.317E-03 -.133E-03 0.511E-03
   0.254E+00 0.107E+03 -.578E+01   -.213E+00 -.107E+03 0.633E+01   -.332E-01 0.302E+00 -.542E+00   -.401E-04 0.292E-03 0.247E-03
   0.149E+00 -.920E+02 0.627E+01   -.110E+00 0.923E+02 -.681E+01   -.336E-01 -.250E+00 0.542E+00   -.476E-03 -.232E-03 0.394E-04
   -.117E+00 -.556E+02 -.184E+01   0.107E+00 0.556E+02 0.183E+01   0.577E-02 -.359E-02 0.637E-01   -.100E-03 0.190E-03 -.924E-04
   -.310E-01 0.686E+02 0.368E+00   0.357E-01 -.686E+02 -.370E+00   -.289E-02 -.369E-02 -.469E-01   -.234E-03 -.158E-04 0.646E-04
   -.980E-01 -.569E+02 -.262E+01   0.865E-01 0.568E+02 0.262E+01   0.689E-02 0.346E-01 -.367E-01   -.147E-03 -.121E-04 -.744E-05
   -.122E+00 0.691E+02 0.110E+01   0.105E+00 -.690E+02 -.107E+01   0.117E-01 -.553E-01 0.919E-02   -.194E-03 0.333E-03 0.237E-03
   0.715E-02 0.276E+02 -.969E+00   -.457E-02 -.275E+02 0.921E+00   -.318E-02 -.485E-01 0.827E-01   0.132E-04 -.103E-03 -.176E-03
   -.299E-02 -.160E+02 -.180E+01   0.380E-02 0.160E+02 0.184E+01   -.177E-02 0.612E-01 -.788E-01   -.771E-05 -.108E-03 0.302E-04
   -.171E-01 0.276E+02 -.669E-01   0.143E-01 -.275E+02 0.107E+00   -.143E-03 -.467E-01 -.772E-01   -.977E-04 -.326E-04 0.708E-06
   -.127E-01 -.154E+02 -.205E+01   0.108E-01 0.154E+02 0.201E+01   0.251E-03 0.517E-01 0.778E-01   -.772E-04 -.889E-04 -.180E-04
   0.139E+01 -.160E+03 -.603E+02   -.141E+01 0.158E+03 0.616E+02   0.159E-01 0.135E+01 -.129E+01   -.323E-03 0.663E-03 -.954E-04
   0.180E+01 0.163E+03 0.436E+02   -.180E+01 -.161E+03 -.449E+02   -.313E-02 -.133E+01 0.128E+01   -.433E-03 0.112E-02 -.341E-03
   0.192E+01 -.163E+03 0.508E+02   -.193E+01 0.161E+03 -.520E+02   -.238E-02 0.132E+01 0.126E+01   0.221E-03 0.107E-02 0.852E-03
   0.206E+01 0.160E+03 -.604E+02   -.207E+01 -.158E+03 0.617E+02   0.163E-01 -.139E+01 -.129E+01   0.115E-03 0.792E-04 -.382E-03
   0.374E+00 0.112E+03 -.604E+00   -.325E+00 -.112E+03 0.254E-01   -.416E-01 0.261E+00 0.577E+00   -.204E-03 0.499E-03 -.912E-03
   0.273E+00 -.998E+02 -.833E+01   -.222E+00 0.100E+03 0.890E+01   -.381E-01 -.273E+00 -.579E+00   -.433E-04 0.120E-03 0.706E-04
   0.210E+00 0.113E+03 -.215E+01   -.185E+00 -.113E+03 0.270E+01   -.193E-01 0.258E+00 -.548E+00   -.408E-03 0.112E-02 -.499E-04
   0.154E+00 -.965E+02 -.512E+01   -.121E+00 0.968E+02 0.456E+01   -.251E-01 -.288E+00 0.540E+00   -.222E-03 -.198E-04 -.119E-03
   -.804E-01 -.610E+02 -.229E+01   0.632E-01 0.610E+02 0.230E+01   0.898E-02 0.836E-02 0.520E-01   -.141E-05 -.466E-04 -.179E-03
   -.543E-01 0.711E+02 -.176E+01   0.383E-01 -.711E+02 0.177E+01   0.768E-02 -.531E-02 -.549E-01   -.118E-03 -.171E-03 -.802E-06
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   -.348E+02 -.104E+02 0.527E+01   0.363E+02 0.769E+01 -.552E+01   -.146E+01 0.266E+01 0.237E+00   0.117E-03 -.243E-03 -.391E-04
   -.154E+02 -.977E+02 -.243E+02   0.169E+02 0.979E+02 0.153E+02   -.156E+01 -.196E+00 0.903E+01   0.437E-02 -.376E-02 0.758E-02
   -.228E+02 -.852E+02 0.305E+02   0.273E+02 0.846E+02 -.228E+02   -.450E+01 0.545E+00 -.780E+01   0.152E-02 -.254E-02 -.596E-02
   0.128E+02 -.109E+03 -.131E+03   -.132E+02 0.112E+03 0.134E+03   0.416E+00 -.271E+01 -.222E+01   -.144E-03 -.213E-02 0.155E-02
   0.311E+02 -.464E+02 -.119E+03   -.319E+02 0.437E+02 0.121E+03   0.795E+00 0.280E+01 -.202E+01   0.553E-03 0.169E-02 0.545E-03
   0.321E+02 -.101E+03 0.113E+03   -.331E+02 0.104E+03 -.115E+03   0.893E+00 -.289E+01 0.181E+01   -.191E-02 -.449E-03 -.304E-02
   0.493E+02 -.391E+02 0.125E+03   -.507E+02 0.365E+02 -.127E+03   0.127E+01 0.262E+01 0.200E+01   -.579E-03 0.608E-03 -.235E-02
 -----------------------------------------------------------------------------------------------
   0.456E+03 0.544E-01 -.734E+00   -.270E-12 0.789E-12 -.142E-12   -.457E+03 0.108E+00 0.822E+00   0.666E-01 0.411E-02 -.367E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.000600      0.001235      0.024068
      0.00000     12.39458      3.05075        -0.000426      0.012329     -0.025962
      1.93346     10.46111      5.78509        -0.000963     -0.012376     -0.036480
      1.93346     12.39458      1.68358        -0.001186      0.015845      0.031354
      0.03190     18.23654      4.40693         0.000814      0.011770      0.010398
      0.02321      4.62196      3.05952         0.005646     -0.018198     -0.012595
      1.96456     18.24816      5.79652         0.001631     -0.028102     -0.005225
      1.95674      4.61131      1.67030         0.006419      0.012285      0.009646
     -0.00864      6.59678      4.40424         0.006748     -0.022515      0.012261
     -0.00216     16.26197      3.06302         0.005431     -0.000842     -0.013418
      1.92653      6.59122      5.79448         0.010551     -0.024731     -0.001353
      1.93021     16.26462      1.66959         0.019487      0.018020      0.008010
      0.00000     14.32804      4.41792        -0.002091     -0.048088      0.043156
      0.00000      8.52765      3.05075        -0.007564      0.083665     -0.061499
      1.93346     14.32804      5.78509        -0.002114     -0.035824     -0.055832
      1.93346      8.52765      1.68358        -0.001733      0.053678      0.054255
      0.00000     10.46111      9.88659        -0.002020     -0.013442      0.026145
      0.00000     12.39458      8.51942        -0.000545      0.010838     -0.022369
      1.93346     10.46111     11.25376        -0.000757     -0.015787     -0.026783
      1.93346     12.39458      7.15225        -0.000377      0.016064      0.033793
      0.02625     18.23025      9.87784        -0.003724      0.018281      0.007047
      0.03214      4.61627      8.52448        -0.004205      0.006061      0.004459
      1.95976     18.23728     11.26517         0.001272     -0.003926     -0.006423
      1.96450      4.60915      7.13669        -0.005240      0.022648      0.006554
     -0.00056      6.59181      9.87125         0.000060     -0.018337      0.008423
     -0.00416     16.25884      8.52904         0.010472      0.017478      0.001009
      1.93129      6.59016     11.26571         0.008537     -0.014506     -0.000912
      1.93107     16.26517      7.13875         0.005878      0.025235      0.004436
      0.00000     14.32804      9.88659        -0.003978     -0.064035      0.049610
      0.00000      8.52765      8.51942         0.001862      0.049149     -0.049367
      1.93346     14.32804     11.25376        -0.004588     -0.040926     -0.038432
      1.93346      8.52765      7.15225        -0.005089      0.039653      0.039901
      0.00000     10.46111     15.35526        -0.000374     -0.010271      0.033835
      0.00000     12.39458     13.98809        -0.000746      0.017495     -0.030569
      1.93346     10.46111      0.31642        -0.002815     -0.004894     -0.038083
      1.93346     12.39458     12.62092        -0.001521      0.010573      0.035019
      0.03050     18.24123     15.34731        -0.007217     -0.015352     -0.004008
      0.02889      4.62216     13.99358        -0.005452     -0.001491      0.005094
      1.96540     18.24531      0.32734        -0.007441     -0.018028     -0.014776
      1.96399      4.61048     12.60868         0.000751      0.011389      0.000735
     -0.00556      6.59558     15.34619         0.007553     -0.036700     -0.002631
     -0.00641     16.26362     14.00234         0.012850      0.017446     -0.003386
      1.92943      6.59286      0.32917         0.005309     -0.030004     -0.000795
      1.92863     16.26114     12.61352         0.007350      0.020313     -0.017685
      0.00000     14.32804     15.35526        -0.008075     -0.052905      0.059325
      0.00000      8.52765     13.98809        -0.008272      0.060694     -0.046585
      1.93346     14.32804      0.31642        -0.004322     -0.033293     -0.063352
      1.93346      8.52765     12.62092        -0.002775      0.024011      0.056259
      3.86693     10.46111      4.41792        -0.002068     -0.003560      0.031864
      3.86693     12.39458      3.05075        -0.000089      0.012596     -0.031100
      5.80039     10.46111      5.78509        -0.000177     -0.011137     -0.035788
      5.80039     12.39458      1.68358        -0.000740      0.016276      0.033945
      3.89829     18.24183      4.40550        -0.009643     -0.010178      0.002531
      3.89072      4.60586      3.05810        -0.001921      0.028936     -0.001205
      5.83053     18.24503      5.79216        -0.019109     -0.014250      0.001892
      5.82424      4.60503      1.67112        -0.009557      0.019679      0.014470
      3.85900      6.58909      4.40041         0.004039     -0.023838      0.016503
      3.86424     16.26183      3.06121         0.002623      0.035361     -0.002221
      5.79248      6.59259      5.79509        -0.005410     -0.025575     -0.004812
      5.79882     16.26480      1.66983        -0.003870      0.017313      0.013074
      3.86693     14.32804      4.41792        -0.002554     -0.039043      0.044793
      3.86693      8.52765      3.05075        -0.005896      0.049002     -0.056663
      5.80039     14.32804      5.78509        -0.004256     -0.036793     -0.057154
      5.80039      8.52765      1.68358        -0.005867      0.041221      0.054241
      3.86693     10.46111      9.88659        -0.001295     -0.013981      0.029777
      3.86693     12.39458      8.51942        -0.001781      0.013559     -0.027814
      5.80039     10.46111     11.25376        -0.000661     -0.014743     -0.027104
      5.80039     12.39458      7.15225        -0.000133      0.016507      0.034146
      3.89335     18.24170      9.87466        -0.014196     -0.013930      0.013183
      3.89712      4.61439      8.52631        -0.004284      0.007813      0.010227
      5.82511     18.24283     11.26275        -0.003387     -0.022389      0.002064
      5.82970      4.61465      7.14123        -0.002343      0.015273     -0.003409
      3.86314      6.59209      9.87240         0.008791     -0.027202      0.000460
      3.86408     16.26312      8.53125         0.005156      0.019769     -0.006212
      5.79841      6.59212     11.26181        -0.000559     -0.008305      0.004135
      5.79747     16.26597      7.13733        -0.001856      0.010393      0.010325
      3.86693     14.32804      9.88659        -0.001185     -0.043113      0.049857
      3.86693      8.52765      8.51942        -0.003967      0.045750     -0.050792
      5.80039     14.32804     11.25376        -0.005330     -0.037634     -0.043767
      5.80039      8.52765      7.15225        -0.010149      0.047430      0.046016
      3.86693     10.46111     15.35526         0.000167     -0.012478      0.039259
      3.86693     12.39458     13.98809        -0.000408      0.017108     -0.034388
      5.80039     10.46111      0.31642        -0.000908     -0.007076     -0.041927
      5.80039     12.39458     12.62092        -0.000088      0.013115      0.038145
      3.89797     18.24423     15.34361        -0.017334     -0.024504      0.003435
      3.89737      4.61429     13.99712        -0.015162      0.014191      0.004942
      5.83018     18.24371      0.32571        -0.004151     -0.012804     -0.012928
      5.82821      4.61662     12.60826         0.006314      0.007194      0.000748
      3.86319      6.59268     15.34392         0.003491     -0.033865      0.008265
      3.86365     16.26369     14.00259        -0.002211      0.020409     -0.004737
      5.79454      6.58785      0.33377         0.006606     -0.003304     -0.025244
      5.79445     16.26514     12.60800         0.006474      0.011093      0.002980
      3.86693     14.32804     15.35526        -0.001945     -0.047329      0.066511
      3.86693      8.52765     13.98809        -0.002141      0.046930     -0.051645
      5.80039     14.32804      0.31642         0.000789     -0.036770     -0.061449
      5.80039      8.52765     12.62092        -0.000664      0.027836      0.048743
      7.33264     24.93946      8.61930        -0.048166      0.013271     -0.002518
      0.10818      3.33098      4.15070        -0.006841     -0.053609     -0.026071
      2.03881      3.31141      0.58972        -0.027580     -0.011656     -0.008370
      0.10731      3.31737      9.60760        -0.020931     -0.012901      0.009810
      2.03804      3.30576      6.05957         0.006345      0.009075      0.009857
      0.10365      3.32002     15.07299         0.021124     -0.012640     -0.021292
      2.04008      3.30721     11.53169         0.012121     -0.000938      0.009104
      3.97543      3.30483      4.13828        -0.016931      0.011516      0.003936
      5.90125      3.30477      0.59113         0.005184      0.013241     -0.002533
      3.97697      3.31009      9.60339         0.009656      0.005247     -0.016967
      5.89860      3.30897      6.06658         0.023830      0.022236     -0.018800
      3.97802      3.30936     15.07436         0.013644      0.011027     -0.028801
      5.90110      3.30979     11.53553         0.030289      0.009317     -0.011154
      0.10795     19.52951      3.31699        -0.010301      0.036513      0.021471
      2.04042     19.55006      6.87561        -0.003228     -0.008491     -0.009438
      0.10265     19.53058      8.79601        -0.002388      0.022709      0.008542
      2.03654     19.54127     12.34213        -0.003331      0.000123     -0.002638
      0.10095     19.53971     14.26381         0.007178      0.006073      0.002316
      2.03786     19.54625      1.40629         0.011035      0.004258     -0.006686
      3.97906     19.54490      3.32704        -0.011239     -0.007376      0.010122
      5.89330     19.55091      6.86741         0.027546     -0.015323      0.010835
      3.97678     19.54569      8.79737        -0.013787     -0.006626      0.000782
      5.90181     19.54910     12.33716         0.009832     -0.007508     -0.000745
      3.97257     19.54465     14.26234         0.011231     -0.003008      0.011608
      5.89980     19.54876      1.39967         0.028282     -0.003360      0.014176
      7.07546      3.24436      4.78878        -0.005986     -0.001186      0.033258
      1.27900      3.23718     -0.06011         0.007285     -0.002124     -0.000534
      7.07855      3.24580     10.25355         0.013167     -0.016482      0.008468
      1.27458      3.23715      5.41264         0.020652      0.000454     -0.013078
      7.07345      3.24522     15.71499        -0.007495     -0.024420      0.044260
      1.28111      3.23412     10.88196        -0.007465     -0.002272     -0.011179
      3.21586      3.22836      4.78819        -0.001694     -0.008617      0.000727
      5.14346      3.23838     -0.06274         0.009180     -0.017159      0.000771
      3.21588      3.23140     10.24866        -0.015625     -0.006402      0.024789
      5.14412      3.24896      5.40946        -0.013148     -0.035742     -0.007184
      3.21745      3.23234     15.72060        -0.025391     -0.004556      0.026360
      5.14397      3.23854     10.88343        -0.005576     -0.009039     -0.013214
      7.07495     19.61066      2.67765         0.004762      0.003684     -0.021845
      1.27937     19.62362      7.52358         0.003664      0.000230      0.003040
      7.07135     19.60933      8.15558         0.005164      0.011986     -0.031119
      1.27496     19.61868     12.98895         0.005742     -0.001997      0.004365
      7.07239     19.60773     13.61748         0.005361      0.024186     -0.021286
      1.27429     19.61630      2.05251         0.012648      0.001378      0.015858
      3.21547     19.62326      2.68344        -0.006282      0.006496     -0.020168
      5.13454     19.60915      7.52065         0.020075      0.021519      0.007984
      3.21710     19.62721      8.14862        -0.010075     -0.001049      0.004791
      5.14296     19.62087     12.98805        -0.000508      0.008991      0.005295
      3.21082     19.61642     13.61561        -0.009551      0.007467     -0.020761
      5.14323     19.61404      2.05365        -0.012523      0.019656      0.014383
      6.65358     27.02725     10.38597         0.030227      0.023074     -0.003553
      5.47464     26.20664     11.43633         0.006501     -0.004366     -0.028324
      7.21351     26.16461     11.84080        -0.012539     -0.015121      0.042471
      7.03288     23.50832     11.74001        -0.007965      0.008861      0.048693
      5.30516     23.74730     11.35496         0.008358     -0.001128     -0.027766
      6.35074     22.84399     10.23418         0.028917     -0.034950     -0.006309
      6.38240     27.15628      7.16937         0.039251      0.034753      0.013694
      6.53853     26.40748      5.56051        -0.025322     -0.018158     -0.017699
      4.95652     26.42954      6.39031         0.053537     -0.022925      0.030821
      4.79218     23.92466      6.30957         0.040633      0.013584      0.026616
      6.36671     23.79414      5.47528        -0.023348      0.021200     -0.023697
      6.10810     22.96899      7.03213         0.029948     -0.032968      0.000246
      0.46227     26.15531      8.59077         0.048281      0.039038     -0.008008
      0.29596     23.62609      8.50303         0.044052     -0.052934     -0.014400
      6.63989     24.93004     10.20221         0.004439     -0.020643      0.068201
      6.36805     25.05223      7.19079         0.011208     -0.014576     -0.041554
      6.49021     26.13205     11.00197        -0.028626     -0.003868     -0.005217
      6.32019     23.70575     10.91503        -0.032189      0.027964     -0.015424
      6.04784     26.31319      6.55007        -0.088961      0.026046     -0.040837
      5.88826     23.88766      6.47064        -0.064922     -0.011585     -0.020913
 -----------------------------------------------------------------------------------
    total drift:                               -0.036291      0.166634      0.087431


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7163843726 eV

  energy  without entropy=     -902.8062676221  energy(sigma->0) =     -902.74634546
 
 d Force = 0.2855456E-02[ 0.226E-02, 0.345E-02]  d Energy = 0.2858253E-02-0.280E-05
 d Force =-0.1139346E+02[-0.114E+02,-0.114E+02]  d Ewald  =-0.1139347E+02 0.866E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002858  1 .order   -0.002855   -0.003452   -0.002258
  (g-gl).g = 0.104E-01      g.g   = 0.104E-01  gl.gl    = 0.865E-02
 g(Force)  = 0.104E-01   g(Stress)= 0.000E+00 ortho     = 0.162E-03
 gamma     =   1.20774
 trial     =   0.32720
 opt step  =   0.94605  (harmonic =   0.94605) maximal distance =0.02145514
 next E    =  -902.718517   (d E  =  -0.00499)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  105(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1717936E-02  (-0.1874383E+00)
 number of electron     595.9999945 magnetization 
 augmentation part       -4.7205802 magnetization 

  free energy =  -0.902714661810E+03  energy without entropy=  -0.902802891261E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  105(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4279099E-02  (-0.4773220E-02)
 number of electron     595.9999944 magnetization 
 augmentation part       -4.7157432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9810
  0.9810

  free energy =  -0.902718940909E+03  energy without entropy=  -0.902810830794E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  105(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.9203118E-04  (-0.1331909E-03)
 number of electron     595.9999944 magnetization 
 augmentation part       -4.7180008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0067
  1.2029  0.8104

  free energy =  -0.902718848878E+03  energy without entropy=  -0.902804865462E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  105(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1061504E-03  (-0.1095993E-03)
 number of electron     595.9999944 magnetization 
 augmentation part       -4.7134727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2285
  2.3487  0.9923  0.3445

  free energy =  -0.902718955029E+03  energy without entropy=  -0.902814141943E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  105(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.3114826E-03  (-0.6620163E-04)
 number of electron     595.9999945 magnetization 
 augmentation part       -4.7152116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1354
  2.4014  0.8931  0.8931  0.3539

  free energy =  -0.902718643546E+03  energy without entropy=  -0.902809020978E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  105(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1476243E-04  (-0.1809455E-04)
 number of electron     595.9999945 magnetization 
 augmentation part       -4.7167013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0851
  2.4386  0.8903  0.8903  0.8533  0.3528

  free energy =  -0.902718658308E+03  energy without entropy=  -0.902808607175E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  105(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.1228582E-05  (-0.4818379E-05)
 number of electron     595.9999945 magnetization 
 augmentation part       -4.7167013 magnetization 

  free energy =  -0.902718657080E+03  energy without entropy=  -0.902808734280E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6383       2 -87.6386       3 -87.6403       4 -87.6411       5 -88.0218
       6 -88.0222       7 -88.0269       8 -88.0255       9 -87.6211      10 -87.6246
      11 -87.6281      12 -87.6245      13 -87.6466      14 -87.6441      15 -87.6496
      16 -87.6479      17 -87.6408      18 -87.6395      19 -87.6421      20 -87.6417
      21 -88.0112      22 -88.0202      23 -88.0178      24 -88.0211      25 -87.6251
      26 -87.6197      27 -87.6248      28 -87.6271      29 -87.6467      30 -87.6480
      31 -87.6499      32 -87.6505      33 -87.6390      34 -87.6390      35 -87.6413
      36 -87.6410      37 -88.0120      38 -88.0096      39 -88.0161      40 -88.0181
      41 -87.6222      42 -87.6220      43 -87.6241      44 -87.6216      45 -87.6450
      46 -87.6468      47 -87.6488      48 -87.6523      49 -87.6412      50 -87.6407
      51 -87.6412      52 -87.6412      53 -88.0208      54 -88.0291      55 -88.0162
      56 -88.0237      57 -87.6279      58 -87.6232      59 -87.6258      60 -87.6267
      61 -87.6478      62 -87.6476      63 -87.6495      64 -87.6502      65 -87.6422
      66 -87.6423      67 -87.6412      68 -87.6421      69 -88.0239      70 -88.0202
      71 -88.0164      72 -88.0145      73 -87.6226      74 -87.6257      75 -87.6244
      76 -87.6259      77 -87.6509      78 -87.6482      79 -87.6509      80 -87.6506
      81 -87.6425      82 -87.6425      83 -87.6426      84 -87.6414      85 -88.0191
      86 -88.0235      87 -88.0118      88 -88.0101      89 -87.6257      90 -87.6213
      91 -87.6280      92 -87.6248      93 -87.6483      94 -87.6511      95 -87.6488
      96 -87.6510      97 -86.2209      98 -74.8349      99 -74.8217     100 -74.8290
     101 -74.8043     102 -74.8191     103 -74.8178     104 -74.8333     105 -74.8175
     106 -74.8323     107 -74.8139     108 -74.8414     109 -74.8148     110 -74.8308
     111 -74.8140     112 -74.8231     113 -74.8195     114 -74.8206     115 -74.8082
     116 -74.8383     117 -74.8106     118 -74.8348     119 -74.8250     120 -74.8302
     121 -74.8177     122 -38.2370     123 -38.2121     124 -38.2345     125 -38.1879
     126 -38.2207     127 -38.2013     128 -38.2263     129 -38.1885     130 -38.2321
     131 -38.2011     132 -38.2353     133 -38.1990     134 -38.2188     135 -38.1915
     136 -38.2348     137 -38.2003     138 -38.2123     139 -38.1790     140 -38.2297
     141 -38.1947     142 -38.2246     143 -38.1979     144 -38.2123     145 -38.1925
     146 -35.0190     147 -34.7523     148 -34.6817     149 -34.6748     150 -34.7497
     151 -35.0028     152 -35.0174     153 -34.7092     154 -34.7365     155 -34.7270
     156 -34.7025     157 -35.0068     158 -33.4760     159 -33.4728     160 -65.9974
     161 -66.0096     162 -52.1109     163 -52.1082     164 -52.1041     165 -52.0989
 
 
 
 E-fermi :   2.2555     XC(G=0):  -6.8085     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5121      2.00000
      2     -19.5088      2.00000
      3     -19.4850      2.00000
      4     -19.4811      2.00000
      5     -19.4774      2.00000
      6     -19.4754      2.00000
      7     -19.0385      2.00000
      8     -19.0349      2.00000
      9     -19.0320      2.00000
     10     -19.0296      2.00000
     11     -19.0279      2.00000
     12     -19.0234      2.00000
     13     -19.0156      2.00000
     14     -19.0149      2.00000
     15     -19.0107      2.00000
     16     -19.0105      2.00000
     17     -19.0090      2.00000
     18     -19.0050      2.00000
     19     -18.6131      2.00000
     20     -18.6089      2.00000
     21     -18.6085      2.00000
     22     -18.6075      2.00000
     23     -18.5699      2.00000
     24     -18.5676      2.00000
     25     -15.4286      2.00000
     26     -15.1959      2.00000
     27     -10.5431      2.00000
     28     -10.4863      2.00000
     29     -10.2406      2.00000
     30      -9.9099      2.00000
     31      -9.7712      2.00000
     32      -9.7703      2.00000
     33      -9.4610      2.00000
     34      -9.4585      2.00000
     35      -9.4406      2.00000
     36      -9.0370      2.00000
     37      -9.0338      2.00000
     38      -8.9242      2.00000
     39      -8.7580      2.00000
     40      -8.6165      2.00000
     41      -8.6137      2.00000
     42      -8.4005      2.00000
     43      -8.3997      2.00000
     44      -8.3540      2.00000
     45      -8.2852      2.00000
     46      -8.2847      2.00000
     47      -8.2663      2.00000
     48      -8.2625      2.00000
     49      -8.1307      2.00000
     50      -8.1271      2.00000
     51      -8.1234      2.00000
     52      -8.1210      2.00000
     53      -8.1118      2.00000
     54      -8.1109      2.00000
     55      -8.1073      2.00000
     56      -8.0524      2.00000
     57      -8.0411      2.00000
     58      -8.0354      2.00000
     59      -8.0289      2.00000
     60      -8.0236      2.00000
     61      -8.0214      2.00000
     62      -8.0205      2.00000
     63      -8.0184      2.00000
     64      -7.8192      2.00000
     65      -7.8148      2.00000
     66      -7.8119      2.00000
     67      -7.8092      2.00000
     68      -7.7937      2.00000
     69      -7.7819      2.00000
     70      -7.6806      2.00000
     71      -7.4416      2.00000
     72      -7.4341      2.00000
     73      -7.4042      2.00000
     74      -7.4027      2.00000
     75      -7.4009      2.00000
     76      -7.3989      2.00000
     77      -7.2025      2.00000
     78      -7.1967      2.00000
     79      -7.1914      2.00000
     80      -7.1867      2.00000
     81      -7.0051      2.00000
     82      -7.0038      2.00000
     83      -6.9723      2.00000
     84      -6.8858      2.00000
     85      -6.8828      2.00000
     86      -6.7812      2.00000
     87      -6.7801      2.00000
     88      -6.7796      2.00000
     89      -6.7791      2.00000
     90      -6.4454      2.00000
     91      -6.1882      2.00000
     92      -6.1801      2.00000
     93      -6.1650      2.00000
     94      -6.1619      2.00000
     95      -6.1306      2.00000
     96      -6.1021      2.00000
     97      -6.0989      2.00000
     98      -6.0641      2.00000
     99      -6.0492      2.00000
    100      -6.0486      2.00000
    101      -6.0442      2.00000
    102      -6.0439      2.00000
    103      -5.6937      2.00000
    104      -5.4811      2.00000
    105      -5.4697      2.00000
    106      -5.4308      2.00000
    107      -5.4237      2.00000
    108      -5.3861      2.00000
    109      -5.3856      2.00000
    110      -5.3819      2.00000
    111      -5.3815      2.00000
    112      -5.1183      2.00000
    113      -5.1181      2.00000
    114      -5.1178      2.00000
    115      -5.1177      2.00000
    116      -5.0842      2.00000
    117      -5.0134      2.00000
    118      -5.0125      2.00000
    119      -4.8647      2.00000
    120      -4.8608      2.00000
    121      -4.8596      2.00000
    122      -4.8536      2.00000
    123      -4.6905      2.00000
    124      -4.6895      2.00000
    125      -4.6819      2.00000
    126      -4.6805      2.00000
    127      -4.6667      2.00000
    128      -4.6610      2.00000
    129      -4.6602      2.00000
    130      -4.6525      2.00000
    131      -4.6519      2.00000
    132      -4.5099      2.00000
    133      -4.3889      2.00000
    134      -4.3833      2.00000
    135      -4.3473      2.00000
    136      -4.3457      2.00000
    137      -4.2871      2.00000
    138      -4.1529      2.00000
    139      -4.1515      2.00000
    140      -4.0810      2.00000
    141      -4.0800      2.00000
    142      -4.0621      2.00000
    143      -4.0067      2.00000
    144      -3.9960      2.00000
    145      -3.8740      2.00000
    146      -3.7356      2.00000
    147      -3.7341      2.00000
    148      -3.5946      2.00000
    149      -3.5939      2.00000
    150      -3.4091      2.00000
    151      -3.4077      2.00000
    152      -3.4009      2.00000
    153      -3.3981      2.00000
    154      -3.3939      2.00000
    155      -3.3916      2.00000
    156      -3.3880      2.00000
    157      -3.3651      2.00000
    158      -3.3561      2.00000
    159      -3.3505      2.00000
    160      -3.3481      2.00000
    161      -3.3444      2.00000
    162      -3.3276      2.00000
    163      -3.0907      2.00000
    164      -3.0899      2.00000
    165      -3.0534      2.00000
    166      -2.9209      2.00000
    167      -2.9193      2.00000
    168      -2.8473      2.00000
    169      -2.8428      2.00000
    170      -2.8403      2.00000
    171      -2.8362      2.00000
    172      -2.6875      2.00000
    173      -2.6837      2.00000
    174      -2.6804      2.00000
    175      -2.6758      2.00000
    176      -2.6530      2.00000
    177      -2.5807      2.00000
    178      -2.5232      2.00000
    179      -2.5064      2.00000
    180      -2.5061      2.00000
    181      -2.4514      2.00000
    182      -2.4428      2.00000
    183      -2.4416      2.00000
    184      -2.4377      2.00000
    185      -2.4333      2.00000
    186      -2.4320      2.00000
    187      -2.4312      2.00000
    188      -2.4299      2.00000
    189      -2.4274      2.00000
    190      -2.4250      2.00000
    191      -2.4072      2.00000
    192      -2.3334      2.00000
    193      -2.3326      2.00000
    194      -2.3278      2.00000
    195      -2.3257      2.00000
    196      -2.3102      2.00000
    197      -2.1115      2.00000
    198      -2.1111      2.00000
    199      -2.0894      2.00000
    200      -2.0890      2.00000
    201      -2.0713      2.00000
    202      -2.0514      2.00000
    203      -1.9737      2.00000
    204      -1.9725      2.00000
    205      -1.9715      2.00000
    206      -1.9701      2.00000
    207      -1.9281      2.00000
    208      -1.8632      2.00000
    209      -1.8628      2.00000
    210      -1.8617      2.00000
    211      -1.8605      2.00000
    212      -1.7799      2.00000
    213      -1.7783      2.00000
    214      -1.6720      2.00000
    215      -1.6709      2.00000
    216      -1.6382      2.00000
    217      -1.6030      2.00000
    218      -1.4589      2.00000
    219      -1.4574      2.00000
    220      -1.4556      2.00000
    221      -1.3860      2.00000
    222      -1.2912      2.00000
    223      -1.2893      2.00000
    224      -1.2879      2.00000
    225      -1.2587      2.00000
    226      -1.2581      2.00000
    227      -1.2205      2.00000
    228      -1.1044      2.00000
    229      -1.1027      2.00000
    230      -1.1011      2.00000
    231      -1.0994      2.00000
    232      -1.0712      2.00000
    233      -1.0701      2.00000
    234      -1.0512      2.00000
    235      -1.0510      2.00000
    236      -1.0498      2.00000
    237      -1.0490      2.00000
    238      -0.9204      2.00000
    239      -0.9181      2.00000
    240      -0.9003      2.00000
    241      -0.8988      2.00000
    242      -0.8913      2.00000
    243      -0.8893      2.00000
    244      -0.8024      2.00000
    245      -0.8018      2.00000
    246      -0.6102      2.00000
    247      -0.5975      2.00000
    248      -0.5104      2.00000
    249      -0.5093      2.00000
    250      -0.4654      2.00000
    251      -0.4644      2.00000
    252      -0.4497      2.00000
    253      -0.4480      2.00000
    254      -0.4471      2.00000
    255      -0.4463      2.00000
    256      -0.4349      2.00000
    257      -0.3525      2.00000
    258      -0.3493      2.00000
    259      -0.2983      2.00000
    260      -0.2978      2.00000
    261      -0.2404      2.00000
    262      -0.2403      2.00000
    263      -0.2378      2.00000
    264      -0.2370      2.00000
    265      -0.1066      2.00000
    266      -0.1050      2.00000
    267      -0.0224      2.00000
    268       0.0157      2.00000
    269       0.0191      2.00000
    270       0.0813      2.00000
    271       0.1135      2.00000
    272       0.1144      2.00000
    273       0.1173      2.00000
    274       0.1184      2.00000
    275       0.1573      2.00000
    276       0.1579      2.00000
    277       0.2657      2.00000
    278       0.2674      2.00000
    279       0.3523      2.00000
    280       0.3524      2.00000
    281       0.4261      2.00000
    282       0.4272      2.00000
    283       0.4971      2.00000
    284       0.4981      2.00000
    285       0.5060      2.00000
    286       0.5065      2.00000
    287       0.5752      2.00000
    288       0.6885      2.00000
    289       0.7819      2.00000
    290       0.7830      2.00000
    291       0.7927      2.00000
    292       0.7946      2.00000
    293       0.8961      2.00000
    294       1.0143      2.00000
    295       1.3075      2.00000
    296       1.4345      2.00000
    297       1.7040      2.00068
    298       2.0868      2.00081
    299       2.3130      0.53532
    300       2.4487     -0.04246
    301       2.4496     -0.04353
    302       2.5313     -0.06502
    303       2.5327     -0.06456
    304       2.5334     -0.06429
    305       2.5344     -0.06394
    306       2.5921     -0.03859
    307       2.8142     -0.00057
    308       2.8944     -0.00006
    309       2.8949     -0.00006
    310       3.0042     -0.00000
    311       3.0997     -0.00000
    312       3.1005     -0.00000
    313       3.1958     -0.00000
    314       3.1987     -0.00000
    315       3.2063     -0.00000
    316       3.2070     -0.00000
    317       3.2836     -0.00000
    318       3.2839     -0.00000
    319       3.2862     -0.00000
    320       3.2875     -0.00000
    321       3.2903     -0.00000
    322       3.3500     -0.00000
    323       3.3531     -0.00000
    324       3.3772     -0.00000
    325       3.3774     -0.00000
    326       3.4120     -0.00000
    327       3.4128     -0.00000
    328       3.4832     -0.00000
    329       3.4866     -0.00000
    330       3.4892     -0.00000
    331       3.4900     -0.00000
    332       3.4914     -0.00000
    333       3.4938     -0.00000
    334       3.5595     -0.00000
    335       3.5608     -0.00000
    336       3.5618     -0.00000
    337       3.5628     -0.00000
    338       3.6368     -0.00000
    339       3.6390     -0.00000
    340       3.6424     -0.00000
    341       3.6442     -0.00000
    342       3.8934     -0.00000
    343       3.8947     -0.00000
    344       4.0136     -0.00000
    345       4.0402     -0.00000
    346       4.0418     -0.00000
    347       4.0428     -0.00000
    348       4.0448     -0.00000
    349       4.1334     -0.00000
    350       4.1376     -0.00000
    351       4.1381     -0.00000
    352       4.1409     -0.00000
    353       4.1418     -0.00000
    354       4.1703     -0.00000
    355       4.3667     -0.00000
    356       4.3671     -0.00000
    357       4.3677     -0.00000
    358       4.3687     -0.00000
    359       4.3752     -0.00000
    360       4.3939     -0.00000
    361       4.4325     -0.00000
    362       4.4334     -0.00000
    363       4.4686     -0.00000
    364       4.4713     -0.00000
    365       4.5305     -0.00000
    366       4.5996     -0.00000
    367       4.7353     -0.00000
    368       4.7365     -0.00000
    369       4.7584     -0.00000
    370       4.7666     -0.00000
    371       4.8132     -0.00000
    372       4.8386     -0.00000
    373       4.8390     -0.00000
    374       4.9170     -0.00000
    375       4.9511     -0.00000
    376       4.9521     -0.00000
    377       4.9548     -0.00000
    378       4.9571     -0.00000
    379       4.9846     -0.00000
    380       4.9856     -0.00000
    381       5.0548     -0.00000
    382       5.0553     -0.00000
    383       5.0822     -0.00000
    384       5.0843     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3705      2.00000
      2     -19.3689      2.00000
      3     -19.3657      2.00000
      4     -19.3600      2.00000
      5     -19.3493      2.00000
      6     -19.3469      2.00000
      7     -19.3441      2.00000
      8     -19.3439      2.00000
      9     -19.3410      2.00000
     10     -19.3390      2.00000
     11     -19.3374      2.00000
     12     -19.3307      2.00000
     13     -18.7280      2.00000
     14     -18.7255      2.00000
     15     -18.7252      2.00000
     16     -18.7223      2.00000
     17     -18.7215      2.00000
     18     -18.7210      2.00000
     19     -18.7198      2.00000
     20     -18.7185      2.00000
     21     -18.6970      2.00000
     22     -18.6965      2.00000
     23     -18.6957      2.00000
     24     -18.6933      2.00000
     25     -15.4285      2.00000
     26     -15.1959      2.00000
     27     -10.5431      2.00000
     28     -10.4863      2.00000
     29      -9.7133      2.00000
     30      -9.7126      2.00000
     31      -9.3951      2.00000
     32      -9.3923      2.00000
     33      -9.2734      2.00000
     34      -9.2726      2.00000
     35      -9.2720      2.00000
     36      -9.2713      2.00000
     37      -8.9921      2.00000
     38      -8.9890      2.00000
     39      -8.9879      2.00000
     40      -8.9859      2.00000
     41      -8.9535      2.00000
     42      -8.9507      2.00000
     43      -8.7582      2.00000
     44      -8.6330      2.00000
     45      -8.6312      2.00000
     46      -8.6292      2.00000
     47      -8.6263      2.00000
     48      -8.4772      2.00000
     49      -8.4731      2.00000
     50      -8.2817      2.00000
     51      -8.2802      2.00000
     52      -8.2795      2.00000
     53      -8.2770      2.00000
     54      -8.1074      2.00000
     55      -8.0174      2.00000
     56      -8.0169      2.00000
     57      -8.0163      2.00000
     58      -8.0158      2.00000
     59      -7.9628      2.00000
     60      -7.9588      2.00000
     61      -7.9586      2.00000
     62      -7.9579      2.00000
     63      -7.9312      2.00000
     64      -7.9261      2.00000
     65      -7.6935      2.00000
     66      -7.6926      2.00000
     67      -7.6922      2.00000
     68      -7.6912      2.00000
     69      -7.6509      2.00000
     70      -7.6489      2.00000
     71      -7.6475      2.00000
     72      -7.6468      2.00000
     73      -7.2827      2.00000
     74      -7.2805      2.00000
     75      -7.2786      2.00000
     76      -7.2751      2.00000
     77      -7.2562      2.00000
     78      -7.2506      2.00000
     79      -7.2315      2.00000
     80      -7.2292      2.00000
     81      -7.2287      2.00000
     82      -7.2265      2.00000
     83      -7.2229      2.00000
     84      -7.2199      2.00000
     85      -7.2194      2.00000
     86      -7.2178      2.00000
     87      -6.5399      2.00000
     88      -6.5394      2.00000
     89      -6.5217      2.00000
     90      -6.5169      2.00000
     91      -6.1010      2.00000
     92      -6.1004      2.00000
     93      -6.0989      2.00000
     94      -6.0984      2.00000
     95      -6.0961      2.00000
     96      -6.0943      2.00000
     97      -6.0635      2.00000
     98      -6.0055      2.00000
     99      -6.0052      2.00000
    100      -6.0028      2.00000
    101      -6.0002      2.00000
    102      -5.9189      2.00000
    103      -5.9165      2.00000
    104      -5.4809      2.00000
    105      -5.4793      2.00000
    106      -5.3263      2.00000
    107      -5.3224      2.00000
    108      -5.3168      2.00000
    109      -5.3125      2.00000
    110      -4.9910      2.00000
    111      -4.9908      2.00000
    112      -4.9893      2.00000
    113      -4.9881      2.00000
    114      -4.8476      2.00000
    115      -4.8409      2.00000
    116      -4.8053      2.00000
    117      -4.8049      2.00000
    118      -4.8036      2.00000
    119      -4.8028      2.00000
    120      -4.6666      2.00000
    121      -4.5477      2.00000
    122      -4.5472      2.00000
    123      -4.5465      2.00000
    124      -4.5454      2.00000
    125      -4.3298      2.00000
    126      -4.3289      2.00000
    127      -4.3275      2.00000
    128      -4.3271      2.00000
    129      -4.2878      2.00000
    130      -4.2864      2.00000
    131      -4.2781      2.00000
    132      -4.2410      2.00000
    133      -4.2392      2.00000
    134      -4.2375      2.00000
    135      -4.2346      2.00000
    136      -4.0651      2.00000
    137      -3.9960      2.00000
    138      -3.9302      2.00000
    139      -3.9278      2.00000
    140      -3.9269      2.00000
    141      -3.9258      2.00000
    142      -3.8749      2.00000
    143      -3.6387      2.00000
    144      -3.6345      2.00000
    145      -3.5588      2.00000
    146      -3.5572      2.00000
    147      -3.5534      2.00000
    148      -3.5517      2.00000
    149      -3.2925      2.00000
    150      -3.2906      2.00000
    151      -3.2896      2.00000
    152      -3.2875      2.00000
    153      -3.2110      2.00000
    154      -3.2025      2.00000
    155      -3.1900      2.00000
    156      -3.1813      2.00000
    157      -3.0933      2.00000
    158      -3.0915      2.00000
    159      -3.0864      2.00000
    160      -3.0857      2.00000
    161      -3.0481      2.00000
    162      -2.9981      2.00000
    163      -2.9975      2.00000
    164      -2.9941      2.00000
    165      -2.9930      2.00000
    166      -2.9577      2.00000
    167      -2.9551      2.00000
    168      -2.9509      2.00000
    169      -2.9477      2.00000
    170      -2.8958      2.00000
    171      -2.8948      2.00000
    172      -2.8941      2.00000
    173      -2.8933      2.00000
    174      -2.8695      2.00000
    175      -2.8654      2.00000
    176      -2.7724      2.00000
    177      -2.7689      2.00000
    178      -2.7418      2.00000
    179      -2.7387      2.00000
    180      -2.6110      2.00000
    181      -2.6105      2.00000
    182      -2.4551      2.00000
    183      -2.4506      2.00000
    184      -2.4326      2.00000
    185      -2.4079      2.00000
    186      -2.3476      2.00000
    187      -2.3461      2.00000
    188      -2.3415      2.00000
    189      -2.3401      2.00000
    190      -2.3213      2.00000
    191      -2.3196      2.00000
    192      -2.3168      2.00000
    193      -2.3163      2.00000
    194      -2.1773      2.00000
    195      -2.1763      2.00000
    196      -2.1713      2.00000
    197      -2.1706      2.00000
    198      -2.1516      2.00000
    199      -2.1498      2.00000
    200      -2.1471      2.00000
    201      -2.1439      2.00000
    202      -2.1426      2.00000
    203      -2.1407      2.00000
    204      -2.1370      2.00000
    205      -2.1355      2.00000
    206      -2.0738      2.00000
    207      -2.0406      2.00000
    208      -2.0380      2.00000
    209      -1.9292      2.00000
    210      -1.9262      2.00000
    211      -1.9244      2.00000
    212      -1.8858      2.00000
    213      -1.8852      2.00000
    214      -1.8828      2.00000
    215      -1.8824      2.00000
    216      -1.7292      2.00000
    217      -1.7256      2.00000
    218      -1.7240      2.00000
    219      -1.7224      2.00000
    220      -1.6623      2.00000
    221      -1.6604      2.00000
    222      -1.6284      2.00000
    223      -1.6275      2.00000
    224      -1.6264      2.00000
    225      -1.6255      2.00000
    226      -1.6156      2.00000
    227      -1.6103      2.00000
    228      -1.5173      2.00000
    229      -1.5149      2.00000
    230      -1.5145      2.00000
    231      -1.5127      2.00000
    232      -1.4577      2.00000
    233      -1.3875      2.00000
    234      -1.3086      2.00000
    235      -1.3063      2.00000
    236      -1.2024      2.00000
    237      -1.2020      2.00000
    238      -1.2006      2.00000
    239      -1.1993      2.00000
    240      -1.1304      2.00000
    241      -1.1287      2.00000
    242      -1.0250      2.00000
    243      -1.0188      2.00000
    244      -1.0161      2.00000
    245      -1.0112      2.00000
    246      -0.9857      2.00000
    247      -0.9820      2.00000
    248      -0.9700      2.00000
    249      -0.9691      2.00000
    250      -0.9649      2.00000
    251      -0.9641      2.00000
    252      -0.8952      2.00000
    253      -0.6348      2.00000
    254      -0.6324      2.00000
    255      -0.5764      2.00000
    256      -0.5759      2.00000
    257      -0.5756      2.00000
    258      -0.5753      2.00000
    259      -0.5229      2.00000
    260      -0.5220      2.00000
    261      -0.5190      2.00000
    262      -0.5180      2.00000
    263      -0.5078      2.00000
    264      -0.5068      2.00000
    265      -0.5060      2.00000
    266      -0.5055      2.00000
    267      -0.3807      2.00000
    268      -0.3780      2.00000
    269      -0.2585      2.00000
    270      -0.2573      2.00000
    271      -0.2548      2.00000
    272      -0.2537      2.00000
    273      -0.1625      2.00000
    274      -0.1581      2.00000
    275      -0.0952      2.00000
    276      -0.0930      2.00000
    277      -0.0672      2.00000
    278      -0.0648      2.00000
    279       0.0240      2.00000
    280       0.0270      2.00000
    281       0.0278      2.00000
    282       0.0289      2.00000
    283       0.1037      2.00000
    284       0.1045      2.00000
    285       0.1067      2.00000
    286       0.1072      2.00000
    287       0.4298      2.00000
    288       0.4313      2.00000
    289       0.4321      2.00000
    290       0.4330      2.00000
    291       0.6025      2.00000
    292       0.6028      2.00000
    293       0.6038      2.00000
    294       0.6047      2.00000
    295       0.6497      2.00000
    296       0.6538      2.00000
    297       1.6994      2.00060
    298       2.0909      1.99136
    299       2.4989     -0.07090
    300       2.5004     -0.07092
    301       2.7618     -0.00201
    302       2.7647     -0.00188
    303       3.0197     -0.00000
    304       3.0223     -0.00000
    305       3.3167     -0.00000
    306       3.3204     -0.00000
    307       3.3206     -0.00000
    308       3.3213     -0.00000
    309       3.3228     -0.00000
    310       3.3234     -0.00000
    311       3.4225     -0.00000
    312       3.4231     -0.00000
    313       3.4242     -0.00000
    314       3.4245     -0.00000
    315       3.6505     -0.00000
    316       3.6538     -0.00000
    317       3.6661     -0.00000
    318       3.6694     -0.00000
    319       3.6717     -0.00000
    320       3.6726     -0.00000
    321       3.7019     -0.00000
    322       3.7026     -0.00000
    323       3.7100     -0.00000
    324       3.7124     -0.00000
    325       3.7836     -0.00000
    326       3.7841     -0.00000
    327       3.7856     -0.00000
    328       3.7869     -0.00000
    329       4.0690     -0.00000
    330       4.0706     -0.00000
    331       4.0715     -0.00000
    332       4.0718     -0.00000
    333       4.1176     -0.00000
    334       4.1183     -0.00000
    335       4.2105     -0.00000
    336       4.2121     -0.00000
    337       4.2220     -0.00000
    338       4.2237     -0.00000
    339       4.4012     -0.00000
    340       4.4038     -0.00000
    341       4.4052     -0.00000
    342       4.4076     -0.00000
    343       4.4990     -0.00000
    344       4.5008     -0.00000
    345       4.5014     -0.00000
    346       4.5024     -0.00000
    347       4.5036     -0.00000
    348       4.5042     -0.00000
    349       4.5519     -0.00000
    350       4.5527     -0.00000
    351       4.5532     -0.00000
    352       4.5545     -0.00000
    353       4.5956     -0.00000
    354       4.6059     -0.00000
    355       4.8298     -0.00000
    356       4.8316     -0.00000
    357       4.8348     -0.00000
    358       4.8357     -0.00000
    359       4.9565     -0.00000
    360       4.9602     -0.00000
    361       5.0016     -0.00000
    362       5.0019     -0.00000
    363       5.0023     -0.00000
    364       5.0031     -0.00000
    365       5.0082     -0.00000
    366       5.0116     -0.00000
    367       5.1334     -0.00000
    368       5.1355     -0.00000
    369       5.1403     -0.00000
    370       5.1422     -0.00000
    371       5.1563     -0.00000
    372       5.1624     -0.00000
    373       5.3222     -0.00000
    374       5.3314     -0.00000
    375       5.3575     -0.00000
    376       5.3594     -0.00000
    377       5.3615     -0.00000
    378       5.3628     -0.00000
    379       5.4201     -0.00000
    380       5.4204     -0.00000
    381       5.4212     -0.00000
    382       5.4236     -0.00000
    383       5.6524     -0.00000
    384       5.6538     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.861  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
  0.000   0.000   0.000   4.255  -0.000   0.000   7.933  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.933  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003   0.000   0.000   0.000  -0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.001  -0.003  -0.002   2.893   0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23696.58574-33783.18151 24131.80771    54.26581   -59.54862   102.58794
  Hartree 30566.16247-24618.82119 29888.16334    35.98885   -51.17486    72.27227
  E(xc)   -2174.10331 -2177.50303 -2171.16218     0.06323    -0.04323     0.07876
  Local  -61685.54590 50894.87838-61359.95305   -88.09461   109.23127  -172.46673
  n-local  2963.90038  2972.61184  2982.95275     0.64697     0.38320     0.86010
  augment  -398.26194  -385.44844  -397.50857    -0.07457     0.06654    -0.10095
  Kinetic  6763.25206  6816.55983  6614.05482    -2.67031     0.87256    -3.17516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.6594970    -18.5531182    -49.2941680      0.1253654     -0.2131448      0.0562159
  in kB       -2.5103626     -8.2295394    -21.8652355      0.0556079     -0.0945439      0.0249355
  external PRESSURE =     -10.8683792 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.121E-01 0.273E+02 0.167E+01   0.143E-01 -.272E+02 -.172E+01   -.280E-02 -.384E-01 0.743E-01   -.553E-04 0.294E-03 0.303E-04
   -.106E-01 -.163E+02 0.171E+01   0.109E-01 0.162E+02 -.166E+01   -.678E-03 0.568E-01 -.742E-01   -.340E-04 -.705E-03 0.550E-04
   -.325E-01 0.272E+02 0.155E+01   0.325E-01 -.272E+02 -.151E+01   -.120E-02 -.506E-01 -.722E-01   -.270E-04 0.451E-03 -.850E-04
   -.111E-01 -.166E+02 0.839E+00   0.106E-01 0.166E+02 -.874E+00   -.730E-03 0.609E-01 0.673E-01   0.326E-04 -.594E-03 0.114E-03
   0.958E+00 -.149E+03 -.379E+02   -.964E+00 0.148E+03 0.392E+02   -.535E-03 0.143E+01 -.120E+01   -.414E-03 -.226E-02 -.208E-02
   0.240E+01 0.164E+03 0.608E+02   -.240E+01 -.163E+03 -.620E+02   0.105E-01 -.140E+01 0.118E+01   -.427E-03 0.249E-02 0.142E-02
   0.198E+01 -.144E+03 0.650E+02   -.198E+01 0.143E+03 -.663E+02   0.176E-01 0.139E+01 0.129E+01   0.114E-03 -.203E-02 -.107E-03
   0.267E+01 0.168E+03 -.478E+02   -.264E+01 -.167E+03 0.491E+02   -.199E-01 -.140E+01 -.128E+01   -.346E-03 0.192E-02 -.267E-03
   0.222E+00 0.108E+03 0.616E+01   -.201E+00 -.109E+03 -.676E+01   -.132E-01 0.287E+00 0.620E+00   -.238E-03 0.120E-02 -.102E-03
   0.157E+00 -.100E+03 0.391E+01   -.121E+00 0.101E+03 -.332E+01   -.263E-01 -.340E+00 -.616E+00   -.169E-03 -.284E-03 0.160E-03
   0.101E+00 0.107E+03 0.178E+01   -.548E-01 -.107E+03 -.125E+01   -.278E-01 0.288E+00 -.541E+00   -.634E-03 0.195E-02 0.896E-04
   0.217E+00 -.103E+03 0.489E+01   -.165E+00 0.104E+03 -.544E+01   -.307E-01 -.284E+00 0.568E+00   0.145E-03 -.698E-03 -.104E-03
   -.875E-01 -.588E+02 0.324E+01   0.781E-01 0.588E+02 -.323E+01   0.698E-02 0.223E-01 0.379E-01   -.152E-03 -.117E-02 0.220E-03
   -.987E-01 0.710E+02 0.243E+01   0.778E-01 -.710E+02 -.241E+01   0.128E-01 0.485E-01 -.803E-01   -.705E-04 0.119E-02 0.825E-04
   -.813E-01 -.575E+02 0.339E+01   0.730E-01 0.574E+02 -.342E+01   0.658E-02 0.377E-01 -.292E-01   0.148E-04 -.154E-02 -.233E-03
   -.759E-01 0.718E+02 0.841E+00   0.762E-01 -.718E+02 -.830E+00   -.199E-02 -.113E-03 0.464E-01   -.708E-04 0.129E-02 -.326E-05
   -.179E-01 0.272E+02 -.813E+00   0.163E-01 -.272E+02 0.768E+00   -.507E-03 -.611E-01 0.717E-01   -.901E-04 0.283E-03 -.221E-04
   -.206E-01 -.144E+02 0.218E+00   0.218E-01 0.144E+02 -.169E+00   -.161E-02 0.481E-01 -.706E-01   -.547E-04 -.400E-03 -.710E-05
   -.720E-02 0.273E+02 -.141E+01   0.903E-02 -.273E+02 0.145E+01   -.264E-02 -.669E-01 -.657E-01   -.362E-04 0.315E-03 -.801E-04
   -.257E-01 -.147E+02 0.114E+01   0.258E-01 0.147E+02 -.118E+01   -.733E-03 0.642E-01 0.715E-01   -.550E-04 -.602E-03 0.397E-04
   0.546E-01 -.132E+03 -.579E+02   -.700E-01 0.131E+03 0.592E+02   0.517E-02 0.141E+01 -.124E+01   0.711E-04 -.315E-02 -.375E-03
   0.153E+01 0.150E+03 0.521E+02   -.151E+01 -.149E+03 -.534E+02   -.263E-01 -.139E+01 0.129E+01   -.143E-03 0.293E-02 0.633E-03
   0.127E+01 -.141E+03 0.398E+02   -.129E+01 0.139E+03 -.411E+02   0.305E-01 0.137E+01 0.123E+01   -.422E-05 -.261E-02 0.114E-02
   0.173E+01 0.153E+03 -.468E+02   -.175E+01 -.152E+03 0.481E+02   0.133E-01 -.138E+01 -.130E+01   0.479E-04 0.232E-02 -.417E-03
   0.121E+00 0.105E+03 -.256E+00   -.920E-01 -.105E+03 -.324E+00   -.270E-01 0.271E+00 0.603E+00   -.350E-03 0.195E-02 -.100E-03
   -.173E+00 -.896E+02 -.829E+00   0.193E+00 0.899E+02 0.143E+01   -.548E-02 -.309E+00 -.616E+00   -.229E-03 -.184E-02 0.630E-03
   0.253E+00 0.107E+03 -.577E+01   -.207E+00 -.107E+03 0.632E+01   -.328E-01 0.316E+00 -.561E+00   0.193E-04 0.162E-02 0.420E-03
   0.109E+00 -.921E+02 0.625E+01   -.724E-01 0.923E+02 -.679E+01   -.293E-01 -.257E+00 0.551E+00   -.363E-03 -.185E-02 0.846E-04
   -.125E+00 -.556E+02 -.184E+01   0.113E+00 0.555E+02 0.182E+01   0.745E-02 -.122E-01 0.694E-01   -.101E-03 -.873E-03 -.213E-04
   -.445E-01 0.686E+02 0.377E+00   0.491E-01 -.685E+02 -.378E+00   -.216E-02 0.370E-02 -.505E-01   -.210E-03 0.931E-03 0.296E-04
   -.101E+00 -.569E+02 -.261E+01   0.896E-01 0.568E+02 0.261E+01   0.700E-02 0.296E-01 -.406E-01   -.791E-04 -.927E-03 -.513E-05
   -.135E+00 0.691E+02 0.112E+01   0.117E+00 -.690E+02 -.109E+01   0.120E-01 -.556E-01 0.865E-02   -.142E-03 0.133E-02 0.234E-03
   0.736E-02 0.276E+02 -.982E+00   -.495E-02 -.275E+02 0.933E+00   -.298E-02 -.481E-01 0.835E-01   -.278E-06 0.161E-03 -.845E-04
   -.359E-02 -.160E+02 -.180E+01   0.404E-02 0.160E+02 0.185E+01   -.129E-02 0.600E-01 -.804E-01   -.164E-04 -.415E-03 -.706E-05
   -.195E-01 0.276E+02 -.714E-01   0.159E-01 -.275E+02 0.112E+00   0.454E-03 -.470E-01 -.777E-01   -.805E-04 0.249E-03 -.877E-05
   -.148E-01 -.154E+02 -.206E+01   0.120E-01 0.154E+02 0.202E+01   0.106E-02 0.520E-01 0.772E-01   -.664E-04 -.379E-03 0.975E-05
   0.129E+01 -.160E+03 -.606E+02   -.132E+01 0.158E+03 0.618E+02   0.161E-01 0.132E+01 -.125E+01   -.223E-03 -.147E-02 0.881E-05
   0.177E+01 0.163E+03 0.438E+02   -.177E+01 -.161E+03 -.451E+02   -.166E-02 -.130E+01 0.123E+01   -.178E-03 0.232E-02 0.230E-03
   0.186E+01 -.163E+03 0.510E+02   -.187E+01 0.161E+03 -.522E+02   0.266E-02 0.130E+01 0.121E+01   0.211E-03 -.117E-02 0.625E-03
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   -.134E+02 -.380E+02 -.127E+02   0.152E+02 0.424E+02 0.158E+02   -.174E+01 -.435E+01 -.307E+01   -.494E-03 0.148E-02 -.117E-02
   -.239E+02 -.102E+02 0.737E+02   0.263E+02 0.106E+02 -.786E+02   -.236E+01 -.467E+00 0.483E+01   -.546E-03 0.761E-03 -.994E-03
   0.638E+02 -.129E+02 0.259E+02   -.692E+02 0.136E+02 -.266E+02   0.535E+01 -.621E+00 0.722E+00   0.336E-05 0.849E-03 -.136E-02
   0.661E+02 -.258E+02 0.282E+02   -.715E+02 0.259E+02 -.290E+02   0.537E+01 -.124E+00 0.732E+00   0.411E-04 -.645E-03 -.146E-02
   -.211E+02 -.227E+02 0.757E+02   0.234E+02 0.222E+02 -.806E+02   -.229E+01 0.459E+00 0.486E+01   -.541E-03 -.631E-03 -.933E-03
   -.486E+01 0.543E+01 -.662E+01   0.603E+01 -.102E+02 0.939E+01   -.115E+01 0.473E+01 -.276E+01   -.459E-03 -.917E-03 -.131E-02
   -.388E+02 -.266E+02 0.283E+01   0.407E+02 0.291E+02 -.290E+01   -.180E+01 -.246E+01 0.630E-01   0.127E-02 0.116E-02 -.557E-03
   -.347E+02 -.104E+02 0.528E+01   0.362E+02 0.766E+01 -.553E+01   -.146E+01 0.267E+01 0.237E+00   0.865E-03 -.123E-02 -.533E-03
   -.163E+02 -.980E+02 -.239E+02   0.181E+02 0.982E+02 0.149E+02   -.176E+01 -.179E+00 0.896E+01   0.678E-02 -.417E-02 0.106E-01
   -.232E+02 -.854E+02 0.305E+02   0.278E+02 0.849E+02 -.228E+02   -.459E+01 0.545E+00 -.776E+01   0.248E-02 -.226E-02 -.115E-01
   0.131E+02 -.110E+03 -.131E+03   -.135E+02 0.112E+03 0.133E+03   0.460E+00 -.272E+01 -.218E+01   -.933E-03 0.410E-02 0.523E-02
   0.315E+02 -.460E+02 -.119E+03   -.323E+02 0.432E+02 0.121E+03   0.848E+00 0.279E+01 -.199E+01   -.748E-03 -.431E-02 0.371E-02
   0.322E+02 -.101E+03 0.112E+03   -.332E+02 0.104E+03 -.114E+03   0.951E+00 -.290E+01 0.183E+01   -.420E-02 0.651E-02 -.853E-02
   0.494E+02 -.393E+02 0.125E+03   -.507E+02 0.367E+02 -.127E+03   0.130E+01 0.263E+01 0.201E+01   -.320E-02 -.499E-02 -.822E-02
 -----------------------------------------------------------------------------------------------
   0.456E+03 0.235E+00 -.850E+00   -.128E-12 0.362E-12 0.398E-12   -.456E+03 -.636E-01 0.957E+00   0.914E-01 -.149E-01 -.983E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.000485      0.001531      0.023813
      0.00000     12.39458      3.05075        -0.000329      0.012757     -0.026086
      1.93346     10.46111      5.78509        -0.001075     -0.012321     -0.036542
      1.93346     12.39458      1.68358        -0.001135      0.016169      0.031400
      0.03312     18.23503      4.40580        -0.007298      0.020195      0.038843
      0.02379      4.62382      3.06163         0.005729     -0.014235     -0.050050
      1.96498     18.24798      5.79683         0.015097     -0.018279     -0.009478
      1.95696      4.61178      1.67027         0.010592      0.006788      0.014720
     -0.00903      6.59684      4.40448         0.007949     -0.004815      0.021088
     -0.00227     16.26315      3.06364         0.009615     -0.024116     -0.026763
      1.92631      6.59106      5.79463         0.017375     -0.022509     -0.007943
      1.93029     16.26502      1.66938         0.021017      0.010883      0.017960
      0.00000     14.32804      4.41792        -0.002415     -0.044304      0.040772
      0.00000      8.52765      3.05075        -0.008027      0.084510     -0.059776
      1.93346     14.32804      5.78509        -0.001609     -0.033431     -0.054131
      1.93346      8.52765      1.68358        -0.001654      0.057666      0.056820
      0.00000     10.46111      9.88659        -0.002079     -0.013403      0.026028
      0.00000     12.39458      8.51942        -0.000354      0.010475     -0.021980
      1.93346     10.46111     11.25376        -0.000726     -0.015867     -0.027101
      1.93346     12.39458      7.15225        -0.000537      0.016218      0.033792
      0.02743     18.22840      9.87814        -0.010027      0.020875      0.023025
      0.03303      4.61762      8.52466        -0.004587     -0.006735     -0.002365
      1.96096     18.23721     11.26644         0.004040     -0.024668     -0.035301
      1.96582      4.60935      7.13676        -0.006890      0.008718      0.000849
     -0.00052      6.59219      9.87059         0.001345     -0.015613      0.022308
     -0.00447     16.25845      8.52952         0.015111      0.012645     -0.011864
      1.93116      6.58978     11.26637         0.012871     -0.007624     -0.014597
      1.93139     16.26552      7.13887         0.006816      0.018539      0.013530
      0.00000     14.32804      9.88659        -0.004725     -0.068364      0.050419
      0.00000      8.52765      8.51942         0.002405      0.054371     -0.051696
      1.93346     14.32804     11.25376        -0.004045     -0.043618     -0.040289
      1.93346      8.52765      7.15225        -0.005423      0.039502      0.039437
      0.00000     10.46111     15.35526        -0.000451     -0.010178      0.033268
      0.00000     12.39458     13.98809        -0.000736      0.017880     -0.030289
      1.93346     10.46111      0.31642        -0.003061     -0.004546     -0.037967
      1.93346     12.39458     12.62092        -0.001709      0.010265      0.034978
      0.03200     18.24096     15.34749        -0.009190     -0.039247      0.030535
      0.02928      4.62315     13.99349        -0.004612      0.016521     -0.027307
      1.96733     18.24541      0.32859        -0.006984     -0.032055     -0.049380
      1.96514      4.61030     12.60793        -0.003303      0.025234      0.029348
     -0.00555      6.59606     15.34497         0.006018     -0.038436      0.018920
     -0.00609     16.26381     14.00297         0.013246      0.011633     -0.013003
      1.92948      6.59349      0.32957         0.009619     -0.035260     -0.017901
      1.92898     16.26069     12.61324         0.011109      0.022813     -0.005688
      0.00000     14.32804     15.35526        -0.008039     -0.054523      0.059199
      0.00000      8.52765     13.98809        -0.008610      0.067959     -0.049767
      1.93346     14.32804      0.31642        -0.005387     -0.031603     -0.062556
      1.93346      8.52765     12.62092        -0.003488      0.023830      0.056696
      3.86693     10.46111      4.41792        -0.002261     -0.003520      0.032020
      3.86693     12.39458      3.05075        -0.000162      0.012696     -0.031094
      5.80039     10.46111      5.78509        -0.000196     -0.011037     -0.035939
      5.80039     12.39458      1.68358        -0.000765      0.016780      0.034374
      3.89987     18.24221      4.40476        -0.016702     -0.030620      0.025470
      3.89215      4.60510      3.05815        -0.007010      0.020127      0.008473
      5.83224     18.24495      5.79251        -0.031724     -0.026378     -0.023303
      5.82588      4.60453      1.67040        -0.015016      0.037074      0.044518
      3.85933      6.58979      4.39942         0.005238     -0.037559      0.031555
      3.86433     16.26149      3.06171         0.005088      0.040520     -0.013232
      5.79272      6.59256      5.79654        -0.012153     -0.021201     -0.020457
      5.79921     16.26556      1.66918        -0.010929      0.006193      0.025123
      3.86693     14.32804      4.41792        -0.002151     -0.041947      0.047023
      3.86693      8.52765      3.05075        -0.005056      0.056012     -0.061058
      5.80039     14.32804      5.78509        -0.003746     -0.034855     -0.055834
      5.80039      8.52765      1.68358        -0.005653      0.040982      0.054909
      3.86693     10.46111      9.88659        -0.001400     -0.013743      0.030168
      3.86693     12.39458      8.51942        -0.001845      0.013697     -0.028657
      5.80039     10.46111     11.25376        -0.000646     -0.014672     -0.027166
      5.80039     12.39458      7.15225        -0.000141      0.017029      0.034360
      3.89509     18.24245      9.87423        -0.026432     -0.021142      0.034439
      3.89825      4.61497      8.52752         0.000328      0.015366     -0.013493
      5.82604     18.24285     11.26432         0.001248     -0.040744     -0.034703
      5.83071      4.61445      7.14065        -0.015086      0.035989      0.022830
      3.86322      6.59275      9.87194         0.007272     -0.028491      0.014595
      3.86467     16.26308      8.53281         0.006728      0.024321     -0.027628
      5.79873      6.59265     11.26204        -0.003860     -0.003966     -0.010055
      5.79771     16.26701      7.13635        -0.005349     -0.006946      0.024804
      3.86693     14.32804      9.88659        -0.000010     -0.047934      0.054318
      3.86693      8.52765      8.51942        -0.004274      0.050330     -0.054773
      5.80039     14.32804     11.25376        -0.004842     -0.039378     -0.044459
      5.80039      8.52765      7.15225        -0.009515      0.052057      0.049308
      3.86693     10.46111     15.35526         0.000126     -0.012424      0.039677
      3.86693     12.39458     13.98809        -0.000453      0.017342     -0.034969
      5.80039     10.46111      0.31642        -0.000728     -0.007307     -0.042440
      5.80039     12.39458     12.62092         0.000082      0.013324      0.038143
      3.90024     18.24438     15.34261        -0.030689     -0.040433      0.039020
      3.89857      4.61427     13.99784        -0.018250      0.031057     -0.024879
      5.83100     18.24446      0.32720         0.001849     -0.048307     -0.060415
      5.82858      4.61770     12.60650         0.012804      0.017147      0.036907
      3.86389      6.59299     15.34258        -0.002719     -0.036369      0.028193
      3.86413     16.26393     14.00364        -0.002256      0.012690     -0.021664
      5.79465      6.58718      0.33488         0.008154      0.004394     -0.042219
      5.79479     16.26513     12.60751         0.002081      0.006594      0.016909
      3.86693     14.32804     15.35526        -0.001118     -0.047981      0.069521
      3.86693      8.52765     13.98809        -0.000989      0.052149     -0.056576
      5.80039     14.32804      0.31642         0.002373     -0.035044     -0.060500
      5.80039      8.52765     12.62092         0.000031      0.032298      0.050115
      7.33491     24.93879      8.61836        -0.111507      0.008026      0.027797
      0.10840      3.33568      4.15401         0.012634     -0.075969     -0.028764
      2.03852      3.31255      0.58820         0.004992     -0.007159      0.022333
      0.10824      3.31903      9.60860         0.014476     -0.011495     -0.018519
      2.03920      3.30551      6.05897         0.032141      0.022817      0.051360
      0.10417      3.32285     15.07282        -0.000457     -0.041451      0.006800
      2.04163      3.30775     11.53168        -0.014086     -0.022409     -0.030002
      3.97683      3.30507      4.14114         0.032903      0.022965     -0.059752
      5.90185      3.30619      0.59030        -0.001406     -0.015865     -0.030758
      3.97880      3.31093      9.60390        -0.006019     -0.011298      0.003794
      5.89733      3.31174      6.06462         0.047676     -0.000920     -0.009722
      3.98031      3.31043     15.07487         0.003906     -0.010151     -0.005331
      5.90242      3.31176     11.53492        -0.004156     -0.017462     -0.051371
      0.10801     19.52668      3.31565        -0.011938      0.059970     -0.001278
      2.04153     19.54983      6.87646        -0.015283     -0.008946     -0.010742
      0.10342     19.52739      8.79507        -0.001669      0.036740      0.006806
      2.03711     19.53999     12.34319        -0.019643      0.025276      0.026784
      0.10116     19.53786     14.26411         0.002929      0.035281     -0.023313
      2.03917     19.54602      1.40633        -0.006370      0.026303      0.025317
      3.98126     19.54399      3.32591        -0.008485      0.015596      0.002341
      5.89171     19.54859      6.86812         0.040673      0.013710      0.023372
      3.97730     19.54560      8.79644         0.018439      0.001489      0.024594
      5.90325     19.54752     12.33824        -0.017816      0.024254      0.042821
      3.97384     19.54349     14.26138         0.001359      0.022929     -0.015420
      5.89993     19.54720      1.40038         0.005934      0.040440      0.062059
      7.07611      3.24858      4.79177        -0.026673     -0.003424      0.047549
      1.27953      3.23827     -0.06097        -0.021171     -0.001723     -0.023520
      7.07985      3.24634     10.25309        -0.017196     -0.016206      0.034061
      1.27713      3.23866      5.41175        -0.010155     -0.001394     -0.031781
      7.07296      3.24610     15.71434         0.012668     -0.019550      0.031480
      1.28222      3.23470     10.88082         0.015928      0.001401      0.011012
      3.21738      3.22522      4.78793        -0.050363     -0.004404      0.040239
      5.14391      3.23867     -0.06426         0.022538     -0.010543      0.013395
      3.21650      3.23040     10.24821        -0.000848     -0.002342      0.016904
      5.14221      3.25015      5.40882        -0.025061     -0.032213     -0.022737
      3.21968      3.23161     15.72143        -0.020077      0.000980      0.016062
      5.14380      3.23834     10.88294         0.027684     -0.002260      0.010222
      7.07502     19.60893      2.67571         0.012975     -0.001476     -0.011709
      1.28072     19.62270      7.52538         0.007117     -0.002872     -0.005927
      7.07032     19.60862      8.15722         0.008966      0.007755     -0.034026
      1.27443     19.61871     12.98951         0.022648     -0.006964     -0.007428
      7.07200     19.60692     13.61806         0.014909      0.020171     -0.014904
      1.27560     19.61547      2.05369         0.027064     -0.001083      0.000155
      3.21659     19.62622      2.68439        -0.008364     -0.001032     -0.023556
      5.13271     19.60782      7.52100         0.018117      0.017568      0.009511
      3.21794     19.62940      8.14918        -0.038205     -0.004995     -0.017730
      5.14305     19.62159     12.98909         0.027884      0.001173     -0.017829
      3.21096     19.61683     13.61536         0.003251      0.001909     -0.010691
      5.14204     19.61488      2.05426         0.015493      0.011585     -0.004113
      6.66649     27.02626     10.39093         0.026571      0.030867     -0.022202
      5.47122     26.20992     11.42634        -0.023226      0.003075     -0.021701
      7.20442     26.15657     11.84924        -0.027734     -0.008371      0.028277
      7.02525     23.51596     11.74930        -0.033510      0.007062      0.026290
      5.30109     23.74341     11.34408        -0.021050     -0.004202     -0.021305
      6.36477     22.84136     10.23821         0.021877     -0.024772     -0.008820
      6.39221     27.15518      7.16171         0.036707      0.054111      0.023873
      6.52715     26.40197      5.55479        -0.012624     -0.016240     -0.048000
      4.95651     26.43200      6.40063        -0.036564     -0.007815      0.017093
      4.79154     23.92091      6.31934        -0.021815      0.009168      0.015759
      6.35639     23.80132      5.46940        -0.011102      0.019752     -0.049636
      6.11824     22.96884      7.02379         0.029098     -0.062229      0.013732
      0.46305     26.15430      8.58984         0.059060      0.052625     -0.006714
      0.29521     23.62480      8.50216         0.053723     -0.063582     -0.014890
      6.64291     24.92862     10.20440         0.039419      0.018533     -0.051674
      6.36969     25.05137      7.18953         0.010228      0.016885     -0.070062
      6.48960     26.13085     11.00180         0.018767     -0.022084      0.044976
      6.31983     23.70624     10.91459         0.021748     -0.014903      0.042351
      6.04600     26.31342      6.54812         0.004095     -0.044569      0.026847
      5.88721     23.88745      6.46865        -0.012269      0.027555      0.020772
 -----------------------------------------------------------------------------------
    total drift:                               -0.019884      0.156415      0.096555


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7186570798 eV

  energy  without entropy=     -902.8087342796  energy(sigma->0) =     -902.74868281
 
 d Force = 0.2281044E-02[ 0.291E-03, 0.427E-02]  d Energy = 0.2272707E-02 0.834E-05
 d Force =-0.2146955E+02[-0.214E+02,-0.215E+02]  d Ewald  =-0.2146960E+02 0.500E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  106(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2220792E-02  (-0.7678944E-01)
 number of electron     595.9999958 magnetization 
 augmentation part       -4.7158962 magnetization 

  free energy =  -0.902720879100E+03  energy without entropy=  -0.902810847316E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  106(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1554158E-02  (-0.1778354E-02)
 number of electron     595.9999958 magnetization 
 augmentation part       -4.7174153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0724
  1.0724

  free energy =  -0.902722433259E+03  energy without entropy=  -0.902812254141E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  106(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.7933276E-04  (-0.4091227E-04)
 number of electron     595.9999958 magnetization 
 augmentation part       -4.7176004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6255
  1.0051  2.2459

  free energy =  -0.902722353926E+03  energy without entropy=  -0.902812893999E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  106(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.3857129E-04  (-0.3029580E-04)
 number of electron     595.9999958 magnetization 
 augmentation part       -4.7184322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2658
  2.3938  0.9983  0.4052

  free energy =  -0.902722392497E+03  energy without entropy=  -0.902810008901E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  106(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.4909075E-04  (-0.1605391E-04)
 number of electron     595.9999958 magnetization 
 augmentation part       -4.7173928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1394
  2.4431  0.8891  0.8891  0.3364

  free energy =  -0.902722343406E+03  energy without entropy=  -0.902812850324E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  106(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.1094464E-05  (-0.2264577E-05)
 number of electron     595.9999958 magnetization 
 augmentation part       -4.7173928 magnetization 

  free energy =  -0.902722342312E+03  energy without entropy=  -0.902812401468E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6388       2 -87.6391       3 -87.6410       4 -87.6417       5 -88.0220
       6 -88.0228       7 -88.0280       8 -88.0269       9 -87.6216      10 -87.6254
      11 -87.6283      12 -87.6257      13 -87.6473      14 -87.6448      15 -87.6505
      16 -87.6490      17 -87.6413      18 -87.6401      19 -87.6429      20 -87.6424
      21 -88.0123      22 -88.0199      23 -88.0196      24 -88.0208      25 -87.6257
      26 -87.6203      27 -87.6259      28 -87.6279      29 -87.6476      30 -87.6485
      31 -87.6512      32 -87.6513      33 -87.6397      34 -87.6397      35 -87.6420
      36 -87.6418      37 -88.0136      38 -88.0104      39 -88.0183      40 -88.0200
      41 -87.6231      42 -87.6235      43 -87.6253      44 -87.6231      45 -87.6458
      46 -87.6476      47 -87.6497      48 -87.6532      49 -87.6420      50 -87.6413
      51 -87.6419      52 -87.6418      53 -88.0214      54 -88.0309      55 -88.0161
      56 -88.0253      57 -87.6283      58 -87.6237      59 -87.6257      60 -87.6276
      61 -87.6486      62 -87.6486      63 -87.6501      64 -87.6509      65 -87.6429
      66 -87.6432      67 -87.6418      68 -87.6428      69 -88.0260      70 -88.0201
      71 -88.0180      72 -88.0144      73 -87.6231      74 -87.6268      75 -87.6248
      76 -87.6263      77 -87.6522      78 -87.6490      79 -87.6519      80 -87.6511
      81 -87.6433      82 -87.6433      83 -87.6431      84 -87.6420      85 -88.0213
      86 -88.0250      87 -88.0142      88 -88.0117      89 -87.6266      90 -87.6227
      91 -87.6291      92 -87.6260      93 -87.6491      94 -87.6522      95 -87.6496
      96 -87.6517      97 -86.2227      98 -74.8331      99 -74.8210     100 -74.8262
     101 -74.8054     102 -74.8170     103 -74.8161     104 -74.8362     105 -74.8153
     106 -74.8299     107 -74.8138     108 -74.8398     109 -74.8137     110 -74.8252
     111 -74.8131     112 -74.8223     113 -74.8173     114 -74.8142     115 -74.8043
     116 -74.8352     117 -74.8085     118 -74.8343     119 -74.8211     120 -74.8251
     121 -74.8125     122 -38.2203     123 -38.2069     124 -38.2267     125 -38.1771
     126 -38.2117     127 -38.2010     128 -38.2164     129 -38.1899     130 -38.2254
     131 -38.1875     132 -38.2247     133 -38.2002     134 -38.2104     135 -38.1890
     136 -38.2291     137 -38.2027     138 -38.2055     139 -38.1778     140 -38.2249
     141 -38.1893     142 -38.2170     143 -38.1987     144 -38.2040     145 -38.1881
     146 -35.0078     147 -34.7525     148 -34.6841     149 -34.6755     150 -34.7494
     151 -34.9939     152 -35.0049     153 -34.7048     154 -34.7441     155 -34.7336
     156 -34.6961     157 -34.9964     158 -33.4637     159 -33.4583     160 -66.0023
     161 -66.0092     162 -52.1126     163 -52.1094     164 -52.1034     165 -52.0974
 
 
 
 E-fermi :   2.2547     XC(G=0):  -6.8082     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5093      2.00000
      2     -19.5050      2.00000
      3     -19.4820      2.00000
      4     -19.4772      2.00000
      5     -19.4749      2.00000
      6     -19.4723      2.00000
      7     -19.0339      2.00000
      8     -19.0292      2.00000
      9     -19.0271      2.00000
     10     -19.0253      2.00000
     11     -19.0243      2.00000
     12     -19.0155      2.00000
     13     -19.0134      2.00000
     14     -19.0114      2.00000
     15     -19.0088      2.00000
     16     -19.0051      2.00000
     17     -19.0046      2.00000
     18     -19.0018      2.00000
     19     -18.6085      2.00000
     20     -18.6031      2.00000
     21     -18.6025      2.00000
     22     -18.6017      2.00000
     23     -18.5648      2.00000
     24     -18.5615      2.00000
     25     -15.4312      2.00000
     26     -15.1995      2.00000
     27     -10.5394      2.00000
     28     -10.4829      2.00000
     29     -10.2414      2.00000
     30      -9.9110      2.00000
     31      -9.7720      2.00000
     32      -9.7710      2.00000
     33      -9.4621      2.00000
     34      -9.4595      2.00000
     35      -9.4420      2.00000
     36      -9.0383      2.00000
     37      -9.0349      2.00000
     38      -8.9246      2.00000
     39      -8.7572      2.00000
     40      -8.6169      2.00000
     41      -8.6138      2.00000
     42      -8.4012      2.00000
     43      -8.4005      2.00000
     44      -8.3533      2.00000
     45      -8.2854      2.00000
     46      -8.2848      2.00000
     47      -8.2670      2.00000
     48      -8.2633      2.00000
     49      -8.1311      2.00000
     50      -8.1275      2.00000
     51      -8.1242      2.00000
     52      -8.1215      2.00000
     53      -8.1124      2.00000
     54      -8.1114      2.00000
     55      -8.1067      2.00000
     56      -8.0528      2.00000
     57      -8.0419      2.00000
     58      -8.0353      2.00000
     59      -8.0285      2.00000
     60      -8.0240      2.00000
     61      -8.0222      2.00000
     62      -8.0214      2.00000
     63      -8.0186      2.00000
     64      -7.8187      2.00000
     65      -7.8140      2.00000
     66      -7.8117      2.00000
     67      -7.8092      2.00000
     68      -7.7931      2.00000
     69      -7.7819      2.00000
     70      -7.6802      2.00000
     71      -7.4403      2.00000
     72      -7.4333      2.00000
     73      -7.4038      2.00000
     74      -7.4020      2.00000
     75      -7.4005      2.00000
     76      -7.3988      2.00000
     77      -7.2015      2.00000
     78      -7.1936      2.00000
     79      -7.1900      2.00000
     80      -7.1836      2.00000
     81      -7.0035      2.00000
     82      -7.0020      2.00000
     83      -6.9725      2.00000
     84      -6.8856      2.00000
     85      -6.8829      2.00000
     86      -6.7815      2.00000
     87      -6.7804      2.00000
     88      -6.7801      2.00000
     89      -6.7796      2.00000
     90      -6.4460      2.00000
     91      -6.1891      2.00000
     92      -6.1809      2.00000
     93      -6.1650      2.00000
     94      -6.1618      2.00000
     95      -6.1312      2.00000
     96      -6.1022      2.00000
     97      -6.0988      2.00000
     98      -6.0595      2.00000
     99      -6.0501      2.00000
    100      -6.0496      2.00000
    101      -6.0450      2.00000
    102      -6.0449      2.00000
    103      -5.6946      2.00000
    104      -5.4816      2.00000
    105      -5.4701      2.00000
    106      -5.4301      2.00000
    107      -5.4231      2.00000
    108      -5.3867      2.00000
    109      -5.3863      2.00000
    110      -5.3826      2.00000
    111      -5.3822      2.00000
    112      -5.1191      2.00000
    113      -5.1189      2.00000
    114      -5.1185      2.00000
    115      -5.1183      2.00000
    116      -5.0858      2.00000
    117      -5.0138      2.00000
    118      -5.0129      2.00000
    119      -4.8647      2.00000
    120      -4.8616      2.00000
    121      -4.8601      2.00000
    122      -4.8534      2.00000
    123      -4.6905      2.00000
    124      -4.6892      2.00000
    125      -4.6821      2.00000
    126      -4.6803      2.00000
    127      -4.6663      2.00000
    128      -4.6610      2.00000
    129      -4.6601      2.00000
    130      -4.6527      2.00000
    131      -4.6516      2.00000
    132      -4.5105      2.00000
    133      -4.3890      2.00000
    134      -4.3835      2.00000
    135      -4.3466      2.00000
    136      -4.3450      2.00000
    137      -4.2863      2.00000
    138      -4.1540      2.00000
    139      -4.1521      2.00000
    140      -4.0817      2.00000
    141      -4.0806      2.00000
    142      -4.0632      2.00000
    143      -4.0062      2.00000
    144      -3.9964      2.00000
    145      -3.8764      2.00000
    146      -3.7338      2.00000
    147      -3.7321      2.00000
    148      -3.5947      2.00000
    149      -3.5942      2.00000
    150      -3.4087      2.00000
    151      -3.4069      2.00000
    152      -3.3997      2.00000
    153      -3.3972      2.00000
    154      -3.3929      2.00000
    155      -3.3903      2.00000
    156      -3.3876      2.00000
    157      -3.3636      2.00000
    158      -3.3551      2.00000
    159      -3.3493      2.00000
    160      -3.3466      2.00000
    161      -3.3437      2.00000
    162      -3.3278      2.00000
    163      -3.0898      2.00000
    164      -3.0883      2.00000
    165      -3.0471      2.00000
    166      -2.9194      2.00000
    167      -2.9173      2.00000
    168      -2.8456      2.00000
    169      -2.8403      2.00000
    170      -2.8378      2.00000
    171      -2.8336      2.00000
    172      -2.6839      2.00000
    173      -2.6814      2.00000
    174      -2.6778      2.00000
    175      -2.6737      2.00000
    176      -2.6507      2.00000
    177      -2.5776      2.00000
    178      -2.5223      2.00000
    179      -2.5049      2.00000
    180      -2.5038      2.00000
    181      -2.4507      2.00000
    182      -2.4418      2.00000
    183      -2.4406      2.00000
    184      -2.4380      2.00000
    185      -2.4320      2.00000
    186      -2.4305      2.00000
    187      -2.4295      2.00000
    188      -2.4284      2.00000
    189      -2.4251      2.00000
    190      -2.4239      2.00000
    191      -2.4057      2.00000
    192      -2.3312      2.00000
    193      -2.3301      2.00000
    194      -2.3246      2.00000
    195      -2.3240      2.00000
    196      -2.3097      2.00000
    197      -2.1094      2.00000
    198      -2.1085      2.00000
    199      -2.0900      2.00000
    200      -2.0895      2.00000
    201      -2.0668      2.00000
    202      -2.0484      2.00000
    203      -1.9742      2.00000
    204      -1.9727      2.00000
    205      -1.9720      2.00000
    206      -1.9706      2.00000
    207      -1.9239      2.00000
    208      -1.8627      2.00000
    209      -1.8623      2.00000
    210      -1.8610      2.00000
    211      -1.8601      2.00000
    212      -1.7805      2.00000
    213      -1.7788      2.00000
    214      -1.6711      2.00000
    215      -1.6700      2.00000
    216      -1.6386      2.00000
    217      -1.6014      2.00000
    218      -1.4614      2.00000
    219      -1.4582      2.00000
    220      -1.4564      2.00000
    221      -1.3806      2.00000
    222      -1.2919      2.00000
    223      -1.2900      2.00000
    224      -1.2877      2.00000
    225      -1.2593      2.00000
    226      -1.2587      2.00000
    227      -1.2212      2.00000
    228      -1.1049      2.00000
    229      -1.1032      2.00000
    230      -1.1017      2.00000
    231      -1.0999      2.00000
    232      -1.0715      2.00000
    233      -1.0704      2.00000
    234      -1.0514      2.00000
    235      -1.0511      2.00000
    236      -1.0499      2.00000
    237      -1.0491      2.00000
    238      -0.9212      2.00000
    239      -0.9186      2.00000
    240      -0.9012      2.00000
    241      -0.8930      2.00000
    242      -0.8918      2.00000
    243      -0.8855      2.00000
    244      -0.8032      2.00000
    245      -0.8025      2.00000
    246      -0.6103      2.00000
    247      -0.5982      2.00000
    248      -0.5113      2.00000
    249      -0.5100      2.00000
    250      -0.4660      2.00000
    251      -0.4651      2.00000
    252      -0.4506      2.00000
    253      -0.4489      2.00000
    254      -0.4479      2.00000
    255      -0.4471      2.00000
    256      -0.4364      2.00000
    257      -0.3532      2.00000
    258      -0.3498      2.00000
    259      -0.2996      2.00000
    260      -0.2988      2.00000
    261      -0.2414      2.00000
    262      -0.2413      2.00000
    263      -0.2386      2.00000
    264      -0.2380      2.00000
    265      -0.1079      2.00000
    266      -0.1059      2.00000
    267      -0.0241      2.00000
    268       0.0150      2.00000
    269       0.0185      2.00000
    270       0.0795      2.00000
    271       0.1127      2.00000
    272       0.1133      2.00000
    273       0.1163      2.00000
    274       0.1177      2.00000
    275       0.1568      2.00000
    276       0.1575      2.00000
    277       0.2644      2.00000
    278       0.2665      2.00000
    279       0.3515      2.00000
    280       0.3517      2.00000
    281       0.4252      2.00000
    282       0.4265      2.00000
    283       0.4960      2.00000
    284       0.4970      2.00000
    285       0.5052      2.00000
    286       0.5056      2.00000
    287       0.5739      2.00000
    288       0.6880      2.00000
    289       0.7803      2.00000
    290       0.7818      2.00000
    291       0.7909      2.00000
    292       0.7926      2.00000
    293       0.8948      2.00000
    294       1.0132      2.00000
    295       1.3066      2.00000
    296       1.4337      2.00000
    297       1.7011      2.00064
    298       2.0860      2.00084
    299       2.3122      0.53559
    300       2.4477     -0.04219
    301       2.4487     -0.04344
    302       2.5303     -0.06511
    303       2.5317     -0.06464
    304       2.5325     -0.06434
    305       2.5337     -0.06392
    306       2.5911     -0.03869
    307       2.8136     -0.00056
    308       2.8933     -0.00006
    309       2.8941     -0.00006
    310       3.0030     -0.00000
    311       3.0987     -0.00000
    312       3.0994     -0.00000
    313       3.1945     -0.00000
    314       3.1977     -0.00000
    315       3.2052     -0.00000
    316       3.2059     -0.00000
    317       3.2823     -0.00000
    318       3.2829     -0.00000
    319       3.2850     -0.00000
    320       3.2865     -0.00000
    321       3.2897     -0.00000
    322       3.3484     -0.00000
    323       3.3516     -0.00000
    324       3.3765     -0.00000
    325       3.3767     -0.00000
    326       3.4116     -0.00000
    327       3.4124     -0.00000
    328       3.4825     -0.00000
    329       3.4862     -0.00000
    330       3.4881     -0.00000
    331       3.4890     -0.00000
    332       3.4904     -0.00000
    333       3.4929     -0.00000
    334       3.5581     -0.00000
    335       3.5594     -0.00000
    336       3.5605     -0.00000
    337       3.5617     -0.00000
    338       3.6361     -0.00000
    339       3.6381     -0.00000
    340       3.6407     -0.00000
    341       3.6428     -0.00000
    342       3.8930     -0.00000
    343       3.8944     -0.00000
    344       4.0131     -0.00000
    345       4.0395     -0.00000
    346       4.0410     -0.00000
    347       4.0422     -0.00000
    348       4.0442     -0.00000
    349       4.1324     -0.00000
    350       4.1365     -0.00000
    351       4.1371     -0.00000
    352       4.1402     -0.00000
    353       4.1410     -0.00000
    354       4.1699     -0.00000
    355       4.3660     -0.00000
    356       4.3665     -0.00000
    357       4.3672     -0.00000
    358       4.3682     -0.00000
    359       4.3746     -0.00000
    360       4.3931     -0.00000
    361       4.4320     -0.00000
    362       4.4330     -0.00000
    363       4.4670     -0.00000
    364       4.4697     -0.00000
    365       4.5294     -0.00000
    366       4.5988     -0.00000
    367       4.7351     -0.00000
    368       4.7365     -0.00000
    369       4.7576     -0.00000
    370       4.7659     -0.00000
    371       4.8128     -0.00000
    372       4.8382     -0.00000
    373       4.8384     -0.00000
    374       4.9175     -0.00000
    375       4.9500     -0.00000
    376       4.9511     -0.00000
    377       4.9539     -0.00000
    378       4.9562     -0.00000
    379       4.9839     -0.00000
    380       4.9849     -0.00000
    381       5.0538     -0.00000
    382       5.0543     -0.00000
    383       5.0817     -0.00000
    384       5.0840     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3677      2.00000
      2     -19.3650      2.00000
      3     -19.3616      2.00000
      4     -19.3556      2.00000
      5     -19.3468      2.00000
      6     -19.3430      2.00000
      7     -19.3407      2.00000
      8     -19.3403      2.00000
      9     -19.3385      2.00000
     10     -19.3345      2.00000
     11     -19.3341      2.00000
     12     -19.3275      2.00000
     13     -18.7235      2.00000
     14     -18.7201      2.00000
     15     -18.7185      2.00000
     16     -18.7175      2.00000
     17     -18.7167      2.00000
     18     -18.7164      2.00000
     19     -18.7144      2.00000
     20     -18.7128      2.00000
     21     -18.6926      2.00000
     22     -18.6917      2.00000
     23     -18.6896      2.00000
     24     -18.6881      2.00000
     25     -15.4312      2.00000
     26     -15.1995      2.00000
     27     -10.5394      2.00000
     28     -10.4829      2.00000
     29      -9.7142      2.00000
     30      -9.7134      2.00000
     31      -9.3962      2.00000
     32      -9.3934      2.00000
     33      -9.2742      2.00000
     34      -9.2734      2.00000
     35      -9.2729      2.00000
     36      -9.2720      2.00000
     37      -8.9932      2.00000
     38      -8.9901      2.00000
     39      -8.9890      2.00000
     40      -8.9867      2.00000
     41      -8.9549      2.00000
     42      -8.9517      2.00000
     43      -8.7573      2.00000
     44      -8.6339      2.00000
     45      -8.6321      2.00000
     46      -8.6302      2.00000
     47      -8.6268      2.00000
     48      -8.4776      2.00000
     49      -8.4727      2.00000
     50      -8.2817      2.00000
     51      -8.2801      2.00000
     52      -8.2793      2.00000
     53      -8.2765      2.00000
     54      -8.1068      2.00000
     55      -8.0180      2.00000
     56      -8.0177      2.00000
     57      -8.0171      2.00000
     58      -8.0165      2.00000
     59      -7.9631      2.00000
     60      -7.9594      2.00000
     61      -7.9589      2.00000
     62      -7.9581      2.00000
     63      -7.9306      2.00000
     64      -7.9250      2.00000
     65      -7.6939      2.00000
     66      -7.6929      2.00000
     67      -7.6924      2.00000
     68      -7.6913      2.00000
     69      -7.6514      2.00000
     70      -7.6497      2.00000
     71      -7.6479      2.00000
     72      -7.6471      2.00000
     73      -7.2817      2.00000
     74      -7.2783      2.00000
     75      -7.2765      2.00000
     76      -7.2727      2.00000
     77      -7.2559      2.00000
     78      -7.2502      2.00000
     79      -7.2305      2.00000
     80      -7.2279      2.00000
     81      -7.2265      2.00000
     82      -7.2254      2.00000
     83      -7.2209      2.00000
     84      -7.2188      2.00000
     85      -7.2183      2.00000
     86      -7.2152      2.00000
     87      -6.5405      2.00000
     88      -6.5400      2.00000
     89      -6.5218      2.00000
     90      -6.5172      2.00000
     91      -6.1017      2.00000
     92      -6.1011      2.00000
     93      -6.0998      2.00000
     94      -6.0985      2.00000
     95      -6.0961      2.00000
     96      -6.0949      2.00000
     97      -6.0589      2.00000
     98      -6.0061      2.00000
     99      -6.0054      2.00000
    100      -6.0029      2.00000
    101      -6.0008      2.00000
    102      -5.9193      2.00000
    103      -5.9170      2.00000
    104      -5.4824      2.00000
    105      -5.4808      2.00000
    106      -5.3260      2.00000
    107      -5.3223      2.00000
    108      -5.3165      2.00000
    109      -5.3124      2.00000
    110      -4.9915      2.00000
    111      -4.9913      2.00000
    112      -4.9899      2.00000
    113      -4.9886      2.00000
    114      -4.8486      2.00000
    115      -4.8417      2.00000
    116      -4.8059      2.00000
    117      -4.8052      2.00000
    118      -4.8042      2.00000
    119      -4.8033      2.00000
    120      -4.6661      2.00000
    121      -4.5480      2.00000
    122      -4.5474      2.00000
    123      -4.5468      2.00000
    124      -4.5458      2.00000
    125      -4.3301      2.00000
    126      -4.3293      2.00000
    127      -4.3280      2.00000
    128      -4.3272      2.00000
    129      -4.2870      2.00000
    130      -4.2859      2.00000
    131      -4.2773      2.00000
    132      -4.2400      2.00000
    133      -4.2383      2.00000
    134      -4.2374      2.00000
    135      -4.2342      2.00000
    136      -4.0662      2.00000
    137      -3.9965      2.00000
    138      -3.9295      2.00000
    139      -3.9266      2.00000
    140      -3.9256      2.00000
    141      -3.9241      2.00000
    142      -3.8773      2.00000
    143      -3.6384      2.00000
    144      -3.6338      2.00000
    145      -3.5582      2.00000
    146      -3.5572      2.00000
    147      -3.5527      2.00000
    148      -3.5509      2.00000
    149      -3.2918      2.00000
    150      -3.2900      2.00000
    151      -3.2888      2.00000
    152      -3.2867      2.00000
    153      -3.2090      2.00000
    154      -3.2007      2.00000
    155      -3.1880      2.00000
    156      -3.1792      2.00000
    157      -3.0923      2.00000
    158      -3.0904      2.00000
    159      -3.0855      2.00000
    160      -3.0848      2.00000
    161      -3.0419      2.00000
    162      -2.9969      2.00000
    163      -2.9958      2.00000
    164      -2.9925      2.00000
    165      -2.9916      2.00000
    166      -2.9557      2.00000
    167      -2.9540      2.00000
    168      -2.9496      2.00000
    169      -2.9465      2.00000
    170      -2.8957      2.00000
    171      -2.8949      2.00000
    172      -2.8941      2.00000
    173      -2.8933      2.00000
    174      -2.8689      2.00000
    175      -2.8652      2.00000
    176      -2.7700      2.00000
    177      -2.7674      2.00000
    178      -2.7390      2.00000
    179      -2.7371      2.00000
    180      -2.6116      2.00000
    181      -2.6111      2.00000
    182      -2.4537      2.00000
    183      -2.4500      2.00000
    184      -2.4306      2.00000
    185      -2.4064      2.00000
    186      -2.3458      2.00000
    187      -2.3440      2.00000
    188      -2.3404      2.00000
    189      -2.3385      2.00000
    190      -2.3207      2.00000
    191      -2.3188      2.00000
    192      -2.3167      2.00000
    193      -2.3156      2.00000
    194      -2.1756      2.00000
    195      -2.1740      2.00000
    196      -2.1697      2.00000
    197      -2.1691      2.00000
    198      -2.1501      2.00000
    199      -2.1490      2.00000
    200      -2.1463      2.00000
    201      -2.1428      2.00000
    202      -2.1418      2.00000
    203      -2.1395      2.00000
    204      -2.1360      2.00000
    205      -2.1346      2.00000
    206      -2.0697      2.00000
    207      -2.0410      2.00000
    208      -2.0381      2.00000
    209      -1.9266      2.00000
    210      -1.9252      2.00000
    211      -1.9240      2.00000
    212      -1.8852      2.00000
    213      -1.8850      2.00000
    214      -1.8825      2.00000
    215      -1.8818      2.00000
    216      -1.7294      2.00000
    217      -1.7256      2.00000
    218      -1.7246      2.00000
    219      -1.7226      2.00000
    220      -1.6627      2.00000
    221      -1.6607      2.00000
    222      -1.6291      2.00000
    223      -1.6281      2.00000
    224      -1.6270      2.00000
    225      -1.6259      2.00000
    226      -1.6164      2.00000
    227      -1.6108      2.00000
    228      -1.5181      2.00000
    229      -1.5156      2.00000
    230      -1.5154      2.00000
    231      -1.5133      2.00000
    232      -1.4600      2.00000
    233      -1.3824      2.00000
    234      -1.3091      2.00000
    235      -1.3067      2.00000
    236      -1.2030      2.00000
    237      -1.2026      2.00000
    238      -1.2012      2.00000
    239      -1.2000      2.00000
    240      -1.1317      2.00000
    241      -1.1296      2.00000
    242      -1.0258      2.00000
    243      -1.0196      2.00000
    244      -1.0169      2.00000
    245      -1.0121      2.00000
    246      -0.9854      2.00000
    247      -0.9816      2.00000
    248      -0.9702      2.00000
    249      -0.9693      2.00000
    250      -0.9653      2.00000
    251      -0.9641      2.00000
    252      -0.8844      2.00000
    253      -0.6360      2.00000
    254      -0.6333      2.00000
    255      -0.5772      2.00000
    256      -0.5765      2.00000
    257      -0.5763      2.00000
    258      -0.5760      2.00000
    259      -0.5234      2.00000
    260      -0.5226      2.00000
    261      -0.5193      2.00000
    262      -0.5183      2.00000
    263      -0.5088      2.00000
    264      -0.5077      2.00000
    265      -0.5069      2.00000
    266      -0.5063      2.00000
    267      -0.3812      2.00000
    268      -0.3784      2.00000
    269      -0.2598      2.00000
    270      -0.2583      2.00000
    271      -0.2558      2.00000
    272      -0.2547      2.00000
    273      -0.1639      2.00000
    274      -0.1594      2.00000
    275      -0.0959      2.00000
    276      -0.0938      2.00000
    277      -0.0683      2.00000
    278      -0.0659      2.00000
    279       0.0230      2.00000
    280       0.0258      2.00000
    281       0.0269      2.00000
    282       0.0278      2.00000
    283       0.1030      2.00000
    284       0.1038      2.00000
    285       0.1055      2.00000
    286       0.1065      2.00000
    287       0.4287      2.00000
    288       0.4301      2.00000
    289       0.4308      2.00000
    290       0.4319      2.00000
    291       0.6017      2.00000
    292       0.6019      2.00000
    293       0.6030      2.00000
    294       0.6040      2.00000
    295       0.6491      2.00000
    296       0.6534      2.00000
    297       1.6964      2.00057
    298       2.0903      1.99113
    299       2.4975     -0.07088
    300       2.4992     -0.07091
    301       2.7602     -0.00205
    302       2.7632     -0.00192
    303       3.0187     -0.00000
    304       3.0212     -0.00000
    305       3.3155     -0.00000
    306       3.3192     -0.00000
    307       3.3195     -0.00000
    308       3.3203     -0.00000
    309       3.3216     -0.00000
    310       3.3226     -0.00000
    311       3.4217     -0.00000
    312       3.4223     -0.00000
    313       3.4235     -0.00000
    314       3.4239     -0.00000
    315       3.6490     -0.00000
    316       3.6524     -0.00000
    317       3.6647     -0.00000
    318       3.6678     -0.00000
    319       3.6701     -0.00000
    320       3.6715     -0.00000
    321       3.7011     -0.00000
    322       3.7018     -0.00000
    323       3.7098     -0.00000
    324       3.7123     -0.00000
    325       3.7827     -0.00000
    326       3.7829     -0.00000
    327       3.7846     -0.00000
    328       3.7864     -0.00000
    329       4.0682     -0.00000
    330       4.0697     -0.00000
    331       4.0709     -0.00000
    332       4.0711     -0.00000
    333       4.1172     -0.00000
    334       4.1178     -0.00000
    335       4.2099     -0.00000
    336       4.2116     -0.00000
    337       4.2210     -0.00000
    338       4.2228     -0.00000
    339       4.3999     -0.00000
    340       4.4027     -0.00000
    341       4.4041     -0.00000
    342       4.4065     -0.00000
    343       4.4978     -0.00000
    344       4.5000     -0.00000
    345       4.5006     -0.00000
    346       4.5016     -0.00000
    347       4.5027     -0.00000
    348       4.5032     -0.00000
    349       4.5513     -0.00000
    350       4.5521     -0.00000
    351       4.5526     -0.00000
    352       4.5540     -0.00000
    353       4.5957     -0.00000
    354       4.6066     -0.00000
    355       4.8294     -0.00000
    356       4.8314     -0.00000
    357       4.8349     -0.00000
    358       4.8358     -0.00000
    359       4.9550     -0.00000
    360       4.9591     -0.00000
    361       5.0008     -0.00000
    362       5.0010     -0.00000
    363       5.0016     -0.00000
    364       5.0023     -0.00000
    365       5.0072     -0.00000
    366       5.0107     -0.00000
    367       5.1327     -0.00000
    368       5.1348     -0.00000
    369       5.1399     -0.00000
    370       5.1419     -0.00000
    371       5.1562     -0.00000
    372       5.1623     -0.00000
    373       5.3219     -0.00000
    374       5.3317     -0.00000
    375       5.3558     -0.00000
    376       5.3576     -0.00000
    377       5.3600     -0.00000
    378       5.3613     -0.00000
    379       5.4194     -0.00000
    380       5.4198     -0.00000
    381       5.4204     -0.00000
    382       5.4232     -0.00000
    383       5.6516     -0.00000
    384       5.6531     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.861  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
  0.000   0.000   0.000   4.255  -0.000   0.000   7.934  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003   0.000   0.000   0.000  -0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.001  -0.003  -0.002   2.892   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23708.86783-33795.28575 24140.18856    53.71489   -60.10243   102.80780
  Hartree 30577.26906-24629.12408 29896.46526    35.87126   -51.35405    72.40837
  E(xc)   -2174.05989 -2177.46901 -2171.12480     0.06227    -0.04239     0.07899
  Local  -61708.61925 50917.12897-61376.85404   -87.50200   109.90583  -172.81697
  n-local  2963.93850  2972.56033  2983.03101     0.64276     0.34856     0.85964
  augment  -398.26534  -385.43941  -397.49971    -0.07070     0.07193    -0.10055
  Kinetic  6762.93869  6816.56205  6613.85770    -2.60565     0.91521    -3.16654
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.5793874    -18.7158915    -49.5850036      0.1128334     -0.2573280      0.0707370
  in kB       -2.4748287     -8.3017402    -21.9942404      0.0500491     -0.1141421      0.0313766
  external PRESSURE =     -10.9236031 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.139E-01 0.273E+02 0.167E+01   0.161E-01 -.272E+02 -.172E+01   -.273E-02 -.381E-01 0.749E-01   -.309E-04 -.112E-04 -.329E-04
   -.116E-01 -.163E+02 0.171E+01   0.117E-01 0.162E+02 -.166E+01   -.485E-03 0.572E-01 -.746E-01   -.240E-04 0.768E-04 0.178E-04
   -.334E-01 0.272E+02 0.156E+01   0.332E-01 -.272E+02 -.152E+01   -.938E-03 -.506E-01 -.723E-01   -.376E-04 0.206E-04 0.139E-04
   -.108E-01 -.166E+02 0.836E+00   0.103E-01 0.166E+02 -.871E+00   -.644E-03 0.612E-01 0.670E-01   -.490E-05 0.290E-04 -.992E-05
   0.875E+00 -.150E+03 -.380E+02   -.885E+00 0.148E+03 0.392E+02   -.178E-02 0.145E+01 -.120E+01   -.477E-03 -.170E-02 -.121E-03
   0.235E+01 0.165E+03 0.609E+02   -.235E+01 -.163E+03 -.621E+02   0.982E-02 -.142E+01 0.117E+01   -.467E-03 0.236E-02 -.538E-03
   0.198E+01 -.144E+03 0.650E+02   -.198E+01 0.143E+03 -.663E+02   0.198E-01 0.141E+01 0.129E+01   0.285E-03 -.820E-03 0.124E-03
   0.263E+01 0.168E+03 -.479E+02   -.260E+01 -.167E+03 0.491E+02   -.144E-01 -.142E+01 -.128E+01   -.231E-03 0.148E-02 0.107E-02
   0.209E+00 0.108E+03 0.618E+01   -.186E+00 -.109E+03 -.678E+01   -.143E-01 0.300E+00 0.621E+00   -.198E-03 -.723E-03 0.293E-03
   0.141E+00 -.100E+03 0.392E+01   -.105E+00 0.101E+03 -.333E+01   -.253E-01 -.354E+00 -.622E+00   -.165E-03 0.913E-03 0.394E-03
   0.895E-01 0.107E+03 0.181E+01   -.444E-01 -.107E+03 -.127E+01   -.267E-01 0.302E+00 -.544E+00   -.671E-04 -.690E-03 0.195E-03
   0.234E+00 -.103E+03 0.488E+01   -.180E+00 0.104E+03 -.543E+01   -.365E-01 -.296E+00 0.567E+00   0.263E-03 0.732E-03 0.247E-03
   -.917E-01 -.589E+02 0.324E+01   0.822E-01 0.588E+02 -.324E+01   0.726E-02 0.260E-01 0.356E-01   -.104E-03 0.333E-03 0.127E-03
   -.105E+00 0.710E+02 0.244E+01   0.833E-01 -.710E+02 -.242E+01   0.134E-01 0.450E-01 -.788E-01   -.624E-04 -.124E-03 0.193E-03
   -.791E-01 -.575E+02 0.338E+01   0.715E-01 0.574E+02 -.340E+01   0.645E-02 0.449E-01 -.240E-01   -.175E-04 0.200E-03 -.152E-03
   -.759E-01 0.718E+02 0.853E+00   0.764E-01 -.718E+02 -.841E+00   -.205E-02 -.289E-02 0.448E-01   -.590E-04 0.126E-03 0.120E-03
   -.212E-01 0.272E+02 -.813E+00   0.194E-01 -.272E+02 0.767E+00   -.229E-03 -.610E-01 0.721E-01   -.824E-04 -.530E-04 0.664E-04
   -.220E-01 -.144E+02 0.225E+00   0.231E-01 0.144E+02 -.175E+00   -.147E-02 0.483E-01 -.706E-01   -.302E-04 0.192E-03 0.120E-03
   -.769E-02 0.273E+02 -.141E+01   0.942E-02 -.273E+02 0.145E+01   -.247E-02 -.673E-01 -.649E-01   -.347E-04 0.631E-04 0.202E-04
   -.268E-01 -.147E+02 0.115E+01   0.267E-01 0.147E+02 -.119E+01   -.489E-03 0.642E-01 0.718E-01   -.521E-04 0.958E-04 0.261E-04
   0.393E-01 -.133E+03 -.580E+02   -.549E-01 0.131E+03 0.592E+02   0.739E-02 0.142E+01 -.124E+01   -.117E-03 -.194E-02 0.628E-03
   0.154E+01 0.150E+03 0.521E+02   -.152E+01 -.149E+03 -.534E+02   -.291E-01 -.140E+01 0.128E+01   -.226E-04 0.845E-03 0.217E-03
   0.121E+01 -.141E+03 0.398E+02   -.124E+01 0.139E+03 -.411E+02   0.288E-01 0.140E+01 0.125E+01   -.724E-04 -.706E-03 0.474E-03
   0.177E+01 0.153E+03 -.469E+02   -.178E+01 -.152E+03 0.482E+02   0.115E-01 -.138E+01 -.128E+01   0.580E-03 0.446E-04 -.312E-03
   0.975E-01 0.105E+03 -.278E+00   -.706E-01 -.105E+03 -.307E+00   -.237E-01 0.280E+00 0.610E+00   -.423E-03 -.547E-03 -.216E-03
   -.173E+00 -.895E+02 -.796E+00   0.195E+00 0.899E+02 0.141E+01   -.656E-02 -.314E+00 -.623E+00   -.158E-03 0.396E-03 0.267E-03
   0.254E+00 0.107E+03 -.577E+01   -.207E+00 -.107E+03 0.632E+01   -.338E-01 0.326E+00 -.567E+00   0.265E-04 -.508E-03 -.917E-05
   0.984E-01 -.920E+02 0.625E+01   -.635E-01 0.923E+02 -.678E+01   -.272E-01 -.273E+00 0.553E+00   -.818E-04 0.637E-03 -.466E-05
   -.127E+00 -.556E+02 -.184E+01   0.114E+00 0.555E+02 0.182E+01   0.819E-02 -.144E-01 0.717E-01   -.636E-04 0.480E-03 -.208E-04
   -.534E-01 0.686E+02 0.379E+00   0.582E-01 -.685E+02 -.379E+00   -.186E-02 0.380E-02 -.504E-01   -.200E-03 -.390E-03 0.783E-06
   -.981E-01 -.569E+02 -.261E+01   0.875E-01 0.568E+02 0.261E+01   0.698E-02 0.301E-01 -.401E-01   -.500E-04 0.303E-03 -.141E-03
   -.135E+00 0.691E+02 0.114E+01   0.117E+00 -.690E+02 -.111E+01   0.123E-01 -.603E-01 0.489E-02   -.402E-04 -.331E-03 0.124E-03
   0.588E-02 0.276E+02 -.992E+00   -.367E-02 -.275E+02 0.943E+00   -.271E-02 -.483E-01 0.832E-01   -.312E-04 0.889E-04 -.872E-04
   -.428E-02 -.160E+02 -.180E+01   0.452E-02 0.160E+02 0.185E+01   -.961E-03 0.601E-01 -.803E-01   -.211E-04 0.406E-04 -.665E-04
   -.202E-01 0.276E+02 -.757E-01   0.163E-01 -.275E+02 0.116E+00   0.646E-03 -.473E-01 -.776E-01   -.279E-04 0.163E-03 -.592E-05
   -.149E-01 -.154E+02 -.206E+01   0.120E-01 0.154E+02 0.202E+01   0.117E-02 0.528E-01 0.764E-01   -.194E-04 0.536E-04 -.368E-04
   0.124E+01 -.160E+03 -.605E+02   -.127E+01 0.159E+03 0.618E+02   0.148E-01 0.135E+01 -.126E+01   -.927E-04 -.138E-02 0.236E-04
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   0.606E+02 -.289E+02 -.424E+02   -.657E+02 0.290E+02 0.444E+02   0.502E+01 -.128E+00 -.207E+01   -.289E-03 -.144E-03 0.746E-03
   0.182E+01 0.282E+01 0.143E+02   -.155E+01 -.726E+01 -.177E+02   -.257E+00 0.445E+01 0.334E+01   -.165E-03 -.727E-03 0.189E-03
   -.138E+02 -.380E+02 -.124E+02   0.156E+02 0.423E+02 0.155E+02   -.178E+01 -.434E+01 -.303E+01   -.452E-03 0.695E-03 -.193E-03
   -.235E+02 -.102E+02 0.739E+02   0.258E+02 0.106E+02 -.788E+02   -.232E+01 -.450E+00 0.484E+01   -.444E-03 -.162E-04 -.475E-03
   0.639E+02 -.131E+02 0.255E+02   -.693E+02 0.137E+02 -.262E+02   0.537E+01 -.633E+00 0.686E+00   -.204E-04 0.471E-05 -.585E-03
   0.663E+02 -.257E+02 0.278E+02   -.717E+02 0.258E+02 -.285E+02   0.539E+01 -.113E+00 0.698E+00   0.293E-03 0.967E-04 -.519E-03
   -.207E+02 -.228E+02 0.758E+02   0.230E+02 0.223E+02 -.807E+02   -.226E+01 0.436E+00 0.487E+01   -.504E-03 0.160E-03 -.186E-03
   -.529E+01 0.539E+01 -.634E+01   0.649E+01 -.102E+02 0.907E+01   -.118E+01 0.473E+01 -.273E+01   -.524E-03 -.277E-03 -.302E-03
   -.388E+02 -.265E+02 0.284E+01   0.406E+02 0.290E+02 -.291E+01   -.180E+01 -.245E+01 0.642E-01   0.456E-03 0.483E-03 0.209E-03
   -.347E+02 -.105E+02 0.530E+01   0.362E+02 0.777E+01 -.555E+01   -.146E+01 0.265E+01 0.238E+00   0.244E-03 -.538E-03 0.253E-03
   -.168E+02 -.980E+02 -.238E+02   0.188E+02 0.982E+02 0.149E+02   -.194E+01 -.165E+00 0.891E+01   0.729E-02 -.221E-02 0.402E-02
   -.238E+02 -.854E+02 0.304E+02   0.286E+02 0.849E+02 -.228E+02   -.474E+01 0.554E+00 -.767E+01   0.281E-03 -.650E-03 -.985E-02
   0.133E+02 -.110E+03 -.131E+03   -.138E+02 0.112E+03 0.133E+03   0.481E+00 -.271E+01 -.220E+01   -.273E-03 -.104E-03 0.504E-02
   0.317E+02 -.460E+02 -.119E+03   -.325E+02 0.431E+02 0.121E+03   0.869E+00 0.279E+01 -.200E+01   0.186E-03 -.146E-02 0.377E-02
   0.324E+02 -.101E+03 0.112E+03   -.333E+02 0.104E+03 -.114E+03   0.992E+00 -.289E+01 0.183E+01   -.367E-02 -.183E-03 -.441E-02
   0.496E+02 -.391E+02 0.125E+03   -.509E+02 0.365E+02 -.127E+03   0.134E+01 0.263E+01 0.200E+01   -.304E-02 0.696E-03 -.391E-02
 -----------------------------------------------------------------------------------------------
   0.456E+03 -.138E-01 -.848E+00   -.853E-13 -.711E-14 -.114E-12   -.456E+03 0.158E+00 0.960E+00   0.682E-01 0.113E-01 0.317E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.000299      0.001780      0.023171
      0.00000     12.39458      3.05075        -0.000167      0.012788     -0.025849
      1.93346     10.46111      5.78509        -0.000951     -0.012560     -0.036634
      1.93346     12.39458      1.68358        -0.000949      0.016300      0.031368
      0.03377     18.23443      4.40581        -0.011263      0.037231      0.028899
      0.02428      4.62477      3.06206         0.007630     -0.023029     -0.044842
      1.96555     18.24752      5.79686         0.016647     -0.007297     -0.005511
      1.95732      4.61222      1.67054         0.013165     -0.003753      0.010592
     -0.00914      6.59678      4.40505         0.008474      0.002753      0.018073
     -0.00215     16.26347      3.06353         0.010605     -0.030849     -0.026764
      1.92650      6.59053      5.79458         0.018460     -0.014218     -0.007953
      1.93074     16.26550      1.66960         0.018132      0.002653      0.016455
      0.00000     14.32804      4.41792        -0.002171     -0.042581      0.038874
      0.00000      8.52765      3.05075        -0.008186      0.082662     -0.057347
      1.93346     14.32804      5.78509        -0.000964     -0.029326     -0.051296
      1.93346      8.52765      1.68358        -0.001396      0.056078      0.055252
      0.00000     10.46111      9.88659        -0.001935     -0.013433      0.025633
      0.00000     12.39458      8.51942        -0.000116      0.010178     -0.021622
      1.93346     10.46111     11.25376        -0.000565     -0.015866     -0.027492
      1.93346     12.39458      7.15225        -0.000467      0.016418      0.033616
      0.02801     18.22759      9.87877        -0.008137      0.029296      0.016823
      0.03353      4.61838      8.52473        -0.004572     -0.017258     -0.003261
      1.96182     18.23670     11.26660        -0.001081     -0.005469     -0.023865
      1.96656      4.60965      7.13683        -0.006460      0.010443      0.008511
     -0.00047      6.59215      9.87059         0.002937     -0.010574      0.024270
     -0.00439     16.25844      8.52961         0.014928      0.010725     -0.013507
      1.93132      6.58938     11.26652         0.013165     -0.000591     -0.018129
      1.93173     16.26610      7.13920         0.007769      0.007531      0.014597
      0.00000     14.32804      9.88659        -0.004689     -0.068996      0.049582
      0.00000      8.52765      8.51942         0.002990      0.054596     -0.051188
      1.93346     14.32804     11.25376        -0.003444     -0.044255     -0.040553
      1.93346      8.52765      7.15225        -0.005090      0.036596      0.037451
      0.00000     10.46111     15.35526        -0.000312     -0.010290      0.033119
      0.00000     12.39458     13.98809        -0.000526      0.017902     -0.030323
      1.93346     10.46111      0.31642        -0.003006     -0.004441     -0.038035
      1.93346     12.39458     12.62092        -0.001577      0.010141      0.035113
      0.03281     18.24003     15.34820        -0.010883     -0.012669      0.010428
      0.02945      4.62412     13.99291        -0.000650      0.003051     -0.018775
      1.96846     18.24486      0.32847        -0.009419     -0.007161     -0.029702
      1.96583      4.61067     12.60800        -0.005898      0.009678      0.017841
     -0.00543      6.59563     15.34453         0.007050     -0.029348      0.023326
     -0.00562     16.26416     14.00314         0.011627      0.003807     -0.017087
      1.92969      6.59323      0.32949         0.010135     -0.030618     -0.019931
      1.92942     16.26082     12.61295         0.010414      0.019078      0.000937
      0.00000     14.32804     15.35526        -0.007417     -0.053630      0.058124
      0.00000      8.52765     13.98809        -0.008308      0.067745     -0.049197
      1.93346     14.32804      0.31642        -0.004812     -0.028761     -0.060497
      1.93346      8.52765     12.62092        -0.003222      0.022307      0.055843
      3.86693     10.46111      4.41792        -0.002121     -0.003470      0.031904
      3.86693     12.39458      3.05075        -0.000047      0.012918     -0.031301
      5.80039     10.46111      5.78509        -0.000009     -0.011208     -0.035864
      5.80039     12.39458      1.68358        -0.000515      0.016910      0.034174
      3.90059     18.24187      4.40477        -0.017128     -0.020844      0.015511
      3.89296      4.60498      3.05835        -0.008597      0.024858      0.009427
      5.83276     18.24440      5.79229        -0.033288     -0.021438     -0.019395
      5.82668      4.60491      1.67079        -0.018391      0.021721      0.030726
      3.85965      6.58953      4.39938         0.003544     -0.033994      0.032031
      3.86449     16.26205      3.06179         0.007726      0.032800     -0.013389
      5.79265      6.59214      5.79710        -0.011814     -0.011497     -0.025160
      5.79926     16.26618      1.66924        -0.010670     -0.003815      0.024107
      3.86693     14.32804      4.41792        -0.001777     -0.039705      0.045196
      3.86693      8.52765      3.05075        -0.004418      0.054555     -0.060324
      5.80039     14.32804      5.78509        -0.003837     -0.032965     -0.054037
      5.80039      8.52765      1.68358        -0.005315      0.039446      0.052743
      3.86693     10.46111      9.88659        -0.001323     -0.013842      0.030278
      3.86693     12.39458      8.51942        -0.001638      0.013729     -0.029005
      5.80039     10.46111     11.25376        -0.000429     -0.014498     -0.027175
      5.80039     12.39458      7.15225         0.000081      0.017244      0.034059
      3.89573     18.24254      9.87462        -0.024967     -0.015200      0.027231
      3.89900      4.61564      8.52806        -0.003447      0.005627     -0.014432
      5.82668     18.24209     11.26469        -0.000328     -0.018239     -0.021374
      5.83108      4.61501      7.14071        -0.016237      0.029426      0.023188
      3.86341      6.59265      9.87192         0.006687     -0.023268      0.019191
      3.86519     16.26352      8.53331         0.004312      0.020824     -0.029727
      5.79886      6.59292     11.26199        -0.004310     -0.000808     -0.013140
      5.79776     16.26756      7.13617        -0.003869     -0.017202      0.027438
      3.86693     14.32804      9.88659         0.000654     -0.047193      0.054047
      3.86693      8.52765      8.51942        -0.004187      0.050238     -0.054639
      5.80039     14.32804     11.25376        -0.004469     -0.039432     -0.043587
      5.80039      8.52765      7.15225        -0.009483      0.051925      0.048996
      3.86693     10.46111     15.35526         0.000332     -0.012616      0.039867
      3.86693     12.39458     13.98809        -0.000306      0.017529     -0.035389
      5.80039     10.46111      0.31642        -0.000511     -0.007290     -0.042444
      5.80039     12.39458     12.62092         0.000321      0.013297      0.037989
      3.90114     18.24370     15.34270        -0.028461     -0.013967      0.022996
      3.89900      4.61486     13.99784        -0.014461      0.017257     -0.023119
      5.83158     18.24403      0.32702         0.001826     -0.022908     -0.034347
      5.82907      4.61874     12.60605         0.008989      0.005414      0.031909
      3.86429      6.59250     15.34224        -0.006842     -0.028581      0.033094
      3.86440     16.26433     14.00392        -0.001291      0.004288     -0.025814
      5.79488      6.58683      0.33480         0.008496      0.009881     -0.041980
      5.79505     16.26525     12.60751         0.003255      0.000595      0.022595
      3.86693     14.32804     15.35526        -0.000713     -0.047186      0.068963
      3.86693      8.52765     13.98809        -0.000536      0.050954     -0.056074
      5.80039     14.32804      0.31642         0.002489     -0.031830     -0.058190
      5.80039      8.52765     12.62092         0.000355      0.034039      0.050431
      7.33426     24.93851      8.61827        -0.064893     -0.000599     -0.002047
      0.10879      3.33731      4.15563        -0.006119     -0.077392     -0.013932
      2.03842      3.31316      0.58763         0.003927     -0.004505      0.024452
      0.10913      3.31991      9.60890         0.005827     -0.012565     -0.017032
      2.04058      3.30578      6.05956         0.005940      0.013446      0.020734
      0.10450      3.32391     15.07283        -0.011512     -0.041352      0.009424
      2.04238      3.30767     11.53110        -0.005314     -0.009747     -0.010632
      3.97837      3.30567      4.14187        -0.006308      0.008425     -0.029931
      5.90222      3.30682      0.58916         0.018544     -0.007440     -0.002262
      3.97990      3.31126      9.60431        -0.019281     -0.010198      0.004730
      5.89741      3.31354      6.06314         0.026051     -0.007506     -0.022834
      3.98188      3.31093     15.07511        -0.025305     -0.010027      0.007458
      5.90322      3.31271     11.53353         0.009795     -0.008430     -0.025461
      0.10783     19.52596      3.31474        -0.000989      0.051042      0.016061
      2.04197     19.54950      6.87681        -0.012532     -0.011956     -0.015654
      0.10390     19.52599      8.79458        -0.008501      0.036673      0.009687
      2.03710     19.53963     12.34440         0.002026      0.012369     -0.005705
      0.10135     19.53732     14.26386         0.008173      0.021877     -0.001535
      2.03991     19.54637      1.40685         0.005354      0.007659     -0.001034
      3.98254     19.54369      3.32521        -0.017423      0.012544      0.012444
      5.89145     19.54732      6.86904         0.040034      0.014984      0.017942
      3.97800     19.54557      8.79630        -0.002315      0.000812      0.016667
      5.90385     19.54694     12.33978         0.003729      0.010217      0.005885
      3.97469     19.54317     14.26046        -0.007109      0.009278      0.000401
      5.90013     19.54695      1.40205         0.018413      0.020349      0.024083
      7.07603      3.25129      4.79464        -0.005233     -0.000934      0.027571
      1.27948      3.23895     -0.06198        -0.016121      0.001364     -0.018364
      7.08037      3.24638     10.25344        -0.009368     -0.012519      0.027018
      1.27860      3.23963      5.41056         0.009766      0.001202     -0.009503
      7.07288      3.24629     15.71452         0.023799     -0.014945      0.021507
      1.28325      3.23512     10.88028         0.006154      0.001355      0.004383
      3.21741      3.22307      4.78852        -0.015192      0.007207      0.011064
      5.14464      3.23865     -0.06499         0.007607     -0.007326      0.002622
      3.21689      3.22971     10.24824         0.009045      0.001183      0.009682
      5.14048      3.25031      5.40796         0.003751     -0.024673     -0.004029
      3.22076      3.23114     15.72227         0.000490      0.006818     -0.004461
      5.14422      3.23817     10.88281         0.015518     -0.000626     -0.001811
      7.07532     19.60777      2.67421         0.005316     -0.002347     -0.014400
      1.28175     19.62205      7.52645         0.001745     -0.004514     -0.007666
      7.06982     19.60830      8.15765         0.017457      0.004094     -0.029781
      1.27451     19.61860     12.98974         0.002725     -0.007108      0.009037
      7.07202     19.60677     13.61816         0.011007      0.016952     -0.016907
      1.27698     19.61490      2.05447         0.012483     -0.000434      0.007179
      3.21716     19.62814      2.68457        -0.004288     -0.007558     -0.019667
      5.13186     19.60727      7.52141         0.022840      0.014432      0.006470
      3.21777     19.63075      8.14921        -0.019436     -0.011944     -0.002464
      5.14365     19.62209     12.98944         0.007364     -0.000727     -0.001308
      3.21111     19.61713     13.61499         0.007898     -0.001749     -0.006033
      5.14155     19.61566      2.05458         0.008102      0.007192      0.004855
      6.67548     27.02620     10.39377         0.017694     -0.001094     -0.000310
      5.46852     26.21213     11.41936        -0.030592      0.003729     -0.020655
      7.19792     26.15113     11.85533        -0.025825     -0.008457      0.029390
      7.01959     23.52112     11.75591        -0.034634      0.006376      0.023205
      5.29801     23.74077     11.33653        -0.026904     -0.004537     -0.021546
      6.37442     22.83916     10.24069         0.017648     -0.000346      0.010191
      6.39936     27.15550      7.15713         0.019507      0.022756      0.002822
      6.51943     26.39804      5.55011        -0.019621     -0.014900     -0.038068
      4.95580     26.43346      6.40774        -0.071429      0.000832      0.013083
      4.79071     23.91862      6.32606        -0.056583      0.005162      0.011473
      6.34939     23.80641      5.46459        -0.020329      0.018850     -0.034533
      6.12547     22.96754      7.01857         0.018498     -0.035333     -0.000074
      0.46470     26.15465      8.58910         0.037561      0.029730     -0.005953
      0.29575     23.62273      8.50130         0.033775     -0.033008     -0.012106
      6.64564     24.92804     10.20484         0.027238      0.015908     -0.030168
      6.37097     25.05112      7.18736         0.024748      0.013117     -0.036675
      6.48956     26.12963     11.00255         0.034768      0.015300      0.015032
      6.32001     23.70628     10.91511         0.035109     -0.040029      0.019544
      6.04486     26.31272      6.54735         0.060364     -0.009565      0.034912
      5.88629     23.88784      6.46773         0.036835     -0.004085      0.016820
 -----------------------------------------------------------------------------------
    total drift:                               -0.035604      0.155284      0.115079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7223423119 eV

  energy  without entropy=     -902.8124014676  energy(sigma->0) =     -902.75236203
 
 d Force = 0.3696096E-02[ 0.294E-02, 0.445E-02]  d Energy = 0.3685232E-02 0.109E-04
 d Force =-0.8558763E+01[-0.853E+01,-0.859E+01]  d Ewald  =-0.8558753E+01-0.101E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.003685  1 .order   -0.003696   -0.004448   -0.002944
  (g-gl).g = 0.106E-01      g.g   = 0.107E-01  gl.gl    = 0.104E-01
 g(Force)  = 0.107E-01   g(Stress)= 0.000E+00 ortho     = 0.469E-03
 gamma     =   1.02347
 trial     =   0.39742
 opt step  =   1.17492  (harmonic =   1.17492) maximal distance =0.02851114
 next E    =  -902.725233   (d E  =  -0.00658)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  107(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2679213E-02  (-0.2938943E+00)
 number of electron     595.9999991 magnetization 
 augmentation part       -4.7166628 magnetization 

  free energy =  -0.902719664193E+03  energy without entropy=  -0.902809806375E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  107(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5925501E-02  (-0.6780400E-02)
 number of electron     595.9999991 magnetization 
 augmentation part       -4.7197219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0686
  1.0686

  free energy =  -0.902725589695E+03  energy without entropy=  -0.902815537664E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  107(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.3344076E-03  (-0.1523388E-03)
 number of electron     595.9999991 magnetization 
 augmentation part       -4.7202729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6551
  1.0079  2.3022

  free energy =  -0.902725255287E+03  energy without entropy=  -0.902816258924E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  107(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.6278008E-04  (-0.1167177E-03)
 number of electron     595.9999991 magnetization 
 augmentation part       -4.7209951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2782
  2.3960  0.9939  0.4448

  free energy =  -0.902725318067E+03  energy without entropy=  -0.902811987963E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  107(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.9371572E-04  (-0.5426569E-04)
 number of electron     595.9999991 magnetization 
 augmentation part       -4.7195945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1306
  2.4339  0.8744  0.8744  0.3396

  free energy =  -0.902725224352E+03  energy without entropy=  -0.902816549334E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  107(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.1821896E-04  (-0.8014388E-05)
 number of electron     595.9999991 magnetization 
 augmentation part       -4.7197702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2048
  2.5032  1.1646  1.1646  0.8529  0.3390

  free energy =  -0.902725206133E+03  energy without entropy=  -0.902815513652E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  107(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1695902E-05  (-0.1090790E-04)
 number of electron     595.9999991 magnetization 
 augmentation part       -4.7205502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1267
  2.4980  1.1054  1.1054  0.8564  0.8564  0.3385

  free energy =  -0.902725207828E+03  energy without entropy=  -0.902815420769E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  107(   8)  ---------------------------------------



 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.9660653E-06  (-0.8950760E-06)
 number of electron     595.9999991 magnetization 
 augmentation part       -4.7205502 magnetization 

  free energy =  -0.902725206862E+03  energy without entropy=  -0.902815505045E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6400       2 -87.6403       3 -87.6426       4 -87.6432       5 -88.0221
       6 -88.0239       7 -88.0304       8 -88.0299       9 -87.6226      10 -87.6269
      11 -87.6292      12 -87.6279      13 -87.6488      14 -87.6464      15 -87.6523
      16 -87.6510      17 -87.6426      18 -87.6416      19 -87.6447      20 -87.6441
      21 -88.0142      22 -88.0196      23 -88.0232      24 -88.0208      25 -87.6271
      26 -87.6214      27 -87.6281      28 -87.6299      29 -87.6493      30 -87.6497
      31 -87.6539      32 -87.6529      33 -87.6412      34 -87.6414      35 -87.6437
      36 -87.6439      37 -88.0163      38 -88.0117      39 -88.0223      40 -88.0232
      41 -87.6249      42 -87.6261      43 -87.6277      44 -87.6261      45 -87.6474
      46 -87.6492      47 -87.6516      48 -87.6553      49 -87.6437      50 -87.6428
      51 -87.6434      52 -87.6432      53 -88.0231      54 -88.0348      55 -88.0159
      56 -88.0284      57 -87.6297      58 -87.6248      59 -87.6260      60 -87.6293
      61 -87.6501      62 -87.6505      63 -87.6514      64 -87.6526      65 -87.6446
      66 -87.6452      67 -87.6433      68 -87.6443      69 -88.0301      70 -88.0202
      71 -88.0208      72 -88.0145      73 -87.6243      74 -87.6290      75 -87.6258
      76 -87.6271      77 -87.6545      78 -87.6505      79 -87.6540      80 -87.6522
      81 -87.6453      82 -87.6452      83 -87.6445      84 -87.6437      85 -88.0254
      86 -88.0278      87 -88.0182      88 -88.0144      89 -87.6286      90 -87.6253
      91 -87.6313      92 -87.6283      93 -87.6508      94 -87.6542      95 -87.6513
      96 -87.6532      97 -86.2271      98 -74.8254      99 -74.8160     100 -74.8204
     101 -74.8074     102 -74.8108     103 -74.8133     104 -74.8433     105 -74.8105
     106 -74.8265     107 -74.8112     108 -74.8364     109 -74.8113     110 -74.8124
     111 -74.8106     112 -74.8177     113 -74.8133     114 -74.8008     115 -74.7971
     116 -74.8314     117 -74.8013     118 -74.8337     119 -74.8143     120 -74.8148
     121 -74.8028     122 -38.1876     123 -38.1961     124 -38.2114     125 -38.1557
     126 -38.1948     127 -38.2020     128 -38.1965     129 -38.1938     130 -38.2134
     131 -38.1605     132 -38.2046     133 -38.2042     134 -38.1944     135 -38.1848
     136 -38.2184     137 -38.2089     138 -38.1929     139 -38.1765     140 -38.2161
     141 -38.1791     142 -38.2024     143 -38.2022     144 -38.1884     145 -38.1809
     146 -34.9857     147 -34.7543     148 -34.6907     149 -34.6785     150 -34.7499
     151 -34.9765     152 -34.9785     153 -34.6952     154 -34.7583     155 -34.7463
     156 -34.6825     157 -34.9742     158 -33.4410     159 -33.4314     160 -66.0115
     161 -66.0083     162 -52.1168     163 -52.1138     164 -52.1019     165 -52.0954
 
 
 
 E-fermi :   2.2529     XC(G=0):  -6.8074     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5034      2.00000
      2     -19.4975      2.00000
      3     -19.4757      2.00000
      4     -19.4702      2.00000
      5     -19.4695      2.00000
      6     -19.4659      2.00000
      7     -19.0244      2.00000
      8     -19.0183      2.00000
      9     -19.0182      2.00000
     10     -19.0169      2.00000
     11     -19.0166      2.00000
     12     -19.0098      2.00000
     13     -19.0055      2.00000
     14     -19.0027      2.00000
     15     -18.9991      2.00000
     16     -18.9970      2.00000
     17     -18.9951      2.00000
     18     -18.9930      2.00000
     19     -18.5998      2.00000
     20     -18.5923      2.00000
     21     -18.5918      2.00000
     22     -18.5879      2.00000
     23     -18.5542      2.00000
     24     -18.5492      2.00000
     25     -15.4371      2.00000
     26     -15.2072      2.00000
     27     -10.5317      2.00000
     28     -10.4758      2.00000
     29     -10.2430      2.00000
     30      -9.9134      2.00000
     31      -9.7737      2.00000
     32      -9.7726      2.00000
     33      -9.4646      2.00000
     34      -9.4616      2.00000
     35      -9.4448      2.00000
     36      -9.0410      2.00000
     37      -9.0372      2.00000
     38      -8.9255      2.00000
     39      -8.7556      2.00000
     40      -8.6177      2.00000
     41      -8.6139      2.00000
     42      -8.4028      2.00000
     43      -8.4022      2.00000
     44      -8.3521      2.00000
     45      -8.2861      2.00000
     46      -8.2850      2.00000
     47      -8.2685      2.00000
     48      -8.2649      2.00000
     49      -8.1320      2.00000
     50      -8.1284      2.00000
     51      -8.1261      2.00000
     52      -8.1224      2.00000
     53      -8.1136      2.00000
     54      -8.1123      2.00000
     55      -8.1049      2.00000
     56      -8.0536      2.00000
     57      -8.0438      2.00000
     58      -8.0352      2.00000
     59      -8.0277      2.00000
     60      -8.0251      2.00000
     61      -8.0237      2.00000
     62      -8.0230      2.00000
     63      -8.0189      2.00000
     64      -7.8179      2.00000
     65      -7.8125      2.00000
     66      -7.8114      2.00000
     67      -7.8087      2.00000
     68      -7.7919      2.00000
     69      -7.7817      2.00000
     70      -7.6794      2.00000
     71      -7.4379      2.00000
     72      -7.4317      2.00000
     73      -7.4033      2.00000
     74      -7.4007      2.00000
     75      -7.3998      2.00000
     76      -7.3982      2.00000
     77      -7.1993      2.00000
     78      -7.1895      2.00000
     79      -7.1857      2.00000
     80      -7.1768      2.00000
     81      -7.0005      2.00000
     82      -6.9981      2.00000
     83      -6.9729      2.00000
     84      -6.8852      2.00000
     85      -6.8829      2.00000
     86      -6.7823      2.00000
     87      -6.7813      2.00000
     88      -6.7809      2.00000
     89      -6.7805      2.00000
     90      -6.4472      2.00000
     91      -6.1908      2.00000
     92      -6.1824      2.00000
     93      -6.1651      2.00000
     94      -6.1615      2.00000
     95      -6.1324      2.00000
     96      -6.1025      2.00000
     97      -6.0986      2.00000
     98      -6.0524      2.00000
     99      -6.0521      2.00000
    100      -6.0499      2.00000
    101      -6.0470      2.00000
    102      -6.0466      2.00000
    103      -5.6963      2.00000
    104      -5.4827      2.00000
    105      -5.4709      2.00000
    106      -5.4287      2.00000
    107      -5.4217      2.00000
    108      -5.3882      2.00000
    109      -5.3877      2.00000
    110      -5.3841      2.00000
    111      -5.3835      2.00000
    112      -5.1208      2.00000
    113      -5.1205      2.00000
    114      -5.1199      2.00000
    115      -5.1198      2.00000
    116      -5.0890      2.00000
    117      -5.0148      2.00000
    118      -5.0138      2.00000
    119      -4.8647      2.00000
    120      -4.8634      2.00000
    121      -4.8612      2.00000
    122      -4.8532      2.00000
    123      -4.6909      2.00000
    124      -4.6888      2.00000
    125      -4.6828      2.00000
    126      -4.6797      2.00000
    127      -4.6653      2.00000
    128      -4.6613      2.00000
    129      -4.6599      2.00000
    130      -4.6532      2.00000
    131      -4.6509      2.00000
    132      -4.5119      2.00000
    133      -4.3895      2.00000
    134      -4.3838      2.00000
    135      -4.3453      2.00000
    136      -4.3437      2.00000
    137      -4.2848      2.00000
    138      -4.1564      2.00000
    139      -4.1533      2.00000
    140      -4.0830      2.00000
    141      -4.0819      2.00000
    142      -4.0663      2.00000
    143      -4.0052      2.00000
    144      -3.9973      2.00000
    145      -3.8820      2.00000
    146      -3.7304      2.00000
    147      -3.7283      2.00000
    148      -3.5954      2.00000
    149      -3.5944      2.00000
    150      -3.4081      2.00000
    151      -3.4055      2.00000
    152      -3.3974      2.00000
    153      -3.3959      2.00000
    154      -3.3909      2.00000
    155      -3.3877      2.00000
    156      -3.3870      2.00000
    157      -3.3605      2.00000
    158      -3.3530      2.00000
    159      -3.3469      2.00000
    160      -3.3435      2.00000
    161      -3.3423      2.00000
    162      -3.3282      2.00000
    163      -3.0878      2.00000
    164      -3.0853      2.00000
    165      -3.0346      2.00000
    166      -2.9166      2.00000
    167      -2.9131      2.00000
    168      -2.8427      2.00000
    169      -2.8350      2.00000
    170      -2.8336      2.00000
    171      -2.8278      2.00000
    172      -2.6792      2.00000
    173      -2.6771      2.00000
    174      -2.6708      2.00000
    175      -2.6688      2.00000
    176      -2.6458      2.00000
    177      -2.5711      2.00000
    178      -2.5208      2.00000
    179      -2.5020      2.00000
    180      -2.4993      2.00000
    181      -2.4496      2.00000
    182      -2.4400      2.00000
    183      -2.4389      2.00000
    184      -2.4384      2.00000
    185      -2.4295      2.00000
    186      -2.4277      2.00000
    187      -2.4264      2.00000
    188      -2.4256      2.00000
    189      -2.4218      2.00000
    190      -2.4204      2.00000
    191      -2.4037      2.00000
    192      -2.3270      2.00000
    193      -2.3247      2.00000
    194      -2.3205      2.00000
    195      -2.3178      2.00000
    196      -2.3086      2.00000
    197      -2.1051      2.00000
    198      -2.1034      2.00000
    199      -2.0911      2.00000
    200      -2.0906      2.00000
    201      -2.0574      2.00000
    202      -2.0423      2.00000
    203      -1.9754      2.00000
    204      -1.9733      2.00000
    205      -1.9728      2.00000
    206      -1.9714      2.00000
    207      -1.9146      2.00000
    208      -1.8618      2.00000
    209      -1.8612      2.00000
    210      -1.8597      2.00000
    211      -1.8590      2.00000
    212      -1.7815      2.00000
    213      -1.7798      2.00000
    214      -1.6692      2.00000
    215      -1.6682      2.00000
    216      -1.6394      2.00000
    217      -1.5981      2.00000
    218      -1.4676      2.00000
    219      -1.4599      2.00000
    220      -1.4580      2.00000
    221      -1.3697      2.00000
    222      -1.2937      2.00000
    223      -1.2916      2.00000
    224      -1.2872      2.00000
    225      -1.2605      2.00000
    226      -1.2599      2.00000
    227      -1.2228      2.00000
    228      -1.1060      2.00000
    229      -1.1043      2.00000
    230      -1.1029      2.00000
    231      -1.1009      2.00000
    232      -1.0722      2.00000
    233      -1.0712      2.00000
    234      -1.0520      2.00000
    235      -1.0515      2.00000
    236      -1.0501      2.00000
    237      -1.0493      2.00000
    238      -0.9226      2.00000
    239      -0.9197      2.00000
    240      -0.9031      2.00000
    241      -0.8944      2.00000
    242      -0.8927      2.00000
    243      -0.8660      2.00000
    244      -0.8048      2.00000
    245      -0.8039      2.00000
    246      -0.6106      2.00000
    247      -0.5998      2.00000
    248      -0.5132      2.00000
    249      -0.5113      2.00000
    250      -0.4671      2.00000
    251      -0.4664      2.00000
    252      -0.4524      2.00000
    253      -0.4507      2.00000
    254      -0.4496      2.00000
    255      -0.4489      2.00000
    256      -0.4394      2.00000
    257      -0.3547      2.00000
    258      -0.3509      2.00000
    259      -0.3023      2.00000
    260      -0.3010      2.00000
    261      -0.2436      2.00000
    262      -0.2432      2.00000
    263      -0.2406      2.00000
    264      -0.2397      2.00000
    265      -0.1104      2.00000
    266      -0.1078      2.00000
    267      -0.0278      2.00000
    268       0.0135      2.00000
    269       0.0172      2.00000
    270       0.0757      2.00000
    271       0.1109      2.00000
    272       0.1112      2.00000
    273       0.1141      2.00000
    274       0.1164      2.00000
    275       0.1557      2.00000
    276       0.1567      2.00000
    277       0.2617      2.00000
    278       0.2645      2.00000
    279       0.3499      2.00000
    280       0.3501      2.00000
    281       0.4234      2.00000
    282       0.4251      2.00000
    283       0.4938      2.00000
    284       0.4947      2.00000
    285       0.5036      2.00000
    286       0.5039      2.00000
    287       0.5710      2.00000
    288       0.6869      2.00000
    289       0.7766      2.00000
    290       0.7786      2.00000
    291       0.7874      2.00000
    292       0.7894      2.00000
    293       0.8922      2.00000
    294       1.0111      2.00000
    295       1.3048      2.00000
    296       1.4320      2.00000
    297       1.6938      2.00056
    298       2.0835      2.00217
    299       2.3105      0.53370
    300       2.4458     -0.04208
    301       2.4470     -0.04368
    302       2.5283     -0.06516
    303       2.5297     -0.06468
    304       2.5307     -0.06434
    305       2.5323     -0.06376
    306       2.5890     -0.03877
    307       2.8124     -0.00055
    308       2.8911     -0.00006
    309       2.8924     -0.00006
    310       3.0005     -0.00000
    311       3.0966     -0.00000
    312       3.0971     -0.00000
    313       3.1918     -0.00000
    314       3.1956     -0.00000
    315       3.2029     -0.00000
    316       3.2036     -0.00000
    317       3.2798     -0.00000
    318       3.2806     -0.00000
    319       3.2826     -0.00000
    320       3.2845     -0.00000
    321       3.2887     -0.00000
    322       3.3452     -0.00000
    323       3.3485     -0.00000
    324       3.3749     -0.00000
    325       3.3753     -0.00000
    326       3.4107     -0.00000
    327       3.4117     -0.00000
    328       3.4809     -0.00000
    329       3.4852     -0.00000
    330       3.4858     -0.00000
    331       3.4872     -0.00000
    332       3.4883     -0.00000
    333       3.4912     -0.00000
    334       3.5552     -0.00000
    335       3.5567     -0.00000
    336       3.5578     -0.00000
    337       3.5594     -0.00000
    338       3.6340     -0.00000
    339       3.6361     -0.00000
    340       3.6376     -0.00000
    341       3.6401     -0.00000
    342       3.8921     -0.00000
    343       3.8937     -0.00000
    344       4.0121     -0.00000
    345       4.0379     -0.00000
    346       4.0392     -0.00000
    347       4.0409     -0.00000
    348       4.0428     -0.00000
    349       4.1304     -0.00000
    350       4.1344     -0.00000
    351       4.1349     -0.00000
    352       4.1390     -0.00000
    353       4.1394     -0.00000
    354       4.1689     -0.00000
    355       4.3644     -0.00000
    356       4.3653     -0.00000
    357       4.3660     -0.00000
    358       4.3671     -0.00000
    359       4.3732     -0.00000
    360       4.3914     -0.00000
    361       4.4307     -0.00000
    362       4.4322     -0.00000
    363       4.4637     -0.00000
    364       4.4666     -0.00000
    365       4.5271     -0.00000
    366       4.5972     -0.00000
    367       4.7345     -0.00000
    368       4.7363     -0.00000
    369       4.7557     -0.00000
    370       4.7646     -0.00000
    371       4.8118     -0.00000
    372       4.8371     -0.00000
    373       4.8374     -0.00000
    374       4.9184     -0.00000
    375       4.9476     -0.00000
    376       4.9490     -0.00000
    377       4.9521     -0.00000
    378       4.9542     -0.00000
    379       4.9825     -0.00000
    380       4.9836     -0.00000
    381       5.0517     -0.00000
    382       5.0524     -0.00000
    383       5.0807     -0.00000
    384       5.0833     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3625      2.00000
      2     -19.3576      2.00000
      3     -19.3531      2.00000
      4     -19.3469      2.00000
      5     -19.3417      2.00000
      6     -19.3359      2.00000
      7     -19.3358      2.00000
      8     -19.3328      2.00000
      9     -19.3321      2.00000
     10     -19.3266      2.00000
     11     -19.3255      2.00000
     12     -19.3206      2.00000
     13     -18.7146      2.00000
     14     -18.7116      2.00000
     15     -18.7097      2.00000
     16     -18.7082      2.00000
     17     -18.7063      2.00000
     18     -18.7039      2.00000
     19     -18.7035      2.00000
     20     -18.6997      2.00000
     21     -18.6850      2.00000
     22     -18.6803      2.00000
     23     -18.6792      2.00000
     24     -18.6753      2.00000
     25     -15.4370      2.00000
     26     -15.2071      2.00000
     27     -10.5317      2.00000
     28     -10.4758      2.00000
     29      -9.7159      2.00000
     30      -9.7150      2.00000
     31      -9.3987      2.00000
     32      -9.3956      2.00000
     33      -9.2759      2.00000
     34      -9.2751      2.00000
     35      -9.2746      2.00000
     36      -9.2735      2.00000
     37      -8.9955      2.00000
     38      -8.9925      2.00000
     39      -8.9915      2.00000
     40      -8.9884      2.00000
     41      -8.9579      2.00000
     42      -8.9537      2.00000
     43      -8.7557      2.00000
     44      -8.6359      2.00000
     45      -8.6340      2.00000
     46      -8.6321      2.00000
     47      -8.6280      2.00000
     48      -8.4784      2.00000
     49      -8.4721      2.00000
     50      -8.2821      2.00000
     51      -8.2798      2.00000
     52      -8.2787      2.00000
     53      -8.2757      2.00000
     54      -8.1050      2.00000
     55      -8.0196      2.00000
     56      -8.0193      2.00000
     57      -8.0188      2.00000
     58      -8.0179      2.00000
     59      -7.9637      2.00000
     60      -7.9605      2.00000
     61      -7.9595      2.00000
     62      -7.9587      2.00000
     63      -7.9295      2.00000
     64      -7.9227      2.00000
     65      -7.6949      2.00000
     66      -7.6936      2.00000
     67      -7.6925      2.00000
     68      -7.6917      2.00000
     69      -7.6523      2.00000
     70      -7.6514      2.00000
     71      -7.6488      2.00000
     72      -7.6478      2.00000
     73      -7.2806      2.00000
     74      -7.2739      2.00000
     75      -7.2718      2.00000
     76      -7.2683      2.00000
     77      -7.2555      2.00000
     78      -7.2493      2.00000
     79      -7.2292      2.00000
     80      -7.2251      2.00000
     81      -7.2241      2.00000
     82      -7.2213      2.00000
     83      -7.2171      2.00000
     84      -7.2164      2.00000
     85      -7.2147      2.00000
     86      -7.2100      2.00000
     87      -6.5416      2.00000
     88      -6.5411      2.00000
     89      -6.5221      2.00000
     90      -6.5177      2.00000
     91      -6.1034      2.00000
     92      -6.1025      2.00000
     93      -6.1017      2.00000
     94      -6.0988      2.00000
     95      -6.0964      2.00000
     96      -6.0955      2.00000
     97      -6.0498      2.00000
     98      -6.0079      2.00000
     99      -6.0057      2.00000
    100      -6.0032      2.00000
    101      -6.0015      2.00000
    102      -5.9203      2.00000
    103      -5.9180      2.00000
    104      -5.4854      2.00000
    105      -5.4838      2.00000
    106      -5.3256      2.00000
    107      -5.3223      2.00000
    108      -5.3160      2.00000
    109      -5.3123      2.00000
    110      -4.9926      2.00000
    111      -4.9923      2.00000
    112      -4.9911      2.00000
    113      -4.9898      2.00000
    114      -4.8506      2.00000
    115      -4.8432      2.00000
    116      -4.8072      2.00000
    117      -4.8056      2.00000
    118      -4.8054      2.00000
    119      -4.8041      2.00000
    120      -4.6649      2.00000
    121      -4.5486      2.00000
    122      -4.5478      2.00000
    123      -4.5475      2.00000
    124      -4.5467      2.00000
    125      -4.3312      2.00000
    126      -4.3298      2.00000
    127      -4.3291      2.00000
    128      -4.3273      2.00000
    129      -4.2855      2.00000
    130      -4.2850      2.00000
    131      -4.2756      2.00000
    132      -4.2386      2.00000
    133      -4.2378      2.00000
    134      -4.2360      2.00000
    135      -4.2335      2.00000
    136      -4.0693      2.00000
    137      -3.9973      2.00000
    138      -3.9284      2.00000
    139      -3.9245      2.00000
    140      -3.9230      2.00000
    141      -3.9207      2.00000
    142      -3.8828      2.00000
    143      -3.6381      2.00000
    144      -3.6325      2.00000
    145      -3.5573      2.00000
    146      -3.5568      2.00000
    147      -3.5511      2.00000
    148      -3.5494      2.00000
    149      -3.2904      2.00000
    150      -3.2890      2.00000
    151      -3.2871      2.00000
    152      -3.2850      2.00000
    153      -3.2056      2.00000
    154      -3.1972      2.00000
    155      -3.1839      2.00000
    156      -3.1745      2.00000
    157      -3.0905      2.00000
    158      -3.0880      2.00000
    159      -3.0839      2.00000
    160      -3.0831      2.00000
    161      -3.0296      2.00000
    162      -2.9946      2.00000
    163      -2.9926      2.00000
    164      -2.9896      2.00000
    165      -2.9885      2.00000
    166      -2.9522      2.00000
    167      -2.9512      2.00000
    168      -2.9470      2.00000
    169      -2.9438      2.00000
    170      -2.8954      2.00000
    171      -2.8951      2.00000
    172      -2.8943      2.00000
    173      -2.8933      2.00000
    174      -2.8676      2.00000
    175      -2.8648      2.00000
    176      -2.7650      2.00000
    177      -2.7648      2.00000
    178      -2.7339      2.00000
    179      -2.7332      2.00000
    180      -2.6129      2.00000
    181      -2.6123      2.00000
    182      -2.4514      2.00000
    183      -2.4483      2.00000
    184      -2.4277      2.00000
    185      -2.4044      2.00000
    186      -2.3421      2.00000
    187      -2.3401      2.00000
    188      -2.3383      2.00000
    189      -2.3353      2.00000
    190      -2.3197      2.00000
    191      -2.3174      2.00000
    192      -2.3163      2.00000
    193      -2.3143      2.00000
    194      -2.1724      2.00000
    195      -2.1696      2.00000
    196      -2.1666      2.00000
    197      -2.1660      2.00000
    198      -2.1484      2.00000
    199      -2.1469      2.00000
    200      -2.1445      2.00000
    201      -2.1407      2.00000
    202      -2.1395      2.00000
    203      -2.1369      2.00000
    204      -2.1338      2.00000
    205      -2.1323      2.00000
    206      -2.0613      2.00000
    207      -2.0418      2.00000
    208      -2.0380      2.00000
    209      -1.9267      2.00000
    210      -1.9246      2.00000
    211      -1.9158      2.00000
    212      -1.8849      2.00000
    213      -1.8845      2.00000
    214      -1.8815      2.00000
    215      -1.8804      2.00000
    216      -1.7297      2.00000
    217      -1.7257      2.00000
    218      -1.7255      2.00000
    219      -1.7229      2.00000
    220      -1.6634      2.00000
    221      -1.6613      2.00000
    222      -1.6306      2.00000
    223      -1.6294      2.00000
    224      -1.6281      2.00000
    225      -1.6268      2.00000
    226      -1.6182      2.00000
    227      -1.6117      2.00000
    228      -1.5198      2.00000
    229      -1.5171      2.00000
    230      -1.5170      2.00000
    231      -1.5145      2.00000
    232      -1.4658      2.00000
    233      -1.3719      2.00000
    234      -1.3104      2.00000
    235      -1.3076      2.00000
    236      -1.2046      2.00000
    237      -1.2039      2.00000
    238      -1.2024      2.00000
    239      -1.2015      2.00000
    240      -1.1342      2.00000
    241      -1.1316      2.00000
    242      -1.0277      2.00000
    243      -1.0213      2.00000
    244      -1.0186      2.00000
    245      -1.0138      2.00000
    246      -0.9851      2.00000
    247      -0.9807      2.00000
    248      -0.9708      2.00000
    249      -0.9696      2.00000
    250      -0.9659      2.00000
    251      -0.9641      2.00000
    252      -0.8637      2.00000
    253      -0.6385      2.00000
    254      -0.6352      2.00000
    255      -0.5789      2.00000
    256      -0.5779      2.00000
    257      -0.5778      2.00000
    258      -0.5774      2.00000
    259      -0.5245      2.00000
    260      -0.5237      2.00000
    261      -0.5199      2.00000
    262      -0.5189      2.00000
    263      -0.5108      2.00000
    264      -0.5095      2.00000
    265      -0.5086      2.00000
    266      -0.5079      2.00000
    267      -0.3822      2.00000
    268      -0.3790      2.00000
    269      -0.2624      2.00000
    270      -0.2605      2.00000
    271      -0.2578      2.00000
    272      -0.2567      2.00000
    273      -0.1665      2.00000
    274      -0.1621      2.00000
    275      -0.0972      2.00000
    276      -0.0955      2.00000
    277      -0.0705      2.00000
    278      -0.0683      2.00000
    279       0.0207      2.00000
    280       0.0232      2.00000
    281       0.0254      2.00000
    282       0.0259      2.00000
    283       0.1016      2.00000
    284       0.1024      2.00000
    285       0.1033      2.00000
    286       0.1050      2.00000
    287       0.4263      2.00000
    288       0.4276      2.00000
    289       0.4283      2.00000
    290       0.4296      2.00000
    291       0.6000      2.00000
    292       0.6001      2.00000
    293       0.6013      2.00000
    294       0.6025      2.00000
    295       0.6476      2.00000
    296       0.6524      2.00000
    297       1.6892      2.00050
    298       2.0880      1.99205
    299       2.4946     -0.07083
    300       2.4968     -0.07091
    301       2.7569     -0.00212
    302       2.7600     -0.00197
    303       3.0167     -0.00000
    304       3.0189     -0.00000
    305       3.3131     -0.00000
    306       3.3167     -0.00000
    307       3.3172     -0.00000
    308       3.3181     -0.00000
    309       3.3192     -0.00000
    310       3.3211     -0.00000
    311       3.4201     -0.00000
    312       3.4208     -0.00000
    313       3.4220     -0.00000
    314       3.4225     -0.00000
    315       3.6460     -0.00000
    316       3.6495     -0.00000
    317       3.6619     -0.00000
    318       3.6644     -0.00000
    319       3.6670     -0.00000
    320       3.6694     -0.00000
    321       3.6993     -0.00000
    322       3.7001     -0.00000
    323       3.7092     -0.00000
    324       3.7120     -0.00000
    325       3.7804     -0.00000
    326       3.7808     -0.00000
    327       3.7827     -0.00000
    328       3.7853     -0.00000
    329       4.0664     -0.00000
    330       4.0680     -0.00000
    331       4.0696     -0.00000
    332       4.0698     -0.00000
    333       4.1160     -0.00000
    334       4.1170     -0.00000
    335       4.2085     -0.00000
    336       4.2105     -0.00000
    337       4.2189     -0.00000
    338       4.2210     -0.00000
    339       4.3972     -0.00000
    340       4.4003     -0.00000
    341       4.4018     -0.00000
    342       4.4043     -0.00000
    343       4.4954     -0.00000
    344       4.4983     -0.00000
    345       4.4989     -0.00000
    346       4.4999     -0.00000
    347       4.5009     -0.00000
    348       4.5012     -0.00000
    349       4.5500     -0.00000
    350       4.5506     -0.00000
    351       4.5514     -0.00000
    352       4.5530     -0.00000
    353       4.5957     -0.00000
    354       4.6079     -0.00000
    355       4.8286     -0.00000
    356       4.8310     -0.00000
    357       4.8350     -0.00000
    358       4.8360     -0.00000
    359       4.9520     -0.00000
    360       4.9569     -0.00000
    361       4.9991     -0.00000
    362       4.9993     -0.00000
    363       5.0000     -0.00000
    364       5.0007     -0.00000
    365       5.0051     -0.00000
    366       5.0090     -0.00000
    367       5.1313     -0.00000
    368       5.1333     -0.00000
    369       5.1390     -0.00000
    370       5.1412     -0.00000
    371       5.1557     -0.00000
    372       5.1622     -0.00000
    373       5.3212     -0.00000
    374       5.3323     -0.00000
    375       5.3523     -0.00000
    376       5.3539     -0.00000
    377       5.3570     -0.00000
    378       5.3582     -0.00000
    379       5.4178     -0.00000
    380       5.4182     -0.00000
    381       5.4191     -0.00000
    382       5.4225     -0.00000
    383       5.6499     -0.00000
    384       5.6516     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.861  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.255  -0.000   0.000   7.934  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003   0.000   0.000   0.000  -0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.001  -0.003  -0.002   2.892   0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23732.91783-33819.07918 24156.52251    52.62553   -61.17943   103.21709
  Hartree 30598.28467-24648.69059 29911.88808    35.63896   -51.70317    72.67324
  E(xc)   -2173.97077 -2177.39878 -2171.04646     0.06038    -0.04083     0.07945
  Local  -61753.17177 50960.10539-61409.10589   -86.32946   111.21646  -173.48391
  n-local  2964.06780  2972.51811  2983.24315     0.62562     0.27497     0.83845
  augment  -398.29071  -385.44233  -397.50238    -0.06300     0.08248    -0.09951
  Kinetic  6762.17225  6816.46871  6613.34215    -2.47644     0.99590    -3.14723
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.6396951    -19.1676675    -50.3078431      0.0815883     -0.3536120      0.0775792
  in kB       -2.5015791     -8.5021328    -22.3148677      0.0361898     -0.1568504      0.0344115
  external PRESSURE =     -11.1061932 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.174E-01 0.273E+02 0.168E+01   0.196E-01 -.272E+02 -.174E+01   -.256E-02 -.375E-01 0.763E-01   0.962E-05 0.217E-03 -.423E-04
   -.134E-01 -.163E+02 0.172E+01   0.132E-01 0.162E+02 -.167E+01   -.106E-03 0.577E-01 -.757E-01   0.999E-05 -.544E-04 -.822E-04
   -.354E-01 0.272E+02 0.157E+01   0.347E-01 -.272E+02 -.154E+01   -.434E-03 -.507E-01 -.726E-01   0.380E-04 0.109E-03 0.530E-04
   -.103E-01 -.166E+02 0.831E+00   0.979E-02 0.166E+02 -.866E+00   -.489E-03 0.616E-01 0.669E-01   0.283E-04 -.751E-04 -.750E-04
   0.713E+00 -.150E+03 -.381E+02   -.729E+00 0.148E+03 0.393E+02   -.291E-02 0.150E+01 -.121E+01   0.225E-04 -.103E-02 -.222E-03
   0.226E+01 0.165E+03 0.612E+02   -.226E+01 -.163E+03 -.624E+02   0.747E-02 -.145E+01 0.115E+01   0.276E-03 -.151E-02 0.183E-02
   0.198E+01 -.144E+03 0.650E+02   -.198E+01 0.143E+03 -.663E+02   0.224E-01 0.145E+01 0.129E+01   0.445E-04 -.136E-02 0.343E-03
   0.254E+01 0.169E+03 -.479E+02   -.252E+01 -.167E+03 0.492E+02   -.415E-03 -.145E+01 -.128E+01   0.152E-03 -.133E-02 -.723E-03
   0.183E+00 0.108E+03 0.622E+01   -.158E+00 -.109E+03 -.683E+01   -.174E-01 0.328E+00 0.623E+00   0.450E-04 -.206E-03 0.288E-03
   0.110E+00 -.100E+03 0.395E+01   -.746E-01 0.101E+03 -.334E+01   -.230E-01 -.380E+00 -.633E+00   0.244E-04 -.521E-03 0.135E-03
   0.688E-01 0.107E+03 0.187E+01   -.240E-01 -.107E+03 -.132E+01   -.245E-01 0.330E+00 -.548E+00   0.715E-04 0.281E-04 0.119E-03
   0.268E+00 -.103E+03 0.487E+01   -.208E+00 0.104E+03 -.542E+01   -.477E-01 -.319E+00 0.564E+00   0.125E-03 -.758E-03 0.148E-03
   -.999E-01 -.589E+02 0.325E+01   0.901E-01 0.588E+02 -.325E+01   0.770E-02 0.330E-01 0.317E-01   0.330E-04 -.386E-03 -.411E-04
   -.117E+00 0.710E+02 0.246E+01   0.940E-01 -.710E+02 -.243E+01   0.143E-01 0.380E-01 -.759E-01   -.247E-04 0.502E-03 -.243E-04
   -.751E-01 -.575E+02 0.334E+01   0.688E-01 0.575E+02 -.337E+01   0.616E-02 0.589E-01 -.137E-01   0.689E-04 -.318E-03 -.143E-03
   -.762E-01 0.719E+02 0.876E+00   0.770E-01 -.718E+02 -.864E+00   -.225E-02 -.869E-02 0.413E-01   0.967E-04 0.557E-03 0.488E-05
   -.276E-01 0.272E+02 -.814E+00   0.252E-01 -.271E+02 0.766E+00   0.261E-03 -.610E-01 0.733E-01   0.418E-05 0.328E-04 0.720E-04
   -.247E-01 -.145E+02 0.239E+00   0.258E-01 0.144E+02 -.188E+00   -.118E-02 0.485E-01 -.710E-01   0.120E-04 -.216E-03 0.722E-04
   -.868E-02 0.273E+02 -.142E+01   0.102E-01 -.273E+02 0.145E+01   -.217E-02 -.679E-01 -.637E-01   0.130E-04 0.732E-04 0.762E-04
   -.292E-01 -.148E+02 0.116E+01   0.284E-01 0.147E+02 -.120E+01   -.370E-04 0.640E-01 0.727E-01   0.191E-04 -.145E-03 -.292E-04
   0.820E-02 -.133E+03 -.580E+02   -.254E-01 0.131E+03 0.593E+02   0.834E-02 0.145E+01 -.124E+01   0.197E-03 0.986E-04 -.131E-02
   0.156E+01 0.151E+03 0.522E+02   -.153E+01 -.149E+03 -.535E+02   -.332E-01 -.142E+01 0.127E+01   0.114E-03 0.972E-03 -.364E-03
   0.111E+01 -.141E+03 0.398E+02   -.115E+01 0.140E+03 -.411E+02   0.267E-01 0.147E+01 0.128E+01   -.108E-03 -.133E-02 -.538E-03
   0.185E+01 0.153E+03 -.470E+02   -.186E+01 -.152E+03 0.483E+02   0.112E-01 -.137E+01 -.125E+01   0.932E-04 0.994E-03 -.282E-03
   0.518E-01 0.105E+03 -.320E+00   -.288E-01 -.105E+03 -.275E+00   -.174E-01 0.298E+00 0.624E+00   -.204E-04 0.595E-03 -.200E-03
   -.174E+00 -.895E+02 -.730E+00   0.197E+00 0.898E+02 0.135E+01   -.861E-02 -.324E+00 -.636E+00   0.600E-04 -.166E-03 -.385E-04
   0.257E+00 0.107E+03 -.577E+01   -.208E+00 -.107E+03 0.632E+01   -.357E-01 0.343E+00 -.578E+00   0.329E-04 0.769E-03 -.299E-04
   0.790E-01 -.920E+02 0.624E+01   -.462E-01 0.922E+02 -.678E+01   -.244E-01 -.302E+00 0.557E+00   0.327E-04 -.223E-03 -.694E-04
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   0.438E+02 -.802E+02 -.287E+02   -.491E+02 0.809E+02 0.334E+02   0.535E+01 -.657E+00 -.473E+01   0.958E-03 -.576E-03 -.648E-03
   0.441E+02 -.850E+02 0.329E+02   -.494E+02 0.858E+02 -.376E+02   0.537E+01 -.849E+00 0.471E+01   -.329E-03 -.322E-03 -.311E-03
   0.438E+02 -.887E+02 -.385E+02   -.492E+02 0.895E+02 0.433E+02   0.541E+01 -.777E+00 -.475E+01   -.398E-03 -.224E-03 0.498E-03
   0.435E+02 -.909E+02 0.258E+02   -.489E+02 0.917E+02 -.305E+02   0.540E+01 -.757E+00 0.470E+01   0.333E-03 -.240E-03 0.422E-04
   0.428E+02 -.931E+02 -.282E+02   -.481E+02 0.938E+02 0.329E+02   0.537E+01 -.727E+00 -.474E+01   0.207E-03 -.421E-03 -.264E-04
   -.882E+01 -.418E+02 0.887E+01   0.983E+01 0.463E+02 -.118E+02   -.101E+01 -.456E+01 0.296E+01   -.187E-03 0.322E-03 0.518E-03
   0.585E+02 -.150E+02 -.431E+02   -.636E+02 0.155E+02 0.451E+02   0.504E+01 -.477E+00 -.198E+01   -.192E-05 -.599E-04 0.548E-03
   -.377E+02 -.113E+02 -.685E+02   0.410E+02 0.114E+02 0.727E+02   -.338E+01 -.980E-01 -.417E+01   -.203E-03 -.995E-04 0.494E-03
   -.349E+02 -.233E+02 -.657E+02   0.382E+02 0.224E+02 0.698E+02   -.333E+01 0.879E+00 -.410E+01   -.827E-04 0.807E-04 0.408E-03
   0.610E+02 -.287E+02 -.415E+02   -.661E+02 0.288E+02 0.435E+02   0.505E+01 -.103E+00 -.199E+01   -.823E-04 0.272E-04 0.465E-03
   0.804E+00 0.274E+01 0.140E+02   -.447E+00 -.712E+01 -.173E+02   -.351E+00 0.443E+01 0.330E+01   -.167E-03 -.419E-03 0.351E-03
   -.146E+02 -.378E+02 -.119E+02   0.165E+02 0.421E+02 0.149E+02   -.184E+01 -.430E+01 -.296E+01   -.296E-03 0.785E-03 0.120E-03
   -.228E+02 -.101E+02 0.742E+02   0.250E+02 0.105E+02 -.791E+02   -.225E+01 -.418E+00 0.486E+01   -.307E-03 0.305E-03 -.529E-03
   0.641E+02 -.133E+02 0.246E+02   -.696E+02 0.140E+02 -.253E+02   0.541E+01 -.657E+00 0.616E+00   -.238E-03 0.273E-03 -.217E-03
   0.665E+02 -.255E+02 0.270E+02   -.720E+02 0.256E+02 -.276E+02   0.543E+01 -.901E-01 0.630E+00   -.237E-03 -.533E-04 -.103E-03
   -.200E+02 -.230E+02 0.761E+02   0.222E+02 0.226E+02 -.810E+02   -.219E+01 0.389E+00 0.488E+01   -.260E-03 -.399E-04 -.432E-03
   -.614E+01 0.530E+01 -.580E+01   0.739E+01 -.998E+01 0.843E+01   -.126E+01 0.471E+01 -.266E+01   -.291E-03 -.782E-03 0.287E-03
   -.387E+02 -.264E+02 0.287E+01   0.405E+02 0.289E+02 -.294E+01   -.180E+01 -.243E+01 0.668E-01   0.255E-03 0.356E-03 0.441E-03
   -.346E+02 -.106E+02 0.532E+01   0.360E+02 0.800E+01 -.557E+01   -.145E+01 0.263E+01 0.239E+00   0.126E-03 -.515E-03 0.475E-03
   -.179E+02 -.981E+02 -.237E+02   0.202E+02 0.982E+02 0.148E+02   -.227E+01 -.138E+00 0.882E+01   0.255E-02 -.357E-03 0.469E-02
   -.250E+02 -.854E+02 0.304E+02   0.301E+02 0.848E+02 -.229E+02   -.503E+01 0.570E+00 -.750E+01   -.142E-03 0.371E-03 -.273E-02
   0.137E+02 -.110E+03 -.131E+03   -.142E+02 0.113E+03 0.133E+03   0.520E+00 -.268E+01 -.222E+01   -.847E-03 -.224E-03 0.403E-02
   0.321E+02 -.459E+02 -.119E+03   -.330E+02 0.430E+02 0.121E+03   0.911E+00 0.278E+01 -.201E+01   -.527E-03 -.489E-03 0.304E-02
   0.326E+02 -.102E+03 0.112E+03   -.335E+02 0.105E+03 -.114E+03   0.107E+01 -.287E+01 0.182E+01   -.273E-02 0.627E-03 -.173E-02
   0.498E+02 -.387E+02 0.124E+03   -.511E+02 0.360E+02 -.126E+03   0.141E+01 0.261E+01 0.199E+01   -.232E-02 0.664E-04 -.108E-02
 -----------------------------------------------------------------------------------------------
   0.456E+03 -.427E+00 -.840E+00   0.227E-12 -.156E-11 0.284E-13   -.456E+03 0.592E+00 0.948E+00   0.432E-01 -.202E-01 0.158E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.000047      0.002311      0.021964
      0.00000     12.39458      3.05075         0.000055      0.012879     -0.025110
      1.93346     10.46111      5.78509        -0.000824     -0.012926     -0.036655
      1.93346     12.39458      1.68358        -0.000677      0.016604      0.031342
      0.03506     18.23326      4.40582        -0.018694      0.066267      0.009650
      0.02524      4.62662      3.06291         0.010385     -0.042205     -0.038807
      1.96665     18.24661      5.79692         0.016887      0.016025      0.002179
      1.95801      4.61308      1.67106         0.019121     -0.021708      0.000044
     -0.00936      6.59667      4.40616         0.008176      0.016992      0.012840
     -0.00194     16.26408      3.06332         0.012425     -0.043601     -0.026402
      1.92687      6.58948      5.79447         0.020655      0.001118     -0.006440
      1.93162     16.26643      1.67001         0.012416     -0.013003      0.013633
      0.00000     14.32804      4.41792        -0.001813     -0.039067      0.035303
      0.00000      8.52765      3.05075        -0.008574      0.079124     -0.052269
      1.93346     14.32804      5.78509         0.000189     -0.021255     -0.045658
      1.93346      8.52765      1.68358        -0.001022      0.052973      0.052291
      0.00000     10.46111      9.88659        -0.001752     -0.013405      0.024959
      0.00000     12.39458      8.51942         0.000245      0.009653     -0.020687
      1.93346     10.46111     11.25376        -0.000343     -0.015811     -0.028017
      1.93346     12.39458      7.15225        -0.000439      0.016828      0.033409
      0.02915     18.22600      9.88002        -0.008393      0.045069     -0.001238
      0.03451      4.61986      8.52488        -0.003911     -0.035036     -0.005046
      1.96352     18.23570     11.26691        -0.010081      0.031692     -0.000748
      1.96799      4.61024      7.13695        -0.002068      0.016176      0.023130
     -0.00038      6.59206      9.87059         0.005879     -0.000969      0.028177
     -0.00422     16.25841      8.52977         0.014442      0.007483     -0.016381
      1.93163      6.58861     11.26682         0.013712      0.010528     -0.023922
      1.93239     16.26725      7.13985         0.008745     -0.011824      0.015557
      0.00000     14.32804      9.88659        -0.004694     -0.070125      0.048051
      0.00000      8.52765      8.51942         0.003977      0.054930     -0.050055
      1.93346     14.32804     11.25376        -0.002370     -0.045314     -0.040925
      1.93346      8.52765      7.15225        -0.004518      0.030879      0.033756
      0.00000     10.46111     15.35526        -0.000148     -0.010376      0.032883
      0.00000     12.39458     13.98809        -0.000209      0.017999     -0.030088
      1.93346     10.46111      0.31642        -0.002993     -0.004121     -0.037876
      1.93346     12.39458     12.62092        -0.001419      0.009945      0.035472
      0.03438     18.23822     15.34957        -0.011876      0.037295     -0.028217
      0.02977      4.62602     13.99177         0.006494     -0.027537     -0.005076
      1.97067     18.24379      0.32824        -0.014187      0.037330      0.007557
      1.96718      4.61139     12.60813        -0.012834     -0.020028     -0.002282
     -0.00519      6.59480     15.34368         0.008188     -0.011493      0.033509
     -0.00470     16.26483     14.00346         0.008393     -0.011081     -0.024788
      1.93011      6.59272      0.32933         0.012098     -0.023220     -0.023270
      1.93029     16.26109     12.61239         0.011059      0.011751      0.013472
      0.00000     14.32804     15.35526        -0.006298     -0.051761      0.056090
      0.00000      8.52765     13.98809        -0.007840      0.067229     -0.047873
      1.93346     14.32804      0.31642        -0.003744     -0.023150     -0.056309
      1.93346      8.52765     12.62092        -0.002801      0.019366      0.054324
      3.86693     10.46111      4.41792        -0.001926     -0.003304      0.031819
      3.86693     12.39458      3.05075         0.000088      0.013375     -0.031521
      5.80039     10.46111      5.78509         0.000285     -0.011456     -0.035514
      5.80039     12.39458      1.68358        -0.000122      0.017219      0.033846
      3.90199     18.24121      4.40477        -0.021384      0.006926     -0.000548
      3.89454      4.60475      3.05874        -0.014325      0.029174      0.004985
      5.83377     18.24331      5.79187        -0.033312     -0.002708     -0.004968
      5.82823      4.60566      1.67153        -0.026884     -0.008804     -0.001384
      3.86027      6.58901      4.39929         0.000977     -0.028506      0.032655
      3.86480     16.26313      3.06194         0.009774      0.016112     -0.012404
      5.79251      6.59131      5.79820        -0.012920      0.005461     -0.032400
      5.79935     16.26740      1.66935        -0.010281     -0.022940      0.022285
      3.86693     14.32804      4.41792        -0.001113     -0.035161      0.041852
      3.86693      8.52765      3.05075        -0.003278      0.051794     -0.058745
      5.80039     14.32804      5.78509        -0.004094     -0.029124     -0.050325
      5.80039      8.52765      1.68358        -0.004712      0.036469      0.048696
      3.86693     10.46111      9.88659        -0.001271     -0.013949      0.030631
      3.86693     12.39458      8.51942        -0.001321      0.013853     -0.029478
      5.80039     10.46111     11.25376        -0.000106     -0.014143     -0.026985
      5.80039     12.39458      7.15225         0.000439      0.017696      0.033569
      3.89698     18.24271      9.87536        -0.022652     -0.001311      0.013775
      3.90047      4.61696      8.52911        -0.007454     -0.015879     -0.016927
      5.82791     18.24059     11.26540        -0.003592      0.027100      0.003985
      5.83181      4.61611      7.14082        -0.017818      0.019392      0.024884
      3.86379      6.59244      9.87189         0.005026     -0.011142      0.026461
      3.86621     16.26438      8.53429        -0.002380      0.015026     -0.035690
      5.79913      6.59345     11.26189        -0.005290      0.005000     -0.019026
      5.79786     16.26863      7.13584        -0.001091     -0.036816      0.032555
      3.86693     14.32804      9.88659         0.001848     -0.045629      0.053670
      3.86693      8.52765      8.51942        -0.004046      0.049978     -0.054266
      5.80039     14.32804     11.25376        -0.003818     -0.039337     -0.041789
      5.80039      8.52765      7.15225        -0.009537      0.051531      0.048497
      3.86693     10.46111     15.35526         0.000648     -0.012851      0.040308
      3.86693     12.39458     13.98809        -0.000115      0.017948     -0.035913
      5.80039     10.46111      0.31642        -0.000171     -0.007124     -0.042190
      5.80039     12.39458     12.62092         0.000698      0.013298      0.037801
      3.90291     18.24238     15.34287        -0.032502      0.032977     -0.007259
      3.89985      4.61600     13.99783        -0.006943     -0.009349     -0.019628
      5.83270     18.24319      0.32667         0.000715      0.027675      0.014430
      5.83003      4.62077     12.60516         0.001977     -0.025765      0.013280
      3.86508      6.59154     15.34157        -0.012151     -0.011748      0.045949
      3.86492     16.26512     14.00446         0.000256     -0.013586     -0.035816
      5.79533      6.58614      0.33464         0.010082      0.018947     -0.041449
      5.79556     16.26548     12.60752         0.003140     -0.010295      0.032268
      3.86693     14.32804     15.35526        -0.000012     -0.045499      0.067970
      3.86693      8.52765     13.98809         0.000269      0.048527     -0.054934
      5.80039     14.32804      0.31642         0.002589     -0.025487     -0.053504
      5.80039      8.52765     12.62092         0.000896      0.037429      0.051170
      7.33299     24.93795      8.61810         0.027575     -0.014823     -0.067514
      0.10955      3.34050      4.15881        -0.037665     -0.080790      0.016541
      2.03822      3.31435      0.58651         0.003637     -0.000469      0.027756
      0.11087      3.32162      9.60949        -0.009482     -0.013334     -0.013175
      2.04328      3.30631      6.06071        -0.042171     -0.005742     -0.037394
      0.10516      3.32598     15.07287        -0.031191     -0.039664      0.013563
      2.04384      3.30753     11.52996         0.012232      0.014541      0.026212
      3.98140      3.30683      4.14331        -0.081535     -0.020534      0.029661
      5.90293      3.30806      0.58694         0.056698      0.010754      0.051389
      3.98204      3.31192      9.60511        -0.044217     -0.007090      0.007477
      5.89756      3.31706      6.06025        -0.013414     -0.022382     -0.048369
      3.98497      3.31192     15.07556        -0.075720     -0.010993      0.031787
      5.90476      3.31459     11.53082         0.037015      0.009560      0.023457
      0.10746     19.52457      3.31297         0.021037      0.032631      0.048570
      2.04283     19.54887      6.87751        -0.005041     -0.016685     -0.024535
      0.10483     19.52326      8.79362        -0.017575      0.035767      0.015335
      2.03709     19.53893     12.34676         0.044994     -0.013033     -0.066368
      0.10173     19.53627     14.26337         0.020643     -0.004229      0.041023
      2.04135     19.54706      1.40785         0.030248     -0.026694     -0.050507
      3.98505     19.54309      3.32383        -0.035528      0.005418      0.030799
      5.89094     19.54484      6.87083         0.040905      0.016856      0.007943
      3.97937     19.54551      8.79603        -0.039203      0.002509      0.001244
      5.90504     19.54581     12.34278         0.045423     -0.018254     -0.063115
      3.97637     19.54254     14.25865        -0.019537     -0.016070      0.030542
      5.90052     19.54646      1.40530         0.042663     -0.018123     -0.046220
      7.07587      3.25658      4.80026         0.031603      0.003678     -0.007799
      1.27937      3.24028     -0.06397        -0.009267      0.007540     -0.010562
      7.08139      3.24647     10.25412         0.005354     -0.005103      0.013803
      1.28149      3.24153      5.40822         0.046966      0.006054      0.032818
      7.07273      3.24668     15.71488         0.044103     -0.005670      0.003259
      1.28527      3.23592     10.87923        -0.012574      0.001325     -0.007879
      3.21748      3.21886      4.78969         0.053568      0.030377     -0.045036
      5.14607      3.23863     -0.06644        -0.020933     -0.000847     -0.017942
      3.21765      3.22834     10.24829         0.029554      0.008309     -0.004850
      5.13709      3.25064      5.40628         0.057290     -0.009671      0.029794
      3.22287      3.23023     15.72393         0.038919      0.018298     -0.042975
      5.14503      3.23782     10.88256        -0.007464      0.002838     -0.024288
      7.07589     19.60550      2.67127        -0.010764     -0.004149     -0.020148
      1.28375     19.62076      7.52855        -0.009384     -0.007827     -0.010247
      7.06884     19.60768      8.15849         0.031345     -0.003354     -0.023463
      1.27468     19.61838     12.99019        -0.035632     -0.007632      0.041021
      7.07207     19.60649     13.61835         0.002527      0.010562     -0.021196
      1.27967     19.61379      2.05600        -0.015622      0.000786      0.020787
      3.21829     19.63190      2.68492         0.006233     -0.020396     -0.010491
      5.13018     19.60621      7.52221         0.029375      0.008161      0.002712
      3.21742     19.63338      8.14927         0.016327     -0.025487      0.026329
      5.14481     19.62306     12.99011        -0.031546     -0.004517      0.030260
      3.21141     19.61773     13.61426         0.016150     -0.008990      0.002514
      5.14060     19.61718      2.05521        -0.005392     -0.001341      0.021722
      6.69308     27.02608     10.39931        -0.002476     -0.067340      0.045950
      5.46325     26.21646     11.40570        -0.039700      0.005294     -0.020094
      7.18520     26.14048     11.86725        -0.026201     -0.008011      0.026751
      7.00853     23.53122     11.76884        -0.042383      0.005530      0.011216
      5.29199     23.73560     11.32174        -0.032344     -0.006148     -0.023907
      6.39328     22.83485     10.24554         0.006737      0.052350      0.052426
      6.41335     27.15612      7.14818        -0.017543     -0.041512     -0.040361
      6.50432     26.39034      5.54096        -0.035233     -0.012132     -0.013763
      4.95442     26.43633      6.42165        -0.136124      0.017882      0.006752
      4.78907     23.91413      6.33921        -0.120006     -0.003422      0.004768
      6.33570     23.81638      5.45517        -0.040623      0.016452      0.000586
      6.13960     22.96500      7.00837        -0.005271      0.021669     -0.029606
      0.46791     26.15533      8.58766        -0.004418     -0.014257     -0.003780
      0.29680     23.61869      8.49963        -0.004766      0.025838     -0.006141
      6.65100     24.92691     10.20571         0.002010      0.010376      0.010865
      6.37346     25.05065      7.18311         0.052923      0.005990      0.028094
      6.48948     26.12726     11.00402         0.065042      0.091939     -0.038033
      6.32036     23.70635     10.91613         0.064511     -0.094168     -0.018392
      6.04264     26.31134      6.54585         0.170521      0.060340      0.047838
      5.88448     23.88860      6.46594         0.131759     -0.069171      0.004460
 -----------------------------------------------------------------------------------
    total drift:                               -0.050662      0.144623      0.124514


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7252068624 eV

  energy  without entropy=     -902.8155050445  energy(sigma->0) =     -902.75530626
 
 d Force = 0.2864230E-02[-0.306E-04, 0.576E-02]  d Energy = 0.2864551E-02-0.321E-06
 d Force =-0.1659058E+02[-0.165E+02,-0.167E+02]  d Ewald  =-0.1659048E+02-0.102E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  108(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2044242E-02  (-0.5139882E-01)
 number of electron     596.0000009 magnetization 
 augmentation part       -4.7202004 magnetization 

  free energy =  -0.902727252070E+03  energy without entropy=  -0.902817079723E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  108(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9361670E-03  (-0.1073059E-02)
 number of electron     596.0000009 magnetization 
 augmentation part       -4.7208345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1554
  1.1554

  free energy =  -0.902728188237E+03  energy without entropy=  -0.902819194284E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  108(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.3243775E-04  (-0.2788985E-04)
 number of electron     596.0000009 magnetization 
 augmentation part       -4.7216677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3470
  0.8782  1.8158

  free energy =  -0.902728155800E+03  energy without entropy=  -0.902817076285E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  108(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.9345970E-04  (-0.3378684E-04)
 number of electron     596.0000009 magnetization 
 augmentation part       -4.7191108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2620
  2.4455  0.9845  0.3559

  free energy =  -0.902728249259E+03  energy without entropy=  -0.902821967873E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  108(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1229834E-03  (-0.1492444E-04)
 number of electron     596.0000009 magnetization 
 augmentation part       -4.7206992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1970
  2.4747  0.9781  0.9781  0.3571

  free energy =  -0.902728126276E+03  energy without entropy=  -0.902818489717E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  108(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.7004906E-05  (-0.3391862E-05)
 number of electron     596.0000009 magnetization 
 augmentation part       -4.7206992 magnetization 

  free energy =  -0.902728133281E+03  energy without entropy=  -0.902818441068E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6401       2 -87.6404       3 -87.6429       4 -87.6434       5 -88.0217
       6 -88.0230       7 -88.0303       8 -88.0298       9 -87.6228      10 -87.6269
      11 -87.6294      12 -87.6282      13 -87.6490      14 -87.6467      15 -87.6527
      16 -87.6517      17 -87.6428      18 -87.6418      19 -87.6451      20 -87.6443
      21 -88.0143      22 -88.0202      23 -88.0234      24 -88.0210      25 -87.6277
      26 -87.6217      27 -87.6291      28 -87.6302      29 -87.6495      30 -87.6502
      31 -87.6544      32 -87.6532      33 -87.6416      34 -87.6418      35 -87.6441
      36 -87.6443      37 -88.0167      38 -88.0128      39 -88.0226      40 -88.0245
      41 -87.6256      42 -87.6267      43 -87.6284      44 -87.6267      45 -87.6479
      46 -87.6499      47 -87.6520      48 -87.6559      49 -87.6442      50 -87.6431
      51 -87.6436      52 -87.6434      53 -88.0238      54 -88.0359      55 -88.0158
      56 -88.0283      57 -87.6302      58 -87.6252      59 -87.6262      60 -87.6295
      61 -87.6506      62 -87.6514      63 -87.6516      64 -87.6531      65 -87.6449
      66 -87.6456      67 -87.6435      68 -87.6445      69 -88.0313      70 -88.0216
      71 -88.0212      72 -88.0156      73 -87.6251      74 -87.6295      75 -87.6262
      76 -87.6273      77 -87.6550      78 -87.6509      79 -87.6544      80 -87.6524
      81 -87.6457      82 -87.6454      83 -87.6448      84 -87.6439      85 -88.0265
      86 -88.0300      87 -88.0192      88 -88.0159      89 -87.6294      90 -87.6258
      91 -87.6318      92 -87.6286      93 -87.6510      94 -87.6549      95 -87.6517
      96 -87.6535      97 -86.2272      98 -74.8184      99 -74.8134     100 -74.8192
     101 -74.8032     102 -74.8095     103 -74.8117     104 -74.8412     105 -74.8074
     106 -74.8260     107 -74.8077     108 -74.8371     109 -74.8112     110 -74.8104
     111 -74.8091     112 -74.8169     113 -74.8125     114 -74.8004     115 -74.7958
     116 -74.8309     117 -74.7991     118 -74.8324     119 -74.8136     120 -74.8151
     121 -74.8016     122 -38.1762     123 -38.1870     124 -38.2057     125 -38.1543
     126 -38.1949     127 -38.1992     128 -38.2007     129 -38.1846     130 -38.2167
     131 -38.1569     132 -38.2116     133 -38.2006     134 -38.1838     135 -38.1826
     136 -38.2158     137 -38.2004     138 -38.1866     139 -38.1705     140 -38.2160
     141 -38.1743     142 -38.2028     143 -38.1950     144 -38.1871     145 -38.1731
     146 -34.9926     147 -34.7443     148 -34.6935     149 -34.6850     150 -34.7405
     151 -34.9835     152 -34.9855     153 -34.6957     154 -34.7364     155 -34.7296
     156 -34.6857     157 -34.9783     158 -33.4311     159 -33.4227     160 -66.0102
     161 -66.0098     162 -52.1179     163 -52.1146     164 -52.1048     165 -52.0983
 
 
 
 E-fermi :   2.2523     XC(G=0):  -6.8072     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5014      2.00000
      2     -19.4955      2.00000
      3     -19.4736      2.00000
      4     -19.4688      2.00000
      5     -19.4673      2.00000
      6     -19.4642      2.00000
      7     -19.0198      2.00000
      8     -19.0171      2.00000
      9     -19.0161      2.00000
     10     -19.0160      2.00000
     11     -19.0145      2.00000
     12     -19.0064      2.00000
     13     -19.0037      2.00000
     14     -18.9981      2.00000
     15     -18.9976      2.00000
     16     -18.9933      2.00000
     17     -18.9926      2.00000
     18     -18.9894      2.00000
     19     -18.5971      2.00000
     20     -18.5895      2.00000
     21     -18.5871      2.00000
     22     -18.5843      2.00000
     23     -18.5498      2.00000
     24     -18.5458      2.00000
     25     -15.4348      2.00000
     26     -15.2055      2.00000
     27     -10.5300      2.00000
     28     -10.4742      2.00000
     29     -10.2433      2.00000
     30      -9.9140      2.00000
     31      -9.7740      2.00000
     32      -9.7729      2.00000
     33      -9.4651      2.00000
     34      -9.4622      2.00000
     35      -9.4458      2.00000
     36      -9.0416      2.00000
     37      -9.0381      2.00000
     38      -8.9259      2.00000
     39      -8.7531      2.00000
     40      -8.6177      2.00000
     41      -8.6143      2.00000
     42      -8.4031      2.00000
     43      -8.4025      2.00000
     44      -8.3520      2.00000
     45      -8.2867      2.00000
     46      -8.2855      2.00000
     47      -8.2688      2.00000
     48      -8.2650      2.00000
     49      -8.1321      2.00000
     50      -8.1291      2.00000
     51      -8.1261      2.00000
     52      -8.1223      2.00000
     53      -8.1136      2.00000
     54      -8.1123      2.00000
     55      -8.1030      2.00000
     56      -8.0540      2.00000
     57      -8.0439      2.00000
     58      -8.0354      2.00000
     59      -8.0288      2.00000
     60      -8.0249      2.00000
     61      -8.0242      2.00000
     62      -8.0235      2.00000
     63      -8.0188      2.00000
     64      -7.8176      2.00000
     65      -7.8129      2.00000
     66      -7.8110      2.00000
     67      -7.8083      2.00000
     68      -7.7922      2.00000
     69      -7.7813      2.00000
     70      -7.6797      2.00000
     71      -7.4376      2.00000
     72      -7.4308      2.00000
     73      -7.4030      2.00000
     74      -7.4008      2.00000
     75      -7.3994      2.00000
     76      -7.3976      2.00000
     77      -7.1976      2.00000
     78      -7.1884      2.00000
     79      -7.1854      2.00000
     80      -7.1762      2.00000
     81      -6.9993      2.00000
     82      -6.9975      2.00000
     83      -6.9733      2.00000
     84      -6.8852      2.00000
     85      -6.8828      2.00000
     86      -6.7825      2.00000
     87      -6.7817      2.00000
     88      -6.7810      2.00000
     89      -6.7808      2.00000
     90      -6.4475      2.00000
     91      -6.1913      2.00000
     92      -6.1830      2.00000
     93      -6.1649      2.00000
     94      -6.1612      2.00000
     95      -6.1323      2.00000
     96      -6.1024      2.00000
     97      -6.0984      2.00000
     98      -6.0530      2.00000
     99      -6.0524      2.00000
    100      -6.0479      2.00000
    101      -6.0478      2.00000
    102      -6.0469      2.00000
    103      -5.6961      2.00000
    104      -5.4828      2.00000
    105      -5.4711      2.00000
    106      -5.4286      2.00000
    107      -5.4217      2.00000
    108      -5.3885      2.00000
    109      -5.3880      2.00000
    110      -5.3844      2.00000
    111      -5.3837      2.00000
    112      -5.1211      2.00000
    113      -5.1208      2.00000
    114      -5.1201      2.00000
    115      -5.1200      2.00000
    116      -5.0894      2.00000
    117      -5.0149      2.00000
    118      -5.0137      2.00000
    119      -4.8648      2.00000
    120      -4.8636      2.00000
    121      -4.8612      2.00000
    122      -4.8533      2.00000
    123      -4.6909      2.00000
    124      -4.6893      2.00000
    125      -4.6836      2.00000
    126      -4.6797      2.00000
    127      -4.6672      2.00000
    128      -4.6612      2.00000
    129      -4.6604      2.00000
    130      -4.6540      2.00000
    131      -4.6508      2.00000
    132      -4.5121      2.00000
    133      -4.3902      2.00000
    134      -4.3844      2.00000
    135      -4.3448      2.00000
    136      -4.3429      2.00000
    137      -4.2809      2.00000
    138      -4.1566      2.00000
    139      -4.1534      2.00000
    140      -4.0835      2.00000
    141      -4.0823      2.00000
    142      -4.0637      2.00000
    143      -4.0047      2.00000
    144      -3.9939      2.00000
    145      -3.8802      2.00000
    146      -3.7295      2.00000
    147      -3.7270      2.00000
    148      -3.5954      2.00000
    149      -3.5941      2.00000
    150      -3.4077      2.00000
    151      -3.4054      2.00000
    152      -3.3965      2.00000
    153      -3.3953      2.00000
    154      -3.3907      2.00000
    155      -3.3874      2.00000
    156      -3.3863      2.00000
    157      -3.3599      2.00000
    158      -3.3523      2.00000
    159      -3.3466      2.00000
    160      -3.3433      2.00000
    161      -3.3417      2.00000
    162      -3.3281      2.00000
    163      -3.0870      2.00000
    164      -3.0848      2.00000
    165      -3.0306      2.00000
    166      -2.9156      2.00000
    167      -2.9121      2.00000
    168      -2.8411      2.00000
    169      -2.8341      2.00000
    170      -2.8321      2.00000
    171      -2.8268      2.00000
    172      -2.6773      2.00000
    173      -2.6750      2.00000
    174      -2.6698      2.00000
    175      -2.6676      2.00000
    176      -2.6440      2.00000
    177      -2.5690      2.00000
    178      -2.5201      2.00000
    179      -2.5006      2.00000
    180      -2.4983      2.00000
    181      -2.4488      2.00000
    182      -2.4397      2.00000
    183      -2.4386      2.00000
    184      -2.4382      2.00000
    185      -2.4290      2.00000
    186      -2.4265      2.00000
    187      -2.4249      2.00000
    188      -2.4212      2.00000
    189      -2.4203      2.00000
    190      -2.4191      2.00000
    191      -2.3977      2.00000
    192      -2.3261      2.00000
    193      -2.3232      2.00000
    194      -2.3187      2.00000
    195      -2.3166      2.00000
    196      -2.3081      2.00000
    197      -2.1037      2.00000
    198      -2.1020      2.00000
    199      -2.0911      2.00000
    200      -2.0906      2.00000
    201      -2.0627      2.00000
    202      -2.0408      2.00000
    203      -1.9754      2.00000
    204      -1.9732      2.00000
    205      -1.9729      2.00000
    206      -1.9714      2.00000
    207      -1.9217      2.00000
    208      -1.8616      2.00000
    209      -1.8608      2.00000
    210      -1.8594      2.00000
    211      -1.8586      2.00000
    212      -1.7815      2.00000
    213      -1.7799      2.00000
    214      -1.6685      2.00000
    215      -1.6672      2.00000
    216      -1.6393      2.00000
    217      -1.5968      2.00000
    218      -1.4684      2.00000
    219      -1.4602      2.00000
    220      -1.4583      2.00000
    221      -1.3660      2.00000
    222      -1.2939      2.00000
    223      -1.2919      2.00000
    224      -1.2870      2.00000
    225      -1.2604      2.00000
    226      -1.2598      2.00000
    227      -1.2231      2.00000
    228      -1.1060      2.00000
    229      -1.1044      2.00000
    230      -1.1033      2.00000
    231      -1.1012      2.00000
    232      -1.0721      2.00000
    233      -1.0712      2.00000
    234      -1.0520      2.00000
    235      -1.0514      2.00000
    236      -1.0499      2.00000
    237      -1.0491      2.00000
    238      -0.9227      2.00000
    239      -0.9198      2.00000
    240      -0.9039      2.00000
    241      -0.8946      2.00000
    242      -0.8928      2.00000
    243      -0.8585      2.00000
    244      -0.8051      2.00000
    245      -0.8043      2.00000
    246      -0.6098      2.00000
    247      -0.6002      2.00000
    248      -0.5140      2.00000
    249      -0.5120      2.00000
    250      -0.4672      2.00000
    251      -0.4667      2.00000
    252      -0.4529      2.00000
    253      -0.4512      2.00000
    254      -0.4501      2.00000
    255      -0.4494      2.00000
    256      -0.4408      2.00000
    257      -0.3546      2.00000
    258      -0.3508      2.00000
    259      -0.3027      2.00000
    260      -0.3012      2.00000
    261      -0.2440      2.00000
    262      -0.2434      2.00000
    263      -0.2412      2.00000
    264      -0.2397      2.00000
    265      -0.1117      2.00000
    266      -0.1091      2.00000
    267      -0.0287      2.00000
    268       0.0137      2.00000
    269       0.0173      2.00000
    270       0.0744      2.00000
    271       0.1107      2.00000
    272       0.1109      2.00000
    273       0.1136      2.00000
    274       0.1163      2.00000
    275       0.1559      2.00000
    276       0.1570      2.00000
    277       0.2605      2.00000
    278       0.2633      2.00000
    279       0.3497      2.00000
    280       0.3498      2.00000
    281       0.4227      2.00000
    282       0.4245      2.00000
    283       0.4935      2.00000
    284       0.4943      2.00000
    285       0.5036      2.00000
    286       0.5037      2.00000
    287       0.5702      2.00000
    288       0.6873      2.00000
    289       0.7752      2.00000
    290       0.7771      2.00000
    291       0.7861      2.00000
    292       0.7879      2.00000
    293       0.8915      2.00000
    294       1.0099      2.00000
    295       1.3032      2.00000
    296       1.4310      2.00000
    297       1.6928      2.00055
    298       2.0829      2.00232
    299       2.3100      0.53372
    300       2.4453     -0.04212
    301       2.4466     -0.04372
    302       2.5280     -0.06506
    303       2.5294     -0.06459
    304       2.5302     -0.06431
    305       2.5319     -0.06370
    306       2.5880     -0.03901
    307       2.8121     -0.00055
    308       2.8901     -0.00006
    309       2.8915     -0.00006
    310       2.9993     -0.00000
    311       3.0960     -0.00000
    312       3.0965     -0.00000
    313       3.1910     -0.00000
    314       3.1947     -0.00000
    315       3.2025     -0.00000
    316       3.2032     -0.00000
    317       3.2795     -0.00000
    318       3.2802     -0.00000
    319       3.2821     -0.00000
    320       3.2840     -0.00000
    321       3.2882     -0.00000
    322       3.3446     -0.00000
    323       3.3479     -0.00000
    324       3.3743     -0.00000
    325       3.3747     -0.00000
    326       3.4104     -0.00000
    327       3.4115     -0.00000
    328       3.4804     -0.00000
    329       3.4849     -0.00000
    330       3.4852     -0.00000
    331       3.4867     -0.00000
    332       3.4876     -0.00000
    333       3.4905     -0.00000
    334       3.5549     -0.00000
    335       3.5563     -0.00000
    336       3.5573     -0.00000
    337       3.5590     -0.00000
    338       3.6335     -0.00000
    339       3.6353     -0.00000
    340       3.6368     -0.00000
    341       3.6391     -0.00000
    342       3.8917     -0.00000
    343       3.8932     -0.00000
    344       4.0115     -0.00000
    345       4.0378     -0.00000
    346       4.0390     -0.00000
    347       4.0407     -0.00000
    348       4.0425     -0.00000
    349       4.1299     -0.00000
    350       4.1334     -0.00000
    351       4.1343     -0.00000
    352       4.1389     -0.00000
    353       4.1393     -0.00000
    354       4.1686     -0.00000
    355       4.3640     -0.00000
    356       4.3649     -0.00000
    357       4.3655     -0.00000
    358       4.3667     -0.00000
    359       4.3726     -0.00000
    360       4.3908     -0.00000
    361       4.4297     -0.00000
    362       4.4314     -0.00000
    363       4.4627     -0.00000
    364       4.4657     -0.00000
    365       4.5271     -0.00000
    366       4.5968     -0.00000
    367       4.7341     -0.00000
    368       4.7358     -0.00000
    369       4.7554     -0.00000
    370       4.7640     -0.00000
    371       4.8117     -0.00000
    372       4.8365     -0.00000
    373       4.8368     -0.00000
    374       4.9190     -0.00000
    375       4.9470     -0.00000
    376       4.9484     -0.00000
    377       4.9514     -0.00000
    378       4.9536     -0.00000
    379       4.9823     -0.00000
    380       4.9835     -0.00000
    381       5.0515     -0.00000
    382       5.0524     -0.00000
    383       5.0805     -0.00000
    384       5.0830     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3612      2.00000
      2     -19.3558      2.00000
      3     -19.3496      2.00000
      4     -19.3442      2.00000
      5     -19.3404      2.00000
      6     -19.3353      2.00000
      7     -19.3339      2.00000
      8     -19.3312      2.00000
      9     -19.3289      2.00000
     10     -19.3238      2.00000
     11     -19.3223      2.00000
     12     -19.3186      2.00000
     13     -18.7129      2.00000
     14     -18.7087      2.00000
     15     -18.7070      2.00000
     16     -18.7063      2.00000
     17     -18.7035      2.00000
     18     -18.7006      2.00000
     19     -18.6979      2.00000
     20     -18.6957      2.00000
     21     -18.6826      2.00000
     22     -18.6767      2.00000
     23     -18.6745      2.00000
     24     -18.6712      2.00000
     25     -15.4348      2.00000
     26     -15.2055      2.00000
     27     -10.5299      2.00000
     28     -10.4742      2.00000
     29      -9.7162      2.00000
     30      -9.7153      2.00000
     31      -9.3992      2.00000
     32      -9.3962      2.00000
     33      -9.2760      2.00000
     34      -9.2755      2.00000
     35      -9.2750      2.00000
     36      -9.2737      2.00000
     37      -8.9956      2.00000
     38      -8.9932      2.00000
     39      -8.9924      2.00000
     40      -8.9890      2.00000
     41      -8.9590      2.00000
     42      -8.9542      2.00000
     43      -8.7533      2.00000
     44      -8.6363      2.00000
     45      -8.6342      2.00000
     46      -8.6333      2.00000
     47      -8.6286      2.00000
     48      -8.4790      2.00000
     49      -8.4718      2.00000
     50      -8.2825      2.00000
     51      -8.2795      2.00000
     52      -8.2786      2.00000
     53      -8.2757      2.00000
     54      -8.1030      2.00000
     55      -8.0200      2.00000
     56      -8.0194      2.00000
     57      -8.0191      2.00000
     58      -8.0181      2.00000
     59      -7.9637      2.00000
     60      -7.9613      2.00000
     61      -7.9602      2.00000
     62      -7.9594      2.00000
     63      -7.9295      2.00000
     64      -7.9222      2.00000
     65      -7.6949      2.00000
     66      -7.6936      2.00000
     67      -7.6921      2.00000
     68      -7.6916      2.00000
     69      -7.6525      2.00000
     70      -7.6517      2.00000
     71      -7.6495      2.00000
     72      -7.6483      2.00000
     73      -7.2802      2.00000
     74      -7.2718      2.00000
     75      -7.2714      2.00000
     76      -7.2678      2.00000
     77      -7.2559      2.00000
     78      -7.2495      2.00000
     79      -7.2287      2.00000
     80      -7.2244      2.00000
     81      -7.2230      2.00000
     82      -7.2207      2.00000
     83      -7.2170      2.00000
     84      -7.2156      2.00000
     85      -7.2141      2.00000
     86      -7.2095      2.00000
     87      -6.5415      2.00000
     88      -6.5411      2.00000
     89      -6.5224      2.00000
     90      -6.5180      2.00000
     91      -6.1035      2.00000
     92      -6.1023      2.00000
     93      -6.1021      2.00000
     94      -6.0985      2.00000
     95      -6.0964      2.00000
     96      -6.0953      2.00000
     97      -6.0472      2.00000
     98      -6.0085      2.00000
     99      -6.0054      2.00000
    100      -6.0033      2.00000
    101      -6.0013      2.00000
    102      -5.9204      2.00000
    103      -5.9181      2.00000
    104      -5.4858      2.00000
    105      -5.4844      2.00000
    106      -5.3259      2.00000
    107      -5.3226      2.00000
    108      -5.3163      2.00000
    109      -5.3127      2.00000
    110      -4.9929      2.00000
    111      -4.9923      2.00000
    112      -4.9913      2.00000
    113      -4.9899      2.00000
    114      -4.8507      2.00000
    115      -4.8437      2.00000
    116      -4.8072      2.00000
    117      -4.8055      2.00000
    118      -4.8054      2.00000
    119      -4.8042      2.00000
    120      -4.6671      2.00000
    121      -4.5485      2.00000
    122      -4.5477      2.00000
    123      -4.5475      2.00000
    124      -4.5470      2.00000
    125      -4.3316      2.00000
    126      -4.3300      2.00000
    127      -4.3294      2.00000
    128      -4.3273      2.00000
    129      -4.2844      2.00000
    130      -4.2816      2.00000
    131      -4.2753      2.00000
    132      -4.2384      2.00000
    133      -4.2376      2.00000
    134      -4.2355      2.00000
    135      -4.2329      2.00000
    136      -4.0668      2.00000
    137      -3.9939      2.00000
    138      -3.9277      2.00000
    139      -3.9237      2.00000
    140      -3.9223      2.00000
    141      -3.9197      2.00000
    142      -3.8811      2.00000
    143      -3.6378      2.00000
    144      -3.6321      2.00000
    145      -3.5573      2.00000
    146      -3.5565      2.00000
    147      -3.5505      2.00000
    148      -3.5493      2.00000
    149      -3.2899      2.00000
    150      -3.2887      2.00000
    151      -3.2866      2.00000
    152      -3.2847      2.00000
    153      -3.2046      2.00000
    154      -3.1959      2.00000
    155      -3.1829      2.00000
    156      -3.1736      2.00000
    157      -3.0900      2.00000
    158      -3.0875      2.00000
    159      -3.0836      2.00000
    160      -3.0830      2.00000
    161      -3.0257      2.00000
    162      -2.9938      2.00000
    163      -2.9921      2.00000
    164      -2.9888      2.00000
    165      -2.9877      2.00000
    166      -2.9517      2.00000
    167      -2.9500      2.00000
    168      -2.9465      2.00000
    169      -2.9430      2.00000
    170      -2.8953      2.00000
    171      -2.8953      2.00000
    172      -2.8943      2.00000
    173      -2.8932      2.00000
    174      -2.8671      2.00000
    175      -2.8647      2.00000
    176      -2.7640      2.00000
    177      -2.7629      2.00000
    178      -2.7331      2.00000
    179      -2.7313      2.00000
    180      -2.6131      2.00000
    181      -2.6126      2.00000
    182      -2.4512      2.00000
    183      -2.4477      2.00000
    184      -2.4220      2.00000
    185      -2.3985      2.00000
    186      -2.3408      2.00000
    187      -2.3392      2.00000
    188      -2.3377      2.00000
    189      -2.3345      2.00000
    190      -2.3190      2.00000
    191      -2.3170      2.00000
    192      -2.3161      2.00000
    193      -2.3139      2.00000
    194      -2.1714      2.00000
    195      -2.1685      2.00000
    196      -2.1660      2.00000
    197      -2.1653      2.00000
    198      -2.1479      2.00000
    199      -2.1464      2.00000
    200      -2.1440      2.00000
    201      -2.1401      2.00000
    202      -2.1389      2.00000
    203      -2.1363      2.00000
    204      -2.1332      2.00000
    205      -2.1316      2.00000
    206      -2.0660      2.00000
    207      -2.0419      2.00000
    208      -2.0384      2.00000
    209      -1.9267      2.00000
    210      -1.9246      2.00000
    211      -1.9223      2.00000
    212      -1.8848      2.00000
    213      -1.8844      2.00000
    214      -1.8811      2.00000
    215      -1.8801      2.00000
    216      -1.7293      2.00000
    217      -1.7258      2.00000
    218      -1.7254      2.00000
    219      -1.7231      2.00000
    220      -1.6638      2.00000
    221      -1.6616      2.00000
    222      -1.6314      2.00000
    223      -1.6303      2.00000
    224      -1.6290      2.00000
    225      -1.6276      2.00000
    226      -1.6184      2.00000
    227      -1.6118      2.00000
    228      -1.5205      2.00000
    229      -1.5178      2.00000
    230      -1.5176      2.00000
    231      -1.5151      2.00000
    232      -1.4666      2.00000
    233      -1.3682      2.00000
    234      -1.3104      2.00000
    235      -1.3074      2.00000
    236      -1.2050      2.00000
    237      -1.2042      2.00000
    238      -1.2026      2.00000
    239      -1.2020      2.00000
    240      -1.1350      2.00000
    241      -1.1323      2.00000
    242      -1.0287      2.00000
    243      -1.0227      2.00000
    244      -1.0193      2.00000
    245      -1.0150      2.00000
    246      -0.9850      2.00000
    247      -0.9803      2.00000
    248      -0.9706      2.00000
    249      -0.9697      2.00000
    250      -0.9661      2.00000
    251      -0.9636      2.00000
    252      -0.8561      2.00000
    253      -0.6390      2.00000
    254      -0.6355      2.00000
    255      -0.5792      2.00000
    256      -0.5782      2.00000
    257      -0.5781      2.00000
    258      -0.5776      2.00000
    259      -0.5248      2.00000
    260      -0.5240      2.00000
    261      -0.5197      2.00000
    262      -0.5188      2.00000
    263      -0.5113      2.00000
    264      -0.5099      2.00000
    265      -0.5090      2.00000
    266      -0.5083      2.00000
    267      -0.3825      2.00000
    268      -0.3789      2.00000
    269      -0.2629      2.00000
    270      -0.2610      2.00000
    271      -0.2581      2.00000
    272      -0.2572      2.00000
    273      -0.1668      2.00000
    274      -0.1629      2.00000
    275      -0.0971      2.00000
    276      -0.0956      2.00000
    277      -0.0707      2.00000
    278      -0.0689      2.00000
    279       0.0202      2.00000
    280       0.0224      2.00000
    281       0.0252      2.00000
    282       0.0260      2.00000
    283       0.1017      2.00000
    284       0.1024      2.00000
    285       0.1029      2.00000
    286       0.1049      2.00000
    287       0.4259      2.00000
    288       0.4271      2.00000
    289       0.4275      2.00000
    290       0.4291      2.00000
    291       0.5996      2.00000
    292       0.5997      2.00000
    293       0.6010      2.00000
    294       0.6022      2.00000
    295       0.6477      2.00000
    296       0.6528      2.00000
    297       1.6881      2.00049
    298       2.0875      1.99194
    299       2.4939     -0.07082
    300       2.4966     -0.07091
    301       2.7564     -0.00212
    302       2.7594     -0.00197
    303       3.0162     -0.00000
    304       3.0179     -0.00000
    305       3.3127     -0.00000
    306       3.3164     -0.00000
    307       3.3170     -0.00000
    308       3.3178     -0.00000
    309       3.3187     -0.00000
    310       3.3212     -0.00000
    311       3.4197     -0.00000
    312       3.4204     -0.00000
    313       3.4217     -0.00000
    314       3.4221     -0.00000
    315       3.6451     -0.00000
    316       3.6487     -0.00000
    317       3.6616     -0.00000
    318       3.6636     -0.00000
    319       3.6664     -0.00000
    320       3.6689     -0.00000
    321       3.6991     -0.00000
    322       3.6998     -0.00000
    323       3.7095     -0.00000
    324       3.7124     -0.00000
    325       3.7795     -0.00000
    326       3.7804     -0.00000
    327       3.7819     -0.00000
    328       3.7851     -0.00000
    329       4.0658     -0.00000
    330       4.0673     -0.00000
    331       4.0690     -0.00000
    332       4.0693     -0.00000
    333       4.1156     -0.00000
    334       4.1167     -0.00000
    335       4.2080     -0.00000
    336       4.2100     -0.00000
    337       4.2187     -0.00000
    338       4.2210     -0.00000
    339       4.3966     -0.00000
    340       4.3994     -0.00000
    341       4.4011     -0.00000
    342       4.4034     -0.00000
    343       4.4951     -0.00000
    344       4.4979     -0.00000
    345       4.4984     -0.00000
    346       4.4994     -0.00000
    347       4.5005     -0.00000
    348       4.5006     -0.00000
    349       4.5499     -0.00000
    350       4.5504     -0.00000
    351       4.5512     -0.00000
    352       4.5528     -0.00000
    353       4.5958     -0.00000
    354       4.6085     -0.00000
    355       4.8286     -0.00000
    356       4.8309     -0.00000
    357       4.8352     -0.00000
    358       4.8360     -0.00000
    359       4.9515     -0.00000
    360       4.9567     -0.00000
    361       4.9987     -0.00000
    362       4.9989     -0.00000
    363       4.9995     -0.00000
    364       5.0001     -0.00000
    365       5.0043     -0.00000
    366       5.0083     -0.00000
    367       5.1311     -0.00000
    368       5.1330     -0.00000
    369       5.1389     -0.00000
    370       5.1411     -0.00000
    371       5.1558     -0.00000
    372       5.1626     -0.00000
    373       5.3210     -0.00000
    374       5.3326     -0.00000
    375       5.3520     -0.00000
    376       5.3534     -0.00000
    377       5.3569     -0.00000
    378       5.3581     -0.00000
    379       5.4177     -0.00000
    380       5.4180     -0.00000
    381       5.4194     -0.00000
    382       5.4226     -0.00000
    383       5.6493     -0.00000
    384       5.6511     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.862  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.255  -0.000   0.000   7.934  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001  -0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003   0.000   0.000   0.000  -0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.001  -0.003  -0.002   2.893   0.000   0.000  -0.648  -0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23741.05700-33828.19435 24163.24182    52.52373   -61.19576   103.26984
  Hartree 30606.02476-24656.22313 29917.70973    35.57993   -51.72863    72.69255
  E(xc)   -2173.94337 -2177.36851 -2171.01549     0.05993    -0.04137     0.08015
  Local  -61769.17262 50976.68960-61421.60440   -86.17437   111.22610  -173.56055
  n-local  2964.27205  2972.40774  2983.34508     0.62262     0.28713     0.84024
  augment  -398.29503  -385.43276  -397.50975    -0.06149     0.08342    -0.09813
  Kinetic  6761.91857  6816.48058  6613.00806    -2.45715     1.01783    -3.13845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7876242    -19.2898137    -50.4739468      0.0932058     -0.3512878      0.0856493
  in kB       -2.5671955     -8.5563128    -22.3885457      0.0413430     -0.1558194      0.0379912
  external PRESSURE =     -11.1706847 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.190E-01 0.273E+02 0.169E+01   0.211E-01 -.272E+02 -.174E+01   -.244E-02 -.372E-01 0.772E-01   -.122E-04 -.128E-04 -.495E-04
   -.142E-01 -.163E+02 0.172E+01   0.140E-01 0.162E+02 -.167E+01   0.130E-04 0.578E-01 -.764E-01   0.430E-05 0.423E-04 0.774E-04
   -.358E-01 0.272E+02 0.158E+01   0.348E-01 -.272E+02 -.155E+01   -.104E-03 -.509E-01 -.728E-01   -.337E-04 -.189E-04 0.703E-04
   -.107E-01 -.166E+02 0.830E+00   0.101E-01 0.166E+02 -.865E+00   -.352E-03 0.614E-01 0.671E-01   -.203E-04 0.225E-04 -.587E-04
   0.682E+00 -.150E+03 -.381E+02   -.696E+00 0.149E+03 0.394E+02   -.445E-02 0.149E+01 -.120E+01   -.178E-03 0.154E-03 -.611E-05
   0.220E+01 0.165E+03 0.612E+02   -.220E+01 -.164E+03 -.624E+02   0.736E-02 -.148E+01 0.117E+01   -.362E-03 0.920E-03 -.422E-04
   0.198E+01 -.144E+03 0.651E+02   -.199E+01 0.143E+03 -.664E+02   0.193E-01 0.145E+01 0.128E+01   0.447E-03 0.752E-03 0.727E-03
   0.250E+01 0.169E+03 -.480E+02   -.248E+01 -.167E+03 0.492E+02   0.954E-03 -.146E+01 -.127E+01   -.232E-04 0.503E-03 0.466E-04
   0.172E+00 0.108E+03 0.624E+01   -.145E+00 -.108E+03 -.686E+01   -.174E-01 0.334E+00 0.622E+00   -.120E-03 -.625E-03 0.351E-03
   0.983E-01 -.100E+03 0.393E+01   -.637E-01 0.101E+03 -.332E+01   -.231E-01 -.377E+00 -.629E+00   -.875E-04 0.535E-03 -.489E-04
   0.816E-01 0.107E+03 0.188E+01   -.371E-01 -.107E+03 -.134E+01   -.237E-01 0.341E+00 -.550E+00   0.286E-03 -.892E-03 0.237E-03
   0.284E+00 -.103E+03 0.487E+01   -.224E+00 0.104E+03 -.542E+01   -.512E-01 -.325E+00 0.558E+00   0.344E-03 0.841E-03 0.182E-03
   -.102E+00 -.589E+02 0.325E+01   0.922E-01 0.588E+02 -.325E+01   0.770E-02 0.338E-01 0.330E-01   -.506E-04 0.168E-03 -.177E-03
   -.122E+00 0.711E+02 0.247E+01   0.981E-01 -.710E+02 -.244E+01   0.148E-01 0.354E-01 -.759E-01   -.535E-04 0.986E-04 0.222E-03
   -.700E-01 -.576E+02 0.333E+01   0.643E-01 0.575E+02 -.337E+01   0.620E-02 0.650E-01 -.977E-02   0.339E-04 0.982E-04 -.648E-04
   -.735E-01 0.719E+02 0.889E+00   0.747E-01 -.718E+02 -.876E+00   -.225E-02 -.151E-01 0.376E-01   0.344E-05 0.166E-03 0.378E-04
   -.297E-01 0.272E+02 -.813E+00   0.274E-01 -.271E+02 0.765E+00   0.375E-03 -.613E-01 0.736E-01   -.478E-04 -.159E-03 -.602E-04
   -.259E-01 -.145E+02 0.244E+00   0.269E-01 0.144E+02 -.192E+00   -.102E-02 0.484E-01 -.712E-01   -.180E-04 0.586E-05 0.516E-04
   -.859E-02 0.273E+02 -.142E+01   0.101E-01 -.273E+02 0.146E+01   -.215E-02 -.680E-01 -.634E-01   -.816E-05 -.128E-03 0.424E-04
   -.295E-01 -.148E+02 0.116E+01   0.286E-01 0.147E+02 -.120E+01   0.150E-03 0.636E-01 0.730E-01   -.284E-04 -.657E-04 -.837E-04
   -.333E-02 -.133E+03 -.581E+02   -.151E-01 0.131E+03 0.593E+02   0.894E-02 0.145E+01 -.124E+01   0.176E-04 0.858E-03 -.198E-03
   0.158E+01 0.151E+03 0.523E+02   -.155E+01 -.149E+03 -.535E+02   -.385E-01 -.142E+01 0.126E+01   0.221E-03 -.242E-03 0.762E-03
   0.112E+01 -.141E+03 0.399E+02   -.115E+01 0.140E+03 -.411E+02   0.253E-01 0.147E+01 0.127E+01   0.125E-03 0.388E-03 0.661E-04
   0.186E+01 0.153E+03 -.470E+02   -.188E+01 -.152E+03 0.483E+02   0.107E-01 -.139E+01 -.125E+01   0.530E-03 -.610E-03 -.581E-03
   0.370E-01 0.105E+03 -.322E+00   -.149E-01 -.105E+03 -.278E+00   -.156E-01 0.302E+00 0.624E+00   -.265E-03 -.662E-03 0.656E-04
   -.172E+00 -.895E+02 -.718E+00   0.195E+00 0.898E+02 0.134E+01   -.105E-01 -.326E+00 -.636E+00   -.146E-05 0.894E-03 0.166E-03
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   0.423E+02 -.932E+02 -.287E+02   -.477E+02 0.939E+02 0.334E+02   0.538E+01 -.692E+00 -.473E+01   0.138E-03 0.432E-04 -.276E-04
   0.440E+02 -.945E+02 0.355E+02   -.495E+02 0.953E+02 -.402E+02   0.545E+01 -.869E+00 0.469E+01   0.535E-03 -.289E-04 0.598E-04
   0.438E+02 -.803E+02 -.286E+02   -.491E+02 0.810E+02 0.333E+02   0.535E+01 -.660E+00 -.472E+01   -.278E-03 -.202E-03 0.506E-03
   0.441E+02 -.851E+02 0.328E+02   -.495E+02 0.860E+02 -.375E+02   0.538E+01 -.855E+00 0.471E+01   0.383E-03 -.839E-04 0.218E-03
   0.437E+02 -.888E+02 -.384E+02   -.491E+02 0.896E+02 0.431E+02   0.539E+01 -.782E+00 -.474E+01   -.869E-04 -.202E-04 0.315E-03
   0.435E+02 -.910E+02 0.257E+02   -.489E+02 0.918E+02 -.304E+02   0.540E+01 -.761E+00 0.470E+01   0.320E-03 -.188E-05 0.745E-04
   0.427E+02 -.932E+02 -.280E+02   -.481E+02 0.939E+02 0.327E+02   0.536E+01 -.733E+00 -.473E+01   -.116E-03 -.131E-04 0.384E-03
   -.922E+01 -.418E+02 0.876E+01   0.103E+02 0.463E+02 -.117E+02   -.105E+01 -.457E+01 0.296E+01   -.354E-04 -.237E-03 0.948E-04
   0.587E+02 -.150E+02 -.427E+02   -.637E+02 0.155E+02 0.447E+02   0.504E+01 -.483E+00 -.194E+01   0.957E-04 -.291E-03 0.162E-03
   -.373E+02 -.112E+02 -.688E+02   0.406E+02 0.112E+02 0.730E+02   -.335E+01 -.745E-01 -.420E+01   -.211E-04 -.488E-03 -.579E-04
   -.346E+02 -.234E+02 -.660E+02   0.379E+02 0.226E+02 0.701E+02   -.330E+01 0.854E+00 -.414E+01   -.816E-04 0.316E-03 -.279E-03
   0.611E+02 -.287E+02 -.411E+02   -.662E+02 0.288E+02 0.430E+02   0.505E+01 -.985E-01 -.195E+01   0.341E-03 0.795E-04 0.130E-03
   0.379E+00 0.277E+01 0.139E+02   0.187E-01 -.717E+01 -.172E+02   -.390E+00 0.445E+01 0.330E+01   0.603E-04 0.369E-03 0.334E-03
   -.149E+02 -.378E+02 -.117E+02   0.168E+02 0.421E+02 0.147E+02   -.188E+01 -.431E+01 -.295E+01   0.123E-03 -.528E-05 0.343E-03
   -.224E+02 -.999E+01 0.744E+02   0.245E+02 0.104E+02 -.793E+02   -.221E+01 -.401E+00 0.488E+01   0.197E-03 -.444E-03 -.169E-03
   0.640E+02 -.133E+02 0.242E+02   -.695E+02 0.140E+02 -.248E+02   0.537E+01 -.656E+00 0.580E+00   -.302E-03 -.178E-03 -.385E-04
   0.665E+02 -.254E+02 0.266E+02   -.719E+02 0.255E+02 -.272E+02   0.541E+01 -.835E-01 0.593E+00   -.701E-04 0.123E-03 -.110E-03
   -.196E+02 -.231E+02 0.763E+02   0.217E+02 0.228E+02 -.812E+02   -.216E+01 0.365E+00 0.490E+01   0.133E-03 0.293E-03 -.276E-04
   -.646E+01 0.530E+01 -.559E+01   0.774E+01 -.100E+02 0.821E+01   -.129E+01 0.471E+01 -.264E+01   0.121E-03 -.662E-04 0.210E-03
   -.387E+02 -.264E+02 0.286E+01   0.405E+02 0.288E+02 -.293E+01   -.179E+01 -.242E+01 0.662E-01   -.226E-03 -.163E-04 0.283E-03
   -.346E+02 -.107E+02 0.532E+01   0.360E+02 0.808E+01 -.556E+01   -.144E+01 0.262E+01 0.238E+00   -.284E-03 -.772E-04 0.309E-03
   -.183E+02 -.981E+02 -.237E+02   0.207E+02 0.982E+02 0.150E+02   -.238E+01 -.128E+00 0.876E+01   0.575E-02 -.146E-02 0.348E-02
   -.252E+02 -.853E+02 0.305E+02   0.304E+02 0.847E+02 -.231E+02   -.510E+01 0.577E+00 -.743E+01   0.432E-02 -.511E-03 -.284E-02
   0.138E+02 -.110E+03 -.131E+03   -.143E+02 0.113E+03 0.133E+03   0.507E+00 -.271E+01 -.221E+01   0.140E-02 -.363E-02 -.218E-03
   0.322E+02 -.460E+02 -.119E+03   -.331E+02 0.432E+02 0.121E+03   0.898E+00 0.281E+01 -.200E+01   0.246E-02 0.207E-02 -.157E-03
   0.327E+02 -.102E+03 0.112E+03   -.337E+02 0.105E+03 -.113E+03   0.103E+01 -.290E+01 0.180E+01   0.238E-02 -.410E-02 0.987E-03
   0.499E+02 -.387E+02 0.124E+03   -.513E+02 0.360E+02 -.126E+03   0.138E+01 0.264E+01 0.197E+01   0.263E-02 0.328E-02 0.413E-03
 -----------------------------------------------------------------------------------------------
   0.456E+03 -.329E+00 -.954E+00   0.448E-12 0.364E-11 0.568E-13   -.456E+03 0.469E+00 0.106E+01   0.820E-01 0.279E-02 0.143E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.000031      0.002559      0.021267
      0.00000     12.39458      3.05075         0.000140      0.012756     -0.024434
      1.93346     10.46111      5.78509        -0.000813     -0.013079     -0.036492
      1.93346     12.39458      1.68358        -0.000623      0.016751      0.031269
      0.03543     18.23344      4.40593        -0.018953      0.060929      0.006170
      0.02577      4.62699      3.06287         0.009767     -0.056684     -0.017681
      1.96731     18.24638      5.79696         0.010584      0.017483      0.001279
      1.95851      4.61322      1.67128         0.017260     -0.026552     -0.004393
     -0.00936      6.59680      4.40677         0.009448      0.018926      0.008018
     -0.00171     16.26389      3.06295         0.011792     -0.039190     -0.019848
      1.92725      6.58904      5.79436         0.021384      0.008580     -0.005858
      1.93214     16.26670      1.67033         0.009304     -0.016940      0.007774
      0.00000     14.32804      4.41792        -0.001488     -0.038600      0.034583
      0.00000      8.52765      3.05075        -0.008633      0.077986     -0.050169
      1.93346     14.32804      5.78509         0.000852     -0.018007     -0.043000
      1.93346      8.52765      1.68358        -0.000685      0.049604      0.049722
      0.00000     10.46111      9.88659        -0.001671     -0.013347      0.024655
      0.00000     12.39458      8.51942         0.000341      0.009472     -0.020253
      1.93346     10.46111     11.25376        -0.000300     -0.015799     -0.028113
      1.93346     12.39458      7.15225        -0.000406      0.016914      0.033262
      0.02956     18.22578      9.88055        -0.009180      0.045316     -0.008437
      0.03489      4.62014      8.52489        -0.004369     -0.035487     -0.004859
      1.96415     18.23559     11.26704        -0.011215      0.031797      0.001623
      1.96860      4.61066      7.13724        -0.003818      0.005799      0.016472
     -0.00028      6.59201      9.87088         0.006521      0.001660      0.023794
     -0.00400     16.25848      8.52968         0.013440      0.007024     -0.012542
      1.93191      6.58838     11.26669         0.012072      0.011930     -0.021499
      1.93277     16.26762      7.14030         0.007803     -0.018260      0.010033
      0.00000     14.32804      9.88659        -0.004501     -0.069583      0.047101
      0.00000      8.52765      8.51942         0.004361      0.053834     -0.048980
      1.93346     14.32804     11.25376        -0.001869     -0.044652     -0.040470
      1.93346      8.52765      7.15225        -0.003730      0.028214      0.032175
      0.00000     10.46111     15.35526        -0.000084     -0.010410      0.032836
      0.00000     12.39458     13.98809        -0.000103      0.017910     -0.029912
      1.93346     10.46111      0.31642        -0.002944     -0.004119     -0.037640
      1.93346     12.39458     12.62092        -0.001321      0.009945      0.035642
      0.03495     18.23782     15.34988        -0.011633      0.041803     -0.029171
      0.02998      4.62656     13.99122         0.008599     -0.039227      0.002566
      1.97149     18.24372      0.32821        -0.017414      0.039037      0.010041
      1.96764      4.61150     12.60817        -0.014206     -0.025266     -0.007868
     -0.00500      6.59431     15.34366         0.009541     -0.003610      0.030770
     -0.00422     16.26501     14.00334         0.007120     -0.014982     -0.022731
      1.93041      6.59225      0.32901         0.011408     -0.018180     -0.020107
      1.93078     16.26133     12.61228         0.008657      0.007566      0.013458
      0.00000     14.32804     15.35526        -0.005668     -0.050267      0.055364
      0.00000      8.52765     13.98809        -0.007429      0.064933     -0.046322
      1.93346     14.32804      0.31642        -0.002783     -0.020886     -0.054512
      1.93346      8.52765     12.62092        -0.002376      0.018138      0.053463
      3.86693     10.46111      4.41792        -0.001778     -0.003335      0.031916
      3.86693     12.39458      3.05075         0.000159      0.013630     -0.031667
      5.80039     10.46111      5.78509         0.000428     -0.011494     -0.035129
      5.80039     12.39458      1.68358         0.000065      0.017312      0.033519
      3.90238     18.24099      4.40477        -0.022946      0.014565     -0.002818
      3.89508      4.60495      3.05896        -0.017725      0.018675      0.011116
      5.83386     18.24281      5.79164        -0.028315      0.002370      0.003430
      5.82862      4.60589      1.67184        -0.024338     -0.012797     -0.009744
      3.86055      6.58849      4.39959        -0.000426     -0.022285      0.027956
      3.86504     16.26377      3.06187         0.008779      0.008152     -0.006607
      5.79231      6.59100      5.79834        -0.009592      0.013306     -0.030160
      5.79929     16.26769      1.66963        -0.007247     -0.027524      0.016454
      3.86693     14.32804      4.41792        -0.000867     -0.031787      0.039932
      3.86693      8.52765      3.05075        -0.002924      0.048043     -0.056395
      5.80039     14.32804      5.78509        -0.004399     -0.028527     -0.048983
      5.80039      8.52765      1.68358        -0.004454      0.034809      0.046400
      3.86693     10.46111      9.88659        -0.001228     -0.014110      0.030854
      3.86693     12.39458      8.51942        -0.001157      0.013961     -0.029551
      5.80039     10.46111     11.25376         0.000004     -0.013920     -0.026688
      5.80039     12.39458      7.15225         0.000617      0.017681      0.033245
      3.89729     18.24277      9.87583        -0.020376      0.004429      0.005172
      3.90104      4.61737      8.52939        -0.011503     -0.023997     -0.013390
      5.82842     18.24022     11.26576        -0.003624      0.027400      0.004360
      5.83195      4.61679      7.14113        -0.016774      0.001613      0.008500
      3.86401      6.59223      9.87215         0.004167     -0.005070      0.022802
      3.86663     16.26491      8.53434        -0.003205      0.013456     -0.030288
      5.79919      6.59373     11.26165        -0.004409      0.005462     -0.015386
      5.79790     16.26872      7.13603         0.001405     -0.039847      0.029008
      3.86693     14.32804      9.88659         0.002209     -0.043046      0.052220
      3.86693      8.52765      8.51942        -0.004020      0.048795     -0.052945
      5.80039     14.32804     11.25376        -0.003625     -0.038643     -0.040598
      5.80039      8.52765      7.15225        -0.010031      0.050679      0.047702
      3.86693     10.46111     15.35526         0.000753     -0.013004      0.040395
      3.86693     12.39458     13.98809        -0.000047      0.018088     -0.035965
      5.80039     10.46111      0.31642        -0.000066     -0.007015     -0.041738
      5.80039     12.39458     12.62092         0.000838      0.013242      0.037622
      3.90334     18.24214     15.34287        -0.029900      0.036571     -0.010979
      3.90015      4.61640     13.99762        -0.005320     -0.021474     -0.011262
      5.83320     18.24311      0.32667        -0.001591      0.032644      0.021764
      5.83047      4.62139     12.60491        -0.000500     -0.030555      0.007708
      3.86530      6.59099     15.34176        -0.012130     -0.002582      0.040971
      3.86516     16.26532     14.00432         0.000424     -0.018092     -0.032387
      5.79563      6.58603      0.33414         0.008589      0.020216     -0.032669
      5.79582     16.26547     12.60786         0.005663     -0.012644      0.031079
      3.86693     14.32804     15.35526         0.000069     -0.044563      0.066897
      3.86693      8.52765     13.98809         0.000211      0.045292     -0.052761
      5.80039     14.32804      0.31642         0.001976     -0.022946     -0.051708
      5.80039      8.52765     12.62092         0.000828      0.038482      0.051422
      7.33273     24.93755      8.61732         0.066813     -0.015215     -0.054853
      0.10948      3.34105      4.16037        -0.032363     -0.063371     -0.002493
      2.03818      3.31487      0.58631        -0.009681     -0.002490      0.018584
      0.11152      3.32223      9.60961        -0.016886     -0.018840     -0.006140
      2.04401      3.30649      6.06082        -0.031993     -0.001184     -0.022284
      0.10511      3.32647     15.07302        -0.018881     -0.034352     -0.002011
      2.04461      3.30762     11.52973         0.006182      0.016747      0.027299
      3.98187      3.30713      4.14425        -0.068414     -0.018942      0.006967
      5.90384      3.30871      0.58651         0.037306      0.009280      0.042849
      3.98251      3.31213      9.60554        -0.032033     -0.005128     -0.006082
      5.89749      3.31837      6.05848        -0.004287     -0.011901     -0.019928
      3.98552      3.31223     15.07610        -0.054774     -0.004899      0.008336
      5.90583      3.31551     11.52988         0.028168      0.009126      0.023563
      0.10752     19.52430      3.31270         0.010687      0.035003      0.035781
      2.04315     19.54841      6.87756        -0.006209     -0.011196     -0.019539
      0.10505     19.52245      8.79337        -0.016074      0.037975      0.018845
      2.03756     19.53849     12.34710         0.023509     -0.006785     -0.048006
      0.10211     19.53577     14.26359         0.010059      0.000451      0.028894
      2.04230     19.54709      1.40776         0.015217     -0.024686     -0.038225
      3.98578     19.54289      3.32356        -0.037101      0.008736      0.032970
      5.89114     19.54393      6.87169         0.035168      0.013612      0.002980
      3.97955     19.54551      8.79592        -0.037371      0.000956      0.008850
      5.90603     19.54512     12.34343         0.028204     -0.011974     -0.049211
      3.97690     19.54210     14.25818        -0.020922     -0.014318      0.031234
      5.90113     19.54606      1.40623         0.029071     -0.018772     -0.042025
      7.07613      3.25893      4.80262         0.028399      0.002383     -0.008587
      1.27923      3.24094     -0.06495         0.005339      0.010770      0.002882
      7.08189      3.24645     10.25456         0.012974     -0.001655      0.006741
      1.28325      3.24243      5.40754         0.031639      0.004720      0.026339
      7.07312      3.24679     15.71506         0.034679     -0.003687      0.009413
      1.28602      3.23628     10.87869        -0.008580      0.002145     -0.003677
      3.21807      3.21734      4.78973         0.039264      0.034352     -0.034545
      5.14647      3.23861     -0.06726        -0.003879      0.003818     -0.002446
      3.21829      3.22783     10.24826         0.018712      0.009378      0.003425
      5.13621      3.25068      5.40587         0.053066     -0.006033      0.022806
      3.22420      3.23002     15.72421         0.017498      0.018369     -0.029276
      5.14531      3.23770     10.88219         0.000629      0.006020     -0.018695
      7.07603     19.60446      2.66978         0.001817     -0.005655     -0.007426
      1.28452     19.62012      7.52936        -0.009470     -0.009420     -0.014820
      7.06874     19.60737      8.15862         0.032317     -0.005486     -0.023698
      1.27437     19.61821     12.99082        -0.014405     -0.011534      0.024488
      7.07211     19.60648     13.61821         0.014750      0.006587     -0.010306
      1.28068     19.61331      2.05689        -0.004093     -0.000361      0.007887
      3.21884     19.63332      2.68496         0.007307     -0.025290     -0.008216
      5.12976     19.60583      7.52259         0.035419      0.006104     -0.001268
      3.21744     19.63426      8.14957         0.015622     -0.028593      0.025721
      5.14499     19.62344     12.99072        -0.014757     -0.009325      0.016386
      3.21171     19.61789     13.61397         0.017566     -0.011371      0.004597
      5.14013     19.61783      2.05571         0.011322     -0.006709      0.010395
      6.70073     27.02533     10.40221         0.001005     -0.051729      0.036041
      5.46054     26.21841     11.39953        -0.014149      0.009081     -0.029489
      7.17937     26.13575     11.87272        -0.024882     -0.002847      0.022683
      7.00325     23.53568     11.77460        -0.035395     -0.000430      0.014022
      5.28902     23.73329     11.31504        -0.007336     -0.012483     -0.033352
      6.40158     22.83352     10.24821         0.008081      0.038362      0.042148
      6.41927     27.15596      7.14385        -0.009763     -0.029258     -0.029193
      6.49736     26.38686      5.53682        -0.032740     -0.008177     -0.004664
      4.95239     26.43777      6.42778        -0.071376      0.017757      0.015017
      4.78711     23.91214      6.34499        -0.069811     -0.010798      0.010545
      6.32930     23.82090      5.45107        -0.037362      0.012260      0.003978
      6.14571     22.96412      7.00360        -0.002802      0.018305     -0.025772
      0.46927     26.15548      8.58699        -0.019396     -0.030548     -0.003588
      0.29721     23.61720      8.49883        -0.016576      0.042736     -0.004652
      6.65336     24.92652     10.20620         0.005346      0.000086      0.011111
      6.37511     25.05050      7.18155         0.062717     -0.003885      0.031965
      6.49013     26.12718     11.00427         0.030502      0.055067     -0.016900
      6.32119     23.70539     10.91638         0.030026     -0.045165     -0.007831
      6.04346     26.31137      6.54569         0.083941      0.041643      0.011359
      5.88507     23.88821      6.46521         0.068569     -0.040695     -0.008582
 -----------------------------------------------------------------------------------
    total drift:                               -0.053991      0.142264      0.118553


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7281332808 eV

  energy  without entropy=     -902.8184410675  energy(sigma->0) =     -902.75823588
 
 d Force = 0.2933454E-02[ 0.239E-02, 0.348E-02]  d Energy = 0.2926418E-02 0.704E-05
 d Force =-0.5743358E+01[-0.572E+01,-0.577E+01]  d Ewald  =-0.5743351E+01-0.637E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002926  1 .order   -0.002933   -0.003476   -0.002391
  (g-gl).g = 0.167E-01      g.g   = 0.161E-01  gl.gl    = 0.107E-01
 g(Force)  = 0.161E-01   g(Stress)= 0.000E+00 ortho     =-0.394E-04
 gamma     =   1.56306
 trial     =   0.21698
 opt step  =   0.69489  (harmonic =   0.69489) maximal distance =0.02658310
 next E    =  -902.730773   (d E  =  -0.00557)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  109(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1638775E-02  (-0.2491998E+00)
 number of electron     596.0000055 magnetization 
 augmentation part       -4.7216508 magnetization 

  free energy =  -0.902726487501E+03  energy without entropy=  -0.902815708227E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  109(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4550882E-02  (-0.5213985E-02)
 number of electron     596.0000055 magnetization 
 augmentation part       -4.7224975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1347
  1.1347

  free energy =  -0.902731038383E+03  energy without entropy=  -0.902823575297E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  109(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.9340220E-04  (-0.1455715E-03)
 number of electron     596.0000054 magnetization 
 augmentation part       -4.7253519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1988
  0.7748  1.6229

  free energy =  -0.902730944981E+03  energy without entropy=  -0.902817151426E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  109(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2805062E-03  (-0.1761671E-03)
 number of electron     596.0000055 magnetization 
 augmentation part       -4.7194779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2636
  2.4556  0.9784  0.3568

  free energy =  -0.902731225487E+03  energy without entropy=  -0.902828371520E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  109(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.4989239E-03  (-0.6595087E-04)
 number of electron     596.0000055 magnetization 
 augmentation part       -4.7217571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1918
  2.4618  0.9689  0.9689  0.3675

  free energy =  -0.902730726563E+03  energy without entropy=  -0.902821911629E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  109(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1930190E-04  (-0.2045649E-04)
 number of electron     596.0000055 magnetization 
 augmentation part       -4.7237247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1260
  2.4788  1.0386  1.0386  0.3700  0.7039

  free energy =  -0.902730745865E+03  energy without entropy=  -0.902821184869E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  109(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1672241E-05  (-0.4902745E-05)
 number of electron     596.0000055 magnetization 
 augmentation part       -4.7237247 magnetization 

  free energy =  -0.902730747537E+03  energy without entropy=  -0.902821345181E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6402       2 -87.6406       3 -87.6435       4 -87.6440       5 -88.0207
       6 -88.0211       7 -88.0304       8 -88.0295       9 -87.6232      10 -87.6269
      11 -87.6299      12 -87.6292      13 -87.6494      14 -87.6472      15 -87.6535
      16 -87.6531      17 -87.6432      18 -87.6422      19 -87.6458      20 -87.6448
      21 -88.0147      22 -88.0212      23 -88.0241      24 -88.0214      25 -87.6290
      26 -87.6222      27 -87.6314      28 -87.6309      29 -87.6500      30 -87.6510
      31 -87.6555      32 -87.6539      33 -87.6425      34 -87.6425      35 -87.6448
      36 -87.6450      37 -88.0177      38 -88.0151      39 -88.0236      40 -88.0275
      41 -87.6274      42 -87.6282      43 -87.6301      44 -87.6282      45 -87.6490
      46 -87.6511      47 -87.6528      48 -87.6570      49 -87.6451      50 -87.6439
      51 -87.6441      52 -87.6439      53 -88.0258      54 -88.0382      55 -88.0156
      56 -88.0281      57 -87.6315      58 -87.6261      59 -87.6266      60 -87.6300
      61 -87.6516      62 -87.6530      63 -87.6520      64 -87.6539      65 -87.6455
      66 -87.6463      67 -87.6440      68 -87.6448      69 -88.0338      70 -88.0245
      71 -88.0223      72 -88.0178      73 -87.6268      74 -87.6307      75 -87.6273
      76 -87.6279      77 -87.6560      78 -87.6517      79 -87.6552      80 -87.6526
      81 -87.6465      82 -87.6459      83 -87.6451      84 -87.6443      85 -88.0291
      86 -88.0348      87 -88.0216      88 -88.0191      89 -87.6312      90 -87.6272
      91 -87.6330      92 -87.6295      93 -87.6514      94 -87.6562      95 -87.6524
      96 -87.6543      97 -86.2276      98 -74.7992      99 -74.8039     100 -74.8175
     101 -74.7966     102 -74.8063     103 -74.8100     104 -74.8409     105 -74.7998
     106 -74.8279     107 -74.7992     108 -74.8399     109 -74.8112     110 -74.8052
     111 -74.8074     112 -74.8147     113 -74.8113     114 -74.7993     115 -74.7946
     116 -74.8336     117 -74.7922     118 -74.8321     119 -74.8136     120 -74.8169
     121 -74.8005     122 -38.1506     123 -38.1664     124 -38.1935     125 -38.1515
     126 -38.1957     127 -38.1930     128 -38.2104     129 -38.1632     130 -38.2250
     131 -38.1489     132 -38.2279     133 -38.1924     134 -38.1603     135 -38.1775
     136 -38.2096     137 -38.1814     138 -38.1727     139 -38.1570     140 -38.2163
     141 -38.1633     142 -38.2040     143 -38.1786     144 -38.1845     145 -38.1558
     146 -35.0063     147 -34.7200     148 -34.6964     149 -34.6966     150 -34.7174
     151 -34.9975     152 -35.0014     153 -34.6951     154 -34.6874     155 -34.6923
     156 -34.6919     157 -34.9875     158 -33.4096     159 -33.4041     160 -66.0102
     161 -66.0172     162 -52.1201     163 -52.1175     164 -52.1115     165 -52.1061
 
 
 
 E-fermi :   2.2508     XC(G=0):  -6.8072     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4974      2.00000
      2     -19.4915      2.00000
      3     -19.4696      2.00000
      4     -19.4658      2.00000
      5     -19.4630      2.00000
      6     -19.4607      2.00000
      7     -19.0171      2.00000
      8     -19.0157      2.00000
      9     -19.0127      2.00000
     10     -19.0092      2.00000
     11     -19.0089      2.00000
     12     -19.0001      2.00000
     13     -18.9994      2.00000
     14     -18.9946      2.00000
     15     -18.9867      2.00000
     16     -18.9858      2.00000
     17     -18.9846      2.00000
     18     -18.9823      2.00000
     19     -18.5919      2.00000
     20     -18.5836      2.00000
     21     -18.5770      2.00000
     22     -18.5768      2.00000
     23     -18.5394      2.00000
     24     -18.5388      2.00000
     25     -15.4315      2.00000
     26     -15.2025      2.00000
     27     -10.5252      2.00000
     28     -10.4698      2.00000
     29     -10.2440      2.00000
     30      -9.9154      2.00000
     31      -9.7746      2.00000
     32      -9.7735      2.00000
     33      -9.4664      2.00000
     34      -9.4636      2.00000
     35      -9.4478      2.00000
     36      -9.0431      2.00000
     37      -9.0402      2.00000
     38      -8.9267      2.00000
     39      -8.7472      2.00000
     40      -8.6179      2.00000
     41      -8.6150      2.00000
     42      -8.4038      2.00000
     43      -8.4032      2.00000
     44      -8.3519      2.00000
     45      -8.2881      2.00000
     46      -8.2866      2.00000
     47      -8.2693      2.00000
     48      -8.2654      2.00000
     49      -8.1326      2.00000
     50      -8.1306      2.00000
     51      -8.1264      2.00000
     52      -8.1220      2.00000
     53      -8.1134      2.00000
     54      -8.1124      2.00000
     55      -8.0977      2.00000
     56      -8.0550      2.00000
     57      -8.0443      2.00000
     58      -8.0357      2.00000
     59      -8.0315      2.00000
     60      -8.0262      2.00000
     61      -8.0253      2.00000
     62      -8.0232      2.00000
     63      -8.0181      2.00000
     64      -7.8171      2.00000
     65      -7.8143      2.00000
     66      -7.8101      2.00000
     67      -7.8070      2.00000
     68      -7.7933      2.00000
     69      -7.7803      2.00000
     70      -7.6804      2.00000
     71      -7.4374      2.00000
     72      -7.4289      2.00000
     73      -7.4026      2.00000
     74      -7.4009      2.00000
     75      -7.3987      2.00000
     76      -7.3960      2.00000
     77      -7.1944      2.00000
     78      -7.1863      2.00000
     79      -7.1841      2.00000
     80      -7.1751      2.00000
     81      -6.9972      2.00000
     82      -6.9959      2.00000
     83      -6.9742      2.00000
     84      -6.8854      2.00000
     85      -6.8827      2.00000
     86      -6.7832      2.00000
     87      -6.7826      2.00000
     88      -6.7815      2.00000
     89      -6.7809      2.00000
     90      -6.4481      2.00000
     91      -6.1924      2.00000
     92      -6.1844      2.00000
     93      -6.1649      2.00000
     94      -6.1606      2.00000
     95      -6.1321      2.00000
     96      -6.1027      2.00000
     97      -6.0979      2.00000
     98      -6.0547      2.00000
     99      -6.0537      2.00000
    100      -6.0496      2.00000
    101      -6.0483      2.00000
    102      -6.0422      2.00000
    103      -5.6956      2.00000
    104      -5.4832      2.00000
    105      -5.4715      2.00000
    106      -5.4284      2.00000
    107      -5.4217      2.00000
    108      -5.3894      2.00000
    109      -5.3885      2.00000
    110      -5.3851      2.00000
    111      -5.3841      2.00000
    112      -5.1218      2.00000
    113      -5.1214      2.00000
    114      -5.1206      2.00000
    115      -5.1205      2.00000
    116      -5.0903      2.00000
    117      -5.0153      2.00000
    118      -5.0137      2.00000
    119      -4.8653      2.00000
    120      -4.8639      2.00000
    121      -4.8613      2.00000
    122      -4.8536      2.00000
    123      -4.6910      2.00000
    124      -4.6906      2.00000
    125      -4.6855      2.00000
    126      -4.6799      2.00000
    127      -4.6723      2.00000
    128      -4.6617      2.00000
    129      -4.6610      2.00000
    130      -4.6557      2.00000
    131      -4.6508      2.00000
    132      -4.5128      2.00000
    133      -4.3918      2.00000
    134      -4.3857      2.00000
    135      -4.3440      2.00000
    136      -4.3410      2.00000
    137      -4.2723      2.00000
    138      -4.1572      2.00000
    139      -4.1535      2.00000
    140      -4.0846      2.00000
    141      -4.0834      2.00000
    142      -4.0572      2.00000
    143      -4.0039      2.00000
    144      -3.9863      2.00000
    145      -3.8748      2.00000
    146      -3.7280      2.00000
    147      -3.7241      2.00000
    148      -3.5956      2.00000
    149      -3.5937      2.00000
    150      -3.4073      2.00000
    151      -3.4052      2.00000
    152      -3.3947      2.00000
    153      -3.3941      2.00000
    154      -3.3904      2.00000
    155      -3.3874      2.00000
    156      -3.3844      2.00000
    157      -3.3585      2.00000
    158      -3.3508      2.00000
    159      -3.3463      2.00000
    160      -3.3432      2.00000
    161      -3.3400      2.00000
    162      -3.3279      2.00000
    163      -3.0854      2.00000
    164      -3.0841      2.00000
    165      -3.0223      2.00000
    166      -2.9137      2.00000
    167      -2.9102      2.00000
    168      -2.8378      2.00000
    169      -2.8324      2.00000
    170      -2.8289      2.00000
    171      -2.8248      2.00000
    172      -2.6749      2.00000
    173      -2.6711      2.00000
    174      -2.6684      2.00000
    175      -2.6631      2.00000
    176      -2.6402      2.00000
    177      -2.5645      2.00000
    178      -2.5189      2.00000
    179      -2.4978      2.00000
    180      -2.4965      2.00000
    181      -2.4476      2.00000
    182      -2.4391      2.00000
    183      -2.4385      2.00000
    184      -2.4374      2.00000
    185      -2.4284      2.00000
    186      -2.4246      2.00000
    187      -2.4222      2.00000
    188      -2.4186      2.00000
    189      -2.4168      2.00000
    190      -2.4078      2.00000
    191      -2.3815      2.00000
    192      -2.3246      2.00000
    193      -2.3197      2.00000
    194      -2.3157      2.00000
    195      -2.3133      2.00000
    196      -2.3071      2.00000
    197      -2.1006      2.00000
    198      -2.0993      2.00000
    199      -2.0913      2.00000
    200      -2.0908      2.00000
    201      -2.0745      2.00000
    202      -2.0374      2.00000
    203      -1.9753      2.00000
    204      -1.9731      2.00000
    205      -1.9731      2.00000
    206      -1.9713      2.00000
    207      -1.9373      2.00000
    208      -1.8616      2.00000
    209      -1.8601      2.00000
    210      -1.8589      2.00000
    211      -1.8576      2.00000
    212      -1.7816      2.00000
    213      -1.7801      2.00000
    214      -1.6673      2.00000
    215      -1.6651      2.00000
    216      -1.6391      2.00000
    217      -1.5941      2.00000
    218      -1.4709      2.00000
    219      -1.4609      2.00000
    220      -1.4592      2.00000
    221      -1.3583      2.00000
    222      -1.2945      2.00000
    223      -1.2926      2.00000
    224      -1.2866      2.00000
    225      -1.2603      2.00000
    226      -1.2597      2.00000
    227      -1.2240      2.00000
    228      -1.1062      2.00000
    229      -1.1047      2.00000
    230      -1.1040      2.00000
    231      -1.1017      2.00000
    232      -1.0722      2.00000
    233      -1.0712      2.00000
    234      -1.0521      2.00000
    235      -1.0512      2.00000
    236      -1.0493      2.00000
    237      -1.0487      2.00000
    238      -0.9230      2.00000
    239      -0.9201      2.00000
    240      -0.9057      2.00000
    241      -0.8950      2.00000
    242      -0.8929      2.00000
    243      -0.8424      2.00000
    244      -0.8060      2.00000
    245      -0.8051      2.00000
    246      -0.6081      2.00000
    247      -0.6009      2.00000
    248      -0.5158      2.00000
    249      -0.5136      2.00000
    250      -0.4677      2.00000
    251      -0.4671      2.00000
    252      -0.4541      2.00000
    253      -0.4523      2.00000
    254      -0.4512      2.00000
    255      -0.4505      2.00000
    256      -0.4438      2.00000
    257      -0.3546      2.00000
    258      -0.3506      2.00000
    259      -0.3035      2.00000
    260      -0.3018      2.00000
    261      -0.2453      2.00000
    262      -0.2436      2.00000
    263      -0.2425      2.00000
    264      -0.2398      2.00000
    265      -0.1145      2.00000
    266      -0.1118      2.00000
    267      -0.0306      2.00000
    268       0.0140      2.00000
    269       0.0174      2.00000
    270       0.0714      2.00000
    271       0.1101      2.00000
    272       0.1105      2.00000
    273       0.1125      2.00000
    274       0.1161      2.00000
    275       0.1565      2.00000
    276       0.1575      2.00000
    277       0.2578      2.00000
    278       0.2607      2.00000
    279       0.3490      2.00000
    280       0.3492      2.00000
    281       0.4213      2.00000
    282       0.4232      2.00000
    283       0.4929      2.00000
    284       0.4936      2.00000
    285       0.5032      2.00000
    286       0.5037      2.00000
    287       0.5683      2.00000
    288       0.6880      2.00000
    289       0.7721      2.00000
    290       0.7735      2.00000
    291       0.7833      2.00000
    292       0.7848      2.00000
    293       0.8900      2.00000
    294       1.0072      2.00000
    295       1.2997      2.00000
    296       1.4290      2.00000
    297       1.6896      2.00053
    298       2.0806      2.00392
    299       2.3088      0.53127
    300       2.4442     -0.04266
    301       2.4454     -0.04422
    302       2.5275     -0.06473
    303       2.5286     -0.06433
    304       2.5293     -0.06408
    305       2.5311     -0.06345
    306       2.5857     -0.03937
    307       2.8114     -0.00054
    308       2.8880     -0.00006
    309       2.8896     -0.00006
    310       2.9968     -0.00000
    311       3.0948     -0.00000
    312       3.0952     -0.00000
    313       3.1894     -0.00000
    314       3.1929     -0.00000
    315       3.2015     -0.00000
    316       3.2023     -0.00000
    317       3.2789     -0.00000
    318       3.2795     -0.00000
    319       3.2810     -0.00000
    320       3.2829     -0.00000
    321       3.2872     -0.00000
    322       3.3432     -0.00000
    323       3.3467     -0.00000
    324       3.3731     -0.00000
    325       3.3735     -0.00000
    326       3.4098     -0.00000
    327       3.4110     -0.00000
    328       3.4792     -0.00000
    329       3.4839     -0.00000
    330       3.4841     -0.00000
    331       3.4855     -0.00000
    332       3.4860     -0.00000
    333       3.4889     -0.00000
    334       3.5543     -0.00000
    335       3.5555     -0.00000
    336       3.5564     -0.00000
    337       3.5581     -0.00000
    338       3.6322     -0.00000
    339       3.6334     -0.00000
    340       3.6354     -0.00000
    341       3.6370     -0.00000
    342       3.8908     -0.00000
    343       3.8921     -0.00000
    344       4.0103     -0.00000
    345       4.0375     -0.00000
    346       4.0386     -0.00000
    347       4.0403     -0.00000
    348       4.0417     -0.00000
    349       4.1282     -0.00000
    350       4.1310     -0.00000
    351       4.1335     -0.00000
    352       4.1385     -0.00000
    353       4.1393     -0.00000
    354       4.1678     -0.00000
    355       4.3632     -0.00000
    356       4.3642     -0.00000
    357       4.3646     -0.00000
    358       4.3660     -0.00000
    359       4.3712     -0.00000
    360       4.3894     -0.00000
    361       4.4276     -0.00000
    362       4.4297     -0.00000
    363       4.4606     -0.00000
    364       4.4636     -0.00000
    365       4.5273     -0.00000
    366       4.5960     -0.00000
    367       4.7331     -0.00000
    368       4.7345     -0.00000
    369       4.7545     -0.00000
    370       4.7628     -0.00000
    371       4.8114     -0.00000
    372       4.8354     -0.00000
    373       4.8356     -0.00000
    374       4.9204     -0.00000
    375       4.9458     -0.00000
    376       4.9470     -0.00000
    377       4.9498     -0.00000
    378       4.9521     -0.00000
    379       4.9818     -0.00000
    380       4.9832     -0.00000
    381       5.0513     -0.00000
    382       5.0524     -0.00000
    383       5.0799     -0.00000
    384       5.0824     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3597      2.00000
      2     -19.3529      2.00000
      3     -19.3427      2.00000
      4     -19.3388      2.00000
      5     -19.3385      2.00000
      6     -19.3350      2.00000
      7     -19.3307      2.00000
      8     -19.3282      2.00000
      9     -19.3211      2.00000
     10     -19.3161      2.00000
     11     -19.3156      2.00000
     12     -19.3139      2.00000
     13     -18.7101      2.00000
     14     -18.7029      2.00000
     15     -18.7026      2.00000
     16     -18.7014      2.00000
     17     -18.6986      2.00000
     18     -18.6938      2.00000
     19     -18.6871      2.00000
     20     -18.6851      2.00000
     21     -18.6781      2.00000
     22     -18.6719      2.00000
     23     -18.6621      2.00000
     24     -18.6593      2.00000
     25     -15.4315      2.00000
     26     -15.2025      2.00000
     27     -10.5252      2.00000
     28     -10.4697      2.00000
     29      -9.7169      2.00000
     30      -9.7158      2.00000
     31      -9.4008      2.00000
     32      -9.3973      2.00000
     33      -9.2766      2.00000
     34      -9.2761      2.00000
     35      -9.2759      2.00000
     36      -9.2742      2.00000
     37      -8.9964      2.00000
     38      -8.9946      2.00000
     39      -8.9942      2.00000
     40      -8.9902      2.00000
     41      -8.9618      2.00000
     42      -8.9550      2.00000
     43      -8.7473      2.00000
     44      -8.6386      2.00000
     45      -8.6359      2.00000
     46      -8.6335      2.00000
     47      -8.6297      2.00000
     48      -8.4805      2.00000
     49      -8.4709      2.00000
     50      -8.2836      2.00000
     51      -8.2802      2.00000
     52      -8.2774      2.00000
     53      -8.2753      2.00000
     54      -8.0977      2.00000
     55      -8.0209      2.00000
     56      -8.0199      2.00000
     57      -8.0195      2.00000
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     65      -7.6950      2.00000
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     75      -7.2680      2.00000
     76      -7.2653      2.00000
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     78      -7.2498      2.00000
     79      -7.2282      2.00000
     80      -7.2244      2.00000
     81      -7.2215      2.00000
     82      -7.2185      2.00000
     83      -7.2151      2.00000
     84      -7.2135      2.00000
     85      -7.2125      2.00000
     86      -7.2083      2.00000
     87      -6.5413      2.00000
     88      -6.5410      2.00000
     89      -6.5233      2.00000
     90      -6.5183      2.00000
     91      -6.1039      2.00000
     92      -6.1028      2.00000
     93      -6.1017      2.00000
     94      -6.0979      2.00000
     95      -6.0969      2.00000
     96      -6.0946      2.00000
     97      -6.0417      2.00000
     98      -6.0100      2.00000
     99      -6.0049      2.00000
    100      -6.0037      2.00000
    101      -6.0009      2.00000
    102      -5.9208      2.00000
    103      -5.9183      2.00000
    104      -5.4867      2.00000
    105      -5.4856      2.00000
    106      -5.3272      2.00000
    107      -5.3229      2.00000
    108      -5.3178      2.00000
    109      -5.3130      2.00000
    110      -4.9935      2.00000
    111      -4.9923      2.00000
    112      -4.9916      2.00000
    113      -4.9901      2.00000
    114      -4.8512      2.00000
    115      -4.8449      2.00000
    116      -4.8074      2.00000
    117      -4.8057      2.00000
    118      -4.8050      2.00000
    119      -4.8042      2.00000
    120      -4.6725      2.00000
    121      -4.5483      2.00000
    122      -4.5478      2.00000
    123      -4.5475      2.00000
    124      -4.5472      2.00000
    125      -4.3326      2.00000
    126      -4.3309      2.00000
    127      -4.3299      2.00000
    128      -4.3271      2.00000
    129      -4.2828      2.00000
    130      -4.2756      2.00000
    131      -4.2722      2.00000
    132      -4.2393      2.00000
    133      -4.2366      2.00000
    134      -4.2342      2.00000
    135      -4.2316      2.00000
    136      -4.0603      2.00000
    137      -3.9864      2.00000
    138      -3.9265      2.00000
    139      -3.9223      2.00000
    140      -3.9208      2.00000
    141      -3.9176      2.00000
    142      -3.8758      2.00000
    143      -3.6374      2.00000
    144      -3.6315      2.00000
    145      -3.5575      2.00000
    146      -3.5559      2.00000
    147      -3.5501      2.00000
    148      -3.5484      2.00000
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    150      -3.2879      2.00000
    151      -3.2854      2.00000
    152      -3.2840      2.00000
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    154      -3.1932      2.00000
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    156      -3.1714      2.00000
    157      -3.0887      2.00000
    158      -3.0866      2.00000
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    160      -3.0828      2.00000
    161      -3.0175      2.00000
    162      -2.9926      2.00000
    163      -2.9912      2.00000
    164      -2.9870      2.00000
    165      -2.9857      2.00000
    166      -2.9509      2.00000
    167      -2.9477      2.00000
    168      -2.9452      2.00000
    169      -2.9414      2.00000
    170      -2.8958      2.00000
    171      -2.8951      2.00000
    172      -2.8939      2.00000
    173      -2.8929      2.00000
    174      -2.8662      2.00000
    175      -2.8642      2.00000
    176      -2.7624      2.00000
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    178      -2.7316      2.00000
    179      -2.7268      2.00000
    180      -2.6137      2.00000
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    182      -2.4513      2.00000
    183      -2.4463      2.00000
    184      -2.4093      2.00000
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    188      -2.3363      2.00000
    189      -2.3329      2.00000
    190      -2.3175      2.00000
    191      -2.3162      2.00000
    192      -2.3155      2.00000
    193      -2.3132      2.00000
    194      -2.1692      2.00000
    195      -2.1665      2.00000
    196      -2.1654      2.00000
    197      -2.1636      2.00000
    198      -2.1473      2.00000
    199      -2.1452      2.00000
    200      -2.1434      2.00000
    201      -2.1389      2.00000
    202      -2.1370      2.00000
    203      -2.1349      2.00000
    204      -2.1322      2.00000
    205      -2.1293      2.00000
    206      -2.0770      2.00000
    207      -2.0421      2.00000
    208      -2.0387      2.00000
    209      -1.9378      2.00000
    210      -1.9267      2.00000
    211      -1.9240      2.00000
    212      -1.8848      2.00000
    213      -1.8841      2.00000
    214      -1.8802      2.00000
    215      -1.8790      2.00000
    216      -1.7283      2.00000
    217      -1.7261      2.00000
    218      -1.7252      2.00000
    219      -1.7238      2.00000
    220      -1.6646      2.00000
    221      -1.6625      2.00000
    222      -1.6334      2.00000
    223      -1.6325      2.00000
    224      -1.6308      2.00000
    225      -1.6295      2.00000
    226      -1.6189      2.00000
    227      -1.6120      2.00000
    228      -1.5219      2.00000
    229      -1.5192      2.00000
    230      -1.5191      2.00000
    231      -1.5166      2.00000
    232      -1.4692      2.00000
    233      -1.3604      2.00000
    234      -1.3105      2.00000
    235      -1.3071      2.00000
    236      -1.2061      2.00000
    237      -1.2053      2.00000
    238      -1.2032      2.00000
    239      -1.2029      2.00000
    240      -1.1369      2.00000
    241      -1.1340      2.00000
    242      -1.0308      2.00000
    243      -1.0257      2.00000
    244      -1.0210      2.00000
    245      -1.0177      2.00000
    246      -0.9849      2.00000
    247      -0.9794      2.00000
    248      -0.9702      2.00000
    249      -0.9699      2.00000
    250      -0.9663      2.00000
    251      -0.9625      2.00000
    252      -0.8399      2.00000
    253      -0.6403      2.00000
    254      -0.6364      2.00000
    255      -0.5799      2.00000
    256      -0.5787      2.00000
    257      -0.5786      2.00000
    258      -0.5782      2.00000
    259      -0.5255      2.00000
    260      -0.5248      2.00000
    261      -0.5194      2.00000
    262      -0.5187      2.00000
    263      -0.5125      2.00000
    264      -0.5107      2.00000
    265      -0.5096      2.00000
    266      -0.5093      2.00000
    267      -0.3832      2.00000
    268      -0.3786      2.00000
    269      -0.2639      2.00000
    270      -0.2624      2.00000
    271      -0.2587      2.00000
    272      -0.2582      2.00000
    273      -0.1675      2.00000
    274      -0.1646      2.00000
    275      -0.0970      2.00000
    276      -0.0957      2.00000
    277      -0.0712      2.00000
    278      -0.0702      2.00000
    279       0.0186      2.00000
    280       0.0205      2.00000
    281       0.0249      2.00000
    282       0.0268      2.00000
    283       0.1017      2.00000
    284       0.1021      2.00000
    285       0.1022      2.00000
    286       0.1051      2.00000
    287       0.4246      2.00000
    288       0.4259      2.00000
    289       0.4262      2.00000
    290       0.4283      2.00000
    291       0.5988      2.00000
    292       0.5989      2.00000
    293       0.6002      2.00000
    294       0.6016      2.00000
    295       0.6479      2.00000
    296       0.6536      2.00000
    297       1.6847      2.00047
    298       2.0855      1.99311
    299       2.4922     -0.07082
    300       2.4962     -0.07091
    301       2.7552     -0.00210
    302       2.7581     -0.00196
    303       3.0146     -0.00000
    304       3.0159     -0.00000
    305       3.3117     -0.00000
    306       3.3157     -0.00000
    307       3.3163     -0.00000
    308       3.3171     -0.00000
    309       3.3178     -0.00000
    310       3.3213     -0.00000
    311       3.4188     -0.00000
    312       3.4194     -0.00000
    313       3.4208     -0.00000
    314       3.4213     -0.00000
    315       3.6431     -0.00000
    316       3.6470     -0.00000
    317       3.6608     -0.00000
    318       3.6618     -0.00000
    319       3.6650     -0.00000
    320       3.6680     -0.00000
    321       3.6986     -0.00000
    322       3.6990     -0.00000
    323       3.7100     -0.00000
    324       3.7135     -0.00000
    325       3.7772     -0.00000
    326       3.7794     -0.00000
    327       3.7804     -0.00000
    328       3.7848     -0.00000
    329       4.0641     -0.00000
    330       4.0657     -0.00000
    331       4.0681     -0.00000
    332       4.0685     -0.00000
    333       4.1145     -0.00000
    334       4.1163     -0.00000
    335       4.2070     -0.00000
    336       4.2090     -0.00000
    337       4.2182     -0.00000
    338       4.2208     -0.00000
    339       4.3952     -0.00000
    340       4.3973     -0.00000
    341       4.3995     -0.00000
    342       4.4013     -0.00000
    343       4.4943     -0.00000
    344       4.4968     -0.00000
    345       4.4973     -0.00000
    346       4.4983     -0.00000
    347       4.4993     -0.00000
    348       4.4998     -0.00000
    349       4.5496     -0.00000
    350       4.5502     -0.00000
    351       4.5508     -0.00000
    352       4.5523     -0.00000
    353       4.5959     -0.00000
    354       4.6097     -0.00000
    355       4.8284     -0.00000
    356       4.8305     -0.00000
    357       4.8354     -0.00000
    358       4.8363     -0.00000
    359       4.9505     -0.00000
    360       4.9563     -0.00000
    361       4.9976     -0.00000
    362       4.9979     -0.00000
    363       4.9985     -0.00000
    364       4.9990     -0.00000
    365       5.0024     -0.00000
    366       5.0067     -0.00000
    367       5.1306     -0.00000
    368       5.1322     -0.00000
    369       5.1385     -0.00000
    370       5.1410     -0.00000
    371       5.1559     -0.00000
    372       5.1636     -0.00000
    373       5.3204     -0.00000
    374       5.3334     -0.00000
    375       5.3511     -0.00000
    376       5.3524     -0.00000
    377       5.3566     -0.00000
    378       5.3581     -0.00000
    379       5.4172     -0.00000
    380       5.4179     -0.00000
    381       5.4203     -0.00000
    382       5.4231     -0.00000
    383       5.6481     -0.00000
    384       5.6502     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.862  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256  -0.000   0.000   7.934  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003   0.000   0.000   0.000  -0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.001  -0.003  -0.002   2.893   0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23758.98442-33848.34922 24177.96709    52.30015   -61.23219   103.39017
  Hartree 30622.49151-24672.20744 29929.87795    35.44937   -51.78451    72.73802
  E(xc)   -2173.87215 -2177.29075 -2170.93606     0.05889    -0.04268     0.08173
  Local  -61803.85404 51012.65966-61448.42393   -85.83194   111.25751  -173.73436
  n-local  2964.74106  2972.16470  2983.58734     0.61957     0.31536     0.82078
  augment  -398.30641  -385.41686  -397.52905    -0.05830     0.08596    -0.09493
  Kinetic  6761.32270  6816.47513  6612.23033    -2.41686     1.07261    -3.11898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -6.1418889    -19.6137777    -50.8753241      0.1208718     -0.3279401      0.0824183
  in kB       -2.7243354     -8.7000123    -22.5665832      0.0536147     -0.1454632      0.0365580
  external PRESSURE =     -11.3303103 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.225E-01 0.273E+02 0.170E+01   0.245E-01 -.272E+02 -.176E+01   -.214E-02 -.364E-01 0.794E-01   0.151E-04 0.115E-04 -.601E-04
   -.159E-01 -.163E+02 0.173E+01   0.156E-01 0.162E+02 -.167E+01   0.284E-03 0.581E-01 -.783E-01   0.935E-05 0.477E-04 0.443E-04
   -.369E-01 0.272E+02 0.160E+01   0.352E-01 -.272E+02 -.156E+01   0.569E-03 -.513E-01 -.736E-01   0.126E-04 -.297E-04 0.524E-04
   -.116E-01 -.166E+02 0.826E+00   0.108E-01 0.166E+02 -.862E+00   -.863E-04 0.611E-01 0.679E-01   0.168E-04 0.273E-04 -.580E-04
   0.612E+00 -.150E+03 -.383E+02   -.624E+00 0.149E+03 0.395E+02   -.438E-02 0.148E+01 -.119E+01   -.105E-03 0.665E-03 -.556E-03
   0.207E+01 0.165E+03 0.612E+02   -.207E+01 -.164E+03 -.624E+02   0.300E-02 -.152E+01 0.121E+01   -.132E-03 -.268E-03 0.113E-02
   0.200E+01 -.144E+03 0.652E+02   -.202E+01 0.143E+03 -.665E+02   0.170E-01 0.145E+01 0.126E+01   0.413E-03 0.110E-04 0.557E-03
   0.242E+01 0.169E+03 -.481E+02   -.241E+01 -.168E+03 0.493E+02   0.726E-02 -.146E+01 -.125E+01   0.236E-03 -.721E-03 -.120E-02
   0.145E+00 0.108E+03 0.630E+01   -.116E+00 -.108E+03 -.693E+01   -.181E-01 0.340E+00 0.621E+00   0.490E-04 -.769E-03 0.573E-03
   0.728E-01 -.100E+03 0.391E+01   -.397E-01 0.101E+03 -.329E+01   -.235E-01 -.373E+00 -.623E+00   -.374E-04 0.728E-03 -.699E-04
   0.111E+00 0.107E+03 0.192E+01   -.661E-01 -.107E+03 -.137E+01   -.252E-01 0.362E+00 -.546E+00   0.330E-03 -.106E-02 0.464E-03
   0.319E+00 -.103E+03 0.489E+01   -.258E+00 0.103E+03 -.544E+01   -.590E-01 -.338E+00 0.543E+00   0.428E-03 0.110E-02 0.197E-03
   -.106E+00 -.589E+02 0.323E+01   0.969E-01 0.588E+02 -.324E+01   0.771E-02 0.355E-01 0.360E-01   0.871E-05 0.165E-03 -.125E-03
   -.132E+00 0.711E+02 0.250E+01   0.107E+00 -.710E+02 -.247E+01   0.157E-01 0.299E-01 -.762E-01   -.401E-04 0.243E-03 0.191E-03
   -.588E-01 -.576E+02 0.332E+01   0.544E-01 0.575E+02 -.335E+01   0.628E-02 0.780E-01 -.134E-02   0.101E-03 0.128E-03 -.176E-04
   -.680E-01 0.719E+02 0.918E+00   0.698E-01 -.719E+02 -.904E+00   -.233E-02 -.289E-01 0.297E-01   0.121E-03 0.303E-03 0.987E-04
   -.345E-01 0.272E+02 -.814E+00   0.320E-01 -.271E+02 0.764E+00   0.626E-03 -.618E-01 0.744E-01   -.382E-04 -.131E-03 -.241E-04
   -.286E-01 -.145E+02 0.255E+00   0.294E-01 0.144E+02 -.202E+00   -.646E-03 0.482E-01 -.720E-01   0.440E-05 0.168E-03 0.861E-04
   -.845E-02 0.273E+02 -.143E+01   0.100E-01 -.273E+02 0.146E+01   -.215E-02 -.679E-01 -.629E-01   0.738E-05 -.106E-03 0.741E-04
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   0.433E+02 0.956E+02 -.338E+02   -.488E+02 -.964E+02 0.385E+02   0.541E+01 0.820E+00 -.476E+01   -.444E-03 0.138E-03 0.609E-03
   0.433E+02 0.890E+02 0.285E+02   -.487E+02 -.898E+02 -.332E+02   0.539E+01 0.793E+00 0.472E+01   0.519E-03 0.418E-03 0.416E-04
   0.422E+02 -.923E+02 0.357E+02   -.475E+02 0.930E+02 -.404E+02   0.536E+01 -.776E+00 0.467E+01   -.304E-04 -.203E-03 -.838E-04
   0.413E+02 -.837E+02 -.294E+02   -.467E+02 0.844E+02 0.341E+02   0.535E+01 -.731E+00 -.477E+01   0.845E-05 -.683E-03 0.109E-03
   0.429E+02 -.811E+02 0.328E+02   -.483E+02 0.820E+02 -.375E+02   0.549E+01 -.837E+00 0.467E+01   -.139E-03 -.711E-03 -.107E-03
   0.422E+02 -.898E+02 -.376E+02   -.475E+02 0.906E+02 0.423E+02   0.539E+01 -.793E+00 -.469E+01   0.429E-03 -.264E-03 -.821E-04
   0.424E+02 -.892E+02 0.249E+02   -.478E+02 0.899E+02 -.296E+02   0.538E+01 -.731E+00 0.470E+01   -.122E-03 -.167E-03 -.196E-03
   0.421E+02 -.931E+02 -.287E+02   -.474E+02 0.937E+02 0.334E+02   0.534E+01 -.682E+00 -.472E+01   0.295E-04 -.178E-04 0.592E-04
   0.441E+02 -.948E+02 0.354E+02   -.495E+02 0.957E+02 -.401E+02   0.545E+01 -.894E+00 0.468E+01   0.142E-03 -.106E-03 -.488E-03
   0.438E+02 -.804E+02 -.284E+02   -.491E+02 0.811E+02 0.331E+02   0.535E+01 -.667E+00 -.470E+01   0.840E-03 -.676E-03 -.349E-03
   0.441E+02 -.854E+02 0.328E+02   -.495E+02 0.862E+02 -.375E+02   0.538E+01 -.870E+00 0.471E+01   0.423E-03 -.497E-03 0.180E-03
   0.436E+02 -.890E+02 -.381E+02   -.489E+02 0.898E+02 0.428E+02   0.536E+01 -.794E+00 -.470E+01   0.297E-03 -.296E-03 0.148E-03
   0.435E+02 -.912E+02 0.257E+02   -.488E+02 0.919E+02 -.303E+02   0.540E+01 -.769E+00 0.469E+01   -.108E-03 -.186E-03 -.354E-03
   0.426E+02 -.934E+02 -.277E+02   -.479E+02 0.941E+02 0.323E+02   0.534E+01 -.745E+00 -.469E+01   0.471E-03 -.120E-03 -.610E-04
   -.101E+02 -.418E+02 0.851E+01   0.112E+02 0.464E+02 -.114E+02   -.114E+01 -.458E+01 0.295E+01   -.231E-04 0.517E-03 0.236E-03
   0.589E+02 -.152E+02 -.419E+02   -.638E+02 0.157E+02 0.437E+02   0.503E+01 -.496E+00 -.185E+01   -.153E-03 0.585E-04 0.676E-03
   -.365E+02 -.109E+02 -.694E+02   0.398E+02 0.110E+02 0.737E+02   -.328E+01 -.227E-01 -.425E+01   0.153E-03 -.291E-03 0.553E-03
   -.339E+02 -.237E+02 -.667E+02   0.371E+02 0.229E+02 0.709E+02   -.325E+01 0.796E+00 -.421E+01   0.109E-03 -.233E-03 0.364E-03
   0.613E+02 -.287E+02 -.401E+02   -.663E+02 0.287E+02 0.419E+02   0.505E+01 -.877E-01 -.186E+01   0.489E-04 -.463E-03 0.707E-03
   -.558E+00 0.280E+01 0.137E+02   0.104E+01 -.726E+01 -.170E+02   -.475E+00 0.447E+01 0.329E+01   0.471E-04 -.524E-03 0.487E-03
   -.156E+02 -.379E+02 -.113E+02   0.176E+02 0.422E+02 0.142E+02   -.194E+01 -.433E+01 -.292E+01   0.188E-03 0.652E-03 0.350E-03
   -.214E+02 -.984E+01 0.748E+02   0.235E+02 0.102E+02 -.797E+02   -.212E+01 -.361E+00 0.491E+01   0.320E-03 -.382E-03 -.831E-03
   0.639E+02 -.133E+02 0.234E+02   -.691E+02 0.140E+02 -.238E+02   0.530E+01 -.654E+00 0.503E+00   -.646E-03 0.995E-04 -.392E-03
   0.664E+02 -.254E+02 0.257E+02   -.717E+02 0.254E+02 -.262E+02   0.536E+01 -.697E-01 0.515E+00   -.436E-03 -.337E-03 -.635E-03
   -.188E+02 -.234E+02 0.767E+02   0.208E+02 0.231E+02 -.816E+02   -.208E+01 0.311E+00 0.494E+01   0.229E-03 -.988E-04 -.806E-03
   -.716E+01 0.530E+01 -.511E+01   0.852E+01 -.100E+02 0.770E+01   -.135E+01 0.473E+01 -.260E+01   0.143E-03 -.994E-03 0.849E-05
   -.387E+02 -.263E+02 0.285E+01   0.404E+02 0.287E+02 -.292E+01   -.179E+01 -.240E+01 0.648E-01   -.811E-04 0.361E-03 0.310E-03
   -.345E+02 -.108E+02 0.532E+01   0.359E+02 0.824E+01 -.556E+01   -.144E+01 0.261E+01 0.236E+00   -.176E-03 -.694E-03 0.277E-03
   -.191E+02 -.981E+02 -.239E+02   0.218E+02 0.982E+02 0.153E+02   -.263E+01 -.108E+00 0.864E+01   0.826E-02 -.206E-02 0.531E-02
   -.258E+02 -.852E+02 0.309E+02   0.311E+02 0.846E+02 -.236E+02   -.525E+01 0.592E+00 -.728E+01   0.633E-02 -.956E-03 -.572E-02
   0.141E+02 -.110E+03 -.130E+03   -.147E+02 0.113E+03 0.133E+03   0.479E+00 -.277E+01 -.217E+01   0.172E-02 -.211E-02 0.153E-02
   0.324E+02 -.463E+02 -.118E+03   -.334E+02 0.435E+02 0.120E+03   0.872E+00 0.287E+01 -.196E+01   0.288E-02 -.663E-03 0.166E-02
   0.330E+02 -.102E+03 0.111E+03   -.341E+02 0.105E+03 -.113E+03   0.938E+00 -.296E+01 0.175E+01   0.280E-02 -.282E-02 -.659E-03
   0.502E+02 -.386E+02 0.124E+03   -.516E+02 0.360E+02 -.126E+03   0.132E+01 0.270E+01 0.195E+01   0.277E-02 0.101E-02 -.208E-02
 -----------------------------------------------------------------------------------------------
   0.456E+03 -.758E-01 -.122E+01   0.227E-12 0.161E-11 0.156E-12   -.456E+03 0.207E+00 0.131E+01   0.124E+00 0.107E-01 0.196E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792        -0.000039      0.003115      0.019573
      0.00000     12.39458      3.05075         0.000080      0.012424     -0.022848
      1.93346     10.46111      5.78509        -0.001030     -0.013370     -0.036054
      1.93346     12.39458      1.68358        -0.000736      0.016981      0.030958
      0.03623     18.23384      4.40617        -0.016870      0.049890      0.001174
      0.02693      4.62780      3.06278         0.003667     -0.088225      0.025083
      1.96877     18.24588      5.79706         0.000568      0.018721      0.001238
      1.95962      4.61355      1.67178         0.014270     -0.034727     -0.013046
     -0.00938      6.59709      4.40813         0.010786      0.016879     -0.003394
     -0.00121     16.26348      3.06214         0.009725     -0.031625     -0.006626
      1.92808      6.58806      5.79411         0.019749      0.023027      0.002209
      1.93327     16.26729      1.67105         0.002176     -0.025689     -0.005255
      0.00000     14.32804      4.41792        -0.001038     -0.037615      0.032903
      0.00000      8.52765      3.05075        -0.009002      0.075449     -0.045428
      1.93346     14.32804      5.78509         0.002040     -0.010873     -0.037123
      1.93346      8.52765      1.68358        -0.000222      0.042178      0.043924
      0.00000     10.46111      9.88659        -0.001740     -0.013174      0.023851
      0.00000     12.39458      8.51942         0.000312      0.008976     -0.019222
      1.93346     10.46111     11.25376        -0.000452     -0.015732     -0.028248
      1.93346     12.39458      7.15225        -0.000587      0.016994      0.032800
      0.03046     18.22529      9.88171        -0.011112      0.045510     -0.024218
      0.03574      4.62075      8.52491        -0.003330     -0.035604     -0.004665
      1.96555     18.23536     11.26733        -0.017966      0.036294      0.003198
      1.96993      4.61160      7.13789        -0.004456     -0.017401      0.002403
     -0.00005      6.59190      9.87153         0.008819      0.008483      0.014943
     -0.00351     16.25863      8.52946         0.010900      0.006033     -0.004034
      1.93253      6.58788     11.26643         0.008199      0.020040     -0.014284
      1.93361     16.26845      7.14128         0.005517     -0.032490     -0.002173
      0.00000     14.32804      9.88659        -0.004317     -0.068392      0.044900
      0.00000      8.52765      8.51942         0.004926      0.051387     -0.046602
      1.93346     14.32804     11.25376        -0.001029     -0.043253     -0.039418
      1.93346      8.52765      7.15225        -0.002258      0.022284      0.028563
      0.00000     10.46111     15.35526        -0.000198     -0.010410      0.032609
      0.00000     12.39458     13.98809        -0.000116      0.017638     -0.029447
      1.93346     10.46111      0.31642        -0.003091     -0.004042     -0.036994
      1.93346     12.39458     12.62092        -0.001357      0.009863      0.035851
      0.03619     18.23694     15.35055        -0.013091      0.049106     -0.033811
      0.03045      4.62775     13.99001         0.009233     -0.067343      0.028080
      1.97329     18.24355      0.32816        -0.019159      0.042541      0.014993
      1.96864      4.61173     12.60825        -0.016165     -0.037042     -0.020602
     -0.00459      6.59325     15.34361         0.013379      0.012400      0.025024
     -0.00314     16.26540     14.00308         0.004078     -0.023562     -0.018150
      1.93109      6.59122      0.32832         0.009855     -0.007035     -0.008799
      1.93186     16.26186     12.61205         0.008989      0.000779      0.013000
      0.00000     14.32804     15.35526        -0.004531     -0.047001      0.053658
      0.00000      8.52765     13.98809        -0.006782      0.059782     -0.042880
      1.93346     14.32804      0.31642        -0.000912     -0.015895     -0.050540
      1.93346      8.52765     12.62092        -0.001698      0.015417      0.051446
      3.86693     10.46111      4.41792        -0.001696     -0.003362      0.032027
      3.86693     12.39458      3.05075         0.000080      0.014098     -0.031949
      5.80039     10.46111      5.78509         0.000505     -0.011548     -0.034201
      5.80039     12.39458      1.68358         0.000226      0.017406      0.032665
      3.90324     18.24051      4.40476        -0.027333      0.030813     -0.012059
      3.89626      4.60540      3.05945        -0.024326     -0.004215      0.024551
      5.83406     18.24170      5.79112        -0.019101      0.023039      0.023362
      5.82949      4.60640      1.67253        -0.019574     -0.022425     -0.028898
      3.86116      6.58734      4.40026         0.001484     -0.004836      0.015825
      3.86557     16.26519      3.06173         0.007627     -0.011847      0.004506
      5.79188      6.59033      5.79864        -0.002501      0.030586     -0.025188
      5.79914     16.26832      1.67025        -0.000805     -0.037642      0.003540
      3.86693     14.32804      4.41792        -0.000550     -0.024391      0.035679
      3.86693      8.52765      3.05075        -0.002380      0.039757     -0.051216
      5.80039     14.32804      5.78509        -0.005300     -0.027190     -0.045962
      5.80039      8.52765      1.68358        -0.004100      0.031158      0.041246
      3.86693     10.46111      9.88659        -0.001372     -0.014415      0.031226
      3.86693     12.39458      8.51942        -0.001041      0.014100     -0.029654
      5.80039     10.46111     11.25376         0.000008     -0.013406     -0.025986
      5.80039     12.39458      7.15225         0.000774      0.017555      0.032387
      3.89796     18.24291      9.87686        -0.015115      0.018241     -0.012452
      3.90228      4.61827      8.53001        -0.019736     -0.042609     -0.003541
      5.82953     18.23941     11.26654        -0.007898      0.032797      0.005890
      5.83224      4.61829      7.14181        -0.012807     -0.038790     -0.024592
      3.86449      6.59177      9.87272         0.003914      0.007801      0.014482
      3.86755     16.26608      8.53445        -0.009077      0.002949     -0.022195
      5.79933      6.59435     11.26113        -0.002681      0.009288     -0.008321
      5.79797     16.26890      7.13645         0.005833     -0.045931      0.022325
      3.86693     14.32804      9.88659         0.002754     -0.037349      0.048932
      3.86693      8.52765      8.51942        -0.004162      0.046155     -0.050047
      5.80039     14.32804     11.25376        -0.003444     -0.037157     -0.037963
      5.80039      8.52765      7.15225        -0.011351      0.048694      0.045824
      3.86693     10.46111     15.35526         0.000755     -0.013271      0.040477
      3.86693     12.39458     13.98809        -0.000138      0.018335     -0.036014
      5.80039     10.46111      0.31642        -0.000061     -0.006707     -0.040630
      5.80039     12.39458     12.62092         0.000915      0.013043      0.037096
      3.90429     18.24163     15.34286        -0.024733      0.043217     -0.016955
      3.90081      4.61729     13.99716        -0.001624     -0.045755      0.006687
      5.83429     18.24294      0.32666        -0.003805      0.040786      0.036636
      5.83143      4.62275     12.60437        -0.006007     -0.041038     -0.003132
      3.86578      6.58980     15.34217        -0.009829      0.015601      0.029312
      3.86567     16.26576     14.00402         0.001360     -0.025908     -0.025241
      5.79630      6.58580      0.33303         0.007094      0.023909     -0.019338
      5.79638     16.26546     12.60861         0.010088     -0.020410      0.026174
      3.86693     14.32804     15.35526        -0.000003     -0.042520      0.064450
      3.86693      8.52765     13.98809        -0.000153      0.038088     -0.047990
      5.80039     14.32804      0.31642         0.000380     -0.017351     -0.047749
      5.80039      8.52765     12.62092         0.000448      0.040759      0.051854
      7.33215     24.93668      8.61561         0.152942     -0.021150     -0.031560
      0.10935      3.34226      4.16380        -0.016006     -0.028274     -0.043206
      2.03807      3.31601      0.58588        -0.034780     -0.007209     -0.000694
      0.11298      3.32356      9.60987        -0.031656     -0.029496      0.009281
      2.04563      3.30687      6.06107        -0.009486      0.012107      0.010652
      0.10502      3.32755     15.07336         0.008343     -0.021404     -0.036898
      2.04630      3.30781     11.52924        -0.007374      0.022168      0.029428
      3.98290      3.30778      4.14632        -0.042277     -0.011745     -0.039964
      5.90583      3.31014      0.58557        -0.002832      0.006214      0.024128
      3.98354      3.31260      9.60649        -0.006845      0.001536     -0.034582
      5.89733      3.32123      6.05459         0.015912      0.012694      0.040054
      3.98674      3.31292     15.07727        -0.009472      0.010607     -0.043022
      5.90817      3.31753     11.52782         0.010367      0.008593      0.022777
      0.10766     19.52371      3.31212        -0.009772      0.040917      0.007829
      2.04386     19.54742      6.87766        -0.009043     -0.000482     -0.008360
      0.10554     19.52065      8.79280        -0.011942      0.041262      0.026460
      2.03859     19.53751     12.34784        -0.021245      0.007256     -0.008469
      0.10295     19.53465     14.26406        -0.012079      0.010695      0.003375
      2.04438     19.54714      1.40756        -0.016662     -0.020729     -0.011300
      3.98737     19.54245      3.32295        -0.042342      0.014367      0.035993
      5.89159     19.54194      6.87360         0.025204      0.006804     -0.007081
      3.97996     19.54551      8.79569        -0.033798     -0.003426      0.025523
      5.90822     19.54362     12.34486        -0.009363      0.001258     -0.017342
      3.97806     19.54112     14.25715        -0.023709     -0.011563      0.032178
      5.90249     19.54517      1.40829        -0.000352     -0.019647     -0.032616
      7.07670      3.26411      4.80784         0.017695     -0.000637     -0.007987
      1.27891      3.24240     -0.06711         0.033722      0.017678      0.029766
      7.08299      3.24641     10.25554         0.029253      0.006042     -0.008479
      1.28710      3.24439      5.40605        -0.000594      0.002120      0.012861
      7.07399      3.24704     15.71548         0.013347      0.000710      0.023348
      1.28768      3.23709     10.87750         0.000020      0.003862      0.005470
      3.21936      3.21400      4.78982         0.011239      0.042970     -0.014401
      5.14736      3.23857     -0.06906         0.031836      0.013993      0.030132
      3.21970      3.22671     10.24821        -0.003520      0.011747      0.020247
      5.13427      3.25076      5.40494         0.043706      0.002039      0.007265
      3.22713      3.22957     15.72481        -0.028911      0.018613      0.000596
      5.14592      3.23744     10.88139         0.017663      0.012987     -0.007100
      7.07633     19.60218      2.66650         0.027248     -0.008829      0.019125
      1.28623     19.61870      7.53114        -0.009816     -0.012824     -0.024976
      7.06851     19.60669      8.15888         0.033030     -0.010434     -0.025223
      1.27371     19.61782     12.99220         0.030498     -0.019990     -0.010241
      7.07222     19.60644     13.61790         0.040055     -0.002176      0.012465
      1.28291     19.61226      2.05883         0.020424     -0.002746     -0.019814
      3.22007     19.63647      2.68505         0.011848     -0.036447     -0.001685
      5.12883     19.60500      7.52343         0.045996      0.001552     -0.007995
      3.21748     19.63620      8.15023         0.014793     -0.035379      0.024998
      5.14539     19.62428     12.99207         0.021523     -0.020154     -0.013403
      3.21237     19.61826     13.61334         0.020299     -0.016701      0.008785
      5.13909     19.61926      2.05681         0.047414     -0.018574     -0.013748
      6.71758     27.02366     10.40860         0.007804     -0.021677      0.017929
      5.45456     26.22269     11.38594         0.046655      0.017016     -0.050952
      7.16655     26.12534     11.88479        -0.027285      0.009037      0.006501
      6.99164     23.54550     11.78728        -0.026367     -0.012420      0.013240
      5.28249     23.72818     11.30028         0.053303     -0.026961     -0.055224
      6.41987     22.83059     10.25408         0.010823      0.012108      0.024480
      6.43230     27.15559      7.13432         0.005813     -0.005044     -0.007425
      6.48204     26.37919      5.52770        -0.029824      0.000822      0.022418
      4.94792     26.44094      6.44130         0.071633      0.017536      0.030755
      4.78277     23.90776      6.35773         0.042967     -0.027269      0.021249
      6.31521     23.83086      5.44203        -0.033268      0.002996      0.018131
      6.15917     22.96218      6.99311         0.000692      0.014503     -0.020047
      0.47226     26.15581      8.58551        -0.052096     -0.065970     -0.003431
      0.29811     23.61391      8.49708        -0.042265      0.079592     -0.001567
      6.65855     24.92567     10.20729         0.010573     -0.022808      0.012402
      6.37872     25.05018      7.17812         0.081993     -0.025403      0.038787
      6.49155     26.12702     11.00480        -0.045356     -0.022474      0.032197
      6.32302     23.70329     10.91694        -0.042541      0.055320      0.022160
      6.04526     26.31143      6.54535        -0.104105      0.002642     -0.069813
      5.88636     23.88735      6.46360        -0.065174      0.017888     -0.038776
 -----------------------------------------------------------------------------------
    total drift:                               -0.021628      0.141499      0.110527


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7307475373 eV

  energy  without entropy=     -902.8213451813  energy(sigma->0) =     -902.76094675
 
 d Force = 0.2626886E-02[-0.121E-04, 0.527E-02]  d Energy = 0.2614256E-02 0.126E-04
 d Force =-0.1249786E+02[-0.124E+02,-0.126E+02]  d Ewald  =-0.1249776E+02-0.974E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  110(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2521702E-02  (-0.4493636E-01)
 number of electron     596.0000073 magnetization 
 augmentation part       -4.7238555 magnetization 

  free energy =  -0.902733267567E+03  energy without entropy=  -0.902822597188E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  110(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.8074911E-03  (-0.8797133E-03)
 number of electron     596.0000073 magnetization 
 augmentation part       -4.7205404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1125
  1.1125

  free energy =  -0.902734075058E+03  energy without entropy=  -0.902826524387E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  110(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.6013829E-04  (-0.4539379E-04)
 number of electron     596.0000073 magnetization 
 augmentation part       -4.7232322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9950
  1.5084  0.4816

  free energy =  -0.902734135196E+03  energy without entropy=  -0.902821035565E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  110(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1087171E-03  (-0.3629717E-04)
 number of electron     596.0000073 magnetization 
 augmentation part       -4.7202864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2549
  2.4589  0.9681  0.3377

  free energy =  -0.902734026479E+03  energy without entropy=  -0.902826480914E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  110(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2385794E-04  (-0.1111771E-04)
 number of electron     596.0000073 magnetization 
 augmentation part       -4.7208619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2240
  2.4031  1.0753  1.0753  0.3424

  free energy =  -0.902734002621E+03  energy without entropy=  -0.902824754536E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  110(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.5783149E-06  (-0.2330507E-05)
 number of electron     596.0000073 magnetization 
 augmentation part       -4.7208619 magnetization 

  free energy =  -0.902734002043E+03  energy without entropy=  -0.902824489847E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6385       2 -87.6391       3 -87.6420       4 -87.6425       5 -88.0197
       6 -88.0191       7 -88.0290       8 -88.0288       9 -87.6219      10 -87.6251
      11 -87.6290      12 -87.6276      13 -87.6478      14 -87.6456      15 -87.6521
      16 -87.6518      17 -87.6417      18 -87.6406      19 -87.6441      20 -87.6432
      21 -88.0137      22 -88.0214      23 -88.0233      24 -88.0208      25 -87.6279
      26 -87.6213      27 -87.6300      28 -87.6300      29 -87.6485      30 -87.6497
      31 -87.6539      32 -87.6523      33 -87.6410      34 -87.6410      35 -87.6433
      36 -87.6434      37 -88.0160      38 -88.0132      39 -88.0217      40 -88.0257
      41 -87.6263      42 -87.6269      43 -87.6290      44 -87.6269      45 -87.6477
      46 -87.6499      47 -87.6512      48 -87.6555      49 -87.6438      50 -87.6427
      51 -87.6424      52 -87.6424      53 -88.0255      54 -88.0381      55 -88.0150
      56 -88.0270      57 -87.6311      58 -87.6251      59 -87.6254      60 -87.6281
      61 -87.6505      62 -87.6522      63 -87.6505      64 -87.6525      65 -87.6438
      66 -87.6447      67 -87.6423      68 -87.6431      69 -88.0333      70 -88.0243
      71 -88.0217      72 -88.0178      73 -87.6258      74 -87.6298      75 -87.6258
      76 -87.6270      77 -87.6545      78 -87.6500      79 -87.6535      80 -87.6510
      81 -87.6448      82 -87.6441      83 -87.6435      84 -87.6426      85 -88.0273
      86 -88.0332      87 -88.0201      88 -88.0172      89 -87.6298      90 -87.6257
      91 -87.6316      92 -87.6280      93 -87.6497      94 -87.6547      95 -87.6509
      96 -87.6528      97 -86.2254      98 -74.7993      99 -74.8076     100 -74.8191
     101 -74.7958     102 -74.8070     103 -74.8134     104 -74.8426     105 -74.8038
     106 -74.8305     107 -74.8028     108 -74.8421     109 -74.8130     110 -74.8059
     111 -74.8072     112 -74.8152     113 -74.8139     114 -74.8028     115 -74.7982
     116 -74.8366     117 -74.7941     118 -74.8336     119 -74.8161     120 -74.8211
     121 -74.8058     122 -38.1487     123 -38.1747     124 -38.1998     125 -38.1560
     126 -38.1955     127 -38.1928     128 -38.2226     129 -38.1651     130 -38.2275
     131 -38.1535     132 -38.2320     133 -38.1899     134 -38.1607     135 -38.1790
     136 -38.2104     137 -38.1832     138 -38.1780     139 -38.1602     140 -38.2232
     141 -38.1660     142 -38.2127     143 -38.1790     144 -38.1906     145 -38.1591
     146 -35.0066     147 -34.7229     148 -34.6962     149 -34.6954     150 -34.7196
     151 -34.9941     152 -34.9981     153 -34.7038     154 -34.6942     155 -34.6932
     156 -34.6994     157 -34.9851     158 -33.4154     159 -33.4126     160 -66.0055
     161 -66.0174     162 -52.1171     163 -52.1137     164 -52.1128     165 -52.1069
 
 
 
 E-fermi :   2.2519     XC(G=0):  -6.8077     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5013      2.00000
      2     -19.4957      2.00000
      3     -19.4736      2.00000
      4     -19.4696      2.00000
      5     -19.4677      2.00000
      6     -19.4643      2.00000
      7     -19.0204      2.00000
      8     -19.0191      2.00000
      9     -19.0159      2.00000
     10     -19.0125      2.00000
     11     -19.0124      2.00000
     12     -19.0032      2.00000
     13     -19.0027      2.00000
     14     -19.0014      2.00000
     15     -18.9905      2.00000
     16     -18.9893      2.00000
     17     -18.9889      2.00000
     18     -18.9882      2.00000
     19     -18.5954      2.00000
     20     -18.5871      2.00000
     21     -18.5817      2.00000
     22     -18.5804      2.00000
     23     -18.5433      2.00000
     24     -18.5426      2.00000
     25     -15.4228      2.00000
     26     -15.1943      2.00000
     27     -10.5208      2.00000
     28     -10.4657      2.00000
     29     -10.2425      2.00000
     30      -9.9142      2.00000
     31      -9.7732      2.00000
     32      -9.7721      2.00000
     33      -9.4651      2.00000
     34      -9.4626      2.00000
     35      -9.4470      2.00000
     36      -9.0423      2.00000
     37      -9.0395      2.00000
     38      -8.9267      2.00000
     39      -8.7481      2.00000
     40      -8.6178      2.00000
     41      -8.6150      2.00000
     42      -8.4025      2.00000
     43      -8.4020      2.00000
     44      -8.3527      2.00000
     45      -8.2883      2.00000
     46      -8.2871      2.00000
     47      -8.2680      2.00000
     48      -8.2642      2.00000
     49      -8.1323      2.00000
     50      -8.1304      2.00000
     51      -8.1259      2.00000
     52      -8.1218      2.00000
     53      -8.1120      2.00000
     54      -8.1112      2.00000
     55      -8.0987      2.00000
     56      -8.0550      2.00000
     57      -8.0443      2.00000
     58      -8.0368      2.00000
     59      -8.0331      2.00000
     60      -8.0264      2.00000
     61      -8.0252      2.00000
     62      -8.0237      2.00000
     63      -8.0193      2.00000
     64      -7.8181      2.00000
     65      -7.8157      2.00000
     66      -7.8111      2.00000
     67      -7.8083      2.00000
     68      -7.7949      2.00000
     69      -7.7819      2.00000
     70      -7.6814      2.00000
     71      -7.4389      2.00000
     72      -7.4304      2.00000
     73      -7.4027      2.00000
     74      -7.4012      2.00000
     75      -7.3989      2.00000
     76      -7.3963      2.00000
     77      -7.1983      2.00000
     78      -7.1909      2.00000
     79      -7.1878      2.00000
     80      -7.1803      2.00000
     81      -7.0011      2.00000
     82      -6.9999      2.00000
     83      -6.9744      2.00000
     84      -6.8859      2.00000
     85      -6.8832      2.00000
     86      -6.7829      2.00000
     87      -6.7823      2.00000
     88      -6.7812      2.00000
     89      -6.7807      2.00000
     90      -6.4470      2.00000
     91      -6.1919      2.00000
     92      -6.1843      2.00000
     93      -6.1667      2.00000
     94      -6.1615      2.00000
     95      -6.1305      2.00000
     96      -6.1046      2.00000
     97      -6.0989      2.00000
     98      -6.0540      2.00000
     99      -6.0530      2.00000
    100      -6.0491      2.00000
    101      -6.0478      2.00000
    102      -6.0389      2.00000
    103      -5.6936      2.00000
    104      -5.4823      2.00000
    105      -5.4711      2.00000
    106      -5.4293      2.00000
    107      -5.4226      2.00000
    108      -5.3884      2.00000
    109      -5.3874      2.00000
    110      -5.3841      2.00000
    111      -5.3831      2.00000
    112      -5.1203      2.00000
    113      -5.1200      2.00000
    114      -5.1192      2.00000
    115      -5.1191      2.00000
    116      -5.0888      2.00000
    117      -5.0142      2.00000
    118      -5.0126      2.00000
    119      -4.8650      2.00000
    120      -4.8628      2.00000
    121      -4.8600      2.00000
    122      -4.8538      2.00000
    123      -4.6908      2.00000
    124      -4.6902      2.00000
    125      -4.6856      2.00000
    126      -4.6800      2.00000
    127      -4.6681      2.00000
    128      -4.6615      2.00000
    129      -4.6606      2.00000
    130      -4.6559      2.00000
    131      -4.6509      2.00000
    132      -4.5129      2.00000
    133      -4.3919      2.00000
    134      -4.3860      2.00000
    135      -4.3437      2.00000
    136      -4.3407      2.00000
    137      -4.2680      2.00000
    138      -4.1567      2.00000
    139      -4.1526      2.00000
    140      -4.0837      2.00000
    141      -4.0825      2.00000
    142      -4.0563      2.00000
    143      -4.0047      2.00000
    144      -3.9810      2.00000
    145      -3.8750      2.00000
    146      -3.7287      2.00000
    147      -3.7249      2.00000
    148      -3.5949      2.00000
    149      -3.5929      2.00000
    150      -3.4087      2.00000
    151      -3.4062      2.00000
    152      -3.3968      2.00000
    153      -3.3952      2.00000
    154      -3.3916      2.00000
    155      -3.3891      2.00000
    156      -3.3855      2.00000
    157      -3.3609      2.00000
    158      -3.3520      2.00000
    159      -3.3475      2.00000
    160      -3.3452      2.00000
    161      -3.3413      2.00000
    162      -3.3281      2.00000
    163      -3.0874      2.00000
    164      -3.0865      2.00000
    165      -3.0250      2.00000
    166      -2.9156      2.00000
    167      -2.9124      2.00000
    168      -2.8393      2.00000
    169      -2.8341      2.00000
    170      -2.8309      2.00000
    171      -2.8268      2.00000
    172      -2.6777      2.00000
    173      -2.6734      2.00000
    174      -2.6712      2.00000
    175      -2.6649      2.00000
    176      -2.6412      2.00000
    177      -2.5667      2.00000
    178      -2.5199      2.00000
    179      -2.4991      2.00000
    180      -2.4983      2.00000
    181      -2.4485      2.00000
    182      -2.4396      2.00000
    183      -2.4389      2.00000
    184      -2.4377      2.00000
    185      -2.4296      2.00000
    186      -2.4257      2.00000
    187      -2.4235      2.00000
    188      -2.4202      2.00000
    189      -2.4177      2.00000
    190      -2.4082      2.00000
    191      -2.3841      2.00000
    192      -2.3266      2.00000
    193      -2.3220      2.00000
    194      -2.3182      2.00000
    195      -2.3152      2.00000
    196      -2.3070      2.00000
    197      -2.1020      2.00000
    198      -2.1009      2.00000
    199      -2.0899      2.00000
    200      -2.0894      2.00000
    201      -2.0693      2.00000
    202      -2.0398      2.00000
    203      -1.9739      2.00000
    204      -1.9719      2.00000
    205      -1.9718      2.00000
    206      -1.9701      2.00000
    207      -1.9337      2.00000
    208      -1.8614      2.00000
    209      -1.8603      2.00000
    210      -1.8591      2.00000
    211      -1.8575      2.00000
    212      -1.7801      2.00000
    213      -1.7788      2.00000
    214      -1.6675      2.00000
    215      -1.6651      2.00000
    216      -1.6378      2.00000
    217      -1.5949      2.00000
    218      -1.4747      2.00000
    219      -1.4595      2.00000
    220      -1.4579      2.00000
    221      -1.3583      2.00000
    222      -1.2930      2.00000
    223      -1.2912      2.00000
    224      -1.2862      2.00000
    225      -1.2586      2.00000
    226      -1.2581      2.00000
    227      -1.2227      2.00000
    228      -1.1049      2.00000
    229      -1.1035      2.00000
    230      -1.1029      2.00000
    231      -1.1007      2.00000
    232      -1.0709      2.00000
    233      -1.0702      2.00000
    234      -1.0511      2.00000
    235      -1.0500      2.00000
    236      -1.0483      2.00000
    237      -1.0477      2.00000
    238      -0.9217      2.00000
    239      -0.9188      2.00000
    240      -0.9048      2.00000
    241      -0.8934      2.00000
    242      -0.8918      2.00000
    243      -0.8489      2.00000
    244      -0.8047      2.00000
    245      -0.8038      2.00000
    246      -0.6064      2.00000
    247      -0.5998      2.00000
    248      -0.5149      2.00000
    249      -0.5129      2.00000
    250      -0.4667      2.00000
    251      -0.4660      2.00000
    252      -0.4528      2.00000
    253      -0.4511      2.00000
    254      -0.4500      2.00000
    255      -0.4493      2.00000
    256      -0.4430      2.00000
    257      -0.3532      2.00000
    258      -0.3493      2.00000
    259      -0.3015      2.00000
    260      -0.3003      2.00000
    261      -0.2438      2.00000
    262      -0.2420      2.00000
    263      -0.2410      2.00000
    264      -0.2385      2.00000
    265      -0.1138      2.00000
    266      -0.1115      2.00000
    267      -0.0289      2.00000
    268       0.0158      2.00000
    269       0.0191      2.00000
    270       0.0729      2.00000
    271       0.1119      2.00000
    272       0.1121      2.00000
    273       0.1142      2.00000
    274       0.1174      2.00000
    275       0.1582      2.00000
    276       0.1592      2.00000
    277       0.2585      2.00000
    278       0.2612      2.00000
    279       0.3505      2.00000
    280       0.3506      2.00000
    281       0.4224      2.00000
    282       0.4241      2.00000
    283       0.4946      2.00000
    284       0.4952      2.00000
    285       0.5049      2.00000
    286       0.5054      2.00000
    287       0.5702      2.00000
    288       0.6898      2.00000
    289       0.7740      2.00000
    290       0.7752      2.00000
    291       0.7849      2.00000
    292       0.7864      2.00000
    293       0.8914      2.00000
    294       1.0081      2.00000
    295       1.2996      2.00000
    296       1.4296      2.00000
    297       1.6872      2.00048
    298       2.0818      2.00389
    299       2.3099      0.53128
    300       2.4453     -0.04272
    301       2.4466     -0.04427
    302       2.5292     -0.06451
    303       2.5301     -0.06419
    304       2.5310     -0.06389
    305       2.5323     -0.06341
    306       2.5864     -0.03954
    307       2.8126     -0.00054
    308       2.8889     -0.00006
    309       2.8903     -0.00006
    310       2.9978     -0.00000
    311       3.0960     -0.00000
    312       3.0966     -0.00000
    313       3.1904     -0.00000
    314       3.1938     -0.00000
    315       3.2034     -0.00000
    316       3.2041     -0.00000
    317       3.2808     -0.00000
    318       3.2811     -0.00000
    319       3.2826     -0.00000
    320       3.2845     -0.00000
    321       3.2880     -0.00000
    322       3.3452     -0.00000
    323       3.3487     -0.00000
    324       3.3743     -0.00000
    325       3.3747     -0.00000
    326       3.4109     -0.00000
    327       3.4121     -0.00000
    328       3.4806     -0.00000
    329       3.4851     -0.00000
    330       3.4851     -0.00000
    331       3.4864     -0.00000
    332       3.4870     -0.00000
    333       3.4898     -0.00000
    334       3.5563     -0.00000
    335       3.5575     -0.00000
    336       3.5583     -0.00000
    337       3.5600     -0.00000
    338       3.6339     -0.00000
    339       3.6347     -0.00000
    340       3.6372     -0.00000
    341       3.6386     -0.00000
    342       3.8916     -0.00000
    343       3.8927     -0.00000
    344       4.0112     -0.00000
    345       4.0391     -0.00000
    346       4.0400     -0.00000
    347       4.0418     -0.00000
    348       4.0432     -0.00000
    349       4.1291     -0.00000
    350       4.1319     -0.00000
    351       4.1350     -0.00000
    352       4.1399     -0.00000
    353       4.1411     -0.00000
    354       4.1689     -0.00000
    355       4.3643     -0.00000
    356       4.3651     -0.00000
    357       4.3656     -0.00000
    358       4.3671     -0.00000
    359       4.3720     -0.00000
    360       4.3904     -0.00000
    361       4.4275     -0.00000
    362       4.4300     -0.00000
    363       4.4620     -0.00000
    364       4.4651     -0.00000
    365       4.5297     -0.00000
    366       4.5973     -0.00000
    367       4.7336     -0.00000
    368       4.7349     -0.00000
    369       4.7557     -0.00000
    370       4.7635     -0.00000
    371       4.8127     -0.00000
    372       4.8361     -0.00000
    373       4.8365     -0.00000
    374       4.9218     -0.00000
    375       4.9471     -0.00000
    376       4.9482     -0.00000
    377       4.9508     -0.00000
    378       4.9533     -0.00000
    379       4.9832     -0.00000
    380       4.9846     -0.00000
    381       5.0532     -0.00000
    382       5.0544     -0.00000
    383       5.0809     -0.00000
    384       5.0832     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3642      2.00000
      2     -19.3576      2.00000
      3     -19.3462      2.00000
      4     -19.3433      2.00000
      5     -19.3426      2.00000
      6     -19.3382      2.00000
      7     -19.3356      2.00000
      8     -19.3327      2.00000
      9     -19.3246      2.00000
     10     -19.3200      2.00000
     11     -19.3196      2.00000
     12     -19.3166      2.00000
     13     -18.7142      2.00000
     14     -18.7073      2.00000
     15     -18.7058      2.00000
     16     -18.7046      2.00000
     17     -18.7042      2.00000
     18     -18.6976      2.00000
     19     -18.6913      2.00000
     20     -18.6883      2.00000
     21     -18.6823      2.00000
     22     -18.6768      2.00000
     23     -18.6659      2.00000
     24     -18.6615      2.00000
     25     -15.4228      2.00000
     26     -15.1943      2.00000
     27     -10.5208      2.00000
     28     -10.4657      2.00000
     29      -9.7156      2.00000
     30      -9.7142      2.00000
     31      -9.3998      2.00000
     32      -9.3961      2.00000
     33      -9.2753      2.00000
     34      -9.2746      2.00000
     35      -9.2744      2.00000
     36      -9.2728      2.00000
     37      -8.9955      2.00000
     38      -8.9937      2.00000
     39      -8.9929      2.00000
     40      -8.9892      2.00000
     41      -8.9617      2.00000
     42      -8.9540      2.00000
     43      -8.7483      2.00000
     44      -8.6393      2.00000
     45      -8.6359      2.00000
     46      -8.6322      2.00000
     47      -8.6296      2.00000
     48      -8.4813      2.00000
     49      -8.4710      2.00000
     50      -8.2848      2.00000
     51      -8.2810      2.00000
     52      -8.2770      2.00000
     53      -8.2761      2.00000
     54      -8.0987      2.00000
     55      -8.0198      2.00000
     56      -8.0189      2.00000
     57      -8.0181      2.00000
     58      -8.0172      2.00000
     59      -7.9652      2.00000
     60      -7.9639      2.00000
     61      -7.9622      2.00000
     62      -7.9605      2.00000
     63      -7.9312      2.00000
     64      -7.9217      2.00000
     65      -7.6942      2.00000
     66      -7.6930      2.00000
     67      -7.6906      2.00000
     68      -7.6901      2.00000
     69      -7.6550      2.00000
     70      -7.6519      2.00000
     71      -7.6507      2.00000
     72      -7.6491      2.00000
     73      -7.2839      2.00000
     74      -7.2761      2.00000
     75      -7.2708      2.00000
     76      -7.2688      2.00000
     77      -7.2588      2.00000
     78      -7.2507      2.00000
     79      -7.2317      2.00000
     80      -7.2278      2.00000
     81      -7.2252      2.00000
     82      -7.2216      2.00000
     83      -7.2183      2.00000
     84      -7.2171      2.00000
     85      -7.2157      2.00000
     86      -7.2121      2.00000
     87      -6.5399      2.00000
     88      -6.5395      2.00000
     89      -6.5235      2.00000
     90      -6.5181      2.00000
     91      -6.1043      2.00000
     92      -6.1018      2.00000
     93      -6.1003      2.00000
     94      -6.0981      2.00000
     95      -6.0972      2.00000
     96      -6.0945      2.00000
     97      -6.0384      2.00000
     98      -6.0108      2.00000
     99      -6.0056      2.00000
    100      -6.0041      2.00000
    101      -6.0010      2.00000
    102      -5.9198      2.00000
    103      -5.9172      2.00000
    104      -5.4852      2.00000
    105      -5.4841      2.00000
    106      -5.3281      2.00000
    107      -5.3230      2.00000
    108      -5.3187      2.00000
    109      -5.3132      2.00000
    110      -4.9924      2.00000
    111      -4.9912      2.00000
    112      -4.9903      2.00000
    113      -4.9889      2.00000
    114      -4.8504      2.00000
    115      -4.8448      2.00000
    116      -4.8062      2.00000
    117      -4.8045      2.00000
    118      -4.8038      2.00000
    119      -4.8030      2.00000
    120      -4.6681      2.00000
    121      -4.5473      2.00000
    122      -4.5470      2.00000
    123      -4.5465      2.00000
    124      -4.5462      2.00000
    125      -4.3321      2.00000
    126      -4.3305      2.00000
    127      -4.3294      2.00000
    128      -4.3265      2.00000
    129      -4.2828      2.00000
    130      -4.2763      2.00000
    131      -4.2683      2.00000
    132      -4.2396      2.00000
    133      -4.2365      2.00000
    134      -4.2341      2.00000
    135      -4.2314      2.00000
    136      -4.0594      2.00000
    137      -3.9811      2.00000
    138      -3.9269      2.00000
    139      -3.9231      2.00000
    140      -3.9218      2.00000
    141      -3.9185      2.00000
    142      -3.8759      2.00000
    143      -3.6377      2.00000
    144      -3.6320      2.00000
    145      -3.5584      2.00000
    146      -3.5568      2.00000
    147      -3.5513      2.00000
    148      -3.5492      2.00000
    149      -3.2910      2.00000
    150      -3.2892      2.00000
    151      -3.2863      2.00000
    152      -3.2850      2.00000
    153      -3.2052      2.00000
    154      -3.1951      2.00000
    155      -3.1837      2.00000
    156      -3.1735      2.00000
    157      -3.0897      2.00000
    158      -3.0875      2.00000
    159      -3.0847      2.00000
    160      -3.0842      2.00000
    161      -3.0201      2.00000
    162      -2.9940      2.00000
    163      -2.9928      2.00000
    164      -2.9881      2.00000
    165      -2.9871      2.00000
    166      -2.9524      2.00000
    167      -2.9494      2.00000
    168      -2.9466      2.00000
    169      -2.9426      2.00000
    170      -2.8957      2.00000
    171      -2.8947      2.00000
    172      -2.8934      2.00000
    173      -2.8924      2.00000
    174      -2.8666      2.00000
    175      -2.8645      2.00000
    176      -2.7644      2.00000
    177      -2.7595      2.00000
    178      -2.7339      2.00000
    179      -2.7278      2.00000
    180      -2.6126      2.00000
    181      -2.6120      2.00000
    182      -2.4522      2.00000
    183      -2.4466      2.00000
    184      -2.4097      2.00000
    185      -2.3849      2.00000
    186      -2.3389      2.00000
    187      -2.3384      2.00000
    188      -2.3373      2.00000
    189      -2.3342      2.00000
    190      -2.3170      2.00000
    191      -2.3160      2.00000
    192      -2.3153      2.00000
    193      -2.3130      2.00000
    194      -2.1707      2.00000
    195      -2.1678      2.00000
    196      -2.1672      2.00000
    197      -2.1651      2.00000
    198      -2.1482      2.00000
    199      -2.1457      2.00000
    200      -2.1439      2.00000
    201      -2.1393      2.00000
    202      -2.1373      2.00000
    203      -2.1354      2.00000
    204      -2.1327      2.00000
    205      -2.1295      2.00000
    206      -2.0720      2.00000
    207      -2.0408      2.00000
    208      -2.0372      2.00000
    209      -1.9343      2.00000
    210      -1.9259      2.00000
    211      -1.9231      2.00000
    212      -1.8849      2.00000
    213      -1.8840      2.00000
    214      -1.8800      2.00000
    215      -1.8784      2.00000
    216      -1.7276      2.00000
    217      -1.7259      2.00000
    218      -1.7250      2.00000
    219      -1.7234      2.00000
    220      -1.6643      2.00000
    221      -1.6623      2.00000
    222      -1.6331      2.00000
    223      -1.6324      2.00000
    224      -1.6306      2.00000
    225      -1.6295      2.00000
    226      -1.6176      2.00000
    227      -1.6108      2.00000
    228      -1.5212      2.00000
    229      -1.5187      2.00000
    230      -1.5185      2.00000
    231      -1.5161      2.00000
    232      -1.4732      2.00000
    233      -1.3601      2.00000
    234      -1.3091      2.00000
    235      -1.3055      2.00000
    236      -1.2052      2.00000
    237      -1.2043      2.00000
    238      -1.2023      2.00000
    239      -1.2017      2.00000
    240      -1.1361      2.00000
    241      -1.1333      2.00000
    242      -1.0303      2.00000
    243      -1.0258      2.00000
    244      -1.0203      2.00000
    245      -1.0175      2.00000
    246      -0.9844      2.00000
    247      -0.9786      2.00000
    248      -0.9692      2.00000
    249      -0.9689      2.00000
    250      -0.9653      2.00000
    251      -0.9613      2.00000
    252      -0.8464      2.00000
    253      -0.6388      2.00000
    254      -0.6350      2.00000
    255      -0.5785      2.00000
    256      -0.5773      2.00000
    257      -0.5772      2.00000
    258      -0.5768      2.00000
    259      -0.5245      2.00000
    260      -0.5239      2.00000
    261      -0.5181      2.00000
    262      -0.5174      2.00000
    263      -0.5111      2.00000
    264      -0.5093      2.00000
    265      -0.5082      2.00000
    266      -0.5079      2.00000
    267      -0.3822      2.00000
    268      -0.3772      2.00000
    269      -0.2622      2.00000
    270      -0.2608      2.00000
    271      -0.2571      2.00000
    272      -0.2566      2.00000
    273      -0.1656      2.00000
    274      -0.1635      2.00000
    275      -0.0953      2.00000
    276      -0.0941      2.00000
    277      -0.0694      2.00000
    278      -0.0689      2.00000
    279       0.0198      2.00000
    280       0.0213      2.00000
    281       0.0266      2.00000
    282       0.0288      2.00000
    283       0.1034      2.00000
    284       0.1035      2.00000
    285       0.1041      2.00000
    286       0.1069      2.00000
    287       0.4263      2.00000
    288       0.4271      2.00000
    289       0.4281      2.00000
    290       0.4299      2.00000
    291       0.6002      2.00000
    292       0.6004      2.00000
    293       0.6018      2.00000
    294       0.6029      2.00000
    295       0.6497      2.00000
    296       0.6555      2.00000
    297       1.6824      2.00043
    298       2.0867      1.99285
    299       2.4937     -0.07084
    300       2.4983     -0.07090
    301       2.7572     -0.00206
    302       2.7600     -0.00193
    303       3.0155     -0.00000
    304       3.0170     -0.00000
    305       3.3136     -0.00000
    306       3.3176     -0.00000
    307       3.3181     -0.00000
    308       3.3189     -0.00000
    309       3.3197     -0.00000
    310       3.3233     -0.00000
    311       3.4200     -0.00000
    312       3.4205     -0.00000
    313       3.4220     -0.00000
    314       3.4226     -0.00000
    315       3.6444     -0.00000
    316       3.6484     -0.00000
    317       3.6628     -0.00000
    318       3.6634     -0.00000
    319       3.6667     -0.00000
    320       3.6696     -0.00000
    321       3.6999     -0.00000
    322       3.7007     -0.00000
    323       3.7118     -0.00000
    324       3.7154     -0.00000
    325       3.7778     -0.00000
    326       3.7805     -0.00000
    327       3.7818     -0.00000
    328       3.7864     -0.00000
    329       4.0649     -0.00000
    330       4.0663     -0.00000
    331       4.0694     -0.00000
    332       4.0696     -0.00000
    333       4.1153     -0.00000
    334       4.1172     -0.00000
    335       4.2078     -0.00000
    336       4.2098     -0.00000
    337       4.2201     -0.00000
    338       4.2227     -0.00000
    339       4.3962     -0.00000
    340       4.3983     -0.00000
    341       4.4000     -0.00000
    342       4.4020     -0.00000
    343       4.4960     -0.00000
    344       4.4982     -0.00000
    345       4.4987     -0.00000
    346       4.4994     -0.00000
    347       4.5004     -0.00000
    348       4.5015     -0.00000
    349       4.5508     -0.00000
    350       4.5517     -0.00000
    351       4.5522     -0.00000
    352       4.5535     -0.00000
    353       4.5968     -0.00000
    354       4.6108     -0.00000
    355       4.8296     -0.00000
    356       4.8316     -0.00000
    357       4.8366     -0.00000
    358       4.8374     -0.00000
    359       4.9525     -0.00000
    360       4.9584     -0.00000
    361       4.9988     -0.00000
    362       4.9993     -0.00000
    363       4.9997     -0.00000
    364       5.0001     -0.00000
    365       5.0033     -0.00000
    366       5.0073     -0.00000
    367       5.1320     -0.00000
    368       5.1335     -0.00000
    369       5.1399     -0.00000
    370       5.1422     -0.00000
    371       5.1570     -0.00000
    372       5.1653     -0.00000
    373       5.3215     -0.00000
    374       5.3347     -0.00000
    375       5.3535     -0.00000
    376       5.3545     -0.00000
    377       5.3590     -0.00000
    378       5.3603     -0.00000
    379       5.4190     -0.00000
    380       5.4198     -0.00000
    381       5.4225     -0.00000
    382       5.4252     -0.00000
    383       5.6492     -0.00000
    384       5.6514     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.861  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
  0.000   0.000   0.000   4.255  -0.000   0.000   7.934  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001  -0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003   0.000   0.000   0.000  -0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.001  -0.003  -0.002   2.893   0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000   0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23763.69019-33854.58735 24183.31622    52.08226   -60.79269   103.37854
  Hartree 30627.38918-24677.39006 29934.33876    35.30590   -51.57663    72.77755
  E(xc)   -2173.91174 -2177.33192 -2170.96893     0.05888    -0.04218     0.08216
  Local  -61813.50657 51023.93530-61457.91574   -85.48465   110.64756  -173.77413
  n-local  2964.76096  2972.05463  2983.55788     0.61532     0.32992     0.81388
  augment  -398.28053  -385.38236  -397.52663    -0.05752     0.08299    -0.09405
  Kinetic  6761.51780  6816.95801  6612.09122    -2.40091     1.03772    -3.11650
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.9896922    -19.3927425    -50.7562055      0.1192693     -0.3133013      0.0674523
  in kB       -2.6568261     -8.6019685    -22.5137462      0.0529038     -0.1389699      0.0299196
  external PRESSURE =     -11.2575136 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.240E-01 0.273E+02 0.171E+01   0.258E-01 -.272E+02 -.177E+01   -.194E-02 -.360E-01 0.800E-01   -.122E-04 -.117E-04 -.144E-03
   -.166E-01 -.163E+02 0.173E+01   0.163E-01 0.162E+02 -.167E+01   0.329E-03 0.584E-01 -.788E-01   0.390E-05 0.401E-06 0.782E-04
   -.366E-01 0.272E+02 0.160E+01   0.345E-01 -.272E+02 -.157E+01   0.963E-03 -.513E-01 -.739E-01   -.187E-04 0.228E-04 -.379E-04
   -.126E-01 -.166E+02 0.826E+00   0.116E-01 0.166E+02 -.862E+00   0.145E-03 0.606E-01 0.684E-01   -.231E-04 -.272E-04 -.623E-04
   0.607E+00 -.150E+03 -.383E+02   -.618E+00 0.149E+03 0.395E+02   -.614E-02 0.146E+01 -.119E+01   0.715E-04 0.179E-02 0.208E-04
   0.203E+01 0.166E+03 0.613E+02   -.203E+01 -.164E+03 -.625E+02   0.578E-03 -.150E+01 0.120E+01   -.595E-04 -.110E-02 0.155E-03
   0.202E+01 -.144E+03 0.653E+02   -.204E+01 0.143E+03 -.666E+02   0.115E-01 0.143E+01 0.124E+01   0.431E-03 0.161E-02 0.295E-03
   0.237E+01 0.169E+03 -.482E+02   -.237E+01 -.168E+03 0.494E+02   0.461E-02 -.145E+01 -.124E+01   -.115E-04 -.967E-03 -.378E-03
   0.128E+00 0.108E+03 0.635E+01   -.999E-01 -.108E+03 -.697E+01   -.162E-01 0.330E+00 0.615E+00   -.122E-03 -.107E-03 0.320E-03
   0.651E-01 -.100E+03 0.387E+01   -.329E-01 0.101E+03 -.325E+01   -.243E-01 -.356E+00 -.613E+00   -.393E-04 0.601E-04 -.338E-03
   0.144E+00 0.107E+03 0.192E+01   -.997E-01 -.107E+03 -.138E+01   -.324E-01 0.361E+00 -.541E+00   0.401E-03 -.458E-03 0.129E-03
   0.324E+00 -.103E+03 0.491E+01   -.265E+00 0.103E+03 -.545E+01   -.595E-01 -.334E+00 0.535E+00   0.183E-03 0.653E-03 0.931E-05
   -.104E+00 -.589E+02 0.322E+01   0.962E-01 0.588E+02 -.322E+01   0.743E-02 0.324E-01 0.410E-01   0.127E-05 0.637E-04 -.223E-03
   -.135E+00 0.711E+02 0.252E+01   0.110E+00 -.711E+02 -.249E+01   0.160E-01 0.289E-01 -.775E-01   -.391E-04 0.262E-03 0.154E-03
   -.513E-01 -.576E+02 0.332E+01   0.474E-01 0.575E+02 -.336E+01   0.634E-02 0.802E-01 -.317E-03   0.553E-04 0.113E-03 0.116E-03
   -.617E-01 0.720E+02 0.930E+00   0.640E-01 -.719E+02 -.912E+00   -.223E-02 -.367E-01 0.248E-01   0.267E-04 0.212E-03 -.801E-04
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   0.421E+02 0.946E+02 0.308E+02   -.474E+02 -.954E+02 -.355E+02   0.530E+01 0.730E+00 0.473E+01   -.307E-04 -.263E-03 -.201E-03
   0.438E+02 0.899E+02 -.338E+02   -.492E+02 -.907E+02 0.386E+02   0.544E+01 0.843E+00 -.473E+01   -.153E-03 -.292E-03 0.182E-03
   0.424E+02 0.891E+02 0.347E+02   -.477E+02 -.899E+02 -.394E+02   0.533E+01 0.728E+00 0.468E+01   -.272E-04 -.728E-04 -.560E-05
   0.433E+02 0.957E+02 -.338E+02   -.488E+02 -.965E+02 0.386E+02   0.541E+01 0.822E+00 -.477E+01   -.237E-03 -.263E-03 -.784E-04
   0.433E+02 0.891E+02 0.285E+02   -.487E+02 -.899E+02 -.332E+02   0.538E+01 0.798E+00 0.471E+01   -.693E-04 -.206E-03 -.201E-03
   0.421E+02 -.921E+02 0.358E+02   -.474E+02 0.929E+02 -.404E+02   0.535E+01 -.765E+00 0.468E+01   -.142E-03 0.563E-03 -.221E-03
   0.413E+02 -.837E+02 -.294E+02   -.467E+02 0.844E+02 0.342E+02   0.535E+01 -.728E+00 -.477E+01   0.527E-05 0.164E-03 0.779E-04
   0.428E+02 -.811E+02 0.328E+02   -.483E+02 0.820E+02 -.375E+02   0.548E+01 -.835E+00 0.467E+01   0.217E-03 0.152E-03 0.243E-03
   0.422E+02 -.898E+02 -.376E+02   -.475E+02 0.906E+02 0.423E+02   0.539E+01 -.792E+00 -.469E+01   -.594E-05 0.230E-03 0.130E-03
   0.424E+02 -.892E+02 0.249E+02   -.478E+02 0.899E+02 -.296E+02   0.538E+01 -.733E+00 0.470E+01   0.327E-03 0.277E-03 0.365E-03
   0.421E+02 -.930E+02 -.288E+02   -.474E+02 0.937E+02 0.335E+02   0.534E+01 -.680E+00 -.472E+01   0.252E-03 0.477E-03 -.369E-03
   0.441E+02 -.949E+02 0.355E+02   -.495E+02 0.958E+02 -.401E+02   0.545E+01 -.900E+00 0.469E+01   0.129E-03 0.478E-03 -.232E-04
   0.438E+02 -.804E+02 -.284E+02   -.491E+02 0.811E+02 0.331E+02   0.535E+01 -.670E+00 -.470E+01   -.922E-04 0.170E-03 0.196E-03
   0.442E+02 -.854E+02 0.328E+02   -.496E+02 0.863E+02 -.376E+02   0.540E+01 -.874E+00 0.472E+01   0.292E-03 0.149E-03 0.397E-03
   0.436E+02 -.891E+02 -.381E+02   -.489E+02 0.899E+02 0.428E+02   0.536E+01 -.798E+00 -.470E+01   -.737E-04 0.232E-03 0.264E-03
   0.435E+02 -.912E+02 0.257E+02   -.488E+02 0.920E+02 -.304E+02   0.540E+01 -.773E+00 0.469E+01   0.678E-04 0.233E-03 0.269E-03
   0.426E+02 -.935E+02 -.276E+02   -.479E+02 0.942E+02 0.323E+02   0.533E+01 -.751E+00 -.468E+01   0.177E-03 0.445E-03 -.225E-03
   -.105E+02 -.418E+02 0.841E+01   0.117E+02 0.464E+02 -.113E+02   -.117E+01 -.458E+01 0.294E+01   -.180E-03 -.258E-03 -.112E-03
   0.590E+02 -.152E+02 -.415E+02   -.640E+02 0.158E+02 0.433E+02   0.505E+01 -.508E+00 -.182E+01   0.349E-03 -.280E-03 -.990E-04
   -.362E+02 -.109E+02 -.697E+02   0.394E+02 0.109E+02 0.739E+02   -.325E+01 -.342E-02 -.427E+01   -.117E-03 -.318E-03 -.261E-03
   -.336E+02 -.239E+02 -.669E+02   0.368E+02 0.231E+02 0.712E+02   -.322E+01 0.776E+00 -.423E+01   -.191E-03 0.299E-03 -.398E-03
   0.615E+02 -.286E+02 -.397E+02   -.666E+02 0.286E+02 0.415E+02   0.507E+01 -.764E-01 -.183E+01   0.653E-03 0.207E-03 -.105E-03
   -.981E+00 0.281E+01 0.136E+02   0.151E+01 -.727E+01 -.168E+02   -.515E+00 0.447E+01 0.327E+01   -.963E-04 0.630E-03 0.122E-03
   -.160E+02 -.378E+02 -.111E+02   0.179E+02 0.421E+02 0.140E+02   -.197E+01 -.432E+01 -.290E+01   -.976E-04 -.151E-03 0.112E-03
   -.211E+02 -.978E+01 0.750E+02   0.231E+02 0.101E+02 -.799E+02   -.210E+01 -.346E+00 0.493E+01   -.645E-04 -.536E-03 -.121E-03
   0.639E+02 -.134E+02 0.230E+02   -.692E+02 0.140E+02 -.234E+02   0.531E+01 -.663E+00 0.468E+00   0.502E-04 -.353E-03 -.272E-03
   0.664E+02 -.253E+02 0.253E+02   -.717E+02 0.254E+02 -.258E+02   0.536E+01 -.591E-01 0.481E+00   0.199E-03 0.341E-03 -.337E-03
   -.184E+02 -.235E+02 0.768E+02   0.205E+02 0.232E+02 -.818E+02   -.206E+01 0.291E+00 0.496E+01   0.162E-04 0.424E-03 -.234E-04
   -.748E+01 0.527E+01 -.491E+01   0.886E+01 -.998E+01 0.747E+01   -.138E+01 0.473E+01 -.259E+01   0.149E-04 0.370E-03 -.413E-04
   -.386E+02 -.264E+02 0.284E+01   0.404E+02 0.287E+02 -.291E+01   -.179E+01 -.241E+01 0.638E-01   -.337E-03 -.405E-03 -.159E-03
   -.345E+02 -.107E+02 0.532E+01   0.359E+02 0.817E+01 -.555E+01   -.144E+01 0.262E+01 0.236E+00   -.374E-03 0.523E-03 -.119E-03
   -.196E+02 -.982E+02 -.238E+02   0.224E+02 0.983E+02 0.151E+02   -.274E+01 -.106E+00 0.863E+01   0.312E-02 -.212E-02 0.130E-02
   -.262E+02 -.853E+02 0.311E+02   0.317E+02 0.847E+02 -.239E+02   -.537E+01 0.593E+00 -.723E+01   0.615E-02 -.179E-02 -.398E-03
   0.143E+02 -.110E+03 -.130E+03   -.148E+02 0.113E+03 0.133E+03   0.497E+00 -.277E+01 -.217E+01   -.184E-04 -.326E-02 -.634E-03
   0.326E+02 -.464E+02 -.118E+03   -.335E+02 0.436E+02 0.120E+03   0.891E+00 0.286E+01 -.196E+01   0.835E-03 0.308E-02 -.658E-03
   0.332E+02 -.102E+03 0.111E+03   -.343E+02 0.105E+03 -.113E+03   0.965E+00 -.296E+01 0.176E+01   -.276E-03 -.344E-02 -.114E-02
   0.504E+02 -.388E+02 0.124E+03   -.518E+02 0.362E+02 -.126E+03   0.134E+01 0.270E+01 0.196E+01   0.111E-02 0.332E-02 -.964E-03
 -----------------------------------------------------------------------------------------------
   0.456E+03 -.886E-02 -.137E+01   0.433E-12 0.441E-11 0.242E-12   -.456E+03 0.134E+00 0.148E+01   0.387E-01 0.186E-01 0.224E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.000118      0.003225      0.019052
      0.00000     12.39458      3.05075         0.000278      0.012090     -0.022265
      1.93346     10.46111      5.78509        -0.000934     -0.013417     -0.036044
      1.93346     12.39458      1.68358        -0.000599      0.017064      0.030849
      0.03632     18.23476      4.40628        -0.016108      0.032852      0.002429
      0.02747      4.62681      3.06313         0.000863     -0.069649      0.019442
      1.96939     18.24595      5.79713        -0.006484      0.010151     -0.003796
      1.96030      4.61316      1.67180         0.005532     -0.024692     -0.005291
     -0.00922      6.59746      4.40865         0.012347      0.007204     -0.012141
     -0.00086     16.26283      3.06170         0.008112     -0.019812      0.001041
      1.92873      6.58799      5.79404         0.012720      0.024523      0.007547
      1.93378     16.26715      1.67127         0.000120     -0.022094     -0.011444
      0.00000     14.32804      4.41792        -0.000417     -0.038637      0.033806
      0.00000      8.52765      3.05075        -0.008549      0.075355     -0.045062
      1.93346     14.32804      5.78509         0.002727     -0.010865     -0.036299
      1.93346      8.52765      1.68358         0.000341      0.037762      0.041349
      0.00000     10.46111      9.88659        -0.001555     -0.012991      0.023582
      0.00000     12.39458      8.51942         0.000464      0.008973     -0.019204
      1.93346     10.46111     11.25376        -0.000281     -0.015725     -0.028310
      1.93346     12.39458      7.15225        -0.000374      0.016866      0.032664
      0.03068     18.22577      9.88184        -0.011704      0.033294     -0.019291
      0.03605      4.62047      8.52485        -0.006007     -0.028810     -0.003705
      1.96587     18.23581     11.26749        -0.019496      0.024786     -0.003669
      1.97042      4.61173      7.13820        -0.007356     -0.016216      0.001080
      0.00018      6.59199      9.87202         0.008078      0.006698      0.005373
     -0.00314     16.25878      8.52931         0.013420      0.008751      0.004404
      1.93291      6.58797     11.26610         0.005555      0.017608     -0.005666
      1.93404     16.26831      7.14167         0.002961     -0.030231     -0.010239
      0.00000     14.32804      9.88659        -0.003724     -0.066962      0.044342
      0.00000      8.52765      8.51942         0.005356      0.049485     -0.046094
      1.93346     14.32804     11.25376        -0.000424     -0.041776     -0.038885
      1.93346      8.52765      7.15225        -0.000892      0.021750      0.028416
      0.00000     10.46111     15.35526        -0.000031     -0.010395      0.032430
      0.00000     12.39458     13.98809         0.000057      0.017434     -0.029285
      1.93346     10.46111      0.31642        -0.002841     -0.004238     -0.036953
      1.93346     12.39458     12.62092        -0.001123      0.009995      0.035884
      0.03652     18.23730     15.35032        -0.014163      0.030705     -0.018049
      0.03078      4.62724     13.98993         0.005716     -0.051558      0.020229
      1.97376     18.24412      0.32837        -0.023329      0.020755      0.000253
      1.96882      4.61127     12.60797        -0.014460     -0.016030     -0.005899
     -0.00421      6.59299     15.34397         0.015191      0.011836      0.016747
     -0.00263     16.26521     14.00270         0.004414     -0.019014     -0.010654
      1.93153      6.59069      0.32790         0.005899     -0.000890      0.003744
      1.93245     16.26210     12.61214         0.004856     -0.002020      0.005997
      0.00000     14.32804     15.35526        -0.003670     -0.046197      0.053599
      0.00000      8.52765     13.98809        -0.005919      0.056915     -0.041379
      1.93346     14.32804      0.31642         0.000308     -0.015754     -0.050561
      1.93346      8.52765     12.62092        -0.001126      0.015077      0.051015
      3.86693     10.46111      4.41792        -0.001336     -0.003515      0.032406
      3.86693     12.39458      3.05075         0.000297      0.014212     -0.032376
      5.80039     10.46111      5.78509         0.000806     -0.011424     -0.033827
      5.80039     12.39458      1.68358         0.000525      0.017351      0.032221
      3.90319     18.24077      4.40457        -0.024725      0.023218     -0.003908
      3.89640      4.60553      3.06002        -0.022837     -0.006216      0.015995
      5.83386     18.24159      5.79125        -0.014030      0.017092      0.021260
      5.82956      4.60628      1.67238        -0.013954     -0.006120     -0.015471
      3.86144      6.58679      4.40078        -0.001651      0.002692      0.007834
      3.86590     16.26560      3.06174         0.005400     -0.017824      0.008329
      5.79166      6.59051      5.79839         0.003653      0.029711     -0.017064
      5.79906     16.26803      1.67056         0.003664     -0.032934     -0.002914
      3.86693     14.32804      4.41792        -0.000311     -0.021860      0.035156
      3.86693      8.52765      3.05075        -0.002336      0.035206     -0.049001
      5.80039     14.32804      5.78509        -0.005438     -0.029242     -0.046098
      5.80039      8.52765      1.68358        -0.003625      0.029936      0.039984
      3.86693     10.46111      9.88659        -0.001150     -0.014543      0.031281
      3.86693     12.39458      8.51942        -0.000689      0.014273     -0.029762
      5.80039     10.46111     11.25376         0.000198     -0.013153     -0.025580
      5.80039     12.39458      7.15225         0.001047      0.017232      0.031929
      3.89802     18.24324      9.87711        -0.011857      0.012683     -0.007411
      3.90250      4.61800      8.53021        -0.019529     -0.030037     -0.009270
      5.82987     18.23956     11.26696        -0.006879      0.018004     -0.001044
      5.83217      4.61834      7.14173        -0.010141     -0.028973     -0.019384
      3.86475      6.59170      9.87318         0.003109      0.008489      0.005383
      3.86781     16.26662      8.53417        -0.009755     -0.003782     -0.012058
      5.79935      6.59475     11.26078        -0.000074      0.004824     -0.000017
      5.79809     16.26828      7.13697         0.008025     -0.037951      0.013984
      3.86693     14.32804      9.88659         0.002787     -0.033630      0.046901
      3.86693      8.52765      8.51942        -0.004004      0.044875     -0.048707
      5.80039     14.32804     11.25376        -0.003103     -0.036478     -0.037277
      5.80039      8.52765      7.15225        -0.012133      0.049043      0.045575
      3.86693     10.46111     15.35526         0.000964     -0.013297      0.040108
      3.86693     12.39458     13.98809         0.000072      0.018339     -0.035811
      5.80039     10.46111      0.31642         0.000106     -0.006578     -0.040209
      5.80039     12.39458     12.62092         0.001142      0.012884      0.036648
      3.90431     18.24207     15.34261        -0.019339      0.021364     -0.000542
      3.90107      4.61697     13.99706        -0.003314     -0.030944     -0.001521
      5.83470     18.24348      0.32721        -0.008775      0.016540      0.017231
      5.83175      4.62270     12.60409        -0.005760     -0.027400      0.005447
      3.86584      6.58953     15.34279        -0.006785      0.017939      0.016204
      3.86591     16.26556     14.00351         0.002182     -0.021267     -0.014502
      5.79669      6.58607      0.33227         0.006507      0.021908     -0.009848
      5.79677     16.26515     12.60932         0.010098     -0.017281      0.016037
      3.86693     14.32804     15.35526        -0.000081     -0.042509      0.063350
      3.86693      8.52765     13.98809        -0.000494      0.034788     -0.045411
      5.80039     14.32804      0.31642        -0.000443     -0.017239     -0.048131
      5.80039      8.52765     12.62092         0.000379      0.041491      0.052303
      7.33421     24.93599      8.61441         0.118463     -0.009216      0.013381
      0.10905      3.34234      4.16460        -0.009362     -0.033587     -0.041301
      2.03750      3.31638      0.58569        -0.012881     -0.015845      0.005519
      0.11311      3.32368      9.61012        -0.011488     -0.032382     -0.003405
      2.04617      3.30721      6.06133        -0.000363      0.010062      0.017314
      0.10511      3.32768     15.07295         0.003614     -0.035300     -0.022252
      2.04690      3.30823     11.52948        -0.018129      0.003602      0.005226
      3.98270      3.30787      4.14658        -0.016958     -0.015127     -0.058837
      5.90663      3.31084      0.58553        -0.012197     -0.008959      0.008338
      3.98388      3.31282      9.60636        -0.011194     -0.011506     -0.021044
      5.89750      3.32263      6.05356         0.020147      0.001804      0.043553
      3.98711      3.31338     15.07712        -0.008570     -0.003386     -0.031529
      5.90931      3.31851     11.52729        -0.009087     -0.006218      0.004737
      0.10757     19.52408      3.31199        -0.006561      0.043146      0.003963
      2.04402     19.54699      6.87758        -0.008049      0.007960     -0.001372
      0.10557     19.52052      8.79296        -0.007676      0.049713      0.022282
      2.03871     19.53721     12.34802        -0.023921      0.018179      0.002101
      0.10312     19.53435     14.26431        -0.004705      0.025709     -0.004499
      2.04501     19.54685      1.40730        -0.018968     -0.004150      0.004795
      3.98740     19.54248      3.32324        -0.034894      0.024185      0.032106
      5.89216     19.54120      6.87429         0.021535      0.010225     -0.006324
      3.97963     19.54546      8.79598        -0.016028      0.001766      0.034799
      5.90900     19.54300     12.34520        -0.021234      0.014743     -0.001437
      3.97819     19.54054     14.25720        -0.017852      0.007343      0.021040
      5.90306     19.54450      1.40866        -0.008626      0.000572     -0.013991
      7.07721      3.26628      4.80992         0.014061     -0.004161     -0.008061
      1.27928      3.24328     -0.06757         0.018316      0.015645      0.018179
      7.08390      3.24648     10.25582         0.012804      0.005658      0.003488
      1.28872      3.24525      5.40562        -0.013056     -0.000179      0.007284
      7.07456      3.24715     15.71601         0.019280      0.002425      0.016585
      1.28837      3.23748     10.87709         0.008168      0.003663      0.012969
      3.22008      3.21324      4.78964        -0.012289      0.042168      0.003650
      5.14821      3.23876     -0.06937         0.037076      0.014520      0.034498
      3.22025      3.22641     10.24849         0.001369      0.013568      0.015312
      5.13411      3.25083      5.40466         0.041597      0.003516      0.003510
      3.22793      3.22965     15.72508        -0.029924      0.018966     -0.001436
      5.14645      3.23752     10.88095         0.032892      0.015361      0.004061
      7.07687     19.60109      2.66540         0.026569     -0.006241      0.019971
      1.28680     19.61791      7.53151        -0.010953     -0.012005     -0.025903
      7.06892     19.60625      8.15861         0.030410     -0.009951     -0.026800
      1.27389     19.61735     12.99263         0.033894     -0.019535     -0.012701
      7.07286     19.60640     13.61796         0.033542     -0.001850      0.007674
      1.28416     19.61178      2.05936         0.018990     -0.001099     -0.021202
      3.22076     19.63724      2.68506         0.005783     -0.037696     -0.004820
      5.12913     19.60467      7.52366         0.046371      0.002359     -0.007447
      3.21772     19.63649      8.15089        -0.000418     -0.033995      0.012174
      5.14588     19.62432     12.99243         0.031100     -0.021982     -0.020869
      3.21295     19.61816     13.61320         0.014727     -0.016262      0.005328
      5.13936     19.61958      2.05707         0.054810     -0.020235     -0.018333
      6.72479     27.02263     10.41157         0.007807     -0.015221      0.015726
      5.45275     26.22475     11.37944         0.029920      0.020306     -0.043401
      7.16073     26.12109     11.88997        -0.029156      0.012184      0.003470
      6.98635     23.54946     11.79283        -0.028133     -0.013491      0.011005
      5.28054     23.72563     11.29322         0.032707     -0.026665     -0.046438
      6.42773     22.82954     10.25692         0.009272      0.013481      0.026787
      6.43789     27.15537      7.13019        -0.002458     -0.011583     -0.018685
      6.47513     26.37597      5.52420        -0.026628      0.003466      0.014130
      4.94711     26.44254      6.44746         0.060037      0.017120      0.029984
      4.78159     23.90550      6.36343         0.045853     -0.026077      0.022559
      6.30877     23.83510      5.43849        -0.029159      0.000706      0.010148
      6.16485     22.96158      6.98839        -0.004991      0.018626     -0.027562
      0.47273     26.15495      8.58484        -0.040182     -0.053319     -0.003583
      0.29786     23.61373      8.49632        -0.028542      0.058907     -0.003166
      6.66090     24.92497     10.20793         0.022303     -0.009766     -0.005444
      6.38148     25.04966      7.17725         0.044089     -0.010639     -0.019426
      6.49147     26.12661     11.00551        -0.022979     -0.045551      0.017835
      6.32315     23.70324     10.91751        -0.017816      0.051113      0.008546
      6.04445     26.31150      6.54416        -0.068101     -0.018391     -0.022309
      5.88593     23.88726      6.46233        -0.054257      0.025717     -0.003953
 -----------------------------------------------------------------------------------
    total drift:                               -0.042989      0.143481      0.116671


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7340020428 eV

  energy  without entropy=     -902.8244898475  energy(sigma->0) =     -902.76416464
 
 d Force = 0.3261237E-02[ 0.275E-02, 0.377E-02]  d Energy = 0.3254506E-02 0.673E-05
 d Force =-0.3816761E+01[-0.380E+01,-0.384E+01]  d Ewald  =-0.3816763E+01 0.126E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.003255  1 .order   -0.003261   -0.003772   -0.002751
  (g-gl).g = 0.104E-01      g.g   = 0.121E-01  gl.gl    = 0.161E-01
 g(Force)  = 0.121E-01   g(Stress)= 0.000E+00 ortho     =-0.252E-04
 gamma     =   0.64446
 trial     =   0.31256
 opt step  =   1.15493  (harmonic =   1.15493) maximal distance =0.02907632
 next E    =  -902.737716   (d E  =  -0.00697)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1554447E-02  (-0.3261608E+00)
 number of electron     596.0000111 magnetization 
 augmentation part       -4.7224327 magnetization 

  free energy =  -0.902732448174E+03  energy without entropy=  -0.902819720651E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.5744468E-02  (-0.6337703E-02)
 number of electron     596.0000111 magnetization 
 augmentation part       -4.7138345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1113
  1.1113

  free energy =  -0.902738192642E+03  energy without entropy=  -0.902833444861E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.3509104E-03  (-0.3174840E-03)
 number of electron     596.0000110 magnetization 
 augmentation part       -4.7211284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9949
  1.5037  0.4862

  free energy =  -0.902738543552E+03  energy without entropy=  -0.902819280635E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.6558783E-03  (-0.2679688E-03)
 number of electron     596.0000111 magnetization 
 augmentation part       -4.7130761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2509
  2.4529  0.9676  0.3321

  free energy =  -0.902737887674E+03  energy without entropy=  -0.902833710366E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2359558E-03  (-0.8021503E-04)
 number of electron     596.0000110 magnetization 
 augmentation part       -4.7143996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2223
  2.4071  1.0714  1.0714  0.3394

  free energy =  -0.902737651718E+03  energy without entropy=  -0.902829239761E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.1186920E-04  (-0.2216628E-04)
 number of electron     596.0000110 magnetization 
 augmentation part       -4.7163004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2116
  2.4807  1.2645  1.2645  0.3403  0.7083

  free energy =  -0.902737639849E+03  energy without entropy=  -0.902827975529E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.5026428E-05  (-0.5972429E-05)
 number of electron     596.0000110 magnetization 
 augmentation part       -4.7163004 magnetization 

  free energy =  -0.902737644875E+03  energy without entropy=  -0.902828018435E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6338       2 -87.6348       3 -87.6377       4 -87.6384       5 -88.0157
       6 -88.0128       7 -88.0243       8 -88.0260       9 -87.6178      10 -87.6197
      11 -87.6259      12 -87.6229      13 -87.6434      14 -87.6412      15 -87.6481
      16 -87.6483      17 -87.6374      18 -87.6361      19 -87.6396      20 -87.6387
      21 -88.0098      22 -88.0207      23 -88.0200      24 -88.0182      25 -87.6245
      26 -87.6182      27 -87.6262      28 -87.6267      29 -87.6439      30 -87.6459
      31 -87.6491      32 -87.6479      33 -87.6369      34 -87.6367      35 -87.6393
      36 -87.6389      37 -88.0108      38 -88.0074      39 -88.0158      40 -88.0205
      41 -87.6228      42 -87.6232      43 -87.6261      44 -87.6231      45 -87.6440
      46 -87.6463      47 -87.6466      48 -87.6511      49 -87.6401      50 -87.6393
      51 -87.6377      52 -87.6383      53 -88.0238      54 -88.0373      55 -88.0120
      56 -88.0230      57 -87.6295      58 -87.6216      59 -87.6216      60 -87.6226
      61 -87.6472      62 -87.6497      63 -87.6463      64 -87.6486      65 -87.6391
      66 -87.6402      67 -87.6376      68 -87.6382      69 -88.0309      70 -88.0228
      71 -88.0185      72 -88.0168      73 -87.6226      74 -87.6267      75 -87.6211
      76 -87.6238      77 -87.6501      78 -87.6454      79 -87.6487      80 -87.6464
      81 -87.6401      82 -87.6391      83 -87.6391      84 -87.6377      85 -88.0220
      86 -88.0288      87 -88.0154      88 -88.0116      89 -87.6259      90 -87.6214
      91 -87.6276      92 -87.6236      93 -87.6447      94 -87.6504      95 -87.6466
      96 -87.6485      97 -86.2232      98 -74.7955      99 -74.8129     100 -74.8229
     101 -74.7946     102 -74.8094     103 -74.8225     104 -74.8505     105 -74.8118
     106 -74.8376     107 -74.8102     108 -74.8484     109 -74.8152     110 -74.8060
     111 -74.8065     112 -74.8166     113 -74.8190     114 -74.8125     115 -74.8084
     116 -74.8457     117 -74.7955     118 -74.8382     119 -74.8213     120 -74.8323
     121 -74.8201     122 -38.1410     123 -38.1965     124 -38.2167     125 -38.1676
     126 -38.1928     127 -38.1913     128 -38.2551     129 -38.1695     130 -38.2325
     131 -38.1628     132 -38.2407     133 -38.1815     134 -38.1603     135 -38.1824
     136 -38.2114     137 -38.1875     138 -38.1918     139 -38.1690     140 -38.2413
     141 -38.1709     142 -38.2357     143 -38.1791     144 -38.2056     145 -38.1662
     146 -35.0055     147 -34.7298     148 -34.6932     149 -34.6896     150 -34.7247
     151 -34.9827     152 -34.9896     153 -34.7276     154 -34.7143     155 -34.6968
     156 -34.7193     157 -34.9789     158 -33.4341     159 -33.4387     160 -65.9906
     161 -66.0183     162 -52.1116     163 -52.1067     164 -52.1205     165 -52.1134
 
 
 
 E-fermi :   2.2551     XC(G=0):  -6.8086     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5112      2.00000
      2     -19.5068      2.00000
      3     -19.4837      2.00000
      4     -19.4800      2.00000
      5     -19.4787      2.00000
      6     -19.4725      2.00000
      7     -19.0296      2.00000
      8     -19.0273      2.00000
      9     -19.0246      2.00000
     10     -19.0214      2.00000
     11     -19.0209      2.00000
     12     -19.0194      2.00000
     13     -19.0102      2.00000
     14     -19.0101      2.00000
     15     -19.0056      2.00000
     16     -19.0025      2.00000
     17     -18.9982      2.00000
     18     -18.9932      2.00000
     19     -18.6039      2.00000
     20     -18.5967      2.00000
     21     -18.5932      2.00000
     22     -18.5889      2.00000
     23     -18.5542      2.00000
     24     -18.5503      2.00000
     25     -15.3999      2.00000
     26     -15.1726      2.00000
     27     -10.5088      2.00000
     28     -10.4545      2.00000
     29     -10.2382      2.00000
     30      -9.9103      2.00000
     31      -9.7688      2.00000
     32      -9.7679      2.00000
     33      -9.4611      2.00000
     34      -9.4591      2.00000
     35      -9.4443      2.00000
     36      -9.0395      2.00000
     37      -9.0372      2.00000
     38      -8.9260      2.00000
     39      -8.7514      2.00000
     40      -8.6168      2.00000
     41      -8.6142      2.00000
     42      -8.3985      2.00000
     43      -8.3981      2.00000
     44      -8.3544      2.00000
     45      -8.2883      2.00000
     46      -8.2876      2.00000
     47      -8.2641      2.00000
     48      -8.2605      2.00000
     49      -8.1313      2.00000
     50      -8.1293      2.00000
     51      -8.1242      2.00000
     52      -8.1208      2.00000
     53      -8.1078      2.00000
     54      -8.1074      2.00000
     55      -8.1008      2.00000
     56      -8.0544      2.00000
     57      -8.0437      2.00000
     58      -8.0392      2.00000
     59      -8.0366      2.00000
     60      -8.0279      2.00000
     61      -8.0254      2.00000
     62      -8.0227      2.00000
     63      -8.0205      2.00000
     64      -7.8202      2.00000
     65      -7.8190      2.00000
     66      -7.8135      2.00000
     67      -7.8105      2.00000
     68      -7.7987      2.00000
     69      -7.7851      2.00000
     70      -7.6836      2.00000
     71      -7.4425      2.00000
     72      -7.4336      2.00000
     73      -7.4025      2.00000
     74      -7.4016      2.00000
     75      -7.3989      2.00000
     76      -7.3965      2.00000
     77      -7.2083      2.00000
     78      -7.2034      2.00000
     79      -7.1967      2.00000
     80      -7.1928      2.00000
     81      -7.0109      2.00000
     82      -7.0096      2.00000
     83      -6.9742      2.00000
     84      -6.8867      2.00000
     85      -6.8838      2.00000
     86      -6.7814      2.00000
     87      -6.7808      2.00000
     88      -6.7797      2.00000
     89      -6.7793      2.00000
     90      -6.4436      2.00000
     91      -6.1902      2.00000
     92      -6.1835      2.00000
     93      -6.1707      2.00000
     94      -6.1630      2.00000
     95      -6.1257      2.00000
     96      -6.1090      2.00000
     97      -6.1006      2.00000
     98      -6.0516      2.00000
     99      -6.0507      2.00000
    100      -6.0472      2.00000
    101      -6.0458      2.00000
    102      -6.0308      2.00000
    103      -5.6878      2.00000
    104      -5.4793      2.00000
    105      -5.4694      2.00000
    106      -5.4311      2.00000
    107      -5.4241      2.00000
    108      -5.3851      2.00000
    109      -5.3839      2.00000
    110      -5.3808      2.00000
    111      -5.3800      2.00000
    112      -5.1161      2.00000
    113      -5.1157      2.00000
    114      -5.1151      2.00000
    115      -5.1150      2.00000
    116      -5.0841      2.00000
    117      -5.0109      2.00000
    118      -5.0095      2.00000
    119      -4.8635      2.00000
    120      -4.8594      2.00000
    121      -4.8560      2.00000
    122      -4.8533      2.00000
    123      -4.6900      2.00000
    124      -4.6882      2.00000
    125      -4.6852      2.00000
    126      -4.6795      2.00000
    127      -4.6612      2.00000
    128      -4.6589      2.00000
    129      -4.6573      2.00000
    130      -4.6545      2.00000
    131      -4.6502      2.00000
    132      -4.5124      2.00000
    133      -4.3916      2.00000
    134      -4.3860      2.00000
    135      -4.3425      2.00000
    136      -4.3393      2.00000
    137      -4.2573      2.00000
    138      -4.1545      2.00000
    139      -4.1495      2.00000
    140      -4.0809      2.00000
    141      -4.0797      2.00000
    142      -4.0549      2.00000
    143      -4.0062      2.00000
    144      -3.9669      2.00000
    145      -3.8759      2.00000
    146      -3.7299      2.00000
    147      -3.7262      2.00000
    148      -3.5924      2.00000
    149      -3.5902      2.00000
    150      -3.4121      2.00000
    151      -3.4084      2.00000
    152      -3.4018      2.00000
    153      -3.3976      2.00000
    154      -3.3942      2.00000
    155      -3.3925      2.00000
    156      -3.3877      2.00000
    157      -3.3665      2.00000
    158      -3.3546      2.00000
    159      -3.3504      2.00000
    160      -3.3492      2.00000
    161      -3.3439      2.00000
    162      -3.3279      2.00000
    163      -3.0923      2.00000
    164      -3.0917      2.00000
    165      -3.0336      2.00000
    166      -2.9200      2.00000
    167      -2.9174      2.00000
    168      -2.8429      2.00000
    169      -2.8380      2.00000
    170      -2.8356      2.00000
    171      -2.8314      2.00000
    172      -2.6847      2.00000
    173      -2.6799      2.00000
    174      -2.6768      2.00000
    175      -2.6690      2.00000
    176      -2.6432      2.00000
    177      -2.5717      2.00000
    178      -2.5221      2.00000
    179      -2.5028      2.00000
    180      -2.5018      2.00000
    181      -2.4503      2.00000
    182      -2.4421      2.00000
    183      -2.4412      2.00000
    184      -2.4348      2.00000
    185      -2.4320      2.00000
    186      -2.4284      2.00000
    187      -2.4263      2.00000
    188      -2.4238      2.00000
    189      -2.4193      2.00000
    190      -2.4124      2.00000
    191      -2.3895      2.00000
    192      -2.3314      2.00000
    193      -2.3273      2.00000
    194      -2.3246      2.00000
    195      -2.3192      2.00000
    196      -2.3064      2.00000
    197      -2.1057      2.00000
    198      -2.1043      2.00000
    199      -2.0856      2.00000
    200      -2.0852      2.00000
    201      -2.0554      2.00000
    202      -2.0451      2.00000
    203      -1.9698      2.00000
    204      -1.9683      2.00000
    205      -1.9680      2.00000
    206      -1.9663      2.00000
    207      -1.9237      2.00000
    208      -1.8608      2.00000
    209      -1.8603      2.00000
    210      -1.8591      2.00000
    211      -1.8565      2.00000
    212      -1.7758      2.00000
    213      -1.7749      2.00000
    214      -1.6674      2.00000
    215      -1.6641      2.00000
    216      -1.6338      2.00000
    217      -1.5962      2.00000
    218      -1.4875      2.00000
    219      -1.4552      2.00000
    220      -1.4540      2.00000
    221      -1.3581      2.00000
    222      -1.2885      2.00000
    223      -1.2873      2.00000
    224      -1.2842      2.00000
    225      -1.2537      2.00000
    226      -1.2534      2.00000
    227      -1.2189      2.00000
    228      -1.1010      2.00000
    229      -1.0999      2.00000
    230      -1.0992      2.00000
    231      -1.0974      2.00000
    232      -1.0673      2.00000
    233      -1.0669      2.00000
    234      -1.0479      2.00000
    235      -1.0464      2.00000
    236      -1.0449      2.00000
    237      -1.0443      2.00000
    238      -0.9176      2.00000
    239      -0.9150      2.00000
    240      -0.9020      2.00000
    241      -0.8886      2.00000
    242      -0.8882      2.00000
    243      -0.8691      2.00000
    244      -0.8008      2.00000
    245      -0.8001      2.00000
    246      -0.6012      2.00000
    247      -0.5961      2.00000
    248      -0.5120      2.00000
    249      -0.5107      2.00000
    250      -0.4634      2.00000
    251      -0.4624      2.00000
    252      -0.4488      2.00000
    253      -0.4474      2.00000
    254      -0.4465      2.00000
    255      -0.4456      2.00000
    256      -0.4401      2.00000
    257      -0.3486      2.00000
    258      -0.3449      2.00000
    259      -0.2959      2.00000
    260      -0.2955      2.00000
    261      -0.2393      2.00000
    262      -0.2369      2.00000
    263      -0.2364      2.00000
    264      -0.2341      2.00000
    265      -0.1116      2.00000
    266      -0.1100      2.00000
    267      -0.0237      2.00000
    268       0.0212      2.00000
    269       0.0242      2.00000
    270       0.0774      2.00000
    271       0.1168      2.00000
    272       0.1174      2.00000
    273       0.1193      2.00000
    274       0.1212      2.00000
    275       0.1634      2.00000
    276       0.1642      2.00000
    277       0.2609      2.00000
    278       0.2629      2.00000
    279       0.3548      2.00000
    280       0.3549      2.00000
    281       0.4257      2.00000
    282       0.4269      2.00000
    283       0.4997      2.00000
    284       0.5002      2.00000
    285       0.5098      2.00000
    286       0.5105      2.00000
    287       0.5757      2.00000
    288       0.6953      2.00000
    289       0.7796      2.00000
    290       0.7798      2.00000
    291       0.7902      2.00000
    292       0.7921      2.00000
    293       0.8957      2.00000
    294       1.0111      2.00000
    295       1.3001      2.00000
    296       1.4318      2.00000
    297       1.6791      2.00036
    298       2.0845      2.00476
    299       2.3134      0.52914
    300       2.4490     -0.04332
    301       2.4502     -0.04479
    302       2.5344     -0.06379
    303       2.5344     -0.06379
    304       2.5361     -0.06319
    305       2.5364     -0.06308
    306       2.5889     -0.03981
    307       2.8166     -0.00053
    308       2.8920     -0.00006
    309       2.8930     -0.00006
    310       3.0011     -0.00000
    311       3.1000     -0.00000
    312       3.1009     -0.00000
    313       3.1938     -0.00000
    314       3.1967     -0.00000
    315       3.2087     -0.00000
    316       3.2096     -0.00000
    317       3.2860     -0.00000
    318       3.2863     -0.00000
    319       3.2873     -0.00000
    320       3.2891     -0.00000
    321       3.2911     -0.00000
    322       3.3510     -0.00000
    323       3.3548     -0.00000
    324       3.3778     -0.00000
    325       3.3782     -0.00000
    326       3.4142     -0.00000
    327       3.4153     -0.00000
    328       3.4849     -0.00000
    329       3.4882     -0.00000
    330       3.4888     -0.00000
    331       3.4896     -0.00000
    332       3.4903     -0.00000
    333       3.4928     -0.00000
    334       3.5623     -0.00000
    335       3.5633     -0.00000
    336       3.5640     -0.00000
    337       3.5656     -0.00000
    338       3.6380     -0.00000
    339       3.6393     -0.00000
    340       3.6424     -0.00000
    341       3.6441     -0.00000
    342       3.8942     -0.00000
    343       3.8949     -0.00000
    344       4.0144     -0.00000
    345       4.0439     -0.00000
    346       4.0445     -0.00000
    347       4.0462     -0.00000
    348       4.0475     -0.00000
    349       4.1320     -0.00000
    350       4.1348     -0.00000
    351       4.1399     -0.00000
    352       4.1443     -0.00000
    353       4.1465     -0.00000
    354       4.1723     -0.00000
    355       4.3678     -0.00000
    356       4.3678     -0.00000
    357       4.3694     -0.00000
    358       4.3707     -0.00000
    359       4.3749     -0.00000
    360       4.3936     -0.00000
    361       4.4279     -0.00000
    362       4.4314     -0.00000
    363       4.4664     -0.00000
    364       4.4697     -0.00000
    365       4.5366     -0.00000
    366       4.6013     -0.00000
    367       4.7355     -0.00000
    368       4.7362     -0.00000
    369       4.7596     -0.00000
    370       4.7661     -0.00000
    371       4.8166     -0.00000
    372       4.8383     -0.00000
    373       4.8393     -0.00000
    374       4.9261     -0.00000
    375       4.9512     -0.00000
    376       4.9517     -0.00000
    377       4.9541     -0.00000
    378       4.9573     -0.00000
    379       4.9875     -0.00000
    380       4.9890     -0.00000
    381       5.0590     -0.00000
    382       5.0602     -0.00000
    383       5.0842     -0.00000
    384       5.0860     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3766      2.00000
      2     -19.3703      2.00000
      3     -19.3558      2.00000
      4     -19.3546      2.00000
      5     -19.3528      2.00000
      6     -19.3485      2.00000
      7     -19.3460      2.00000
      8     -19.3431      2.00000
      9     -19.3331      2.00000
     10     -19.3307      2.00000
     11     -19.3268      2.00000
     12     -19.3229      2.00000
     13     -18.7255      2.00000
     14     -18.7197      2.00000
     15     -18.7191      2.00000
     16     -18.7149      2.00000
     17     -18.7110      2.00000
     18     -18.7068      2.00000
     19     -18.7009      2.00000
     20     -18.6970      2.00000
     21     -18.6919      2.00000
     22     -18.6887      2.00000
     23     -18.6749      2.00000
     24     -18.6656      2.00000
     25     -15.3999      2.00000
     26     -15.1726      2.00000
     27     -10.5087      2.00000
     28     -10.4545      2.00000
     29      -9.7115      2.00000
     30      -9.7097      2.00000
     31      -9.3968      2.00000
     32      -9.3917      2.00000
     33      -9.2714      2.00000
     34      -9.2705      2.00000
     35      -9.2697      2.00000
     36      -9.2685      2.00000
     37      -8.9937      2.00000
     38      -8.9908      2.00000
     39      -8.9879      2.00000
     40      -8.9859      2.00000
     41      -8.9611      2.00000
     42      -8.9505      2.00000
     43      -8.7516      2.00000
     44      -8.6408      2.00000
     45      -8.6355      2.00000
     46      -8.6291      2.00000
     47      -8.6275      2.00000
     48      -8.4829      2.00000
     49      -8.4705      2.00000
     50      -8.2874      2.00000
     51      -8.2825      2.00000
     52      -8.2774      2.00000
     53      -8.2752      2.00000
     54      -8.1008      2.00000
     55      -8.0163      2.00000
     56      -8.0159      2.00000
     57      -8.0141      2.00000
     58      -8.0132      2.00000
     59      -7.9673      2.00000
     60      -7.9662      2.00000
     61      -7.9619      2.00000
     62      -7.9600      2.00000
     63      -7.9346      2.00000
     64      -7.9234      2.00000
     65      -7.6917      2.00000
     66      -7.6909      2.00000
     67      -7.6880      2.00000
     68      -7.6870      2.00000
     69      -7.6567      2.00000
     70      -7.6531      2.00000
     71      -7.6494      2.00000
     72      -7.6484      2.00000
     73      -7.2941      2.00000
     74      -7.2874      2.00000
     75      -7.2789      2.00000
     76      -7.2764      2.00000
     77      -7.2628      2.00000
     78      -7.2525      2.00000
     79      -7.2409      2.00000
     80      -7.2378      2.00000
     81      -7.2341      2.00000
     82      -7.2302      2.00000
     83      -7.2274      2.00000
     84      -7.2231      2.00000
     85      -7.2215      2.00000
     86      -7.2204      2.00000
     87      -6.5358      2.00000
     88      -6.5350      2.00000
     89      -6.5237      2.00000
     90      -6.5168      2.00000
     91      -6.1055      2.00000
     92      -6.1000      2.00000
     93      -6.0980      2.00000
     94      -6.0970      2.00000
     95      -6.0939      2.00000
     96      -6.0929      2.00000
     97      -6.0303      2.00000
     98      -6.0122      2.00000
     99      -6.0068      2.00000
    100      -6.0044      2.00000
    101      -6.0003      2.00000
    102      -5.9167      2.00000
    103      -5.9137      2.00000
    104      -5.4805      2.00000
    105      -5.4797      2.00000
    106      -5.3303      2.00000
    107      -5.3223      2.00000
    108      -5.3209      2.00000
    109      -5.3125      2.00000
    110      -4.9892      2.00000
    111      -4.9879      2.00000
    112      -4.9865      2.00000
    113      -4.9853      2.00000
    114      -4.8478      2.00000
    115      -4.8436      2.00000
    116      -4.8026      2.00000
    117      -4.8007      2.00000
    118      -4.7999      2.00000
    119      -4.7991      2.00000
    120      -4.6565      2.00000
    121      -4.5447      2.00000
    122      -4.5443      2.00000
    123      -4.5430      2.00000
    124      -4.5427      2.00000
    125      -4.3300      2.00000
    126      -4.3288      2.00000
    127      -4.3274      2.00000
    128      -4.3242      2.00000
    129      -4.2823      2.00000
    130      -4.2779      2.00000
    131      -4.2578      2.00000
    132      -4.2398      2.00000
    133      -4.2359      2.00000
    134      -4.2332      2.00000
    135      -4.2301      2.00000
    136      -4.0581      2.00000
    137      -3.9670      2.00000
    138      -3.9275      2.00000
    139      -3.9246      2.00000
    140      -3.9232      2.00000
    141      -3.9200      2.00000
    142      -3.8769      2.00000
    143      -3.6382      2.00000
    144      -3.6328      2.00000
    145      -3.5602      2.00000
    146      -3.5588      2.00000
    147      -3.5537      2.00000
    148      -3.5505      2.00000
    149      -3.2943      2.00000
    150      -3.2920      2.00000
    151      -3.2878      2.00000
    152      -3.2871      2.00000
    153      -3.2111      2.00000
    154      -3.1997      2.00000
    155      -3.1900      2.00000
    156      -3.1785      2.00000
    157      -3.0919      2.00000
    158      -3.0895      2.00000
    159      -3.0882      2.00000
    160      -3.0866      2.00000
    161      -3.0285      2.00000
    162      -2.9973      2.00000
    163      -2.9966      2.00000
    164      -2.9908      2.00000
    165      -2.9897      2.00000
    166      -2.9563      2.00000
    167      -2.9535      2.00000
    168      -2.9489      2.00000
    169      -2.9452      2.00000
    170      -2.8948      2.00000
    171      -2.8931      2.00000
    172      -2.8914      2.00000
    173      -2.8904      2.00000
    174      -2.8672      2.00000
    175      -2.8642      2.00000
    176      -2.7691      2.00000
    177      -2.7609      2.00000
    178      -2.7393      2.00000
    179      -2.7294      2.00000
    180      -2.6091      2.00000
    181      -2.6083      2.00000
    182      -2.4543      2.00000
    183      -2.4467      2.00000
    184      -2.4140      2.00000
    185      -2.3902      2.00000
    186      -2.3409      2.00000
    187      -2.3405      2.00000
    188      -2.3393      2.00000
    189      -2.3375      2.00000
    190      -2.3152      2.00000
    191      -2.3149      2.00000
    192      -2.3144      2.00000
    193      -2.3122      2.00000
    194      -2.1740      2.00000
    195      -2.1718      2.00000
    196      -2.1706      2.00000
    197      -2.1685      2.00000
    198      -2.1501      2.00000
    199      -2.1463      2.00000
    200      -2.1447      2.00000
    201      -2.1400      2.00000
    202      -2.1372      2.00000
    203      -2.1361      2.00000
    204      -2.1333      2.00000
    205      -2.1292      2.00000
    206      -2.0586      2.00000
    207      -2.0368      2.00000
    208      -2.0324      2.00000
    209      -1.9245      2.00000
    210      -1.9233      2.00000
    211      -1.9201      2.00000
    212      -1.8847      2.00000
    213      -1.8828      2.00000
    214      -1.8787      2.00000
    215      -1.8761      2.00000
    216      -1.7252      2.00000
    217      -1.7242      2.00000
    218      -1.7235      2.00000
    219      -1.7215      2.00000
    220      -1.6631      2.00000
    221      -1.6612      2.00000
    222      -1.6320      2.00000
    223      -1.6317      2.00000
    224      -1.6296      2.00000
    225      -1.6289      2.00000
    226      -1.6136      2.00000
    227      -1.6069      2.00000
    228      -1.5186      2.00000
    229      -1.5168      2.00000
    230      -1.5160      2.00000
    231      -1.5140      2.00000
    232      -1.4865      2.00000
    233      -1.3594      2.00000
    234      -1.3048      2.00000
    235      -1.3007      2.00000
    236      -1.2023      2.00000
    237      -1.2013      2.00000
    238      -1.1990      2.00000
    239      -1.1980      2.00000
    240      -1.1333      2.00000
    241      -1.1308      2.00000
    242      -1.0282      2.00000
    243      -1.0254      2.00000
    244      -1.0178      2.00000
    245      -1.0162      2.00000
    246      -0.9822      2.00000
    247      -0.9759      2.00000
    248      -0.9660      2.00000
    249      -0.9656      2.00000
    250      -0.9620      2.00000
    251      -0.9574      2.00000
    252      -0.8668      2.00000
    253      -0.6345      2.00000
    254      -0.6306      2.00000
    255      -0.5742      2.00000
    256      -0.5732      2.00000
    257      -0.5730      2.00000
    258      -0.5726      2.00000
    259      -0.5215      2.00000
    260      -0.5210      2.00000
    261      -0.5143      2.00000
    262      -0.5134      2.00000
    263      -0.5071      2.00000
    264      -0.5048      2.00000
    265      -0.5038      2.00000
    266      -0.5037      2.00000
    267      -0.3793      2.00000
    268      -0.3730      2.00000
    269      -0.2569      2.00000
    270      -0.2559      2.00000
    271      -0.2521      2.00000
    272      -0.2515      2.00000
    273      -0.1599      2.00000
    274      -0.1596      2.00000
    275      -0.0900      2.00000
    276      -0.0890      2.00000
    277      -0.0650      2.00000
    278      -0.0639      2.00000
    279       0.0230      2.00000
    280       0.0244      2.00000
    281       0.0319      2.00000
    282       0.0355      2.00000
    283       0.1077      2.00000
    284       0.1086      2.00000
    285       0.1101      2.00000
    286       0.1129      2.00000
    287       0.4306      2.00000
    288       0.4311      2.00000
    289       0.4332      2.00000
    290       0.4355      2.00000
    291       0.6041      2.00000
    292       0.6049      2.00000
    293       0.6063      2.00000
    294       0.6072      2.00000
    295       0.6551      2.00000
    296       0.6613      2.00000
    297       1.6744      2.00032
    298       2.0897      1.99326
    299       2.4982     -0.07089
    300       2.5044     -0.07077
    301       2.7632     -0.00193
    302       2.7656     -0.00183
    303       3.0176     -0.00000
    304       3.0213     -0.00000
    305       3.3189     -0.00000
    306       3.3228     -0.00000
    307       3.3238     -0.00000
    308       3.3241     -0.00000
    309       3.3254     -0.00000
    310       3.3291     -0.00000
    311       3.4237     -0.00000
    312       3.4240     -0.00000
    313       3.4257     -0.00000
    314       3.4266     -0.00000
    315       3.6485     -0.00000
    316       3.6526     -0.00000
    317       3.6679     -0.00000
    318       3.6691     -0.00000
    319       3.6721     -0.00000
    320       3.6745     -0.00000
    321       3.7038     -0.00000
    322       3.7060     -0.00000
    323       3.7172     -0.00000
    324       3.7213     -0.00000
    325       3.7797     -0.00000
    326       3.7837     -0.00000
    327       3.7867     -0.00000
    328       3.7911     -0.00000
    329       4.0670     -0.00000
    330       4.0687     -0.00000
    331       4.0731     -0.00000
    332       4.0738     -0.00000
    333       4.1179     -0.00000
    334       4.1203     -0.00000
    335       4.2106     -0.00000
    336       4.2126     -0.00000
    337       4.2255     -0.00000
    338       4.2284     -0.00000
    339       4.3994     -0.00000
    340       4.4016     -0.00000
    341       4.4022     -0.00000
    342       4.4047     -0.00000
    343       4.5005     -0.00000
    344       4.5024     -0.00000
    345       4.5028     -0.00000
    346       4.5033     -0.00000
    347       4.5041     -0.00000
    348       4.5065     -0.00000
    349       4.5548     -0.00000
    350       4.5558     -0.00000
    351       4.5566     -0.00000
    352       4.5575     -0.00000
    353       4.6000     -0.00000
    354       4.6145     -0.00000
    355       4.8332     -0.00000
    356       4.8349     -0.00000
    357       4.8402     -0.00000
    358       4.8413     -0.00000
    359       4.9585     -0.00000
    360       4.9647     -0.00000
    361       5.0025     -0.00000
    362       5.0031     -0.00000
    363       5.0033     -0.00000
    364       5.0037     -0.00000
    365       5.0060     -0.00000
    366       5.0098     -0.00000
    367       5.1363     -0.00000
    368       5.1375     -0.00000
    369       5.1441     -0.00000
    370       5.1460     -0.00000
    371       5.1607     -0.00000
    372       5.1704     -0.00000
    373       5.3250     -0.00000
    374       5.3390     -0.00000
    375       5.3598     -0.00000
    376       5.3614     -0.00000
    377       5.3659     -0.00000
    378       5.3673     -0.00000
    379       5.4242     -0.00000
    380       5.4253     -0.00000
    381       5.4290     -0.00000
    382       5.4315     -0.00000
    383       5.6525     -0.00000
    384       5.6551     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.413  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.413  36.860  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
  0.000   0.000   0.000   4.255  -0.000   0.000   7.933  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.933  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001  -0.001  -0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003   0.000   0.000   0.000  -0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.001  -0.003  -0.002   2.893   0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000  -0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000   0.000  -0.653  -0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23776.35654-33871.53401 24197.67200    51.49370   -59.60972   103.34305
  Hartree 30640.13726-24691.02142 29945.84075    34.91319   -51.02388    72.88349
  E(xc)   -2174.01160 -2177.43562 -2171.05069     0.05882    -0.04119     0.08324
  Local  -61839.11461 51054.06215-61482.94926   -84.53793   109.02488  -173.87744
  n-local  2964.90574  2971.79235  2983.53870     0.58973     0.38878     0.77731
  augment  -398.22350  -385.30458  -397.53255    -0.05523     0.07556    -0.09187
  Kinetic  6761.95173  6818.19581  6611.64351    -2.35528     0.95171    -3.11170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.6474369    -18.8943100    -50.4865329      0.1070000     -0.2338721      0.0060655
  in kB       -2.5050131     -8.3808806    -22.3941285      0.0474616     -0.1037378      0.0026904
  external PRESSURE =     -11.0933408 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.282E-01 0.273E+02 0.172E+01   0.295E-01 -.272E+02 -.178E+01   -.138E-02 -.349E-01 0.819E-01   0.110E-04 -.465E-03 -.164E-03
   -.184E-01 -.163E+02 0.173E+01   0.181E-01 0.162E+02 -.167E+01   0.470E-03 0.588E-01 -.804E-01   0.469E-05 0.586E-03 0.891E-04
   -.357E-01 0.272E+02 0.162E+01   0.326E-01 -.272E+02 -.158E+01   0.190E-02 -.513E-01 -.749E-01   -.151E-04 -.419E-03 -.497E-04
   -.151E-01 -.166E+02 0.824E+00   0.136E-01 0.166E+02 -.862E+00   0.672E-03 0.594E-01 0.701E-01   0.116E-04 0.700E-03 -.102E-03
   0.595E+00 -.150E+03 -.384E+02   -.599E+00 0.149E+03 0.396E+02   -.660E-02 0.140E+01 -.120E+01   0.156E-03 0.459E-02 -.440E-03
   0.193E+01 0.166E+03 0.617E+02   -.194E+01 -.164E+03 -.628E+02   -.959E-02 -.143E+01 0.117E+01   0.133E-03 -.229E-02 0.175E-03
   0.207E+01 -.144E+03 0.655E+02   -.209E+01 0.143E+03 -.667E+02   -.103E-01 0.138E+01 0.121E+01   0.113E-03 0.411E-02 0.793E-03
   0.222E+01 0.169E+03 -.484E+02   -.224E+01 -.168E+03 0.496E+02   0.199E-02 -.142E+01 -.121E+01   0.327E-04 -.149E-02 0.633E-03
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   -.262E+02 -.540E+03 0.601E+02   0.501E+02 0.561E+03 -.661E+02   -.239E+02 -.207E+02 0.598E+01   0.318E-02 0.176E-02 -.531E-03
   0.416E+02 0.896E+02 -.274E+02   -.469E+02 -.903E+02 0.320E+02   0.533E+01 0.716E+00 -.468E+01   -.818E-04 -.621E-03 0.289E-03
   0.423E+02 0.947E+02 0.316E+02   -.477E+02 -.954E+02 -.364E+02   0.536E+01 0.735E+00 0.479E+01   -.709E-03 -.656E-03 -.576E-03
   0.428E+02 0.878E+02 -.341E+02   -.482E+02 -.886E+02 0.389E+02   0.543E+01 0.776E+00 -.476E+01   -.774E-03 -.679E-03 0.649E-03
   0.416E+02 0.895E+02 0.362E+02   -.470E+02 -.902E+02 -.410E+02   0.533E+01 0.652E+00 0.479E+01   -.477E-04 -.702E-03 0.132E-03
   0.428E+02 0.948E+02 -.332E+02   -.481E+02 -.955E+02 0.379E+02   0.539E+01 0.796E+00 -.471E+01   -.249E-03 -.673E-03 0.400E-04
   0.420E+02 0.889E+02 0.293E+02   -.473E+02 -.896E+02 -.340E+02   0.533E+01 0.723E+00 0.475E+01   -.229E-05 -.673E-03 0.471E-04
   0.438E+02 0.937E+02 -.278E+02   -.493E+02 -.946E+02 0.326E+02   0.546E+01 0.925E+00 -.477E+01   -.127E-02 -.860E-03 0.119E-02
   0.421E+02 0.948E+02 0.308E+02   -.473E+02 -.955E+02 -.355E+02   0.528E+01 0.738E+00 0.472E+01   -.154E-04 -.724E-03 -.171E-03
   0.437E+02 0.900E+02 -.339E+02   -.491E+02 -.909E+02 0.386E+02   0.543E+01 0.852E+00 -.473E+01   0.786E-03 -.746E-03 -.608E-03
   0.425E+02 0.895E+02 0.346E+02   -.478E+02 -.902E+02 -.393E+02   0.534E+01 0.754E+00 0.467E+01   0.864E-03 -.603E-03 0.986E-03
   0.433E+02 0.958E+02 -.340E+02   -.487E+02 -.966E+02 0.388E+02   0.540E+01 0.830E+00 -.478E+01   0.260E-04 -.719E-03 -.226E-03
   0.433E+02 0.893E+02 0.283E+02   -.485E+02 -.901E+02 -.329E+02   0.536E+01 0.811E+00 0.468E+01   0.456E-03 -.621E-03 0.121E-03
   0.419E+02 -.918E+02 0.359E+02   -.472E+02 0.925E+02 -.406E+02   0.534E+01 -.737E+00 0.469E+01   0.856E-03 0.981E-03 0.788E-03
   0.412E+02 -.835E+02 -.296E+02   -.466E+02 0.843E+02 0.343E+02   0.534E+01 -.722E+00 -.478E+01   0.424E-03 0.532E-03 -.417E-03
   0.427E+02 -.811E+02 0.329E+02   -.482E+02 0.819E+02 -.376E+02   0.548E+01 -.829E+00 0.468E+01   -.107E-03 0.438E-03 -.287E-03
   0.421E+02 -.898E+02 -.376E+02   -.474E+02 0.906E+02 0.423E+02   0.538E+01 -.788E+00 -.469E+01   0.112E-02 0.398E-03 -.102E-02
   0.424E+02 -.893E+02 0.250E+02   -.478E+02 0.901E+02 -.297E+02   0.539E+01 -.739E+00 0.472E+01   -.143E-02 0.529E-03 -.120E-02
   0.420E+02 -.929E+02 -.290E+02   -.473E+02 0.936E+02 0.337E+02   0.532E+01 -.676E+00 -.474E+01   -.113E-02 0.956E-03 0.977E-03
   0.441E+02 -.952E+02 0.356E+02   -.495E+02 0.961E+02 -.403E+02   0.545E+01 -.917E+00 0.471E+01   0.224E-03 0.104E-02 0.283E-03
   0.439E+02 -.805E+02 -.284E+02   -.492E+02 0.812E+02 0.331E+02   0.536E+01 -.678E+00 -.470E+01   0.161E-02 0.471E-03 -.137E-02
   0.444E+02 -.856E+02 0.330E+02   -.499E+02 0.865E+02 -.378E+02   0.543E+01 -.887E+00 0.476E+01   -.722E-03 0.558E-03 -.521E-03
   0.435E+02 -.893E+02 -.380E+02   -.488E+02 0.900E+02 0.426E+02   0.534E+01 -.808E+00 -.468E+01   0.102E-02 0.390E-03 -.833E-03
   0.434E+02 -.914E+02 0.258E+02   -.488E+02 0.921E+02 -.305E+02   0.540E+01 -.784E+00 0.471E+01   -.121E-02 0.541E-03 -.101E-02
   0.426E+02 -.937E+02 -.276E+02   -.479E+02 0.945E+02 0.322E+02   0.532E+01 -.768E+00 -.466E+01   -.576E-03 0.986E-03 0.472E-03
   -.116E+02 -.418E+02 0.811E+01   0.129E+02 0.463E+02 -.110E+02   -.128E+01 -.458E+01 0.291E+01   -.166E-03 -.801E-03 -.667E-03
   0.594E+02 -.155E+02 -.404E+02   -.645E+02 0.161E+02 0.422E+02   0.510E+01 -.541E+00 -.173E+01   0.419E-03 -.668E-03 -.730E-03
   -.353E+02 -.107E+02 -.703E+02   0.384E+02 0.106E+02 0.746E+02   -.317E+01 0.484E-01 -.432E+01   -.118E-03 -.788E-03 -.718E-03
   -.327E+02 -.242E+02 -.676E+02   0.358E+02 0.234E+02 0.719E+02   -.314E+01 0.722E+00 -.428E+01   -.294E-04 0.824E-03 -.643E-03
   0.620E+02 -.284E+02 -.386E+02   -.671E+02 0.284E+02 0.403E+02   0.513E+01 -.453E-01 -.173E+01   0.665E-03 0.712E-03 -.588E-03
   -.212E+01 0.280E+01 0.133E+02   0.274E+01 -.724E+01 -.165E+02   -.620E+00 0.447E+01 0.324E+01   0.382E-04 0.120E-02 -.415E-03
   -.168E+02 -.376E+02 -.106E+02   0.188E+02 0.419E+02 0.134E+02   -.205E+01 -.429E+01 -.285E+01   -.223E-03 -.886E-03 -.191E-03
   -.201E+02 -.961E+01 0.754E+02   0.222E+02 0.992E+01 -.804E+02   -.203E+01 -.304E+00 0.498E+01   -.248E-03 -.112E-02 0.168E-03
   0.640E+02 -.135E+02 0.218E+02   -.693E+02 0.142E+02 -.222E+02   0.534E+01 -.686E+00 0.373E+00   0.321E-03 -.848E-03 -.281E-03
   0.665E+02 -.252E+02 0.243E+02   -.718E+02 0.252E+02 -.246E+02   0.537E+01 -.308E-01 0.390E+00   0.454E-03 0.971E-03 -.369E-03
   -.175E+02 -.238E+02 0.772E+02   0.195E+02 0.236E+02 -.822E+02   -.198E+01 0.235E+00 0.500E+01   -.614E-04 0.114E-02 0.200E-03
   -.834E+01 0.518E+01 -.434E+01   0.978E+01 -.986E+01 0.682E+01   -.146E+01 0.471E+01 -.253E+01   0.446E-04 0.120E-02 -.280E-03
   -.386E+02 -.265E+02 0.282E+01   0.404E+02 0.289E+02 -.288E+01   -.179E+01 -.243E+01 0.610E-01   -.613E-03 -.756E-03 -.574E-03
   -.344E+02 -.106E+02 0.531E+01   0.359E+02 0.799E+01 -.555E+01   -.144E+01 0.264E+01 0.236E+00   -.700E-03 0.113E-02 -.464E-03
   -.210E+02 -.986E+02 -.234E+02   0.241E+02 0.987E+02 0.148E+02   -.304E+01 -.976E-01 0.860E+01   0.398E-02 -.155E-02 -.198E-02
   -.274E+02 -.857E+02 0.316E+02   0.330E+02 0.851E+02 -.247E+02   -.570E+01 0.594E+00 -.711E+01   0.750E-02 -.138E-02 -.148E-02
   0.147E+02 -.110E+03 -.130E+03   -.152E+02 0.113E+03 0.132E+03   0.543E+00 -.279E+01 -.217E+01   0.648E-03 -.974E-02 -.577E-02
   0.330E+02 -.465E+02 -.118E+03   -.339E+02 0.436E+02 0.120E+03   0.941E+00 0.283E+01 -.196E+01   0.254E-02 0.101E-01 -.515E-02
   0.338E+02 -.102E+03 0.111E+03   -.348E+02 0.104E+03 -.112E+03   0.104E+01 -.297E+01 0.180E+01   0.110E-03 -.851E-02 -.434E-03
   0.509E+02 -.393E+02 0.123E+03   -.523E+02 0.367E+02 -.125E+03   0.137E+01 0.269E+01 0.199E+01   0.242E-02 0.894E-02 0.136E-04
 -----------------------------------------------------------------------------------------------
   0.456E+03 0.194E+00 -.178E+01   0.519E-12 0.286E-11 0.142E-13   -.456E+03 -.706E-01 0.192E+01   0.420E-01 0.227E-01 -.159E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.000207      0.003527      0.017497
      0.00000     12.39458      3.05075         0.000484      0.011237     -0.020424
      1.93346     10.46111      5.78509        -0.000980     -0.013535     -0.035741
      1.93346     12.39458      1.68358        -0.000558      0.017297      0.030454
      0.03655     18.23724      4.40660        -0.010730     -0.015950      0.004619
      0.02894      4.62414      3.06405        -0.011173     -0.018136      0.001016
      1.97106     18.24614      5.79729        -0.032684     -0.013284     -0.019229
      1.96213      4.61211      1.67183        -0.014813      0.000892      0.013620
     -0.00880      6.59847      4.41006         0.022473     -0.016438     -0.030203
      0.00010     16.26107      3.06051         0.002321      0.015234      0.025085
      1.93048      6.58782      5.79385        -0.005299      0.029534      0.023183
      1.93516     16.26678      1.67186        -0.005690     -0.012748     -0.027927
      0.00000     14.32804      4.41792         0.000919     -0.041440      0.036164
      0.00000      8.52765      3.05075        -0.007681      0.075277     -0.043888
      1.93346     14.32804      5.78509         0.004276     -0.010801     -0.033862
      1.93346      8.52765      1.68358         0.001520      0.026106      0.034427
      0.00000     10.46111      9.88659        -0.001399     -0.012452      0.022735
      0.00000     12.39458      8.51942         0.000547      0.008961     -0.018835
      1.93346     10.46111     11.25376        -0.000164     -0.015692     -0.028180
      1.93346     12.39458      7.15225        -0.000151      0.016528      0.032190
      0.03125     18.22707      9.88218        -0.013568      0.000430     -0.005681
      0.03687      4.61972      8.52468        -0.015476     -0.008733     -0.002242
      1.96673     18.23702     11.26795        -0.027180     -0.008128     -0.023991
      1.97176      4.61209      7.13904        -0.014190     -0.014050     -0.002496
      0.00079      6.59221      9.87336         0.007048      0.003112     -0.019912
     -0.00214     16.25919      8.52890         0.010617      0.009887      0.022014
      1.93394      6.58821     11.26521         0.002309      0.012563      0.017644
      1.93522     16.26792      7.14270        -0.004147     -0.024337     -0.031931
      0.00000     14.32804      9.88659        -0.002447     -0.063136      0.042784
      0.00000      8.52765      8.51942         0.006201      0.044450     -0.044497
      1.93346     14.32804     11.25376         0.000864     -0.037890     -0.037213
      1.93346      8.52765      7.15225         0.002481      0.020341      0.027967
      0.00000     10.46111     15.35526         0.000097     -0.010283      0.031849
      0.00000     12.39458     13.98809         0.000178      0.016845     -0.028577
      1.93346     10.46111      0.31642        -0.002520     -0.004667     -0.036571
      1.93346     12.39458     12.62092        -0.000837      0.010342      0.035873
      0.03740     18.23830     15.34971        -0.017056     -0.017659      0.024177
      0.03168      4.62585     13.98969        -0.004707     -0.011018     -0.002196
      1.97502     18.24565      0.32892        -0.033989     -0.035141     -0.039142
      1.96930      4.61002     12.60722        -0.008463      0.035838      0.032126
     -0.00320      6.59228     15.34493         0.017592      0.013839     -0.011422
     -0.00125     16.26470     14.00167         0.005848     -0.009659      0.012705
      1.93270      6.58923      0.32676        -0.003425      0.014263      0.035777
      1.93405     16.26273     12.61241        -0.003921     -0.008131     -0.012510
      0.00000     14.32804     15.35526        -0.001655     -0.044073      0.053442
      0.00000      8.52765     13.98809        -0.003895      0.049342     -0.037157
      1.93346     14.32804      0.31642         0.003236     -0.015401     -0.050423
      1.93346      8.52765     12.62092         0.000080      0.014206      0.049802
      3.86693     10.46111      4.41792        -0.000714     -0.003889      0.033316
      3.86693     12.39458      3.05075         0.000535      0.014498     -0.033289
      5.80039     10.46111      5.78509         0.001247     -0.011071     -0.032536
      5.80039     12.39458      1.68358         0.000971      0.017211      0.030942
      3.90305     18.24148      4.40408        -0.018219      0.002477      0.016503
      3.89675      4.60587      3.06157        -0.016897     -0.011631     -0.009693
      5.83331     18.24127      5.79161        -0.001725      0.000706      0.017160
      5.82976      4.60595      1.67199         0.001210      0.037790      0.020554
      3.86221      6.58528      4.40219        -0.004595      0.027766     -0.016303
      3.86681     16.26673      3.06176        -0.000925     -0.033999      0.018734
      5.79106      6.59099      5.79771         0.018070      0.027007      0.005040
      5.79886     16.26722      1.67141         0.015424     -0.020459     -0.020019
      3.86693     14.32804      4.41792        -0.000004     -0.015061      0.033754
      3.86693      8.52765      3.05075        -0.002536      0.023094     -0.042918
      5.80039     14.32804      5.78509        -0.006172     -0.034756     -0.046233
      5.80039      8.52765      1.68358        -0.002667      0.026770      0.036539
      3.86693     10.46111      9.88659        -0.000893     -0.014842      0.031344
      3.86693     12.39458      8.51942        -0.000098      0.014736     -0.029779
      5.80039     10.46111     11.25376         0.000371     -0.012427     -0.024187
      5.80039     12.39458      7.15225         0.001455      0.016360      0.030557
      3.89818     18.24413      9.87778        -0.005205     -0.005218      0.002296
      3.90311      4.61729      8.53077        -0.018154      0.003477     -0.023899
      5.83081     18.23997     11.26808        -0.008374     -0.021074     -0.025266
      5.83198      4.61847      7.14151        -0.004367     -0.002283     -0.006611
      3.86546      6.59150      9.87442         0.001771      0.013788     -0.021501
      3.86848     16.26807      8.53339        -0.011321     -0.021975      0.013374
      5.79939      6.59584     11.25984         0.005311     -0.006169      0.022205
      5.79841     16.26663      7.13836         0.013766     -0.017236     -0.005199
      3.86693     14.32804      9.88659         0.002524     -0.023639      0.041448
      3.86693      8.52765      8.51942        -0.003931      0.041482     -0.044912
      5.80039     14.32804     11.25376        -0.002506     -0.034687     -0.035115
      5.80039      8.52765      7.15225        -0.014618      0.050020      0.044862
      3.86693     10.46111     15.35526         0.001166     -0.013315      0.039039
      3.86693     12.39458     13.98809         0.000292      0.018320     -0.035016
      5.80039     10.46111      0.31642         0.000225     -0.006181     -0.038828
      5.80039     12.39458     12.62092         0.001415      0.012486      0.035322
      3.90439     18.24324     15.34192        -0.008022     -0.029624      0.038997
      3.90175      4.61612     13.99681        -0.006724      0.004719     -0.022603
      5.83578     18.24495      0.32870        -0.020174     -0.047334     -0.036430
      5.83261      4.62258     12.60335        -0.004828      0.006788      0.027763
      3.86598      6.58880     15.34445         0.003507      0.022144     -0.019644
      3.86654     16.26501     14.00214         0.002351     -0.012797      0.016509
      5.79773      6.58678      0.33023         0.002933      0.012585      0.023623
      5.79782     16.26430     12.61124         0.013069     -0.008609     -0.011355
      3.86693     14.32804     15.35526        -0.000660     -0.042511      0.060381
      3.86693      8.52765     13.98809        -0.001770      0.026021     -0.038316
      5.80039     14.32804      0.31642        -0.002992     -0.016948     -0.048941
      5.80039      8.52765     12.62092        -0.000162      0.043535      0.053436
      7.33976     24.93413      8.61117         0.022850      0.013719      0.139595
      0.10824      3.34256      4.16674         0.007626     -0.047679     -0.031621
      2.03597      3.31737      0.58517         0.043676     -0.037307      0.020998
      0.11347      3.32400      9.61079         0.043659     -0.038569     -0.035620
      2.04762      3.30814      6.06205         0.026967      0.004612      0.036341
      0.10534      3.32804     15.07184        -0.009300     -0.070525      0.016226
      2.04852      3.30936     11.53012        -0.043545     -0.045872     -0.057162
      3.98215      3.30813      4.14731         0.050495     -0.023209     -0.106034
      5.90878      3.31272      0.58543        -0.032752     -0.047190     -0.032724
      3.98478      3.31341      9.60603        -0.018239     -0.046633      0.014545
      5.89796      3.32641      6.05076         0.032749     -0.026407      0.047797
      3.98811      3.31460     15.07670        -0.004667     -0.040404     -0.000186
      5.91239      3.32115     11.52587        -0.055288     -0.044827     -0.042615
      0.10733     19.52507      3.31164         0.003887      0.051097     -0.007173
      2.04446     19.54584      6.87735        -0.002512      0.030860      0.016019
      0.10564     19.52015      8.79339         0.005236      0.071535      0.011452
      2.03901     19.53640     12.34852        -0.027356      0.048386      0.029954
      0.10358     19.53352     14.26499         0.014976      0.063355     -0.023879
      2.04669     19.54606      1.40662        -0.021693      0.039957      0.045934
      3.98749     19.54256      3.32401        -0.012059      0.051546      0.022338
      5.89370     19.53922      6.87617         0.017000      0.020859     -0.003515
      3.97872     19.54533      8.79675         0.032910      0.016374      0.060417
      5.91110     19.54134     12.34612        -0.046807      0.051469      0.041128
      3.97855     19.53896     14.25734        -0.002467      0.055403     -0.009208
      5.90458     19.54269      1.40967        -0.027488      0.053724      0.037261
      7.07858      3.27213      4.81552         0.003617     -0.013529     -0.007695
      1.28029      3.24565     -0.06880        -0.022379      0.010726     -0.012323
      7.08634      3.24668     10.25658        -0.031747      0.004973      0.036145
      1.29308      3.24757      5.40445        -0.047709     -0.006030     -0.008449
      7.07609      3.24745     15.71743         0.034443      0.007104     -0.000977
      1.29025      3.23855     10.87596         0.029207      0.003246      0.032561
      3.22201      3.21118      4.78915        -0.074875      0.039965      0.052288
      5.15051      3.23928     -0.07019         0.050446      0.016379      0.045695
      3.22171      3.22561     10.24924         0.012512      0.018364      0.003796
      5.13369      3.25101      5.40391         0.034704      0.007809     -0.007981
      3.23008      3.22989     15.72579        -0.032944      0.020030     -0.006641
      5.14786      3.23775     10.87975         0.071622      0.022015      0.031934
      7.07833     19.59814      2.66244         0.023383      0.000824      0.021837
      1.28834     19.61578      7.53251        -0.015457     -0.010041     -0.027389
      7.07001     19.60506      8.15789         0.022015     -0.008894     -0.032093
      1.27437     19.61610     12.99377         0.041877     -0.018425     -0.018417
      7.07461     19.60627     13.61811         0.016753     -0.001223     -0.004615
      1.28752     19.61047      2.06077         0.015751      0.002984     -0.025355
      3.22263     19.63933      2.68509        -0.010805     -0.040923     -0.013547
      5.12995     19.60379      7.52428         0.044649      0.004377     -0.003560
      3.21837     19.63726      8.15265        -0.042007     -0.030273     -0.022775
      5.14720     19.62445     12.99341         0.055088     -0.027026     -0.039366
      3.21452     19.61789     13.61283         0.000096     -0.015207     -0.003726
      5.14011     19.62045      2.05776         0.074554     -0.024895     -0.029965
      6.74425     27.01986     10.41955         0.005182     -0.004382      0.015934
      5.44785     26.23031     11.36193        -0.006201      0.028963     -0.026490
      7.14505     26.10962     11.90394        -0.041263      0.021308     -0.012828
      6.97209     23.56012     11.80778        -0.039314     -0.015691     -0.003296
      5.27528     23.71873     11.27421        -0.013027     -0.026863     -0.027087
      6.44894     22.82670     10.26458         0.002724      0.024535      0.040291
      6.45293     27.15475      7.11907        -0.030258     -0.034377     -0.053010
      6.45651     26.36729      5.51476        -0.022241      0.010678     -0.000928
      4.94495     26.44685      6.46407         0.038381      0.015360      0.028775
      4.77841     23.89941      6.37876         0.062758     -0.023508      0.026597
      6.29141     23.84654      5.42897        -0.022301     -0.005004     -0.002886
      6.18017     22.95997      6.97566        -0.024654      0.035411     -0.051275
      0.47401     26.15264      8.58302        -0.008190     -0.019211     -0.004119
      0.29716     23.61323      8.49427         0.008499      0.003146     -0.007685
      6.66723     24.92308     10.20967         0.050297      0.027825     -0.055497
      6.38892     25.04827      7.17493        -0.061659      0.030341     -0.174104
      6.49124     26.12551     11.00743         0.035093     -0.101189     -0.017066
      6.32350     23.70310     10.91904         0.046944      0.032521     -0.022014
      6.04226     26.31169      6.54094         0.027908     -0.069484      0.100801
      5.88475     23.88700      6.45892        -0.018185      0.039701      0.088239
 -----------------------------------------------------------------------------------
    total drift:                               -0.044752      0.145610      0.119441


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7376448754 eV

  energy  without entropy=     -902.8280184345  energy(sigma->0) =     -902.76776940
 
 d Force = 0.3704757E-02[-0.425E-05, 0.741E-02]  d Energy = 0.3642833E-02 0.619E-04
 d Force =-0.1007530E+02[-0.992E+01,-0.102E+02]  d Ewald  =-0.1007528E+02-0.237E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  112(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2585570E-02  (-0.5931941E-01)
 number of electron     596.0000104 magnetization 
 augmentation part       -4.7155503 magnetization 

  free energy =  -0.902740225419E+03  energy without entropy=  -0.902829635710E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  112(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1072953E-02  (-0.1203289E-02)
 number of electron     596.0000104 magnetization 
 augmentation part       -4.7128711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0875
  1.0875

  free energy =  -0.902741298372E+03  energy without entropy=  -0.902833409865E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  112(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.3309913E-04  (-0.5347419E-04)
 number of electron     596.0000104 magnetization 
 augmentation part       -4.7160195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0044
  1.4558  0.5530

  free energy =  -0.902741331471E+03  energy without entropy=  -0.902828179673E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  112(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.7027337E-04  (-0.4773086E-04)
 number of electron     596.0000104 magnetization 
 augmentation part       -4.7134032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2372
  2.4156  0.9529  0.3430

  free energy =  -0.902741261198E+03  energy without entropy=  -0.902834095072E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  112(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.4864017E-04  (-0.1488909E-04)
 number of electron     596.0000104 magnetization 
 augmentation part       -4.7141368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2151
  2.4118  1.0504  1.0504  0.3478

  free energy =  -0.902741212558E+03  energy without entropy=  -0.902831826419E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  112(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.9958239E-06  (-0.3872214E-05)
 number of electron     596.0000104 magnetization 
 augmentation part       -4.7141368 magnetization 

  free energy =  -0.902741213554E+03  energy without entropy=  -0.902831552262E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6337       2 -87.6348       3 -87.6377       4 -87.6384       5 -88.0158
       6 -88.0128       7 -88.0243       8 -88.0255       9 -87.6177      10 -87.6197
      11 -87.6254      12 -87.6230      13 -87.6434      14 -87.6409      15 -87.6481
      16 -87.6483      17 -87.6372      18 -87.6360      19 -87.6392      20 -87.6386
      21 -88.0109      22 -88.0198      23 -88.0208      24 -88.0176      25 -87.6245
      26 -87.6190      27 -87.6266      28 -87.6272      29 -87.6439      30 -87.6457
      31 -87.6488      32 -87.6474      33 -87.6368      34 -87.6365      35 -87.6390
      36 -87.6385      37 -88.0121      38 -88.0093      39 -88.0167      40 -88.0216
      41 -87.6237      42 -87.6240      43 -87.6266      44 -87.6237      45 -87.6442
      46 -87.6465      47 -87.6463      48 -87.6507      49 -87.6402      50 -87.6395
      51 -87.6374      52 -87.6383      53 -88.0234      54 -88.0365      55 -88.0125
      56 -88.0231      57 -87.6293      58 -87.6220      59 -87.6210      60 -87.6227
      61 -87.6475      62 -87.6499      63 -87.6463      64 -87.6483      65 -87.6388
      66 -87.6400      67 -87.6373      68 -87.6379      69 -88.0310      70 -88.0222
      71 -88.0200      72 -88.0170      73 -87.6229      74 -87.6269      75 -87.6212
      76 -87.6239      77 -87.6499      78 -87.6451      79 -87.6484      80 -87.6459
      81 -87.6396      82 -87.6385      83 -87.6387      84 -87.6372      85 -88.0224
      86 -88.0292      87 -88.0173      88 -88.0135      89 -87.6263      90 -87.6219
      91 -87.6277      92 -87.6240      93 -87.6444      94 -87.6502      95 -87.6466
      96 -87.6482      97 -86.2266      98 -74.7975      99 -74.8122     100 -74.8182
     101 -74.7986     102 -74.8102     103 -74.8219     104 -74.8501     105 -74.8127
     106 -74.8354     107 -74.8159     108 -74.8463     109 -74.8190     110 -74.8027
     111 -74.8078     112 -74.8153     113 -74.8190     114 -74.8089     115 -74.8070
     116 -74.8424     117 -74.7999     118 -74.8369     119 -74.8222     120 -74.8281
     121 -74.8207     122 -38.1388     123 -38.1949     124 -38.2074     125 -38.1654
     126 -38.1969     127 -38.2009     128 -38.2441     129 -38.1824     130 -38.2330
     131 -38.1652     132 -38.2381     133 -38.1961     134 -38.1605     135 -38.1864
     136 -38.2098     137 -38.1965     138 -38.1946     139 -38.1775     140 -38.2405
     141 -38.1775     142 -38.2301     143 -38.1922     144 -38.2067     145 -38.1805
     146 -34.9989     147 -34.7282     148 -34.6984     149 -34.6938     150 -34.7232
     151 -34.9823     152 -34.9886     153 -34.7177     154 -34.7118     155 -34.6982
     156 -34.7085     157 -34.9781     158 -33.4463     159 -33.4503     160 -66.0006
     161 -66.0153     162 -52.1146     163 -52.1087     164 -52.1158     165 -52.1081
 
 
 
 E-fermi :   2.2550     XC(G=0):  -6.8074     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5128      2.00000
      2     -19.5082      2.00000
      3     -19.4854      2.00000
      4     -19.4816      2.00000
      5     -19.4799      2.00000
      6     -19.4737      2.00000
      7     -19.0281      2.00000
      8     -19.0256      2.00000
      9     -19.0233      2.00000
     10     -19.0211      2.00000
     11     -19.0193      2.00000
     12     -19.0180      2.00000
     13     -19.0158      2.00000
     14     -19.0146      2.00000
     15     -19.0094      2.00000
     16     -19.0048      2.00000
     17     -19.0026      2.00000
     18     -18.9970      2.00000
     19     -18.6046      2.00000
     20     -18.5979      2.00000
     21     -18.5941      2.00000
     22     -18.5906      2.00000
     23     -18.5553      2.00000
     24     -18.5522      2.00000
     25     -15.4041      2.00000
     26     -15.1786      2.00000
     27     -10.5078      2.00000
     28     -10.4539      2.00000
     29     -10.2382      2.00000
     30      -9.9103      2.00000
     31      -9.7687      2.00000
     32      -9.7680      2.00000
     33      -9.4610      2.00000
     34      -9.4592      2.00000
     35      -9.4441      2.00000
     36      -9.0394      2.00000
     37      -9.0372      2.00000
     38      -8.9261      2.00000
     39      -8.7494      2.00000
     40      -8.6169      2.00000
     41      -8.6147      2.00000
     42      -8.3984      2.00000
     43      -8.3981      2.00000
     44      -8.3550      2.00000
     45      -8.2887      2.00000
     46      -8.2885      2.00000
     47      -8.2637      2.00000
     48      -8.2608      2.00000
     49      -8.1305      2.00000
     50      -8.1287      2.00000
     51      -8.1249      2.00000
     52      -8.1214      2.00000
     53      -8.1077      2.00000
     54      -8.1073      2.00000
     55      -8.0999      2.00000
     56      -8.0532      2.00000
     57      -8.0449      2.00000
     58      -8.0379      2.00000
     59      -8.0358      2.00000
     60      -8.0291      2.00000
     61      -8.0262      2.00000
     62      -8.0230      2.00000
     63      -8.0210      2.00000
     64      -7.8196      2.00000
     65      -7.8184      2.00000
     66      -7.8146      2.00000
     67      -7.8117      2.00000
     68      -7.7976      2.00000
     69      -7.7865      2.00000
     70      -7.6842      2.00000
     71      -7.4420      2.00000
     72      -7.4351      2.00000
     73      -7.4023      2.00000
     74      -7.4017      2.00000
     75      -7.3996      2.00000
     76      -7.3975      2.00000
     77      -7.2093      2.00000
     78      -7.2038      2.00000
     79      -7.1974      2.00000
     80      -7.1931      2.00000
     81      -7.0117      2.00000
     82      -7.0105      2.00000
     83      -6.9744      2.00000
     84      -6.8866      2.00000
     85      -6.8845      2.00000
     86      -6.7814      2.00000
     87      -6.7811      2.00000
     88      -6.7796      2.00000
     89      -6.7795      2.00000
     90      -6.4435      2.00000
     91      -6.1897      2.00000
     92      -6.1837      2.00000
     93      -6.1710      2.00000
     94      -6.1633      2.00000
     95      -6.1256      2.00000
     96      -6.1093      2.00000
     97      -6.1009      2.00000
     98      -6.0513      2.00000
     99      -6.0504      2.00000
    100      -6.0471      2.00000
    101      -6.0458      2.00000
    102      -6.0353      2.00000
    103      -5.6875      2.00000
    104      -5.4787      2.00000
    105      -5.4699      2.00000
    106      -5.4317      2.00000
    107      -5.4247      2.00000
    108      -5.3848      2.00000
    109      -5.3836      2.00000
    110      -5.3808      2.00000
    111      -5.3801      2.00000
    112      -5.1159      2.00000
    113      -5.1156      2.00000
    114      -5.1151      2.00000
    115      -5.1150      2.00000
    116      -5.0834      2.00000
    117      -5.0107      2.00000
    118      -5.0095      2.00000
    119      -4.8632      2.00000
    120      -4.8594      2.00000
    121      -4.8559      2.00000
    122      -4.8541      2.00000
    123      -4.6901      2.00000
    124      -4.6883      2.00000
    125      -4.6858      2.00000
    126      -4.6801      2.00000
    127      -4.6616      2.00000
    128      -4.6591      2.00000
    129      -4.6589      2.00000
    130      -4.6555      2.00000
    131      -4.6510      2.00000
    132      -4.5120      2.00000
    133      -4.3916      2.00000
    134      -4.3867      2.00000
    135      -4.3423      2.00000
    136      -4.3398      2.00000
    137      -4.2585      2.00000
    138      -4.1542      2.00000
    139      -4.1490      2.00000
    140      -4.0809      2.00000
    141      -4.0798      2.00000
    142      -4.0560      2.00000
    143      -4.0062      2.00000
    144      -3.9692      2.00000
    145      -3.8774      2.00000
    146      -3.7302      2.00000
    147      -3.7270      2.00000
    148      -3.5922      2.00000
    149      -3.5900      2.00000
    150      -3.4120      2.00000
    151      -3.4081      2.00000
    152      -3.4020      2.00000
    153      -3.3971      2.00000
    154      -3.3937      2.00000
    155      -3.3923      2.00000
    156      -3.3886      2.00000
    157      -3.3666      2.00000
    158      -3.3540      2.00000
    159      -3.3501      2.00000
    160      -3.3488      2.00000
    161      -3.3448      2.00000
    162      -3.3275      2.00000
    163      -3.0923      2.00000
    164      -3.0918      2.00000
    165      -3.0365      2.00000
    166      -2.9200      2.00000
    167      -2.9174      2.00000
    168      -2.8433      2.00000
    169      -2.8380      2.00000
    170      -2.8363      2.00000
    171      -2.8320      2.00000
    172      -2.6833      2.00000
    173      -2.6791      2.00000
    174      -2.6760      2.00000
    175      -2.6699      2.00000
    176      -2.6432      2.00000
    177      -2.5715      2.00000
    178      -2.5221      2.00000
    179      -2.5030      2.00000
    180      -2.5019      2.00000
    181      -2.4495      2.00000
    182      -2.4422      2.00000
    183      -2.4406      2.00000
    184      -2.4346      2.00000
    185      -2.4321      2.00000
    186      -2.4283      2.00000
    187      -2.4263      2.00000
    188      -2.4238      2.00000
    189      -2.4201      2.00000
    190      -2.4085      2.00000
    191      -2.3864      2.00000
    192      -2.3313      2.00000
    193      -2.3273      2.00000
    194      -2.3245      2.00000
    195      -2.3203      2.00000
    196      -2.3062      2.00000
    197      -2.1060      2.00000
    198      -2.1049      2.00000
    199      -2.0855      2.00000
    200      -2.0852      2.00000
    201      -2.0533      2.00000
    202      -2.0453      2.00000
    203      -1.9696      2.00000
    204      -1.9682      2.00000
    205      -1.9677      2.00000
    206      -1.9666      2.00000
    207      -1.9211      2.00000
    208      -1.8607      2.00000
    209      -1.8604      2.00000
    210      -1.8591      2.00000
    211      -1.8571      2.00000
    212      -1.7758      2.00000
    213      -1.7751      2.00000
    214      -1.6673      2.00000
    215      -1.6642      2.00000
    216      -1.6336      2.00000
    217      -1.5961      2.00000
    218      -1.4874      2.00000
    219      -1.4551      2.00000
    220      -1.4541      2.00000
    221      -1.3567      2.00000
    222      -1.2884      2.00000
    223      -1.2872      2.00000
    224      -1.2845      2.00000
    225      -1.2536      2.00000
    226      -1.2533      2.00000
    227      -1.2189      2.00000
    228      -1.1010      2.00000
    229      -1.1001      2.00000
    230      -1.0993      2.00000
    231      -1.0979      2.00000
    232      -1.0673      2.00000
    233      -1.0668      2.00000
    234      -1.0480      2.00000
    235      -1.0463      2.00000
    236      -1.0450      2.00000
    237      -1.0442      2.00000
    238      -0.9174      2.00000
    239      -0.9150      2.00000
    240      -0.9022      2.00000
    241      -0.8885      2.00000
    242      -0.8879      2.00000
    243      -0.8787      2.00000
    244      -0.8008      2.00000
    245      -0.8002      2.00000
    246      -0.6006      2.00000
    247      -0.5963      2.00000
    248      -0.5121      2.00000
    249      -0.5112      2.00000
    250      -0.4634      2.00000
    251      -0.4625      2.00000
    252      -0.4488      2.00000
    253      -0.4474      2.00000
    254      -0.4466      2.00000
    255      -0.4457      2.00000
    256      -0.4403      2.00000
    257      -0.3483      2.00000
    258      -0.3447      2.00000
    259      -0.2957      2.00000
    260      -0.2949      2.00000
    261      -0.2388      2.00000
    262      -0.2367      2.00000
    263      -0.2362      2.00000
    264      -0.2340      2.00000
    265      -0.1118      2.00000
    266      -0.1106      2.00000
    267      -0.0234      2.00000
    268       0.0215      2.00000
    269       0.0246      2.00000
    270       0.0775      2.00000
    271       0.1171      2.00000
    272       0.1179      2.00000
    273       0.1197      2.00000
    274       0.1211      2.00000
    275       0.1634      2.00000
    276       0.1640      2.00000
    277       0.2608      2.00000
    278       0.2625      2.00000
    279       0.3550      2.00000
    280       0.3551      2.00000
    281       0.4257      2.00000
    282       0.4267      2.00000
    283       0.4999      2.00000
    284       0.5004      2.00000
    285       0.5098      2.00000
    286       0.5106      2.00000
    287       0.5757      2.00000
    288       0.6956      2.00000
    289       0.7788      2.00000
    290       0.7796      2.00000
    291       0.7904      2.00000
    292       0.7914      2.00000
    293       0.8958      2.00000
    294       1.0105      2.00000
    295       1.2993      2.00000
    296       1.4315      2.00000
    297       1.6768      2.00034
    298       2.0843      2.00498
    299       2.3133      0.52897
    300       2.4489     -0.04336
    301       2.4502     -0.04495
    302       2.5345     -0.06371
    303       2.5346     -0.06367
    304       2.5361     -0.06311
    305       2.5365     -0.06299
    306       2.5886     -0.03991
    307       2.8169     -0.00052
    308       2.8919     -0.00006
    309       2.8927     -0.00006
    310       3.0010     -0.00000
    311       3.0999     -0.00000
    312       3.1008     -0.00000
    313       3.1936     -0.00000
    314       3.1967     -0.00000
    315       3.2088     -0.00000
    316       3.2098     -0.00000
    317       3.2862     -0.00000
    318       3.2866     -0.00000
    319       3.2872     -0.00000
    320       3.2892     -0.00000
    321       3.2909     -0.00000
    322       3.3512     -0.00000
    323       3.3551     -0.00000
    324       3.3777     -0.00000
    325       3.3781     -0.00000
    326       3.4140     -0.00000
    327       3.4151     -0.00000
    328       3.4848     -0.00000
    329       3.4880     -0.00000
    330       3.4890     -0.00000
    331       3.4895     -0.00000
    332       3.4900     -0.00000
    333       3.4927     -0.00000
    334       3.5625     -0.00000
    335       3.5637     -0.00000
    336       3.5643     -0.00000
    337       3.5659     -0.00000
    338       3.6380     -0.00000
    339       3.6389     -0.00000
    340       3.6425     -0.00000
    341       3.6442     -0.00000
    342       3.8937     -0.00000
    343       3.8947     -0.00000
    344       4.0140     -0.00000
    345       4.0438     -0.00000
    346       4.0445     -0.00000
    347       4.0462     -0.00000
    348       4.0474     -0.00000
    349       4.1318     -0.00000
    350       4.1347     -0.00000
    351       4.1399     -0.00000
    352       4.1442     -0.00000
    353       4.1467     -0.00000
    354       4.1721     -0.00000
    355       4.3673     -0.00000
    356       4.3678     -0.00000
    357       4.3693     -0.00000
    358       4.3706     -0.00000
    359       4.3748     -0.00000
    360       4.3935     -0.00000
    361       4.4272     -0.00000
    362       4.4308     -0.00000
    363       4.4664     -0.00000
    364       4.4699     -0.00000
    365       4.5370     -0.00000
    366       4.6014     -0.00000
    367       4.7351     -0.00000
    368       4.7357     -0.00000
    369       4.7600     -0.00000
    370       4.7660     -0.00000
    371       4.8164     -0.00000
    372       4.8380     -0.00000
    373       4.8391     -0.00000
    374       4.9257     -0.00000
    375       4.9510     -0.00000
    376       4.9515     -0.00000
    377       4.9538     -0.00000
    378       4.9568     -0.00000
    379       4.9876     -0.00000
    380       4.9890     -0.00000
    381       5.0593     -0.00000
    382       5.0605     -0.00000
    383       5.0840     -0.00000
    384       5.0856     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3777      2.00000
      2     -19.3715      2.00000
      3     -19.3565      2.00000
      4     -19.3559      2.00000
      5     -19.3543      2.00000
      6     -19.3500      2.00000
      7     -19.3478      2.00000
      8     -19.3438      2.00000
      9     -19.3345      2.00000
     10     -19.3321      2.00000
     11     -19.3295      2.00000
     12     -19.3246      2.00000
     13     -18.7259      2.00000
     14     -18.7207      2.00000
     15     -18.7198      2.00000
     16     -18.7157      2.00000
     17     -18.7118      2.00000
     18     -18.7085      2.00000
     19     -18.7020      2.00000
     20     -18.6986      2.00000
     21     -18.6940      2.00000
     22     -18.6899      2.00000
     23     -18.6761      2.00000
     24     -18.6686      2.00000
     25     -15.4041      2.00000
     26     -15.1785      2.00000
     27     -10.5078      2.00000
     28     -10.4538      2.00000
     29      -9.7115      2.00000
     30      -9.7097      2.00000
     31      -9.3969      2.00000
     32      -9.3915      2.00000
     33      -9.2714      2.00000
     34      -9.2705      2.00000
     35      -9.2695      2.00000
     36      -9.2685      2.00000
     37      -8.9938      2.00000
     38      -8.9910      2.00000
     39      -8.9875      2.00000
     40      -8.9860      2.00000
     41      -8.9611      2.00000
     42      -8.9501      2.00000
     43      -8.7496      2.00000
     44      -8.6408      2.00000
     45      -8.6356      2.00000
     46      -8.6290      2.00000
     47      -8.6274      2.00000
     48      -8.4832      2.00000
     49      -8.4706      2.00000
     50      -8.2875      2.00000
     51      -8.2832      2.00000
     52      -8.2778      2.00000
     53      -8.2759      2.00000
     54      -8.0999      2.00000
     55      -8.0163      2.00000
     56      -8.0160      2.00000
     57      -8.0140      2.00000
     58      -8.0130      2.00000
     59      -7.9679      2.00000
     60      -7.9666      2.00000
     61      -7.9622      2.00000
     62      -7.9605      2.00000
     63      -7.9352      2.00000
     64      -7.9239      2.00000
     65      -7.6915      2.00000
     66      -7.6910      2.00000
     67      -7.6879      2.00000
     68      -7.6870      2.00000
     69      -7.6570      2.00000
     70      -7.6532      2.00000
     71      -7.6492      2.00000
     72      -7.6484      2.00000
     73      -7.2947      2.00000
     74      -7.2882      2.00000
     75      -7.2789      2.00000
     76      -7.2775      2.00000
     77      -7.2631      2.00000
     78      -7.2527      2.00000
     79      -7.2413      2.00000
     80      -7.2384      2.00000
     81      -7.2357      2.00000
     82      -7.2302      2.00000
     83      -7.2286      2.00000
     84      -7.2238      2.00000
     85      -7.2229      2.00000
     86      -7.2206      2.00000
     87      -6.5358      2.00000
     88      -6.5349      2.00000
     89      -6.5239      2.00000
     90      -6.5168      2.00000
     91      -6.1056      2.00000
     92      -6.0996      2.00000
     93      -6.0980      2.00000
     94      -6.0967      2.00000
     95      -6.0935      2.00000
     96      -6.0932      2.00000
     97      -6.0348      2.00000
     98      -6.0124      2.00000
     99      -6.0064      2.00000
    100      -6.0042      2.00000
    101      -6.0008      2.00000
    102      -5.9166      2.00000
    103      -5.9136      2.00000
    104      -5.4798      2.00000
    105      -5.4791      2.00000
    106      -5.3312      2.00000
    107      -5.3226      2.00000
    108      -5.3217      2.00000
    109      -5.3127      2.00000
    110      -4.9889      2.00000
    111      -4.9879      2.00000
    112      -4.9862      2.00000
    113      -4.9854      2.00000
    114      -4.8471      2.00000
    115      -4.8434      2.00000
    116      -4.8025      2.00000
    117      -4.8006      2.00000
    118      -4.7998      2.00000
    119      -4.7992      2.00000
    120      -4.6587      2.00000
    121      -4.5449      2.00000
    122      -4.5444      2.00000
    123      -4.5429      2.00000
    124      -4.5424      2.00000
    125      -4.3300      2.00000
    126      -4.3290      2.00000
    127      -4.3273      2.00000
    128      -4.3243      2.00000
    129      -4.2819      2.00000
    130      -4.2784      2.00000
    131      -4.2590      2.00000
    132      -4.2397      2.00000
    133      -4.2363      2.00000
    134      -4.2331      2.00000
    135      -4.2304      2.00000
    136      -4.0591      2.00000
    137      -3.9694      2.00000
    138      -3.9274      2.00000
    139      -3.9244      2.00000
    140      -3.9235      2.00000
    141      -3.9201      2.00000
    142      -3.8784      2.00000
    143      -3.6379      2.00000
    144      -3.6328      2.00000
    145      -3.5599      2.00000
    146      -3.5586      2.00000
    147      -3.5536      2.00000
    148      -3.5503      2.00000
    149      -3.2942      2.00000
    150      -3.2917      2.00000
    151      -3.2877      2.00000
    152      -3.2873      2.00000
    153      -3.2115      2.00000
    154      -3.2000      2.00000
    155      -3.1903      2.00000
    156      -3.1787      2.00000
    157      -3.0920      2.00000
    158      -3.0895      2.00000
    159      -3.0885      2.00000
    160      -3.0869      2.00000
    161      -3.0314      2.00000
    162      -2.9974      2.00000
    163      -2.9966      2.00000
    164      -2.9907      2.00000
    165      -2.9900      2.00000
    166      -2.9558      2.00000
    167      -2.9535      2.00000
    168      -2.9482      2.00000
    169      -2.9455      2.00000
    170      -2.8947      2.00000
    171      -2.8930      2.00000
    172      -2.8913      2.00000
    173      -2.8903      2.00000
    174      -2.8671      2.00000
    175      -2.8641      2.00000
    176      -2.7691      2.00000
    177      -2.7598      2.00000
    178      -2.7394      2.00000
    179      -2.7285      2.00000
    180      -2.6091      2.00000
    181      -2.6083      2.00000
    182      -2.4548      2.00000
    183      -2.4470      2.00000
    184      -2.4100      2.00000
    185      -2.3872      2.00000
    186      -2.3413      2.00000
    187      -2.3408      2.00000
    188      -2.3399      2.00000
    189      -2.3379      2.00000
    190      -2.3153      2.00000
    191      -2.3150      2.00000
    192      -2.3147      2.00000
    193      -2.3122      2.00000
    194      -2.1744      2.00000
    195      -2.1718      2.00000
    196      -2.1707      2.00000
    197      -2.1692      2.00000
    198      -2.1504      2.00000
    199      -2.1467      2.00000
    200      -2.1447      2.00000
    201      -2.1401      2.00000
    202      -2.1375      2.00000
    203      -2.1363      2.00000
    204      -2.1336      2.00000
    205      -2.1298      2.00000
    206      -2.0564      2.00000
    207      -2.0366      2.00000
    208      -2.0320      2.00000
    209      -1.9234      2.00000
    210      -1.9220      2.00000
    211      -1.9200      2.00000
    212      -1.8848      2.00000
    213      -1.8828      2.00000
    214      -1.8786      2.00000
    215      -1.8763      2.00000
    216      -1.7247      2.00000
    217      -1.7240      2.00000
    218      -1.7232      2.00000
    219      -1.7212      2.00000
    220      -1.6632      2.00000
    221      -1.6614      2.00000
    222      -1.6325      2.00000
    223      -1.6319      2.00000
    224      -1.6300      2.00000
    225      -1.6294      2.00000
    226      -1.6134      2.00000
    227      -1.6066      2.00000
    228      -1.5186      2.00000
    229      -1.5170      2.00000
    230      -1.5161      2.00000
    231      -1.5144      2.00000
    232      -1.4860      2.00000
    233      -1.3583      2.00000
    234      -1.3047      2.00000
    235      -1.3005      2.00000
    236      -1.2024      2.00000
    237      -1.2015      2.00000
    238      -1.1989      2.00000
    239      -1.1980      2.00000
    240      -1.1331      2.00000
    241      -1.1307      2.00000
    242      -1.0286      2.00000
    243      -1.0262      2.00000
    244      -1.0182      2.00000
    245      -1.0169      2.00000
    246      -0.9826      2.00000
    247      -0.9764      2.00000
    248      -0.9658      2.00000
    249      -0.9654      2.00000
    250      -0.9619      2.00000
    251      -0.9576      2.00000
    252      -0.8769      2.00000
    253      -0.6343      2.00000
    254      -0.6305      2.00000
    255      -0.5741      2.00000
    256      -0.5732      2.00000
    257      -0.5730      2.00000
    258      -0.5725      2.00000
    259      -0.5215      2.00000
    260      -0.5210      2.00000
    261      -0.5144      2.00000
    262      -0.5134      2.00000
    263      -0.5070      2.00000
    264      -0.5048      2.00000
    265      -0.5037      2.00000
    266      -0.5036      2.00000
    267      -0.3794      2.00000
    268      -0.3731      2.00000
    269      -0.2567      2.00000
    270      -0.2559      2.00000
    271      -0.2521      2.00000
    272      -0.2516      2.00000
    273      -0.1600      2.00000
    274      -0.1592      2.00000
    275      -0.0898      2.00000
    276      -0.0889      2.00000
    277      -0.0649      2.00000
    278      -0.0636      2.00000
    279       0.0229      2.00000
    280       0.0244      2.00000
    281       0.0322      2.00000
    282       0.0356      2.00000
    283       0.1076      2.00000
    284       0.1087      2.00000
    285       0.1107      2.00000
    286       0.1132      2.00000
    287       0.4305      2.00000
    288       0.4313      2.00000
    289       0.4334      2.00000
    290       0.4356      2.00000
    291       0.6041      2.00000
    292       0.6051      2.00000
    293       0.6065      2.00000
    294       0.6072      2.00000
    295       0.6554      2.00000
    296       0.6616      2.00000
    297       1.6721      2.00030
    298       2.0896      1.99310
    299       2.4983     -0.07089
    300       2.5048     -0.07074
    301       2.7637     -0.00190
    302       2.7659     -0.00181
    303       3.0174     -0.00000
    304       3.0215     -0.00000
    305       3.3193     -0.00000
    306       3.3229     -0.00000
    307       3.3240     -0.00000
    308       3.3242     -0.00000
    309       3.3256     -0.00000
    310       3.3294     -0.00000
    311       3.4236     -0.00000
    312       3.4239     -0.00000
    313       3.4255     -0.00000
    314       3.4266     -0.00000
    315       3.6489     -0.00000
    316       3.6530     -0.00000
    317       3.6680     -0.00000
    318       3.6698     -0.00000
    319       3.6724     -0.00000
    320       3.6745     -0.00000
    321       3.7038     -0.00000
    322       3.7066     -0.00000
    323       3.7174     -0.00000
    324       3.7216     -0.00000
    325       3.7794     -0.00000
    326       3.7834     -0.00000
    327       3.7868     -0.00000
    328       3.7910     -0.00000
    329       4.0664     -0.00000
    330       4.0684     -0.00000
    331       4.0727     -0.00000
    332       4.0738     -0.00000
    333       4.1175     -0.00000
    334       4.1199     -0.00000
    335       4.2104     -0.00000
    336       4.2124     -0.00000
    337       4.2257     -0.00000
    338       4.2286     -0.00000
    339       4.3995     -0.00000
    340       4.4015     -0.00000
    341       4.4018     -0.00000
    342       4.4044     -0.00000
    343       4.5006     -0.00000
    344       4.5025     -0.00000
    345       4.5029     -0.00000
    346       4.5034     -0.00000
    347       4.5042     -0.00000
    348       4.5068     -0.00000
    349       4.5547     -0.00000
    350       4.5556     -0.00000
    351       4.5565     -0.00000
    352       4.5575     -0.00000
    353       4.5995     -0.00000
    354       4.6136     -0.00000
    355       4.8330     -0.00000
    356       4.8345     -0.00000
    357       4.8398     -0.00000
    358       4.8408     -0.00000
    359       4.9587     -0.00000
    360       4.9649     -0.00000
    361       5.0025     -0.00000
    362       5.0031     -0.00000
    363       5.0033     -0.00000
    364       5.0038     -0.00000
    365       5.0062     -0.00000
    366       5.0096     -0.00000
    367       5.1364     -0.00000
    368       5.1375     -0.00000
    369       5.1441     -0.00000
    370       5.1458     -0.00000
    371       5.1608     -0.00000
    372       5.1706     -0.00000
    373       5.3246     -0.00000
    374       5.3382     -0.00000
    375       5.3604     -0.00000
    376       5.3624     -0.00000
    377       5.3665     -0.00000
    378       5.3679     -0.00000
    379       5.4245     -0.00000
    380       5.4255     -0.00000
    381       5.4292     -0.00000
    382       5.4318     -0.00000
    383       5.6524     -0.00000
    384       5.6551     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.413  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.413  36.860  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
  0.000   0.000   0.000   4.255  -0.000   0.000   7.933  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.933  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001  -0.001   0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003   0.000   0.000   0.000  -0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.001  -0.003  -0.002   2.893   0.000   0.000  -0.648  -0.000
  0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23776.26737-33871.72358 24196.89993    51.26785   -58.98253   103.00680
  Hartree 30639.26604-24690.05010 29944.19815    34.77481   -50.75373    72.84843
  E(xc)   -2174.04181 -2177.45834 -2171.07012     0.05864    -0.03647     0.08506
  Local  -61838.15831 51053.15397-61480.22855   -84.18461   108.30301  -173.52742
  n-local  2964.90087  2971.65254  2983.41541     0.59431     0.35624     0.72548
  augment  -398.21485  -385.29215  -397.54694    -0.05587     0.07107    -0.08928
  Kinetic  6762.19450  6818.45866  6611.48728    -2.35612     0.82917    -3.07482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.4351838    -18.9079820    -50.4938361      0.0990118     -0.2132367     -0.0257546
  in kB       -2.4108648     -8.3869451    -22.3973679      0.0439183     -0.0945846     -0.0114239
  external PRESSURE =     -11.0650593 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.290E-01 0.273E+02 0.173E+01   0.301E-01 -.272E+02 -.179E+01   -.111E-02 -.347E-01 0.824E-01   -.486E-04 -.181E-03 -.109E-03
   -.188E-01 -.163E+02 0.173E+01   0.186E-01 0.162E+02 -.167E+01   0.476E-03 0.594E-01 -.807E-01   -.321E-04 0.232E-03 -.513E-04
   -.346E-01 0.272E+02 0.162E+01   0.311E-01 -.272E+02 -.158E+01   0.224E-02 -.511E-01 -.753E-01   -.168E-04 -.222E-03 0.803E-04
   -.155E-01 -.166E+02 0.823E+00   0.137E-01 0.166E+02 -.862E+00   0.992E-03 0.592E-01 0.708E-01   -.241E-04 0.193E-03 -.221E-03
   0.610E+00 -.150E+03 -.383E+02   -.613E+00 0.149E+03 0.395E+02   -.823E-02 0.140E+01 -.121E+01   0.163E-03 0.174E-02 0.117E-03
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   -.167E+02 -.474E+03 -.496E+02   0.411E+02 0.494E+03 0.559E+02   -.244E+02 -.202E+02 -.630E+01   0.142E-02 0.128E-02 0.773E-02
   -.237E+02 -.493E+03 0.838E+01   0.480E+02 0.513E+03 -.145E+02   -.243E+02 -.205E+02 0.614E+01   -.786E-03 0.539E-02 0.682E-02
   -.234E+02 -.527E+03 -.780E+02   0.477E+02 0.548E+03 0.840E+02   -.242E+02 -.205E+02 -.603E+01   0.290E-04 0.366E-02 -.211E-02
   -.263E+02 -.540E+03 0.603E+02   0.502E+02 0.561E+03 -.663E+02   -.239E+02 -.207E+02 0.601E+01   -.447E-03 0.488E-02 0.689E-02
   0.414E+02 0.893E+02 -.274E+02   -.467E+02 -.900E+02 0.321E+02   0.532E+01 0.696E+00 -.469E+01   0.398E-04 -.287E-03 -.131E-04
   0.423E+02 0.946E+02 0.316E+02   -.476E+02 -.953E+02 -.364E+02   0.535E+01 0.726E+00 0.479E+01   -.441E-03 -.352E-03 -.287E-03
   0.426E+02 0.878E+02 -.341E+02   -.481E+02 -.885E+02 0.389E+02   0.541E+01 0.771E+00 -.475E+01   -.262E-03 -.462E-03 0.269E-03
   0.415E+02 0.894E+02 0.362E+02   -.468E+02 -.901E+02 -.410E+02   0.531E+01 0.648E+00 0.479E+01   -.226E-03 -.303E-03 0.187E-04
   0.427E+02 0.947E+02 -.333E+02   -.481E+02 -.955E+02 0.380E+02   0.539E+01 0.790E+00 -.473E+01   0.395E-03 -.456E-03 -.346E-03
   0.421E+02 0.888E+02 0.294E+02   -.474E+02 -.896E+02 -.342E+02   0.535E+01 0.722E+00 0.477E+01   0.470E-03 -.459E-03 0.118E-03
   0.437E+02 0.937E+02 -.277E+02   -.491E+02 -.946E+02 0.325E+02   0.542E+01 0.921E+00 -.474E+01   -.577E-03 -.340E-03 0.557E-03
   0.422E+02 0.947E+02 0.310E+02   -.475E+02 -.955E+02 -.357E+02   0.531E+01 0.740E+00 0.475E+01   0.610E-03 -.318E-03 0.409E-03
   0.437E+02 0.900E+02 -.339E+02   -.491E+02 -.909E+02 0.387E+02   0.543E+01 0.851E+00 -.474E+01   0.196E-03 -.438E-03 -.269E-03
   0.425E+02 0.895E+02 0.345E+02   -.478E+02 -.903E+02 -.392E+02   0.534E+01 0.761E+00 0.467E+01   0.214E-03 -.117E-03 0.829E-04
   0.432E+02 0.957E+02 -.341E+02   -.487E+02 -.965E+02 0.388E+02   0.540E+01 0.827E+00 -.478E+01   -.214E-03 -.342E-03 0.250E-03
   0.434E+02 0.893E+02 0.284E+02   -.487E+02 -.901E+02 -.331E+02   0.539E+01 0.816E+00 0.470E+01   0.554E-03 -.367E-03 0.210E-03
   0.418E+02 -.916E+02 0.360E+02   -.471E+02 0.923E+02 -.407E+02   0.534E+01 -.722E+00 0.471E+01   0.263E-03 0.482E-03 0.970E-04
   0.413E+02 -.834E+02 -.296E+02   -.466E+02 0.842E+02 0.344E+02   0.535E+01 -.716E+00 -.479E+01   -.942E-04 0.378E-03 0.179E-03
   0.426E+02 -.810E+02 0.330E+02   -.481E+02 0.818E+02 -.377E+02   0.547E+01 -.819E+00 0.468E+01   0.212E-03 0.449E-03 0.181E-03
   0.422E+02 -.897E+02 -.378E+02   -.475E+02 0.905E+02 0.425E+02   0.540E+01 -.783E+00 -.471E+01   0.527E-03 0.499E-03 -.404E-03
   0.424E+02 -.893E+02 0.251E+02   -.478E+02 0.900E+02 -.298E+02   0.539E+01 -.737E+00 0.473E+01   0.210E-03 0.606E-03 -.637E-04
   0.420E+02 -.928E+02 -.291E+02   -.474E+02 0.935E+02 0.339E+02   0.534E+01 -.674E+00 -.476E+01   0.323E-03 0.433E-03 -.222E-03
   0.440E+02 -.952E+02 0.357E+02   -.495E+02 0.960E+02 -.404E+02   0.545E+01 -.915E+00 0.472E+01   0.835E-04 0.381E-03 0.698E-04
   0.440E+02 -.805E+02 -.284E+02   -.494E+02 0.812E+02 0.331E+02   0.537E+01 -.680E+00 -.471E+01   0.587E-03 0.221E-03 -.986E-04
   0.443E+02 -.856E+02 0.330E+02   -.498E+02 0.864E+02 -.378E+02   0.542E+01 -.883E+00 0.475E+01   -.507E-03 0.367E-03 -.617E-04
   0.437E+02 -.892E+02 -.381E+02   -.490E+02 0.900E+02 0.428E+02   0.537E+01 -.811E+00 -.470E+01   0.742E-03 0.499E-03 -.480E-03
   0.434E+02 -.913E+02 0.259E+02   -.488E+02 0.921E+02 -.306E+02   0.541E+01 -.782E+00 0.472E+01   -.199E-03 0.471E-03 -.254E-03
   0.428E+02 -.937E+02 -.277E+02   -.481E+02 0.945E+02 0.324E+02   0.535E+01 -.773E+00 -.469E+01   0.629E-03 0.392E-03 -.353E-03
   -.120E+02 -.417E+02 0.793E+01   0.133E+02 0.463E+02 -.108E+02   -.131E+01 -.457E+01 0.289E+01   0.109E-03 -.363E-03 -.339E-03
   0.596E+02 -.156E+02 -.400E+02   -.647E+02 0.162E+02 0.417E+02   0.511E+01 -.563E+00 -.169E+01   -.967E-04 -.648E-03 0.225E-04
   -.349E+02 -.106E+02 -.706E+02   0.380E+02 0.106E+02 0.749E+02   -.314E+01 0.592E-01 -.435E+01   0.224E-03 -.754E-03 -.189E-03
   -.323E+02 -.243E+02 -.680E+02   0.354E+02 0.235E+02 0.723E+02   -.311E+01 0.705E+00 -.431E+01   0.181E-03 0.640E-03 -.409E-03
   0.622E+02 -.283E+02 -.381E+02   -.673E+02 0.283E+02 0.398E+02   0.514E+01 -.268E-01 -.169E+01   0.260E-03 0.536E-03 -.638E-04
   -.256E+01 0.282E+01 0.131E+02   0.322E+01 -.728E+01 -.163E+02   -.661E+00 0.448E+01 0.322E+01   0.862E-04 0.759E-03 -.869E-05
   -.172E+02 -.376E+02 -.104E+02   0.192E+02 0.419E+02 0.132E+02   -.209E+01 -.430E+01 -.283E+01   -.160E-03 -.506E-03 0.464E-03
   -.197E+02 -.958E+01 0.755E+02   0.217E+02 0.989E+01 -.805E+02   -.199E+01 -.289E+00 0.499E+01   -.452E-04 -.524E-03 0.630E-03
   0.641E+02 -.136E+02 0.214E+02   -.694E+02 0.143E+02 -.217E+02   0.534E+01 -.700E+00 0.339E+00   0.306E-03 -.457E-03 0.383E-03
   0.665E+02 -.251E+02 0.239E+02   -.719E+02 0.251E+02 -.242E+02   0.538E+01 -.154E-01 0.358E+00   0.642E-03 0.474E-03 0.424E-03
   -.171E+02 -.239E+02 0.774E+02   0.190E+02 0.237E+02 -.824E+02   -.195E+01 0.213E+00 0.501E+01   -.920E-04 0.556E-03 0.854E-03
   -.871E+01 0.521E+01 -.407E+01   0.102E+02 -.990E+01 0.654E+01   -.150E+01 0.472E+01 -.251E+01   -.165E-03 0.760E-03 0.428E-03
   -.386E+02 -.266E+02 0.284E+01   0.404E+02 0.290E+02 -.291E+01   -.179E+01 -.244E+01 0.643E-01   -.162E-03 -.535E-03 0.492E-03
   -.344E+02 -.106E+02 0.534E+01   0.358E+02 0.793E+01 -.559E+01   -.144E+01 0.265E+01 0.240E+00   -.199E-03 0.619E-03 0.580E-03
   -.215E+02 -.986E+02 -.232E+02   0.247E+02 0.987E+02 0.146E+02   -.316E+01 -.916E-01 0.859E+01   0.687E-02 -.114E-02 0.643E-03
   -.283E+02 -.856E+02 0.316E+02   0.341E+02 0.850E+02 -.246E+02   -.589E+01 0.607E+00 -.702E+01   0.313E-02 -.221E-03 -.689E-02
   0.149E+02 -.110E+03 -.130E+03   -.154E+02 0.113E+03 0.132E+03   0.553E+00 -.276E+01 -.218E+01   0.120E-02 -.641E-02 -.113E-02
   0.331E+02 -.465E+02 -.118E+03   -.340E+02 0.437E+02 0.120E+03   0.947E+00 0.282E+01 -.197E+01   0.232E-02 0.485E-02 -.159E-02
   0.340E+02 -.102E+03 0.110E+03   -.350E+02 0.105E+03 -.112E+03   0.105E+01 -.296E+01 0.177E+01   -.246E-04 -.503E-02 0.227E-02
   0.512E+02 -.391E+02 0.123E+03   -.526E+02 0.365E+02 -.125E+03   0.140E+01 0.269E+01 0.195E+01   0.435E-03 0.489E-02 0.257E-02
 -----------------------------------------------------------------------------------------------
   0.456E+03 0.396E-01 -.171E+01   -.284E-12 0.303E-11 0.227E-12   -.456E+03 0.749E-01 0.181E+01   0.367E-01 0.263E-01 0.143E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.000286      0.003482      0.017414
      0.00000     12.39458      3.05075         0.000646      0.011063     -0.020087
      1.93346     10.46111      5.78509        -0.000874     -0.013446     -0.035609
      1.93346     12.39458      1.68358        -0.000443      0.017364      0.030496
      0.03651     18.23805      4.40679        -0.010307     -0.016607     -0.004302
      0.02940      4.62282      3.06444        -0.014309      0.004303     -0.007983
      1.97134     18.24605      5.79712        -0.037523     -0.013125     -0.015186
      1.96270      4.61170      1.67202        -0.019548      0.002856      0.018055
     -0.00835      6.59868      4.41026         0.021546     -0.024534     -0.033762
      0.00052     16.26054      3.06034         0.000781      0.027374      0.028235
      1.93113      6.58812      5.79407        -0.009632      0.025196      0.023708
      1.93565     16.26647      1.67176        -0.007403     -0.007137     -0.027485
      0.00000     14.32804      4.41792         0.001391     -0.042810      0.037531
      0.00000      8.52765      3.05075        -0.007082      0.074988     -0.044246
      1.93346     14.32804      5.78509         0.004531     -0.013609     -0.034778
      1.93346      8.52765      1.68358         0.001884      0.024239      0.033272
      0.00000     10.46111      9.88659        -0.001257     -0.012291      0.022725
      0.00000     12.39458      8.51942         0.000639      0.009220     -0.018964
      1.93346     10.46111     11.25376        -0.000003     -0.015555     -0.028222
      1.93346     12.39458      7.15225         0.000029      0.016431      0.032195
      0.03131     18.22760      9.88225        -0.011785      0.000784     -0.006809
      0.03702      4.61930      8.52459        -0.016660     -0.004414      0.000860
      1.96673     18.23741     11.26783        -0.026981     -0.004674     -0.016339
      1.97212      4.61206      7.13935        -0.017195      0.000409      0.003854
      0.00113      6.59234      9.87366         0.005403     -0.001575     -0.024068
     -0.00159     16.25949      8.52901         0.008443      0.007600      0.023451
      1.93440      6.58847     11.26507        -0.000822      0.008720      0.021831
      1.93565     16.26746      7.14272        -0.006944     -0.017010     -0.034066
      0.00000     14.32804      9.88659        -0.001731     -0.061456      0.043041
      0.00000      8.52765      8.51942         0.006489      0.043843     -0.044235
      1.93346     14.32804     11.25376         0.001315     -0.037707     -0.037040
      1.93346      8.52765      7.15225         0.003300      0.022372      0.029615
      0.00000     10.46111     15.35526         0.000221     -0.010168      0.032043
      0.00000     12.39458     13.98809         0.000298      0.016607     -0.028594
      1.93346     10.46111      0.31642        -0.002282     -0.004914     -0.036661
      1.93346     12.39458     12.62092        -0.000629      0.010600      0.036162
      0.03754     18.23848     15.34976        -0.014141     -0.015192      0.018347
      0.03199      4.62515     13.98957        -0.007476     -0.003849      0.001304
      1.97511     18.24584      0.32865        -0.033944     -0.033760     -0.028938
      1.96939      4.60996     12.60731        -0.006473      0.031468      0.022602
     -0.00256      6.59217     15.34519         0.015216      0.011544     -0.019075
     -0.00061     16.26437     14.00140         0.007427     -0.006265      0.017025
      1.93314      6.58882      0.32674        -0.004726      0.016582      0.042310
      1.93466     16.26288     12.61236        -0.006778     -0.009961     -0.017114
      0.00000     14.32804     15.35526        -0.000746     -0.044747      0.054192
      0.00000      8.52765     13.98809        -0.002831      0.047564     -0.036572
      1.93346     14.32804      0.31642         0.004019     -0.017264     -0.051672
      1.93346      8.52765     12.62092         0.000582      0.015419      0.050396
      3.86693     10.46111      4.41792        -0.000402     -0.003962      0.033557
      3.86693     12.39458      3.05075         0.000671      0.014527     -0.033474
      5.80039     10.46111      5.78509         0.001444     -0.010836     -0.031948
      5.80039     12.39458      1.68358         0.001203      0.017099      0.030662
      3.90277     18.24180      4.40408        -0.012550      0.003786      0.015900
      3.89669      4.60586      3.06209        -0.011347     -0.001953     -0.026390
      5.83306     18.24114      5.79198         0.002322     -0.005754      0.013036
      5.82985      4.60629      1.67208         0.003981      0.033270      0.017465
      3.86246      6.58502      4.40256        -0.004155      0.033752     -0.020228
      3.86717     16.26676      3.06201        -0.002994     -0.032944      0.016891
      5.79105      6.59152      5.79750         0.024652      0.021494      0.009262
      5.79898     16.26663      1.67150         0.017723     -0.012871     -0.020060
      3.86693     14.32804      4.41792         0.000132     -0.015094      0.034864
      3.86693      8.52765      3.05075        -0.002666      0.020197     -0.041813
      5.80039     14.32804      5.78509        -0.005989     -0.038115     -0.047018
      5.80039      8.52765      1.68358        -0.002210      0.027495      0.036475
      3.86693     10.46111      9.88659        -0.000755     -0.014891      0.031398
      3.86693     12.39458      8.51942         0.000241      0.014903     -0.029661
      5.80039     10.46111     11.25376         0.000533     -0.012093     -0.023882
      5.80039     12.39458      7.15225         0.001606      0.016062      0.030080
      3.89818     18.24443      9.87808        -0.003149     -0.013800      0.007658
      3.90313      4.61705      8.53070        -0.015360      0.001062     -0.015609
      5.83109     18.23988     11.26822        -0.010590     -0.016650     -0.015382
      5.83185      4.61849      7.14133        -0.001167      0.013421      0.003622
      3.86577      6.59159      9.87465         0.001184      0.011136     -0.027384
      3.86862     16.26839      8.53325        -0.010461     -0.025920      0.019410
      5.79948      6.59621     11.25973         0.008210     -0.010572      0.025785
      5.79872     16.26573      7.13887         0.013996     -0.005515     -0.009737
      3.86693     14.32804      9.88659         0.002131     -0.021222      0.040555
      3.86693      8.52765      8.51942        -0.003726      0.041861     -0.044285
      5.80039     14.32804     11.25376        -0.002023     -0.035039     -0.034977
      5.80039      8.52765      7.15225        -0.014975      0.052093      0.045752
      3.86693     10.46111     15.35526         0.001317     -0.013161      0.038768
      3.86693     12.39458     13.98809         0.000466      0.018203     -0.034712
      5.80039     10.46111      0.31642         0.000306     -0.006071     -0.038463
      5.80039     12.39458     12.62092         0.001514      0.012315      0.035133
      3.90432     18.24335     15.34212        -0.004070     -0.028885      0.031194
      3.90194      4.61583     13.99642        -0.007116      0.007385     -0.015598
      5.83598     18.24495      0.32885        -0.021483     -0.046590     -0.031019
      5.83289      4.62261     12.60339        -0.004690      0.005516      0.019922
      3.86609      6.58878     15.34488         0.005112      0.021900     -0.028808
      3.86683     16.26462     14.00178         0.004161     -0.009428      0.021271
      5.79819      6.58723      0.32969         0.003017      0.008399      0.030666
      5.79842     16.26384     12.61188         0.012981     -0.004491     -0.016644
      3.86693     14.32804     15.35526        -0.000881     -0.044064      0.060186
      3.86693      8.52765     13.98809        -0.002155      0.024946     -0.036626
      5.80039     14.32804      0.31642        -0.003459     -0.019058     -0.050734
      5.80039      8.52765     12.62092        -0.000236      0.044631      0.054683
      7.34233     24.93355      8.61161        -0.044365      0.019599      0.067720
      0.10800      3.34205      4.16722         0.010004     -0.053085     -0.019129
      2.03590      3.31731      0.58522         0.041785     -0.040575      0.012393
      0.11417      3.32365      9.61062         0.025772     -0.038526     -0.024933
      2.04855      3.30857      6.06280         0.010284     -0.009364      0.003600
      0.10532      3.32729     15.07159         0.005589     -0.068866      0.008923
      2.04863      3.30924     11.52966        -0.014665     -0.036333     -0.025622
      3.98256      3.30795      4.14627         0.010033     -0.041802     -0.057402
      5.90925      3.31290      0.58498        -0.000351     -0.037666      0.002558
      3.98491      3.31306      9.60607        -0.010887     -0.041181      0.002727
      5.89856      3.32762      6.05022         0.024140     -0.041484      0.033549
      3.98846      3.31459     15.07653        -0.010973     -0.040152      0.001380
      5.91296      3.32167     11.52475        -0.019396     -0.038388     -0.006380
      0.10727     19.52612      3.31141         0.017248      0.035078      0.013761
      2.04460     19.54575      6.87746         0.006271      0.026615      0.010990
      0.10573     19.52091      8.79371         0.005426      0.067677      0.011915
      2.03879     19.53668     12.34910         0.001234      0.037934     -0.001435
      0.10396     19.53398     14.26497         0.027102      0.055096     -0.005573
      2.04711     19.54624      1.40691         0.003526      0.031336      0.019507
      3.98737     19.54324      3.32461        -0.009450      0.048309      0.026556
      5.89454     19.53867      6.87689         0.019333      0.021610     -0.007847
      3.97876     19.54548      8.79783         0.014673      0.026092      0.036105
      5.91137     19.54131     12.34702        -0.011015      0.038904     -0.000140
      3.97866     19.53901     14.25728         0.005984      0.050387      0.004375
      5.90486     19.54262      1.41055         0.006535      0.043273     -0.001292
      7.07918      3.27435      4.81772         0.005094     -0.018407     -0.011854
      1.28042      3.24675     -0.06947        -0.017022      0.008345     -0.007555
      7.08694      3.24683     10.25735        -0.015953      0.006434      0.022095
      1.29427      3.24844      5.40387        -0.033384     -0.007118      0.007709
      7.07715      3.24767     15.71800         0.020505      0.004645      0.007290
      1.29139      3.23903     10.87590         0.000265     -0.001308      0.008294
      3.22186      3.21085      4.78961        -0.035005      0.045538      0.020816
      5.15209      3.23970     -0.06995         0.016751      0.011379      0.018353
      3.22246      3.22552     10.24960         0.004041      0.017281      0.009209
      5.13395      3.25118      5.40350         0.043227      0.008713     -0.003257
      3.23055      3.23025     15.72599        -0.028626      0.019271     -0.010036
      5.14934      3.23812     10.87966         0.035093      0.017177      0.002839
      7.07922     19.59695      2.66151         0.009932      0.006762      0.012334
      1.28878     19.61478      7.53258        -0.023092     -0.006179     -0.020579
      7.07073     19.60446      8.15719         0.021035     -0.006710     -0.030972
      1.27510     19.61536     12.99401         0.014004     -0.012521      0.004706
      7.07553     19.60621     13.61812         0.002683      0.001460     -0.015148
      1.28909     19.60998      2.06102        -0.011518      0.007930     -0.005099
      3.22326     19.63967      2.68494        -0.014249     -0.040179     -0.015254
      5.13084     19.60348      7.52449         0.037713      0.007197      0.003266
      3.21810     19.63719      8.15309        -0.023485     -0.031366     -0.009237
      5.14843     19.62416     12.99332         0.018796     -0.021692     -0.009661
      3.21517     19.61759     13.61263        -0.009896     -0.012973     -0.010571
      5.14135     19.62049      2.05767         0.039908     -0.020083     -0.001600
      6.75228     27.01867     10.42302         0.001172     -0.018438      0.026674
      5.44577     26.23295     11.35443        -0.003088      0.021927     -0.027607
      7.13811     26.10520     11.90950        -0.037025      0.015649     -0.012325
      6.96576     23.56428     11.81385        -0.037226     -0.010519     -0.008227
      5.27297     23.71557     11.26609        -0.008913     -0.020387     -0.028605
      6.45766     22.82585     10.26823         0.003669      0.022040      0.037496
      6.45871     27.15407      7.11384        -0.027306     -0.030294     -0.044433
      6.44860     26.36387      5.51088        -0.030001      0.015818      0.013550
      4.94454     26.44880      6.47123         0.026119      0.016008      0.029237
      4.77790     23.89662      6.38538         0.038903     -0.021931      0.027480
      6.28402     23.85116      5.42503        -0.032412     -0.009927      0.014964
      6.18613     22.95976      6.96980        -0.023277      0.030005     -0.041633
      0.47443     26.15146      8.58223         0.008944      0.001228     -0.003389
      0.29699     23.61306      8.49333         0.021321     -0.016448     -0.007578
      6.67045     24.92266     10.20969         0.043751      0.013064     -0.019749
      6.39120     25.04808      7.17178        -0.015076      0.016200     -0.077742
      6.49159     26.12378     11.00800         0.033802     -0.054052     -0.037850
      6.32423     23.70345     10.91939         0.041619      0.018825     -0.030264
      6.04172     26.31089      6.54088         0.038636     -0.057242      0.056568
      5.88404     23.88740      6.45863         0.011522      0.035963      0.042443
 -----------------------------------------------------------------------------------
    total drift:                               -0.054878      0.140768      0.111708


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7412135535 eV

  energy  without entropy=     -902.8315522619  energy(sigma->0) =     -902.77132646
 
 d Force = 0.3579410E-02[ 0.281E-02, 0.435E-02]  d Energy = 0.3568678E-02 0.107E-04
 d Force = 0.1050702E+01[ 0.108E+01, 0.102E+01]  d Ewald  = 0.1050701E+01 0.459E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.003569  1 .order   -0.003579   -0.004346   -0.002813
  (g-gl).g = 0.160E-01      g.g   = 0.167E-01  gl.gl    = 0.121E-01
 g(Force)  = 0.167E-01   g(Stress)= 0.000E+00 ortho     =-0.505E-05
 gamma     =   1.32158
 trial     =   0.26102
 opt step  =   0.74025  (harmonic =   0.74025) maximal distance =0.02472674
 next E    =  -902.743807   (d E  =  -0.00616)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  113(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.7236461E-03  (-0.2000160E+00)
 number of electron     596.0000084 magnetization 
 augmentation part       -4.7147208 magnetization 

  free energy =  -0.902740488912E+03  energy without entropy=  -0.902828766145E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  113(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3601449E-02  (-0.4057504E-02)
 number of electron     596.0000084 magnetization 
 augmentation part       -4.7095304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0839
  1.0839

  free energy =  -0.902744090360E+03  energy without entropy=  -0.902837333818E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  113(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.1013834E-03  (-0.1831017E-03)
 number of electron     596.0000084 magnetization 
 augmentation part       -4.7154343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9969
  1.4486  0.5453

  free energy =  -0.902744191744E+03  energy without entropy=  -0.902827622010E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  113(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2346162E-03  (-0.1654835E-03)
 number of electron     596.0000084 magnetization 
 augmentation part       -4.7105786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2309
  2.4032  0.9509  0.3387

  free energy =  -0.902743957127E+03  energy without entropy=  -0.902838569243E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  113(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1912976E-03  (-0.4937822E-04)
 number of electron     596.0000084 magnetization 
 augmentation part       -4.7117855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2119
  2.4143  1.0438  1.0438  0.3457

  free energy =  -0.902743765830E+03  energy without entropy=  -0.902834585516E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  113(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8721836E-06  (-0.1535603E-04)
 number of electron     596.0000084 magnetization 
 augmentation part       -4.7132753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1970
  2.4618  1.2389  1.2389  0.3466  0.6988

  free energy =  -0.902743766702E+03  energy without entropy=  -0.902833793730E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  113(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.2196539E-05  (-0.4559822E-05)
 number of electron     596.0000084 magnetization 
 augmentation part       -4.7132753 magnetization 

  free energy =  -0.902743768899E+03  energy without entropy=  -0.902833873725E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6337       2 -87.6350       3 -87.6378       4 -87.6387       5 -88.0156
       6 -88.0125       7 -88.0243       8 -88.0247       9 -87.6175      10 -87.6195
      11 -87.6247      12 -87.6231      13 -87.6435      14 -87.6407      15 -87.6485
      16 -87.6483      17 -87.6372      18 -87.6361      19 -87.6390      20 -87.6386
      21 -88.0125      22 -88.0183      23 -88.0219      24 -88.0167      25 -87.6245
      26 -87.6203      27 -87.6272      28 -87.6281      29 -87.6439      30 -87.6457
      31 -87.6483      32 -87.6471      33 -87.6369      34 -87.6365      35 -87.6390
      36 -87.6382      37 -88.0137      38 -88.0120      39 -88.0178      40 -88.0232
      41 -87.6249      42 -87.6251      43 -87.6276      44 -87.6246      45 -87.6446
      46 -87.6470      47 -87.6460      48 -87.6504      49 -87.6405      50 -87.6401
      51 -87.6371      52 -87.6385      53 -88.0228      54 -88.0352      55 -88.0131
      56 -88.0233      57 -87.6293      58 -87.6226      59 -87.6201      60 -87.6227
      61 -87.6483      62 -87.6504      63 -87.6465      64 -87.6482      65 -87.6385
      66 -87.6399      67 -87.6372      68 -87.6375      69 -88.0310      70 -88.0215
      71 -88.0221      72 -88.0174      73 -87.6235      74 -87.6273      75 -87.6215
      76 -87.6242      77 -87.6497      78 -87.6448      79 -87.6482      80 -87.6454
      81 -87.6392      82 -87.6379      83 -87.6386      84 -87.6369      85 -88.0226
      86 -88.0296      87 -88.0200      88 -88.0165      89 -87.6271      90 -87.6226
      91 -87.6280      92 -87.6246      93 -87.6440      94 -87.6499      95 -87.6467
      96 -87.6482      97 -86.2344      98 -74.8020      99 -74.8116     100 -74.8113
     101 -74.8068     102 -74.8148     103 -74.8224     104 -74.8527     105 -74.8149
     106 -74.8307     107 -74.8259     108 -74.8409     109 -74.8255     110 -74.7966
     111 -74.8093     112 -74.8149     113 -74.8195     114 -74.8069     115 -74.8082
     116 -74.8375     117 -74.8062     118 -74.8360     119 -74.8237     120 -74.8226
     121 -74.8253     122 -38.1349     123 -38.1917     124 -38.1896     125 -38.1613
     126 -38.2055     127 -38.2203     128 -38.2235     129 -38.2076     130 -38.2344
     131 -38.1694     132 -38.2332     133 -38.2244     134 -38.1613     135 -38.1942
     136 -38.2073     137 -38.2143     138 -38.2007     139 -38.1944     140 -38.2392
     141 -38.1897     142 -38.2194     143 -38.2181     144 -38.2090     145 -38.2085
     146 -34.9883     147 -34.7267     148 -34.7099     149 -34.7029     150 -34.7219
     151 -34.9834     152 -34.9855     153 -34.6973     154 -34.7055     155 -34.6999
     156 -34.6864     157 -34.9752     158 -33.4708     159 -33.4738     160 -66.0194
     161 -66.0083     162 -52.1217     163 -52.1154     164 -52.1083     165 -52.1006
 
 
 
 E-fermi :   2.2547     XC(G=0):  -6.8048     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5163      2.00000
      2     -19.5118      2.00000
      3     -19.4891      2.00000
      4     -19.4856      2.00000
      5     -19.4828      2.00000
      6     -19.4761      2.00000
      7     -19.0293      2.00000
      8     -19.0275      2.00000
      9     -19.0233      2.00000
     10     -19.0221      2.00000
     11     -19.0219      2.00000
     12     -19.0213      2.00000
     13     -19.0181      2.00000
     14     -19.0173      2.00000
     15     -19.0128      2.00000
     16     -19.0112      2.00000
     17     -19.0087      2.00000
     18     -19.0033      2.00000
     19     -18.6061      2.00000
     20     -18.6007      2.00000
     21     -18.5965      2.00000
     22     -18.5942      2.00000
     23     -18.5579      2.00000
     24     -18.5559      2.00000
     25     -15.4129      2.00000
     26     -15.1899      2.00000
     27     -10.5063      2.00000
     28     -10.4525      2.00000
     29     -10.2383      2.00000
     30      -9.9104      2.00000
     31      -9.7688      2.00000
     32      -9.7682      2.00000
     33      -9.4610      2.00000
     34      -9.4595      2.00000
     35      -9.4439      2.00000
     36      -9.0392      2.00000
     37      -9.0374      2.00000
     38      -8.9265      2.00000
     39      -8.7465      2.00000
     40      -8.6175      2.00000
     41      -8.6157      2.00000
     42      -8.3987      2.00000
     43      -8.3982      2.00000
     44      -8.3563      2.00000
     45      -8.2904      2.00000
     46      -8.2893      2.00000
     47      -8.2631      2.00000
     48      -8.2615      2.00000
     49      -8.1293      2.00000
     50      -8.1279      2.00000
     51      -8.1265      2.00000
     52      -8.1227      2.00000
     53      -8.1080      2.00000
     54      -8.1071      2.00000
     55      -8.0973      2.00000
     56      -8.0514      2.00000
     57      -8.0474      2.00000
     58      -8.0358      2.00000
     59      -8.0347      2.00000
     60      -8.0312      2.00000
     61      -8.0280      2.00000
     62      -8.0237      2.00000
     63      -8.0218      2.00000
     64      -7.8190      2.00000
     65      -7.8179      2.00000
     66      -7.8167      2.00000
     67      -7.8140      2.00000
     68      -7.7959      2.00000
     69      -7.7893      2.00000
     70      -7.6854      2.00000
     71      -7.4416      2.00000
     72      -7.4381      2.00000
     73      -7.4024      2.00000
     74      -7.4020      2.00000
     75      -7.4009      2.00000
     76      -7.3995      2.00000
     77      -7.2116      2.00000
     78      -7.2052      2.00000
     79      -7.1989      2.00000
     80      -7.1937      2.00000
     81      -7.0138      2.00000
     82      -7.0125      2.00000
     83      -6.9751      2.00000
     84      -6.8869      2.00000
     85      -6.8857      2.00000
     86      -6.7818      2.00000
     87      -6.7815      2.00000
     88      -6.7800      2.00000
     89      -6.7797      2.00000
     90      -6.4437      2.00000
     91      -6.1892      2.00000
     92      -6.1842      2.00000
     93      -6.1719      2.00000
     94      -6.1639      2.00000
     95      -6.1257      2.00000
     96      -6.1104      2.00000
     97      -6.1017      2.00000
     98      -6.0511      2.00000
     99      -6.0500      2.00000
    100      -6.0471      2.00000
    101      -6.0460      2.00000
    102      -6.0442      2.00000
    103      -5.6872      2.00000
    104      -5.4780      2.00000
    105      -5.4710      2.00000
    106      -5.4330      2.00000
    107      -5.4258      2.00000
    108      -5.3846      2.00000
    109      -5.3832      2.00000
    110      -5.3810      2.00000
    111      -5.3804      2.00000
    112      -5.1159      2.00000
    113      -5.1156      2.00000
    114      -5.1153      2.00000
    115      -5.1151      2.00000
    116      -5.0822      2.00000
    117      -5.0106      2.00000
    118      -5.0099      2.00000
    119      -4.8629      2.00000
    120      -4.8597      2.00000
    121      -4.8567      2.00000
    122      -4.8552      2.00000
    123      -4.6906      2.00000
    124      -4.6896      2.00000
    125      -4.6862      2.00000
    126      -4.6815      2.00000
    127      -4.6640      2.00000
    128      -4.6613      2.00000
    129      -4.6603      2.00000
    130      -4.6566      2.00000
    131      -4.6525      2.00000
    132      -4.5116      2.00000
    133      -4.3918      2.00000
    134      -4.3880      2.00000
    135      -4.3424      2.00000
    136      -4.3408      2.00000
    137      -4.2615      2.00000
    138      -4.1540      2.00000
    139      -4.1482      2.00000
    140      -4.0810      2.00000
    141      -4.0801      2.00000
    142      -4.0589      2.00000
    143      -4.0065      2.00000
    144      -3.9735      2.00000
    145      -3.8802      2.00000
    146      -3.7309      2.00000
    147      -3.7289      2.00000
    148      -3.5921      2.00000
    149      -3.5900      2.00000
    150      -3.4127      2.00000
    151      -3.4079      2.00000
    152      -3.4028      2.00000
    153      -3.3967      2.00000
    154      -3.3933      2.00000
    155      -3.3924      2.00000
    156      -3.3901      2.00000
    157      -3.3672      2.00000
    158      -3.3534      2.00000
    159      -3.3500      2.00000
    160      -3.3485      2.00000
    161      -3.3464      2.00000
    162      -3.3271      2.00000
    163      -3.0929      2.00000
    164      -3.0923      2.00000
    165      -3.0430      2.00000
    166      -2.9205      2.00000
    167      -2.9178      2.00000
    168      -2.8447      2.00000
    169      -2.8389      2.00000
    170      -2.8377      2.00000
    171      -2.8329      2.00000
    172      -2.6819      2.00000
    173      -2.6790      2.00000
    174      -2.6743      2.00000
    175      -2.6716      2.00000
    176      -2.6434      2.00000
    177      -2.5715      2.00000
    178      -2.5225      2.00000
    179      -2.5043      2.00000
    180      -2.5019      2.00000
    181      -2.4486      2.00000
    182      -2.4430      2.00000
    183      -2.4397      2.00000
    184      -2.4345      2.00000
    185      -2.4327      2.00000
    186      -2.4282      2.00000
    187      -2.4267      2.00000
    188      -2.4242      2.00000
    189      -2.4216      2.00000
    190      -2.4046      2.00000
    191      -2.3784      2.00000
    192      -2.3315      2.00000
    193      -2.3277      2.00000
    194      -2.3252      2.00000
    195      -2.3223      2.00000
    196      -2.3062      2.00000
    197      -2.1074      2.00000
    198      -2.1059      2.00000
    199      -2.0857      2.00000
    200      -2.0854      2.00000
    201      -2.0514      2.00000
    202      -2.0449      2.00000
    203      -1.9694      2.00000
    204      -1.9683      2.00000
    205      -1.9676      2.00000
    206      -1.9672      2.00000
    207      -1.9162      2.00000
    208      -1.8611      2.00000
    209      -1.8610      2.00000
    210      -1.8593      2.00000
    211      -1.8583      2.00000
    212      -1.7760      2.00000
    213      -1.7756      2.00000
    214      -1.6675      2.00000
    215      -1.6646      2.00000
    216      -1.6336      2.00000
    217      -1.5964      2.00000
    218      -1.4914      2.00000
    219      -1.4551      2.00000
    220      -1.4544      2.00000
    221      -1.3513      2.00000
    222      -1.2883      2.00000
    223      -1.2873      2.00000
    224      -1.2854      2.00000
    225      -1.2537      2.00000
    226      -1.2532      2.00000
    227      -1.2192      2.00000
    228      -1.1013      2.00000
    229      -1.1006      2.00000
    230      -1.0997      2.00000
    231      -1.0990      2.00000
    232      -1.0678      2.00000
    233      -1.0667      2.00000
    234      -1.0484      2.00000
    235      -1.0464      2.00000
    236      -1.0455      2.00000
    237      -1.0442      2.00000
    238      -0.9174      2.00000
    239      -0.9154      2.00000
    240      -0.9029      2.00000
    241      -0.9002      2.00000
    242      -0.8872      2.00000
    243      -0.8867      2.00000
    244      -0.8010      2.00000
    245      -0.8006      2.00000
    246      -0.5998      2.00000
    247      -0.5968      2.00000
    248      -0.5126      2.00000
    249      -0.5120      2.00000
    250      -0.4637      2.00000
    251      -0.4628      2.00000
    252      -0.4489      2.00000
    253      -0.4477      2.00000
    254      -0.4470      2.00000
    255      -0.4461      2.00000
    256      -0.4407      2.00000
    257      -0.3480      2.00000
    258      -0.3447      2.00000
    259      -0.2957      2.00000
    260      -0.2939      2.00000
    261      -0.2380      2.00000
    262      -0.2364      2.00000
    263      -0.2361      2.00000
    264      -0.2340      2.00000
    265      -0.1122      2.00000
    266      -0.1116      2.00000
    267      -0.0231      2.00000
    268       0.0220      2.00000
    269       0.0251      2.00000
    270       0.0775      2.00000
    271       0.1174      2.00000
    272       0.1187      2.00000
    273       0.1201      2.00000
    274       0.1209      2.00000
    275       0.1632      2.00000
    276       0.1638      2.00000
    277       0.2604      2.00000
    278       0.2617      2.00000
    279       0.3549      2.00000
    280       0.3550      2.00000
    281       0.4254      2.00000
    282       0.4262      2.00000
    283       0.5001      2.00000
    284       0.5005      2.00000
    285       0.5097      2.00000
    286       0.5105      2.00000
    287       0.5755      2.00000
    288       0.6960      2.00000
    289       0.7772      2.00000
    290       0.7791      2.00000
    291       0.7899      2.00000
    292       0.7911      2.00000
    293       0.8959      2.00000
    294       1.0093      2.00000
    295       1.2976      2.00000
    296       1.4307      2.00000
    297       1.6706      2.00029
    298       2.0842      2.00466
    299       2.3129      0.53004
    300       2.4485     -0.04324
    301       2.4500     -0.04503
    302       2.5345     -0.06361
    303       2.5348     -0.06352
    304       2.5361     -0.06302
    305       2.5365     -0.06287
    306       2.5879     -0.04012
    307       2.8174     -0.00051
    308       2.8913     -0.00006
    309       2.8924     -0.00006
    310       3.0006     -0.00000
    311       3.0997     -0.00000
    312       3.1007     -0.00000
    313       3.1932     -0.00000
    314       3.1964     -0.00000
    315       3.2087     -0.00000
    316       3.2100     -0.00000
    317       3.2861     -0.00000
    318       3.2869     -0.00000
    319       3.2871     -0.00000
    320       3.2893     -0.00000
    321       3.2907     -0.00000
    322       3.3515     -0.00000
    323       3.3555     -0.00000
    324       3.3773     -0.00000
    325       3.3777     -0.00000
    326       3.4135     -0.00000
    327       3.4145     -0.00000
    328       3.4845     -0.00000
    329       3.4872     -0.00000
    330       3.4889     -0.00000
    331       3.4894     -0.00000
    332       3.4895     -0.00000
    333       3.4925     -0.00000
    334       3.5629     -0.00000
    335       3.5643     -0.00000
    336       3.5649     -0.00000
    337       3.5663     -0.00000
    338       3.6377     -0.00000
    339       3.6383     -0.00000
    340       3.6427     -0.00000
    341       3.6445     -0.00000
    342       3.8927     -0.00000
    343       3.8943     -0.00000
    344       4.0132     -0.00000
    345       4.0434     -0.00000
    346       4.0444     -0.00000
    347       4.0460     -0.00000
    348       4.0471     -0.00000
    349       4.1314     -0.00000
    350       4.1344     -0.00000
    351       4.1397     -0.00000
    352       4.1439     -0.00000
    353       4.1468     -0.00000
    354       4.1716     -0.00000
    355       4.3660     -0.00000
    356       4.3675     -0.00000
    357       4.3689     -0.00000
    358       4.3704     -0.00000
    359       4.3742     -0.00000
    360       4.3931     -0.00000
    361       4.4259     -0.00000
    362       4.4296     -0.00000
    363       4.4664     -0.00000
    364       4.4700     -0.00000
    365       4.5377     -0.00000
    366       4.6013     -0.00000
    367       4.7341     -0.00000
    368       4.7344     -0.00000
    369       4.7604     -0.00000
    370       4.7655     -0.00000
    371       4.8159     -0.00000
    372       4.8371     -0.00000
    373       4.8386     -0.00000
    374       4.9247     -0.00000
    375       4.9504     -0.00000
    376       4.9510     -0.00000
    377       4.9532     -0.00000
    378       4.9559     -0.00000
    379       4.9874     -0.00000
    380       4.9888     -0.00000
    381       5.0598     -0.00000
    382       5.0608     -0.00000
    383       5.0834     -0.00000
    384       5.0847     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3808      2.00000
      2     -19.3749      2.00000
      3     -19.3594      2.00000
      4     -19.3591      2.00000
      5     -19.3580      2.00000
      6     -19.3540      2.00000
      7     -19.3512      2.00000
      8     -19.3454      2.00000
      9     -19.3371      2.00000
     10     -19.3357      2.00000
     11     -19.3339      2.00000
     12     -19.3281      2.00000
     13     -18.7278      2.00000
     14     -18.7237      2.00000
     15     -18.7213      2.00000
     16     -18.7178      2.00000
     17     -18.7135      2.00000
     18     -18.7123      2.00000
     19     -18.7047      2.00000
     20     -18.7028      2.00000
     21     -18.6971      2.00000
     22     -18.6928      2.00000
     23     -18.6786      2.00000
     24     -18.6742      2.00000
     25     -15.4129      2.00000
     26     -15.1898      2.00000
     27     -10.5063      2.00000
     28     -10.4525      2.00000
     29      -9.7117      2.00000
     30      -9.7097      2.00000
     31      -9.3972      2.00000
     32      -9.3912      2.00000
     33      -9.2717      2.00000
     34      -9.2706      2.00000
     35      -9.2693      2.00000
     36      -9.2688      2.00000
     37      -8.9943      2.00000
     38      -8.9913      2.00000
     39      -8.9868      2.00000
     40      -8.9862      2.00000
     41      -8.9614      2.00000
     42      -8.9496      2.00000
     43      -8.7467      2.00000
     44      -8.6412      2.00000
     45      -8.6360      2.00000
     46      -8.6292      2.00000
     47      -8.6273      2.00000
     48      -8.4840      2.00000
     49      -8.4711      2.00000
     50      -8.2879      2.00000
     51      -8.2847      2.00000
     52      -8.2789      2.00000
     53      -8.2773      2.00000
     54      -8.0973      2.00000
     55      -8.0164      2.00000
     56      -8.0162      2.00000
     57      -8.0140      2.00000
     58      -8.0130      2.00000
     59      -7.9696      2.00000
     60      -7.9672      2.00000
     61      -7.9629      2.00000
     62      -7.9615      2.00000
     63      -7.9367      2.00000
     64      -7.9251      2.00000
     65      -7.6916      2.00000
     66      -7.6913      2.00000
     67      -7.6882      2.00000
     68      -7.6871      2.00000
     69      -7.6577      2.00000
     70      -7.6534      2.00000
     71      -7.6492      2.00000
     72      -7.6485      2.00000
     73      -7.2964      2.00000
     74      -7.2899      2.00000
     75      -7.2802      2.00000
     76      -7.2797      2.00000
     77      -7.2641      2.00000
     78      -7.2534      2.00000
     79      -7.2425      2.00000
     80      -7.2400      2.00000
     81      -7.2391      2.00000
     82      -7.2320      2.00000
     83      -7.2296      2.00000
     84      -7.2255      2.00000
     85      -7.2248      2.00000
     86      -7.2205      2.00000
     87      -6.5362      2.00000
     88      -6.5349      2.00000
     89      -6.5245      2.00000
     90      -6.5170      2.00000
     91      -6.1064      2.00000
     92      -6.0995      2.00000
     93      -6.0983      2.00000
     94      -6.0964      2.00000
     95      -6.0942      2.00000
     96      -6.0924      2.00000
     97      -6.0438      2.00000
     98      -6.0134      2.00000
     99      -6.0064      2.00000
    100      -6.0043      2.00000
    101      -6.0011      2.00000
    102      -5.9168      2.00000
    103      -5.9137      2.00000
    104      -5.4790      2.00000
    105      -5.4781      2.00000
    106      -5.3332      2.00000
    107      -5.3238      2.00000
    108      -5.3227      2.00000
    109      -5.3133      2.00000
    110      -4.9888      2.00000
    111      -4.9880      2.00000
    112      -4.9860      2.00000
    113      -4.9856      2.00000
    114      -4.8463      2.00000
    115      -4.8434      2.00000
    116      -4.8027      2.00000
    117      -4.8007      2.00000
    118      -4.8000      2.00000
    119      -4.7995      2.00000
    120      -4.6632      2.00000
    121      -4.5456      2.00000
    122      -4.5447      2.00000
    123      -4.5431      2.00000
    124      -4.5421      2.00000
    125      -4.3303      2.00000
    126      -4.3297      2.00000
    127      -4.3274      2.00000
    128      -4.3248      2.00000
    129      -4.2816      2.00000
    130      -4.2795      2.00000
    131      -4.2620      2.00000
    132      -4.2399      2.00000
    133      -4.2374      2.00000
    134      -4.2331      2.00000
    135      -4.2313      2.00000
    136      -4.0620      2.00000
    137      -3.9736      2.00000
    138      -3.9277      2.00000
    139      -3.9248      2.00000
    140      -3.9241      2.00000
    141      -3.9205      2.00000
    142      -3.8812      2.00000
    143      -3.6376      2.00000
    144      -3.6331      2.00000
    145      -3.5601      2.00000
    146      -3.5580      2.00000
    147      -3.5539      2.00000
    148      -3.5503      2.00000
    149      -3.2946      2.00000
    150      -3.2916      2.00000
    151      -3.2882      2.00000
    152      -3.2876      2.00000
    153      -3.2124      2.00000
    154      -3.2012      2.00000
    155      -3.1910      2.00000
    156      -3.1794      2.00000
    157      -3.0927      2.00000
    158      -3.0900      2.00000
    159      -3.0893      2.00000
    160      -3.0877      2.00000
    161      -3.0377      2.00000
    162      -2.9979      2.00000
    163      -2.9970      2.00000
    164      -2.9917      2.00000
    165      -2.9901      2.00000
    166      -2.9554      2.00000
    167      -2.9540      2.00000
    168      -2.9469      2.00000
    169      -2.9463      2.00000
    170      -2.8948      2.00000
    171      -2.8931      2.00000
    172      -2.8911      2.00000
    173      -2.8904      2.00000
    174      -2.8672      2.00000
    175      -2.8642      2.00000
    176      -2.7695      2.00000
    177      -2.7585      2.00000
    178      -2.7397      2.00000
    179      -2.7273      2.00000
    180      -2.6094      2.00000
    181      -2.6084      2.00000
    182      -2.4560      2.00000
    183      -2.4479      2.00000
    184      -2.4060      2.00000
    185      -2.3792      2.00000
    186      -2.3427      2.00000
    187      -2.3422      2.00000
    188      -2.3408      2.00000
    189      -2.3390      2.00000
    190      -2.3159      2.00000
    191      -2.3157      2.00000
    192      -2.3150      2.00000
    193      -2.3126      2.00000
    194      -2.1756      2.00000
    195      -2.1725      2.00000
    196      -2.1714      2.00000
    197      -2.1707      2.00000
    198      -2.1511      2.00000
    199      -2.1479      2.00000
    200      -2.1454      2.00000
    201      -2.1408      2.00000
    202      -2.1385      2.00000
    203      -2.1366      2.00000
    204      -2.1343      2.00000
    205      -2.1311      2.00000
    206      -2.0532      2.00000
    207      -2.0365      2.00000
    208      -2.0315      2.00000
    209      -1.9237      2.00000
    210      -1.9209      2.00000
    211      -1.9165      2.00000
    212      -1.8852      2.00000
    213      -1.8832      2.00000
    214      -1.8788      2.00000
    215      -1.8768      2.00000
    216      -1.7245      2.00000
    217      -1.7236      2.00000
    218      -1.7228      2.00000
    219      -1.7209      2.00000
    220      -1.6637      2.00000
    221      -1.6618      2.00000
    222      -1.6336      2.00000
    223      -1.6324      2.00000
    224      -1.6309      2.00000
    225      -1.6304      2.00000
    226      -1.6131      2.00000
    227      -1.6064      2.00000
    228      -1.5188      2.00000
    229      -1.5176      2.00000
    230      -1.5164      2.00000
    231      -1.5152      2.00000
    232      -1.4894      2.00000
    233      -1.3536      2.00000
    234      -1.3046      2.00000
    235      -1.3004      2.00000
    236      -1.2027      2.00000
    237      -1.2020      2.00000
    238      -1.1990      2.00000
    239      -1.1983      2.00000
    240      -1.1330      2.00000
    241      -1.1308      2.00000
    242      -1.0296      2.00000
    243      -1.0277      2.00000
    244      -1.0192      2.00000
    245      -1.0181      2.00000
    246      -0.9835      2.00000
    247      -0.9775      2.00000
    248      -0.9658      2.00000
    249      -0.9651      2.00000
    250      -0.9620      2.00000
    251      -0.9581      2.00000
    252      -0.8969      2.00000
    253      -0.6342      2.00000
    254      -0.6304      2.00000
    255      -0.5742      2.00000
    256      -0.5735      2.00000
    257      -0.5731      2.00000
    258      -0.5727      2.00000
    259      -0.5218      2.00000
    260      -0.5214      2.00000
    261      -0.5149      2.00000
    262      -0.5137      2.00000
    263      -0.5070      2.00000
    264      -0.5051      2.00000
    265      -0.5037      2.00000
    266      -0.5036      2.00000
    267      -0.3799      2.00000
    268      -0.3735      2.00000
    269      -0.2566      2.00000
    270      -0.2560      2.00000
    271      -0.2524      2.00000
    272      -0.2518      2.00000
    273      -0.1602      2.00000
    274      -0.1585      2.00000
    275      -0.0895      2.00000
    276      -0.0888      2.00000
    277      -0.0651      2.00000
    278      -0.0632      2.00000
    279       0.0222      2.00000
    280       0.0244      2.00000
    281       0.0325      2.00000
    282       0.0357      2.00000
    283       0.1071      2.00000
    284       0.1086      2.00000
    285       0.1116      2.00000
    286       0.1138      2.00000
    287       0.4300      2.00000
    288       0.4316      2.00000
    289       0.4337      2.00000
    290       0.4359      2.00000
    291       0.6040      2.00000
    292       0.6052      2.00000
    293       0.6065      2.00000
    294       0.6071      2.00000
    295       0.6558      2.00000
    296       0.6618      2.00000
    297       1.6661      2.00026
    298       2.0898      1.99202
    299       2.4983     -0.07090
    300       2.5053     -0.07068
    301       2.7645     -0.00186
    302       2.7663     -0.00178
    303       3.0167     -0.00000
    304       3.0217     -0.00000
    305       3.3198     -0.00000
    306       3.3230     -0.00000
    307       3.3241     -0.00000
    308       3.3242     -0.00000
    309       3.3259     -0.00000
    310       3.3298     -0.00000
    311       3.4232     -0.00000
    312       3.4235     -0.00000
    313       3.4251     -0.00000
    314       3.4264     -0.00000
    315       3.6496     -0.00000
    316       3.6535     -0.00000
    317       3.6682     -0.00000
    318       3.6709     -0.00000
    319       3.6727     -0.00000
    320       3.6745     -0.00000
    321       3.7036     -0.00000
    322       3.7076     -0.00000
    323       3.7174     -0.00000
    324       3.7220     -0.00000
    325       3.7786     -0.00000
    326       3.7828     -0.00000
    327       3.7868     -0.00000
    328       3.7906     -0.00000
    329       4.0651     -0.00000
    330       4.0677     -0.00000
    331       4.0719     -0.00000
    332       4.0738     -0.00000
    333       4.1166     -0.00000
    334       4.1190     -0.00000
    335       4.2097     -0.00000
    336       4.2118     -0.00000
    337       4.2259     -0.00000
    338       4.2288     -0.00000
    339       4.3993     -0.00000
    340       4.4006     -0.00000
    341       4.4017     -0.00000
    342       4.4038     -0.00000
    343       4.5006     -0.00000
    344       4.5025     -0.00000
    345       4.5028     -0.00000
    346       4.5038     -0.00000
    347       4.5042     -0.00000
    348       4.5071     -0.00000
    349       4.5543     -0.00000
    350       4.5552     -0.00000
    351       4.5562     -0.00000
    352       4.5574     -0.00000
    353       4.5986     -0.00000
    354       4.6120     -0.00000
    355       4.8325     -0.00000
    356       4.8335     -0.00000
    357       4.8387     -0.00000
    358       4.8397     -0.00000
    359       4.9591     -0.00000
    360       4.9651     -0.00000
    361       5.0024     -0.00000
    362       5.0029     -0.00000
    363       5.0031     -0.00000
    364       5.0038     -0.00000
    365       5.0063     -0.00000
    366       5.0093     -0.00000
    367       5.1365     -0.00000
    368       5.1373     -0.00000
    369       5.1440     -0.00000
    370       5.1452     -0.00000
    371       5.1607     -0.00000
    372       5.1708     -0.00000
    373       5.3238     -0.00000
    374       5.3366     -0.00000
    375       5.3613     -0.00000
    376       5.3643     -0.00000
    377       5.3677     -0.00000
    378       5.3689     -0.00000
    379       5.4249     -0.00000
    380       5.4258     -0.00000
    381       5.4293     -0.00000
    382       5.4322     -0.00000
    383       5.6520     -0.00000
    384       5.6548     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.413  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.413  36.860  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
  0.000   0.000   0.000   4.255  -0.000   0.000   7.933  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.933  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.001   0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003   0.000   0.000   0.000  -0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.001  -0.003  -0.002   2.893   0.000   0.000  -0.648   0.000
  0.000   0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23776.10505-33872.16719 24195.43342    50.84779   -57.82592   102.36816
  Hartree 30638.14222-24688.84957 29941.61144    34.51671   -50.25629    72.76982
  E(xc)   -2174.08388 -2177.48723 -2171.09265     0.05828    -0.02789     0.08830
  Local  -61836.88676 51052.18056-61475.61410   -83.52710   106.96589  -172.85039
  n-local  2964.92133  2971.41704  2983.22168     0.59042     0.28853     0.63680
  augment  -398.19880  -385.26705  -397.57223    -0.05705     0.06272    -0.08469
  Kinetic  6762.61533  6818.95775  6611.18131    -2.35530     0.59920    -3.00477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.0345026    -18.8646867    -50.4801237      0.0737535     -0.1937534     -0.0767809
  in kB       -2.2331361     -8.3677407    -22.3912856      0.0327146     -0.0859425     -0.0340574
  external PRESSURE =     -10.9973875 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.306E-01 0.273E+02 0.174E+01   0.312E-01 -.272E+02 -.180E+01   -.620E-03 -.343E-01 0.828E-01   -.235E-04 -.331E-03 -.107E-03
   -.195E-01 -.163E+02 0.173E+01   0.195E-01 0.162E+02 -.167E+01   0.498E-03 0.599E-01 -.809E-01   -.258E-04 0.566E-03 -.574E-04
   -.323E-01 0.272E+02 0.163E+01   0.285E-01 -.272E+02 -.159E+01   0.272E-02 -.508E-01 -.758E-01   -.398E-04 -.331E-03 0.122E-03
   -.162E-01 -.166E+02 0.822E+00   0.141E-01 0.166E+02 -.862E+00   0.146E-02 0.588E-01 0.716E-01   -.314E-04 0.498E-03 -.191E-03
   0.639E+00 -.150E+03 -.382E+02   -.637E+00 0.149E+03 0.394E+02   -.131E-01 0.140E+01 -.124E+01   0.538E-04 0.957E-03 0.393E-03
   0.187E+01 0.166E+03 0.620E+02   -.186E+01 -.164E+03 -.631E+02   -.267E-01 -.136E+01 0.114E+01   -.116E-03 -.140E-02 0.326E-03
   0.211E+01 -.144E+03 0.654E+02   -.212E+01 0.143E+03 -.667E+02   -.295E-01 0.138E+01 0.125E+01   0.213E-03 0.193E-02 0.742E-03
   0.222E+01 0.169E+03 -.485E+02   -.223E+01 -.168E+03 0.497E+02   -.144E-01 -.139E+01 -.120E+01   0.274E-03 -.215E-02 0.105E-03
   0.391E-01 0.108E+03 0.659E+01   -.147E-01 -.108E+03 -.722E+01   0.376E-03 0.276E+00 0.593E+00   -.228E-05 -.162E-02 0.139E-03
   0.251E-01 -.101E+03 0.369E+01   0.212E-02 0.101E+03 -.309E+01   -.298E-01 -.252E+00 -.565E+00   0.491E-05 0.133E-02 0.241E-04
   0.318E+00 0.107E+03 0.197E+01   -.270E+00 -.107E+03 -.142E+01   -.679E-01 0.342E+00 -.525E+00   0.178E-03 -.170E-02 -.592E-04
   0.323E+00 -.103E+03 0.493E+01   -.276E+00 0.104E+03 -.547E+01   -.584E-01 -.289E+00 0.510E+00   0.147E-04 0.136E-02 0.112E-03
   -.896E-01 -.589E+02 0.313E+01   0.847E-01 0.589E+02 -.316E+01   0.667E-02 0.125E-01 0.684E-01   -.152E-04 0.138E-02 -.256E-04
   -.139E+00 0.712E+02 0.262E+01   0.116E+00 -.712E+02 -.258E+01   0.168E-01 0.277E-01 -.853E-01   -.487E-04 -.119E-02 0.221E-04
   -.123E-01 -.577E+02 0.338E+01   0.962E-02 0.576E+02 -.341E+01   0.721E-02 0.771E-01 -.527E-02   0.142E-04 0.142E-02 0.730E-04
   -.263E-01 0.721E+02 0.990E+00   0.297E-01 -.720E+02 -.961E+00   -.136E-02 -.685E-01 0.288E-02   -.891E-06 -.906E-03 -.964E-05
   -.373E-01 0.271E+02 -.815E+00   0.355E-01 -.271E+02 0.765E+00   0.415E-03 -.618E-01 0.730E-01   -.121E-04 -.254E-03 0.188E-03
   -.336E-01 -.145E+02 0.259E+00   0.331E-01 0.144E+02 -.205E+00   0.862E-03 0.501E-01 -.727E-01   -.246E-04 0.481E-03 0.167E-03
   -.222E-02 0.273E+02 -.145E+01   0.516E-02 -.272E+02 0.149E+01   -.307E-02 -.643E-01 -.645E-01   -.153E-04 -.225E-03 0.192E-03
   -.259E-01 -.148E+02 0.118E+01   0.243E-01 0.147E+02 -.123E+01   0.147E-02 0.597E-01 0.751E-01   -.875E-05 0.601E-03 0.502E-04
   0.348E-01 -.133E+03 -.583E+02   -.517E-01 0.132E+03 0.595E+02   0.622E-02 0.137E+01 -.121E+01   0.102E-03 0.261E-02 -.541E-03
   0.184E+01 0.151E+03 0.526E+02   -.178E+01 -.150E+03 -.538E+02   -.847E-01 -.137E+01 0.123E+01   0.354E-03 -.267E-02 0.234E-03
   0.111E+01 -.142E+03 0.402E+02   -.113E+01 0.140E+03 -.415E+02   -.293E-03 0.143E+01 0.126E+01   -.155E-03 0.165E-02 -.723E-03
   0.221E+01 0.153E+03 -.472E+02   -.221E+01 -.152E+03 0.484E+02   -.230E-01 -.134E+01 -.123E+01   0.436E-03 -.266E-02 -.581E-03
   -.443E-02 0.105E+03 -.200E+00   0.238E-01 -.105E+03 -.403E+00   -.174E-01 0.280E+00 0.570E+00   0.236E-04 -.142E-02 0.125E-04
   -.197E+00 -.895E+02 -.754E+00   0.216E+00 0.899E+02 0.138E+01   -.138E-01 -.310E+00 -.602E+00   -.191E-04 0.171E-02 -.178E-03
   0.294E+00 0.107E+03 -.600E+01   -.246E+00 -.107E+03 0.655E+01   -.523E-01 0.324E+00 -.521E+00   0.666E-04 -.115E-02 -.830E-04
   0.197E+00 -.919E+02 0.643E+01   -.155E+00 0.921E+02 -.696E+01   -.545E-01 -.301E+00 0.501E+00   0.869E-04 0.171E-02 -.108E-04
   -.105E+00 -.556E+02 -.178E+01   0.938E-01 0.556E+02 0.175E+01   0.105E-01 -.399E-02 0.686E-01   -.597E-05 0.113E-02 0.184E-04
   -.742E-01 0.686E+02 0.418E+00   0.823E-01 -.685E+02 -.409E+00   -.151E-02 -.139E-01 -.526E-01   0.481E-05 -.913E-03 0.641E-04
   -.422E-01 -.569E+02 -.260E+01   0.394E-01 0.568E+02 0.258E+01   0.453E-02 0.501E-01 -.209E-01   0.159E-04 0.945E-03 -.410E-04
   -.409E-01 0.690E+02 0.121E+01   0.333E-01 -.689E+02 -.117E+01   0.119E-01 -.717E-01 -.373E-02   0.530E-04 -.130E-02 -.845E-04
   -.123E-01 0.276E+02 -.106E+01   0.129E-01 -.276E+02 0.101E+01   -.576E-03 -.528E-01 0.833E-01   -.420E-04 -.238E-03 -.173E-03
   -.153E-01 -.160E+02 -.186E+01   0.143E-01 0.159E+02 0.190E+01   0.107E-02 0.618E-01 -.766E-01   -.153E-04 0.269E-03 -.328E-04
   -.158E-01 0.277E+02 -.107E+00   0.129E-01 -.276E+02 0.149E+00   0.587E-03 -.468E-01 -.777E-01   -.681E-05 -.254E-03 -.158E-03
   -.711E-02 -.154E+02 -.208E+01   0.678E-02 0.154E+02 0.204E+01   -.357E-03 0.534E-01 0.763E-01   -.817E-05 0.264E-03 -.249E-04
   0.128E+01 -.160E+03 -.610E+02   -.128E+01 0.159E+03 0.623E+02   -.123E-01 0.132E+01 -.123E+01   0.699E-04 0.120E-02 -.511E-04
   0.159E+01 0.163E+03 0.440E+02   -.159E+01 -.162E+03 -.452E+02   -.602E-02 -.133E+01 0.123E+01   -.684E-04 -.582E-03 -.486E-03
   0.206E+01 -.163E+03 0.508E+02   -.206E+01 0.162E+03 -.521E+02   -.401E-01 0.134E+01 0.126E+01   0.427E-04 0.539E-03 -.428E-03
   0.209E+01 0.160E+03 -.610E+02   -.210E+01 -.159E+03 0.623E+02   0.748E-02 -.139E+01 -.127E+01   -.134E-03 -.572E-03 0.304E-03
   0.174E+00 0.112E+03 -.762E+00   -.145E+00 -.112E+03 0.157E+00   -.164E-01 0.326E+00 0.573E+00   -.107E-03 -.110E-02 0.148E-03
   0.106E+00 -.996E+02 -.846E+01   -.779E-01 0.999E+02 0.905E+01   -.218E-01 -.281E+00 -.568E+00   -.927E-04 0.141E-02 -.637E-04
   0.252E+00 0.113E+03 -.247E+01   -.215E+00 -.113E+03 0.302E+01   -.467E-01 0.333E+00 -.496E+00   0.767E-04 -.143E-02 -.328E-05
   0.189E+00 -.962E+02 -.501E+01   -.147E+00 0.966E+02 0.443E+01   -.556E-01 -.337E+00 0.549E+00   0.492E-04 0.153E-02 -.129E-03
   -.382E-01 -.610E+02 -.240E+01   0.315E-01 0.610E+02 0.240E+01   0.718E-02 0.175E-01 0.556E-01   0.262E-07 0.949E-03 -.423E-05
   -.731E-01 0.712E+02 -.199E+01   0.647E-01 -.711E+02 0.200E+01   0.709E-02 -.305E-01 -.379E-01   -.166E-04 -.729E-03 -.516E-04
   0.142E-01 -.617E+02 -.204E+00   -.143E-01 0.617E+02 0.179E+00   0.509E-02 0.580E-01 -.278E-01   0.911E-05 0.116E-02 0.853E-04
   -.847E-02 0.705E+02 -.267E+01   0.580E-02 -.704E+02 0.270E+01   0.374E-02 -.779E-01 0.195E-01   -.247E-05 -.751E-03 -.252E-04
   0.271E-01 0.274E+02 0.178E+01   -.288E-01 -.273E+02 -.180E+01   0.134E-02 -.513E-01 0.610E-01   0.318E-04 -.322E-03 -.834E-04
   0.205E-01 -.163E+02 0.170E+01   -.203E-01 0.162E+02 -.167E+01   0.212E-03 0.557E-01 -.654E-01   0.305E-04 0.578E-03 -.882E-04
   0.307E-01 0.271E+02 0.164E+01   -.271E-01 -.271E+02 -.160E+01   -.235E-02 -.504E-01 -.756E-01   0.436E-04 -.336E-03 0.150E-03
   0.164E-01 -.166E+02 0.830E+00   -.147E-01 0.165E+02 -.869E+00   -.603E-03 0.583E-01 0.700E-01   0.375E-04 0.476E-03 -.237E-03
   0.447E+01 -.150E+03 -.371E+02   -.441E+01 0.149E+03 0.384E+02   -.651E-01 0.146E+01 -.134E+01   -.181E-03 0.123E-02 0.175E-03
   0.355E+01 0.166E+03 0.604E+02   -.352E+01 -.164E+03 -.618E+02   -.230E-01 -.144E+01 0.130E+01   0.261E-03 -.309E-02 0.144E-02
   0.161E+01 -.140E+03 0.661E+02   -.166E+01 0.139E+03 -.674E+02   0.605E-01 0.136E+01 0.127E+01   0.832E-04 0.123E-02 0.515E-03
   0.244E+01 0.169E+03 -.482E+02   -.244E+01 -.168E+03 0.495E+02   0.294E-02 -.141E+01 -.127E+01   -.276E-03 -.646E-04 0.144E-02
   0.662E+00 0.109E+03 0.722E+01   -.646E+00 -.109E+03 -.772E+01   -.220E-01 0.347E+00 0.475E+00   0.538E-04 -.200E-02 0.323E-03
   0.630E+00 -.101E+03 0.351E+01   -.608E+00 0.101E+03 -.298E+01   -.285E-01 -.354E+00 -.515E+00   0.271E-04 0.153E-02 0.958E-04
   0.539E+00 0.106E+03 0.206E+01   -.493E+00 -.106E+03 -.147E+01   -.141E-01 0.347E+00 -.581E+00   -.144E-03 -.174E-02 -.117E-03
   0.339E+00 -.103E+03 0.502E+01   -.314E+00 0.103E+03 -.557E+01   -.270E-02 -.311E+00 0.535E+00   -.161E-04 0.134E-02 0.570E-04
   0.108E+00 -.591E+02 0.333E+01   -.116E+00 0.590E+02 -.329E+01   0.839E-02 0.711E-01 0.198E-03   0.489E-04 0.144E-02 0.546E-04
   0.268E-01 0.715E+02 0.224E+01   -.424E-01 -.714E+02 -.230E+01   0.121E-01 -.791E-01 0.165E-01   0.699E-04 -.114E-02 -.935E-04
   0.165E-01 -.573E+02 0.350E+01   -.347E-01 0.572E+02 -.351E+01   0.120E-01 0.307E-01 -.377E-01   0.737E-05 0.142E-02 0.163E-03
   0.433E-01 0.720E+02 0.102E+01   -.514E-01 -.720E+02 -.983E+00   0.616E-02 -.605E-01 0.292E-02   0.507E-04 -.106E-02 -.211E-03
   0.366E-01 0.271E+02 -.799E+00   -.364E-01 -.271E+02 0.760E+00   -.116E-02 -.478E-01 0.705E-01   0.156E-04 -.286E-03 0.159E-03
   0.333E-01 -.146E+02 0.236E+00   -.335E-01 0.145E+02 -.203E+00   0.588E-03 0.621E-01 -.611E-01   0.301E-04 0.490E-03 0.180E-03
   0.509E-02 0.272E+02 -.145E+01   -.558E-02 -.272E+02 0.150E+01   0.842E-03 -.541E-01 -.694E-01   0.222E-04 -.229E-03 0.213E-03
   0.270E-01 -.147E+02 0.118E+01   -.250E-01 0.147E+02 -.122E+01   -.521E-03 0.601E-01 0.772E-01   0.139E-04 0.646E-03 0.897E-05
   0.478E+01 -.136E+03 -.579E+02   -.479E+01 0.135E+03 0.592E+02   0.406E-02 0.141E+01 -.128E+01   0.109E-03 0.351E-02 -.120E-02
   0.352E+01 0.151E+03 0.514E+02   -.349E+01 -.150E+03 -.528E+02   -.375E-01 -.140E+01 0.133E+01   -.220E-03 -.179E-02 -.546E-03
   0.369E+01 -.138E+03 0.392E+02   -.368E+01 0.136E+03 -.405E+02   -.323E-01 0.143E+01 0.130E+01   -.494E-04 0.126E-02 -.925E-03
   0.185E+01 0.152E+03 -.484E+02   -.191E+01 -.151E+03 0.496E+02   0.657E-01 -.138E+01 -.120E+01   -.797E-04 -.200E-02 -.646E-03
   0.707E+00 0.105E+03 -.733E-01   -.665E+00 -.105E+03 -.472E+00   -.415E-01 0.300E+00 0.507E+00   0.480E-04 -.143E-02 -.452E-04
   0.754E+00 -.903E+02 -.145E+01   -.740E+00 0.906E+02 0.198E+01   -.226E-01 -.329E+00 -.505E+00   0.305E-04 0.173E-02 -.327E-03
   0.323E+00 0.106E+03 -.573E+01   -.316E+00 -.106E+03 0.632E+01   0.688E-02 0.325E+00 -.558E+00   -.815E-04 -.110E-02 0.353E-04
   0.430E+00 -.909E+02 0.636E+01   -.401E+00 0.912E+02 -.694E+01   -.146E-01 -.290E+00 0.560E+00   -.239E-04 0.161E-02 -.288E-04
   0.108E+00 -.559E+02 -.153E+01   -.115E+00 0.558E+02 0.157E+01   0.746E-02 0.712E-01 0.290E-02   0.773E-05 0.107E-02 0.609E-05
   0.117E+00 0.686E+02 0.358E+00   -.122E+00 -.685E+02 -.387E+00   0.188E-02 -.337E-01 -.141E-01   0.256E-04 -.101E-02 0.777E-04
   0.479E-01 -.568E+02 -.264E+01   -.633E-01 0.567E+02 0.262E+01   0.137E-01 0.597E-01 -.163E-01   0.574E-04 0.961E-03 0.710E-04
   -.671E-01 0.687E+02 0.106E+01   0.330E-01 -.687E+02 -.106E+01   0.181E-01 -.882E-02 0.467E-01   -.314E-04 -.123E-02 -.118E-03
   0.148E-01 0.277E+02 -.104E+01   -.124E-01 -.276E+02 0.101E+01   -.133E-02 -.567E-01 0.774E-01   0.509E-04 -.247E-03 -.177E-03
   0.156E-01 -.160E+02 -.186E+01   -.146E-01 0.159E+02 0.190E+01   -.685E-03 0.555E-01 -.748E-01   0.245E-04 0.293E-03 -.150E-04
   0.140E-01 0.277E+02 -.106E+00   -.137E-01 -.276E+02 0.147E+00   -.300E-03 -.464E-01 -.773E-01   0.137E-04 -.331E-03 -.970E-04
   0.805E-02 -.154E+02 -.209E+01   -.747E-02 0.154E+02 0.205E+01   0.659E-03 0.570E-01 0.797E-01   0.184E-04 0.295E-03 -.497E-04
   0.275E+01 -.161E+03 -.606E+02   -.277E+01 0.159E+03 0.619E+02   0.187E-01 0.138E+01 -.128E+01   0.664E-05 0.150E-02 -.215E-03
   0.344E+01 0.164E+03 0.437E+02   -.345E+01 -.163E+03 -.450E+02   -.561E-02 -.144E+01 0.130E+01   0.163E-03 -.181E-02 0.528E-03
   0.224E+01 -.163E+03 0.511E+02   -.223E+01 0.161E+03 -.524E+02   -.412E-01 0.138E+01 0.127E+01   -.134E-03 -.672E-04 -.700E-03
   0.303E+01 0.159E+03 -.611E+02   -.298E+01 -.157E+03 0.624E+02   -.491E-01 -.143E+01 -.127E+01   -.347E-04 -.890E-04 0.595E-03
   0.485E+00 0.112E+03 -.423E+00   -.457E+00 -.112E+03 -.116E+00   -.181E-01 0.332E+00 0.491E+00   0.104E-03 -.117E-02 0.272E-03
   0.553E+00 -.999E+02 -.859E+01   -.514E+00 0.100E+03 0.914E+01   -.340E-01 -.283E+00 -.511E+00   0.593E-04 0.140E-02 -.672E-04
   0.346E+00 0.113E+03 -.260E+01   -.334E+00 -.113E+03 0.315E+01   -.848E-02 0.308E+00 -.507E+00   0.266E-04 -.128E-02 0.225E-03
   0.401E+00 -.957E+02 -.508E+01   -.397E+00 0.961E+02 0.452E+01   0.429E-02 -.320E+00 0.528E+00   0.633E-04 0.144E-02 -.940E-04
   0.400E-01 -.611E+02 -.237E+01   -.514E-01 0.610E+02 0.239E+01   0.968E-02 0.198E-01 0.416E-01   0.462E-04 0.954E-03 -.122E-04
   0.445E-01 0.714E+02 -.210E+01   -.618E-01 -.713E+02 0.207E+01   0.139E-01 -.701E-01 -.522E-02   0.550E-04 -.684E-03 -.439E-04
   0.182E-03 -.617E+02 -.187E+00   -.148E-01 0.616E+02 0.163E+00   0.984E-02 0.567E-01 -.293E-01   -.659E-05 0.117E-02 0.147E-03
   0.211E-01 0.703E+02 -.286E+01   -.306E-01 -.702E+02 0.286E+01   0.860E-02 -.374E-01 0.577E-01   0.119E-04 -.838E-03 -.889E-04
   -.114E+03 -.721E+02 0.125E+02   0.116E+03 0.719E+02 -.127E+02   -.204E+01 0.174E+00 0.106E+00   -.199E-02 -.102E-03 0.409E-02
   -.287E+02 0.525E+03 0.710E+02   0.524E+02 -.546E+03 -.767E+02   -.236E+02 0.208E+02 0.569E+01   -.202E-02 -.266E-02 0.163E-02
   -.267E+02 0.546E+03 -.466E+02   0.507E+02 -.567E+03 0.528E+02   -.239E+02 0.209E+02 -.621E+01   0.388E-03 -.173E-02 0.186E-02
   -.297E+02 0.501E+03 0.395E+02   0.539E+02 -.522E+03 -.456E+02   -.242E+02 0.206E+02 0.608E+01   0.455E-02 -.326E-02 -.230E-02
   -.269E+02 0.516E+03 -.299E+02   0.506E+02 -.538E+03 0.364E+02   -.237E+02 0.213E+02 -.658E+01   0.526E-02 -.189E-03 0.561E-02
   -.281E+02 0.540E+03 0.337E+02   0.522E+02 -.560E+03 -.399E+02   -.242E+02 0.206E+02 0.620E+01   -.118E-02 -.442E-02 -.915E-03
   -.282E+02 0.518E+03 -.676E+02   0.525E+02 -.539E+03 0.741E+02   -.242E+02 0.209E+02 -.642E+01   -.180E-02 -.293E-02 -.478E-02
   -.236E+02 0.528E+03 0.720E+02   0.480E+02 -.548E+03 -.782E+02   -.244E+02 0.200E+02 0.626E+01   0.384E-02 -.138E-02 -.601E-02
   -.271E+02 0.546E+03 -.483E+02   0.513E+02 -.566E+03 0.546E+02   -.241E+02 0.207E+02 -.625E+01   -.548E-03 -.198E-03 -.318E-02
   -.237E+02 0.505E+03 0.395E+02   0.483E+02 -.526E+03 -.459E+02   -.245E+02 0.204E+02 0.632E+01   -.820E-04 -.318E-02 -.137E-03
   -.256E+02 0.508E+03 -.294E+02   0.493E+02 -.529E+03 0.351E+02   -.238E+02 0.205E+02 -.573E+01   0.308E-02 0.317E-02 -.140E-02
   -.245E+02 0.541E+03 0.345E+02   0.488E+02 -.561E+03 -.410E+02   -.244E+02 0.204E+02 0.649E+01   0.230E-02 -.157E-02 -.661E-03
   -.258E+02 0.511E+03 -.685E+02   0.503E+02 -.531E+03 0.747E+02   -.244E+02 0.204E+02 -.614E+01   -.123E-03 -.390E-03 -.694E-02
   -.300E+02 -.523E+03 -.173E+02   0.538E+02 0.544E+03 0.233E+02   -.238E+02 -.208E+02 -.594E+01   -.138E-02 0.367E-02 -.226E-02
   -.282E+02 -.488E+03 0.715E+02   0.522E+02 0.509E+03 -.780E+02   -.240E+02 -.210E+02 0.645E+01   0.744E-04 0.181E-02 0.176E-02
   -.366E+02 -.463E+03 -.456E+02   0.612E+02 0.484E+03 0.514E+02   -.245E+02 -.203E+02 -.576E+01   0.425E-03 0.633E-02 0.185E-02
   -.295E+02 -.506E+03 0.133E+02   0.538E+02 0.526E+03 -.194E+02   -.242E+02 -.206E+02 0.612E+01   -.320E-02 0.444E-02 0.341E-02
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   -.228E+02 -.525E+03 -.177E+02   0.475E+02 0.545E+03 0.240E+02   -.246E+02 -.200E+02 -.625E+01   -.526E-03 0.168E-02 0.267E-02
   -.251E+02 -.469E+03 0.732E+02   0.492E+02 0.490E+03 -.791E+02   -.241E+02 -.210E+02 0.596E+01   0.372E-02 -.118E-02 0.438E-02
   -.167E+02 -.474E+03 -.493E+02   0.410E+02 0.495E+03 0.556E+02   -.244E+02 -.203E+02 -.626E+01   0.155E-02 0.303E-02 0.665E-02
   -.239E+02 -.493E+03 0.864E+01   0.483E+02 0.513E+03 -.149E+02   -.244E+02 -.205E+02 0.620E+01   -.126E-02 0.356E-02 0.522E-02
   -.235E+02 -.527E+03 -.781E+02   0.478E+02 0.547E+03 0.842E+02   -.243E+02 -.205E+02 -.604E+01   0.444E-03 0.239E-02 -.177E-02
   -.263E+02 -.540E+03 0.606E+02   0.504E+02 0.560E+03 -.667E+02   -.240E+02 -.207E+02 0.607E+01   -.109E-02 0.179E-04 0.587E-02
   0.411E+02 0.889E+02 -.276E+02   -.464E+02 -.896E+02 0.322E+02   0.529E+01 0.659E+00 -.469E+01   -.186E-03 -.111E-03 0.156E-03
   0.421E+02 0.943E+02 0.316E+02   -.475E+02 -.950E+02 -.364E+02   0.534E+01 0.710E+00 0.479E+01   0.688E-03 -.151E-03 0.692E-03
   0.424E+02 0.877E+02 -.340E+02   -.478E+02 -.884E+02 0.388E+02   0.538E+01 0.761E+00 -.473E+01   0.896E-03 -.332E-03 -.833E-03
   0.412E+02 0.893E+02 0.363E+02   -.465E+02 -.900E+02 -.410E+02   0.527E+01 0.640E+00 0.477E+01   0.298E-03 -.167E-03 0.351E-03
   0.427E+02 0.945E+02 -.335E+02   -.481E+02 -.953E+02 0.382E+02   0.540E+01 0.780E+00 -.475E+01   -.221E-03 -.253E-03 0.199E-04
   0.422E+02 0.887E+02 0.296E+02   -.477E+02 -.895E+02 -.345E+02   0.539E+01 0.719E+00 0.481E+01   -.558E-03 -.394E-03 -.760E-03
   0.433E+02 0.938E+02 -.275E+02   -.487E+02 -.946E+02 0.322E+02   0.536E+01 0.914E+00 -.470E+01   0.747E-03 -.121E-03 -.528E-03
   0.425E+02 0.947E+02 0.312E+02   -.479E+02 -.954E+02 -.360E+02   0.536E+01 0.743E+00 0.480E+01   -.980E-03 -.165E-03 -.867E-03
   0.436E+02 0.900E+02 -.341E+02   -.491E+02 -.908E+02 0.388E+02   0.543E+01 0.849E+00 -.475E+01   0.221E-03 -.354E-03 -.429E-03
   0.425E+02 0.897E+02 0.345E+02   -.478E+02 -.904E+02 -.391E+02   0.533E+01 0.773E+00 0.466E+01   -.245E-03 -.189E-04 -.377E-03
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   0.437E+02 0.893E+02 0.286E+02   -.491E+02 -.901E+02 -.334E+02   0.544E+01 0.825E+00 0.475E+01   -.657E-03 -.322E-03 -.803E-03
   0.417E+02 -.912E+02 0.361E+02   -.471E+02 0.919E+02 -.409E+02   0.535E+01 -.695E+00 0.473E+01   0.465E-03 -.120E-03 0.448E-03
   0.413E+02 -.832E+02 -.297E+02   -.467E+02 0.839E+02 0.345E+02   0.536E+01 -.705E+00 -.480E+01   0.498E-03 0.249E-03 -.179E-03
   0.425E+02 -.808E+02 0.331E+02   -.479E+02 0.816E+02 -.378E+02   0.546E+01 -.801E+00 0.469E+01   0.326E-03 0.349E-03 0.433E-03
   0.423E+02 -.895E+02 -.379E+02   -.478E+02 0.903E+02 0.427E+02   0.544E+01 -.775E+00 -.475E+01   -.150E-03 0.460E-03 -.250E-04
   0.425E+02 -.892E+02 0.252E+02   -.479E+02 0.899E+02 -.300E+02   0.541E+01 -.732E+00 0.475E+01   0.133E-03 0.472E-03 -.204E-04
   0.421E+02 -.927E+02 -.294E+02   -.476E+02 0.934E+02 0.342E+02   0.537E+01 -.669E+00 -.480E+01   -.231E-03 -.977E-04 0.260E-03
   0.439E+02 -.951E+02 0.358E+02   -.494E+02 0.960E+02 -.406E+02   0.545E+01 -.912E+00 0.473E+01   0.308E-03 -.131E-03 0.375E-03
   0.442E+02 -.805E+02 -.285E+02   -.495E+02 0.812E+02 0.332E+02   0.539E+01 -.685E+00 -.472E+01   -.556E-05 0.124E-03 0.484E-03
   0.442E+02 -.855E+02 0.330E+02   -.496E+02 0.864E+02 -.377E+02   0.539E+01 -.877E+00 0.473E+01   0.525E-03 0.298E-03 0.756E-03
   0.439E+02 -.892E+02 -.384E+02   -.494E+02 0.900E+02 0.431E+02   0.543E+01 -.815E+00 -.475E+01   -.444E-03 0.485E-03 0.383E-03
   0.434E+02 -.913E+02 0.260E+02   -.489E+02 0.920E+02 -.308E+02   0.542E+01 -.780E+00 0.473E+01   0.249E-03 0.355E-03 0.871E-04
   0.431E+02 -.937E+02 -.279E+02   -.485E+02 0.945E+02 0.327E+02   0.541E+01 -.782E+00 -.474E+01   -.579E-03 -.115E-03 0.586E-03
   -.127E+02 -.417E+02 0.759E+01   0.141E+02 0.462E+02 -.104E+02   -.138E+01 -.455E+01 0.285E+01   0.575E-04 -.800E-03 0.837E-04
   0.598E+02 -.159E+02 -.391E+02   -.649E+02 0.165E+02 0.407E+02   0.512E+01 -.604E+00 -.162E+01   0.635E-04 -.882E-03 -.375E-04
   -.341E+02 -.106E+02 -.711E+02   0.372E+02 0.105E+02 0.755E+02   -.307E+01 0.791E-01 -.440E+01   0.675E-04 -.930E-03 -.332E-03
   -.316E+02 -.244E+02 -.685E+02   0.346E+02 0.238E+02 0.728E+02   -.304E+01 0.675E+00 -.436E+01   0.125E-03 0.881E-03 -.440E-03
   0.624E+02 -.281E+02 -.372E+02   -.676E+02 0.281E+02 0.388E+02   0.516E+01 0.735E-02 -.161E+01   0.226E-03 0.725E-03 -.116E-03
   -.337E+01 0.286E+01 0.128E+02   0.411E+01 -.733E+01 -.160E+02   -.734E+00 0.449E+01 0.319E+01   0.498E-04 0.908E-03 0.219E-03
   -.178E+02 -.376E+02 -.996E+01   0.199E+02 0.419E+02 0.127E+02   -.215E+01 -.430E+01 -.278E+01   -.565E-04 -.534E-03 0.103E-02
   -.189E+02 -.954E+01 0.758E+02   0.208E+02 0.983E+01 -.807E+02   -.191E+01 -.262E+00 0.499E+01   0.298E-06 -.492E-03 0.988E-03
   0.642E+02 -.138E+02 0.206E+02   -.695E+02 0.145E+02 -.209E+02   0.534E+01 -.725E+00 0.276E+00   0.223E-03 -.509E-03 0.103E-02
   0.667E+02 -.249E+02 0.231E+02   -.720E+02 0.249E+02 -.234E+02   0.540E+01 0.131E-01 0.300E+00   0.456E-03 0.457E-03 0.115E-02
   -.163E+02 -.241E+02 0.776E+02   0.182E+02 0.239E+02 -.826E+02   -.188E+01 0.172E+00 0.501E+01   -.126E-05 0.512E-03 0.118E-02
   -.938E+01 0.526E+01 -.358E+01   0.109E+02 -.996E+01 0.601E+01   -.156E+01 0.473E+01 -.246E+01   -.539E-04 0.558E-03 0.114E-02
   -.386E+02 -.267E+02 0.288E+01   0.404E+02 0.292E+02 -.296E+01   -.180E+01 -.246E+01 0.708E-01   -.976E-04 -.612E-03 0.103E-02
   -.343E+02 -.105E+02 0.540E+01   0.358E+02 0.780E+01 -.566E+01   -.144E+01 0.267E+01 0.249E+00   -.135E-03 0.554E-03 0.109E-02
   -.224E+02 -.986E+02 -.229E+02   0.258E+02 0.987E+02 0.144E+02   -.337E+01 -.827E-01 0.858E+01   0.559E-02 -.619E-03 0.298E-02
   -.299E+02 -.855E+02 0.315E+02   0.362E+02 0.848E+02 -.246E+02   -.623E+01 0.630E+00 -.683E+01   0.244E-02 -.845E-04 -.173E-02
   0.153E+02 -.111E+03 -.130E+03   -.158E+02 0.113E+03 0.132E+03   0.569E+00 -.272E+01 -.221E+01   0.776E-03 -.671E-02 -.331E-03
   0.334E+02 -.466E+02 -.118E+03   -.344E+02 0.438E+02 0.120E+03   0.955E+00 0.280E+01 -.198E+01   0.171E-02 0.525E-02 -.841E-03
   0.345E+02 -.102E+03 0.110E+03   -.355E+02 0.105E+03 -.112E+03   0.108E+01 -.295E+01 0.171E+01   0.710E-03 -.759E-02 0.596E-02
   0.517E+02 -.388E+02 0.123E+03   -.531E+02 0.361E+02 -.125E+03   0.145E+01 0.268E+01 0.189E+01   0.145E-02 0.691E-02 0.665E-02
 -----------------------------------------------------------------------------------------------
   0.457E+03 -.238E+00 -.157E+01   -.362E-12 -.186E-11 0.398E-12   -.457E+03 0.388E+00 0.165E+01   0.281E-01 0.130E-01 0.358E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.000328      0.003173      0.017135
      0.00000     12.39458      3.05075         0.000840      0.010576     -0.019571
      1.93346     10.46111      5.78509        -0.000760     -0.013487     -0.035512
      1.93346     12.39458      1.68358        -0.000320      0.017338      0.030447
      0.03644     18.23955      4.40713        -0.011558     -0.017148     -0.023521
      0.03024      4.62039      3.06516        -0.016702      0.042181     -0.023513
      1.97184     18.24588      5.79680        -0.043781     -0.013730     -0.008416
      1.96373      4.61093      1.67236        -0.030884      0.009667      0.023240
     -0.00751      6.59906      4.41062         0.025162     -0.038120     -0.038837
      0.00130     16.25957      3.06002        -0.002173      0.048842      0.033813
      1.93232      6.58867      5.79446        -0.018811      0.018001      0.025842
      1.93656     16.26590      1.67156        -0.010616      0.002574     -0.026713
      0.00000     14.32804      4.41792         0.002168     -0.045592      0.039817
      0.00000      8.52765      3.05075        -0.006078      0.074475     -0.045013
      1.93346     14.32804      5.78509         0.004905     -0.019049     -0.036562
      1.93346      8.52765      1.68358         0.002440      0.020676      0.031015
      0.00000     10.46111      9.88659        -0.001098     -0.012178      0.022556
      0.00000     12.39458      8.51942         0.000709      0.009510     -0.019313
      1.93346     10.46111     11.25376         0.000196     -0.015547     -0.028386
      1.93346     12.39458      7.15225         0.000260      0.016025      0.032088
      0.03143     18.22858      9.88237        -0.010217     -0.001312     -0.009508
      0.03728      4.61854      8.52441        -0.017509      0.001250      0.007023
      1.96675     18.23813     11.26762        -0.025244      0.000351     -0.001643
      1.97280      4.61200      7.13992        -0.021397      0.030856      0.019013
      0.00176      6.59258      9.87421         0.002305     -0.008371     -0.034041
     -0.00060     16.26003      8.52921         0.006407      0.003031      0.027456
      1.93523      6.58895     11.26482        -0.004478      0.001520      0.028366
      1.93644     16.26661      7.14275        -0.012087     -0.003973     -0.038168
      0.00000     14.32804      9.88659        -0.000505     -0.058709      0.043338
      0.00000      8.52765      8.51942         0.006921      0.042547     -0.043842
      1.93346     14.32804     11.25376         0.002044     -0.037614     -0.036785
      1.93346      8.52765      7.15225         0.004724      0.026048      0.032520
      0.00000     10.46111     15.35526         0.000353     -0.010137      0.032254
      0.00000     12.39458     13.98809         0.000409      0.015979     -0.028708
      1.93346     10.46111      0.31642        -0.001947     -0.005526     -0.036930
      1.93346     12.39458     12.62092        -0.000353      0.010890      0.036528
      0.03781     18.23882     15.34986        -0.015063     -0.010590      0.006566
      0.03256      4.62385     13.98934        -0.012940      0.007654      0.008219
      1.97528     18.24618      0.32816        -0.033627     -0.030913     -0.010198
      1.96956      4.60986     12.60749        -0.002646      0.023140      0.005029
     -0.00139      6.59196     15.34565         0.012391      0.006953     -0.032855
      0.00057     16.26376     14.00092         0.006700      0.003185      0.028288
      1.93394      6.58806      0.32671        -0.009576      0.022742      0.054438
      1.93577     16.26317     12.61227        -0.013539     -0.011387     -0.024920
      0.00000     14.32804     15.35526         0.000820     -0.046185      0.055401
      0.00000      8.52765     13.98809        -0.000974      0.044245     -0.035585
      1.93346     14.32804      0.31642         0.005341     -0.020967     -0.054035
      1.93346      8.52765     12.62092         0.001407      0.017568      0.051302
      3.86693     10.46111      4.41792         0.000063     -0.004289      0.033912
      3.86693     12.39458      3.05075         0.000816      0.014363     -0.033937
      5.80039     10.46111      5.78509         0.001683     -0.010594     -0.031018
      5.80039     12.39458      1.68358         0.001512      0.016760      0.030042
      3.90224     18.24239      4.40409        -0.003202      0.007259      0.014681
      3.89657      4.60585      3.06303        -0.001291      0.016934     -0.056236
      5.83261     18.24092      5.79264         0.010160     -0.020020      0.005115
      5.83002      4.60692      1.67226         0.009206      0.024384      0.011430
      3.86292      6.58453      4.40324        -0.005615      0.044728     -0.028365
      3.86783     16.26682      3.06245        -0.006875     -0.031519      0.013378
      5.79102      6.59251      5.79711         0.032762      0.012855      0.016407
      5.79918     16.26555      1.67168         0.021889      0.000478     -0.020094
      3.86693     14.32804      4.41792         0.000266     -0.015424      0.036744
      3.86693      8.52765      3.05075        -0.003025      0.014868     -0.039912
      5.80039     14.32804      5.78509        -0.005771     -0.044549     -0.048560
      5.80039      8.52765      1.68358        -0.001463      0.028683      0.036228
      3.86693     10.46111      9.88659        -0.000604     -0.015125      0.031361
      3.86693     12.39458      8.51942         0.000755      0.015036     -0.029578
      5.80039     10.46111     11.25376         0.000717     -0.011724     -0.023421
      5.80039     12.39458      7.15225         0.001783      0.015281      0.029095
      3.89817     18.24498      9.87864        -0.000057     -0.025427      0.017800
      3.90317      4.61659      8.53057        -0.011810     -0.001468     -0.000530
      5.83160     18.23970     11.26849        -0.014602     -0.009078      0.002286
      5.83161      4.61854      7.14101         0.004525      0.042495      0.022163
      3.86634      6.59175      9.87509         0.001292      0.005499     -0.038624
      3.86887     16.26897      8.53298        -0.008801     -0.030462      0.026234
      5.79963      6.59688     11.25954         0.013481     -0.018708      0.030494
      5.79928     16.26408      7.13979         0.015080      0.015027     -0.016782
      3.86693     14.32804      9.88659         0.001290     -0.017120      0.038761
      3.86693      8.52765      8.51942        -0.003468      0.042432     -0.043247
      5.80039     14.32804     11.25376        -0.001228     -0.035930     -0.034758
      5.80039      8.52765      7.15225        -0.015763      0.055851      0.047253
      3.86693     10.46111     15.35526         0.001481     -0.013045      0.038135
      3.86693     12.39458     13.98809         0.000683      0.017787     -0.034242
      5.80039     10.46111      0.31642         0.000355     -0.006036     -0.037921
      5.80039     12.39458     12.62092         0.001602      0.011838      0.034626
      3.90419     18.24354     15.34251         0.002108     -0.026520      0.016966
      3.90230      4.61529     13.99571        -0.006990      0.012103     -0.004824
      5.83633     18.24496      0.32912        -0.024598     -0.042927     -0.020257
      5.83343      4.62267     12.60348        -0.004398      0.002902      0.005270
      3.86628      6.58875     15.34568         0.010814      0.019906     -0.047428
      3.86737     16.26391     14.00113         0.005360      0.001697      0.035759
      5.79905      6.58806      0.32870         0.004361     -0.002232      0.043414
      5.79951     16.26301     12.61306         0.008045      0.002466     -0.032530
      3.86693     14.32804     15.35526        -0.001399     -0.047148      0.059660
      3.86693      8.52765     13.98809        -0.002981      0.022938     -0.033624
      5.80039     14.32804      0.31642        -0.004425     -0.023208     -0.054083
      5.80039      8.52765     12.62092        -0.000493      0.046585      0.056773
      7.34703     24.93247      8.61240        -0.158556      0.029053     -0.060425
      0.10757      3.34111      4.16810         0.012078     -0.062277      0.006167
      2.03576      3.31720      0.58531         0.036940     -0.045495     -0.003703
      0.11545      3.32299      9.61030        -0.005879     -0.038832     -0.005835
      2.05027      3.30937      6.06417        -0.017846     -0.035119     -0.054812
      0.10528      3.32593     15.07113         0.031755     -0.064573     -0.005112
      2.04884      3.30902     11.52882         0.038934     -0.017266      0.033490
      3.98332      3.30761      4.14436        -0.059629     -0.077521      0.029864
      5.91011      3.31322      0.58415         0.058242     -0.016837      0.067586
      3.98517      3.31243      9.60616         0.004086     -0.030645     -0.020408
      5.89967      3.32985      6.04923         0.008482     -0.066656      0.005334
      3.98910      3.31457     15.07621        -0.021315     -0.039026      0.002568
      5.91399      3.32262     11.52269         0.047865     -0.023484      0.059590
      0.10718     19.52805      3.31098         0.041913      0.007392      0.051098
      2.04487     19.54560      6.87766         0.025125      0.019461      0.000217
      0.10591     19.52229      8.79430         0.007895      0.061780      0.013743
      2.03839     19.53718     12.35016         0.054485      0.018239     -0.058963
      0.10465     19.53482     14.26493         0.049176      0.038719      0.028391
      2.04788     19.54658      1.40746         0.049586      0.013765     -0.030459
      3.98716     19.54449      3.32571        -0.003364      0.042216      0.035834
      5.89609     19.53765      6.87822         0.026651      0.022534     -0.016062
      3.97884     19.54575      8.79981        -0.015467      0.045718     -0.005744
      5.91187     19.54125     12.34866         0.056410      0.014517     -0.075134
      3.97887     19.53910     14.25716         0.021221      0.039563      0.029530
      5.90538     19.54250      1.41218         0.069748      0.021152     -0.070857
      7.08029      3.27844      4.82175         0.008498     -0.027413     -0.020056
      1.28066      3.24878     -0.07068        -0.007036      0.003859      0.001453
      7.08805      3.24710     10.25876         0.011622      0.008662     -0.002800
      1.29644      3.25005      5.40279        -0.008442     -0.009440      0.036642
      7.07909      3.24806     15.71904        -0.003728      0.000002      0.021189
      1.29348      3.23991     10.87581        -0.052307     -0.009608     -0.036054
      3.22158      3.21023      4.79045         0.034783      0.054964     -0.034441
      5.15499      3.24047     -0.06951        -0.044302      0.002309     -0.031209
      3.22385      3.22534     10.25026        -0.011686      0.015173      0.019109
      5.13443      3.25150      5.40275         0.058273      0.010343      0.004637
      3.23140      3.23089     15.72637        -0.020950      0.017754     -0.016479
      5.15206      3.23880     10.87950        -0.031748      0.008369     -0.050415
      7.08085     19.59475      2.65979        -0.014558      0.017526     -0.004980
      1.28958     19.61295      7.53270        -0.038426      0.000799     -0.007290
      7.07206     19.60335      8.15591         0.018140     -0.002832     -0.029953
      1.27643     19.61399     12.99445        -0.036930     -0.002211      0.046875
      7.07723     19.60609     13.61813        -0.022593      0.006115     -0.034082
      1.29199     19.60906      2.06150        -0.060755      0.016854      0.031546
      3.22442     19.64030      2.68465        -0.020702     -0.038792     -0.018484
      5.13248     19.60292      7.52488         0.023696      0.012019      0.016859
      3.21762     19.63707      8.15389         0.008046     -0.033312      0.013602
      5.15070     19.62363     12.99315        -0.047991     -0.012353      0.044966
      3.21635     19.61704     13.61227        -0.027694     -0.009233     -0.022781
      5.14364     19.62057      2.05750        -0.022870     -0.011361      0.049930
      6.76703     27.01648     10.42939        -0.008274     -0.047483      0.049039
      5.44195     26.23779     11.34066         0.008012      0.008690     -0.030791
      7.12537     26.09707     11.91971        -0.033147      0.005535     -0.016174
      6.95412     23.57193     11.82501        -0.037129     -0.001118     -0.022446
      5.26872     23.70977     11.25117         0.004521     -0.009079     -0.032756
      6.47367     22.82428     10.27492         0.004379      0.021338      0.036722
      6.46932     27.15281      7.10425        -0.024478     -0.027219     -0.032290
      6.43409     26.35759      5.50376        -0.046209      0.025054      0.046255
      4.94380     26.45240      6.48438         0.009137      0.016519      0.030960
      4.77696     23.89150      6.39753         0.000668     -0.019716      0.030073
      6.27046     23.85964      5.41780        -0.052688     -0.019398      0.052964
      6.19708     22.95936      6.95905        -0.022931      0.025120     -0.027544
      0.47520     26.14928      8.58077         0.040657      0.038997     -0.001897
      0.29666     23.61276      8.49161         0.045034     -0.052950     -0.007246
      6.67638     24.92188     10.20971         0.029120     -0.015063      0.048103
      6.39536     25.04773      7.16601         0.067003     -0.010177      0.101834
      6.49223     26.12062     11.00905         0.030188      0.034621     -0.071673
      6.32558     23.70410     10.92004         0.029807     -0.013422     -0.041693
      6.04072     26.30942      6.54079         0.057726     -0.028529     -0.025719
      5.88274     23.88813      6.45811         0.064552      0.024649     -0.042534
 -----------------------------------------------------------------------------------
    total drift:                               -0.056431      0.162137      0.117455


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7437688985 eV

  energy  without entropy=     -902.8338737247  energy(sigma->0) =     -902.77380384
 
 d Force = 0.2596118E-02[ 0.271E-04, 0.517E-02]  d Energy = 0.2555345E-02 0.408E-04
 d Force = 0.2072386E+01[ 0.217E+01, 0.198E+01]  d Ewald  = 0.2072404E+01-0.184E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  114(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2973595E-02  (-0.1172299E+00)
 number of electron     596.0000048 magnetization 
 augmentation part       -4.7141956 magnetization 

  free energy =  -0.902746740297E+03  energy without entropy=  -0.902837617430E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  114(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2008868E-02  (-0.2362050E-02)
 number of electron     596.0000048 magnetization 
 augmentation part       -4.7176961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1516
  1.1516

  free energy =  -0.902748749165E+03  energy without entropy=  -0.902838417403E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  114(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.9254519E-04  (-0.5686440E-04)
 number of electron     596.0000048 magnetization 
 augmentation part       -4.7162849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4914
  0.9459  2.0369

  free energy =  -0.902748656620E+03  energy without entropy=  -0.902840289461E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  114(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.2024244E-03  (-0.5417388E-04)
 number of electron     596.0000048 magnetization 
 augmentation part       -4.7203921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2600
  2.4319  0.9997  0.3485

  free energy =  -0.902748859045E+03  energy without entropy=  -0.902834096538E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  114(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.2360418E-03  (-0.3546630E-04)
 number of electron     596.0000048 magnetization 
 augmentation part       -4.7180616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1675
  2.4745  0.9321  0.9321  0.3312

  free energy =  -0.902748623003E+03  energy without entropy=  -0.902839150605E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  114(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1477775E-04  (-0.7037433E-05)
 number of electron     596.0000048 magnetization 
 augmentation part       -4.7173196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1063
  2.4717  1.0305  1.0305  0.3361  0.6628

  free energy =  -0.902748637781E+03  energy without entropy=  -0.902838913029E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  114(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1336739E-05  (-0.2100131E-05)
 number of electron     596.0000048 magnetization 
 augmentation part       -4.7173196 magnetization 

  free energy =  -0.902748639117E+03  energy without entropy=  -0.902838823708E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6367       2 -87.6381       3 -87.6406       4 -87.6416       5 -88.0175
       6 -88.0150       7 -88.0253       8 -88.0269       9 -87.6205      10 -87.6221
      11 -87.6273      12 -87.6256      13 -87.6465      14 -87.6435      15 -87.6511
      16 -87.6508      17 -87.6402      18 -87.6391      19 -87.6418      20 -87.6414
      21 -88.0147      22 -88.0213      23 -88.0230      24 -88.0190      25 -87.6272
      26 -87.6230      27 -87.6299      28 -87.6305      29 -87.6466      30 -87.6487
      31 -87.6505      32 -87.6495      33 -87.6399      34 -87.6393      35 -87.6418
      36 -87.6408      37 -88.0176      38 -88.0157      39 -88.0207      40 -88.0258
      41 -87.6280      42 -87.6279      43 -87.6305      44 -87.6271      45 -87.6473
      46 -87.6501      47 -87.6484      48 -87.6528      49 -87.6433      50 -87.6432
      51 -87.6397      52 -87.6415      53 -88.0246      54 -88.0375      55 -88.0155
      56 -88.0256      57 -87.6324      58 -87.6256      59 -87.6230      60 -87.6255
      61 -87.6513      62 -87.6532      63 -87.6491      64 -87.6507      65 -87.6414
      66 -87.6426      67 -87.6401      68 -87.6401      69 -88.0321      70 -88.0245
      71 -88.0241      72 -88.0211      73 -87.6265      74 -87.6297      75 -87.6242
      76 -87.6264      77 -87.6520      78 -87.6478      79 -87.6507      80 -87.6479
      81 -87.6418      82 -87.6406      83 -87.6413      84 -87.6395      85 -88.0258
      86 -88.0324      87 -88.0241      88 -88.0198      89 -87.6300      90 -87.6255
      91 -87.6304      92 -87.6271      93 -87.6466      94 -87.6525      95 -87.6494
      96 -87.6509      97 -86.2314      98 -74.7972      99 -74.8091     100 -74.8130
     101 -74.8050     102 -74.8150     103 -74.8198     104 -74.8491     105 -74.8125
     106 -74.8310     107 -74.8280     108 -74.8405     109 -74.8267     110 -74.7978
     111 -74.8079     112 -74.8140     113 -74.8186     114 -74.8073     115 -74.8062
     116 -74.8373     117 -74.8103     118 -74.8343     119 -74.8240     120 -74.8205
     121 -74.8256     122 -38.1275     123 -38.1811     124 -38.1828     125 -38.1612
     126 -38.2024     127 -38.2129     128 -38.2215     129 -38.1995     130 -38.2310
     131 -38.1736     132 -38.2317     133 -38.2213     134 -38.1521     135 -38.1892
     136 -38.2013     137 -38.2027     138 -38.1903     139 -38.1843     140 -38.2319
     141 -38.1926     142 -38.2140     143 -38.2098     144 -38.1995     145 -38.2029
     146 -34.9952     147 -34.7122     148 -34.7079     149 -34.7039     150 -34.7078
     151 -34.9885     152 -34.9835     153 -34.6988     154 -34.6912     155 -34.6904
     156 -34.6914     157 -34.9706     158 -33.4657     159 -33.4624     160 -66.0264
     161 -66.0138     162 -52.1190     163 -52.1124     164 -52.1021     165 -52.0945
 
 
 
 E-fermi :   2.2520     XC(G=0):  -6.8035     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5135      2.00000
      2     -19.5076      2.00000
      3     -19.4864      2.00000
      4     -19.4809      2.00000
      5     -19.4793      2.00000
      6     -19.4733      2.00000
      7     -19.0266      2.00000
      8     -19.0239      2.00000
      9     -19.0192      2.00000
     10     -19.0180      2.00000
     11     -19.0169      2.00000
     12     -19.0155      2.00000
     13     -19.0153      2.00000
     14     -19.0113      2.00000
     15     -19.0109      2.00000
     16     -19.0100      2.00000
     17     -19.0030      2.00000
     18     -19.0028      2.00000
     19     -18.6027      2.00000
     20     -18.5971      2.00000
     21     -18.5926      2.00000
     22     -18.5902      2.00000
     23     -18.5540      2.00000
     24     -18.5521      2.00000
     25     -15.4211      2.00000
     26     -15.1988      2.00000
     27     -10.5055      2.00000
     28     -10.4515      2.00000
     29     -10.2412      2.00000
     30      -9.9127      2.00000
     31      -9.7716      2.00000
     32      -9.7711      2.00000
     33      -9.4630      2.00000
     34      -9.4619      2.00000
     35      -9.4451      2.00000
     36      -9.0400      2.00000
     37      -9.0387      2.00000
     38      -8.9271      2.00000
     39      -8.7476      2.00000
     40      -8.6178      2.00000
     41      -8.6166      2.00000
     42      -8.4014      2.00000
     43      -8.4008      2.00000
     44      -8.3567      2.00000
     45      -8.2911      2.00000
     46      -8.2896      2.00000
     47      -8.2652      2.00000
     48      -8.2640      2.00000
     49      -8.1297      2.00000
     50      -8.1283      2.00000
     51      -8.1272      2.00000
     52      -8.1239      2.00000
     53      -8.1107      2.00000
     54      -8.1096      2.00000
     55      -8.0995      2.00000
     56      -8.0507      2.00000
     57      -8.0474      2.00000
     58      -8.0336      2.00000
     59      -8.0321      2.00000
     60      -8.0295      2.00000
     61      -8.0277      2.00000
     62      -8.0245      2.00000
     63      -8.0225      2.00000
     64      -7.8177      2.00000
     65      -7.8170      2.00000
     66      -7.8155      2.00000
     67      -7.8132      2.00000
     68      -7.7932      2.00000
     69      -7.7875      2.00000
     70      -7.6856      2.00000
     71      -7.4403      2.00000
     72      -7.4371      2.00000
     73      -7.4034      2.00000
     74      -7.4030      2.00000
     75      -7.4020      2.00000
     76      -7.4007      2.00000
     77      -7.2050      2.00000
     78      -7.2007      2.00000
     79      -7.1929      2.00000
     80      -7.1886      2.00000
     81      -7.0075      2.00000
     82      -7.0056      2.00000
     83      -6.9763      2.00000
     84      -6.8872      2.00000
     85      -6.8863      2.00000
     86      -6.7834      2.00000
     87      -6.7830      2.00000
     88      -6.7815      2.00000
     89      -6.7813      2.00000
     90      -6.4462      2.00000
     91      -6.1900      2.00000
     92      -6.1861      2.00000
     93      -6.1702      2.00000
     94      -6.1624      2.00000
     95      -6.1288      2.00000
     96      -6.1086      2.00000
     97      -6.1001      2.00000
     98      -6.0525      2.00000
     99      -6.0514      2.00000
    100      -6.0488      2.00000
    101      -6.0478      2.00000
    102      -6.0470      2.00000
    103      -5.6905      2.00000
    104      -5.4797      2.00000
    105      -5.4741      2.00000
    106      -5.4335      2.00000
    107      -5.4261      2.00000
    108      -5.3867      2.00000
    109      -5.3855      2.00000
    110      -5.3834      2.00000
    111      -5.3831      2.00000
    112      -5.1187      2.00000
    113      -5.1184      2.00000
    114      -5.1181      2.00000
    115      -5.1180      2.00000
    116      -5.0847      2.00000
    117      -5.0132      2.00000
    118      -5.0126      2.00000
    119      -4.8644      2.00000
    120      -4.8625      2.00000
    121      -4.8596      2.00000
    122      -4.8579      2.00000
    123      -4.6918      2.00000
    124      -4.6908      2.00000
    125      -4.6874      2.00000
    126      -4.6831      2.00000
    127      -4.6692      2.00000
    128      -4.6626      2.00000
    129      -4.6616      2.00000
    130      -4.6580      2.00000
    131      -4.6542      2.00000
    132      -4.5132      2.00000
    133      -4.3929      2.00000
    134      -4.3897      2.00000
    135      -4.3450      2.00000
    136      -4.3435      2.00000
    137      -4.2635      2.00000
    138      -4.1561      2.00000
    139      -4.1503      2.00000
    140      -4.0832      2.00000
    141      -4.0824      2.00000
    142      -4.0579      2.00000
    143      -4.0080      2.00000
    144      -3.9771      2.00000
    145      -3.8791      2.00000
    146      -3.7329      2.00000
    147      -3.7308      2.00000
    148      -3.5942      2.00000
    149      -3.5923      2.00000
    150      -3.4132      2.00000
    151      -3.4082      2.00000
    152      -3.4021      2.00000
    153      -3.3960      2.00000
    154      -3.3936      2.00000
    155      -3.3924      2.00000
    156      -3.3900      2.00000
    157      -3.3662      2.00000
    158      -3.3526      2.00000
    159      -3.3504      2.00000
    160      -3.3485      2.00000
    161      -3.3465      2.00000
    162      -3.3282      2.00000
    163      -3.0921      2.00000
    164      -3.0913      2.00000
    165      -3.0372      2.00000
    166      -2.9197      2.00000
    167      -2.9172      2.00000
    168      -2.8443      2.00000
    169      -2.8393      2.00000
    170      -2.8377      2.00000
    171      -2.8334      2.00000
    172      -2.6800      2.00000
    173      -2.6774      2.00000
    174      -2.6722      2.00000
    175      -2.6691      2.00000
    176      -2.6429      2.00000
    177      -2.5693      2.00000
    178      -2.5231      2.00000
    179      -2.5043      2.00000
    180      -2.5025      2.00000
    181      -2.4475      2.00000
    182      -2.4429      2.00000
    183      -2.4390      2.00000
    184      -2.4361      2.00000
    185      -2.4332      2.00000
    186      -2.4284      2.00000
    187      -2.4264      2.00000
    188      -2.4247      2.00000
    189      -2.4218      2.00000
    190      -2.3954      2.00000
    191      -2.3701      2.00000
    192      -2.3307      2.00000
    193      -2.3266      2.00000
    194      -2.3249      2.00000
    195      -2.3218      2.00000
    196      -2.3074      2.00000
    197      -2.1080      2.00000
    198      -2.1068      2.00000
    199      -2.0887      2.00000
    200      -2.0884      2.00000
    201      -2.0498      2.00000
    202      -2.0424      2.00000
    203      -1.9719      2.00000
    204      -1.9711      2.00000
    205      -1.9703      2.00000
    206      -1.9700      2.00000
    207      -1.9134      2.00000
    208      -1.8627      2.00000
    209      -1.8626      2.00000
    210      -1.8611      2.00000
    211      -1.8598      2.00000
    212      -1.7788      2.00000
    213      -1.7787      2.00000
    214      -1.6690      2.00000
    215      -1.6662      2.00000
    216      -1.6363      2.00000
    217      -1.5972      2.00000
    218      -1.4958      2.00000
    219      -1.4576      2.00000
    220      -1.4573      2.00000
    221      -1.3458      2.00000
    222      -1.2909      2.00000
    223      -1.2901      2.00000
    224      -1.2883      2.00000
    225      -1.2570      2.00000
    226      -1.2564      2.00000
    227      -1.2220      2.00000
    228      -1.1040      2.00000
    229      -1.1036      2.00000
    230      -1.1027      2.00000
    231      -1.1019      2.00000
    232      -1.0706      2.00000
    233      -1.0694      2.00000
    234      -1.0510      2.00000
    235      -1.0491      2.00000
    236      -1.0480      2.00000
    237      -1.0471      2.00000
    238      -0.9198      2.00000
    239      -0.9181      2.00000
    240      -0.9053      2.00000
    241      -0.8945      2.00000
    242      -0.8893      2.00000
    243      -0.8882      2.00000
    244      -0.8037      2.00000
    245      -0.8034      2.00000
    246      -0.6025      2.00000
    247      -0.5999      2.00000
    248      -0.5150      2.00000
    249      -0.5142      2.00000
    250      -0.4664      2.00000
    251      -0.4655      2.00000
    252      -0.4514      2.00000
    253      -0.4504      2.00000
    254      -0.4497      2.00000
    255      -0.4489      2.00000
    256      -0.4428      2.00000
    257      -0.3504      2.00000
    258      -0.3475      2.00000
    259      -0.2987      2.00000
    260      -0.2964      2.00000
    261      -0.2407      2.00000
    262      -0.2391      2.00000
    263      -0.2386      2.00000
    264      -0.2368      2.00000
    265      -0.1140      2.00000
    266      -0.1134      2.00000
    267      -0.0260      2.00000
    268       0.0192      2.00000
    269       0.0219      2.00000
    270       0.0750      2.00000
    271       0.1147      2.00000
    272       0.1162      2.00000
    273       0.1170      2.00000
    274       0.1179      2.00000
    275       0.1597      2.00000
    276       0.1603      2.00000
    277       0.2585      2.00000
    278       0.2598      2.00000
    279       0.3520      2.00000
    280       0.3521      2.00000
    281       0.4229      2.00000
    282       0.4238      2.00000
    283       0.4971      2.00000
    284       0.4975      2.00000
    285       0.5064      2.00000
    286       0.5072      2.00000
    287       0.5721      2.00000
    288       0.6928      2.00000
    289       0.7736      2.00000
    290       0.7764      2.00000
    291       0.7870      2.00000
    292       0.7880      2.00000
    293       0.8932      2.00000
    294       1.0066      2.00000
    295       1.2958      2.00000
    296       1.4285      2.00000
    297       1.6649      2.00027
    298       2.0812      2.00509
    299       2.3102      0.52990
    300       2.4459     -0.04337
    301       2.4474     -0.04510
    302       2.5314     -0.06376
    303       2.5321     -0.06350
    304       2.5332     -0.06309
    305       2.5336     -0.06296
    306       2.5856     -0.03994
    307       2.8149     -0.00051
    308       2.8890     -0.00006
    309       2.8902     -0.00006
    310       2.9982     -0.00000
    311       3.0969     -0.00000
    312       3.0980     -0.00000
    313       3.1911     -0.00000
    314       3.1939     -0.00000
    315       3.2055     -0.00000
    316       3.2068     -0.00000
    317       3.2832     -0.00000
    318       3.2837     -0.00000
    319       3.2843     -0.00000
    320       3.2862     -0.00000
    321       3.2879     -0.00000
    322       3.3486     -0.00000
    323       3.3523     -0.00000
    324       3.3748     -0.00000
    325       3.3750     -0.00000
    326       3.4108     -0.00000
    327       3.4117     -0.00000
    328       3.4818     -0.00000
    329       3.4839     -0.00000
    330       3.4864     -0.00000
    331       3.4869     -0.00000
    332       3.4871     -0.00000
    333       3.4898     -0.00000
    334       3.5601     -0.00000
    335       3.5614     -0.00000
    336       3.5618     -0.00000
    337       3.5631     -0.00000
    338       3.6348     -0.00000
    339       3.6354     -0.00000
    340       3.6396     -0.00000
    341       3.6417     -0.00000
    342       3.8900     -0.00000
    343       3.8920     -0.00000
    344       4.0104     -0.00000
    345       4.0405     -0.00000
    346       4.0415     -0.00000
    347       4.0427     -0.00000
    348       4.0439     -0.00000
    349       4.1293     -0.00000
    350       4.1323     -0.00000
    351       4.1370     -0.00000
    352       4.1403     -0.00000
    353       4.1436     -0.00000
    354       4.1689     -0.00000
    355       4.3632     -0.00000
    356       4.3650     -0.00000
    357       4.3663     -0.00000
    358       4.3677     -0.00000
    359       4.3718     -0.00000
    360       4.3905     -0.00000
    361       4.4238     -0.00000
    362       4.4275     -0.00000
    363       4.4641     -0.00000
    364       4.4674     -0.00000
    365       4.5342     -0.00000
    366       4.5985     -0.00000
    367       4.7318     -0.00000
    368       4.7320     -0.00000
    369       4.7587     -0.00000
    370       4.7626     -0.00000
    371       4.8129     -0.00000
    372       4.8347     -0.00000
    373       4.8362     -0.00000
    374       4.9208     -0.00000
    375       4.9474     -0.00000
    376       4.9482     -0.00000
    377       4.9505     -0.00000
    378       4.9527     -0.00000
    379       4.9844     -0.00000
    380       4.9858     -0.00000
    381       5.0566     -0.00000
    382       5.0576     -0.00000
    383       5.0807     -0.00000
    384       5.0819     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3784      2.00000
      2     -19.3706      2.00000
      3     -19.3565      2.00000
      4     -19.3557      2.00000
      5     -19.3536      2.00000
      6     -19.3494      2.00000
      7     -19.3484      2.00000
      8     -19.3421      2.00000
      9     -19.3338      2.00000
     10     -19.3315      2.00000
     11     -19.3302      2.00000
     12     -19.3253      2.00000
     13     -18.7247      2.00000
     14     -18.7194      2.00000
     15     -18.7178      2.00000
     16     -18.7135      2.00000
     17     -18.7100      2.00000
     18     -18.7092      2.00000
     19     -18.7007      2.00000
     20     -18.6986      2.00000
     21     -18.6939      2.00000
     22     -18.6894      2.00000
     23     -18.6747      2.00000
     24     -18.6699      2.00000
     25     -15.4211      2.00000
     26     -15.1987      2.00000
     27     -10.5054      2.00000
     28     -10.4515      2.00000
     29      -9.7145      2.00000
     30      -9.7125      2.00000
     31      -9.3994      2.00000
     32      -9.3934      2.00000
     33      -9.2745      2.00000
     34      -9.2734      2.00000
     35      -9.2720      2.00000
     36      -9.2716      2.00000
     37      -8.9960      2.00000
     38      -8.9933      2.00000
     39      -8.9886      2.00000
     40      -8.9880      2.00000
     41      -8.9619      2.00000
     42      -8.9504      2.00000
     43      -8.7478      2.00000
     44      -8.6410      2.00000
     45      -8.6365      2.00000
     46      -8.6296      2.00000
     47      -8.6273      2.00000
     48      -8.4839      2.00000
     49      -8.4710      2.00000
     50      -8.2874      2.00000
     51      -8.2850      2.00000
     52      -8.2788      2.00000
     53      -8.2768      2.00000
     54      -8.0995      2.00000
     55      -8.0189      2.00000
     56      -8.0186      2.00000
     57      -8.0163      2.00000
     58      -8.0154      2.00000
     59      -7.9694      2.00000
     60      -7.9673      2.00000
     61      -7.9626      2.00000
     62      -7.9613      2.00000
     63      -7.9366      2.00000
     64      -7.9249      2.00000
     65      -7.6935      2.00000
     66      -7.6933      2.00000
     67      -7.6901      2.00000
     68      -7.6890      2.00000
     69      -7.6571      2.00000
     70      -7.6535      2.00000
     71      -7.6487      2.00000
     72      -7.6483      2.00000
     73      -7.2918      2.00000
     74      -7.2868      2.00000
     75      -7.2765      2.00000
     76      -7.2750      2.00000
     77      -7.2638      2.00000
     78      -7.2535      2.00000
     79      -7.2387      2.00000
     80      -7.2367      2.00000
     81      -7.2354      2.00000
     82      -7.2275      2.00000
     83      -7.2230      2.00000
     84      -7.2213      2.00000
     85      -7.2200      2.00000
     86      -7.2154      2.00000
     87      -6.5391      2.00000
     88      -6.5378      2.00000
     89      -6.5255      2.00000
     90      -6.5184      2.00000
     91      -6.1068      2.00000
     92      -6.1007      2.00000
     93      -6.0993      2.00000
     94      -6.0964      2.00000
     95      -6.0959      2.00000
     96      -6.0935      2.00000
     97      -6.0467      2.00000
     98      -6.0136      2.00000
     99      -6.0056      2.00000
    100      -6.0037      2.00000
    101      -6.0010      2.00000
    102      -5.9192      2.00000
    103      -5.9163      2.00000
    104      -5.4817      2.00000
    105      -5.4804      2.00000
    106      -5.3344      2.00000
    107      -5.3248      2.00000
    108      -5.3234      2.00000
    109      -5.3140      2.00000
    110      -4.9912      2.00000
    111      -4.9903      2.00000
    112      -4.9887      2.00000
    113      -4.9884      2.00000
    114      -4.8480      2.00000
    115      -4.8456      2.00000
    116      -4.8054      2.00000
    117      -4.8033      2.00000
    118      -4.8027      2.00000
    119      -4.8021      2.00000
    120      -4.6690      2.00000
    121      -4.5481      2.00000
    122      -4.5471      2.00000
    123      -4.5455      2.00000
    124      -4.5443      2.00000
    125      -4.3320      2.00000
    126      -4.3313      2.00000
    127      -4.3290      2.00000
    128      -4.3266      2.00000
    129      -4.2829      2.00000
    130      -4.2817      2.00000
    131      -4.2640      2.00000
    132      -4.2415      2.00000
    133      -4.2391      2.00000
    134      -4.2352      2.00000
    135      -4.2336      2.00000
    136      -4.0611      2.00000
    137      -3.9772      2.00000
    138      -3.9282      2.00000
    139      -3.9264      2.00000
    140      -3.9251      2.00000
    141      -3.9219      2.00000
    142      -3.8801      2.00000
    143      -3.6381      2.00000
    144      -3.6345      2.00000
    145      -3.5597      2.00000
    146      -3.5580      2.00000
    147      -3.5544      2.00000
    148      -3.5506      2.00000
    149      -3.2945      2.00000
    150      -3.2920      2.00000
    151      -3.2887      2.00000
    152      -3.2879      2.00000
    153      -3.2118      2.00000
    154      -3.2005      2.00000
    155      -3.1904      2.00000
    156      -3.1788      2.00000
    157      -3.0936      2.00000
    158      -3.0905      2.00000
    159      -3.0897      2.00000
    160      -3.0885      2.00000
    161      -3.0320      2.00000
    162      -2.9974      2.00000
    163      -2.9968      2.00000
    164      -2.9919      2.00000
    165      -2.9903      2.00000
    166      -2.9548      2.00000
    167      -2.9532      2.00000
    168      -2.9462      2.00000
    169      -2.9454      2.00000
    170      -2.8964      2.00000
    171      -2.8949      2.00000
    172      -2.8926      2.00000
    173      -2.8918      2.00000
    174      -2.8679      2.00000
    175      -2.8656      2.00000
    176      -2.7688      2.00000
    177      -2.7569      2.00000
    178      -2.7388      2.00000
    179      -2.7254      2.00000
    180      -2.6120      2.00000
    181      -2.6111      2.00000
    182      -2.4571      2.00000
    183      -2.4496      2.00000
    184      -2.3967      2.00000
    185      -2.3709      2.00000
    186      -2.3435      2.00000
    187      -2.3428      2.00000
    188      -2.3418      2.00000
    189      -2.3401      2.00000
    190      -2.3179      2.00000
    191      -2.3177      2.00000
    192      -2.3170      2.00000
    193      -2.3148      2.00000
    194      -2.1758      2.00000
    195      -2.1729      2.00000
    196      -2.1717      2.00000
    197      -2.1709      2.00000
    198      -2.1521      2.00000
    199      -2.1498      2.00000
    200      -2.1467      2.00000
    201      -2.1421      2.00000
    202      -2.1396      2.00000
    203      -2.1384      2.00000
    204      -2.1358      2.00000
    205      -2.1329      2.00000
    206      -2.0506      2.00000
    207      -2.0391      2.00000
    208      -2.0328      2.00000
    209      -1.9262      2.00000
    210      -1.9232      2.00000
    211      -1.9142      2.00000
    212      -1.8869      2.00000
    213      -1.8845      2.00000
    214      -1.8808      2.00000
    215      -1.8780      2.00000
    216      -1.7255      2.00000
    217      -1.7242      2.00000
    218      -1.7241      2.00000
    219      -1.7222      2.00000
    220      -1.6654      2.00000
    221      -1.6632      2.00000
    222      -1.6354      2.00000
    223      -1.6339      2.00000
    224      -1.6328      2.00000
    225      -1.6320      2.00000
    226      -1.6155      2.00000
    227      -1.6088      2.00000
    228      -1.5206      2.00000
    229      -1.5196      2.00000
    230      -1.5184      2.00000
    231      -1.5176      2.00000
    232      -1.4938      2.00000
    233      -1.3480      2.00000
    234      -1.3074      2.00000
    235      -1.3033      2.00000
    236      -1.2049      2.00000
    237      -1.2045      2.00000
    238      -1.2013      2.00000
    239      -1.2004      2.00000
    240      -1.1348      2.00000
    241      -1.1324      2.00000
    242      -1.0316      2.00000
    243      -1.0297      2.00000
    244      -1.0212      2.00000
    245      -1.0203      2.00000
    246      -0.9863      2.00000
    247      -0.9805      2.00000
    248      -0.9681      2.00000
    249      -0.9673      2.00000
    250      -0.9648      2.00000
    251      -0.9607      2.00000
    252      -0.8900      2.00000
    253      -0.6369      2.00000
    254      -0.6330      2.00000
    255      -0.5770      2.00000
    256      -0.5765      2.00000
    257      -0.5761      2.00000
    258      -0.5755      2.00000
    259      -0.5246      2.00000
    260      -0.5240      2.00000
    261      -0.5179      2.00000
    262      -0.5167      2.00000
    263      -0.5096      2.00000
    264      -0.5080      2.00000
    265      -0.5064      2.00000
    266      -0.5062      2.00000
    267      -0.3826      2.00000
    268      -0.3765      2.00000
    269      -0.2595      2.00000
    270      -0.2591      2.00000
    271      -0.2553      2.00000
    272      -0.2550      2.00000
    273      -0.1629      2.00000
    274      -0.1612      2.00000
    275      -0.0925      2.00000
    276      -0.0920      2.00000
    277      -0.0678      2.00000
    278      -0.0660      2.00000
    279       0.0194      2.00000
    280       0.0215      2.00000
    281       0.0293      2.00000
    282       0.0325      2.00000
    283       0.1040      2.00000
    284       0.1055      2.00000
    285       0.1088      2.00000
    286       0.1107      2.00000
    287       0.4271      2.00000
    288       0.4286      2.00000
    289       0.4308      2.00000
    290       0.4329      2.00000
    291       0.6011      2.00000
    292       0.6026      2.00000
    293       0.6037      2.00000
    294       0.6042      2.00000
    295       0.6527      2.00000
    296       0.6585      2.00000
    297       1.6604      2.00024
    298       2.0871      1.99215
    299       2.4955     -0.07090
    300       2.5021     -0.07072
    301       2.7615     -0.00187
    302       2.7633     -0.00179
    303       3.0145     -0.00000
    304       3.0193     -0.00000
    305       3.3170     -0.00000
    306       3.3199     -0.00000
    307       3.3210     -0.00000
    308       3.3210     -0.00000
    309       3.3227     -0.00000
    310       3.3266     -0.00000
    311       3.4204     -0.00000
    312       3.4209     -0.00000
    313       3.4222     -0.00000
    314       3.4236     -0.00000
    315       3.6476     -0.00000
    316       3.6513     -0.00000
    317       3.6654     -0.00000
    318       3.6684     -0.00000
    319       3.6699     -0.00000
    320       3.6716     -0.00000
    321       3.7006     -0.00000
    322       3.7051     -0.00000
    323       3.7140     -0.00000
    324       3.7183     -0.00000
    325       3.7760     -0.00000
    326       3.7801     -0.00000
    327       3.7841     -0.00000
    328       3.7876     -0.00000
    329       4.0624     -0.00000
    330       4.0653     -0.00000
    331       4.0689     -0.00000
    332       4.0712     -0.00000
    333       4.1137     -0.00000
    334       4.1162     -0.00000
    335       4.2074     -0.00000
    336       4.2093     -0.00000
    337       4.2227     -0.00000
    338       4.2254     -0.00000
    339       4.3972     -0.00000
    340       4.3981     -0.00000
    341       4.3997     -0.00000
    342       4.4015     -0.00000
    343       4.4980     -0.00000
    344       4.4999     -0.00000
    345       4.5000     -0.00000
    346       4.5011     -0.00000
    347       4.5016     -0.00000
    348       4.5042     -0.00000
    349       4.5512     -0.00000
    350       4.5521     -0.00000
    351       4.5532     -0.00000
    352       4.5543     -0.00000
    353       4.5954     -0.00000
    354       4.6083     -0.00000
    355       4.8294     -0.00000
    356       4.8302     -0.00000
    357       4.8354     -0.00000
    358       4.8364     -0.00000
    359       4.9559     -0.00000
    360       4.9616     -0.00000
    361       4.9998     -0.00000
    362       5.0004     -0.00000
    363       5.0006     -0.00000
    364       5.0011     -0.00000
    365       5.0044     -0.00000
    366       5.0071     -0.00000
    367       5.1340     -0.00000
    368       5.1345     -0.00000
    369       5.1410     -0.00000
    370       5.1420     -0.00000
    371       5.1580     -0.00000
    372       5.1676     -0.00000
    373       5.3207     -0.00000
    374       5.3327     -0.00000
    375       5.3586     -0.00000
    376       5.3616     -0.00000
    377       5.3646     -0.00000
    378       5.3657     -0.00000
    379       5.4215     -0.00000
    380       5.4221     -0.00000
    381       5.4256     -0.00000
    382       5.4283     -0.00000
    383       5.6495     -0.00000
    384       5.6521     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.861  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000  -0.000   7.933   0.000  -0.000
  0.000   0.000   0.000   4.255  -0.000   0.000   7.933  -0.000
 -0.000  -0.000  -0.000  -0.000   4.255  -0.000  -0.000   7.933
 -0.000  -0.000   7.933   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.933  -0.000   0.000  14.801  -0.000
 -0.000  -0.000  -0.000  -0.000   7.933  -0.000  -0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.001   0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.001  -0.003  -0.002   2.893   0.000   0.000  -0.648  -0.000
  0.000  -0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23767.12381-33864.67238 24188.08756    50.98976   -56.75957   102.65535
  Hartree 30629.23072-24680.85026 29932.94285    34.38243   -49.80772    72.86502
  E(xc)   -2174.02556 -2177.42100 -2171.02115     0.05821    -0.02198     0.08722
  Local  -61819.49302 51036.72483-61459.28043   -83.49148   105.67903  -173.24100
  n-local  2965.05640  2971.46406  2983.27548     0.60084     0.26276     0.67404
  augment  -398.21070  -385.29820  -397.61798    -0.05989     0.05370    -0.08673
  Kinetic  6762.71593  6818.68934  6610.59962    -2.38921     0.44628    -3.05193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.2514122    -19.0125951    -50.6630464      0.0906521     -0.1475096     -0.0980287
  in kB       -2.3293499     -8.4333479    -22.4724240      0.0402102     -0.0654303     -0.0434823
  external PRESSURE =     -11.0783739 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.298E-01 0.273E+02 0.174E+01   0.301E-01 -.272E+02 -.181E+01   -.248E-03 -.343E-01 0.826E-01   -.793E-05 -.213E-04 0.103E-03
   -.194E-01 -.163E+02 0.173E+01   0.195E-01 0.162E+02 -.167E+01   0.543E-03 0.604E-01 -.804E-01   0.156E-06 -.321E-04 0.102E-03
   -.301E-01 0.272E+02 0.164E+01   0.261E-01 -.271E+02 -.160E+01   0.302E-02 -.508E-01 -.757E-01   0.581E-05 -.698E-04 0.114E-03
   -.153E-01 -.166E+02 0.820E+00   0.129E-01 0.166E+02 -.860E+00   0.187E-02 0.583E-01 0.719E-01   -.204E-05 0.124E-04 -.373E-05
   0.733E+00 -.150E+03 -.381E+02   -.725E+00 0.149E+03 0.394E+02   -.201E-01 0.140E+01 -.125E+01   0.861E-04 -.146E-02 0.681E-03
   0.186E+01 0.166E+03 0.619E+02   -.185E+01 -.164E+03 -.631E+02   -.282E-01 -.138E+01 0.116E+01   -.192E-04 0.163E-02 -.460E-03
   0.214E+01 -.144E+03 0.653E+02   -.215E+01 0.143E+03 -.666E+02   -.328E-01 0.139E+01 0.127E+01   0.135E-03 -.107E-02 -.350E-03
   0.224E+01 0.169E+03 -.483E+02   -.225E+01 -.168E+03 0.496E+02   -.214E-01 -.140E+01 -.122E+01   0.181E-03 0.108E-02 0.125E-03
   0.388E-01 0.108E+03 0.661E+01   -.139E-01 -.109E+03 -.724E+01   -.966E-03 0.277E+00 0.596E+00   0.128E-03 0.624E-03 0.124E-03
   0.177E-01 -.101E+03 0.369E+01   0.851E-02 0.101E+03 -.309E+01   -.275E-01 -.250E+00 -.568E+00   0.203E-05 -.409E-03 0.101E-03
   0.318E+00 0.107E+03 0.200E+01   -.270E+00 -.107E+03 -.145E+01   -.675E-01 0.327E+00 -.534E+00   0.640E-04 0.708E-03 0.295E-03
   0.304E+00 -.103E+03 0.488E+01   -.259E+00 0.104E+03 -.542E+01   -.577E-01 -.280E+00 0.521E+00   -.340E-04 -.511E-03 -.560E-04
   -.824E-01 -.589E+02 0.314E+01   0.776E-01 0.589E+02 -.317E+01   0.687E-02 0.118E-01 0.685E-01   -.851E-05 -.185E-04 0.161E-03
   -.128E+00 0.712E+02 0.261E+01   0.106E+00 -.712E+02 -.258E+01   0.162E-01 0.272E-01 -.837E-01   0.580E-04 0.124E-03 -.285E-04
   -.883E-02 -.576E+02 0.340E+01   0.561E-02 0.575E+02 -.343E+01   0.755E-02 0.671E-01 -.118E-01   0.894E-05 0.832E-04 0.144E-03
   -.231E-01 0.721E+02 0.100E+01   0.257E-01 -.720E+02 -.971E+00   -.528E-03 -.636E-01 0.441E-02   0.139E-05 0.194E-04 0.942E-04
   -.361E-01 0.271E+02 -.817E+00   0.343E-01 -.271E+02 0.768E+00   0.462E-03 -.617E-01 0.724E-01   -.451E-05 0.139E-04 -.557E-04
   -.330E-01 -.145E+02 0.258E+00   0.323E-01 0.144E+02 -.205E+00   0.118E-02 0.506E-01 -.721E-01   -.205E-04 -.652E-04 -.686E-06
   -.141E-02 0.273E+02 -.145E+01   0.427E-02 -.273E+02 0.149E+01   -.284E-02 -.640E-01 -.650E-01   -.675E-05 -.863E-05 -.192E-04
   -.247E-01 -.148E+02 0.118E+01   0.231E-01 0.147E+02 -.123E+01   0.170E-02 0.595E-01 0.752E-01   0.959E-06 -.205E-04 0.228E-04
   0.733E-01 -.133E+03 -.581E+02   -.866E-01 0.132E+03 0.594E+02   0.360E-02 0.138E+01 -.123E+01   -.300E-04 -.148E-02 0.102E-02
   0.192E+01 0.151E+03 0.525E+02   -.184E+01 -.150E+03 -.537E+02   -.874E-01 -.137E+01 0.124E+01   0.143E-03 0.138E-02 -.483E-03
   0.116E+01 -.141E+03 0.402E+02   -.117E+01 0.140E+03 -.414E+02   -.501E-02 0.142E+01 0.126E+01   0.930E-04 -.775E-03 -.303E-03
   0.225E+01 0.153E+03 -.471E+02   -.224E+01 -.152E+03 0.483E+02   -.274E-01 -.136E+01 -.126E+01   0.981E-04 0.140E-02 0.593E-03
   -.371E-02 0.105E+03 -.214E+00   0.229E-01 -.105E+03 -.387E+00   -.177E-01 0.276E+00 0.573E+00   0.169E-04 0.515E-03 -.124E-03
   -.211E+00 -.896E+02 -.756E+00   0.229E+00 0.899E+02 0.138E+01   -.119E-01 -.307E+00 -.605E+00   -.104E-04 -.558E-03 -.514E-04
   0.288E+00 0.107E+03 -.599E+01   -.242E+00 -.107E+03 0.654E+01   -.531E-01 0.318E+00 -.527E+00   0.404E-04 0.572E-03 -.108E-04
   0.186E+00 -.919E+02 0.641E+01   -.144E+00 0.922E+02 -.695E+01   -.553E-01 -.289E+00 0.511E+00   0.589E-05 -.593E-03 -.181E-03
   -.970E-01 -.556E+02 -.177E+01   0.865E-01 0.556E+02 0.174E+01   0.104E-01 -.403E-02 0.670E-01   0.151E-04 -.118E-03 0.195E-04
   -.667E-01 0.686E+02 0.407E+00   0.749E-01 -.685E+02 -.398E+00   -.156E-02 -.127E-01 -.533E-01   0.129E-04 0.795E-04 -.832E-04
   -.402E-01 -.569E+02 -.259E+01   0.377E-01 0.568E+02 0.258E+01   0.445E-02 0.466E-01 -.213E-01   0.338E-06 -.115E-03 -.651E-04
   -.329E-01 0.690E+02 0.119E+01   0.252E-01 -.689E+02 -.115E+01   0.120E-01 -.599E-01 0.425E-02   0.318E-04 -.921E-04 -.915E-04
   -.126E-01 0.277E+02 -.106E+01   0.131E-01 -.276E+02 0.101E+01   -.438E-03 -.536E-01 0.830E-01   -.209E-05 0.736E-05 -.926E-04
   -.156E-01 -.160E+02 -.186E+01   0.147E-01 0.159E+02 0.191E+01   0.107E-02 0.617E-01 -.760E-01   -.881E-06 -.268E-04 -.660E-04
   -.148E-01 0.277E+02 -.105E+00   0.123E-01 -.277E+02 0.146E+00   0.572E-03 -.466E-01 -.774E-01   0.852E-05 -.322E-04 -.377E-04
   -.732E-02 -.154E+02 -.208E+01   0.705E-02 0.154E+02 0.204E+01   -.217E-03 0.525E-01 0.769E-01   -.651E-05 -.321E-04 -.796E-04
   0.139E+01 -.160E+03 -.609E+02   -.138E+01 0.159E+03 0.621E+02   -.188E-01 0.134E+01 -.125E+01   0.160E-03 -.570E-03 0.417E-03
   0.162E+01 0.163E+03 0.439E+02   -.163E+01 -.162E+03 -.451E+02   -.695E-02 -.134E+01 0.125E+01   -.427E-04 0.141E-02 -.104E-02
   0.213E+01 -.163E+03 0.506E+02   -.212E+01 0.162E+03 -.519E+02   -.367E-01 0.136E+01 0.129E+01   0.964E-04 -.331E-03 -.583E-04
   0.212E+01 0.160E+03 -.609E+02   -.213E+01 -.159E+03 0.622E+02   0.440E-02 -.140E+01 -.129E+01   0.197E-03 0.534E-03 -.136E-03
   0.169E+00 0.112E+03 -.748E+00   -.141E+00 -.112E+03 0.149E+00   -.187E-01 0.318E+00 0.569E+00   0.475E-04 0.668E-03 0.256E-04
   0.927E-01 -.997E+02 -.846E+01   -.660E-01 0.100E+03 0.905E+01   -.211E-01 -.270E+00 -.565E+00   0.216E-04 -.571E-03 -.941E-04
   0.233E+00 0.113E+03 -.245E+01   -.199E+00 -.113E+03 0.299E+01   -.427E-01 0.327E+00 -.504E+00   -.497E-04 0.658E-03 0.113E-03
   0.161E+00 -.963E+02 -.501E+01   -.123E+00 0.966E+02 0.443E+01   -.495E-01 -.333E+00 0.555E+00   -.111E-03 -.507E-03 -.100E-03
   -.304E-01 -.610E+02 -.241E+01   0.252E-01 0.610E+02 0.241E+01   0.653E-02 0.133E-01 0.583E-01   0.508E-04 -.507E-04 -.611E-04
   -.630E-01 0.712E+02 -.200E+01   0.561E-01 -.711E+02 0.200E+01   0.672E-02 -.307E-01 -.374E-01   0.385E-04 0.170E-03 -.112E-03
   0.166E-01 -.617E+02 -.204E+00   -.170E-01 0.616E+02 0.181E+00   0.529E-02 0.497E-01 -.323E-01   -.856E-05 0.290E-04 -.255E-05
   -.281E-02 0.705E+02 -.268E+01   0.894E-04 -.704E+02 0.271E+01   0.397E-02 -.723E-01 0.226E-01   0.233E-04 0.963E-04 -.656E-04
   0.266E-01 0.273E+02 0.178E+01   -.280E-01 -.273E+02 -.181E+01   0.142E-02 -.510E-01 0.608E-01   0.190E-04 -.727E-04 0.909E-04
   0.203E-01 -.163E+02 0.170E+01   -.203E-01 0.162E+02 -.167E+01   0.621E-03 0.565E-01 -.648E-01   0.662E-05 -.138E-04 0.108E-03
   0.285E-01 0.271E+02 0.165E+01   -.248E-01 -.271E+02 -.160E+01   -.219E-02 -.504E-01 -.762E-01   -.266E-05 -.439E-04 0.140E-03
   0.157E-01 -.166E+02 0.827E+00   -.138E-01 0.165E+02 -.867E+00   -.565E-03 0.587E-01 0.703E-01   0.684E-05 0.967E-06 0.668E-05
   0.441E+01 -.150E+03 -.370E+02   -.436E+01 0.149E+03 0.383E+02   -.528E-01 0.145E+01 -.135E+01   -.203E-03 -.116E-02 0.665E-03
   0.347E+01 0.166E+03 0.602E+02   -.346E+01 -.164E+03 -.616E+02   -.127E-01 -.146E+01 0.133E+01   -.258E-03 0.144E-02 -.423E-03
   0.173E+01 -.140E+03 0.661E+02   -.178E+01 0.139E+03 -.674E+02   0.588E-01 0.136E+01 0.127E+01   0.175E-03 -.144E-02 -.414E-03
   0.253E+01 0.169E+03 -.481E+02   -.252E+01 -.167E+03 0.494E+02   -.527E-03 -.142E+01 -.128E+01   0.287E-03 0.916E-03 -.143E-03
   0.647E+00 0.109E+03 0.722E+01   -.632E+00 -.109E+03 -.772E+01   -.190E-01 0.335E+00 0.477E+00   -.755E-04 0.820E-03 0.101E-03
   0.610E+00 -.101E+03 0.352E+01   -.589E+00 0.101E+03 -.299E+01   -.280E-01 -.337E+00 -.523E+00   -.334E-04 -.652E-03 0.210E-03
   0.522E+00 0.106E+03 0.212E+01   -.478E+00 -.106E+03 -.152E+01   -.992E-02 0.333E+00 -.590E+00   -.557E-04 0.713E-03 0.315E-03
   0.350E+00 -.103E+03 0.495E+01   -.325E+00 0.103E+03 -.551E+01   -.612E-02 -.298E+00 0.543E+00   0.104E-03 -.557E-03 -.562E-05
   0.105E+00 -.590E+02 0.332E+01   -.114E+00 0.590E+02 -.329E+01   0.871E-02 0.641E-01 0.558E-02   0.164E-04 0.717E-04 0.642E-04
   0.241E-01 0.715E+02 0.226E+01   -.405E-01 -.714E+02 -.231E+01   0.128E-01 -.757E-01 0.143E-01   -.176E-04 0.352E-04 0.106E-03
   0.208E-01 -.573E+02 0.353E+01   -.376E-01 0.572E+02 -.353E+01   0.115E-01 0.252E-01 -.431E-01   0.214E-04 0.151E-05 0.177E-03
   0.468E-01 0.720E+02 0.101E+01   -.538E-01 -.720E+02 -.980E+00   0.587E-02 -.547E-01 0.771E-02   0.167E-04 0.343E-04 -.813E-05
   0.353E-01 0.271E+02 -.802E+00   -.354E-01 -.271E+02 0.764E+00   -.703E-03 -.485E-01 0.702E-01   0.105E-04 0.959E-05 -.613E-04
   0.328E-01 -.146E+02 0.235E+00   -.327E-01 0.145E+02 -.203E+00   0.659E-03 0.616E-01 -.612E-01   0.282E-04 -.185E-04 0.108E-04
   0.429E-02 0.272E+02 -.145E+01   -.483E-02 -.272E+02 0.150E+01   0.106E-02 -.549E-01 -.695E-01   0.107E-04 0.680E-05 -.232E-04
   0.257E-01 -.147E+02 0.118E+01   -.241E-01 0.147E+02 -.122E+01   -.195E-03 0.598E-01 0.777E-01   0.146E-05 -.241E-05 -.128E-04
   0.473E+01 -.136E+03 -.578E+02   -.474E+01 0.134E+03 0.591E+02   0.995E-02 0.140E+01 -.129E+01   -.138E-03 -.837E-03 0.531E-03
   0.349E+01 0.151E+03 0.514E+02   -.347E+01 -.150E+03 -.527E+02   -.269E-01 -.141E+01 0.135E+01   -.168E-03 0.111E-02 -.312E-03
   0.377E+01 -.138E+03 0.391E+02   -.375E+01 0.136E+03 -.404E+02   -.326E-01 0.143E+01 0.130E+01   0.235E-03 -.567E-03 -.104E-03
   0.192E+01 0.152E+03 -.483E+02   -.198E+01 -.151E+03 0.496E+02   0.639E-01 -.140E+01 -.122E+01   0.101E-03 0.143E-02 0.465E-03
   0.690E+00 0.105E+03 -.924E-01   -.649E+00 -.105E+03 -.451E+00   -.411E-01 0.292E+00 0.512E+00   -.184E-04 0.567E-03 -.150E-03
   0.745E+00 -.903E+02 -.142E+01   -.730E+00 0.906E+02 0.195E+01   -.202E-01 -.323E+00 -.506E+00   0.114E-04 -.704E-03 -.134E-04
   0.322E+00 0.106E+03 -.572E+01   -.315E+00 -.106E+03 0.631E+01   0.670E-02 0.321E+00 -.564E+00   0.275E-04 0.518E-03 0.518E-04
   0.435E+00 -.909E+02 0.633E+01   -.407E+00 0.912E+02 -.691E+01   -.168E-01 -.281E+00 0.565E+00   0.440E-04 -.570E-03 -.155E-03
   0.103E+00 -.559E+02 -.153E+01   -.112E+00 0.558E+02 0.157E+01   0.875E-02 0.671E-01 0.537E-02   -.220E-04 -.881E-04 -.983E-04
   0.114E+00 0.686E+02 0.352E+00   -.120E+00 -.685E+02 -.379E+00   0.241E-02 -.305E-01 -.167E-01   -.171E-05 0.287E-04 -.626E-04
   0.576E-01 -.568E+02 -.262E+01   -.716E-01 0.567E+02 0.261E+01   0.131E-01 0.567E-01 -.190E-01   0.586E-04 -.126E-03 0.131E-04
   -.678E-01 0.687E+02 0.103E+01   0.343E-01 -.686E+02 -.104E+01   0.181E-01 -.290E-03 0.537E-01   -.179E-05 0.147E-04 -.804E-04
   0.151E-01 0.277E+02 -.105E+01   -.129E-01 -.276E+02 0.101E+01   -.986E-03 -.567E-01 0.779E-01   0.861E-05 -.361E-04 -.108E-03
   0.161E-01 -.160E+02 -.186E+01   -.153E-01 0.159E+02 0.190E+01   -.356E-03 0.555E-01 -.748E-01   0.957E-05 -.342E-04 -.549E-04
   0.130E-01 0.277E+02 -.104E+00   -.131E-01 -.276E+02 0.144E+00   0.891E-04 -.460E-01 -.772E-01   -.289E-06 -.712E-04 -.269E-04
   0.839E-02 -.154E+02 -.209E+01   -.804E-02 0.154E+02 0.205E+01   0.925E-03 0.564E-01 0.799E-01   0.151E-04 -.129E-04 -.861E-04
   0.275E+01 -.161E+03 -.604E+02   -.277E+01 0.159E+03 0.617E+02   0.215E-01 0.139E+01 -.130E+01   0.391E-04 -.232E-03 0.124E-03
   0.340E+01 0.164E+03 0.436E+02   -.341E+01 -.163E+03 -.449E+02   -.123E-02 -.145E+01 0.132E+01   -.544E-04 0.960E-03 -.643E-03
   0.234E+01 -.163E+03 0.509E+02   -.232E+01 0.161E+03 -.522E+02   -.368E-01 0.140E+01 0.129E+01   0.293E-03 -.131E-03 0.647E-04
   0.310E+01 0.159E+03 -.611E+02   -.305E+01 -.157E+03 0.624E+02   -.496E-01 -.144E+01 -.128E+01   0.156E-03 0.683E-03 -.112E-03
   0.482E+00 0.112E+03 -.443E+00   -.452E+00 -.112E+03 -.943E-01   -.198E-01 0.320E+00 0.497E+00   0.371E-04 0.739E-03 -.135E-03
   0.545E+00 -.999E+02 -.856E+01   -.506E+00 0.100E+03 0.911E+01   -.347E-01 -.272E+00 -.516E+00   0.628E-04 -.639E-03 0.272E-04
   0.344E+00 0.113E+03 -.254E+01   -.332E+00 -.113E+03 0.309E+01   -.101E-01 0.301E+00 -.516E+00   0.698E-04 0.700E-03 0.138E-03
   0.407E+00 -.958E+02 -.510E+01   -.403E+00 0.961E+02 0.454E+01   0.615E-03 -.314E+00 0.530E+00   0.135E-03 -.544E-03 -.623E-04
   0.426E-01 -.610E+02 -.239E+01   -.546E-01 0.610E+02 0.240E+01   0.100E-01 0.142E-01 0.460E-01   0.851E-06 -.550E-04 -.724E-04
   0.452E-01 0.714E+02 -.210E+01   -.627E-01 -.713E+02 0.208E+01   0.139E-01 -.658E-01 -.813E-02   0.202E-04 0.111E-03 -.534E-04
   0.332E-02 -.616E+02 -.178E+00   -.179E-01 0.616E+02 0.157E+00   0.101E-01 0.484E-01 -.356E-01   0.201E-04 0.123E-04 0.330E-04
   0.198E-01 0.703E+02 -.288E+01   -.298E-01 -.702E+02 0.287E+01   0.917E-02 -.327E-01 0.615E-01   -.186E-04 0.697E-04 -.868E-04
   -.113E+03 -.721E+02 0.125E+02   0.115E+03 0.720E+02 -.127E+02   -.204E+01 0.155E+00 0.111E+00   0.666E-03 0.206E-03 0.186E-02
   -.287E+02 0.525E+03 0.712E+02   0.523E+02 -.546E+03 -.770E+02   -.236E+02 0.209E+02 0.574E+01   -.140E-02 -.201E-02 0.379E-02
   -.267E+02 0.546E+03 -.466E+02   0.506E+02 -.567E+03 0.528E+02   -.239E+02 0.209E+02 -.621E+01   0.202E-02 -.299E-03 -.430E-03
   -.296E+02 0.502E+03 0.396E+02   0.538E+02 -.522E+03 -.457E+02   -.242E+02 0.206E+02 0.611E+01   0.226E-02 -.169E-02 -.786E-03
   -.270E+02 0.516E+03 -.300E+02   0.507E+02 -.538E+03 0.365E+02   -.237E+02 0.213E+02 -.661E+01   0.211E-02 0.188E-02 -.312E-03
   -.280E+02 0.540E+03 0.339E+02   0.521E+02 -.561E+03 -.401E+02   -.241E+02 0.207E+02 0.627E+01   0.919E-03 -.394E-02 -.108E-02
   -.282E+02 0.518E+03 -.676E+02   0.524E+02 -.539E+03 0.741E+02   -.242E+02 0.210E+02 -.644E+01   0.306E-02 -.718E-03 -.137E-03
   -.237E+02 0.529E+03 0.721E+02   0.480E+02 -.549E+03 -.784E+02   -.244E+02 0.201E+02 0.633E+01   -.271E-02 -.217E-02 -.625E-03
   -.270E+02 0.545E+03 -.482E+02   0.511E+02 -.566E+03 0.546E+02   -.241E+02 0.208E+02 -.628E+01   0.614E-02 0.209E-02 0.233E-02
   -.238E+02 0.505E+03 0.395E+02   0.483E+02 -.526E+03 -.459E+02   -.245E+02 0.204E+02 0.636E+01   0.227E-03 -.183E-02 -.428E-03
   -.254E+02 0.508E+03 -.295E+02   0.492E+02 -.529E+03 0.353E+02   -.238E+02 0.205E+02 -.577E+01   0.268E-02 0.261E-02 -.221E-02
   -.246E+02 0.541E+03 0.345E+02   0.490E+02 -.561E+03 -.410E+02   -.243E+02 0.204E+02 0.651E+01   -.740E-03 -.646E-03 -.425E-03
   -.257E+02 0.511E+03 -.685E+02   0.501E+02 -.531E+03 0.747E+02   -.244E+02 0.204E+02 -.615E+01   0.537E-02 0.154E-02 -.426E-03
   -.299E+02 -.523E+03 -.172E+02   0.537E+02 0.544E+03 0.232E+02   -.238E+02 -.209E+02 -.597E+01   0.169E-02 0.123E-02 0.206E-02
   -.283E+02 -.488E+03 0.715E+02   0.523E+02 0.509E+03 -.780E+02   -.240E+02 -.211E+02 0.645E+01   0.205E-02 -.133E-02 0.645E-03
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   -.250E+02 -.469E+03 0.732E+02   0.491E+02 0.490E+03 -.792E+02   -.241E+02 -.210E+02 0.598E+01   0.480E-02 -.290E-02 0.144E-02
   -.167E+02 -.474E+03 -.492E+02   0.411E+02 0.495E+03 0.555E+02   -.244E+02 -.203E+02 -.628E+01   -.119E-02 0.112E-02 0.401E-02
   -.238E+02 -.493E+03 0.854E+01   0.481E+02 0.513E+03 -.148E+02   -.243E+02 -.205E+02 0.621E+01   0.485E-02 -.271E-03 -.147E-02
   -.235E+02 -.527E+03 -.781E+02   0.477E+02 0.547E+03 0.842E+02   -.242E+02 -.206E+02 -.607E+01   0.206E-02 0.199E-02 0.133E-02
   -.262E+02 -.539E+03 0.605E+02   0.502E+02 0.560E+03 -.667E+02   -.240E+02 -.207E+02 0.612E+01   0.598E-02 0.984E-04 -.135E-02
   0.409E+02 0.885E+02 -.277E+02   -.462E+02 -.891E+02 0.323E+02   0.528E+01 0.630E+00 -.470E+01   0.145E-05 0.399E-03 0.171E-03
   0.420E+02 0.940E+02 0.316E+02   -.473E+02 -.947E+02 -.364E+02   0.532E+01 0.691E+00 0.478E+01   0.323E-03 0.329E-03 0.199E-03
   0.423E+02 0.876E+02 -.340E+02   -.476E+02 -.883E+02 0.387E+02   0.536E+01 0.749E+00 -.473E+01   -.469E-03 0.688E-04 0.508E-03
   0.412E+02 0.892E+02 0.363E+02   -.465E+02 -.898E+02 -.411E+02   0.528E+01 0.633E+00 0.478E+01   -.122E-03 0.473E-03 -.338E-04
   0.426E+02 0.943E+02 -.335E+02   -.480E+02 -.951E+02 0.383E+02   0.539E+01 0.762E+00 -.476E+01   -.532E-03 0.161E-03 0.464E-03
   0.422E+02 0.886E+02 0.296E+02   -.476E+02 -.893E+02 -.344E+02   0.538E+01 0.711E+00 0.480E+01   0.209E-03 0.108E-03 0.128E-03
   0.433E+02 0.936E+02 -.276E+02   -.487E+02 -.944E+02 0.323E+02   0.536E+01 0.901E+00 -.472E+01   -.408E-04 0.379E-03 0.118E-04
   0.424E+02 0.946E+02 0.312E+02   -.478E+02 -.953E+02 -.360E+02   0.535E+01 0.737E+00 0.479E+01   0.148E-03 0.341E-03 -.668E-05
   0.435E+02 0.899E+02 -.341E+02   -.490E+02 -.907E+02 0.389E+02   0.543E+01 0.841E+00 -.475E+01   -.265E-03 0.848E-04 0.257E-03
   0.426E+02 0.896E+02 0.346E+02   -.479E+02 -.904E+02 -.392E+02   0.534E+01 0.774E+00 0.466E+01   -.483E-04 0.443E-03 -.602E-04
   0.432E+02 0.955E+02 -.341E+02   -.486E+02 -.963E+02 0.389E+02   0.539E+01 0.812E+00 -.478E+01   -.177E-03 0.304E-03 0.626E-04
   0.436E+02 0.893E+02 0.286E+02   -.491E+02 -.901E+02 -.334E+02   0.543E+01 0.821E+00 0.474E+01   -.277E-04 0.143E-03 -.119E-03
   0.416E+02 -.909E+02 0.362E+02   -.469E+02 0.916E+02 -.409E+02   0.532E+01 -.673E+00 0.472E+01   -.626E-03 -.229E-03 -.637E-03
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   0.424E+02 -.805E+02 0.332E+02   -.478E+02 0.813E+02 -.379E+02   0.544E+01 -.780E+00 0.470E+01   -.536E-03 -.185E-03 -.397E-03
   0.421E+02 -.893E+02 -.379E+02   -.476E+02 0.901E+02 0.426E+02   0.541E+01 -.760E+00 -.474E+01   -.218E-03 -.121E-03 0.177E-03
   0.424E+02 -.891E+02 0.251E+02   -.478E+02 0.898E+02 -.299E+02   0.539E+01 -.721E+00 0.473E+01   -.207E-03 0.269E-05 -.266E-03
   0.420E+02 -.926E+02 -.294E+02   -.474E+02 0.932E+02 0.342E+02   0.535E+01 -.661E+00 -.478E+01   0.279E-03 -.303E-03 -.245E-03
   0.438E+02 -.949E+02 0.359E+02   -.492E+02 0.958E+02 -.406E+02   0.543E+01 -.897E+00 0.473E+01   -.457E-03 -.222E-03 -.327E-03
   0.442E+02 -.805E+02 -.285E+02   -.496E+02 0.812E+02 0.333E+02   0.539E+01 -.686E+00 -.472E+01   -.188E-03 -.339E-03 0.298E-03
   0.441E+02 -.854E+02 0.330E+02   -.495E+02 0.862E+02 -.377E+02   0.539E+01 -.865E+00 0.473E+01   -.277E-03 -.247E-03 -.778E-04
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   0.433E+02 -.911E+02 0.260E+02   -.487E+02 0.919E+02 -.307E+02   0.540E+01 -.769E+00 0.472E+01   0.176E-03 -.105E-03 0.116E-03
   0.430E+02 -.936E+02 -.280E+02   -.484E+02 0.944E+02 0.327E+02   0.539E+01 -.777E+00 -.473E+01   0.364E-03 -.225E-03 -.265E-03
   -.133E+02 -.418E+02 0.736E+01   0.147E+02 0.463E+02 -.102E+02   -.143E+01 -.457E+01 0.283E+01   -.953E-04 -.675E-04 0.213E-03
   0.599E+02 -.161E+02 -.386E+02   -.650E+02 0.167E+02 0.401E+02   0.511E+01 -.627E+00 -.157E+01   0.314E-04 0.365E-04 0.781E-04
   -.335E+02 -.105E+02 -.715E+02   0.365E+02 0.105E+02 0.759E+02   -.302E+01 0.968E-01 -.443E+01   0.348E-04 -.132E-03 -.101E-03
   -.310E+02 -.246E+02 -.689E+02   0.340E+02 0.239E+02 0.733E+02   -.299E+01 0.651E+00 -.440E+01   0.380E-05 0.120E-03 -.126E-03
   0.626E+02 -.280E+02 -.366E+02   -.677E+02 0.280E+02 0.381E+02   0.516E+01 0.302E-01 -.156E+01   0.132E-03 -.207E-04 0.123E-03
   -.394E+01 0.296E+01 0.126E+02   0.474E+01 -.748E+01 -.157E+02   -.787E+00 0.451E+01 0.317E+01   -.103E-03 0.169E-03 0.393E-03
   -.182E+02 -.377E+02 -.965E+01   0.204E+02 0.420E+02 0.124E+02   -.218E+01 -.431E+01 -.275E+01   -.212E-03 0.635E-05 0.329E-03
   -.183E+02 -.954E+01 0.760E+02   0.201E+02 0.982E+01 -.810E+02   -.186E+01 -.253E+00 0.502E+01   -.172E-03 -.131E-03 0.450E-03
   0.641E+02 -.139E+02 0.200E+02   -.695E+02 0.147E+02 -.202E+02   0.533E+01 -.746E+00 0.226E+00   0.192E-03 0.582E-04 0.277E-03
   0.667E+02 -.248E+02 0.225E+02   -.721E+02 0.247E+02 -.228E+02   0.539E+01 0.388E-01 0.251E+00   0.338E-03 -.166E-03 0.987E-04
   -.158E+02 -.241E+02 0.779E+02   0.176E+02 0.240E+02 -.829E+02   -.183E+01 0.152E+00 0.504E+01   -.231E-03 -.667E-04 0.455E-03
   -.979E+01 0.532E+01 -.323E+01   0.114E+02 -.100E+02 0.563E+01   -.160E+01 0.474E+01 -.242E+01   -.240E-03 -.666E-04 0.395E-04
   -.386E+02 -.267E+02 0.289E+01   0.404E+02 0.292E+02 -.297E+01   -.180E+01 -.245E+01 0.727E-01   -.886E-05 -.138E-03 0.483E-03
   -.343E+02 -.105E+02 0.542E+01   0.357E+02 0.783E+01 -.568E+01   -.143E+01 0.267E+01 0.251E+00   -.708E-04 0.217E-03 0.429E-03
   -.233E+02 -.986E+02 -.229E+02   0.269E+02 0.986E+02 0.144E+02   -.360E+01 -.604E-01 0.852E+01   0.687E-02 -.569E-03 0.402E-02
   -.308E+02 -.854E+02 0.317E+02   0.373E+02 0.847E+02 -.249E+02   -.647E+01 0.652E+00 -.672E+01   0.556E-02 -.200E-03 -.284E-02
   0.156E+02 -.111E+03 -.130E+03   -.162E+02 0.114E+03 0.132E+03   0.562E+00 -.272E+01 -.218E+01   0.688E-03 0.908E-03 0.130E-02
   0.337E+02 -.466E+02 -.118E+03   -.346E+02 0.438E+02 0.120E+03   0.941E+00 0.281E+01 -.195E+01   0.969E-03 -.119E-02 0.120E-02
   0.348E+02 -.103E+03 0.110E+03   -.359E+02 0.106E+03 -.112E+03   0.107E+01 -.294E+01 0.170E+01   -.240E-03 0.929E-03 -.188E-03
   0.520E+02 -.388E+02 0.123E+03   -.534E+02 0.361E+02 -.125E+03   0.144E+01 0.267E+01 0.189E+01   -.402E-03 -.124E-02 -.119E-02
 -----------------------------------------------------------------------------------------------
   0.457E+03 -.112E+00 -.168E+01   0.220E-12 0.188E-11 -.213E-12   -.457E+03 0.275E+00 0.177E+01   0.642E-01 0.778E-02 0.182E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.000374      0.002731      0.017743
      0.00000     12.39458      3.05075         0.001000      0.010699     -0.020022
      1.93346     10.46111      5.78509        -0.000612     -0.013277     -0.035420
      1.93346     12.39458      1.68358        -0.000164      0.017309      0.030625
      0.03618     18.24031      4.40697        -0.011479     -0.014199     -0.024511
      0.03055      4.61941      3.06526        -0.016176      0.027797     -0.005776
      1.97144     18.24553      5.79643        -0.040571     -0.001270      0.003536
      1.96394      4.61056      1.67300        -0.031137     -0.003235      0.006006
     -0.00649      6.59867      4.41020         0.024421     -0.034697     -0.034118
      0.00181     16.25973      3.06038        -0.000906      0.049352      0.027150
      1.93284      6.58937      5.79518        -0.018948      0.009907      0.017413
      1.93701     16.26554      1.67096        -0.012080      0.007420     -0.015876
      0.00000     14.32804      4.41792         0.002421     -0.045520      0.040664
      0.00000      8.52765      3.05075        -0.005089      0.073581     -0.045285
      1.93346     14.32804      5.78509         0.004712     -0.024984     -0.039664
      1.93346      8.52765      1.68358         0.002443      0.023159      0.032889
      0.00000     10.46111      9.88659        -0.000958     -0.012265      0.023030
      0.00000     12.39458      8.51942         0.000806      0.009933     -0.020034
      1.93346     10.46111     11.25376         0.000387     -0.015625     -0.028426
      1.93346     12.39458      7.15225         0.000479      0.015774      0.032096
      0.03134     18.22926      9.88230        -0.009312      0.008988     -0.015621
      0.03717      4.61802      8.52441        -0.013482     -0.000990      0.015198
      1.96633     18.23865     11.26744        -0.020717     -0.000283      0.000992
      1.97291      4.61249      7.14065        -0.022187      0.014015     -0.000215
      0.00224      6.59260      9.87401         0.001896     -0.011368     -0.028289
      0.00022     16.26046      8.52982         0.006429      0.001960      0.019758
      1.93574      6.58931     11.26512        -0.006499     -0.000327      0.022386
      1.93678     16.26594      7.14212        -0.013534      0.005463     -0.028914
      0.00000     14.32804      9.88659         0.000294     -0.057870      0.044719
      0.00000      8.52765      8.51942         0.007058      0.043105     -0.044519
      1.93346     14.32804     11.25376         0.002362     -0.039861     -0.037831
      1.93346      8.52765      7.15225         0.004775      0.032088      0.036221
      0.00000     10.46111     15.35526         0.000486     -0.010271      0.032831
      0.00000     12.39458     13.98809         0.000517      0.015739     -0.029116
      1.93346     10.46111      0.31642        -0.001580     -0.005869     -0.037277
      1.93346     12.39458     12.62092        -0.000124      0.011154      0.036775
      0.03774     18.23887     15.35004        -0.014702     -0.000998     -0.007502
      0.03274      4.62307     13.98932        -0.011552      0.000218      0.019780
      1.97482     18.24589      0.32763        -0.025384     -0.016100      0.006823
      1.96964      4.61018     12.60771        -0.000381      0.009750     -0.007700
     -0.00035      6.59193     15.34541         0.009233      0.002948     -0.029641
      0.00152     16.26339     14.00107         0.006024      0.008996      0.025292
      1.93434      6.58791      0.32763        -0.008508      0.020926      0.044622
      1.93632     16.26318     12.61177        -0.010918     -0.009243     -0.019961
      0.00000     14.32804     15.35526         0.001729     -0.048690      0.057290
      0.00000      8.52765     13.98809         0.000160      0.044375     -0.036620
      1.93346     14.32804      0.31642         0.005297     -0.025122     -0.056483
      1.93346      8.52765     12.62092         0.001642      0.020831      0.052940
      3.86693     10.46111      4.41792         0.000384     -0.004320      0.034117
      3.86693     12.39458      3.05075         0.000966      0.014169     -0.034121
      5.80039     10.46111      5.78509         0.001840     -0.010271     -0.030528
      5.80039     12.39458      1.68358         0.001718      0.016534      0.029885
      3.90182     18.24293      4.40434         0.001440      0.008768      0.013866
      3.89646      4.60613      3.06273         0.002268     -0.003805     -0.036401
      5.83247     18.24042      5.79320         0.012494     -0.016830      0.001077
      5.83030      4.60778      1.67258         0.012692      0.011347      0.003947
      3.86316      6.58496      4.40323        -0.003304      0.039603     -0.023389
      3.86817     16.26632      3.06300        -0.007068     -0.019933      0.003230
      5.79156      6.59342      5.79712         0.034590      0.003769      0.009534
      5.79971     16.26480      1.67146         0.019168      0.007574     -0.010651
      3.86693     14.32804      4.41792         0.000285     -0.019149      0.040091
      3.86693      8.52765      3.05075        -0.003191      0.017043     -0.041483
      5.80039     14.32804      5.78509        -0.004926     -0.048187     -0.049633
      5.80039      8.52765      1.68358        -0.000813      0.031469      0.037889
      3.86693     10.46111      9.88659        -0.000418     -0.015148      0.031474
      3.86693     12.39458      8.51942         0.001117      0.015010     -0.029585
      5.80039     10.46111     11.25376         0.000895     -0.011669     -0.023235
      5.80039     12.39458      7.15225         0.001795      0.014861      0.028599
      3.89817     18.24494      9.87934        -0.001330     -0.020742      0.010448
      3.90299      4.61625      8.53047        -0.006583     -0.007285      0.009870
      5.83171     18.23941     11.26871        -0.010677     -0.006881      0.003996
      5.83152      4.61930      7.14117         0.004197      0.030886      0.009043
      3.86676      6.59196      9.87473         0.000627     -0.000461     -0.031750
      3.86889     16.26886      8.53323        -0.005210     -0.029453      0.024832
      5.79998      6.59703     11.25993         0.013869     -0.019983      0.025102
      5.79993     16.26318      7.14016         0.011676      0.024033     -0.013016
      3.86693     14.32804      9.88659         0.000689     -0.018235      0.039984
      3.86693      8.52765      8.51942        -0.003154      0.044526     -0.044820
      5.80039     14.32804     11.25376        -0.000513     -0.037941     -0.035710
      5.80039      8.52765      7.15225        -0.015051      0.060923      0.049471
      3.86693     10.46111     15.35526         0.001585     -0.012925      0.038064
      3.86693     12.39458     13.98809         0.000894      0.017434     -0.034118
      5.80039     10.46111      0.31642         0.000398     -0.005975     -0.037689
      5.80039     12.39458     12.62092         0.001662      0.011625      0.034463
      3.90413     18.24323     15.34307         0.001191     -0.012333     -0.002597
      3.90243      4.61513     13.99512        -0.005701      0.004327      0.011569
      5.83615     18.24422      0.32897        -0.019128     -0.027617     -0.007663
      5.83373      4.62277     12.60362        -0.002956      0.000113      0.000253
      3.86660      6.58907     15.34543         0.010788      0.012294     -0.041109
      3.86784     16.26344     14.00129         0.005432      0.008572      0.031256
      5.79972      6.58861      0.32875         0.002685     -0.006676      0.036245
      5.80042     16.26246     12.61333         0.004461      0.006098     -0.030941
      3.86693     14.32804     15.35526        -0.001599     -0.050355      0.061294
      3.86693      8.52765     13.98809        -0.003178      0.025627     -0.034689
      5.80039     14.32804      0.31642        -0.004045     -0.027698     -0.057059
      5.80039      8.52765     12.62092        -0.000417      0.048129      0.058270
      7.34763     24.93221      8.61192        -0.122591      0.009236     -0.067133
      0.10747      3.33938      4.16883         0.014747     -0.034490     -0.011289
      2.03629      3.31634      0.58532         0.016137     -0.027352     -0.009248
      0.11626      3.32187      9.60997        -0.021909     -0.029102      0.001965
      2.05117      3.30934      6.06420        -0.011878     -0.014577     -0.035038
      0.10580      3.32386     15.07071         0.028007     -0.044550     -0.009737
      2.04966      3.30857     11.52880         0.023906     -0.002952      0.030348
      3.98283      3.30603      4.14352        -0.048093     -0.050113      0.007683
      5.91172      3.31316      0.58473         0.035023     -0.006467      0.054737
      3.98542      3.31145      9.60587         0.002465     -0.019761     -0.021096
      5.90060      3.33027      6.04862         0.015311     -0.050645      0.024715
      3.98919      3.31388     15.07603        -0.014519     -0.023348     -0.009087
      5.91555      3.32289     11.52227         0.033998     -0.019932      0.051532
      0.10784     19.52954      3.31156         0.020038     -0.002335      0.032878
      2.04550     19.54583      6.87781         0.011133      0.000804     -0.001473
      0.10617     19.52433      8.79495        -0.000083      0.042967      0.013961
      2.03904     19.53786     12.34990         0.026512      0.013422     -0.037198
      0.10599     19.53608     14.26538         0.019592      0.022587      0.013977
      2.04928     19.54705      1.40732         0.021303     -0.002193     -0.018246
      3.98695     19.54610      3.32710        -0.012846      0.033950      0.022632
      5.89764     19.53733      6.87888         0.021185      0.016273     -0.016946
      3.97863     19.54673      8.80111        -0.019146      0.032897     -0.006474
      5.91319     19.54145     12.34853         0.031430      0.010846     -0.055520
      3.97938     19.53985     14.25759         0.004063      0.022258      0.022708
      5.90694     19.54279      1.41210         0.044345      0.006393     -0.058704
      7.08123      3.28086      4.82426         0.005221     -0.035455     -0.020256
      1.28071      3.25028     -0.07152         0.012050     -0.001502      0.015662
      7.08903      3.24743     10.25971         0.024230      0.006948     -0.013514
      1.29783      3.25102      5.40266        -0.018893     -0.014941      0.029247
      7.08041      3.24834     15.72014        -0.002295     -0.004005      0.018161
      1.29405      3.24036     10.87512        -0.037683     -0.010866     -0.024370
      3.22198      3.21074      4.79045         0.025617      0.050166     -0.026701
      5.15628      3.24105     -0.06974        -0.026335      0.001048     -0.014754
      3.22463      3.22548     10.25105        -0.009451      0.013423      0.016291
      5.13578      3.25190      5.40230         0.046170      0.006391     -0.003976
      3.23165      3.23165     15.72636        -0.025160      0.013163     -0.010939
      5.15344      3.23942     10.87851        -0.021295      0.007260     -0.040528
      7.08175     19.59350      2.65849         0.004114      0.022411      0.009931
      1.28948     19.61167      7.53266        -0.027122      0.006859     -0.011520
      7.07331     19.60252      8.15448         0.022087      0.001738     -0.022870
      1.27674     19.61298     12.99557        -0.011669      0.000220      0.027791
      7.07804     19.60611     13.61755         0.002072      0.006714     -0.014390
      1.29298     19.60871      2.06237        -0.037225      0.018197      0.011221
      3.22488     19.64007      2.68413        -0.008619     -0.037309     -0.008459
      5.13405     19.60273      7.52544         0.021729      0.015365      0.018164
      3.21742     19.63641      8.15469         0.013603     -0.029920      0.015471
      5.15148     19.62304     12.99380        -0.026815     -0.011522      0.028501
      3.21671     19.61649     13.61162        -0.010027     -0.008664     -0.007761
      5.14486     19.62042      2.05823        -0.002874     -0.010509      0.032168
      6.77731     27.01412     10.43474         0.004304     -0.017519      0.022673
      5.43938     26.24137     11.33039         0.030403      0.000810     -0.039564
      7.11579     26.09142     11.92665        -0.032167      0.003151     -0.025922
      6.94526     23.57733     11.83252        -0.031429      0.001991     -0.025804
      5.26579     23.70551     11.24006         0.027509     -0.003016     -0.039688
      6.48506     22.82354     10.28028         0.012819     -0.004292      0.011147
      6.47641     27.15145      7.09691        -0.011371     -0.011740     -0.017893
      6.42303     26.35358      5.49952        -0.035619      0.021334      0.033956
      4.94344     26.45523      6.49421         0.024678      0.005136      0.033023
      4.77631     23.88753      6.40663         0.006783     -0.010064      0.032510
      6.25996     23.86530      5.41360        -0.039573     -0.016141      0.032966
      6.20442     22.95952      6.95097        -0.015000      0.013566     -0.017708
      0.47645     26.14841      8.57971         0.038947      0.042147     -0.000174
      0.29721     23.61164      8.49027         0.037504     -0.042177     -0.004058
      6.68106     24.92107     10.21055         0.025201     -0.021374      0.044009
      6.39947     25.04731      7.16368         0.049514     -0.017681      0.092201
      6.49320     26.11897     11.00855        -0.008671      0.035774     -0.019337
      6.32704     23.70432     10.91977        -0.014238     -0.010194     -0.004831
      6.04100     26.30789      6.54028         0.019448     -0.004562     -0.029055
      5.88293     23.88907      6.45701         0.040914      0.008807     -0.026604
 -----------------------------------------------------------------------------------
    total drift:                               -0.060882      0.170877      0.114815


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7486391172 eV

  energy  without entropy=     -902.8388237076  energy(sigma->0) =     -902.77870065
 
 d Force = 0.4917289E-02[ 0.407E-02, 0.577E-02]  d Energy = 0.4870219E-02 0.471E-04
 d Force = 0.8832244E+01[ 0.889E+01, 0.878E+01]  d Ewald  = 0.8832234E+01 0.940E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.004870  1 .order   -0.004917   -0.005769   -0.004065
  (g-gl).g = 0.158E-01      g.g   = 0.161E-01  gl.gl    = 0.167E-01
 g(Force)  = 0.161E-01   g(Stress)= 0.000E+00 ortho     = 0.566E-04
 gamma     =   0.94954
 trial     =   0.35687
 opt step  =   1.20821  (harmonic =   1.20821) maximal distance =0.03857706
 next E    =  -902.753535   (d E  =  -0.00977)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  115(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.6038742E-02  (-0.6672575E+00)
 number of electron     595.9999971 magnetization 
 augmentation part       -4.7216373 magnetization 

  free energy =  -0.902742599039E+03  energy without entropy=  -0.902834309736E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  115(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1147706E-01  (-0.1345663E-01)
 number of electron     595.9999971 magnetization 
 augmentation part       -4.7294812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1515
  1.1515

  free energy =  -0.902754076100E+03  energy without entropy=  -0.902843510507E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  115(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.6435585E-03  (-0.3052502E-03)
 number of electron     595.9999971 magnetization 
 augmentation part       -4.7272437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6092
  0.9876  2.2308

  free energy =  -0.902753432541E+03  energy without entropy=  -0.902845737412E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  115(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.6823771E-03  (-0.2313985E-03)
 number of electron     595.9999971 magnetization 
 augmentation part       -4.7350291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2613
  2.4275  1.0031  0.3533

  free energy =  -0.902754114918E+03  energy without entropy=  -0.902834757418E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  115(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.7903555E-03  (-0.1543154E-03)
 number of electron     595.9999971 magnetization 
 augmentation part       -4.7308282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1611
  2.4744  0.9268  0.9268  0.3164

  free energy =  -0.902753324563E+03  energy without entropy=  -0.902844590773E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  115(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4574935E-04  (-0.2744644E-04)
 number of electron     595.9999971 magnetization 
 augmentation part       -4.7292392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1202
  2.4754  1.0381  1.0381  0.7260  0.3236

  free energy =  -0.902753370312E+03  energy without entropy=  -0.902843835733E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  115(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.6244329E-05  (-0.1194941E-04)
 number of electron     595.9999971 magnetization 
 augmentation part       -4.7290843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1094
  2.5035  1.1191  1.1191  0.7965  0.7965  0.3220

  free energy =  -0.902753376556E+03  energy without entropy=  -0.902843547037E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  115(   8)  ---------------------------------------



 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4590576E-05  (-0.7919345E-06)
 number of electron     595.9999971 magnetization 
 augmentation part       -4.7290843 magnetization 

  free energy =  -0.902753381147E+03  energy without entropy=  -0.902843546927E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6441       2 -87.6457       3 -87.6478       4 -87.6489       5 -88.0219
       6 -88.0207       7 -88.0276       8 -88.0319       9 -87.6276      10 -87.6285
      11 -87.6334      12 -87.6316      13 -87.6539      14 -87.6503      15 -87.6575
      16 -87.6569      17 -87.6478      18 -87.6466      19 -87.6488      20 -87.6485
      21 -88.0198      22 -88.0279      23 -88.0256      24 -88.0245      25 -87.6340
      26 -87.6298      27 -87.6366      28 -87.6363      29 -87.6533      30 -87.6561
      31 -87.6561      32 -87.6558      33 -87.6473      34 -87.6464      35 -87.6488
      36 -87.6474      37 -88.0266      38 -88.0246      39 -88.0274      40 -88.0320
      41 -87.6355      42 -87.6347      43 -87.6373      44 -87.6331      45 -87.6541
      46 -87.6576      47 -87.6545      48 -87.6590      49 -87.6505      50 -87.6509
      51 -87.6463      52 -87.6489      53 -88.0287      54 -88.0428      55 -88.0214
      56 -88.0310      57 -87.6399      58 -87.6327      59 -87.6298      60 -87.6321
      61 -87.6588      62 -87.6600      63 -87.6556      64 -87.6570      65 -87.6486
      66 -87.6495      67 -87.6472      68 -87.6466      69 -88.0345      70 -88.0314
      71 -88.0290      72 -88.0295      73 -87.6338      74 -87.6354      75 -87.6307
      76 -87.6318      77 -87.6579      78 -87.6553      79 -87.6569      80 -87.6542
      81 -87.6484      82 -87.6471      83 -87.6482      84 -87.6461      85 -88.0329
      86 -88.0389      87 -88.0337      88 -88.0277      89 -87.6371      90 -87.6323
      91 -87.6361      92 -87.6330      93 -87.6531      94 -87.6588      95 -87.6561
      96 -87.6576      97 -86.2254      98 -74.7848      99 -74.8022     100 -74.8126
     101 -74.7987     102 -74.8148     103 -74.8163     104 -74.8365     105 -74.8111
     106 -74.8307     107 -74.8314     108 -74.8370     109 -74.8323     110 -74.7983
     111 -74.8033     112 -74.8080     113 -74.8175     114 -74.8083     115 -74.8047
     116 -74.8350     117 -74.8183     118 -74.8263     119 -74.8269     120 -74.8162
     121 -74.8311     122 -38.1087     123 -38.1556     124 -38.1666     125 -38.1616
     126 -38.1947     127 -38.1950     128 -38.2170     129 -38.1794     130 -38.2225
     131 -38.1835     132 -38.2281     133 -38.2133     134 -38.1291     135 -38.1767
     136 -38.1857     137 -38.1740     138 -38.1652     139 -38.1601     140 -38.2139
     141 -38.1994     142 -38.2013     143 -38.1887     144 -38.1764     145 -38.1888
     146 -35.0080     147 -34.6736     148 -34.6973     149 -34.7002     150 -34.6694
     151 -34.9962     152 -34.9788     153 -34.7021     154 -34.6566     155 -34.6671
     156 -34.7033     157 -34.9599     158 -33.4548     159 -33.4363     160 -66.0403
     161 -66.0223     162 -52.1146     163 -52.1077     164 -52.0918     165 -52.0847
 
 
 
 E-fermi :   2.2457     XC(G=0):  -6.8009     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5063      2.00000
      2     -19.4977      2.00000
      3     -19.4797      2.00000
      4     -19.4705      2.00000
      5     -19.4700      2.00000
      6     -19.4654      2.00000
      7     -19.0199      2.00000
      8     -19.0168      2.00000
      9     -19.0113      2.00000
     10     -19.0101      2.00000
     11     -19.0095      2.00000
     12     -19.0064      2.00000
     13     -19.0037      2.00000
     14     -19.0021      2.00000
     15     -19.0009      2.00000
     16     -18.9993      2.00000
     17     -18.9959      2.00000
     18     -18.9886      2.00000
     19     -18.5943      2.00000
     20     -18.5888      2.00000
     21     -18.5822      2.00000
     22     -18.5799      2.00000
     23     -18.5443      2.00000
     24     -18.5417      2.00000
     25     -15.4396      2.00000
     26     -15.2187      2.00000
     27     -10.5011      2.00000
     28     -10.4465      2.00000
     29     -10.2482      2.00000
     30      -9.9183      2.00000
     31      -9.7784      2.00000
     32      -9.7781      2.00000
     33      -9.4684      2.00000
     34      -9.4675      2.00000
     35      -9.4478      2.00000
     36      -9.0421      2.00000
     37      -9.0418      2.00000
     38      -8.9285      2.00000
     39      -8.7482      2.00000
     40      -8.6189      2.00000
     41      -8.6181      2.00000
     42      -8.4080      2.00000
     43      -8.4073      2.00000
     44      -8.3577      2.00000
     45      -8.2926      2.00000
     46      -8.2902      2.00000
     47      -8.2703      2.00000
     48      -8.2701      2.00000
     49      -8.1311      2.00000
     50      -8.1302      2.00000
     51      -8.1292      2.00000
     52      -8.1268      2.00000
     53      -8.1170      2.00000
     54      -8.1153      2.00000
     55      -8.1020      2.00000
     56      -8.0493      2.00000
     57      -8.0478      2.00000
     58      -8.0301      2.00000
     59      -8.0288      2.00000
     60      -8.0279      2.00000
     61      -8.0252      2.00000
     62      -8.0244      2.00000
     63      -8.0207      2.00000
     64      -7.8149      2.00000
     65      -7.8139      2.00000
     66      -7.8130      2.00000
     67      -7.8107      2.00000
     68      -7.7864      2.00000
     69      -7.7828      2.00000
     70      -7.6863      2.00000
     71      -7.4370      2.00000
     72      -7.4349      2.00000
     73      -7.4057      2.00000
     74      -7.4054      2.00000
     75      -7.4048      2.00000
     76      -7.4027      2.00000
     77      -7.1927      2.00000
     78      -7.1868      2.00000
     79      -7.1778      2.00000
     80      -7.1753      2.00000
     81      -6.9937      2.00000
     82      -6.9872      2.00000
     83      -6.9791      2.00000
     84      -6.8879      2.00000
     85      -6.8876      2.00000
     86      -6.7873      2.00000
     87      -6.7866      2.00000
     88      -6.7851      2.00000
     89      -6.7849      2.00000
     90      -6.4523      2.00000
     91      -6.1920      2.00000
     92      -6.1904      2.00000
     93      -6.1662      2.00000
     94      -6.1586      2.00000
     95      -6.1364      2.00000
     96      -6.1041      2.00000
     97      -6.0960      2.00000
     98      -6.0563      2.00000
     99      -6.0544      2.00000
    100      -6.0531      2.00000
    101      -6.0525      2.00000
    102      -6.0519      2.00000
    103      -5.6986      2.00000
    104      -5.4839      2.00000
    105      -5.4816      2.00000
    106      -5.4343      2.00000
    107      -5.4267      2.00000
    108      -5.3921      2.00000
    109      -5.3907      2.00000
    110      -5.3893      2.00000
    111      -5.3893      2.00000
    112      -5.1256      2.00000
    113      -5.1253      2.00000
    114      -5.1252      2.00000
    115      -5.1251      2.00000
    116      -5.0906      2.00000
    117      -5.0197      2.00000
    118      -5.0190      2.00000
    119      -4.8694      2.00000
    120      -4.8678      2.00000
    121      -4.8665      2.00000
    122      -4.8644      2.00000
    123      -4.6949      2.00000
    124      -4.6943      2.00000
    125      -4.6894      2.00000
    126      -4.6868      2.00000
    127      -4.6819      2.00000
    128      -4.6655      2.00000
    129      -4.6651      2.00000
    130      -4.6601      2.00000
    131      -4.6582      2.00000
    132      -4.5169      2.00000
    133      -4.3954      2.00000
    134      -4.3940      2.00000
    135      -4.3512      2.00000
    136      -4.3496      2.00000
    137      -4.2665      2.00000
    138      -4.1611      2.00000
    139      -4.1553      2.00000
    140      -4.0886      2.00000
    141      -4.0881      2.00000
    142      -4.0535      2.00000
    143      -4.0113      2.00000
    144      -3.9838      2.00000
    145      -3.8739      2.00000
    146      -3.7378      2.00000
    147      -3.7352      2.00000
    148      -3.5992      2.00000
    149      -3.5979      2.00000
    150      -3.4147      2.00000
    151      -3.4089      2.00000
    152      -3.4003      2.00000
    153      -3.3947      2.00000
    154      -3.3938      2.00000
    155      -3.3919      2.00000
    156      -3.3895      2.00000
    157      -3.3638      2.00000
    158      -3.3520      2.00000
    159      -3.3498      2.00000
    160      -3.3484      2.00000
    161      -3.3460      2.00000
    162      -3.3306      2.00000
    163      -3.0907      2.00000
    164      -3.0882      2.00000
    165      -3.0243      2.00000
    166      -2.9178      2.00000
    167      -2.9150      2.00000
    168      -2.8429      2.00000
    169      -2.8401      2.00000
    170      -2.8376      2.00000
    171      -2.8342      2.00000
    172      -2.6757      2.00000
    173      -2.6734      2.00000
    174      -2.6674      2.00000
    175      -2.6617      2.00000
    176      -2.6415      2.00000
    177      -2.5638      2.00000
    178      -2.5246      2.00000
    179      -2.5046      2.00000
    180      -2.5033      2.00000
    181      -2.4450      2.00000
    182      -2.4429      2.00000
    183      -2.4425      2.00000
    184      -2.4361      2.00000
    185      -2.4332      2.00000
    186      -2.4290      2.00000
    187      -2.4262      2.00000
    188      -2.4243      2.00000
    189      -2.4218      2.00000
    190      -2.3712      2.00000
    191      -2.3484      2.00000
    192      -2.3289      2.00000
    193      -2.3245      2.00000
    194      -2.3233      2.00000
    195      -2.3200      2.00000
    196      -2.3098      2.00000
    197      -2.1091      2.00000
    198      -2.1088      2.00000
    199      -2.0960      2.00000
    200      -2.0955      2.00000
    201      -2.0486      2.00000
    202      -2.0332      2.00000
    203      -1.9781      2.00000
    204      -1.9778      2.00000
    205      -1.9768      2.00000
    206      -1.9767      2.00000
    207      -1.9046      2.00000
    208      -1.8669      2.00000
    209      -1.8664      2.00000
    210      -1.8650      2.00000
    211      -1.8632      2.00000
    212      -1.7864      2.00000
    213      -1.7857      2.00000
    214      -1.6725      2.00000
    215      -1.6698      2.00000
    216      -1.6428      2.00000
    217      -1.5991      2.00000
    218      -1.5059      2.00000
    219      -1.4643      2.00000
    220      -1.4640      2.00000
    221      -1.3324      2.00000
    222      -1.2972      2.00000
    223      -1.2968      2.00000
    224      -1.2952      2.00000
    225      -1.2649      2.00000
    226      -1.2640      2.00000
    227      -1.2288      2.00000
    228      -1.1114      2.00000
    229      -1.1100      2.00000
    230      -1.1097      2.00000
    231      -1.1090      2.00000
    232      -1.0775      2.00000
    233      -1.0758      2.00000
    234      -1.0576      2.00000
    235      -1.0554      2.00000
    236      -1.0541      2.00000
    237      -1.0537      2.00000
    238      -0.9257      2.00000
    239      -0.9247      2.00000
    240      -0.9113      2.00000
    241      -0.8965      2.00000
    242      -0.8944      2.00000
    243      -0.8764      2.00000
    244      -0.8105      2.00000
    245      -0.8102      2.00000
    246      -0.6091      2.00000
    247      -0.6074      2.00000
    248      -0.5209      2.00000
    249      -0.5195      2.00000
    250      -0.4730      2.00000
    251      -0.4719      2.00000
    252      -0.4575      2.00000
    253      -0.4571      2.00000
    254      -0.4565      2.00000
    255      -0.4556      2.00000
    256      -0.4477      2.00000
    257      -0.3561      2.00000
    258      -0.3541      2.00000
    259      -0.3060      2.00000
    260      -0.3025      2.00000
    261      -0.2471      2.00000
    262      -0.2459      2.00000
    263      -0.2442      2.00000
    264      -0.2435      2.00000
    265      -0.1186      2.00000
    266      -0.1176      2.00000
    267      -0.0329      2.00000
    268       0.0126      2.00000
    269       0.0145      2.00000
    270       0.0690      2.00000
    271       0.1084      2.00000
    272       0.1093      2.00000
    273       0.1103      2.00000
    274       0.1111      2.00000
    275       0.1511      2.00000
    276       0.1523      2.00000
    277       0.2540      2.00000
    278       0.2554      2.00000
    279       0.3449      2.00000
    280       0.3450      2.00000
    281       0.4167      2.00000
    282       0.4180      2.00000
    283       0.4897      2.00000
    284       0.4902      2.00000
    285       0.4983      2.00000
    286       0.4995      2.00000
    287       0.5639      2.00000
    288       0.6851      2.00000
    289       0.7649      2.00000
    290       0.7697      2.00000
    291       0.7793      2.00000
    292       0.7821      2.00000
    293       0.8868      2.00000
    294       1.0000      2.00000
    295       1.2915      2.00000
    296       1.4230      2.00000
    297       1.6518      2.00022
    298       2.0749      2.00519
    299       2.3037      0.53136
    300       2.4396     -0.04337
    301       2.4410     -0.04503
    302       2.5238     -0.06421
    303       2.5254     -0.06364
    304       2.5257     -0.06353
    305       2.5273     -0.06293
    306       2.5800     -0.03960
    307       2.8091     -0.00050
    308       2.8833     -0.00006
    309       2.8850     -0.00006
    310       2.9926     -0.00000
    311       3.0901     -0.00000
    312       3.0916     -0.00000
    313       3.1860     -0.00000
    314       3.1880     -0.00000
    315       3.1976     -0.00000
    316       3.1993     -0.00000
    317       3.2756     -0.00000
    318       3.2763     -0.00000
    319       3.2775     -0.00000
    320       3.2787     -0.00000
    321       3.2816     -0.00000
    322       3.3415     -0.00000
    323       3.3446     -0.00000
    324       3.3683     -0.00000
    325       3.3685     -0.00000
    326       3.4041     -0.00000
    327       3.4050     -0.00000
    328       3.4751     -0.00000
    329       3.4759     -0.00000
    330       3.4802     -0.00000
    331       3.4809     -0.00000
    332       3.4817     -0.00000
    333       3.4836     -0.00000
    334       3.5533     -0.00000
    335       3.5539     -0.00000
    336       3.5546     -0.00000
    337       3.5555     -0.00000
    338       3.6276     -0.00000
    339       3.6283     -0.00000
    340       3.6320     -0.00000
    341       3.6357     -0.00000
    342       3.8837     -0.00000
    343       3.8866     -0.00000
    344       4.0037     -0.00000
    345       4.0335     -0.00000
    346       4.0345     -0.00000
    347       4.0351     -0.00000
    348       4.0363     -0.00000
    349       4.1242     -0.00000
    350       4.1272     -0.00000
    351       4.1303     -0.00000
    352       4.1317     -0.00000
    353       4.1356     -0.00000
    354       4.1623     -0.00000
    355       4.3563     -0.00000
    356       4.3590     -0.00000
    357       4.3598     -0.00000
    358       4.3614     -0.00000
    359       4.3659     -0.00000
    360       4.3845     -0.00000
    361       4.4188     -0.00000
    362       4.4224     -0.00000
    363       4.4584     -0.00000
    364       4.4610     -0.00000
    365       4.5257     -0.00000
    366       4.5917     -0.00000
    367       4.7260     -0.00000
    368       4.7264     -0.00000
    369       4.7544     -0.00000
    370       4.7558     -0.00000
    371       4.8058     -0.00000
    372       4.8288     -0.00000
    373       4.8302     -0.00000
    374       4.9113     -0.00000
    375       4.9399     -0.00000
    376       4.9417     -0.00000
    377       4.9439     -0.00000
    378       4.9452     -0.00000
    379       4.9771     -0.00000
    380       4.9786     -0.00000
    381       5.0487     -0.00000
    382       5.0497     -0.00000
    383       5.0739     -0.00000
    384       5.0752     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3721      2.00000
      2     -19.3612      2.00000
      3     -19.3510      2.00000
      4     -19.3469      2.00000
      5     -19.3430      2.00000
      6     -19.3405      2.00000
      7     -19.3400      2.00000
      8     -19.3334      2.00000
      9     -19.3249      2.00000
     10     -19.3211      2.00000
     11     -19.3204      2.00000
     12     -19.3162      2.00000
     13     -18.7183      2.00000
     14     -18.7109      2.00000
     15     -18.7087      2.00000
     16     -18.7055      2.00000
     17     -18.7008      2.00000
     18     -18.6987      2.00000
     19     -18.6903      2.00000
     20     -18.6878      2.00000
     21     -18.6853      2.00000
     22     -18.6801      2.00000
     23     -18.6643      2.00000
     24     -18.6579      2.00000
     25     -15.4395      2.00000
     26     -15.2187      2.00000
     27     -10.5010      2.00000
     28     -10.4465      2.00000
     29      -9.7215      2.00000
     30      -9.7195      2.00000
     31      -9.4045      2.00000
     32      -9.3986      2.00000
     33      -9.2812      2.00000
     34      -9.2802      2.00000
     35      -9.2788      2.00000
     36      -9.2783      2.00000
     37      -9.0001      2.00000
     38      -8.9981      2.00000
     39      -8.9935      2.00000
     40      -8.9918      2.00000
     41      -8.9633      2.00000
     42      -8.9524      2.00000
     43      -8.7484      2.00000
     44      -8.6407      2.00000
     45      -8.6379      2.00000
     46      -8.6306      2.00000
     47      -8.6271      2.00000
     48      -8.4839      2.00000
     49      -8.4709      2.00000
     50      -8.2862      2.00000
     51      -8.2860      2.00000
     52      -8.2784      2.00000
     53      -8.2755      2.00000
     54      -8.1020      2.00000
     55      -8.0249      2.00000
     56      -8.0244      2.00000
     57      -8.0221      2.00000
     58      -8.0213      2.00000
     59      -7.9691      2.00000
     60      -7.9674      2.00000
     61      -7.9620      2.00000
     62      -7.9605      2.00000
     63      -7.9364      2.00000
     64      -7.9244      2.00000
     65      -7.6983      2.00000
     66      -7.6983      2.00000
     67      -7.6948      2.00000
     68      -7.6937      2.00000
     69      -7.6560      2.00000
     70      -7.6541      2.00000
     71      -7.6478      2.00000
     72      -7.6474      2.00000
     73      -7.2807      2.00000
     74      -7.2803      2.00000
     75      -7.2679      2.00000
     76      -7.2636      2.00000
     77      -7.2622      2.00000
     78      -7.2539      2.00000
     79      -7.2311      2.00000
     80      -7.2296      2.00000
     81      -7.2250      2.00000
     82      -7.2161      2.00000
     83      -7.2146      2.00000
     84      -7.2104      2.00000
     85      -7.2019      2.00000
     86      -7.1983      2.00000
     87      -6.5462      2.00000
     88      -6.5450      2.00000
     89      -6.5280      2.00000
     90      -6.5217      2.00000
     91      -6.1090      2.00000
     92      -6.1066      2.00000
     93      -6.1046      2.00000
     94      -6.0968      2.00000
     95      -6.0953      2.00000
     96      -6.0928      2.00000
     97      -6.0522      2.00000
     98      -6.0141      2.00000
     99      -6.0045      2.00000
    100      -6.0022      2.00000
    101      -5.9995      2.00000
    102      -5.9252      2.00000
    103      -5.9225      2.00000
    104      -5.4883      2.00000
    105      -5.4857      2.00000
    106      -5.3372      2.00000
    107      -5.3268      2.00000
    108      -5.3250      2.00000
    109      -5.3155      2.00000
    110      -4.9973      2.00000
    111      -4.9961      2.00000
    112      -4.9953      2.00000
    113      -4.9952      2.00000
    114      -4.8533      2.00000
    115      -4.8496      2.00000
    116      -4.8122      2.00000
    117      -4.8098      2.00000
    118      -4.8091      2.00000
    119      -4.8081      2.00000
    120      -4.6823      2.00000
    121      -4.5544      2.00000
    122      -4.5532      2.00000
    123      -4.5514      2.00000
    124      -4.5498      2.00000
    125      -4.3360      2.00000
    126      -4.3351      2.00000
    127      -4.3328      2.00000
    128      -4.3309      2.00000
    129      -4.2875      2.00000
    130      -4.2852      2.00000
    131      -4.2670      2.00000
    132      -4.2453      2.00000
    133      -4.2430      2.00000
    134      -4.2402      2.00000
    135      -4.2391      2.00000
    136      -4.0568      2.00000
    137      -3.9839      2.00000
    138      -3.9305      2.00000
    139      -3.9294      2.00000
    140      -3.9270      2.00000
    141      -3.9252      2.00000
    142      -3.8750      2.00000
    143      -3.6394      2.00000
    144      -3.6379      2.00000
    145      -3.5585      2.00000
    146      -3.5579      2.00000
    147      -3.5557      2.00000
    148      -3.5510      2.00000
    149      -3.2947      2.00000
    150      -3.2930      2.00000
    151      -3.2893      2.00000
    152      -3.2882      2.00000
    153      -3.2107      2.00000
    154      -3.1982      2.00000
    155      -3.1894      2.00000
    156      -3.1767      2.00000
    157      -3.0959      2.00000
    158      -3.0921      2.00000
    159      -3.0901      2.00000
    160      -3.0896      2.00000
    161      -3.0197      2.00000
    162      -2.9968      2.00000
    163      -2.9958      2.00000
    164      -2.9922      2.00000
    165      -2.9909      2.00000
    166      -2.9534      2.00000
    167      -2.9510      2.00000
    168      -2.9442      2.00000
    169      -2.9428      2.00000
    170      -2.9001      2.00000
    171      -2.8990      2.00000
    172      -2.8960      2.00000
    173      -2.8950      2.00000
    174      -2.8695      2.00000
    175      -2.8689      2.00000
    176      -2.7668      2.00000
    177      -2.7530      2.00000
    178      -2.7362      2.00000
    179      -2.7205      2.00000
    180      -2.6186      2.00000
    181      -2.6175      2.00000
    182      -2.4596      2.00000
    183      -2.4536      2.00000
    184      -2.3725      2.00000
    185      -2.3493      2.00000
    186      -2.3459      2.00000
    187      -2.3449      2.00000
    188      -2.3432      2.00000
    189      -2.3426      2.00000
    190      -2.3231      2.00000
    191      -2.3227      2.00000
    192      -2.3213      2.00000
    193      -2.3201      2.00000
    194      -2.1762      2.00000
    195      -2.1741      2.00000
    196      -2.1724      2.00000
    197      -2.1704      2.00000
    198      -2.1545      2.00000
    199      -2.1540      2.00000
    200      -2.1500      2.00000
    201      -2.1453      2.00000
    202      -2.1430      2.00000
    203      -2.1418      2.00000
    204      -2.1392      2.00000
    205      -2.1367      2.00000
    206      -2.0496      2.00000
    207      -2.0452      2.00000
    208      -2.0306      2.00000
    209      -1.9324      2.00000
    210      -1.9292      2.00000
    211      -1.9067      2.00000
    212      -1.8911      2.00000
    213      -1.8873      2.00000
    214      -1.8855      2.00000
    215      -1.8801      2.00000
    216      -1.7278      2.00000
    217      -1.7272      2.00000
    218      -1.7257      2.00000
    219      -1.7249      2.00000
    220      -1.6695      2.00000
    221      -1.6664      2.00000
    222      -1.6396      2.00000
    223      -1.6377      2.00000
    224      -1.6371      2.00000
    225      -1.6358      2.00000
    226      -1.6211      2.00000
    227      -1.6144      2.00000
    228      -1.5255      2.00000
    229      -1.5239      2.00000
    230      -1.5234      2.00000
    231      -1.5232      2.00000
    232      -1.5040      2.00000
    233      -1.3345      2.00000
    234      -1.3144      2.00000
    235      -1.3104      2.00000
    236      -1.2105      2.00000
    237      -1.2102      2.00000
    238      -1.2066      2.00000
    239      -1.2054      2.00000
    240      -1.1392      2.00000
    241      -1.1363      2.00000
    242      -1.0366      2.00000
    243      -1.0341      2.00000
    244      -1.0259      2.00000
    245      -1.0255      2.00000
    246      -0.9931      2.00000
    247      -0.9876      2.00000
    248      -0.9738      2.00000
    249      -0.9723      2.00000
    250      -0.9713      2.00000
    251      -0.9669      2.00000
    252      -0.8740      2.00000
    253      -0.6434      2.00000
    254      -0.6391      2.00000
    255      -0.5839      2.00000
    256      -0.5837      2.00000
    257      -0.5832      2.00000
    258      -0.5825      2.00000
    259      -0.5311      2.00000
    260      -0.5305      2.00000
    261      -0.5253      2.00000
    262      -0.5240      2.00000
    263      -0.5159      2.00000
    264      -0.5148      2.00000
    265      -0.5130      2.00000
    266      -0.5127      2.00000
    267      -0.3892      2.00000
    268      -0.3838      2.00000
    269      -0.2670      2.00000
    270      -0.2659      2.00000
    271      -0.2628      2.00000
    272      -0.2620      2.00000
    273      -0.1695      2.00000
    274      -0.1676      2.00000
    275      -0.0997      2.00000
    276      -0.0994      2.00000
    277      -0.0744      2.00000
    278      -0.0728      2.00000
    279       0.0125      2.00000
    280       0.0147      2.00000
    281       0.0217      2.00000
    282       0.0250      2.00000
    283       0.0967      2.00000
    284       0.0980      2.00000
    285       0.1023      2.00000
    286       0.1035      2.00000
    287       0.4201      2.00000
    288       0.4215      2.00000
    289       0.4240      2.00000
    290       0.4256      2.00000
    291       0.5942      2.00000
    292       0.5960      2.00000
    293       0.5968      2.00000
    294       0.5973      2.00000
    295       0.6451      2.00000
    296       0.6504      2.00000
    297       1.6473      2.00020
    298       2.0811      1.99140
    299       2.4886     -0.07088
    300       2.4944     -0.07081
    301       2.7543     -0.00190
    302       2.7559     -0.00184
    303       3.0092     -0.00000
    304       3.0135     -0.00000
    305       3.3101     -0.00000
    306       3.3122     -0.00000
    307       3.3133     -0.00000
    308       3.3133     -0.00000
    309       3.3148     -0.00000
    310       3.3188     -0.00000
    311       3.4136     -0.00000
    312       3.4146     -0.00000
    313       3.4153     -0.00000
    314       3.4168     -0.00000
    315       3.6429     -0.00000
    316       3.6460     -0.00000
    317       3.6588     -0.00000
    318       3.6623     -0.00000
    319       3.6630     -0.00000
    320       3.6644     -0.00000
    321       3.6932     -0.00000
    322       3.6991     -0.00000
    323       3.7057     -0.00000
    324       3.7098     -0.00000
    325       3.7697     -0.00000
    326       3.7738     -0.00000
    327       3.7774     -0.00000
    328       3.7805     -0.00000
    329       4.0558     -0.00000
    330       4.0596     -0.00000
    331       4.0618     -0.00000
    332       4.0649     -0.00000
    333       4.1067     -0.00000
    334       4.1095     -0.00000
    335       4.2014     -0.00000
    336       4.2032     -0.00000
    337       4.2148     -0.00000
    338       4.2172     -0.00000
    339       4.3919     -0.00000
    340       4.3923     -0.00000
    341       4.3948     -0.00000
    342       4.3963     -0.00000
    343       4.4916     -0.00000
    344       4.4931     -0.00000
    345       4.4938     -0.00000
    346       4.4945     -0.00000
    347       4.4952     -0.00000
    348       4.4973     -0.00000
    349       4.5437     -0.00000
    350       4.5447     -0.00000
    351       4.5461     -0.00000
    352       4.5470     -0.00000
    353       4.5879     -0.00000
    354       4.5994     -0.00000
    355       4.8220     -0.00000
    356       4.8222     -0.00000
    357       4.8273     -0.00000
    358       4.8285     -0.00000
    359       4.9481     -0.00000
    360       4.9531     -0.00000
    361       4.9935     -0.00000
    362       4.9941     -0.00000
    363       4.9942     -0.00000
    364       4.9948     -0.00000
    365       5.0001     -0.00000
    366       5.0017     -0.00000
    367       5.1273     -0.00000
    368       5.1279     -0.00000
    369       5.1337     -0.00000
    370       5.1345     -0.00000
    371       5.1514     -0.00000
    372       5.1601     -0.00000
    373       5.3132     -0.00000
    374       5.3235     -0.00000
    375       5.3521     -0.00000
    376       5.3550     -0.00000
    377       5.3574     -0.00000
    378       5.3582     -0.00000
    379       5.4131     -0.00000
    380       5.4134     -0.00000
    381       5.4167     -0.00000
    382       5.4192     -0.00000
    383       5.6432     -0.00000
    384       5.6455     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.415  36.862  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
  0.000   0.000  -0.000   0.000   4.255  -0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
  0.000   0.000  -0.000   0.000   7.933  -0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.001   0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003  -0.000   0.000   0.000   0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.001  -0.003  -0.002   2.892   0.000   0.000  -0.648   0.000
  0.000  -0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000   0.000  -0.000   0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23745.65829-33847.00846 24170.38336    51.30261   -54.19214   103.31523
  Hartree 30608.48720-24662.79533 29912.73928    34.04666   -48.71600    73.07530
  E(xc)   -2173.86895 -2177.24635 -2170.83374     0.05791    -0.00740     0.08457
  Local  -61778.57062 51001.06414-61420.70371   -83.36950   102.55587  -174.13270
  n-local  2965.47740  2971.65914  2983.49554     0.63539     0.19802     0.77201
  augment  -398.25486  -385.38872  -397.74362    -0.06625     0.03182    -0.09131
  Kinetic  6762.76682  6817.89127  6609.02198    -2.46398     0.07257    -3.16066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.9537065    -19.4733044    -51.2898998      0.1428492     -0.0572687     -0.1375654
  in kB       -2.6408640     -8.6377031    -22.7504751      0.0633631     -0.0254025     -0.0610194
  external PRESSURE =     -11.3430141 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.280E-01 0.273E+02 0.176E+01   0.274E-01 -.272E+02 -.182E+01   0.614E-03 -.341E-01 0.819E-01   -.924E-05 -.132E-03 0.244E-04
   -.190E-01 -.163E+02 0.173E+01   0.193E-01 0.162E+02 -.167E+01   0.649E-03 0.613E-01 -.790E-01   -.728E-05 -.550E-04 0.836E-04
   -.248E-01 0.272E+02 0.165E+01   0.204E-01 -.271E+02 -.161E+01   0.370E-02 -.508E-01 -.754E-01   -.130E-05 -.128E-03 0.196E-04
   -.132E-01 -.166E+02 0.816E+00   0.102E-01 0.165E+02 -.856E+00   0.279E-02 0.572E-01 0.723E-01   -.548E-05 -.824E-05 0.825E-05
   0.960E+00 -.150E+03 -.379E+02   -.934E+00 0.149E+03 0.392E+02   -.370E-01 0.139E+01 -.125E+01   0.845E-04 -.225E-02 0.864E-03
   0.183E+01 0.166E+03 0.616E+02   -.181E+01 -.165E+03 -.628E+02   -.332E-01 -.142E+01 0.122E+01   -.141E-03 0.365E-02 -.102E-02
   0.221E+01 -.144E+03 0.650E+02   -.221E+01 0.143E+03 -.663E+02   -.383E-01 0.142E+01 0.132E+01   0.207E-03 -.178E-02 -.585E-03
   0.231E+01 0.169E+03 -.480E+02   -.230E+01 -.168E+03 0.493E+02   -.395E-01 -.144E+01 -.128E+01   0.292E-03 0.276E-02 -.506E-05
   0.384E-01 0.108E+03 0.666E+01   -.121E-01 -.109E+03 -.728E+01   -.121E-01 0.271E+00 0.606E+00   0.130E-03 0.121E-02 0.119E-04
   0.115E-03 -.101E+03 0.368E+01   0.236E-01 0.101E+03 -.309E+01   -.245E-01 -.244E+00 -.576E+00   -.272E-04 -.586E-03 0.399E-04
   0.316E+00 0.107E+03 0.208E+01   -.270E+00 -.107E+03 -.152E+01   -.668E-01 0.293E+00 -.552E+00   0.625E-04 0.124E-02 0.318E-03
   0.260E+00 -.103E+03 0.476E+01   -.220E+00 0.104E+03 -.530E+01   -.564E-01 -.258E+00 0.548E+00   -.548E-04 -.635E-03 -.191E-03
   -.655E-01 -.590E+02 0.316E+01   0.607E-01 0.589E+02 -.319E+01   0.745E-02 0.101E-01 0.681E-01   -.194E-04 0.710E-04 0.160E-03
   -.100E+00 0.712E+02 0.261E+01   0.818E-01 -.712E+02 -.257E+01   0.150E-01 0.262E-01 -.795E-01   0.598E-04 0.158E-04 -.126E-03
   -.637E-03 -.576E+02 0.346E+01   -.399E-02 0.575E+02 -.348E+01   0.846E-02 0.428E-01 -.273E-01   -.663E-05 0.194E-03 0.200E-03
   -.157E-01 0.721E+02 0.102E+01   0.162E-01 -.720E+02 -.995E+00   0.161E-02 -.512E-01 0.802E-02   -.146E-04 -.130E-03 0.114E-03
   -.330E-01 0.272E+02 -.823E+00   0.314E-01 -.271E+02 0.777E+00   0.563E-03 -.613E-01 0.709E-01   -.483E-05 0.470E-04 -.747E-04
   -.314E-01 -.145E+02 0.253E+00   0.302E-01 0.144E+02 -.204E+00   0.189E-02 0.520E-01 -.707E-01   -.191E-04 0.827E-04 -.282E-04
   0.602E-03 0.273E+02 -.146E+01   0.215E-02 -.273E+02 0.150E+01   -.233E-02 -.630E-01 -.658E-01   -.986E-05 0.383E-04 0.712E-05
   -.220E-01 -.148E+02 0.118E+01   0.203E-01 0.147E+02 -.123E+01   0.223E-02 0.591E-01 0.751E-01   -.329E-05 0.629E-04 -.154E-04
   0.165E+00 -.133E+03 -.578E+02   -.170E+00 0.132E+03 0.590E+02   -.401E-02 0.141E+01 -.126E+01   -.100E-03 -.289E-02 0.161E-02
   0.209E+01 0.151E+03 0.523E+02   -.200E+01 -.150E+03 -.536E+02   -.963E-01 -.138E+01 0.126E+01   0.185E-03 0.228E-02 -.356E-03
   0.128E+01 -.141E+03 0.400E+02   -.128E+01 0.140E+03 -.413E+02   -.118E-01 0.140E+01 0.128E+01   0.212E-03 -.207E-02 -.289E-03
   0.234E+01 0.153E+03 -.468E+02   -.233E+01 -.152E+03 0.480E+02   -.359E-01 -.140E+01 -.132E+01   0.162E-03 0.266E-02 0.112E-02
   -.206E-02 0.105E+03 -.246E+00   0.208E-01 -.105E+03 -.350E+00   -.215E-01 0.264E+00 0.579E+00   0.121E-04 0.608E-03 -.794E-04
   -.247E+00 -.897E+02 -.760E+00   0.260E+00 0.900E+02 0.137E+01   -.108E-01 -.307E+00 -.614E+00   -.250E-04 -.101E-02 -.225E-05
   0.274E+00 0.107E+03 -.596E+01   -.230E+00 -.107E+03 0.651E+01   -.552E-01 0.299E+00 -.541E+00   0.371E-04 0.589E-03 0.127E-03
   0.157E+00 -.920E+02 0.637E+01   -.118E+00 0.923E+02 -.691E+01   -.562E-01 -.261E+00 0.534E+00   0.556E-05 -.927E-03 -.242E-03
   -.775E-01 -.556E+02 -.173E+01   0.692E-01 0.556E+02 0.172E+01   0.101E-01 -.448E-02 0.631E-01   0.254E-04 0.464E-04 0.825E-04
   -.489E-01 0.686E+02 0.380E+00   0.573E-01 -.685E+02 -.371E+00   -.154E-02 -.910E-02 -.547E-01   0.165E-04 -.400E-04 -.171E-03
   -.355E-01 -.568E+02 -.259E+01   0.338E-01 0.568E+02 0.257E+01   0.442E-02 0.380E-01 -.222E-01   0.728E-06 0.813E-04 -.425E-04
   -.138E-01 0.689E+02 0.113E+01   0.588E-02 -.689E+02 -.111E+01   0.124E-01 -.314E-01 0.232E-01   0.227E-04 -.232E-03 -.271E-03
   -.132E-01 0.277E+02 -.105E+01   0.137E-01 -.276E+02 0.101E+01   -.112E-03 -.553E-01 0.820E-01   -.101E-04 -.961E-04 0.447E-04
   -.164E-01 -.159E+02 -.186E+01   0.156E-01 0.159E+02 0.191E+01   0.108E-02 0.612E-01 -.742E-01   -.226E-05 0.103E-03 -.645E-04
   -.123E-01 0.277E+02 -.101E+00   0.107E-01 -.277E+02 0.140E+00   0.531E-03 -.461E-01 -.764E-01   0.976E-05 -.166E-03 0.617E-04
   -.784E-02 -.154E+02 -.208E+01   0.772E-02 0.154E+02 0.204E+01   0.112E-03 0.502E-01 0.778E-01   -.273E-05 0.146E-03 -.974E-04
   0.165E+01 -.160E+03 -.605E+02   -.162E+01 0.159E+03 0.618E+02   -.360E-01 0.137E+01 -.131E+01   0.208E-03 -.161E-02 0.912E-03
   0.170E+01 0.163E+03 0.435E+02   -.170E+01 -.162E+03 -.447E+02   -.828E-02 -.138E+01 0.130E+01   -.458E-04 0.272E-02 -.173E-02
   0.230E+01 -.163E+03 0.502E+02   -.227E+01 0.162E+03 -.515E+02   -.283E-01 0.141E+01 0.135E+01   0.180E-03 -.112E-02 -.274E-03
   0.221E+01 0.160E+03 -.607E+02   -.220E+01 -.159E+03 0.620E+02   -.514E-02 -.144E+01 -.133E+01   0.305E-03 0.126E-02 -.172E-03
   0.158E+00 0.112E+03 -.713E+00   -.132E+00 -.112E+03 0.131E+00   -.263E-01 0.296E+00 0.567E+00   0.611E-04 0.979E-03 0.128E-03
   0.613E-01 -.998E+02 -.847E+01   -.374E-01 0.100E+03 0.905E+01   -.212E-01 -.241E+00 -.556E+00   0.252E-04 -.776E-03 -.125E-03
   0.187E+00 0.113E+03 -.239E+01   -.161E+00 -.113E+03 0.293E+01   -.312E-01 0.315E+00 -.521E+00   -.582E-04 0.103E-02 0.143E-03
   0.940E-01 -.963E+02 -.501E+01   -.644E-01 0.967E+02 0.444E+01   -.399E-01 -.323E+00 0.563E+00   -.131E-03 -.740E-03 -.915E-04
   -.116E-01 -.610E+02 -.243E+01   0.987E-02 0.609E+02 0.243E+01   0.513E-02 0.278E-02 0.645E-01   0.508E-04 0.162E-03 -.980E-04
   -.390E-01 0.713E+02 -.203E+01   0.354E-01 -.712E+02 0.203E+01   0.597E-02 -.306E-01 -.362E-01   0.458E-04 -.241E-04 0.241E-04
   0.222E-01 -.617E+02 -.204E+00   -.233E-01 0.616E+02 0.185E+00   0.588E-02 0.297E-01 -.428E-01   -.208E-04 0.203E-03 0.922E-05
   0.106E-01 0.705E+02 -.272E+01   -.136E-01 -.704E+02 0.275E+01   0.471E-02 -.585E-01 0.299E-01   0.131E-04 -.102E-03 0.272E-04
   0.251E-01 0.273E+02 0.180E+01   -.260E-01 -.273E+02 -.182E+01   0.164E-02 -.501E-01 0.602E-01   0.241E-04 -.178E-03 0.926E-05
   0.197E-01 -.163E+02 0.170E+01   -.204E-01 0.162E+02 -.167E+01   0.158E-02 0.585E-01 -.633E-01   0.172E-04 -.465E-04 0.865E-04
   0.229E-01 0.271E+02 0.166E+01   -.194E-01 -.271E+02 -.161E+01   -.177E-02 -.502E-01 -.773E-01   0.632E-05 -.109E-03 0.399E-04
   0.137E-01 -.166E+02 0.822E+00   -.116E-01 0.165E+02 -.862E+00   -.425E-03 0.596E-01 0.705E-01   0.127E-04 -.133E-04 0.723E-05
   0.427E+01 -.150E+03 -.367E+02   -.424E+01 0.148E+03 0.381E+02   -.225E-01 0.143E+01 -.136E+01   -.237E-03 -.179E-02 0.780E-03
   0.329E+01 0.166E+03 0.598E+02   -.330E+01 -.164E+03 -.612E+02   0.160E-01 -.150E+01 0.140E+01   -.264E-03 0.315E-02 -.844E-03
   0.203E+01 -.140E+03 0.661E+02   -.207E+01 0.139E+03 -.674E+02   0.552E-01 0.137E+01 0.127E+01   0.251E-03 -.230E-02 -.763E-03
   0.274E+01 0.169E+03 -.478E+02   -.271E+01 -.167E+03 0.491E+02   -.112E-01 -.144E+01 -.129E+01   0.360E-03 0.256E-02 -.311E-03
   0.611E+00 0.109E+03 0.721E+01   -.597E+00 -.109E+03 -.770E+01   -.162E-01 0.307E+00 0.482E+00   -.545E-04 0.143E-02 -.190E-04
   0.562E+00 -.101E+03 0.356E+01   -.543E+00 0.101E+03 -.303E+01   -.268E-01 -.296E+00 -.545E+00   -.870E-05 -.853E-03 0.193E-03
   0.480E+00 0.106E+03 0.224E+01   -.441E+00 -.106E+03 -.164E+01   -.115E-02 0.302E+00 -.610E+00   -.416E-04 0.120E-02 0.339E-03
   0.377E+00 -.103E+03 0.480E+01   -.351E+00 0.103E+03 -.536E+01   -.142E-01 -.267E+00 0.563E+00   0.148E-03 -.683E-03 -.148E-03
   0.983E-01 -.590E+02 0.330E+01   -.108E+00 0.590E+02 -.327E+01   0.953E-02 0.469E-01 0.187E-01   0.347E-04 0.177E-03 0.384E-04
   0.174E-01 0.715E+02 0.230E+01   -.360E-01 -.714E+02 -.235E+01   0.145E-01 -.665E-01 0.847E-02   0.161E-05 -.724E-04 0.273E-04
   0.311E-01 -.573E+02 0.358E+01   -.447E-01 0.573E+02 -.357E+01   0.102E-01 0.121E-01 -.552E-01   0.504E-04 0.114E-03 0.253E-03
   0.548E-01 0.720E+02 0.998E+00   -.598E-01 -.720E+02 -.974E+00   0.518E-02 -.406E-01 0.186E-01   0.415E-04 -.141E-03 -.292E-04
   0.321E-01 0.271E+02 -.811E+00   -.329E-01 -.271E+02 0.774E+00   0.394E-03 -.503E-01 0.694E-01   0.130E-04 0.574E-04 -.921E-04
   0.314E-01 -.146E+02 0.232E+00   -.308E-01 0.145E+02 -.200E+00   0.859E-03 0.604E-01 -.611E-01   0.300E-04 0.130E-03 0.378E-05
   0.229E-02 0.272E+02 -.146E+01   -.305E-02 -.272E+02 0.151E+01   0.162E-02 -.567E-01 -.693E-01   0.157E-04 0.461E-04 0.124E-04
   0.227E-01 -.147E+02 0.118E+01   -.219E-01 0.147E+02 -.123E+01   0.590E-03 0.590E-01 0.786E-01   0.648E-05 0.108E-03 -.582E-04
   0.461E+01 -.136E+03 -.575E+02   -.464E+01 0.134E+03 0.588E+02   0.205E-01 0.140E+01 -.131E+01   -.109E-03 -.181E-02 0.741E-03
   0.343E+01 0.151E+03 0.511E+02   -.343E+01 -.150E+03 -.525E+02   -.251E-02 -.142E+01 0.138E+01   -.187E-03 0.196E-02 -.144E-03
   0.395E+01 -.137E+03 0.390E+02   -.392E+01 0.136E+03 -.403E+02   -.324E-01 0.142E+01 0.131E+01   0.262E-03 -.160E-02 0.687E-04
   0.209E+01 0.152E+03 -.481E+02   -.215E+01 -.151E+03 0.494E+02   0.628E-01 -.145E+01 -.126E+01   0.152E-03 0.268E-02 0.902E-03
   0.649E+00 0.105E+03 -.139E+00   -.611E+00 -.106E+03 -.401E+00   -.385E-01 0.273E+00 0.526E+00   -.604E-05 0.630E-03 -.133E-03
   0.725E+00 -.905E+02 -.136E+01   -.708E+00 0.908E+02 0.189E+01   -.152E-01 -.303E+00 -.518E+00   0.339E-04 -.109E-02 0.870E-04
   0.321E+00 0.106E+03 -.568E+01   -.313E+00 -.106E+03 0.627E+01   0.874E-02 0.312E+00 -.582E+00   0.585E-04 0.527E-03 0.222E-03
   0.447E+00 -.909E+02 0.627E+01   -.421E+00 0.912E+02 -.685E+01   -.205E-01 -.258E+00 0.575E+00   0.639E-04 -.913E-03 -.220E-03
   0.916E-01 -.559E+02 -.154E+01   -.105E+00 0.558E+02 0.157E+01   0.118E-01 0.566E-01 0.116E-01   -.293E-04 0.722E-04 -.632E-04
   0.109E+00 0.686E+02 0.336E+00   -.115E+00 -.685E+02 -.361E+00   0.369E-02 -.221E-01 -.228E-01   0.478E-05 -.821E-04 -.138E-03
   0.808E-01 -.567E+02 -.259E+01   -.917E-01 0.567E+02 0.257E+01   0.116E-01 0.491E-01 -.251E-01   0.843E-04 0.745E-04 0.585E-04
   -.693E-01 0.687E+02 0.979E+00   0.374E-01 -.686E+02 -.993E+00   0.181E-01 0.205E-01 0.701E-01   0.213E-04 -.120E-03 -.263E-03
   0.159E-01 0.277E+02 -.105E+01   -.144E-01 -.277E+02 0.101E+01   -.145E-03 -.565E-01 0.786E-01   0.180E-04 -.133E-03 0.102E-04
   0.173E-01 -.159E+02 -.186E+01   -.168E-01 0.159E+02 0.191E+01   0.435E-03 0.555E-01 -.746E-01   0.137E-04 0.823E-04 -.382E-04
   0.108E-01 0.277E+02 -.999E-01   -.117E-01 -.277E+02 0.140E+00   0.101E-02 -.450E-01 -.764E-01   0.284E-05 -.217E-03 0.879E-04
   0.918E-02 -.154E+02 -.209E+01   -.941E-02 0.153E+02 0.205E+01   0.157E-02 0.546E-01 0.800E-01   0.152E-04 0.160E-03 -.105E-03
   0.274E+01 -.161E+03 -.601E+02   -.277E+01 0.159E+03 0.614E+02   0.313E-01 0.143E+01 -.136E+01   0.105E-03 -.831E-03 0.182E-03
   0.331E+01 0.165E+03 0.433E+02   -.332E+01 -.163E+03 -.446E+02   0.111E-01 -.147E+01 0.138E+01   -.549E-04 0.179E-02 -.834E-03
   0.256E+01 -.163E+03 0.505E+02   -.254E+01 0.161E+03 -.519E+02   -.278E-01 0.146E+01 0.134E+01   0.336E-03 -.795E-03 -.428E-04
   0.328E+01 0.159E+03 -.611E+02   -.323E+01 -.157E+03 0.624E+02   -.493E-01 -.145E+01 -.129E+01   0.197E-03 0.144E-02 -.149E-03
   0.475E+00 0.112E+03 -.494E+00   -.441E+00 -.113E+03 -.435E-01   -.228E-01 0.292E+00 0.514E+00   0.679E-04 0.951E-03 -.101E-03
   0.529E+00 -.100E+03 -.849E+01   -.487E+00 0.100E+03 0.904E+01   -.352E-01 -.245E+00 -.527E+00   0.916E-04 -.732E-03 0.490E-04
   0.341E+00 0.113E+03 -.239E+01   -.328E+00 -.113E+03 0.295E+01   -.126E-01 0.286E+00 -.537E+00   0.868E-04 0.106E-02 0.246E-03
   0.421E+00 -.958E+02 -.514E+01   -.418E+00 0.961E+02 0.458E+01   -.592E-02 -.299E+00 0.536E+00   0.176E-03 -.730E-03 -.734E-04
   0.486E-01 -.610E+02 -.241E+01   -.621E-01 0.609E+02 0.242E+01   0.109E-01 0.373E-03 0.564E-01   0.256E-04 0.125E-03 -.112E-03
   0.467E-01 0.714E+02 -.211E+01   -.646E-01 -.713E+02 0.208E+01   0.138E-01 -.544E-01 -.151E-01   0.394E-04 -.859E-04 0.112E-03
   0.110E-01 -.616E+02 -.158E+00   -.253E-01 0.615E+02 0.145E+00   0.107E-01 0.283E-01 -.504E-01   0.374E-04 0.202E-03 0.713E-04
   0.167E-01 0.703E+02 -.291E+01   -.278E-01 -.702E+02 0.290E+01   0.105E-01 -.212E-01 0.701E-01   -.402E-05 -.149E-03 -.141E-04
   -.112E+03 -.723E+02 0.124E+02   0.114E+03 0.721E+02 -.126E+02   -.202E+01 0.109E+00 0.119E+00   0.161E-03 0.661E-03 0.166E-02
   -.286E+02 0.526E+03 0.716E+02   0.520E+02 -.547E+03 -.775E+02   -.234E+02 0.213E+02 0.585E+01   -.245E-02 -.952E-03 0.586E-02
   -.266E+02 0.546E+03 -.466E+02   0.504E+02 -.567E+03 0.527E+02   -.238E+02 0.212E+02 -.620E+01   0.311E-02 0.190E-02 -.110E-02
   -.295E+02 0.502E+03 0.397E+02   0.536E+02 -.523E+03 -.459E+02   -.241E+02 0.208E+02 0.617E+01   0.350E-02 -.178E-02 -.665E-03
   -.271E+02 0.516E+03 -.302E+02   0.509E+02 -.537E+03 0.369E+02   -.238E+02 0.214E+02 -.668E+01   0.329E-02 0.483E-02 0.388E-03
   -.278E+02 0.540E+03 0.342E+02   0.518E+02 -.561E+03 -.407E+02   -.240E+02 0.210E+02 0.644E+01   0.134E-02 -.436E-02 -.206E-02
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   0.412E+02 0.888E+02 0.365E+02   -.466E+02 -.895E+02 -.413E+02   0.529E+01 0.618E+00 0.480E+01   -.134E-03 0.996E-03 0.941E-04
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   0.641E+02 -.142E+02 0.186E+02   -.693E+02 0.150E+02 -.187E+02   0.529E+01 -.794E+00 0.108E+00   0.275E-03 -.133E-03 0.355E-03
   0.667E+02 -.245E+02 0.212E+02   -.721E+02 0.244E+02 -.213E+02   0.538E+01 0.995E-01 0.134E+00   0.388E-03 -.137E-03 -.670E-04
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   -.108E+02 0.544E+01 -.237E+01   0.124E+02 -.102E+02 0.471E+01   -.169E+01 0.476E+01 -.234E+01   -.325E-03 -.179E-03 -.160E-03
   -.386E+02 -.268E+02 0.292E+01   0.404E+02 0.293E+02 -.299E+01   -.181E+01 -.245E+01 0.769E-01   -.175E-03 -.199E-03 0.452E-03
   -.342E+02 -.106E+02 0.547E+01   0.356E+02 0.791E+01 -.573E+01   -.143E+01 0.266E+01 0.255E+00   -.262E-03 0.388E-03 0.298E-03
   -.254E+02 -.986E+02 -.228E+02   0.296E+02 0.986E+02 0.145E+02   -.414E+01 -.662E-02 0.836E+01   0.757E-02 0.313E-03 0.390E-02
   -.330E+02 -.852E+02 0.320E+02   0.401E+02 0.844E+02 -.255E+02   -.703E+01 0.704E+00 -.647E+01   0.628E-02 0.122E-03 -.397E-02
   0.164E+02 -.111E+03 -.130E+03   -.170E+02 0.114E+03 0.132E+03   0.540E+00 -.273E+01 -.212E+01   0.713E-03 0.108E-02 0.487E-03
   0.343E+02 -.466E+02 -.118E+03   -.354E+02 0.438E+02 0.120E+03   0.909E+00 0.282E+01 -.190E+01   0.130E-02 -.969E-03 0.580E-03
   0.356E+02 -.103E+03 0.110E+03   -.367E+02 0.106E+03 -.111E+03   0.105E+01 -.290E+01 0.169E+01   -.656E-03 0.497E-03 -.537E-03
   0.527E+02 -.387E+02 0.122E+03   -.542E+02 0.361E+02 -.124E+03   0.144E+01 0.264E+01 0.189E+01   -.832E-03 -.128E-02 -.256E-02
 -----------------------------------------------------------------------------------------------
   0.457E+03 0.150E+00 -.197E+01   -.853E-13 -.547E-12 -.142E-12   -.457E+03 -.854E-02 0.207E+01   0.892E-01 0.248E-01 0.180E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.000539      0.001791      0.019125
      0.00000     12.39458      3.05075         0.001433      0.011169     -0.021225
      1.93346     10.46111      5.78509        -0.000209     -0.012660     -0.035343
      1.93346     12.39458      1.68358         0.000251      0.017443      0.031027
      0.03558     18.24213      4.40658        -0.010883     -0.015100     -0.019857
      0.03129      4.61705      3.06550        -0.015914     -0.002624      0.037403
      1.97049     18.24469      5.79554        -0.030689      0.029431      0.028496
      1.96442      4.60967      1.67453        -0.032903     -0.035154     -0.032775
     -0.00405      6.59775      4.40921         0.014833     -0.035778     -0.019175
      0.00303     16.26010      3.06124        -0.000256      0.052336      0.010094
      1.93408      6.59103      5.79690        -0.019787     -0.008743     -0.000830
      1.93810     16.26468      1.66953        -0.015544      0.019091      0.009873
      0.00000     14.32804      4.41792         0.003086     -0.045208      0.042633
      0.00000      8.52765      3.05075        -0.002684      0.071568     -0.046037
      1.93346     14.32804      5.78509         0.004301     -0.039078     -0.047201
      1.93346      8.52765      1.68358         0.002507      0.029336      0.037276
      0.00000     10.46111      9.88659        -0.000570     -0.012350      0.024092
      0.00000     12.39458      8.51942         0.001090      0.011095     -0.021884
      1.93346     10.46111     11.25376         0.000889     -0.015728     -0.028711
      1.93346     12.39458      7.15225         0.001055      0.015400      0.032074
      0.03112     18.23086      9.88212        -0.008587      0.036912     -0.030893
      0.03690      4.61678      8.52440        -0.007054     -0.006461      0.031208
      1.96532     18.23988     11.26701        -0.005043     -0.001661      0.011096
      1.97316      4.61367      7.14239        -0.022654     -0.025118     -0.044900
      0.00339      6.59266      9.87354        -0.002276     -0.019911     -0.017380
      0.00216     16.26149      8.53129         0.003120     -0.007039      0.000383
      1.93695      6.59017     11.26586        -0.011278     -0.009809      0.005950
      1.93762     16.26435      7.14062        -0.016122      0.027721     -0.008202
      0.00000     14.32804      9.88659         0.002234     -0.055723      0.047947
      0.00000      8.52765      8.51942         0.007420      0.044700     -0.046277
      1.93346     14.32804     11.25376         0.003174     -0.045083     -0.040454
      1.93346      8.52765      7.15225         0.004932      0.046765      0.045023
      0.00000     10.46111     15.35526         0.000852     -0.010466      0.034178
      0.00000     12.39458     13.98809         0.000821      0.015380     -0.030252
      1.93346     10.46111      0.31642        -0.000658     -0.006581     -0.038264
      1.93346     12.39458     12.62092         0.000467      0.011983      0.037358
      0.03757     18.23901     15.35048        -0.015020      0.021658     -0.040740
      0.03317      4.62120     13.98928        -0.007037     -0.021538      0.043937
      1.97371     18.24520      0.32639        -0.004821      0.017300      0.049499
      1.96981      4.61095     12.60821         0.003467     -0.024633     -0.036662
      0.00213      6.59186     15.34483        -0.000032     -0.008679     -0.014962
      0.00378     16.26250     14.00141         0.003150      0.024035      0.022202
      1.93530      6.58756      0.32982        -0.004598      0.017986      0.024609
      1.93764     16.26320     12.61059        -0.009922     -0.001964     -0.013101
      0.00000     14.32804     15.35526         0.003937     -0.054520      0.061748
      0.00000      8.52765     13.98809         0.002908      0.044866     -0.039271
      1.93346     14.32804      0.31642         0.005230     -0.034821     -0.062485
      1.93346      8.52765     12.62092         0.002255      0.028732      0.056809
      3.86693     10.46111      4.41792         0.001184     -0.004272      0.034515
      3.86693     12.39458      3.05075         0.001362      0.013912     -0.034666
      5.80039     10.46111      5.78509         0.002251     -0.009397     -0.029485
      5.80039     12.39458      1.68358         0.002251      0.016187      0.029495
      3.90080     18.24422      4.40496         0.013415      0.009707      0.009799
      3.89620      4.60680      3.06201         0.013928     -0.053281      0.011560
      5.83212     18.23922      5.79454         0.018088     -0.011091     -0.007875
      5.83097      4.60984      1.67335         0.018829     -0.021626     -0.013941
      3.86371      6.58597      4.40321        -0.002029      0.026296     -0.012087
      3.86901     16.26512      3.06431        -0.007492      0.007851     -0.021238
      5.79286      6.59561      5.79713         0.038023     -0.014991     -0.005904
      5.80095     16.26300      1.67092         0.012809      0.024580      0.011827
      3.86693     14.32804      4.41792         0.000349     -0.027977      0.048069
      3.86693      8.52765      3.05075        -0.003574      0.022431     -0.045361
      5.80039     14.32804      5.78509        -0.002884     -0.056759     -0.052357
      5.80039      8.52765      1.68358         0.000766      0.038292      0.041773
      3.86693     10.46111      9.88659         0.000061     -0.015094      0.031688
      3.86693     12.39458      8.51942         0.002015      0.015110     -0.029741
      5.80039     10.46111     11.25376         0.001353     -0.011439     -0.022987
      5.80039     12.39458      7.15225         0.001857      0.014049      0.027378
      3.89816     18.24482      9.88100        -0.008082      0.000696     -0.006719
      3.90257      4.61542      8.53022         0.004969     -0.018328      0.033833
      5.83197     18.23874     11.26925        -0.000271     -0.001772      0.009822
      5.83129      4.62112      7.14154         0.006755      0.000254     -0.015965
      3.86778      6.59247      9.87387         0.000394     -0.013587     -0.015039
      3.86895     16.26859      8.53385         0.002464     -0.021685      0.013628
      5.80080      6.59740     11.26086         0.017497     -0.023051      0.008125
      5.80150     16.26102      7.14103         0.005229      0.045868     -0.003983
      3.86693     14.32804      9.88659        -0.000711     -0.020748      0.042844
      3.86693      8.52765      8.51942        -0.002372      0.049753     -0.048720
      5.80039     14.32804     11.25376         0.001234     -0.042562     -0.038098
      5.80039      8.52765      7.15225        -0.013323      0.073238      0.054746
      3.86693     10.46111     15.35526         0.001874     -0.012507      0.037855
      3.86693     12.39458     13.98809         0.001438      0.016822     -0.033969
      5.80039     10.46111      0.31642         0.000533     -0.005746     -0.037307
      5.80039     12.39458     12.62092         0.001841      0.011341      0.034069
      3.90400     18.24247     15.34441         0.002886      0.013136     -0.044930
      3.90275      4.61472     13.99372        -0.001021     -0.013742      0.050281
      5.83574     18.24247      0.32860        -0.007039      0.007572      0.021045
      5.83444      4.62300     12.60398         0.002097     -0.013149     -0.012111
      3.86736      6.58983     15.34482         0.011738     -0.004108     -0.025214
      3.86896     16.26231     14.00166         0.007114      0.023023      0.022271
      5.80134      6.58991      0.32886         0.000075     -0.016081      0.019055
      5.80259     16.26115     12.61398        -0.001886      0.016636     -0.025258
      3.86693     14.32804     15.35526        -0.002047     -0.057825      0.065120
      3.86693      8.52765     13.98809        -0.003620      0.032238     -0.037413
      5.80039     14.32804      0.31642        -0.003103     -0.038200     -0.064340
      5.80039      8.52765     12.62092        -0.000203      0.051946      0.061831
      7.34905     24.93158      8.61078        -0.035640     -0.039866     -0.084652
      0.10724      3.33524      4.17058         0.019320      0.031692     -0.051372
      2.03757      3.31428      0.58532        -0.033899      0.017849     -0.022147
      0.11818      3.31917      9.60920        -0.057883     -0.006095      0.019984
      2.05333      3.30925      6.06427         0.003757      0.033746      0.014315
      0.10704      3.31890     15.06973         0.019205      0.004383     -0.019339
      2.05162      3.30750     11.52876        -0.013773      0.032011      0.021844
      3.98165      3.30227      4.14153        -0.017000      0.014584     -0.045876
      5.91556      3.31302      0.58611        -0.023806      0.019864      0.021830
      3.98601      3.30912      9.60517        -0.000111      0.006308     -0.022727
      5.90281      3.33129      6.04716         0.032640     -0.010926      0.072203
      3.98939      3.31225     15.07560         0.002760      0.015450     -0.036971
      5.91927      3.32353     11.52125        -0.003331     -0.009264      0.030672
      0.10940     19.53310      3.31294        -0.032758     -0.025450     -0.011525
      2.04699     19.54637      6.87816        -0.021211     -0.042137     -0.006632
      0.10679     19.52919      8.79651        -0.017890     -0.002439      0.013536
      2.04060     19.53946     12.34928        -0.040908      0.000411      0.016280
      0.10918     19.53909     14.26648        -0.048774     -0.015306     -0.021187
      2.05261     19.54818      1.40699        -0.046026     -0.039757      0.011083
      3.98646     19.54995      3.33043        -0.033914      0.014064     -0.011329
      5.90135     19.53654      6.88046         0.009992      0.000962     -0.019994
      3.97812     19.54907      8.80421        -0.023442      0.002807     -0.007231
      5.91635     19.54195     12.34821        -0.028863      0.001116     -0.006646
      3.98061     19.54164     14.25862        -0.035667     -0.017815      0.005683
      5.91067     19.54346      1.41193        -0.017430     -0.028627     -0.027843
      7.08345      3.28662      4.83024        -0.000591     -0.054550     -0.023092
      1.28083      3.25387     -0.07351         0.057689     -0.014446      0.049532
      7.09137      3.24824     10.26197         0.053842      0.002778     -0.039243
      1.30116      3.25334      5.40236        -0.043768     -0.027694      0.011642
      7.08354      3.24900     15.72278         0.002424     -0.013352      0.009630
      1.29543      3.24145     10.87348        -0.003289     -0.014128      0.002376
      3.22293      3.21195      4.79046         0.003988      0.039324     -0.008271
      5.15934      3.24244     -0.07029         0.016287     -0.001907      0.023990
      3.22650      3.22581     10.25294        -0.004223      0.009470      0.009304
      5.13899      3.25286      5.40122         0.017461     -0.002621     -0.024971
      3.23223      3.23346     15.72632        -0.035381      0.002475      0.002162
      5.15672      3.24091     10.87617         0.003718      0.004632     -0.017153
      7.08391     19.59051      2.65539         0.048307      0.035036      0.045781
      1.28926     19.60861      7.53257        -0.001203      0.021637     -0.020649
      7.07630     19.60055      8.15109         0.032066      0.012972     -0.005264
      1.27747     19.61059     12.99823         0.047419      0.007064     -0.017048
      7.07998     19.60615     13.61617         0.059843      0.008800      0.031796
      1.29537     19.60786      2.06447         0.017710      0.021982     -0.036208
      3.22599     19.63953      2.68288         0.020029     -0.033378      0.015622
      5.13780     19.60228      7.52679         0.016671      0.023387      0.021870
      3.21693     19.63483      8.15660         0.025850     -0.021656      0.019338
      5.15333     19.62164     12.99536         0.023048     -0.008859     -0.010005
      3.21758     19.61519     13.61008         0.031189     -0.006710      0.027361
      5.14778     19.62009      2.06000         0.044165     -0.008103     -0.009336
      6.80185     27.00848     10.44751         0.032133      0.043897     -0.029819
      5.43326     26.24990     11.30588         0.098440     -0.019307     -0.062397
      7.09293     26.07794     11.94320        -0.040305     -0.000605     -0.066300
      6.92412     23.59018     11.85042        -0.029877      0.011016     -0.052038
      5.25880     23.69535     11.21355         0.098879      0.010506     -0.058807
      6.51225     22.82177     10.29308         0.032097     -0.054806     -0.037999
      6.49330     27.14821      7.07940         0.014880      0.018235      0.008181
      6.39665     26.34401      5.48941        -0.016875      0.012347      0.019370
      4.94256     26.46197      6.51767         0.075305     -0.022831      0.036333
      4.77475     23.87808      6.42836         0.035645      0.011986      0.037230
      6.23491     23.87881      5.40358        -0.015404     -0.008147      0.000034
      6.22195     22.95988      6.93169        -0.000635     -0.004638     -0.002393
      0.47942     26.14633      8.57716         0.034526      0.049789      0.003493
      0.29851     23.60895      8.48707         0.019416     -0.016285      0.003127
      6.69225     24.91914     10.21257         0.020261     -0.035800      0.037672
      6.40925     25.04631      7.15812         0.008373     -0.036143      0.063487
      6.49553     26.11505     11.00738        -0.105916      0.050304      0.111505
      6.33054     23.70486     10.91915        -0.121790     -0.014997      0.087870
      6.04169     26.30424      6.53907        -0.076005      0.063490     -0.039464
      5.88338     23.89131      6.45438        -0.018176     -0.039911      0.006710
 -----------------------------------------------------------------------------------
    total drift:                               -0.078637      0.166613      0.124468


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7533811469 eV

  energy  without entropy=     -902.8435469275  energy(sigma->0) =     -902.78343641
 
 d Force = 0.4862654E-02[ 0.271E-04, 0.970E-02]  d Energy = 0.4742030E-02 0.121E-03
 d Force = 0.2150573E+02[ 0.218E+02, 0.212E+02]  d Ewald  = 0.2150578E+02-0.485E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  116(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1387356E-02  (-0.2061922E+00)
 number of electron     595.9999945 magnetization 
 augmentation part       -4.7295557 magnetization 

  free energy =  -0.902754763912E+03  energy without entropy=  -0.902845970242E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  116(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3559237E-02  (-0.4161087E-02)
 number of electron     595.9999945 magnetization 
 augmentation part       -4.7297561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0954
  1.0954

  free energy =  -0.902758323149E+03  energy without entropy=  -0.902847061666E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  116(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1530934E-03  (-0.1519387E-03)
 number of electron     595.9999945 magnetization 
 augmentation part       -4.7273365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2239
  0.7750  1.6728

  free energy =  -0.902758170055E+03  energy without entropy=  -0.902852164567E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  116(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2649981E-03  (-0.1352260E-03)
 number of electron     595.9999945 magnetization 
 augmentation part       -4.7339113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2332
  2.3748  0.9698  0.3549

  free energy =  -0.902758435053E+03  energy without entropy=  -0.902841769158E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  116(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.4242066E-03  (-0.7256147E-04)
 number of electron     595.9999945 magnetization 
 augmentation part       -4.7305057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1843
  2.4387  0.9819  0.9819  0.3349

  free energy =  -0.902758010847E+03  energy without entropy=  -0.902849195219E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  116(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2282173E-04  (-0.1800246E-04)
 number of electron     595.9999945 magnetization 
 augmentation part       -4.7294488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1296
  2.4511  1.0706  1.0706  0.3360  0.7199

  free energy =  -0.902758033669E+03  energy without entropy=  -0.902848368436E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  116(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.1519962E-05  (-0.6287101E-05)
 number of electron     595.9999945 magnetization 
 augmentation part       -4.7294488 magnetization 

  free energy =  -0.902758035188E+03  energy without entropy=  -0.902848223667E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6466       2 -87.6482       3 -87.6498       4 -87.6509       5 -88.0233
       6 -88.0221       7 -88.0273       8 -88.0341       9 -87.6299      10 -87.6303
      11 -87.6349      12 -87.6326      13 -87.6562      14 -87.6528      15 -87.6588
      16 -87.6582      17 -87.6502      18 -87.6490      19 -87.6510      20 -87.6504
      21 -88.0199      22 -88.0302      23 -88.0253      24 -88.0253      25 -87.6348
      26 -87.6310      27 -87.6365      28 -87.6369      29 -87.6556      30 -87.6581
      31 -87.6578      32 -87.6576      33 -87.6496      34 -87.6489      35 -87.6510
      36 -87.6497      37 -88.0275      38 -88.0230      39 -88.0276      40 -88.0301
      41 -87.6358      42 -87.6354      43 -87.6380      44 -87.6340      45 -87.6561
      46 -87.6594      47 -87.6565      48 -87.6604      49 -87.6524      50 -87.6528
      51 -87.6481      52 -87.6508      53 -88.0302      54 -88.0438      55 -88.0232
      56 -88.0321      57 -87.6422      58 -87.6345      59 -87.6321      60 -87.6335
      61 -87.6606      62 -87.6616      63 -87.6572      64 -87.6586      65 -87.6512
      66 -87.6516      67 -87.6494      68 -87.6485      69 -88.0344      70 -88.0319
      71 -88.0282      72 -88.0311      73 -87.6345      74 -87.6372      75 -87.6309
      76 -87.6332      77 -87.6597      78 -87.6579      79 -87.6587      80 -87.6560
      81 -87.6505      82 -87.6496      83 -87.6504      84 -87.6484      85 -88.0326
      86 -88.0362      87 -88.0337      88 -88.0252      89 -87.6377      90 -87.6334
      91 -87.6366      92 -87.6338      93 -87.6554      94 -87.6604      95 -87.6581
      96 -87.6591      97 -86.2163      98 -74.7891      99 -74.8127     100 -74.8214
     101 -74.8046     102 -74.8161     103 -74.8214     104 -74.8423     105 -74.8188
     106 -74.8363     107 -74.8386     108 -74.8389     109 -74.8303     110 -74.8035
     111 -74.8066     112 -74.8110     113 -74.8168     114 -74.8135     115 -74.8096
     116 -74.8338     117 -74.8202     118 -74.8257     119 -74.8249     120 -74.8183
     121 -74.8339     122 -38.1015     123 -38.1823     124 -38.1954     125 -38.1625
     126 -38.1867     127 -38.1915     128 -38.2252     129 -38.1856     130 -38.2190
     131 -38.1802     132 -38.2189     133 -38.2024     134 -38.1467     135 -38.1828
     136 -38.1881     137 -38.1827     138 -38.1849     139 -38.1730     140 -38.2223
     141 -38.1970     142 -38.2136     143 -38.1886     144 -38.1851     145 -38.1924
     146 -34.9845     147 -34.7051     148 -34.7099     149 -34.7032     150 -34.6971
     151 -34.9627     152 -34.9747     153 -34.7219     154 -34.6834     155 -34.6699
     156 -34.7123     157 -34.9623     158 -33.4287     159 -33.4192     160 -66.0235
     161 -66.0293     162 -52.1006     163 -52.0924     164 -52.0921     165 -52.0836
 
 
 
 E-fermi :   2.2445     XC(G=0):  -6.8048     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5106      2.00000
      2     -19.5020      2.00000
      3     -19.4838      2.00000
      4     -19.4756      2.00000
      5     -19.4747      2.00000
      6     -19.4686      2.00000
      7     -19.0225      2.00000
      8     -19.0194      2.00000
      9     -19.0161      2.00000
     10     -19.0142      2.00000
     11     -19.0116      2.00000
     12     -19.0107      2.00000
     13     -19.0101      2.00000
     14     -19.0072      2.00000
     15     -19.0047      2.00000
     16     -19.0043      2.00000
     17     -19.0042      2.00000
     18     -19.0017      2.00000
     19     -18.6006      2.00000
     20     -18.5936      2.00000
     21     -18.5885      2.00000
     22     -18.5862      2.00000
     23     -18.5501      2.00000
     24     -18.5478      2.00000
     25     -15.4250      2.00000
     26     -15.2057      2.00000
     27     -10.4932      2.00000
     28     -10.4411      2.00000
     29     -10.2499      2.00000
     30      -9.9192      2.00000
     31      -9.7801      2.00000
     32      -9.7799      2.00000
     33      -9.4691      2.00000
     34      -9.4686      2.00000
     35      -9.4481      2.00000
     36      -9.0427      2.00000
     37      -9.0420      2.00000
     38      -8.9295      2.00000
     39      -8.7561      2.00000
     40      -8.6200      2.00000
     41      -8.6189      2.00000
     42      -8.4098      2.00000
     43      -8.4089      2.00000
     44      -8.3590      2.00000
     45      -8.2925      2.00000
     46      -8.2905      2.00000
     47      -8.2721      2.00000
     48      -8.2720      2.00000
     49      -8.1326      2.00000
     50      -8.1312      2.00000
     51      -8.1303      2.00000
     52      -8.1290      2.00000
     53      -8.1192      2.00000
     54      -8.1180      2.00000
     55      -8.1118      2.00000
     56      -8.0502      2.00000
     57      -8.0484      2.00000
     58      -8.0306      2.00000
     59      -8.0296      2.00000
     60      -8.0291      2.00000
     61      -8.0256      2.00000
     62      -8.0255      2.00000
     63      -8.0228      2.00000
     64      -7.8171      2.00000
     65      -7.8147      2.00000
     66      -7.8142      2.00000
     67      -7.8130      2.00000
     68      -7.7878      2.00000
     69      -7.7843      2.00000
     70      -7.6874      2.00000
     71      -7.4394      2.00000
     72      -7.4366      2.00000
     73      -7.4079      2.00000
     74      -7.4071      2.00000
     75      -7.4066      2.00000
     76      -7.4054      2.00000
     77      -7.1937      2.00000
     78      -7.1905      2.00000
     79      -7.1790      2.00000
     80      -7.1788      2.00000
     81      -6.9945      2.00000
     82      -6.9892      2.00000
     83      -6.9805      2.00000
     84      -6.8902      2.00000
     85      -6.8893      2.00000
     86      -6.7886      2.00000
     87      -6.7882      2.00000
     88      -6.7872      2.00000
     89      -6.7868      2.00000
     90      -6.4544      2.00000
     91      -6.1932      2.00000
     92      -6.1924      2.00000
     93      -6.1684      2.00000
     94      -6.1598      2.00000
     95      -6.1390      2.00000
     96      -6.1060      2.00000
     97      -6.0970      2.00000
     98      -6.0572      2.00000
     99      -6.0552      2.00000
    100      -6.0547      2.00000
    101      -6.0539      2.00000
    102      -6.0380      2.00000
    103      -5.7016      2.00000
    104      -5.4851      2.00000
    105      -5.4840      2.00000
    106      -5.4356      2.00000
    107      -5.4276      2.00000
    108      -5.3938      2.00000
    109      -5.3922      2.00000
    110      -5.3917      2.00000
    111      -5.3915      2.00000
    112      -5.1276      2.00000
    113      -5.1273      2.00000
    114      -5.1272      2.00000
    115      -5.1271      2.00000
    116      -5.0933      2.00000
    117      -5.0224      2.00000
    118      -5.0216      2.00000
    119      -4.8713      2.00000
    120      -4.8683      2.00000
    121      -4.8678      2.00000
    122      -4.8660      2.00000
    123      -4.6944      2.00000
    124      -4.6929      2.00000
    125      -4.6895      2.00000
    126      -4.6875      2.00000
    127      -4.6726      2.00000
    128      -4.6649      2.00000
    129      -4.6639      2.00000
    130      -4.6606      2.00000
    131      -4.6590      2.00000
    132      -4.5195      2.00000
    133      -4.3950      2.00000
    134      -4.3945      2.00000
    135      -4.3552      2.00000
    136      -4.3538      2.00000
    137      -4.2591      2.00000
    138      -4.1630      2.00000
    139      -4.1572      2.00000
    140      -4.0898      2.00000
    141      -4.0895      2.00000
    142      -4.0567      2.00000
    143      -4.0142      2.00000
    144      -3.9762      2.00000
    145      -3.8797      2.00000
    146      -3.7417      2.00000
    147      -3.7395      2.00000
    148      -3.6019      2.00000
    149      -3.6005      2.00000
    150      -3.4168      2.00000
    151      -3.4115      2.00000
    152      -3.4034      2.00000
    153      -3.3972      2.00000
    154      -3.3965      2.00000
    155      -3.3950      2.00000
    156      -3.3920      2.00000
    157      -3.3665      2.00000
    158      -3.3542      2.00000
    159      -3.3523      2.00000
    160      -3.3512      2.00000
    161      -3.3483      2.00000
    162      -3.3337      2.00000
    163      -3.0936      2.00000
    164      -3.0908      2.00000
    165      -3.0168      2.00000
    166      -2.9205      2.00000
    167      -2.9188      2.00000
    168      -2.8471      2.00000
    169      -2.8450      2.00000
    170      -2.8407      2.00000
    171      -2.8377      2.00000
    172      -2.6781      2.00000
    173      -2.6746      2.00000
    174      -2.6683      2.00000
    175      -2.6655      2.00000
    176      -2.6443      2.00000
    177      -2.5665      2.00000
    178      -2.5289      2.00000
    179      -2.5089      2.00000
    180      -2.5072      2.00000
    181      -2.4467      2.00000
    182      -2.4450      2.00000
    183      -2.4447      2.00000
    184      -2.4370      2.00000
    185      -2.4350      2.00000
    186      -2.4319      2.00000
    187      -2.4296      2.00000
    188      -2.4277      2.00000
    189      -2.4261      2.00000
    190      -2.3840      2.00000
    191      -2.3599      2.00000
    192      -2.3317      2.00000
    193      -2.3281      2.00000
    194      -2.3275      2.00000
    195      -2.3248      2.00000
    196      -2.3121      2.00000
    197      -2.1141      2.00000
    198      -2.1130      2.00000
    199      -2.0982      2.00000
    200      -2.0976      2.00000
    201      -2.0537      2.00000
    202      -2.0118      2.00000
    203      -1.9804      2.00000
    204      -1.9799      2.00000
    205      -1.9790      2.00000
    206      -1.9785      2.00000
    207      -1.8898      2.00000
    208      -1.8690      2.00000
    209      -1.8688      2.00000
    210      -1.8679      2.00000
    211      -1.8648      2.00000
    212      -1.7884      2.00000
    213      -1.7873      2.00000
    214      -1.6764      2.00000
    215      -1.6729      2.00000
    216      -1.6452      2.00000
    217      -1.6037      2.00000
    218      -1.5159      2.00000
    219      -1.4660      2.00000
    220      -1.4653      2.00000
    221      -1.3230      2.00000
    222      -1.2990      2.00000
    223      -1.2986      2.00000
    224      -1.2974      2.00000
    225      -1.2674      2.00000
    226      -1.2665      2.00000
    227      -1.2303      2.00000
    228      -1.1134      2.00000
    229      -1.1117      2.00000
    230      -1.1109      2.00000
    231      -1.1102      2.00000
    232      -1.0801      2.00000
    233      -1.0784      2.00000
    234      -1.0596      2.00000
    235      -1.0578      2.00000
    236      -1.0567      2.00000
    237      -1.0562      2.00000
    238      -0.9275      2.00000
    239      -0.9268      2.00000
    240      -0.9115      2.00000
    241      -0.8987      2.00000
    242      -0.8969      2.00000
    243      -0.8596      2.00000
    244      -0.8120      2.00000
    245      -0.8118      2.00000
    246      -0.6132      2.00000
    247      -0.6093      2.00000
    248      -0.5211      2.00000
    249      -0.5197      2.00000
    250      -0.4757      2.00000
    251      -0.4742      2.00000
    252      -0.4589      2.00000
    253      -0.4584      2.00000
    254      -0.4577      2.00000
    255      -0.4569      2.00000
    256      -0.4468      2.00000
    257      -0.3582      2.00000
    258      -0.3571      2.00000
    259      -0.3078      2.00000
    260      -0.3046      2.00000
    261      -0.2490      2.00000
    262      -0.2480      2.00000
    263      -0.2462      2.00000
    264      -0.2452      2.00000
    265      -0.1179      2.00000
    266      -0.1168      2.00000
    267      -0.0341      2.00000
    268       0.0101      2.00000
    269       0.0110      2.00000
    270       0.0697      2.00000
    271       0.1063      2.00000
    272       0.1067      2.00000
    273       0.1081      2.00000
    274       0.1093      2.00000
    275       0.1482      2.00000
    276       0.1489      2.00000
    277       0.2545      2.00000
    278       0.2562      2.00000
    279       0.3429      2.00000
    280       0.3430      2.00000
    281       0.4158      2.00000
    282       0.4171      2.00000
    283       0.4875      2.00000
    284       0.4882      2.00000
    285       0.4957      2.00000
    286       0.4969      2.00000
    287       0.5641      2.00000
    288       0.6818      2.00000
    289       0.7684      2.00000
    290       0.7721      2.00000
    291       0.7813      2.00000
    292       0.7839      2.00000
    293       0.8855      2.00000
    294       1.0014      2.00000
    295       1.2939      2.00000
    296       1.4230      2.00000
    297       1.6429      2.00018
    298       2.0735      2.00564
    299       2.3026      0.53059
    300       2.4383     -0.04318
    301       2.4397     -0.04488
    302       2.5221     -0.06441
    303       2.5233     -0.06397
    304       2.5241     -0.06368
    305       2.5259     -0.06304
    306       2.5805     -0.03885
    307       2.8068     -0.00052
    308       2.8834     -0.00006
    309       2.8851     -0.00006
    310       2.9932     -0.00000
    311       3.0890     -0.00000
    312       3.0904     -0.00000
    313       3.1855     -0.00000
    314       3.1871     -0.00000
    315       3.1962     -0.00000
    316       3.1979     -0.00000
    317       3.2739     -0.00000
    318       3.2751     -0.00000
    319       3.2757     -0.00000
    320       3.2770     -0.00000
    321       3.2806     -0.00000
    322       3.3406     -0.00000
    323       3.3430     -0.00000
    324       3.3674     -0.00000
    325       3.3676     -0.00000
    326       3.4024     -0.00000
    327       3.4035     -0.00000
    328       3.4745     -0.00000
    329       3.4750     -0.00000
    330       3.4786     -0.00000
    331       3.4796     -0.00000
    332       3.4804     -0.00000
    333       3.4821     -0.00000
    334       3.5516     -0.00000
    335       3.5521     -0.00000
    336       3.5528     -0.00000
    337       3.5538     -0.00000
    338       3.6273     -0.00000
    339       3.6283     -0.00000
    340       3.6314     -0.00000
    341       3.6355     -0.00000
    342       3.8826     -0.00000
    343       3.8855     -0.00000
    344       4.0036     -0.00000
    345       4.0318     -0.00000
    346       4.0325     -0.00000
    347       4.0336     -0.00000
    348       4.0342     -0.00000
    349       4.1246     -0.00000
    350       4.1275     -0.00000
    351       4.1287     -0.00000
    352       4.1293     -0.00000
    353       4.1332     -0.00000
    354       4.1609     -0.00000
    355       4.3553     -0.00000
    356       4.3574     -0.00000
    357       4.3586     -0.00000
    358       4.3602     -0.00000
    359       4.3652     -0.00000
    360       4.3836     -0.00000
    361       4.4192     -0.00000
    362       4.4228     -0.00000
    363       4.4583     -0.00000
    364       4.4602     -0.00000
    365       4.5229     -0.00000
    366       4.5903     -0.00000
    367       4.7258     -0.00000
    368       4.7259     -0.00000
    369       4.7528     -0.00000
    370       4.7532     -0.00000
    371       4.8037     -0.00000
    372       4.8280     -0.00000
    373       4.8295     -0.00000
    374       4.9081     -0.00000
    375       4.9394     -0.00000
    376       4.9406     -0.00000
    377       4.9432     -0.00000
    378       4.9448     -0.00000
    379       4.9747     -0.00000
    380       4.9767     -0.00000
    381       5.0464     -0.00000
    382       5.0473     -0.00000
    383       5.0725     -0.00000
    384       5.0736     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3749      2.00000
      2     -19.3630      2.00000
      3     -19.3553      2.00000
      4     -19.3519      2.00000
      5     -19.3501      2.00000
      6     -19.3427      2.00000
      7     -19.3415      2.00000
      8     -19.3349      2.00000
      9     -19.3324      2.00000
     10     -19.3285      2.00000
     11     -19.3272      2.00000
     12     -19.3228      2.00000
     13     -18.7215      2.00000
     14     -18.7167      2.00000
     15     -18.7152      2.00000
     16     -18.7093      2.00000
     17     -18.7088      2.00000
     18     -18.7044      2.00000
     19     -18.6972      2.00000
     20     -18.6939      2.00000
     21     -18.6919      2.00000
     22     -18.6842      2.00000
     23     -18.6722      2.00000
     24     -18.6618      2.00000
     25     -15.4249      2.00000
     26     -15.2057      2.00000
     27     -10.4931      2.00000
     28     -10.4410      2.00000
     29      -9.7231      2.00000
     30      -9.7213      2.00000
     31      -9.4049      2.00000
     32      -9.4000      2.00000
     33      -9.2827      2.00000
     34      -9.2819      2.00000
     35      -9.2807      2.00000
     36      -9.2801      2.00000
     37      -9.0002      2.00000
     38      -8.9988      2.00000
     39      -8.9949      2.00000
     40      -8.9931      2.00000
     41      -8.9628      2.00000
     42      -8.9538      2.00000
     43      -8.7563      2.00000
     44      -8.6405      2.00000
     45      -8.6380      2.00000
     46      -8.6322      2.00000
     47      -8.6282      2.00000
     48      -8.4842      2.00000
     49      -8.4729      2.00000
     50      -8.2875      2.00000
     51      -8.2863      2.00000
     52      -8.2805      2.00000
     53      -8.2765      2.00000
     54      -8.1118      2.00000
     55      -8.0266      2.00000
     56      -8.0258      2.00000
     57      -8.0241      2.00000
     58      -8.0232      2.00000
     59      -7.9684      2.00000
     60      -7.9674      2.00000
     61      -7.9633      2.00000
     62      -7.9609      2.00000
     63      -7.9373      2.00000
     64      -7.9271      2.00000
     65      -7.7006      2.00000
     66      -7.7002      2.00000
     67      -7.6973      2.00000
     68      -7.6962      2.00000
     69      -7.6562      2.00000
     70      -7.6551      2.00000
     71      -7.6498      2.00000
     72      -7.6489      2.00000
     73      -7.2829      2.00000
     74      -7.2805      2.00000
     75      -7.2706      2.00000
     76      -7.2667      2.00000
     77      -7.2629      2.00000
     78      -7.2561      2.00000
     79      -7.2319      2.00000
     80      -7.2294      2.00000
     81      -7.2267      2.00000
     82      -7.2178      2.00000
     83      -7.2171      2.00000
     84      -7.2123      2.00000
     85      -7.2044      2.00000
     86      -7.2013      2.00000
     87      -6.5484      2.00000
     88      -6.5476      2.00000
     89      -6.5294      2.00000
     90      -6.5244      2.00000
     91      -6.1113      2.00000
     92      -6.1087      2.00000
     93      -6.1076      2.00000
     94      -6.0980      2.00000
     95      -6.0974      2.00000
     96      -6.0946      2.00000
     97      -6.0373      2.00000
     98      -6.0158      2.00000
     99      -6.0055      2.00000
    100      -6.0041      2.00000
    101      -6.0008      2.00000
    102      -5.9274      2.00000
    103      -5.9249      2.00000
    104      -5.4908      2.00000
    105      -5.4878      2.00000
    106      -5.3369      2.00000
    107      -5.3263      2.00000
    108      -5.3253      2.00000
    109      -5.3159      2.00000
    110      -4.9996      2.00000
    111      -4.9983      2.00000
    112      -4.9980      2.00000
    113      -4.9977      2.00000
    114      -4.8559      2.00000
    115      -4.8516      2.00000
    116      -4.8139      2.00000
    117      -4.8119      2.00000
    118      -4.8110      2.00000
    119      -4.8100      2.00000
    120      -4.6722      2.00000
    121      -4.5563      2.00000
    122      -4.5552      2.00000
    123      -4.5535      2.00000
    124      -4.5519      2.00000
    125      -4.3372      2.00000
    126      -4.3357      2.00000
    127      -4.3339      2.00000
    128      -4.3320      2.00000
    129      -4.2901      2.00000
    130      -4.2878      2.00000
    131      -4.2597      2.00000
    132      -4.2477      2.00000
    133      -4.2447      2.00000
    134      -4.2433      2.00000
    135      -4.2427      2.00000
    136      -4.0599      2.00000
    137      -3.9763      2.00000
    138      -3.9338      2.00000
    139      -3.9317      2.00000
    140      -3.9303      2.00000
    141      -3.9282      2.00000
    142      -3.8808      2.00000
    143      -3.6421      2.00000
    144      -3.6405      2.00000
    145      -3.5603      2.00000
    146      -3.5602      2.00000
    147      -3.5580      2.00000
    148      -3.5535      2.00000
    149      -3.2963      2.00000
    150      -3.2956      2.00000
    151      -3.2924      2.00000
    152      -3.2909      2.00000
    153      -3.2139      2.00000
    154      -3.2030      2.00000
    155      -3.1920      2.00000
    156      -3.1809      2.00000
    157      -3.0988      2.00000
    158      -3.0945      2.00000
    159      -3.0925      2.00000
    160      -3.0921      2.00000
    161      -3.0132      2.00000
    162      -2.9989      2.00000
    163      -2.9980      2.00000
    164      -2.9947      2.00000
    165      -2.9939      2.00000
    166      -2.9545      2.00000
    167      -2.9528      2.00000
    168      -2.9468      2.00000
    169      -2.9454      2.00000
    170      -2.9015      2.00000
    171      -2.9007      2.00000
    172      -2.8979      2.00000
    173      -2.8969      2.00000
    174      -2.8731      2.00000
    175      -2.8725      2.00000
    176      -2.7684      2.00000
    177      -2.7558      2.00000
    178      -2.7377      2.00000
    179      -2.7238      2.00000
    180      -2.6201      2.00000
    181      -2.6192      2.00000
    182      -2.4621      2.00000
    183      -2.4563      2.00000
    184      -2.3852      2.00000
    185      -2.3607      2.00000
    186      -2.3494      2.00000
    187      -2.3486      2.00000
    188      -2.3466      2.00000
    189      -2.3464      2.00000
    190      -2.3261      2.00000
    191      -2.3255      2.00000
    192      -2.3244      2.00000
    193      -2.3235      2.00000
    194      -2.1787      2.00000
    195      -2.1770      2.00000
    196      -2.1752      2.00000
    197      -2.1731      2.00000
    198      -2.1574      2.00000
    199      -2.1569      2.00000
    200      -2.1525      2.00000
    201      -2.1482      2.00000
    202      -2.1459      2.00000
    203      -2.1449      2.00000
    204      -2.1428      2.00000
    205      -2.1403      2.00000
    206      -2.0497      2.00000
    207      -2.0472      2.00000
    208      -2.0123      2.00000
    209      -1.9344      2.00000
    210      -1.9315      2.00000
    211      -1.8957      2.00000
    212      -1.8931      2.00000
    213      -1.8890      2.00000
    214      -1.8881      2.00000
    215      -1.8781      2.00000
    216      -1.7293      2.00000
    217      -1.7289      2.00000
    218      -1.7271      2.00000
    219      -1.7257      2.00000
    220      -1.6708      2.00000
    221      -1.6676      2.00000
    222      -1.6394      2.00000
    223      -1.6378      2.00000
    224      -1.6371      2.00000
    225      -1.6356      2.00000
    226      -1.6228      2.00000
    227      -1.6161      2.00000
    228      -1.5259      2.00000
    229      -1.5242      2.00000
    230      -1.5239      2.00000
    231      -1.5238      2.00000
    232      -1.5141      2.00000
    233      -1.3248      2.00000
    234      -1.3167      2.00000
    235      -1.3127      2.00000
    236      -1.2114      2.00000
    237      -1.2109      2.00000
    238      -1.2075      2.00000
    239      -1.2063      2.00000
    240      -1.1400      2.00000
    241      -1.1369      2.00000
    242      -1.0355      2.00000
    243      -1.0325      2.00000
    244      -1.0254      2.00000
    245      -1.0250      2.00000
    246      -0.9951      2.00000
    247      -0.9901      2.00000
    248      -0.9761      2.00000
    249      -0.9741      2.00000
    250      -0.9736      2.00000
    251      -0.9696      2.00000
    252      -0.8570      2.00000
    253      -0.6447      2.00000
    254      -0.6404      2.00000
    255      -0.5856      2.00000
    256      -0.5854      2.00000
    257      -0.5850      2.00000
    258      -0.5843      2.00000
    259      -0.5332      2.00000
    260      -0.5323      2.00000
    261      -0.5280      2.00000
    262      -0.5267      2.00000
    263      -0.5170      2.00000
    264      -0.5159      2.00000
    265      -0.5145      2.00000
    266      -0.5141      2.00000
    267      -0.3909      2.00000
    268      -0.3864      2.00000
    269      -0.2678      2.00000
    270      -0.2669      2.00000
    271      -0.2640      2.00000
    272      -0.2628      2.00000
    273      -0.1705      2.00000
    274      -0.1694      2.00000
    275      -0.1019      2.00000
    276      -0.1016      2.00000
    277      -0.0757      2.00000
    278      -0.0749      2.00000
    279       0.0107      2.00000
    280       0.0135      2.00000
    281       0.0188      2.00000
    282       0.0219      2.00000
    283       0.0950      2.00000
    284       0.0963      2.00000
    285       0.1001      2.00000
    286       0.1009      2.00000
    287       0.4190      2.00000
    288       0.4200      2.00000
    289       0.4223      2.00000
    290       0.4235      2.00000
    291       0.5926      2.00000
    292       0.5944      2.00000
    293       0.5951      2.00000
    294       0.5955      2.00000
    295       0.6422      2.00000
    296       0.6473      2.00000
    297       1.6385      2.00016
    298       2.0798      1.99160
    299       2.4878     -0.07089
    300       2.4922     -0.07086
    301       2.7527     -0.00192
    302       2.7542     -0.00186
    303       3.0094     -0.00000
    304       3.0124     -0.00000
    305       3.3081     -0.00000
    306       3.3107     -0.00000
    307       3.3114     -0.00000
    308       3.3119     -0.00000
    309       3.3128     -0.00000
    310       3.3161     -0.00000
    311       3.4122     -0.00000
    312       3.4135     -0.00000
    313       3.4136     -0.00000
    314       3.4152     -0.00000
    315       3.6416     -0.00000
    316       3.6443     -0.00000
    317       3.6575     -0.00000
    318       3.6607     -0.00000
    319       3.6608     -0.00000
    320       3.6630     -0.00000
    321       3.6912     -0.00000
    322       3.6969     -0.00000
    323       3.7024     -0.00000
    324       3.7060     -0.00000
    325       3.7694     -0.00000
    326       3.7739     -0.00000
    327       3.7760     -0.00000
    328       3.7790     -0.00000
    329       4.0556     -0.00000
    330       4.0595     -0.00000
    331       4.0606     -0.00000
    332       4.0637     -0.00000
    333       4.1057     -0.00000
    334       4.1085     -0.00000
    335       4.2003     -0.00000
    336       4.2019     -0.00000
    337       4.2128     -0.00000
    338       4.2150     -0.00000
    339       4.3908     -0.00000
    340       4.3918     -0.00000
    341       4.3941     -0.00000
    342       4.3958     -0.00000
    343       4.4902     -0.00000
    344       4.4915     -0.00000
    345       4.4923     -0.00000
    346       4.4929     -0.00000
    347       4.4939     -0.00000
    348       4.4954     -0.00000
    349       4.5418     -0.00000
    350       4.5431     -0.00000
    351       4.5445     -0.00000
    352       4.5453     -0.00000
    353       4.5865     -0.00000
    354       4.5972     -0.00000
    355       4.8203     -0.00000
    356       4.8210     -0.00000
    357       4.8259     -0.00000
    358       4.8268     -0.00000
    359       4.9469     -0.00000
    360       4.9512     -0.00000
    361       4.9920     -0.00000
    362       4.9926     -0.00000
    363       4.9927     -0.00000
    364       4.9932     -0.00000
    365       4.9991     -0.00000
    366       5.0002     -0.00000
    367       5.1255     -0.00000
    368       5.1264     -0.00000
    369       5.1316     -0.00000
    370       5.1322     -0.00000
    371       5.1489     -0.00000
    372       5.1565     -0.00000
    373       5.3126     -0.00000
    374       5.3217     -0.00000
    375       5.3502     -0.00000
    376       5.3522     -0.00000
    377       5.3546     -0.00000
    378       5.3551     -0.00000
    379       5.4110     -0.00000
    380       5.4114     -0.00000
    381       5.4143     -0.00000
    382       5.4169     -0.00000
    383       5.6422     -0.00000
    384       5.6442     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.415  36.863  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
  0.000   0.000  -0.000   0.000   4.255  -0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
  0.000   0.000  -0.000   0.000   7.933  -0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.001   0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003  -0.000   0.000   0.000   0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.001  -0.003  -0.002   2.892   0.000   0.000  -0.648   0.000
  0.000  -0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000   0.000  -0.000   0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23733.80921-33837.67439 24164.11476    50.49846   -52.62349   104.21110
  Hartree 30598.85481-24654.76314 29905.01671    33.66147   -47.87402    73.15400
  E(xc)   -2173.88519 -2177.28078 -2170.84968     0.05887     0.00240     0.07980
  Local  -61757.48045 50983.50929-61405.96778   -82.27078   100.43505  -174.96580
  n-local  2965.03806  2971.96601  2983.47449     0.59473     0.13113     0.84963
  augment  -398.21160  -385.40453  -397.78975    -0.06214     0.01761    -0.09836
  Kinetic  6763.69923  6817.90566  6608.53778    -2.38265    -0.15666    -3.21112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.8249217    -19.3908773    -51.1124573      0.0979572     -0.0679771      0.0192526
  in kB       -2.5837394     -8.6011412    -22.6717675      0.0434505     -0.0301523      0.0085398
  external PRESSURE =     -11.2855494 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.254E-01 0.273E+02 0.176E+01   0.244E-01 -.272E+02 -.182E+01   0.111E-02 -.348E-01 0.800E-01   0.540E-04 -.140E-03 -.526E-04
   -.182E-01 -.163E+02 0.173E+01   0.184E-01 0.162E+02 -.167E+01   0.862E-03 0.614E-01 -.774E-01   0.313E-04 0.882E-04 0.154E-04
   -.230E-01 0.272E+02 0.165E+01   0.187E-01 -.271E+02 -.161E+01   0.386E-02 -.509E-01 -.748E-01   0.906E-05 -.177E-03 0.280E-04
   -.113E-01 -.166E+02 0.815E+00   0.836E-02 0.165E+02 -.854E+00   0.305E-02 0.566E-01 0.717E-01   -.759E-05 0.103E-03 -.131E-03
   0.103E+01 -.150E+03 -.379E+02   -.999E+00 0.149E+03 0.391E+02   -.372E-01 0.140E+01 -.123E+01   -.123E-03 -.282E-03 0.777E-03
   0.187E+01 0.166E+03 0.617E+02   -.185E+01 -.165E+03 -.629E+02   -.309E-01 -.141E+01 0.119E+01   0.106E-03 -.354E-03 0.287E-03
   0.222E+01 -.144E+03 0.651E+02   -.220E+01 0.143E+03 -.664E+02   -.361E-01 0.139E+01 0.129E+01   -.347E-03 0.165E-03 -.170E-03
   0.229E+01 0.169E+03 -.480E+02   -.227E+01 -.168E+03 0.493E+02   -.376E-01 -.143E+01 -.128E+01   -.460E-03 0.138E-02 0.156E-02
   0.478E-01 0.108E+03 0.669E+01   -.200E-01 -.109E+03 -.731E+01   -.174E-01 0.295E+00 0.611E+00   0.243E-03 -.646E-03 0.160E-03
   -.104E-01 -.101E+03 0.367E+01   0.336E-01 0.101E+03 -.309E+01   -.245E-01 -.269E+00 -.580E+00   -.133E-04 0.961E-03 0.529E-04
   0.254E+00 0.107E+03 0.209E+01   -.210E+00 -.107E+03 -.154E+01   -.580E-01 0.281E+00 -.564E+00   -.328E-03 -.150E-03 0.871E-04
   0.225E+00 -.103E+03 0.472E+01   -.185E+00 0.104E+03 -.526E+01   -.547E-01 -.265E+00 0.558E+00   -.284E-03 0.641E-03 -.369E-03
   -.553E-01 -.590E+02 0.321E+01   0.508E-01 0.589E+02 -.323E+01   0.720E-02 0.194E-01 0.571E-01   0.924E-04 0.500E-03 0.289E-03
   -.770E-01 0.713E+02 0.257E+01   0.612E-01 -.712E+02 -.255E+01   0.137E-01 0.191E-01 -.701E-01   0.193E-03 -.358E-03 -.258E-03
   -.978E-02 -.575E+02 0.347E+01   0.401E-02 0.575E+02 -.349E+01   0.896E-02 0.332E-01 -.315E-01   -.128E-03 0.664E-03 0.243E-03
   -.190E-01 0.721E+02 0.103E+01   0.179E-01 -.720E+02 -.998E+00   0.281E-02 -.363E-01 0.147E-01   -.303E-04 -.590E-03 0.874E-05
   -.311E-01 0.272E+02 -.826E+00   0.293E-01 -.271E+02 0.782E+00   0.858E-03 -.614E-01 0.701E-01   0.272E-04 -.209E-05 -.180E-03
   -.293E-01 -.145E+02 0.251E+00   0.279E-01 0.144E+02 -.204E+00   0.215E-02 0.525E-01 -.692E-01   0.517E-04 0.309E-03 0.803E-04
   -.349E-03 0.273E+02 -.146E+01   0.258E-02 -.273E+02 0.150E+01   -.148E-02 -.620E-01 -.663E-01   -.647E-04 0.106E-05 0.232E-04
   -.223E-01 -.148E+02 0.119E+01   0.207E-01 0.147E+02 -.123E+01   0.252E-02 0.588E-01 0.749E-01   -.498E-04 0.307E-03 -.324E-04
   0.210E+00 -.133E+03 -.578E+02   -.211E+00 0.131E+03 0.590E+02   -.422E-02 0.138E+01 -.124E+01   -.164E-03 -.162E-02 0.109E-02
   0.205E+01 0.151E+03 0.523E+02   -.197E+01 -.150E+03 -.535E+02   -.884E-01 -.140E+01 0.127E+01   -.494E-03 0.152E-02 -.183E-02
   0.130E+01 -.141E+03 0.400E+02   -.129E+01 0.140E+03 -.413E+02   -.135E-01 0.140E+01 0.129E+01   -.689E-04 -.912E-03 -.230E-03
   0.239E+01 0.153E+03 -.469E+02   -.237E+01 -.152E+03 0.482E+02   -.384E-01 -.137E+01 -.129E+01   -.125E-03 -.567E-03 -.236E-03
   -.160E-01 0.105E+03 -.248E+00   0.345E-01 -.105E+03 -.338E+00   -.219E-01 0.270E+00 0.584E+00   -.208E-04 -.454E-03 -.311E-03
   -.256E+00 -.897E+02 -.802E+00   0.270E+00 0.900E+02 0.141E+01   -.159E-01 -.306E+00 -.614E+00   0.103E-03 0.210E-03 -.115E-03
   0.246E+00 0.107E+03 -.593E+01   -.204E+00 -.107E+03 0.648E+01   -.505E-01 0.300E+00 -.556E+00   -.189E-03 -.361E-03 -.246E-04
   0.871E-01 -.919E+02 0.635E+01   -.535E-01 0.922E+02 -.689E+01   -.438E-01 -.259E+00 0.549E+00   -.396E-03 0.274E-03 -.158E-03
   -.649E-01 -.556E+02 -.172E+01   0.575E-01 0.555E+02 0.171E+01   0.968E-02 -.395E-02 0.605E-01   0.683E-04 0.606E-03 0.630E-04
   -.414E-01 0.686E+02 0.351E+00   0.493E-01 -.685E+02 -.346E+00   -.106E-02 -.919E-02 -.512E-01   0.578E-04 -.514E-03 -.148E-03
   -.350E-01 -.568E+02 -.259E+01   0.330E-01 0.567E+02 0.257E+01   0.479E-02 0.307E-01 -.251E-01   -.522E-04 0.712E-03 -.481E-04
   -.192E-01 0.689E+02 0.110E+01   0.952E-02 -.688E+02 -.108E+01   0.128E-01 -.198E-01 0.302E-01   -.124E-03 -.595E-03 -.255E-03
   -.123E-01 0.277E+02 -.105E+01   0.127E-01 -.277E+02 0.101E+01   0.816E-04 -.550E-01 0.816E-01   0.458E-04 -.139E-04 0.806E-04
   -.159E-01 -.159E+02 -.187E+01   0.151E-01 0.159E+02 0.191E+01   0.122E-02 0.611E-01 -.739E-01   0.278E-04 0.339E-03 0.840E-04
   -.122E-01 0.277E+02 -.974E-01   0.107E-01 -.277E+02 0.135E+00   0.884E-03 -.467E-01 -.758E-01   -.253E-04 -.166E-03 0.197E-03
   -.900E-02 -.154E+02 -.209E+01   0.866E-02 0.153E+02 0.205E+01   0.661E-03 0.502E-01 0.781E-01   -.461E-04 0.401E-03 -.916E-04
   0.170E+01 -.160E+03 -.605E+02   -.168E+01 0.159E+03 0.618E+02   -.344E-01 0.138E+01 -.130E+01   -.202E-03 -.149E-02 0.139E-02
   0.178E+01 0.163E+03 0.434E+02   -.177E+01 -.162E+03 -.447E+02   -.202E-02 -.136E+01 0.128E+01   0.804E-04 -.460E-03 -.544E-03
   0.233E+01 -.163E+03 0.503E+02   -.230E+01 0.162E+03 -.516E+02   -.229E-01 0.140E+01 0.133E+01   -.243E-03 -.478E-03 -.189E-03
   0.224E+01 0.160E+03 -.607E+02   -.223E+01 -.159E+03 0.620E+02   -.123E-01 -.141E+01 -.130E+01   0.141E-03 -.584E-03 -.461E-04
   0.150E+00 0.112E+03 -.696E+00   -.124E+00 -.112E+03 0.123E+00   -.315E-01 0.295E+00 0.573E+00   0.101E-03 -.160E-03 0.289E-03
   0.490E-01 -.998E+02 -.846E+01   -.253E-01 0.100E+03 0.904E+01   -.276E-01 -.242E+00 -.565E+00   0.440E-04 0.399E-03 0.148E-03
   0.122E+00 0.113E+03 -.235E+01   -.103E+00 -.113E+03 0.289E+01   -.163E-01 0.298E+00 -.540E+00   -.334E-03 0.263E-03 0.595E-03
   0.398E-01 -.963E+02 -.503E+01   -.168E-01 0.967E+02 0.446E+01   -.282E-01 -.316E+00 0.574E+00   -.282E-03 0.157E-03 -.131E-03
   -.428E-03 -.609E+02 -.243E+01   0.358E-03 0.609E+02 0.243E+01   0.441E-02 -.835E-03 0.644E-01   0.963E-04 0.716E-03 -.121E-03
   -.267E-01 0.713E+02 -.204E+01   0.241E-01 -.712E+02 0.204E+01   0.575E-02 -.299E-01 -.342E-01   0.939E-04 -.229E-03 0.464E-04
   0.193E-01 -.616E+02 -.214E+00   -.225E-01 0.616E+02 0.194E+00   0.684E-02 0.265E-01 -.429E-01   -.108E-03 0.586E-03 -.875E-04
   0.105E-01 0.705E+02 -.272E+01   -.148E-01 -.704E+02 0.275E+01   0.596E-02 -.521E-01 0.324E-01   -.705E-04 -.357E-03 -.572E-04
   0.228E-01 0.273E+02 0.180E+01   -.234E-01 -.273E+02 -.182E+01   0.169E-02 -.498E-01 0.602E-01   -.372E-04 -.279E-03 -.129E-03
   0.185E-01 -.163E+02 0.170E+01   -.195E-01 0.162E+02 -.167E+01   0.204E-02 0.587E-01 -.630E-01   -.277E-04 0.816E-04 0.476E-04
   0.213E-01 0.271E+02 0.166E+01   -.180E-01 -.271E+02 -.161E+01   -.141E-02 -.498E-01 -.777E-01   0.194E-05 -.168E-03 -.513E-05
   0.122E-01 -.166E+02 0.819E+00   -.100E-01 0.165E+02 -.859E+00   -.236E-03 0.595E-01 0.702E-01   0.167E-04 0.111E-03 -.104E-03
   0.417E+01 -.150E+03 -.365E+02   -.415E+01 0.148E+03 0.379E+02   -.160E-01 0.143E+01 -.138E+01   -.280E-03 0.839E-03 0.534E-03
   0.321E+01 0.166E+03 0.598E+02   -.322E+01 -.164E+03 -.611E+02   0.148E-01 -.145E+01 0.138E+01   -.161E-03 -.103E-03 -.393E-03
   0.224E+01 -.140E+03 0.661E+02   -.227E+01 0.139E+03 -.673E+02   0.465E-01 0.139E+01 0.127E+01   0.956E-03 0.110E-02 0.377E-03
   0.284E+01 0.168E+03 -.478E+02   -.281E+01 -.167E+03 0.491E+02   -.165E-01 -.143E+01 -.128E+01   0.545E-03 -.234E-03 0.422E-03
   0.573E+00 0.109E+03 0.717E+01   -.560E+00 -.109E+03 -.766E+01   -.108E-01 0.275E+00 0.491E+00   -.151E-03 0.469E-03 -.194E-03
   0.535E+00 -.101E+03 0.355E+01   -.517E+00 0.101E+03 -.303E+01   -.241E-01 -.274E+00 -.546E+00   -.118E-04 0.189E-05 -.812E-04
   0.516E+00 0.106E+03 0.232E+01   -.480E+00 -.106E+03 -.171E+01   -.762E-02 0.296E+00 -.625E+00   0.406E-03 -.249E-03 0.169E-03
   0.406E+00 -.103E+03 0.474E+01   -.382E+00 0.103E+03 -.529E+01   -.203E-01 -.269E+00 0.571E+00   0.331E-03 0.609E-03 -.308E-03
   0.930E-01 -.590E+02 0.330E+01   -.103E+00 0.590E+02 -.327E+01   0.984E-02 0.427E-01 0.219E-01   -.765E-04 0.408E-03 0.211E-04
   0.952E-02 0.715E+02 0.233E+01   -.288E-01 -.714E+02 -.238E+01   0.152E-01 -.556E-01 0.918E-03   -.105E-03 -.499E-03 0.141E-03
   0.479E-01 -.573E+02 0.358E+01   -.594E-01 0.573E+02 -.357E+01   0.901E-02 0.131E-01 -.541E-01   0.152E-03 0.444E-03 0.114E-03
   0.643E-01 0.720E+02 0.998E+00   -.680E-01 -.720E+02 -.977E+00   0.482E-02 -.326E-01 0.237E-01   0.333E-04 -.441E-03 -.943E-05
   0.300E-01 0.271E+02 -.814E+00   -.310E-01 -.271E+02 0.779E+00   0.868E-03 -.529E-01 0.678E-01   -.207E-04 0.638E-04 -.126E-03
   0.297E-01 -.145E+02 0.233E+00   -.288E-01 0.145E+02 -.202E+00   0.972E-03 0.601E-01 -.602E-01   -.365E-04 0.382E-03 0.687E-04
   0.331E-02 0.273E+02 -.146E+01   -.378E-02 -.272E+02 0.151E+01   0.148E-02 -.565E-01 -.697E-01   0.743E-04 0.493E-04 -.756E-06
   0.228E-01 -.147E+02 0.118E+01   -.224E-01 0.147E+02 -.123E+01   0.839E-03 0.586E-01 0.790E-01   0.473E-04 0.265E-03 0.121E-04
   0.454E+01 -.136E+03 -.573E+02   -.457E+01 0.134E+03 0.587E+02   0.262E-01 0.140E+01 -.133E+01   -.147E-03 -.686E-03 0.573E-03
   0.346E+01 0.151E+03 0.512E+02   -.346E+01 -.150E+03 -.525E+02   -.265E-04 -.140E+01 0.135E+01   0.849E-04 -.769E-03 -.215E-03
   0.403E+01 -.137E+03 0.389E+02   -.400E+01 0.136E+03 -.402E+02   -.338E-01 0.142E+01 0.130E+01   0.315E-03 -.409E-03 0.187E-03
   0.229E+01 0.152E+03 -.481E+02   -.234E+01 -.150E+03 0.493E+02   0.552E-01 -.144E+01 -.125E+01   0.951E-03 -.153E-02 -.528E-03
   0.631E+00 0.105E+03 -.174E+00   -.595E+00 -.106E+03 -.365E+00   -.362E-01 0.274E+00 0.542E+00   -.254E-04 -.351E-03 -.250E-03
   0.714E+00 -.905E+02 -.129E+01   -.696E+00 0.908E+02 0.183E+01   -.178E-01 -.287E+00 -.534E+00   -.441E-04 -.196E-03 0.335E-03
   0.351E+00 0.106E+03 -.566E+01   -.341E+00 -.106E+03 0.625E+01   0.877E-03 0.322E+00 -.598E+00   0.335E-03 -.556E-03 -.533E-04
   0.494E+00 -.909E+02 0.623E+01   -.467E+00 0.912E+02 -.680E+01   -.294E-01 -.267E+00 0.582E+00   0.401E-03 0.476E-03 0.552E-04
   0.860E-01 -.559E+02 -.155E+01   -.100E+00 0.558E+02 0.158E+01   0.128E-01 0.467E-01 0.179E-01   -.457E-04 0.736E-03 -.840E-04
   0.107E+00 0.686E+02 0.323E+00   -.113E+00 -.685E+02 -.348E+00   0.443E-02 -.181E-01 -.266E-01   -.517E-04 -.414E-03 -.119E-03
   0.920E-01 -.567E+02 -.258E+01   -.101E+00 0.566E+02 0.257E+01   0.105E-01 0.441E-01 -.284E-01   0.104E-03 0.689E-03 0.123E-05
   -.497E-01 0.687E+02 0.962E+00   0.210E-01 -.686E+02 -.979E+00   0.172E-01 0.259E-01 0.738E-01   0.200E-03 -.476E-03 -.159E-03
   0.153E-01 0.277E+02 -.105E+01   -.141E-01 -.277E+02 0.101E+01   0.335E-03 -.563E-01 0.783E-01   -.270E-04 -.563E-04 0.890E-04
   0.174E-01 -.159E+02 -.186E+01   -.170E-01 0.159E+02 0.191E+01   0.812E-03 0.570E-01 -.737E-01   -.633E-05 0.304E-03 0.581E-04
   0.105E-01 0.277E+02 -.961E-01   -.117E-01 -.277E+02 0.136E+00   0.120E-02 -.458E-01 -.761E-01   0.316E-04 -.127E-03 0.169E-03
   0.102E-01 -.154E+02 -.210E+01   -.105E-01 0.153E+02 0.205E+01   0.156E-02 0.548E-01 0.801E-01   0.513E-04 0.416E-03 -.861E-04
   0.275E+01 -.161E+03 -.601E+02   -.278E+01 0.159E+03 0.614E+02   0.226E-01 0.143E+01 -.135E+01   0.101E-03 -.452E-03 0.469E-03
   0.329E+01 0.164E+03 0.434E+02   -.330E+01 -.163E+03 -.447E+02   0.987E-02 -.143E+01 0.134E+01   0.159E-03 -.916E-03 -.205E-03
   0.271E+01 -.163E+03 0.505E+02   -.269E+01 0.161E+03 -.518E+02   -.234E-01 0.145E+01 0.132E+01   0.564E-03 0.377E-03 0.814E-04
   0.340E+01 0.159E+03 -.612E+02   -.335E+01 -.157E+03 0.624E+02   -.534E-01 -.144E+01 -.127E+01   0.373E-03 -.805E-03 -.263E-03
   0.489E+00 0.112E+03 -.558E+00   -.452E+00 -.113E+03 0.159E-01   -.292E-01 0.287E+00 0.540E+00   0.128E-03 0.285E-05 -.125E-03
   0.531E+00 -.100E+03 -.843E+01   -.488E+00 0.100E+03 0.899E+01   -.394E-01 -.247E+00 -.549E+00   0.119E-03 0.334E-03 0.313E-03
   0.356E+00 0.113E+03 -.231E+01   -.343E+00 -.113E+03 0.287E+01   -.141E-01 0.284E+00 -.552E+00   0.247E-03 0.406E-04 0.404E-03
   0.426E+00 -.958E+02 -.518E+01   -.422E+00 0.961E+02 0.462E+01   -.878E-02 -.301E+00 0.550E+00   0.241E-03 0.277E-03 -.100E-03
   0.545E-01 -.610E+02 -.242E+01   -.678E-01 0.609E+02 0.243E+01   0.109E-01 -.461E-02 0.601E-01   0.106E-04 0.678E-03 -.139E-03
   0.510E-01 0.714E+02 -.210E+01   -.682E-01 -.713E+02 0.208E+01   0.135E-01 -.459E-01 -.196E-01   0.897E-05 -.328E-03 0.161E-03
   0.198E-01 -.616E+02 -.162E+00   -.327E-01 0.615E+02 0.150E+00   0.108E-01 0.254E-01 -.521E-01   0.101E-03 0.603E-03 -.511E-04
   0.237E-01 0.703E+02 -.290E+01   -.342E-01 -.702E+02 0.289E+01   0.106E-01 -.181E-01 0.704E-01   0.890E-04 -.340E-03 0.739E-06
   -.112E+03 -.725E+02 0.117E+02   0.114E+03 0.723E+02 -.120E+02   -.192E+01 0.141E+00 0.322E+00   -.161E-02 0.910E-04 -.150E-02
   -.285E+02 0.526E+03 0.716E+02   0.517E+02 -.548E+03 -.775E+02   -.233E+02 0.214E+02 0.589E+01   0.123E-02 -.360E-02 -.234E-02
   -.269E+02 0.546E+03 -.467E+02   0.508E+02 -.567E+03 0.530E+02   -.239E+02 0.212E+02 -.627E+01   -.383E-02 -.111E-02 -.253E-02
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 -----------------------------------------------------------------------------------------------
   0.457E+03 -.182E+00 -.185E+01   0.114E-12 -.392E-11 0.128E-12   -.457E+03 0.354E+00 0.196E+01   0.331E-01 -.337E-02 -.629E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.000610      0.001049      0.021091
      0.00000     12.39458      3.05075         0.001491      0.011916     -0.022789
      1.93346     10.46111      5.78509         0.000093     -0.012411     -0.035421
      1.93346     12.39458      1.68358         0.000628      0.017433      0.031642
      0.03498     18.24275      4.40586        -0.007226     -0.011990     -0.003777
      0.03130      4.61569      3.06659        -0.011015      0.004828      0.015102
      1.96919     18.24497      5.79578        -0.018012      0.015725      0.006372
      1.96384      4.60828      1.67454        -0.022686     -0.019634     -0.018831
     -0.00233      6.59633      4.40818         0.011173     -0.014952     -0.006636
      0.00369     16.26164      3.06197        -0.000802      0.033892      0.000015
      1.93425      6.59173      5.79783        -0.013973     -0.017445     -0.013087
      1.93831     16.26469      1.66899        -0.014558      0.018419      0.019137
      0.00000     14.32804      4.41792         0.003248     -0.039342      0.041303
      0.00000      8.52765      3.05075        -0.001444      0.067545     -0.045546
      1.93346     14.32804      5.78509         0.003550     -0.043382     -0.050258
      1.93346      8.52765      1.68358         0.002202      0.036024      0.043190
      0.00000     10.46111      9.88659        -0.000417     -0.012718      0.025450
      0.00000     12.39458      8.51942         0.001259      0.011509     -0.023187
      1.93346     10.46111     11.25376         0.001181     -0.016060     -0.028666
      1.93346     12.39458      7.15225         0.001302      0.015501      0.032440
      0.03078     18.23268      9.88123        -0.004339      0.021188     -0.009695
      0.03657      4.61593      8.52519        -0.002965     -0.005887      0.017103
      1.96463     18.24052     11.26705        -0.001752      0.000820      0.009275
      1.97273      4.61367      7.14221        -0.014348     -0.011411     -0.019190
      0.00396      6.59219      9.87283        -0.002939     -0.016625     -0.002936
      0.00331     16.26188      8.53211        -0.002079     -0.004328     -0.009784
      1.93734      6.59040     11.26641        -0.008526     -0.013705     -0.007738
      1.93767     16.26418      7.13958        -0.010038      0.030220      0.004963
      0.00000     14.32804      9.88659         0.002777     -0.055641      0.050160
      0.00000      8.52765      8.51942         0.007321      0.044179     -0.047079
      1.93346     14.32804     11.25376         0.003214     -0.048248     -0.042697
      1.93346      8.52765      7.15225         0.003486      0.053702      0.049472
      0.00000     10.46111     15.35526         0.001082     -0.011154      0.035344
      0.00000     12.39458     13.98809         0.000958      0.015713     -0.031018
      1.93346     10.46111      0.31642        -0.000211     -0.006732     -0.038818
      1.93346     12.39458     12.62092         0.000768      0.012277      0.037646
      0.03710     18.23963     15.34968        -0.013196      0.019325     -0.025030
      0.03323      4.61962     13.99037         0.002161     -0.008407      0.021776
      1.97299     18.24526      0.32696         0.003641      0.009818      0.025811
      1.96999      4.61075     12.60756         0.000638     -0.009023     -0.006942
      0.00349      6.59160     15.34414        -0.005202     -0.012905     -0.000662
      0.00510     16.26262     14.00217        -0.003332      0.023932      0.007453
      1.93571      6.58783      0.33164         0.002770      0.007421      0.001359
      1.93811     16.26316     12.60961        -0.005124      0.003780      0.000032
      0.00000     14.32804     15.35526         0.004921     -0.055891      0.064107
      0.00000      8.52765     13.98809         0.003765      0.044867     -0.040948
      1.93346     14.32804      0.31642         0.004019     -0.036971     -0.063264
      1.93346      8.52765     12.62092         0.002041      0.031477      0.058566
      3.86693     10.46111      4.41792         0.001522     -0.004051      0.034859
      3.86693     12.39458      3.05075         0.001500      0.013818     -0.034624
      5.80039     10.46111      5.78509         0.002329     -0.009120     -0.029211
      5.80039     12.39458      1.68358         0.002444      0.015928      0.029602
      3.90059     18.24518      4.40554         0.008487      0.007184      0.005086
      3.89641      4.60582      3.06191         0.010397     -0.028931     -0.005358
      5.83239     18.23827      5.79507         0.014502      0.002363     -0.012675
      5.83182      4.61042      1.67342         0.013686     -0.013536      0.001980
      3.86396      6.58720      4.40289         0.001904      0.005565     -0.002862
      3.86927     16.26466      3.06449        -0.005393      0.022594     -0.025699
      5.79454      6.59643      5.79699         0.029939     -0.018716     -0.017590
      5.80196     16.26264      1.67093         0.005049      0.025726      0.019252
      3.86693     14.32804      4.41792         0.000300     -0.030115      0.050590
      3.86693      8.52765      3.05075        -0.003749      0.029705     -0.049823
      5.80039     14.32804      5.78509        -0.001781     -0.055469     -0.051073
      5.80039      8.52765      1.68358         0.001585      0.040486      0.044222
      3.86693     10.46111      9.88659         0.000347     -0.014864      0.032103
      3.86693     12.39458      8.51942         0.002342      0.014764     -0.030046
      5.80039     10.46111     11.25376         0.001571     -0.011820     -0.022843
      5.80039     12.39458      7.15225         0.001771      0.014035      0.027289
      3.89795     18.24478      9.88175        -0.007620      0.006572     -0.010692
      3.90246      4.61451      8.53095         0.002796      0.000006      0.006650
      5.83211     18.23832     11.26979         0.002790      0.004865      0.000675
      5.83134      4.62213      7.14133         0.005436      0.004321     -0.001008
      3.86835      6.59240      9.87302         0.000164     -0.016213      0.002460
      3.86905     16.26789      8.53454         0.000839     -0.010107      0.000388
      5.80169      6.59701     11.26157         0.011660     -0.018466     -0.005570
      5.80249     16.26100      7.14140        -0.001155      0.037116      0.003329
      3.86693     14.32804      9.88659        -0.001075     -0.026470      0.046841
      3.86693      8.52765      8.51942        -0.001718      0.049870     -0.051664
      5.80039     14.32804     11.25376         0.002140     -0.044289     -0.039418
      5.80039      8.52765      7.15225        -0.010743      0.077726      0.056353
      3.86693     10.46111     15.35526         0.002001     -0.012619      0.038286
      3.86693     12.39458     13.98809         0.001697      0.016708     -0.033997
      5.80039     10.46111      0.31642         0.000562     -0.005534     -0.037053
      5.80039     12.39458     12.62092         0.001875      0.011317      0.034035
      3.90400     18.24239     15.34400        -0.005309      0.013071     -0.026927
      3.90289      4.61415     13.99423         0.000028      0.004108      0.019873
      5.83533     18.24170      0.32893        -0.000389      0.008528      0.004575
      5.83489      4.62278     12.60387         0.001424     -0.013500      0.003816
      3.86808      6.59015     15.34385         0.008098     -0.012179     -0.002609
      3.86975     16.26228     14.00243         0.004320      0.024271      0.004064
      5.80223      6.59022      0.32941         0.000208     -0.015537      0.001940
      5.80374     16.26086     12.61370        -0.004092      0.017224     -0.011681
      3.86693     14.32804     15.35526        -0.001827     -0.059170      0.068016
      3.86693      8.52765     13.98809        -0.003160      0.036472     -0.040779
      5.80039     14.32804      0.31642        -0.001500     -0.040229     -0.064817
      5.80039      8.52765     12.62092         0.000643      0.051682      0.062071
      7.34893     24.93023      8.60801         0.056249     -0.024430      0.038007
      0.10761      3.33377      4.17022        -0.009346      0.024773     -0.009008
      2.03741      3.31361      0.58476         0.014192      0.025829      0.014105
      0.11777      3.31754      9.60928         0.011150      0.007775     -0.033262
      2.05461      3.31006      6.06468        -0.018839      0.021395     -0.016914
      0.10821      3.31630     15.06869        -0.015873      0.004760      0.016180
      2.05234      3.30773     11.52929        -0.037278      0.014596     -0.022470
      3.98057      3.30057      4.13927         0.000196      0.010171     -0.029197
      5.91707      3.31344      0.58742        -0.031906      0.009382     -0.005338
      3.98634      3.30801      9.60421        -0.019418     -0.005086      0.014781
      5.90486      3.33157      6.04819        -0.010547     -0.018656      0.020398
      3.98958      3.31175     15.07442        -0.030147      0.001392      0.013160
      5.92123      3.32365     11.52147        -0.045991     -0.015168     -0.003690
      0.10943     19.53441      3.31341        -0.001637     -0.030564      0.013648
      2.04727     19.54560      6.87818        -0.031478     -0.035895      0.002770
      0.10667     19.53180      8.79771        -0.008951     -0.002847      0.006628
      2.04042     19.54036     12.34935        -0.015216     -0.013429     -0.005545
      0.10969     19.54036     14.26654        -0.008460     -0.026168      0.016898
      2.05327     19.54779      1.40709        -0.032235     -0.035718      0.004606
      3.98532     19.55242      3.33196        -0.002131     -0.005756      0.010315
      5.90364     19.53614      6.88082        -0.008397     -0.002538     -0.005843
      3.97725     19.55043      8.80573         0.011039     -0.017077      0.020299
      5.91735     19.54225     12.34787        -0.037545     -0.006002     -0.002655
      3.98038     19.54216     14.25933        -0.014560     -0.023030      0.013916
      5.91228     19.54310      1.41112        -0.031340     -0.026494     -0.010847
      7.08466      3.28840      4.83294         0.024404     -0.060417     -0.045946
      1.28236      3.25547     -0.07334         0.009677     -0.029327      0.005893
      7.09402      3.24875     10.26221        -0.011710     -0.009287      0.013459
      1.30187      3.25390      5.40249        -0.024535     -0.031424      0.023969
      7.08532      3.24903     15.72447         0.030361     -0.017504     -0.015560
      1.29610      3.24169     10.87264         0.020904     -0.014987      0.024355
      3.22356      3.21362      4.79025        -0.002852      0.031073     -0.001934
      5.16144      3.24316     -0.06997         0.021725     -0.004842      0.031433
      3.22741      3.22623     10.25422         0.016816      0.007834     -0.008651
      5.14119      3.25332      5.39999         0.051475     -0.003042      0.009447
      3.23165      3.23452     15.72636         0.000412     -0.000643     -0.023008
      5.15862      3.24185     10.87444         0.036622      0.004215      0.012744
      7.08632     19.58976      2.65485         0.015479      0.043211      0.019633
      1.28910     19.60748      7.53199         0.004168      0.030147     -0.015929
      7.07875     19.59979      8.14909         0.018739      0.020771     -0.008566
      1.27908     19.60945     12.99926         0.022524      0.015887      0.000523
      7.08257     19.60640     13.61622         0.016273      0.017654     -0.003206
      1.29712     19.60796      2.06469         0.001707      0.026194     -0.023158
      3.22710     19.63838      2.68260        -0.003059     -0.024370     -0.001335
      5.14028     19.60262      7.52808         0.028229      0.023070      0.007558
      3.21732     19.63342      8.15815        -0.001809     -0.011294     -0.005791
      5.15493     19.62065     12.99596         0.025862     -0.003644     -0.013249
      3.21884     19.61430     13.60992         0.012555      0.000183      0.013391
      5.15050     19.61970      2.06073         0.047674     -0.004018     -0.017628
      6.81615     27.00650     10.45376         0.012839      0.013463     -0.002090
      5.43241     26.25410     11.29084        -0.018292     -0.005877     -0.025760
      7.07935     26.07052     11.95061        -0.021789      0.003843     -0.021533
      6.91174     23.59753     11.85894        -0.023589      0.003147     -0.022126
      5.25748     23.69003     11.19749        -0.021089      0.011149     -0.021765
      6.52799     22.81941     10.29914         0.010963     -0.006165      0.006904
      6.50296     27.14690      7.06999         0.010439      0.019703      0.004386
      6.38173     26.33907      5.48435        -0.007175      0.005879     -0.001194
      4.94400     26.46510      6.53147         0.004887     -0.021787      0.033799
      4.77480     23.87320      6.44124         0.023446      0.017408      0.037494
      6.22076     23.88602      5.39807        -0.007475     -0.003716     -0.001220
      6.23155     22.95997      6.92104         0.007652     -0.031595      0.007911
      0.48193     26.14646      8.57586         0.005748      0.017147      0.003836
      0.29972     23.60706      8.48540         0.008224     -0.004825      0.003684
      6.69891     24.91717     10.21464        -0.004109      0.006658      0.036206
      6.41484     25.04483      7.15668        -0.093137      0.020468     -0.085506
      6.49411     26.11418     11.00956         0.030826      0.039118     -0.034790
      6.32936     23.70478     10.92104         0.026200     -0.076627     -0.038285
      6.04013     26.30385      6.53740         0.021283      0.025321      0.042085
      5.88317     23.89153      6.45310        -0.011986     -0.032157      0.023432
 -----------------------------------------------------------------------------------
    total drift:                               -0.080724      0.167971      0.103293


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7580351885 eV

  energy  without entropy=     -902.8482236674  energy(sigma->0) =     -902.78809801
 
 d Force = 0.4679868E-02[ 0.172E-02, 0.764E-02]  d Energy = 0.4654042E-02 0.258E-04
 d Force = 0.8783613E+01[ 0.888E+01, 0.869E+01]  d Ewald  = 0.8783518E+01 0.953E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.004654  1 .order   -0.004680   -0.007638   -0.001721
  (g-gl).g = 0.143E-01      g.g   = 0.145E-01  gl.gl    = 0.161E-01
 g(Force)  = 0.145E-01   g(Stress)= 0.000E+00 ortho     = 0.318E-04
 gamma     =   0.88724
 trial     =   0.52713
 opt step  =   0.68048  (harmonic =   0.68048) maximal distance =0.02033087
 next E    =  -902.758311   (d E  =  -0.00493)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  117(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.5150871E-04  (-0.1743099E-01)
 number of electron     595.9999938 magnetization 
 augmentation part       -4.7296849 magnetization 

  free energy =  -0.902757982160E+03  energy without entropy=  -0.902848439288E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  117(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3045670E-03  (-0.3526018E-03)
 number of electron     595.9999938 magnetization 
 augmentation part       -4.7298381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1146
  1.1146

  free energy =  -0.902758286727E+03  energy without entropy=  -0.902848074128E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  117(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.4692709E-05  (-0.1218239E-04)
 number of electron     595.9999938 magnetization 
 augmentation part       -4.7290476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2176
  0.7613  1.6739

  free energy =  -0.902758282034E+03  energy without entropy=  -0.902849668672E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  117(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2261897E-04  (-0.1045081E-04)
 number of electron     595.9999938 magnetization 
 augmentation part       -4.7309766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2503
  2.4216  0.9734  0.3560

  free energy =  -0.902758304653E+03  energy without entropy=  -0.902846619129E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  117(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.3423084E-04  (-0.5350647E-05)
 number of electron     595.9999938 magnetization 
 augmentation part       -4.7300492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2096
  2.4575  1.0181  1.0181  0.3447

  free energy =  -0.902758270422E+03  energy without entropy=  -0.902848633370E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  117(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.2854111E-05  (-0.1433416E-05)
 number of electron     595.9999938 magnetization 
 augmentation part       -4.7300492 magnetization 

  free energy =  -0.902758273276E+03  energy without entropy=  -0.902848514657E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6472       2 -87.6488       3 -87.6503       4 -87.6514       5 -88.0238
       6 -88.0225       7 -88.0272       8 -88.0347       9 -87.6306      10 -87.6309
      11 -87.6353      12 -87.6328      13 -87.6567      14 -87.6535      15 -87.6591
      16 -87.6586      17 -87.6508      18 -87.6496      19 -87.6515      20 -87.6509
      21 -88.0199      22 -88.0308      23 -88.0251      24 -88.0256      25 -87.6351
      26 -87.6313      27 -87.6365      28 -87.6370      29 -87.6562      30 -87.6587
      31 -87.6582      32 -87.6581      33 -87.6502      34 -87.6496      35 -87.6516
      36 -87.6503      37 -88.0278      38 -88.0226      39 -88.0277      40 -88.0295
      41 -87.6359      42 -87.6356      43 -87.6381      44 -87.6342      45 -87.6565
      46 -87.6599      47 -87.6570      48 -87.6608      49 -87.6529      50 -87.6533
      51 -87.6486      52 -87.6513      53 -88.0306      54 -88.0441      55 -88.0237
      56 -88.0324      57 -87.6428      58 -87.6349      59 -87.6326      60 -87.6338
      61 -87.6610      62 -87.6620      63 -87.6575      64 -87.6590      65 -87.6518
      66 -87.6521      67 -87.6499      68 -87.6489      69 -88.0343      70 -88.0319
      71 -88.0280      72 -88.0315      73 -87.6346      74 -87.6376      75 -87.6309
      76 -87.6335      77 -87.6602      78 -87.6586      79 -87.6592      80 -87.6565
      81 -87.6511      82 -87.6502      83 -87.6509      84 -87.6490      85 -88.0326
      86 -88.0355      87 -88.0337      88 -88.0246      89 -87.6378      90 -87.6337
      91 -87.6367      92 -87.6340      93 -87.6560      94 -87.6608      95 -87.6586
      96 -87.6594      97 -86.2135      98 -74.7907      99 -74.8140     100 -74.8217
     101 -74.8069     102 -74.8159     103 -74.8233     104 -74.8440     105 -74.8212
     106 -74.8381     107 -74.8422     108 -74.8404     109 -74.8306     110 -74.8040
     111 -74.8081     112 -74.8102     113 -74.8165     114 -74.8132     115 -74.8108
     116 -74.8340     117 -74.8220     118 -74.8259     119 -74.8250     120 -74.8188
     121 -74.8355     122 -38.0994     123 -38.1902     124 -38.2039     125 -38.1626
     126 -38.1840     127 -38.1902     128 -38.2276     129 -38.1871     130 -38.2178
     131 -38.1789     132 -38.2160     133 -38.1989     134 -38.1519     135 -38.1845
     136 -38.1886     137 -38.1853     138 -38.1906     139 -38.1768     140 -38.2249
     141 -38.1962     142 -38.2174     143 -38.1884     144 -38.1876     145 -38.1932
     146 -34.9765     147 -34.7141     148 -34.7132     149 -34.7034     150 -34.7047
     151 -34.9516     152 -34.9737     153 -34.7283     154 -34.6921     155 -34.6711
     156 -34.7153     157 -34.9633     158 -33.4206     159 -33.4139     160 -66.0192
     161 -66.0309     162 -52.0965     163 -52.0878     164 -52.0929     165 -52.0838
 
 
 
 E-fermi :   2.2442     XC(G=0):  -6.8064     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5120      2.00000
      2     -19.5032      2.00000
      3     -19.4851      2.00000
      4     -19.4769      2.00000
      5     -19.4760      2.00000
      6     -19.4696      2.00000
      7     -19.0251      2.00000
      8     -19.0195      2.00000
      9     -19.0168      2.00000
     10     -19.0155      2.00000
     11     -19.0135      2.00000
     12     -19.0112      2.00000
     13     -19.0111      2.00000
     14     -19.0086      2.00000
     15     -19.0067      2.00000
     16     -19.0058      2.00000
     17     -19.0055      2.00000
     18     -19.0049      2.00000
     19     -18.6022      2.00000
     20     -18.5950      2.00000
     21     -18.5902      2.00000
     22     -18.5881      2.00000
     23     -18.5517      2.00000
     24     -18.5496      2.00000
     25     -15.4209      2.00000
     26     -15.2018      2.00000
     27     -10.4909      2.00000
     28     -10.4391      2.00000
     29     -10.2503      2.00000
     30      -9.9193      2.00000
     31      -9.7805      2.00000
     32      -9.7803      2.00000
     33      -9.4693      2.00000
     34      -9.4688      2.00000
     35      -9.4481      2.00000
     36      -9.0429      2.00000
     37      -9.0420      2.00000
     38      -8.9297      2.00000
     39      -8.7584      2.00000
     40      -8.6204      2.00000
     41      -8.6190      2.00000
     42      -8.4102      2.00000
     43      -8.4092      2.00000
     44      -8.3593      2.00000
     45      -8.2924      2.00000
     46      -8.2906      2.00000
     47      -8.2725      2.00000
     48      -8.2724      2.00000
     49      -8.1329      2.00000
     50      -8.1314      2.00000
     51      -8.1306      2.00000
     52      -8.1296      2.00000
     53      -8.1197      2.00000
     54      -8.1186      2.00000
     55      -8.1145      2.00000
     56      -8.0504      2.00000
     57      -8.0485      2.00000
     58      -8.0308      2.00000
     59      -8.0297      2.00000
     60      -8.0295      2.00000
     61      -8.0259      2.00000
     62      -8.0256      2.00000
     63      -8.0233      2.00000
     64      -7.8176      2.00000
     65      -7.8150      2.00000
     66      -7.8144      2.00000
     67      -7.8136      2.00000
     68      -7.7881      2.00000
     69      -7.7847      2.00000
     70      -7.6877      2.00000
     71      -7.4400      2.00000
     72      -7.4371      2.00000
     73      -7.4084      2.00000
     74      -7.4076      2.00000
     75      -7.4070      2.00000
     76      -7.4061      2.00000
     77      -7.1943      2.00000
     78      -7.1913      2.00000
     79      -7.1798      2.00000
     80      -7.1791      2.00000
     81      -6.9946      2.00000
     82      -6.9898      2.00000
     83      -6.9808      2.00000
     84      -6.8907      2.00000
     85      -6.8898      2.00000
     86      -6.7890      2.00000
     87      -6.7886      2.00000
     88      -6.7877      2.00000
     89      -6.7872      2.00000
     90      -6.4549      2.00000
     91      -6.1937      2.00000
     92      -6.1928      2.00000
     93      -6.1689      2.00000
     94      -6.1601      2.00000
     95      -6.1396      2.00000
     96      -6.1065      2.00000
     97      -6.0972      2.00000
     98      -6.0575      2.00000
     99      -6.0554      2.00000
    100      -6.0551      2.00000
    101      -6.0544      2.00000
    102      -6.0334      2.00000
    103      -5.7024      2.00000
    104      -5.4856      2.00000
    105      -5.4845      2.00000
    106      -5.4359      2.00000
    107      -5.4278      2.00000
    108      -5.3942      2.00000
    109      -5.3926      2.00000
    110      -5.3923      2.00000
    111      -5.3920      2.00000
    112      -5.1281      2.00000
    113      -5.1277      2.00000
    114      -5.1276      2.00000
    115      -5.1276      2.00000
    116      -5.0940      2.00000
    117      -5.0231      2.00000
    118      -5.0222      2.00000
    119      -4.8718      2.00000
    120      -4.8688      2.00000
    121      -4.8677      2.00000
    122      -4.8664      2.00000
    123      -4.6942      2.00000
    124      -4.6924      2.00000
    125      -4.6895      2.00000
    126      -4.6876      2.00000
    127      -4.6698      2.00000
    128      -4.6646      2.00000
    129      -4.6635      2.00000
    130      -4.6606      2.00000
    131      -4.6592      2.00000
    132      -4.5202      2.00000
    133      -4.3948      2.00000
    134      -4.3945      2.00000
    135      -4.3564      2.00000
    136      -4.3550      2.00000
    137      -4.2569      2.00000
    138      -4.1635      2.00000
    139      -4.1577      2.00000
    140      -4.0901      2.00000
    141      -4.0898      2.00000
    142      -4.0577      2.00000
    143      -4.0150      2.00000
    144      -3.9739      2.00000
    145      -3.8816      2.00000
    146      -3.7429      2.00000
    147      -3.7407      2.00000
    148      -3.6026      2.00000
    149      -3.6012      2.00000
    150      -3.4175      2.00000
    151      -3.4122      2.00000
    152      -3.4043      2.00000
    153      -3.3980      2.00000
    154      -3.3971      2.00000
    155      -3.3960      2.00000
    156      -3.3926      2.00000
    157      -3.3673      2.00000
    158      -3.3549      2.00000
    159      -3.3529      2.00000
    160      -3.3522      2.00000
    161      -3.3488      2.00000
    162      -3.3345      2.00000
    163      -3.0944      2.00000
    164      -3.0915      2.00000
    165      -3.0144      2.00000
    166      -2.9213      2.00000
    167      -2.9199      2.00000
    168      -2.8484      2.00000
    169      -2.8465      2.00000
    170      -2.8416      2.00000
    171      -2.8385      2.00000
    172      -2.6788      2.00000
    173      -2.6750      2.00000
    174      -2.6685      2.00000
    175      -2.6665      2.00000
    176      -2.6452      2.00000
    177      -2.5673      2.00000
    178      -2.5301      2.00000
    179      -2.5101      2.00000
    180      -2.5083      2.00000
    181      -2.4472      2.00000
    182      -2.4457      2.00000
    183      -2.4452      2.00000
    184      -2.4372      2.00000
    185      -2.4355      2.00000
    186      -2.4327      2.00000
    187      -2.4305      2.00000
    188      -2.4286      2.00000
    189      -2.4274      2.00000
    190      -2.3877      2.00000
    191      -2.3634      2.00000
    192      -2.3324      2.00000
    193      -2.3291      2.00000
    194      -2.3286      2.00000
    195      -2.3262      2.00000
    196      -2.3127      2.00000
    197      -2.1154      2.00000
    198      -2.1143      2.00000
    199      -2.0987      2.00000
    200      -2.0981      2.00000
    201      -2.0552      2.00000
    202      -2.0055      2.00000
    203      -1.9810      2.00000
    204      -1.9805      2.00000
    205      -1.9796      2.00000
    206      -1.9790      2.00000
    207      -1.8854      2.00000
    208      -1.8696      2.00000
    209      -1.8694      2.00000
    210      -1.8686      2.00000
    211      -1.8648      2.00000
    212      -1.7889      2.00000
    213      -1.7877      2.00000
    214      -1.6775      2.00000
    215      -1.6738      2.00000
    216      -1.6458      2.00000
    217      -1.6050      2.00000
    218      -1.5191      2.00000
    219      -1.4664      2.00000
    220      -1.4656      2.00000
    221      -1.3197      2.00000
    222      -1.2994      2.00000
    223      -1.2990      2.00000
    224      -1.2979      2.00000
    225      -1.2680      2.00000
    226      -1.2672      2.00000
    227      -1.2306      2.00000
    228      -1.1139      2.00000
    229      -1.1121      2.00000
    230      -1.1112      2.00000
    231      -1.1105      2.00000
    232      -1.0807      2.00000
    233      -1.0790      2.00000
    234      -1.0601      2.00000
    235      -1.0584      2.00000
    236      -1.0574      2.00000
    237      -1.0568      2.00000
    238      -0.9279      2.00000
    239      -0.9273      2.00000
    240      -0.9114      2.00000
    241      -0.8993      2.00000
    242      -0.8975      2.00000
    243      -0.8542      2.00000
    244      -0.8124      2.00000
    245      -0.8121      2.00000
    246      -0.6143      2.00000
    247      -0.6098      2.00000
    248      -0.5210      2.00000
    249      -0.5197      2.00000
    250      -0.4764      2.00000
    251      -0.4748      2.00000
    252      -0.4592      2.00000
    253      -0.4586      2.00000
    254      -0.4579      2.00000
    255      -0.4571      2.00000
    256      -0.4464      2.00000
    257      -0.3588      2.00000
    258      -0.3579      2.00000
    259      -0.3083      2.00000
    260      -0.3051      2.00000
    261      -0.2495      2.00000
    262      -0.2486      2.00000
    263      -0.2468      2.00000
    264      -0.2455      2.00000
    265      -0.1176      2.00000
    266      -0.1164      2.00000
    267      -0.0344      2.00000
    268       0.0094      2.00000
    269       0.0101      2.00000
    270       0.0699      2.00000
    271       0.1057      2.00000
    272       0.1061      2.00000
    273       0.1075      2.00000
    274       0.1089      2.00000
    275       0.1475      2.00000
    276       0.1481      2.00000
    277       0.2547      2.00000
    278       0.2565      2.00000
    279       0.3425      2.00000
    280       0.3426      2.00000
    281       0.4156      2.00000
    282       0.4170      2.00000
    283       0.4870      2.00000
    284       0.4877      2.00000
    285       0.4950      2.00000
    286       0.4962      2.00000
    287       0.5642      2.00000
    288       0.6809      2.00000
    289       0.7694      2.00000
    290       0.7729      2.00000
    291       0.7820      2.00000
    292       0.7845      2.00000
    293       0.8852      2.00000
    294       1.0019      2.00000
    295       1.2947      2.00000
    296       1.4231      2.00000
    297       1.6399      2.00017
    298       2.0730      2.00598
    299       2.3024      0.52996
    300       2.4380     -0.04318
    301       2.4394     -0.04489
    302       2.5217     -0.06445
    303       2.5228     -0.06404
    304       2.5238     -0.06370
    305       2.5255     -0.06306
    306       2.5807     -0.03862
    307       2.8062     -0.00052
    308       2.8835     -0.00006
    309       2.8852     -0.00006
    310       2.9934     -0.00000
    311       3.0888     -0.00000
    312       3.0901     -0.00000
    313       3.1854     -0.00000
    314       3.1869     -0.00000
    315       3.1959     -0.00000
    316       3.1976     -0.00000
    317       3.2734     -0.00000
    318       3.2748     -0.00000
    319       3.2753     -0.00000
    320       3.2766     -0.00000
    321       3.2803     -0.00000
    322       3.3404     -0.00000
    323       3.3426     -0.00000
    324       3.3672     -0.00000
    325       3.3675     -0.00000
    326       3.4020     -0.00000
    327       3.4032     -0.00000
    328       3.4741     -0.00000
    329       3.4750     -0.00000
    330       3.4782     -0.00000
    331       3.4793     -0.00000
    332       3.4802     -0.00000
    333       3.4817     -0.00000
    334       3.5511     -0.00000
    335       3.5518     -0.00000
    336       3.5523     -0.00000
    337       3.5534     -0.00000
    338       3.6272     -0.00000
    339       3.6285     -0.00000
    340       3.6313     -0.00000
    341       3.6355     -0.00000
    342       3.8824     -0.00000
    343       3.8853     -0.00000
    344       4.0037     -0.00000
    345       4.0314     -0.00000
    346       4.0320     -0.00000
    347       4.0332     -0.00000
    348       4.0337     -0.00000
    349       4.1247     -0.00000
    350       4.1275     -0.00000
    351       4.1283     -0.00000
    352       4.1289     -0.00000
    353       4.1326     -0.00000
    354       4.1606     -0.00000
    355       4.3551     -0.00000
    356       4.3570     -0.00000
    357       4.3584     -0.00000
    358       4.3599     -0.00000
    359       4.3651     -0.00000
    360       4.3834     -0.00000
    361       4.4194     -0.00000
    362       4.4229     -0.00000
    363       4.4583     -0.00000
    364       4.4601     -0.00000
    365       4.5222     -0.00000
    366       4.5899     -0.00000
    367       4.7258     -0.00000
    368       4.7258     -0.00000
    369       4.7521     -0.00000
    370       4.7529     -0.00000
    371       4.8032     -0.00000
    372       4.8279     -0.00000
    373       4.8294     -0.00000
    374       4.9072     -0.00000
    375       4.9393     -0.00000
    376       4.9403     -0.00000
    377       4.9430     -0.00000
    378       4.9448     -0.00000
    379       4.9742     -0.00000
    380       4.9762     -0.00000
    381       5.0458     -0.00000
    382       5.0467     -0.00000
    383       5.0722     -0.00000
    384       5.0732     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3760      2.00000
      2     -19.3637      2.00000
      3     -19.3573      2.00000
      4     -19.3527      2.00000
      5     -19.3519      2.00000
      6     -19.3434      2.00000
      7     -19.3422      2.00000
      8     -19.3355      2.00000
      9     -19.3345      2.00000
     10     -19.3304      2.00000
     11     -19.3290      2.00000
     12     -19.3245      2.00000
     13     -18.7228      2.00000
     14     -18.7192      2.00000
     15     -18.7168      2.00000
     16     -18.7111      2.00000
     17     -18.7100      2.00000
     18     -18.7057      2.00000
     19     -18.6989      2.00000
     20     -18.6957      2.00000
     21     -18.6935      2.00000
     22     -18.6855      2.00000
     23     -18.6741      2.00000
     24     -18.6632      2.00000
     25     -15.4209      2.00000
     26     -15.2017      2.00000
     27     -10.4908      2.00000
     28     -10.4391      2.00000
     29      -9.7235      2.00000
     30      -9.7218      2.00000
     31      -9.4049      2.00000
     32      -9.4003      2.00000
     33      -9.2831      2.00000
     34      -9.2823      2.00000
     35      -9.2812      2.00000
     36      -9.2805      2.00000
     37      -9.0001      2.00000
     38      -8.9990      2.00000
     39      -8.9953      2.00000
     40      -8.9934      2.00000
     41      -8.9626      2.00000
     42      -8.9541      2.00000
     43      -8.7586      2.00000
     44      -8.6404      2.00000
     45      -8.6381      2.00000
     46      -8.6326      2.00000
     47      -8.6285      2.00000
     48      -8.4843      2.00000
     49      -8.4734      2.00000
     50      -8.2878      2.00000
     51      -8.2864      2.00000
     52      -8.2810      2.00000
     53      -8.2767      2.00000
     54      -8.1145      2.00000
     55      -8.0271      2.00000
     56      -8.0261      2.00000
     57      -8.0246      2.00000
     58      -8.0237      2.00000
     59      -7.9682      2.00000
     60      -7.9674      2.00000
     61      -7.9635      2.00000
     62      -7.9610      2.00000
     63      -7.9375      2.00000
     64      -7.9278      2.00000
     65      -7.7012      2.00000
     66      -7.7007      2.00000
     67      -7.6980      2.00000
     68      -7.6968      2.00000
     69      -7.6563      2.00000
     70      -7.6553      2.00000
     71      -7.6503      2.00000
     72      -7.6491      2.00000
     73      -7.2837      2.00000
     74      -7.2808      2.00000
     75      -7.2715      2.00000
     76      -7.2672      2.00000
     77      -7.2630      2.00000
     78      -7.2566      2.00000
     79      -7.2323      2.00000
     80      -7.2295      2.00000
     81      -7.2270      2.00000
     82      -7.2184      2.00000
     83      -7.2177      2.00000
     84      -7.2127      2.00000
     85      -7.2049      2.00000
     86      -7.2019      2.00000
     87      -6.5489      2.00000
     88      -6.5482      2.00000
     89      -6.5297      2.00000
     90      -6.5251      2.00000
     91      -6.1120      2.00000
     92      -6.1093      2.00000
     93      -6.1083      2.00000
     94      -6.0984      2.00000
     95      -6.0979      2.00000
     96      -6.0951      2.00000
     97      -6.0328      2.00000
     98      -6.0162      2.00000
     99      -6.0057      2.00000
    100      -6.0046      2.00000
    101      -6.0012      2.00000
    102      -5.9279      2.00000
    103      -5.9255      2.00000
    104      -5.4915      2.00000
    105      -5.4884      2.00000
    106      -5.3368      2.00000
    107      -5.3262      2.00000
    108      -5.3253      2.00000
    109      -5.3160      2.00000
    110      -5.0001      2.00000
    111      -4.9990      2.00000
    112      -4.9987      2.00000
    113      -4.9983      2.00000
    114      -4.8565      2.00000
    115      -4.8521      2.00000
    116      -4.8144      2.00000
    117      -4.8124      2.00000
    118      -4.8114      2.00000
    119      -4.8104      2.00000
    120      -4.6691      2.00000
    121      -4.5567      2.00000
    122      -4.5557      2.00000
    123      -4.5541      2.00000
    124      -4.5524      2.00000
    125      -4.3374      2.00000
    126      -4.3359      2.00000
    127      -4.3342      2.00000
    128      -4.3323      2.00000
    129      -4.2908      2.00000
    130      -4.2886      2.00000
    131      -4.2576      2.00000
    132      -4.2484      2.00000
    133      -4.2453      2.00000
    134      -4.2442      2.00000
    135      -4.2436      2.00000
    136      -4.0609      2.00000
    137      -3.9740      2.00000
    138      -3.9347      2.00000
    139      -3.9324      2.00000
    140      -3.9311      2.00000
    141      -3.9291      2.00000
    142      -3.8826      2.00000
    143      -3.6429      2.00000
    144      -3.6413      2.00000
    145      -3.5609      2.00000
    146      -3.5606      2.00000
    147      -3.5586      2.00000
    148      -3.5543      2.00000
    149      -3.2968      2.00000
    150      -3.2963      2.00000
    151      -3.2933      2.00000
    152      -3.2916      2.00000
    153      -3.2151      2.00000
    154      -3.2044      2.00000
    155      -3.1929      2.00000
    156      -3.1820      2.00000
    157      -3.0996      2.00000
    158      -3.0952      2.00000
    159      -3.0932      2.00000
    160      -3.0926      2.00000
    161      -3.0113      2.00000
    162      -2.9996      2.00000
    163      -2.9987      2.00000
    164      -2.9951      2.00000
    165      -2.9947      2.00000
    166      -2.9549      2.00000
    167      -2.9533      2.00000
    168      -2.9475      2.00000
    169      -2.9461      2.00000
    170      -2.9019      2.00000
    171      -2.9011      2.00000
    172      -2.8983      2.00000
    173      -2.8974      2.00000
    174      -2.8741      2.00000
    175      -2.8735      2.00000
    176      -2.7690      2.00000
    177      -2.7565      2.00000
    178      -2.7382      2.00000
    179      -2.7245      2.00000
    180      -2.6204      2.00000
    181      -2.6196      2.00000
    182      -2.4628      2.00000
    183      -2.4571      2.00000
    184      -2.3890      2.00000
    185      -2.3642      2.00000
    186      -2.3504      2.00000
    187      -2.3495      2.00000
    188      -2.3477      2.00000
    189      -2.3474      2.00000
    190      -2.3269      2.00000
    191      -2.3263      2.00000
    192      -2.3252      2.00000
    193      -2.3244      2.00000
    194      -2.1795      2.00000
    195      -2.1778      2.00000
    196      -2.1761      2.00000
    197      -2.1737      2.00000
    198      -2.1584      2.00000
    199      -2.1576      2.00000
    200      -2.1531      2.00000
    201      -2.1489      2.00000
    202      -2.1467      2.00000
    203      -2.1457      2.00000
    204      -2.1438      2.00000
    205      -2.1412      2.00000
    206      -2.0500      2.00000
    207      -2.0478      2.00000
    208      -2.0064      2.00000
    209      -1.9350      2.00000
    210      -1.9321      2.00000
    211      -1.8943      2.00000
    212      -1.8934      2.00000
    213      -1.8894      2.00000
    214      -1.8885      2.00000
    215      -1.8758      2.00000
    216      -1.7297      2.00000
    217      -1.7293      2.00000
    218      -1.7275      2.00000
    219      -1.7259      2.00000
    220      -1.6711      2.00000
    221      -1.6678      2.00000
    222      -1.6393      2.00000
    223      -1.6378      2.00000
    224      -1.6369      2.00000
    225      -1.6355      2.00000
    226      -1.6232      2.00000
    227      -1.6166      2.00000
    228      -1.5260      2.00000
    229      -1.5244      2.00000
    230      -1.5240      2.00000
    231      -1.5238      2.00000
    232      -1.5172      2.00000
    233      -1.3216      2.00000
    234      -1.3173      2.00000
    235      -1.3131      2.00000
    236      -1.2116      2.00000
    237      -1.2110      2.00000
    238      -1.2077      2.00000
    239      -1.2065      2.00000
    240      -1.1402      2.00000
    241      -1.1370      2.00000
    242      -1.0351      2.00000
    243      -1.0320      2.00000
    244      -1.0253      2.00000
    245      -1.0247      2.00000
    246      -0.9956      2.00000
    247      -0.9907      2.00000
    248      -0.9767      2.00000
    249      -0.9746      2.00000
    250      -0.9741      2.00000
    251      -0.9702      2.00000
    252      -0.8516      2.00000
    253      -0.6450      2.00000
    254      -0.6406      2.00000
    255      -0.5860      2.00000
    256      -0.5858      2.00000
    257      -0.5855      2.00000
    258      -0.5847      2.00000
    259      -0.5337      2.00000
    260      -0.5328      2.00000
    261      -0.5287      2.00000
    262      -0.5274      2.00000
    263      -0.5173      2.00000
    264      -0.5161      2.00000
    265      -0.5149      2.00000
    266      -0.5145      2.00000
    267      -0.3914      2.00000
    268      -0.3871      2.00000
    269      -0.2680      2.00000
    270      -0.2671      2.00000
    271      -0.2642      2.00000
    272      -0.2629      2.00000
    273      -0.1708      2.00000
    274      -0.1698      2.00000
    275      -0.1025      2.00000
    276      -0.1021      2.00000
    277      -0.0761      2.00000
    278      -0.0754      2.00000
    279       0.0102      2.00000
    280       0.0132      2.00000
    281       0.0180      2.00000
    282       0.0211      2.00000
    283       0.0946      2.00000
    284       0.0959      2.00000
    285       0.0995      2.00000
    286       0.1002      2.00000
    287       0.4188      2.00000
    288       0.4196      2.00000
    289       0.4219      2.00000
    290       0.4230      2.00000
    291       0.5922      2.00000
    292       0.5941      2.00000
    293       0.5947      2.00000
    294       0.5951      2.00000
    295       0.6414      2.00000
    296       0.6464      2.00000
    297       1.6355      2.00015
    298       2.0794      1.99189
    299       2.4876     -0.07090
    300       2.4917     -0.07087
    301       2.7523     -0.00193
    302       2.7538     -0.00186
    303       3.0095     -0.00000
    304       3.0121     -0.00000
    305       3.3076     -0.00000
    306       3.3103     -0.00000
    307       3.3109     -0.00000
    308       3.3114     -0.00000
    309       3.3124     -0.00000
    310       3.3155     -0.00000
    311       3.4119     -0.00000
    312       3.4132     -0.00000
    313       3.4134     -0.00000
    314       3.4148     -0.00000
    315       3.6413     -0.00000
    316       3.6438     -0.00000
    317       3.6572     -0.00000
    318       3.6602     -0.00000
    319       3.6603     -0.00000
    320       3.6626     -0.00000
    321       3.6907     -0.00000
    322       3.6963     -0.00000
    323       3.7015     -0.00000
    324       3.7051     -0.00000
    325       3.7694     -0.00000
    326       3.7740     -0.00000
    327       3.7757     -0.00000
    328       3.7786     -0.00000
    329       4.0556     -0.00000
    330       4.0595     -0.00000
    331       4.0603     -0.00000
    332       4.0635     -0.00000
    333       4.1055     -0.00000
    334       4.1082     -0.00000
    335       4.2000     -0.00000
    336       4.2017     -0.00000
    337       4.2123     -0.00000
    338       4.2144     -0.00000
    339       4.3905     -0.00000
    340       4.3917     -0.00000
    341       4.3939     -0.00000
    342       4.3957     -0.00000
    343       4.4899     -0.00000
    344       4.4911     -0.00000
    345       4.4919     -0.00000
    346       4.4925     -0.00000
    347       4.4936     -0.00000
    348       4.4949     -0.00000
    349       4.5414     -0.00000
    350       4.5426     -0.00000
    351       4.5441     -0.00000
    352       4.5448     -0.00000
    353       4.5861     -0.00000
    354       4.5966     -0.00000
    355       4.8199     -0.00000
    356       4.8207     -0.00000
    357       4.8256     -0.00000
    358       4.8264     -0.00000
    359       4.9466     -0.00000
    360       4.9507     -0.00000
    361       4.9916     -0.00000
    362       4.9922     -0.00000
    363       4.9924     -0.00000
    364       4.9929     -0.00000
    365       4.9989     -0.00000
    366       4.9999     -0.00000
    367       5.1250     -0.00000
    368       5.1260     -0.00000
    369       5.1311     -0.00000
    370       5.1316     -0.00000
    371       5.1482     -0.00000
    372       5.1555     -0.00000
    373       5.3125     -0.00000
    374       5.3213     -0.00000
    375       5.3497     -0.00000
    376       5.3514     -0.00000
    377       5.3539     -0.00000
    378       5.3543     -0.00000
    379       5.4105     -0.00000
    380       5.4108     -0.00000
    381       5.4137     -0.00000
    382       5.4163     -0.00000
    383       5.6420     -0.00000
    384       5.6439     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.415  36.863  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
  0.000   0.000  -0.000   0.000   4.255  -0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.802   0.000
  0.000   0.000  -0.000   0.000   7.933  -0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.001   0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003  -0.000   0.000   0.000   0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.001  -0.003  -0.002   2.892   0.000   0.000  -0.648  -0.000
  0.000  -0.000   0.000   0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000   0.000  -0.000  -0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23730.35975-33834.98161 24162.28043    50.26453   -52.16562   104.47879
  Hartree 30595.91167-24652.31399 29902.62768    33.54850   -47.62750    73.17752
  E(xc)   -2173.88825 -2177.28937 -2170.85251     0.05916     0.00533     0.07842
  Local  -61751.21537 50978.29282-61401.53710   -81.94859    99.81186  -175.21215
  n-local  2964.92337  2972.06962  2983.47713     0.58412     0.11458     0.87380
  augment  -398.20212  -385.41291  -397.80627    -0.06098     0.01347    -0.10030
  Kinetic  6763.95152  6817.89335  6608.37601    -2.35863    -0.22457    -3.22562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.8084152    -19.3910829    -51.0836183      0.0881278     -0.0724624      0.0704594
  in kB       -2.5764177     -8.6012324    -22.6589755      0.0390905     -0.0321419      0.0312534
  external PRESSURE =     -11.2788752 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.246E-01 0.273E+02 0.176E+01   0.235E-01 -.272E+02 -.182E+01   0.125E-02 -.350E-01 0.795E-01   0.287E-04 0.454E-04 0.474E-05
   -.180E-01 -.163E+02 0.173E+01   0.181E-01 0.162E+02 -.167E+01   0.922E-03 0.613E-01 -.769E-01   0.165E-04 -.115E-03 -.179E-06
   -.224E-01 0.272E+02 0.165E+01   0.182E-01 -.271E+02 -.161E+01   0.389E-02 -.510E-01 -.747E-01   0.237E-04 0.337E-05 -.277E-04
   -.107E-01 -.166E+02 0.814E+00   0.783E-02 0.165E+02 -.853E+00   0.311E-02 0.564E-01 0.716E-01   0.244E-04 -.102E-03 -.363E-05
   0.105E+01 -.150E+03 -.379E+02   -.102E+01 0.149E+03 0.391E+02   -.381E-01 0.140E+01 -.123E+01   0.942E-04 0.252E-03 -.208E-03
   0.188E+01 0.166E+03 0.617E+02   -.186E+01 -.165E+03 -.629E+02   -.304E-01 -.140E+01 0.118E+01   0.171E-04 -.489E-04 -.826E-04
   0.222E+01 -.144E+03 0.651E+02   -.220E+01 0.143E+03 -.664E+02   -.363E-01 0.138E+01 0.128E+01   -.258E-03 -.357E-03 -.267E-03
   0.228E+01 0.169E+03 -.480E+02   -.227E+01 -.168E+03 0.493E+02   -.370E-01 -.143E+01 -.128E+01   -.139E-03 -.305E-03 -.362E-04
   0.508E-01 0.108E+03 0.670E+01   -.223E-01 -.109E+03 -.731E+01   -.206E-01 0.302E+00 0.612E+00   0.132E-03 0.465E-04 0.802E-04
   -.135E-01 -.101E+03 0.367E+01   0.365E-01 0.101E+03 -.309E+01   -.245E-01 -.277E+00 -.582E+00   0.163E-04 0.220E-03 0.246E-04
   0.235E+00 0.107E+03 0.209E+01   -.193E+00 -.107E+03 -.154E+01   -.543E-01 0.279E+00 -.567E+00   -.173E-03 0.280E-03 0.995E-04
   0.214E+00 -.103E+03 0.471E+01   -.174E+00 0.104E+03 -.525E+01   -.545E-01 -.267E+00 0.562E+00   -.127E-03 0.373E-04 -.127E-03
   -.522E-01 -.590E+02 0.322E+01   0.479E-01 0.589E+02 -.324E+01   0.711E-02 0.222E-01 0.537E-01   0.549E-04 -.657E-04 0.233E-03
   -.701E-01 0.713E+02 0.256E+01   0.552E-01 -.712E+02 -.254E+01   0.132E-01 0.169E-01 -.671E-01   0.930E-04 0.118E-03 -.163E-03
   -.126E-01 -.575E+02 0.348E+01   0.634E-02 0.575E+02 -.349E+01   0.914E-02 0.302E-01 -.328E-01   -.315E-04 0.245E-04 0.113E-03
   -.200E-01 0.721E+02 0.103E+01   0.184E-01 -.720E+02 -.999E+00   0.316E-02 -.315E-01 0.169E-01   0.159E-04 0.580E-04 0.477E-04
   -.306E-01 0.272E+02 -.827E+00   0.287E-01 -.271E+02 0.784E+00   0.943E-03 -.614E-01 0.700E-01   0.188E-04 0.919E-04 -.519E-04
   -.286E-01 -.145E+02 0.250E+00   0.272E-01 0.144E+02 -.205E+00   0.222E-02 0.527E-01 -.688E-01   0.232E-04 0.559E-04 -.529E-04
   -.692E-03 0.273E+02 -.146E+01   0.271E-02 -.273E+02 0.150E+01   -.124E-02 -.616E-01 -.665E-01   -.431E-05 0.559E-04 0.217E-04
   -.225E-01 -.148E+02 0.119E+01   0.207E-01 0.147E+02 -.123E+01   0.260E-02 0.587E-01 0.749E-01   0.783E-06 0.770E-04 -.464E-04
   0.223E+00 -.133E+03 -.578E+02   -.223E+00 0.131E+03 0.590E+02   -.470E-02 0.137E+01 -.123E+01   0.896E-04 -.329E-03 -.107E-03
   0.204E+01 0.151E+03 0.523E+02   -.196E+01 -.150E+03 -.535E+02   -.862E-01 -.140E+01 0.127E+01   -.551E-04 -.249E-03 0.164E-03
   0.130E+01 -.141E+03 0.400E+02   -.129E+01 0.140E+03 -.412E+02   -.141E-01 0.140E+01 0.129E+01   -.226E-04 -.612E-03 0.148E-04
   0.241E+01 0.153E+03 -.469E+02   -.238E+01 -.152E+03 0.482E+02   -.415E-01 -.136E+01 -.128E+01   -.556E-04 0.960E-04 0.188E-03
   -.200E-01 0.105E+03 -.249E+00   0.385E-01 -.105E+03 -.335E+00   -.206E-01 0.271E+00 0.585E+00   0.117E-04 -.680E-04 -.462E-04
   -.259E+00 -.897E+02 -.815E+00   0.272E+00 0.900E+02 0.142E+01   -.139E-01 -.305E+00 -.616E+00   0.812E-04 -.249E-03 -.170E-03
   0.238E+00 0.107E+03 -.592E+01   -.197E+00 -.107E+03 0.647E+01   -.495E-01 0.301E+00 -.560E+00   -.479E-04 0.286E-04 0.562E-04
   0.661E-01 -.919E+02 0.634E+01   -.348E-01 0.922E+02 -.688E+01   -.405E-01 -.259E+00 0.554E+00   -.191E-03 -.225E-03 -.123E-03
   -.612E-01 -.556E+02 -.171E+01   0.541E-01 0.555E+02 0.170E+01   0.950E-02 -.389E-02 0.598E-01   0.420E-04 -.731E-05 0.465E-04
   -.392E-01 0.686E+02 0.342E+00   0.469E-01 -.685E+02 -.338E+00   -.922E-03 -.909E-02 -.503E-01   0.319E-04 0.220E-04 -.168E-03
   -.349E-01 -.568E+02 -.259E+01   0.327E-01 0.567E+02 0.257E+01   0.487E-02 0.283E-01 -.261E-01   0.204E-04 0.500E-04 -.886E-04
   -.209E-01 0.689E+02 0.110E+01   0.106E-01 -.688E+02 -.108E+01   0.129E-01 -.162E-01 0.324E-01   -.429E-04 -.260E-04 -.142E-03
   -.120E-01 0.277E+02 -.105E+01   0.125E-01 -.277E+02 0.101E+01   0.126E-03 -.550E-01 0.815E-01   0.163E-04 0.341E-04 0.869E-04
   -.158E-01 -.159E+02 -.187E+01   0.150E-01 0.159E+02 0.191E+01   0.125E-02 0.610E-01 -.739E-01   0.118E-04 0.214E-04 0.215E-04
   -.122E-01 0.277E+02 -.959E-01   0.107E-01 -.277E+02 0.133E+00   0.978E-03 -.469E-01 -.757E-01   0.812E-05 -.211E-04 0.994E-04
   -.938E-02 -.154E+02 -.209E+01   0.894E-02 0.153E+02 0.205E+01   0.804E-03 0.501E-01 0.782E-01   -.638E-06 0.651E-04 -.347E-04
   0.172E+01 -.160E+03 -.605E+02   -.170E+01 0.159E+03 0.618E+02   -.333E-01 0.138E+01 -.130E+01   0.338E-04 0.236E-03 -.869E-04
   0.180E+01 0.163E+03 0.434E+02   -.179E+01 -.162E+03 -.447E+02   -.762E-03 -.135E+01 0.128E+01   0.154E-03 -.161E-03 -.145E-03
   0.234E+01 -.163E+03 0.503E+02   -.231E+01 0.162E+03 -.516E+02   -.213E-01 0.140E+01 0.132E+01   -.956E-04 0.750E-04 0.120E-03
   0.225E+01 0.160E+03 -.608E+02   -.223E+01 -.159E+03 0.621E+02   -.141E-01 -.140E+01 -.129E+01   0.585E-04 0.149E-03 0.934E-04
   0.147E+00 0.112E+03 -.690E+00   -.121E+00 -.112E+03 0.120E+00   -.336E-01 0.295E+00 0.575E+00   0.227E-04 0.218E-03 0.111E-03
   0.455E-01 -.998E+02 -.846E+01   -.217E-01 0.100E+03 0.904E+01   -.295E-01 -.243E+00 -.568E+00   0.124E-04 -.540E-04 0.724E-05
   0.102E+00 0.113E+03 -.233E+01   -.862E-01 -.113E+03 0.287E+01   -.104E-01 0.293E+00 -.545E+00   -.134E-03 0.366E-03 0.192E-03
   0.236E-01 -.963E+02 -.503E+01   -.304E-02 0.967E+02 0.446E+01   -.245E-01 -.315E+00 0.576E+00   -.996E-04 -.215E-03 -.749E-04
   0.302E-02 -.609E+02 -.243E+01   -.241E-02 0.609E+02 0.243E+01   0.408E-02 -.205E-02 0.645E-01   0.288E-04 0.110E-04 0.140E-04
   -.229E-01 0.713E+02 -.205E+01   0.208E-01 -.712E+02 0.204E+01   0.558E-02 -.297E-01 -.337E-01   0.377E-04 0.115E-03 -.184E-04
   0.183E-01 -.616E+02 -.217E+00   -.223E-01 0.616E+02 0.197E+00   0.716E-02 0.256E-01 -.430E-01   -.251E-04 -.299E-04 -.416E-04
   0.103E-01 0.705E+02 -.272E+01   -.152E-01 -.704E+02 0.275E+01   0.633E-02 -.501E-01 0.332E-01   0.661E-05 0.256E-04 0.301E-04
   0.221E-01 0.273E+02 0.180E+01   -.227E-01 -.273E+02 -.182E+01   0.169E-02 -.497E-01 0.603E-01   -.225E-04 -.413E-04 -.641E-04
   0.182E-01 -.163E+02 0.170E+01   -.193E-01 0.162E+02 -.167E+01   0.217E-02 0.588E-01 -.630E-01   -.162E-04 -.853E-04 0.395E-04
   0.208E-01 0.271E+02 0.166E+01   -.176E-01 -.271E+02 -.161E+01   -.130E-02 -.496E-01 -.778E-01   -.187E-04 0.214E-04 -.282E-04
   0.118E-01 -.166E+02 0.818E+00   -.960E-02 0.165E+02 -.858E+00   -.183E-03 0.595E-01 0.702E-01   -.198E-04 -.889E-04 -.604E-05
   0.414E+01 -.150E+03 -.365E+02   -.412E+01 0.148E+03 0.379E+02   -.141E-01 0.143E+01 -.138E+01   -.226E-03 -.586E-05 0.256E-03
   0.319E+01 0.165E+03 0.597E+02   -.320E+01 -.164E+03 -.611E+02   0.142E-01 -.144E+01 0.138E+01   -.651E-04 -.190E-03 -.263E-03
   0.230E+01 -.140E+03 0.661E+02   -.233E+01 0.139E+03 -.673E+02   0.436E-01 0.139E+01 0.127E+01   0.446E-03 -.420E-03 -.327E-03
   0.287E+01 0.168E+03 -.478E+02   -.284E+01 -.167E+03 0.491E+02   -.164E-01 -.142E+01 -.127E+01   0.251E-03 0.761E-05 0.210E-03
   0.562E+00 0.109E+03 0.716E+01   -.550E+00 -.109E+03 -.765E+01   -.942E-02 0.264E+00 0.495E+00   -.102E-03 0.583E-03 -.955E-04
   0.528E+00 -.101E+03 0.355E+01   -.510E+00 0.101E+03 -.303E+01   -.235E-01 -.267E+00 -.547E+00   -.371E-04 -.336E-03 -.107E-04
   0.527E+00 0.106E+03 0.234E+01   -.491E+00 -.106E+03 -.173E+01   -.105E-01 0.293E+00 -.630E+00   0.209E-03 0.289E-03 0.152E-03
   0.415E+00 -.103E+03 0.472E+01   -.391E+00 0.103E+03 -.528E+01   -.220E-01 -.269E+00 0.574E+00   0.157E-03 -.420E-04 -.159E-03
   0.915E-01 -.590E+02 0.329E+01   -.102E+00 0.590E+02 -.327E+01   0.990E-02 0.413E-01 0.229E-01   -.507E-04 -.135E-03 0.768E-04
   0.717E-02 0.714E+02 0.234E+01   -.267E-01 -.714E+02 -.239E+01   0.153E-01 -.520E-01 -.171E-02   -.571E-04 0.111E-03 0.151E-04
   0.531E-01 -.573E+02 0.358E+01   -.636E-01 0.573E+02 -.357E+01   0.855E-02 0.135E-01 -.537E-01   0.404E-04 -.804E-04 0.629E-04
   0.672E-01 0.720E+02 0.998E+00   -.704E-01 -.720E+02 -.978E+00   0.461E-02 -.300E-01 0.254E-01   -.192E-04 0.722E-04 -.643E-05
   0.293E-01 0.272E+02 -.816E+00   -.304E-01 -.271E+02 0.781E+00   0.100E-02 -.538E-01 0.675E-01   -.178E-04 0.115E-03 -.393E-04
   0.292E-01 -.145E+02 0.233E+00   -.282E-01 0.145E+02 -.203E+00   0.993E-03 0.600E-01 -.599E-01   -.185E-04 0.114E-03 -.263E-04
   0.370E-02 0.273E+02 -.146E+01   -.399E-02 -.272E+02 0.151E+01   0.143E-02 -.565E-01 -.699E-01   0.880E-05 0.809E-04 0.147E-04
   0.229E-01 -.147E+02 0.118E+01   -.225E-01 0.147E+02 -.123E+01   0.914E-03 0.585E-01 0.792E-01   -.138E-06 0.393E-04 -.307E-04
   0.451E+01 -.136E+03 -.573E+02   -.455E+01 0.134E+03 0.586E+02   0.276E-01 0.140E+01 -.134E+01   -.154E-03 -.872E-03 0.370E-03
   0.347E+01 0.151E+03 0.512E+02   -.347E+01 -.150E+03 -.526E+02   0.485E-03 -.140E+01 0.135E+01   -.225E-04 0.279E-04 -.116E-03
   0.406E+01 -.137E+03 0.389E+02   -.402E+01 0.136E+03 -.402E+02   -.344E-01 0.142E+01 0.130E+01   0.856E-04 -.842E-03 -.287E-04
   0.235E+01 0.152E+03 -.480E+02   -.240E+01 -.150E+03 0.493E+02   0.524E-01 -.144E+01 -.125E+01   0.321E-03 0.142E-03 0.400E-03
   0.626E+00 0.105E+03 -.185E+00   -.591E+00 -.106E+03 -.354E+00   -.356E-01 0.274E+00 0.548E+00   -.347E-04 0.309E-04 -.885E-04
   0.712E+00 -.905E+02 -.127E+01   -.693E+00 0.908E+02 0.181E+01   -.182E-01 -.281E+00 -.539E+00   -.585E-04 -.475E-03 0.154E-03
   0.359E+00 0.106E+03 -.565E+01   -.348E+00 -.106E+03 0.625E+01   -.157E-02 0.324E+00 -.602E+00   0.111E-03 -.150E-04 0.606E-04
   0.508E+00 -.909E+02 0.621E+01   -.480E+00 0.912E+02 -.679E+01   -.320E-01 -.270E+00 0.584E+00   0.195E-03 -.200E-03 -.516E-04
   0.844E-01 -.558E+02 -.155E+01   -.991E-01 0.558E+02 0.158E+01   0.130E-01 0.434E-01 0.201E-01   -.330E-04 0.700E-04 -.302E-04
   0.106E+00 0.686E+02 0.320E+00   -.112E+00 -.685E+02 -.344E+00   0.457E-02 -.167E-01 -.279E-01   -.326E-04 0.348E-04 -.111E-03
   0.955E-01 -.567E+02 -.258E+01   -.104E+00 0.566E+02 0.257E+01   0.100E-01 0.426E-01 -.294E-01   -.261E-05 0.538E-04 -.441E-04
   -.435E-01 0.687E+02 0.957E+00   0.162E-01 -.686E+02 -.975E+00   0.168E-01 0.276E-01 0.750E-01   0.723E-04 0.409E-04 -.954E-04
   0.152E-01 0.277E+02 -.105E+01   -.141E-01 -.277E+02 0.101E+01   0.475E-03 -.562E-01 0.783E-01   -.735E-05 0.524E-05 0.731E-04
   0.174E-01 -.159E+02 -.186E+01   -.170E-01 0.159E+02 0.190E+01   0.912E-03 0.575E-01 -.735E-01   -.317E-05 0.580E-05 0.216E-04
   0.105E-01 0.277E+02 -.947E-01   -.116E-01 -.277E+02 0.134E+00   0.125E-02 -.460E-01 -.761E-01   -.686E-05 -.112E-04 0.862E-04
   0.106E-01 -.154E+02 -.210E+01   -.108E-01 0.153E+02 0.205E+01   0.156E-02 0.549E-01 0.802E-01   0.331E-05 0.768E-04 -.270E-04
   0.276E+01 -.161E+03 -.601E+02   -.278E+01 0.159E+03 0.614E+02   0.201E-01 0.143E+01 -.134E+01   0.762E-05 -.220E-03 0.168E-03
   0.328E+01 0.164E+03 0.434E+02   -.329E+01 -.163E+03 -.447E+02   0.924E-02 -.142E+01 0.133E+01   -.603E-04 0.302E-03 -.421E-03
   0.275E+01 -.162E+03 0.505E+02   -.273E+01 0.161E+03 -.518E+02   -.223E-01 0.145E+01 0.132E+01   0.221E-03 -.146E-03 -.167E-03
   0.344E+01 0.159E+03 -.612E+02   -.338E+01 -.157E+03 0.625E+02   -.549E-01 -.144E+01 -.127E+01   0.115E-03 0.336E-03 0.125E-03
   0.494E+00 0.112E+03 -.576E+00   -.456E+00 -.113E+03 0.331E-01   -.321E-01 0.286E+00 0.548E+00   0.690E-04 0.277E-03 -.165E-03
   0.533E+00 -.100E+03 -.842E+01   -.489E+00 0.100E+03 0.897E+01   -.400E-01 -.247E+00 -.555E+00   0.572E-04 -.975E-04 0.139E-03
   0.361E+00 0.113E+03 -.229E+01   -.347E+00 -.113E+03 0.284E+01   -.150E-01 0.283E+00 -.557E+00   0.103E-03 0.291E-03 0.185E-03
   0.427E+00 -.958E+02 -.520E+01   -.423E+00 0.961E+02 0.463E+01   -.929E-02 -.303E+00 0.551E+00   0.810E-04 -.198E-03 -.684E-04
   0.563E-01 -.610E+02 -.242E+01   -.695E-01 0.609E+02 0.243E+01   0.109E-01 -.632E-02 0.613E-01   0.132E-04 0.133E-04 -.679E-05
   0.524E-01 0.714E+02 -.210E+01   -.693E-01 -.713E+02 0.208E+01   0.134E-01 -.433E-01 -.211E-01   0.493E-05 0.420E-04 0.368E-04
   0.226E-01 -.616E+02 -.164E+00   -.349E-01 0.615E+02 0.152E+00   0.108E-01 0.246E-01 -.527E-01   0.219E-04 -.478E-05 -.159E-04
   0.260E-01 0.703E+02 -.290E+01   -.360E-01 -.702E+02 0.289E+01   0.105E-01 -.172E-01 0.706E-01   -.200E-05 0.295E-04 0.643E-04
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   0.359E+02 -.102E+03 0.109E+03   -.370E+02 0.105E+03 -.111E+03   0.113E+01 -.291E+01 0.173E+01   -.192E-02 0.225E-02 -.309E-02
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 -----------------------------------------------------------------------------------------------
   0.457E+03 -.287E+00 -.183E+01   -.171E-12 -.140E-11 -.995E-13   -.457E+03 0.466E+00 0.193E+01   0.146E-01 -.345E-02 -.392E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.000630      0.000804      0.021651
      0.00000     12.39458      3.05075         0.001508      0.012061     -0.023248
      1.93346     10.46111      5.78509         0.000175     -0.012372     -0.035452
      1.93346     12.39458      1.68358         0.000732      0.017378      0.031806
      0.03480     18.24293      4.40566        -0.006892     -0.010344      0.001089
      0.03130      4.61529      3.06690        -0.009232      0.007778      0.007740
      1.96881     18.24505      5.79585        -0.015068      0.011490      0.000772
      1.96368      4.60788      1.67455        -0.019588     -0.014699     -0.015095
     -0.00183      6.59592      4.40788         0.008486     -0.009886     -0.003042
      0.00388     16.26209      3.06218        -0.000959      0.027896     -0.002915
      1.93431      6.59193      5.79810        -0.011206     -0.018683     -0.016327
      1.93837     16.26469      1.66884        -0.014562      0.018324      0.022153
      0.00000     14.32804      4.41792         0.003293     -0.037740      0.040923
      0.00000      8.52765      3.05075        -0.001081      0.066369     -0.045425
      1.93346     14.32804      5.78509         0.003329     -0.044714     -0.051166
      1.93346      8.52765      1.68358         0.002109      0.037969      0.044892
      0.00000     10.46111      9.88659        -0.000373     -0.012845      0.025806
      0.00000     12.39458      8.51942         0.001307      0.011553     -0.023546
      1.93346     10.46111     11.25376         0.001261     -0.016195     -0.028654
      1.93346     12.39458      7.15225         0.001369      0.015468      0.032543
      0.03068     18.23321      9.88098        -0.003516      0.016149     -0.003687
      0.03647      4.61569      8.52542        -0.001955     -0.004750      0.013134
      1.96443     18.24070     11.26707        -0.000812      0.001584      0.008833
      1.97260      4.61367      7.14216        -0.014250     -0.007035     -0.012532
      0.00413      6.59205      9.87263        -0.001600     -0.016076      0.000904
      0.00365     16.26199      8.53234        -0.000076     -0.003352     -0.014623
      1.93745      6.59046     11.26657        -0.008129     -0.014548     -0.011737
      1.93768     16.26413      7.13928        -0.008933      0.030656      0.009333
      0.00000     14.32804      9.88659         0.002929     -0.055731      0.050773
      0.00000      8.52765      8.51942         0.007289      0.044042     -0.047304
      1.93346     14.32804     11.25376         0.003221     -0.049256     -0.043347
      1.93346      8.52765      7.15225         0.003054      0.055722      0.050775
      0.00000     10.46111     15.35526         0.001148     -0.011386      0.035655
      0.00000     12.39458     13.98809         0.000995      0.015746     -0.031222
      1.93346     10.46111      0.31642        -0.000086     -0.006793     -0.038968
      1.93346     12.39458     12.62092         0.000849      0.012299      0.037712
      0.03696     18.23981     15.34945        -0.012032      0.018346     -0.020151
      0.03324      4.61916     13.99069         0.004481     -0.004249      0.014553
      1.97277     18.24528      0.32713         0.006052      0.007468      0.018820
      1.97005      4.61069     12.60737         0.000260     -0.005136      0.001308
      0.00389      6.59152     15.34394        -0.007278     -0.013729      0.004315
      0.00548     16.26265     14.00239        -0.005216      0.023852      0.003205
      1.93583      6.58790      0.33217         0.006158      0.003699     -0.004101
      1.93824     16.26314     12.60933        -0.003587      0.004632      0.002950
      0.00000     14.32804     15.35526         0.005207     -0.056383      0.064787
      0.00000      8.52765     13.98809         0.004010      0.044864     -0.041442
      1.93346     14.32804      0.31642         0.003653     -0.037684     -0.063496
      1.93346      8.52765     12.62092         0.001973      0.032260      0.059061
      3.86693     10.46111      4.41792         0.001615     -0.004014      0.034944
      3.86693     12.39458      3.05075         0.001531      0.013726     -0.034612
      5.80039     10.46111      5.78509         0.002349     -0.009080     -0.029141
      5.80039     12.39458      1.68358         0.002496      0.015805      0.029629
      3.90052     18.24546      4.40571         0.006814      0.008393      0.004139
      3.89648      4.60553      3.06188         0.009017     -0.021247     -0.010305
      5.83247     18.23800      5.79523         0.013455      0.006283     -0.014029
      5.83207      4.61059      1.67344         0.013693     -0.007532      0.007424
      3.86404      6.58756      4.40280         0.002908     -0.001179      0.000309
      3.86935     16.26453      3.06454        -0.004791      0.026743     -0.027008
      5.79503      6.59667      5.79694         0.026700     -0.020555     -0.020710
      5.80226     16.26253      1.67093         0.002777      0.025966      0.021425
      3.86693     14.32804      4.41792         0.000275     -0.030827      0.051326
      3.86693      8.52765      3.05075        -0.003810      0.031818     -0.051144
      5.80039     14.32804      5.78509        -0.001462     -0.055179     -0.050726
      5.80039      8.52765      1.68358         0.001818      0.041101      0.044928
      3.86693     10.46111      9.88659         0.000422     -0.014822      0.032204
      3.86693     12.39458      8.51942         0.002431      0.014600     -0.030135
      5.80039     10.46111     11.25376         0.001630     -0.011972     -0.022807
      5.80039     12.39458      7.15225         0.001737      0.013972      0.027261
      3.89789     18.24476      9.88197        -0.007796      0.008281     -0.010137
      3.90243      4.61424      8.53116         0.001907      0.003604     -0.000650
      5.83215     18.23820     11.26995         0.003656      0.007172     -0.002142
      5.83136      4.62242      7.14127         0.005319      0.004723      0.004120
      3.86851      6.59238      9.87277         0.000090     -0.017158      0.007881
      3.86907     16.26769      8.53474         0.000899     -0.006102     -0.003893
      5.80195      6.59690     11.26178         0.009967     -0.017107     -0.009580
      5.80278     16.26099      7.14151        -0.003012      0.034921      0.005471
      3.86693     14.32804      9.88659        -0.001185     -0.028223      0.047992
      3.86693      8.52765      8.51942        -0.001538      0.049886     -0.052528
      5.80039     14.32804     11.25376         0.002398     -0.044864     -0.039805
      5.80039      8.52765      7.15225        -0.009989      0.079025      0.056841
      3.86693     10.46111     15.35526         0.002032     -0.012690      0.038399
      3.86693     12.39458     13.98809         0.001768      0.016614     -0.034005
      5.80039     10.46111      0.31642         0.000563     -0.005498     -0.036980
      5.80039     12.39458     12.62092         0.001880      0.011254      0.034011
      3.90400     18.24237     15.34388        -0.007712      0.012947     -0.021727
      3.90294      4.61399     13.99438         0.000247      0.009539      0.011383
      5.83521     18.24147      0.32903         0.001537      0.008681     -0.000258
      5.83502      4.62272     12.60383         0.001137     -0.013005      0.008523
      3.86829      6.59024     15.34356         0.006340     -0.014369      0.004357
      3.86999     16.26227     14.00266         0.004369      0.025415     -0.000903
      5.80249      6.59030      0.32957        -0.000070     -0.015723     -0.003071
      5.80407     16.26077     12.61361        -0.004397      0.015903     -0.010344
      3.86693     14.32804     15.35526        -0.001771     -0.059621      0.068865
      3.86693      8.52765     13.98809        -0.003029      0.037677     -0.041770
      5.80039     14.32804      0.31642        -0.001028     -0.040899     -0.064968
      5.80039      8.52765     12.62092         0.000889      0.051590      0.062133
      7.34889     24.92983      8.60720         0.082367     -0.019880      0.076350
      0.10771      3.33334      4.17012        -0.018115      0.023156      0.003545
      2.03736      3.31341      0.58460         0.030055      0.027109      0.025557
      0.11764      3.31706      9.60930         0.033404      0.011067     -0.049769
      2.05499      3.31029      6.06480        -0.025342      0.017513     -0.025937
      0.10855      3.31554     15.06839        -0.027635      0.006348      0.027335
      2.05255      3.30779     11.52944        -0.043962      0.009444     -0.035464
      3.98026      3.30008      4.13861         0.006003      0.008857     -0.023559
      5.91751      3.31357      0.58780        -0.033909      0.006066     -0.013380
      3.98643      3.30768      9.60393        -0.025213     -0.007953      0.026027
      5.90545      3.33166      6.04850        -0.024568     -0.020389      0.004464
      3.98963      3.31160     15.07408        -0.039707     -0.001956      0.028410
      5.92180      3.32368     11.52154        -0.058658     -0.016652     -0.013586
      0.10944     19.53479      3.31354         0.008004     -0.032216      0.020854
      2.04735     19.54537      6.87819        -0.033845     -0.033384      0.005201
      0.10664     19.53256      8.79806        -0.005832     -0.003867      0.003928
      2.04037     19.54062     12.34937        -0.007517     -0.017587     -0.012023
      0.10984     19.54073     14.26656         0.004475     -0.029207      0.028620
      2.05346     19.54767      1.40712        -0.027453     -0.033889      0.002217
      3.98499     19.55314      3.33241         0.007421     -0.012634      0.015958
      5.90430     19.53602      6.88092        -0.014923     -0.004272     -0.001501
      3.97700     19.55083      8.80617         0.022132     -0.023126      0.028034
      5.91764     19.54234     12.34777        -0.040128     -0.008365     -0.001414
      3.98031     19.54232     14.25953        -0.007675     -0.024324      0.016485
      5.91274     19.54299      1.41089        -0.035485     -0.025913     -0.005954
      7.08501      3.28892      4.83373         0.031923     -0.062190     -0.052907
      1.28281      3.25593     -0.07329        -0.005183     -0.033617     -0.007436
      7.09479      3.24890     10.26228        -0.031540     -0.012783      0.029506
      1.30208      3.25407      5.40252        -0.019031     -0.032599      0.027448
      7.08583      3.24903     15.72496         0.038816     -0.018679     -0.023214
      1.29629      3.24176     10.87239         0.027573     -0.015333      0.030339
      3.22374      3.21410      4.79019        -0.005034      0.028684      0.000163
      5.16205      3.24337     -0.06988         0.023000     -0.005793      0.033347
      3.22768      3.22635     10.25459         0.022945      0.007311     -0.013817
      5.14183      3.25346      5.39964         0.061572     -0.003198      0.019464
      3.23148      3.23483     15.72637         0.010687     -0.001650     -0.030058
      5.15917      3.24212     10.87394         0.046201      0.003971      0.021391
      7.08702     19.58954      2.65469         0.005735      0.045481      0.011754
      1.28906     19.60715      7.53183         0.005367      0.032681     -0.014161
      7.07947     19.59957      8.14850         0.014771      0.022954     -0.009463
      1.27955     19.60912     12.99956         0.015200      0.018351      0.005894
      7.08332     19.60648     13.61623         0.002895      0.020201     -0.013955
      1.29764     19.60799      2.06476        -0.003426      0.027407     -0.018986
      3.22743     19.63805      2.68251        -0.009517     -0.021945     -0.006239
      5.14100     19.60272      7.52846         0.032035      0.022988      0.003253
      3.21744     19.63300      8.15859        -0.010015     -0.008339     -0.013306
      5.15540     19.62036     12.99613         0.026686     -0.002120     -0.014154
      3.21921     19.61404     13.60988         0.006839      0.002166      0.008995
      5.15129     19.61958      2.06094         0.048419     -0.002851     -0.019772
      6.82031     27.00593     10.45558         0.006668      0.003796      0.006763
      5.43216     26.25532     11.28646        -0.050983     -0.001942     -0.016177
      7.07540     26.06837     11.95276        -0.017450      0.005049     -0.009568
      6.90814     23.59967     11.86141        -0.022726      0.001055     -0.014583
      5.25709     23.68849     11.19281        -0.054698      0.011084     -0.011971
      6.53258     22.81872     10.30091         0.004131      0.008807      0.020873
      6.50577     27.14651      7.06726         0.008545      0.019512      0.002581
      6.37739     26.33764      5.48288        -0.004957      0.004074     -0.006299
      4.94442     26.46601      6.53549        -0.014415     -0.021410      0.033336
      4.77482     23.87178      6.44499         0.021124      0.018715      0.037659
      6.21664     23.88812      5.39647        -0.005597     -0.002543     -0.000416
      6.23435     22.95999      6.91794         0.009636     -0.038606      0.010236
      0.48266     26.14649      8.57548        -0.002593      0.007660      0.003790
      0.30007     23.60651      8.48491         0.004937     -0.001546      0.003741
      6.70084     24.91659     10.21524        -0.012713      0.019640      0.035239
      6.41646     25.04441      7.15627        -0.123524      0.037153     -0.129313
      6.49369     26.11393     11.01020         0.071237      0.036678     -0.077119
      6.32902     23.70475     10.92159         0.069743     -0.095436     -0.074872
      6.03968     26.30373      6.53691         0.049300      0.015211      0.065575
      5.88311     23.89159      6.45273        -0.010601     -0.030792      0.027842
 -----------------------------------------------------------------------------------
    total drift:                               -0.080560      0.175391      0.098215


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7582732764 eV

  energy  without entropy=     -902.8485146570  energy(sigma->0) =     -902.78835374
 
 d Force = 0.2497845E-03[-0.118E-05, 0.501E-03]  d Energy = 0.2380879E-03 0.117E-04
 d Force = 0.2591007E+01[ 0.260E+01, 0.258E+01]  d Ewald  = 0.2591005E+01 0.169E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  118(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1480107E-02  (-0.1216536E+00)
 number of electron     595.9999933 magnetization 
 augmentation part       -4.7291043 magnetization 

  free energy =  -0.902759750529E+03  energy without entropy=  -0.902846773319E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  118(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2239089E-02  (-0.2458427E-02)
 number of electron     595.9999933 magnetization 
 augmentation part       -4.7209396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9477
  0.9477

  free energy =  -0.902761989619E+03  energy without entropy=  -0.902856139994E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  118(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.1134280E-03  (-0.1760381E-03)
 number of electron     595.9999933 magnetization 
 augmentation part       -4.7271682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9070
  1.3926  0.4215

  free energy =  -0.902762103047E+03  energy without entropy=  -0.902845090117E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  118(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.4022811E-03  (-0.1012979E-03)
 number of electron     595.9999933 magnetization 
 augmentation part       -4.7230112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2268
  2.4007  0.9475  0.3321

  free energy =  -0.902761700766E+03  energy without entropy=  -0.902854367440E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  118(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2203695E-04  (-0.3457461E-04)
 number of electron     595.9999933 magnetization 
 augmentation part       -4.7237156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1837
  2.3917  1.0040  1.0040  0.3352

  free energy =  -0.902761678729E+03  energy without entropy=  -0.902852074572E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  118(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.5039670E-05  (-0.7366887E-05)
 number of electron     595.9999933 magnetization 
 augmentation part       -4.7237156 magnetization 

  free energy =  -0.902761673689E+03  energy without entropy=  -0.902851715038E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6458       2 -87.6471       3 -87.6483       4 -87.6492       5 -88.0225
       6 -88.0203       7 -88.0251       8 -88.0299       9 -87.6288      10 -87.6296
      11 -87.6323      12 -87.6304      13 -87.6551      14 -87.6524      15 -87.6565
      16 -87.6562      17 -87.6490      18 -87.6479      19 -87.6497      20 -87.6488
      21 -88.0176      22 -88.0265      23 -88.0217      24 -88.0228      25 -87.6327
      26 -87.6294      27 -87.6342      28 -87.6340      29 -87.6551      30 -87.6569
      31 -87.6566      32 -87.6562      33 -87.6487      34 -87.6482      35 -87.6496
      36 -87.6488      37 -88.0241      38 -88.0225      39 -88.0241      40 -88.0281
      41 -87.6337      42 -87.6325      43 -87.6351      44 -87.6317      45 -87.6548
      46 -87.6581      47 -87.6555      48 -87.6588      49 -87.6505      50 -87.6508
      51 -87.6464      52 -87.6490      53 -88.0285      54 -88.0375      55 -88.0234
      56 -88.0289      57 -87.6396      58 -87.6331      59 -87.6308      60 -87.6319
      61 -87.6587      62 -87.6593      63 -87.6553      64 -87.6570      65 -87.6503
      66 -87.6502      67 -87.6482      68 -87.6467      69 -88.0298      70 -88.0296
      71 -88.0251      72 -88.0294      73 -87.6328      74 -87.6357      75 -87.6296
      76 -87.6317      77 -87.6586      78 -87.6578      79 -87.6578      80 -87.6545
      81 -87.6495      82 -87.6490      83 -87.6489      84 -87.6477      85 -88.0282
      86 -88.0334      87 -88.0302      88 -88.0247      89 -87.6361      90 -87.6312
      91 -87.6340      92 -87.6314      93 -87.6550      94 -87.6593      95 -87.6570
      96 -87.6577      97 -86.2272      98 -74.7949      99 -74.8183     100 -74.8210
     101 -74.8119     102 -74.8212     103 -74.8266     104 -74.8419     105 -74.8240
     106 -74.8361     107 -74.8433     108 -74.8391     109 -74.8348     110 -74.8085
     111 -74.8163     112 -74.8113     113 -74.8183     114 -74.8206     115 -74.8191
     116 -74.8303     117 -74.8242     118 -74.8259     119 -74.8286     120 -74.8229
     121 -74.8425     122 -38.1143     123 -38.1971     124 -38.1973     125 -38.1738
     126 -38.2031     127 -38.2128     128 -38.2235     129 -38.2090     130 -38.2278
     131 -38.1938     132 -38.2272     133 -38.2210     134 -38.1664     135 -38.2047
     136 -38.1938     137 -38.1978     138 -38.2035     139 -38.1992     140 -38.2242
     141 -38.2049     142 -38.2163     143 -38.2098     144 -38.1999     145 -38.2192
     146 -34.9924     147 -34.7149     148 -34.7284     149 -34.7196     150 -34.7053
     151 -34.9776     152 -34.9846     153 -34.7239     154 -34.6903     155 -34.6775
     156 -34.7127     157 -34.9720     158 -33.4214     159 -33.4290     160 -66.0253
     161 -66.0307     162 -52.1017     163 -52.0929     164 -52.0916     165 -52.0838
 
 
 
 E-fermi :   2.2470     XC(G=0):  -6.8060     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5180      2.00000
      2     -19.5115      2.00000
      3     -19.4908      2.00000
      4     -19.4849      2.00000
      5     -19.4848      2.00000
      6     -19.4759      2.00000
      7     -19.0284      2.00000
      8     -19.0284      2.00000
      9     -19.0279      2.00000
     10     -19.0257      2.00000
     11     -19.0237      2.00000
     12     -19.0199      2.00000
     13     -19.0192      2.00000
     14     -19.0154      2.00000
     15     -19.0153      2.00000
     16     -19.0145      2.00000
     17     -19.0132      2.00000
     18     -19.0112      2.00000
     19     -18.6100      2.00000
     20     -18.6037      2.00000
     21     -18.6017      2.00000
     22     -18.5970      2.00000
     23     -18.5622      2.00000
     24     -18.5579      2.00000
     25     -15.4239      2.00000
     26     -15.2072      2.00000
     27     -10.5010      2.00000
     28     -10.4496      2.00000
     29     -10.2481      2.00000
     30      -9.9169      2.00000
     31      -9.7783      2.00000
     32      -9.7781      2.00000
     33      -9.4669      2.00000
     34      -9.4666      2.00000
     35      -9.4467      2.00000
     36      -9.0415      2.00000
     37      -9.0413      2.00000
     38      -8.9296      2.00000
     39      -8.7523      2.00000
     40      -8.6204      2.00000
     41      -8.6193      2.00000
     42      -8.4082      2.00000
     43      -8.4070      2.00000
     44      -8.3596      2.00000
     45      -8.2917      2.00000
     46      -8.2899      2.00000
     47      -8.2711      2.00000
     48      -8.2706      2.00000
     49      -8.1320      2.00000
     50      -8.1314      2.00000
     51      -8.1303      2.00000
     52      -8.1291      2.00000
     53      -8.1181      2.00000
     54      -8.1176      2.00000
     55      -8.1130      2.00000
     56      -8.0507      2.00000
     57      -8.0489      2.00000
     58      -8.0313      2.00000
     59      -8.0305      2.00000
     60      -8.0302      2.00000
     61      -8.0278      2.00000
     62      -8.0266      2.00000
     63      -8.0248      2.00000
     64      -7.8184      2.00000
     65      -7.8174      2.00000
     66      -7.8166      2.00000
     67      -7.8161      2.00000
     68      -7.7903      2.00000
     69      -7.7883      2.00000
     70      -7.6879      2.00000
     71      -7.4413      2.00000
     72      -7.4402      2.00000
     73      -7.4080      2.00000
     74      -7.4074      2.00000
     75      -7.4071      2.00000
     76      -7.4068      2.00000
     77      -7.2005      2.00000
     78      -7.1978      2.00000
     79      -7.1895      2.00000
     80      -7.1851      2.00000
     81      -7.0010      2.00000
     82      -6.9976      2.00000
     83      -6.9805      2.00000
     84      -6.8909      2.00000
     85      -6.8904      2.00000
     86      -6.7880      2.00000
     87      -6.7878      2.00000
     88      -6.7870      2.00000
     89      -6.7864      2.00000
     90      -6.4534      2.00000
     91      -6.1935      2.00000
     92      -6.1919      2.00000
     93      -6.1706      2.00000
     94      -6.1625      2.00000
     95      -6.1378      2.00000
     96      -6.1083      2.00000
     97      -6.0995      2.00000
     98      -6.0563      2.00000
     99      -6.0544      2.00000
    100      -6.0540      2.00000
    101      -6.0537      2.00000
    102      -6.0390      2.00000
    103      -5.7007      2.00000
    104      -5.4843      2.00000
    105      -5.4826      2.00000
    106      -5.4360      2.00000
    107      -5.4285      2.00000
    108      -5.3926      2.00000
    109      -5.3913      2.00000
    110      -5.3909      2.00000
    111      -5.3906      2.00000
    112      -5.1262      2.00000
    113      -5.1259      2.00000
    114      -5.1256      2.00000
    115      -5.1255      2.00000
    116      -5.0929      2.00000
    117      -5.0222      2.00000
    118      -5.0211      2.00000
    119      -4.8693      2.00000
    120      -4.8672      2.00000
    121      -4.8648      2.00000
    122      -4.8641      2.00000
    123      -4.6925      2.00000
    124      -4.6898      2.00000
    125      -4.6873      2.00000
    126      -4.6864      2.00000
    127      -4.6782      2.00000
    128      -4.6632      2.00000
    129      -4.6610      2.00000
    130      -4.6585      2.00000
    131      -4.6579      2.00000
    132      -4.5195      2.00000
    133      -4.3927      2.00000
    134      -4.3922      2.00000
    135      -4.3570      2.00000
    136      -4.3555      2.00000
    137      -4.2564      2.00000
    138      -4.1615      2.00000
    139      -4.1562      2.00000
    140      -4.0880      2.00000
    141      -4.0878      2.00000
    142      -4.0630      2.00000
    143      -4.0148      2.00000
    144      -3.9756      2.00000
    145      -3.8878      2.00000
    146      -3.7443      2.00000
    147      -3.7422      2.00000
    148      -3.6019      2.00000
    149      -3.6005      2.00000
    150      -3.4177      2.00000
    151      -3.4129      2.00000
    152      -3.4065      2.00000
    153      -3.3997      2.00000
    154      -3.3980      2.00000
    155      -3.3977      2.00000
    156      -3.3943      2.00000
    157      -3.3701      2.00000
    158      -3.3569      2.00000
    159      -3.3544      2.00000
    160      -3.3540      2.00000
    161      -3.3505      2.00000
    162      -3.3353      2.00000
    163      -3.0971      2.00000
    164      -3.0936      2.00000
    165      -3.0237      2.00000
    166      -2.9240      2.00000
    167      -2.9230      2.00000
    168      -2.8505      2.00000
    169      -2.8496      2.00000
    170      -2.8450      2.00000
    171      -2.8425      2.00000
    172      -2.6799      2.00000
    173      -2.6781      2.00000
    174      -2.6709      2.00000
    175      -2.6688      2.00000
    176      -2.6465      2.00000
    177      -2.5699      2.00000
    178      -2.5328      2.00000
    179      -2.5130      2.00000
    180      -2.5108      2.00000
    181      -2.4476      2.00000
    182      -2.4468      2.00000
    183      -2.4440      2.00000
    184      -2.4386      2.00000
    185      -2.4371      2.00000
    186      -2.4344      2.00000
    187      -2.4323      2.00000
    188      -2.4306      2.00000
    189      -2.4297      2.00000
    190      -2.3936      2.00000
    191      -2.3661      2.00000
    192      -2.3351      2.00000
    193      -2.3325      2.00000
    194      -2.3318      2.00000
    195      -2.3300      2.00000
    196      -2.3125      2.00000
    197      -2.1186      2.00000
    198      -2.1171      2.00000
    199      -2.0968      2.00000
    200      -2.0961      2.00000
    201      -2.0598      2.00000
    202      -2.0269      2.00000
    203      -1.9793      2.00000
    204      -1.9787      2.00000
    205      -1.9780      2.00000
    206      -1.9773      2.00000
    207      -1.9059      2.00000
    208      -1.8698      2.00000
    209      -1.8690      2.00000
    210      -1.8685      2.00000
    211      -1.8664      2.00000
    212      -1.7867      2.00000
    213      -1.7851      2.00000
    214      -1.6786      2.00000
    215      -1.6748      2.00000
    216      -1.6446      2.00000
    217      -1.6078      2.00000
    218      -1.5129      2.00000
    219      -1.4642      2.00000
    220      -1.4631      2.00000
    221      -1.3097      2.00000
    222      -1.2975      2.00000
    223      -1.2970      2.00000
    224      -1.2964      2.00000
    225      -1.2660      2.00000
    226      -1.2655      2.00000
    227      -1.2283      2.00000
    228      -1.1116      2.00000
    229      -1.1098      2.00000
    230      -1.1088      2.00000
    231      -1.1084      2.00000
    232      -1.0794      2.00000
    233      -1.0781      2.00000
    234      -1.0588      2.00000
    235      -1.0575      2.00000
    236      -1.0564      2.00000
    237      -1.0552      2.00000
    238      -0.9263      2.00000
    239      -0.9258      2.00000
    240      -0.9083      2.00000
    241      -0.8981      2.00000
    242      -0.8971      2.00000
    243      -0.8629      2.00000
    244      -0.8101      2.00000
    245      -0.8098      2.00000
    246      -0.6144      2.00000
    247      -0.6079      2.00000
    248      -0.5178      2.00000
    249      -0.5169      2.00000
    250      -0.4753      2.00000
    251      -0.4744      2.00000
    252      -0.4570      2.00000
    253      -0.4563      2.00000
    254      -0.4557      2.00000
    255      -0.4546      2.00000
    256      -0.4429      2.00000
    257      -0.3578      2.00000
    258      -0.3576      2.00000
    259      -0.3058      2.00000
    260      -0.3039      2.00000
    261      -0.2478      2.00000
    262      -0.2470      2.00000
    263      -0.2456      2.00000
    264      -0.2439      2.00000
    265      -0.1146      2.00000
    266      -0.1129      2.00000
    267      -0.0319      2.00000
    268       0.0103      2.00000
    269       0.0106      2.00000
    270       0.0736      2.00000
    271       0.1072      2.00000
    272       0.1080      2.00000
    273       0.1084      2.00000
    274       0.1101      2.00000
    275       0.1490      2.00000
    276       0.1492      2.00000
    277       0.2575      2.00000
    278       0.2598      2.00000
    279       0.3445      2.00000
    280       0.3447      2.00000
    281       0.4180      2.00000
    282       0.4195      2.00000
    283       0.4887      2.00000
    284       0.4896      2.00000
    285       0.4968      2.00000
    286       0.4975      2.00000
    287       0.5682      2.00000
    288       0.6818      2.00000
    289       0.7749      2.00000
    290       0.7781      2.00000
    291       0.7875      2.00000
    292       0.7892      2.00000
    293       0.8875      2.00000
    294       1.0064      2.00000
    295       1.2991      2.00000
    296       1.4261      2.00000
    297       1.6409      2.00016
    298       2.0761      2.00532
    299       2.3049      0.53145
    300       2.4401     -0.04240
    301       2.4418     -0.04447
    302       2.5241     -0.06458
    303       2.5248     -0.06430
    304       2.5258     -0.06397
    305       2.5274     -0.06340
    306       2.5841     -0.03835
    307       2.8069     -0.00055
    308       2.8864     -0.00006
    309       2.8880     -0.00006
    310       2.9967     -0.00000
    311       3.0914     -0.00000
    312       3.0922     -0.00000
    313       3.1878     -0.00000
    314       3.1895     -0.00000
    315       3.1986     -0.00000
    316       3.2002     -0.00000
    317       3.2758     -0.00000
    318       3.2771     -0.00000
    319       3.2773     -0.00000
    320       3.2791     -0.00000
    321       3.2824     -0.00000
    322       3.3433     -0.00000
    323       3.3448     -0.00000
    324       3.3697     -0.00000
    325       3.3701     -0.00000
    326       3.4039     -0.00000
    327       3.4055     -0.00000
    328       3.4768     -0.00000
    329       3.4781     -0.00000
    330       3.4800     -0.00000
    331       3.4807     -0.00000
    332       3.4822     -0.00000
    333       3.4837     -0.00000
    334       3.5533     -0.00000
    335       3.5540     -0.00000
    336       3.5546     -0.00000
    337       3.5554     -0.00000
    338       3.6302     -0.00000
    339       3.6312     -0.00000
    340       3.6350     -0.00000
    341       3.6382     -0.00000
    342       3.8849     -0.00000
    343       3.8871     -0.00000
    344       4.0069     -0.00000
    345       4.0338     -0.00000
    346       4.0343     -0.00000
    347       4.0352     -0.00000
    348       4.0356     -0.00000
    349       4.1278     -0.00000
    350       4.1299     -0.00000
    351       4.1307     -0.00000
    352       4.1309     -0.00000
    353       4.1346     -0.00000
    354       4.1628     -0.00000
    355       4.3577     -0.00000
    356       4.3588     -0.00000
    357       4.3605     -0.00000
    358       4.3620     -0.00000
    359       4.3677     -0.00000
    360       4.3859     -0.00000
    361       4.4226     -0.00000
    362       4.4257     -0.00000
    363       4.4611     -0.00000
    364       4.4623     -0.00000
    365       4.5242     -0.00000
    366       4.5923     -0.00000
    367       4.7284     -0.00000
    368       4.7290     -0.00000
    369       4.7526     -0.00000
    370       4.7542     -0.00000
    371       4.8047     -0.00000
    372       4.8305     -0.00000
    373       4.8317     -0.00000
    374       4.9086     -0.00000
    375       4.9426     -0.00000
    376       4.9427     -0.00000
    377       4.9456     -0.00000
    378       4.9475     -0.00000
    379       4.9757     -0.00000
    380       4.9782     -0.00000
    381       5.0478     -0.00000
    382       5.0487     -0.00000
    383       5.0745     -0.00000
    384       5.0755     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3798      2.00000
      2     -19.3710      2.00000
      3     -19.3643      2.00000
      4     -19.3613      2.00000
      5     -19.3585      2.00000
      6     -19.3509      2.00000
      7     -19.3502      2.00000
      8     -19.3425      2.00000
      9     -19.3408      2.00000
     10     -19.3397      2.00000
     11     -19.3379      2.00000
     12     -19.3344      2.00000
     13     -18.7302      2.00000
     14     -18.7259      2.00000
     15     -18.7248      2.00000
     16     -18.7189      2.00000
     17     -18.7185      2.00000
     18     -18.7159      2.00000
     19     -18.7103      2.00000
     20     -18.7054      2.00000
     21     -18.7012      2.00000
     22     -18.6942      2.00000
     23     -18.6860      2.00000
     24     -18.6726      2.00000
     25     -15.4238      2.00000
     26     -15.2072      2.00000
     27     -10.5009      2.00000
     28     -10.4496      2.00000
     29      -9.7211      2.00000
     30      -9.7198      2.00000
     31      -9.4022      2.00000
     32      -9.3987      2.00000
     33      -9.2806      2.00000
     34      -9.2802      2.00000
     35      -9.2791      2.00000
     36      -9.2788      2.00000
     37      -8.9974      2.00000
     38      -8.9970      2.00000
     39      -8.9934      2.00000
     40      -8.9929      2.00000
     41      -8.9607      2.00000
     42      -8.9545      2.00000
     43      -8.7525      2.00000
     44      -8.6386      2.00000
     45      -8.6380      2.00000
     46      -8.6324      2.00000
     47      -8.6306      2.00000
     48      -8.4839      2.00000
     49      -8.4752      2.00000
     50      -8.2882      2.00000
     51      -8.2863      2.00000
     52      -8.2819      2.00000
     53      -8.2790      2.00000
     54      -8.1130      2.00000
     55      -8.0252      2.00000
     56      -8.0238      2.00000
     57      -8.0232      2.00000
     58      -8.0222      2.00000
     59      -7.9674      2.00000
     60      -7.9669      2.00000
     61      -7.9636      2.00000
     62      -7.9615      2.00000
     63      -7.9374      2.00000
     64      -7.9300      2.00000
     65      -7.7004      2.00000
     66      -7.6993      2.00000
     67      -7.6976      2.00000
     68      -7.6963      2.00000
     69      -7.6562      2.00000
     70      -7.6550      2.00000
     71      -7.6513      2.00000
     72      -7.6505      2.00000
     73      -7.2871      2.00000
     74      -7.2834      2.00000
     75      -7.2781      2.00000
     76      -7.2735      2.00000
     77      -7.2628      2.00000
     78      -7.2585      2.00000
     79      -7.2362      2.00000
     80      -7.2328      2.00000
     81      -7.2313      2.00000
     82      -7.2253      2.00000
     83      -7.2240      2.00000
     84      -7.2188      2.00000
     85      -7.2122      2.00000
     86      -7.2088      2.00000
     87      -6.5471      2.00000
     88      -6.5466      2.00000
     89      -6.5290      2.00000
     90      -6.5258      2.00000
     91      -6.1116      2.00000
     92      -6.1087      2.00000
     93      -6.1068      2.00000
     94      -6.0993      2.00000
     95      -6.0982      2.00000
     96      -6.0961      2.00000
     97      -6.0384      2.00000
     98      -6.0170      2.00000
     99      -6.0071      2.00000
    100      -6.0046      2.00000
    101      -6.0020      2.00000
    102      -5.9265      2.00000
    103      -5.9245      2.00000
    104      -5.4903      2.00000
    105      -5.4868      2.00000
    106      -5.3342      2.00000
    107      -5.3253      2.00000
    108      -5.3235      2.00000
    109      -5.3156      2.00000
    110      -4.9987      2.00000
    111      -4.9981      2.00000
    112      -4.9978      2.00000
    113      -4.9967      2.00000
    114      -4.8559      2.00000
    115      -4.8507      2.00000
    116      -4.8124      2.00000
    117      -4.8108      2.00000
    118      -4.8093      2.00000
    119      -4.8085      2.00000
    120      -4.6783      2.00000
    121      -4.5551      2.00000
    122      -4.5539      2.00000
    123      -4.5527      2.00000
    124      -4.5510      2.00000
    125      -4.3358      2.00000
    126      -4.3344      2.00000
    127      -4.3328      2.00000
    128      -4.3306      2.00000
    129      -4.2909      2.00000
    130      -4.2875      2.00000
    131      -4.2571      2.00000
    132      -4.2482      2.00000
    133      -4.2453      2.00000
    134      -4.2440      2.00000
    135      -4.2438      2.00000
    136      -4.0663      2.00000
    137      -3.9757      2.00000
    138      -3.9359      2.00000
    139      -3.9329      2.00000
    140      -3.9316      2.00000
    141      -3.9291      2.00000
    142      -3.8888      2.00000
    143      -3.6434      2.00000
    144      -3.6417      2.00000
    145      -3.5619      2.00000
    146      -3.5613      2.00000
    147      -3.5597      2.00000
    148      -3.5554      2.00000
    149      -3.2977      2.00000
    150      -3.2965      2.00000
    151      -3.2949      2.00000
    152      -3.2931      2.00000
    153      -3.2174      2.00000
    154      -3.2080      2.00000
    155      -3.1959      2.00000
    156      -3.1861      2.00000
    157      -3.1007      2.00000
    158      -3.0964      2.00000
    159      -3.0942      2.00000
    160      -3.0926      2.00000
    161      -3.0197      2.00000
    162      -3.0005      2.00000
    163      -2.9999      2.00000
    164      -2.9983      2.00000
    165      -2.9969      2.00000
    166      -2.9555      2.00000
    167      -2.9541      2.00000
    168      -2.9502      2.00000
    169      -2.9486      2.00000
    170      -2.9005      2.00000
    171      -2.8998      2.00000
    172      -2.8978      2.00000
    173      -2.8968      2.00000
    174      -2.8763      2.00000
    175      -2.8749      2.00000
    176      -2.7695      2.00000
    177      -2.7593      2.00000
    178      -2.7390      2.00000
    179      -2.7277      2.00000
    180      -2.6181      2.00000
    181      -2.6175      2.00000
    182      -2.4630      2.00000
    183      -2.4583      2.00000
    184      -2.3949      2.00000
    185      -2.3670      2.00000
    186      -2.3523      2.00000
    187      -2.3516      2.00000
    188      -2.3490      2.00000
    189      -2.3487      2.00000
    190      -2.3269      2.00000
    191      -2.3265      2.00000
    192      -2.3252      2.00000
    193      -2.3249      2.00000
    194      -2.1804      2.00000
    195      -2.1795      2.00000
    196      -2.1775      2.00000
    197      -2.1757      2.00000
    198      -2.1584      2.00000
    199      -2.1578      2.00000
    200      -2.1537      2.00000
    201      -2.1493      2.00000
    202      -2.1474      2.00000
    203      -2.1468      2.00000
    204      -2.1449      2.00000
    205      -2.1425      2.00000
    206      -2.0494      2.00000
    207      -2.0471      2.00000
    208      -2.0258      2.00000
    209      -1.9333      2.00000
    210      -1.9311      2.00000
    211      -1.9076      2.00000
    212      -1.8931      2.00000
    213      -1.8897      2.00000
    214      -1.8893      2.00000
    215      -1.8834      2.00000
    216      -1.7290      2.00000
    217      -1.7284      2.00000
    218      -1.7268      2.00000
    219      -1.7252      2.00000
    220      -1.6698      2.00000
    221      -1.6664      2.00000
    222      -1.6365      2.00000
    223      -1.6353      2.00000
    224      -1.6345      2.00000
    225      -1.6333      2.00000
    226      -1.6216      2.00000
    227      -1.6149      2.00000
    228      -1.5232      2.00000
    229      -1.5221      2.00000
    230      -1.5217      2.00000
    231      -1.5209      2.00000
    232      -1.5111      2.00000
    233      -1.3156      2.00000
    234      -1.3142      2.00000
    235      -1.3091      2.00000
    236      -1.2092      2.00000
    237      -1.2089      2.00000
    238      -1.2056      2.00000
    239      -1.2045      2.00000
    240      -1.1383      2.00000
    241      -1.1350      2.00000
    242      -1.0319      2.00000
    243      -1.0280      2.00000
    244      -1.0225      2.00000
    245      -1.0211      2.00000
    246      -0.9938      2.00000
    247      -0.9898      2.00000
    248      -0.9752      2.00000
    249      -0.9735      2.00000
    250      -0.9725      2.00000
    251      -0.9696      2.00000
    252      -0.8604      2.00000
    253      -0.6428      2.00000
    254      -0.6385      2.00000
    255      -0.5837      2.00000
    256      -0.5835      2.00000
    257      -0.5832      2.00000
    258      -0.5826      2.00000
    259      -0.5319      2.00000
    260      -0.5309      2.00000
    261      -0.5277      2.00000
    262      -0.5267      2.00000
    263      -0.5148      2.00000
    264      -0.5136      2.00000
    265      -0.5127      2.00000
    266      -0.5123      2.00000
    267      -0.3892      2.00000
    268      -0.3863      2.00000
    269      -0.2648      2.00000
    270      -0.2646      2.00000
    271      -0.2610      2.00000
    272      -0.2606      2.00000
    273      -0.1691      2.00000
    274      -0.1675      2.00000
    275      -0.1010      2.00000
    276      -0.1003      2.00000
    277      -0.0742      2.00000
    278      -0.0735      2.00000
    279       0.0132      2.00000
    280       0.0152      2.00000
    281       0.0190      2.00000
    282       0.0206      2.00000
    283       0.0971      2.00000
    284       0.0978      2.00000
    285       0.1006      2.00000
    286       0.1012      2.00000
    287       0.4214      2.00000
    288       0.4221      2.00000
    289       0.4233      2.00000
    290       0.4248      2.00000
    291       0.5945      2.00000
    292       0.5962      2.00000
    293       0.5966      2.00000
    294       0.5969      2.00000
    295       0.6429      2.00000
    296       0.6474      2.00000
    297       1.6366      2.00014
    298       2.0826      1.99071
    299       2.4908     -0.07091
    300       2.4933     -0.07090
    301       2.7546     -0.00195
    302       2.7561     -0.00188
    303       3.0127     -0.00000
    304       3.0135     -0.00000
    305       3.3093     -0.00000
    306       3.3125     -0.00000
    307       3.3133     -0.00000
    308       3.3136     -0.00000
    309       3.3149     -0.00000
    310       3.3171     -0.00000
    311       3.4145     -0.00000
    312       3.4152     -0.00000
    313       3.4159     -0.00000
    314       3.4168     -0.00000
    315       3.6428     -0.00000
    316       3.6449     -0.00000
    317       3.6595     -0.00000
    318       3.6616     -0.00000
    319       3.6622     -0.00000
    320       3.6649     -0.00000
    321       3.6927     -0.00000
    322       3.6976     -0.00000
    323       3.7022     -0.00000
    324       3.7052     -0.00000
    325       3.7732     -0.00000
    326       3.7772     -0.00000
    327       3.7775     -0.00000
    328       3.7799     -0.00000
    329       4.0593     -0.00000
    330       4.0621     -0.00000
    331       4.0631     -0.00000
    332       4.0654     -0.00000
    333       4.1083     -0.00000
    334       4.1105     -0.00000
    335       4.2023     -0.00000
    336       4.2039     -0.00000
    337       4.2146     -0.00000
    338       4.2165     -0.00000
    339       4.3930     -0.00000
    340       4.3943     -0.00000
    341       4.3959     -0.00000
    342       4.3975     -0.00000
    343       4.4920     -0.00000
    344       4.4930     -0.00000
    345       4.4937     -0.00000
    346       4.4946     -0.00000
    347       4.4955     -0.00000
    348       4.4969     -0.00000
    349       4.5437     -0.00000
    350       4.5447     -0.00000
    351       4.5462     -0.00000
    352       4.5469     -0.00000
    353       4.5890     -0.00000
    354       4.5983     -0.00000
    355       4.8228     -0.00000
    356       4.8236     -0.00000
    357       4.8282     -0.00000
    358       4.8285     -0.00000
    359       4.9495     -0.00000
    360       4.9528     -0.00000
    361       4.9935     -0.00000
    362       4.9941     -0.00000
    363       4.9944     -0.00000
    364       4.9949     -0.00000
    365       5.0004     -0.00000
    366       5.0014     -0.00000
    367       5.1269     -0.00000
    368       5.1280     -0.00000
    369       5.1327     -0.00000
    370       5.1332     -0.00000
    371       5.1496     -0.00000
    372       5.1555     -0.00000
    373       5.3159     -0.00000
    374       5.3234     -0.00000
    375       5.3520     -0.00000
    376       5.3523     -0.00000
    377       5.3551     -0.00000
    378       5.3558     -0.00000
    379       5.4131     -0.00000
    380       5.4133     -0.00000
    381       5.4161     -0.00000
    382       5.4180     -0.00000
    383       5.6446     -0.00000
    384       5.6463     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.415  36.863  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
  0.000   0.000  -0.000   0.000   4.255  -0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
  0.000   0.000  -0.000   0.000   7.933  -0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001  -0.002   0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003  -0.000   0.000   0.000   0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.002   2.893  -0.000   0.000  -0.648   0.000
  0.000  -0.000   0.000  -0.000   2.935  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000   0.000  -0.000   0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23722.19085-33826.14093 24158.70789    49.93922   -50.84581   103.67647
  Hartree 30591.54395-24647.66013 29899.03057    33.37899   -47.13163    72.94402
  E(xc)   -2173.98400 -2177.38587 -2170.94410     0.05900     0.01647     0.07914
  Local  -61739.26211 50965.12498-61393.60839   -81.51697    98.37427  -174.24714
  n-local  2964.36693  2972.20921  2983.18441     0.56817     0.02222     0.81213
  augment  -398.12857  -385.39731  -397.82229    -0.05695     0.00085    -0.09659
  Kinetic  6765.28636  6817.88571  6608.42115    -2.29109    -0.50452    -3.12928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.6355906    -19.0133356    -50.6797565      0.0803646     -0.0681625      0.0387429
  in kB       -2.4997585     -8.4336764    -22.4798360      0.0356470     -0.0302346      0.0171851
  external PRESSURE =     -11.1377570 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.221E-01 0.273E+02 0.177E+01   0.207E-01 -.272E+02 -.182E+01   0.158E-02 -.363E-01 0.773E-01   0.629E-04 0.129E-03 -.666E-04
   -.169E-01 -.163E+02 0.173E+01   0.167E-01 0.162E+02 -.168E+01   0.121E-02 0.610E-01 -.753E-01   0.214E-05 -.301E-03 -.299E-03
   -.233E-01 0.272E+02 0.164E+01   0.196E-01 -.271E+02 -.160E+01   0.368E-02 -.512E-01 -.741E-01   0.574E-04 0.429E-04 0.495E-04
   -.987E-02 -.166E+02 0.816E+00   0.745E-02 0.165E+02 -.854E+00   0.300E-02 0.561E-01 0.707E-01   0.608E-04 -.352E-03 -.315E-03
   0.112E+01 -.150E+03 -.379E+02   -.108E+01 0.149E+03 0.392E+02   -.343E-01 0.140E+01 -.120E+01   0.470E-03 0.157E-02 -.832E-03
   0.188E+01 0.166E+03 0.618E+02   -.186E+01 -.164E+03 -.630E+02   -.242E-01 -.139E+01 0.116E+01   -.996E-04 -.169E-02 0.813E-03
   0.215E+01 -.144E+03 0.654E+02   -.213E+01 0.142E+03 -.666E+02   -.258E-01 0.134E+01 0.124E+01   -.150E-02 0.114E-02 0.444E-03
   0.237E+01 0.169E+03 -.482E+02   -.233E+01 -.168E+03 0.495E+02   -.374E-01 -.137E+01 -.125E+01   0.353E-04 -.221E-02 -.492E-03
   0.534E-01 0.108E+03 0.674E+01   -.244E-01 -.109E+03 -.735E+01   -.295E-01 0.321E+00 0.604E+00   0.372E-03 -.104E-02 0.916E-04
   -.134E-01 -.101E+03 0.366E+01   0.364E-01 0.101E+03 -.308E+01   -.264E-01 -.310E+00 -.577E+00   0.102E-03 0.198E-02 -.159E-03
   0.145E+00 0.107E+03 0.206E+01   -.103E+00 -.107E+03 -.151E+01   -.413E-01 0.284E+00 -.569E+00   -.897E-03 -.843E-04 -.284E-03
   0.189E+00 -.103E+03 0.473E+01   -.146E+00 0.104E+03 -.527E+01   -.545E-01 -.287E+00 0.562E+00   -.447E-03 0.153E-02 -.803E-04
   -.434E-01 -.590E+02 0.328E+01   0.396E-01 0.589E+02 -.328E+01   0.655E-02 0.371E-01 0.383E-01   0.194E-03 0.687E-04 0.440E-03
   -.505E-01 0.712E+02 0.254E+01   0.374E-01 -.712E+02 -.252E+01   0.122E-01 0.905E-02 -.584E-01   0.209E-03 -.347E-04 -.560E-03
   -.296E-01 -.575E+02 0.347E+01   0.225E-01 0.574E+02 -.349E+01   0.945E-02 0.314E-01 -.295E-01   -.257E-03 0.857E-04 0.188E-03
   -.217E-01 0.720E+02 0.103E+01   0.201E-01 -.719E+02 -.101E+01   0.314E-02 -.213E-01 0.216E-01   0.346E-04 0.353E-04 -.108E-03
   -.286E-01 0.272E+02 -.833E+00   0.267E-01 -.271E+02 0.791E+00   0.120E-02 -.611E-01 0.701E-01   0.683E-04 0.302E-03 0.194E-03
   -.266E-01 -.145E+02 0.247E+00   0.251E-01 0.144E+02 -.204E+00   0.234E-02 0.532E-01 -.671E-01   0.919E-04 -.136E-03 0.805E-04
   -.283E-02 0.273E+02 -.147E+01   0.403E-02 -.273E+02 0.150E+01   -.175E-03 -.611E-01 -.659E-01   -.303E-04 0.240E-03 0.334E-03
   -.243E-01 -.148E+02 0.119E+01   0.226E-01 0.147E+02 -.123E+01   0.277E-02 0.585E-01 0.750E-01   -.198E-04 0.999E-05 -.653E-05
   0.248E+00 -.133E+03 -.579E+02   -.243E+00 0.131E+03 0.591E+02   -.549E-02 0.134E+01 -.121E+01   0.259E-03 0.332E-02 -.962E-03
   0.210E+01 0.151E+03 0.523E+02   -.202E+01 -.149E+03 -.536E+02   -.823E-01 -.137E+01 0.123E+01   0.510E-03 -.119E-02 0.219E-03
   0.133E+01 -.141E+03 0.400E+02   -.131E+01 0.140E+03 -.413E+02   -.197E-01 0.139E+01 0.128E+01   -.502E-04 0.175E-02 0.298E-03
   0.237E+01 0.153E+03 -.471E+02   -.234E+01 -.151E+03 0.483E+02   -.304E-01 -.134E+01 -.125E+01   -.110E-02 -.419E-03 -.183E-03
   -.190E-01 0.105E+03 -.255E+00   0.378E-01 -.105E+03 -.324E+00   -.183E-01 0.283E+00 0.588E+00   0.257E-03 -.632E-03 -.831E-04
   -.258E+00 -.897E+02 -.887E+00   0.272E+00 0.900E+02 0.148E+01   -.205E-01 -.301E+00 -.602E+00   0.352E-03 0.571E-03 -.886E-03
   0.210E+00 0.107E+03 -.593E+01   -.171E+00 -.107E+03 0.648E+01   -.444E-01 0.307E+00 -.562E+00   -.461E-03 -.151E-03 -.779E-04
   -.183E-01 -.919E+02 0.634E+01   0.434E-01 0.922E+02 -.688E+01   -.270E-01 -.273E+00 0.561E+00   -.808E-03 0.703E-03 -.321E-03
   -.514E-01 -.556E+02 -.171E+01   0.450E-01 0.555E+02 0.170E+01   0.903E-02 -.101E-03 0.566E-01   0.140E-03 -.372E-03 0.262E-03
   -.332E-01 0.686E+02 0.302E+00   0.396E-01 -.685E+02 -.305E+00   -.122E-03 -.147E-01 -.420E-01   0.133E-03 0.277E-03 -.359E-03
   -.334E-01 -.568E+02 -.260E+01   0.304E-01 0.567E+02 0.258E+01   0.537E-02 0.253E-01 -.274E-01   0.769E-04 -.129E-03 -.151E-05
   -.381E-01 0.689E+02 0.108E+01   0.255E-01 -.688E+02 -.106E+01   0.136E-01 -.144E-01 0.337E-01   -.318E-03 0.573E-04 -.309E-03
   -.109E-01 0.277E+02 -.104E+01   0.114E-01 -.277E+02 0.999E+00   0.322E-03 -.551E-01 0.798E-01   -.561E-05 0.185E-03 0.418E-04
   -.149E-01 -.159E+02 -.187E+01   0.142E-01 0.159E+02 0.191E+01   0.130E-02 0.610E-01 -.735E-01   0.119E-04 -.336E-03 0.518E-04
   -.125E-01 0.277E+02 -.858E-01   0.107E-01 -.277E+02 0.123E+00   0.145E-02 -.473E-01 -.762E-01   0.215E-04 0.461E-04 0.145E-04
   -.103E-01 -.154E+02 -.209E+01   0.951E-02 0.153E+02 0.205E+01   0.140E-02 0.510E-01 0.778E-01   0.123E-04 -.296E-03 -.142E-04
   0.178E+01 -.160E+03 -.607E+02   -.176E+01 0.158E+03 0.620E+02   -.247E-01 0.134E+01 -.125E+01   0.116E-03 0.294E-02 -.841E-03
   0.181E+01 0.163E+03 0.434E+02   -.181E+01 -.162E+03 -.447E+02   0.336E-02 -.134E+01 0.126E+01   0.390E-03 -.206E-02 0.130E-02
   0.234E+01 -.163E+03 0.505E+02   -.231E+01 0.162E+03 -.518E+02   -.219E-01 0.137E+01 0.127E+01   -.453E-03 0.198E-02 0.796E-03
   0.222E+01 0.160E+03 -.609E+02   -.221E+01 -.159E+03 0.622E+02   -.173E-01 -.140E+01 -.127E+01   -.219E-03 -.745E-03 -.611E-03
   0.130E+00 0.112E+03 -.644E+00   -.104E+00 -.112E+03 0.838E-01   -.327E-01 0.297E+00 0.574E+00   -.498E-04 0.181E-03 0.787E-03
   0.397E-01 -.997E+02 -.847E+01   -.161E-01 0.100E+03 0.903E+01   -.352E-01 -.259E+00 -.577E+00   -.316E-04 0.116E-02 0.148E-03
   0.604E-01 0.113E+03 -.228E+01   -.502E-01 -.113E+03 0.283E+01   -.285E-02 0.283E+00 -.562E+00   -.308E-03 0.157E-03 0.648E-03
   -.985E-02 -.963E+02 -.505E+01   0.259E-01 0.966E+02 0.448E+01   -.168E-01 -.316E+00 0.586E+00   -.228E-03 0.481E-03 0.647E-04
   0.108E-01 -.609E+02 -.241E+01   -.931E-02 0.609E+02 0.241E+01   0.366E-02 0.530E-03 0.595E-01   0.645E-05 -.184E-03 0.145E-03
   -.159E-01 0.713E+02 -.205E+01   0.140E-01 -.712E+02 0.204E+01   0.547E-02 -.335E-01 -.289E-01   0.781E-04 0.768E-03 -.652E-04
   0.104E-01 -.616E+02 -.233E+00   -.173E-01 0.616E+02 0.209E+00   0.863E-02 0.334E-01 -.367E-01   -.149E-03 -.241E-03 -.740E-04
   0.641E-02 0.705E+02 -.271E+01   -.131E-01 -.704E+02 0.274E+01   0.778E-02 -.514E-01 0.310E-01   -.460E-04 0.657E-03 0.196E-03
   0.198E-01 0.273E+02 0.179E+01   -.202E-01 -.273E+02 -.182E+01   0.173E-02 -.494E-01 0.612E-01   -.458E-04 -.882E-04 -.314E-03
   0.166E-01 -.163E+02 0.170E+01   -.179E-01 0.162E+02 -.167E+01   0.239E-02 0.587E-01 -.634E-01   -.404E-05 -.316E-03 -.176E-03
   0.219E-01 0.271E+02 0.166E+01   -.194E-01 -.271E+02 -.161E+01   -.663E-03 -.493E-01 -.778E-01   -.374E-04 0.102E-03 0.574E-05
   0.113E-01 -.166E+02 0.820E+00   -.932E-02 0.165E+02 -.859E+00   0.141E-03 0.590E-01 0.698E-01   -.516E-04 -.348E-03 -.388E-03
   0.410E+01 -.150E+03 -.365E+02   -.408E+01 0.148E+03 0.379E+02   -.184E-01 0.141E+01 -.137E+01   -.421E-03 0.542E-03 0.387E-03
   0.316E+01 0.165E+03 0.598E+02   -.317E+01 -.164E+03 -.612E+02   0.653E-02 -.137E+01 0.134E+01   0.427E-04 -.124E-02 -.126E-02
   0.246E+01 -.140E+03 0.660E+02   -.249E+01 0.139E+03 -.673E+02   0.343E-01 0.141E+01 0.128E+01   0.158E-02 0.441E-03 -.381E-03
   0.285E+01 0.168E+03 -.478E+02   -.284E+01 -.167E+03 0.491E+02   -.172E-01 -.141E+01 -.127E+01   0.325E-03 -.118E-02 0.835E-04
   0.529E+00 0.109E+03 0.710E+01   -.518E+00 -.110E+03 -.760E+01   -.541E-02 0.242E+00 0.505E+00   -.304E-03 0.711E-03 -.709E-03
   0.511E+00 -.101E+03 0.351E+01   -.494E+00 0.101E+03 -.299E+01   -.212E-01 -.263E+00 -.533E+00   -.906E-04 0.358E-03 -.658E-03
   0.591E+00 0.106E+03 0.236E+01   -.557E+00 -.106E+03 -.175E+01   -.204E-01 0.295E+00 -.628E+00   0.971E-03 0.686E-04 -.273E-03
   0.433E+00 -.103E+03 0.472E+01   -.412E+00 0.103E+03 -.527E+01   -.247E-01 -.285E+00 0.568E+00   0.433E-03 0.126E-02 -.260E-03
   0.866E-01 -.590E+02 0.331E+01   -.965E-01 0.590E+02 -.327E+01   0.996E-02 0.493E-01 0.175E-01   -.167E-03 -.438E-03 -.364E-05
   0.119E-02 0.714E+02 0.236E+01   -.210E-01 -.713E+02 -.240E+01   0.157E-01 -.425E-01 -.947E-02   -.949E-04 0.775E-04 -.895E-04
   0.722E-01 -.573E+02 0.355E+01   -.819E-01 0.573E+02 -.356E+01   0.812E-02 0.230E-01 -.456E-01   0.240E-03 -.262E-03 -.497E-04
   0.745E-01 0.720E+02 0.101E+01   -.781E-01 -.719E+02 -.993E+00   0.534E-02 -.292E-01 0.251E-01   -.534E-04 0.103E-03 -.178E-03
   0.273E-01 0.272E+02 -.820E+00   -.284E-01 -.271E+02 0.787E+00   0.130E-02 -.565E-01 0.659E-01   -.663E-04 0.484E-03 0.261E-03
   0.275E-01 -.145E+02 0.233E+00   -.264E-01 0.145E+02 -.204E+00   0.112E-02 0.599E-01 -.587E-01   -.795E-04 0.331E-04 0.187E-03
   0.579E-02 0.273E+02 -.146E+01   -.557E-02 -.272E+02 0.151E+01   0.986E-03 -.563E-01 -.690E-01   0.405E-04 0.361E-03 0.307E-03
   0.245E-01 -.147E+02 0.118E+01   -.243E-01 0.147E+02 -.123E+01   0.103E-02 0.584E-01 0.795E-01   0.188E-04 -.151E-03 0.634E-04
   0.452E+01 -.135E+03 -.573E+02   -.455E+01 0.134E+03 0.586E+02   0.315E-01 0.136E+01 -.132E+01   0.193E-04 0.955E-03 0.935E-03
   0.345E+01 0.151E+03 0.513E+02   -.345E+01 -.150E+03 -.526E+02   -.301E-02 -.140E+01 0.133E+01   -.358E-03 -.608E-03 0.676E-03
   0.404E+01 -.137E+03 0.389E+02   -.401E+01 0.136E+03 -.402E+02   -.356E-01 0.142E+01 0.129E+01   -.990E-04 0.168E-02 0.585E-03
   0.250E+01 0.152E+03 -.479E+02   -.254E+01 -.150E+03 0.492E+02   0.403E-01 -.145E+01 -.126E+01   0.141E-02 -.200E-03 0.421E-03
   0.602E+00 0.105E+03 -.214E+00   -.569E+00 -.106E+03 -.326E+00   -.321E-01 0.282E+00 0.559E+00   -.285E-03 -.304E-03 -.209E-03
   0.708E+00 -.905E+02 -.122E+01   -.689E+00 0.908E+02 0.176E+01   -.205E-01 -.268E+00 -.552E+00   -.195E-03 -.543E-04 0.432E-03
   0.385E+00 0.106E+03 -.567E+01   -.372E+00 -.106E+03 0.626E+01   -.117E-01 0.332E+00 -.602E+00   0.545E-03 0.286E-04 -.168E-03
   0.563E+00 -.908E+02 0.619E+01   -.532E+00 0.911E+02 -.677E+01   -.395E-01 -.286E+00 0.581E+00   0.682E-03 0.680E-03 -.890E-04
   0.816E-01 -.558E+02 -.157E+01   -.965E-01 0.557E+02 0.159E+01   0.132E-01 0.370E-01 0.246E-01   -.885E-04 -.388E-04 0.513E-04
   0.102E+00 0.686E+02 0.298E+00   -.109E+00 -.685E+02 -.324E+00   0.522E-02 -.208E-01 -.262E-01   -.172E-03 0.502E-03 -.176E-03
   0.100E+00 -.567E+02 -.259E+01   -.107E+00 0.566E+02 0.258E+01   0.944E-02 0.416E-01 -.295E-01   -.645E-04 -.939E-04 0.695E-04
   -.114E-01 0.687E+02 0.953E+00   -.117E-01 -.686E+02 -.970E+00   0.152E-01 0.238E-01 0.726E-01   0.440E-03 0.373E-03 -.130E-03
   0.142E-01 0.277E+02 -.104E+01   -.134E-01 -.277E+02 0.100E+01   0.818E-03 -.567E-01 0.765E-01   0.255E-04 0.122E-03 -.200E-04
   0.168E-01 -.159E+02 -.187E+01   -.167E-01 0.159E+02 0.190E+01   0.126E-02 0.593E-01 -.719E-01   0.971E-05 -.414E-03 0.378E-04
   0.107E-01 0.277E+02 -.858E-01   -.117E-01 -.277E+02 0.126E+00   0.122E-02 -.470E-01 -.765E-01   -.159E-04 0.142E-03 0.257E-04
   0.114E-01 -.153E+02 -.210E+01   -.113E-01 0.153E+02 0.205E+01   0.131E-02 0.559E-01 0.794E-01   -.710E-05 -.280E-03 0.369E-04
   0.278E+01 -.161E+03 -.603E+02   -.281E+01 0.159E+03 0.616E+02   0.108E-01 0.140E+01 -.129E+01   0.282E-03 0.186E-02 -.563E-03
   0.322E+01 0.164E+03 0.435E+02   -.323E+01 -.163E+03 -.448E+02   0.905E-02 -.141E+01 0.131E+01   -.455E-03 -.164E-04 0.348E-03
   0.283E+01 -.162E+03 0.506E+02   -.281E+01 0.161E+03 -.519E+02   -.224E-01 0.143E+01 0.129E+01   0.379E-03 0.166E-02 0.948E-04
   0.342E+01 0.159E+03 -.612E+02   -.337E+01 -.157E+03 0.625E+02   -.544E-01 -.145E+01 -.127E+01   0.286E-04 -.966E-03 -.503E-03
   0.505E+00 0.112E+03 -.589E+00   -.466E+00 -.113E+03 0.462E-01   -.372E-01 0.289E+00 0.561E+00   0.193E-03 0.233E-03 0.568E-04
   0.536E+00 -.999E+02 -.838E+01   -.492E+00 0.100E+03 0.894E+01   -.452E-01 -.266E+00 -.573E+00   0.182E-03 0.118E-02 0.454E-03
   0.372E+00 0.113E+03 -.224E+01   -.355E+00 -.113E+03 0.279E+01   -.150E-01 0.287E+00 -.562E+00   0.270E-03 -.116E-03 0.648E-03
   0.419E+00 -.957E+02 -.522E+01   -.414E+00 0.960E+02 0.466E+01   -.772E-02 -.309E+00 0.563E+00   0.151E-03 0.679E-03 0.456E-04
   0.622E-01 -.609E+02 -.240E+01   -.743E-01 0.609E+02 0.241E+01   0.104E-01 -.291E-02 0.589E-01   0.115E-03 -.214E-03 0.495E-04
   0.573E-01 0.714E+02 -.209E+01   -.733E-01 -.713E+02 0.207E+01   0.132E-01 -.421E-01 -.209E-01   0.146E-04 0.604E-03 0.137E-03
   0.317E-01 -.616E+02 -.182E+00   -.424E-01 0.615E+02 0.167E+00   0.107E-01 0.336E-01 -.460E-01   0.102E-03 -.217E-03 -.524E-04
   0.358E-01 0.703E+02 -.287E+01   -.443E-01 -.702E+02 0.287E+01   0.978E-02 -.224E-01 0.644E-01   0.666E-04 0.837E-03 0.445E-03
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 -----------------------------------------------------------------------------------------------
   0.458E+03 -.405E+00 -.169E+01   -.291E-12 0.654E-12 -.355E-12   -.458E+03 0.596E+00 0.177E+01   0.138E-01 -.163E-01 0.221E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.000745      0.000298      0.023329
      0.00000     12.39458      3.05075         0.001443      0.012974     -0.025051
      1.93346     10.46111      5.78509         0.000510     -0.012269     -0.035572
      1.93346     12.39458      1.68358         0.001117      0.017393      0.032077
      0.03415     18.24311      4.40514        -0.000282     -0.014652      0.021112
      0.03105      4.61447      3.06794        -0.002259      0.013829     -0.016971
      1.96742     18.24558      5.79605        -0.001007     -0.015725     -0.026023
      1.96272      4.60643      1.67415        -0.002579      0.019353      0.017677
     -0.00030      6.59458      4.40702         0.000367      0.004784     -0.000571
      0.00436     16.26400      3.06265        -0.002916      0.002121     -0.002474
      1.93414      6.59195      5.79836        -0.000149     -0.018295     -0.019446
      1.93813     16.26520      1.66903        -0.012186      0.012703      0.019467
      0.00000     14.32804      4.41792         0.003336     -0.029727      0.037725
      0.00000      8.52765      3.05075        -0.000237      0.062007     -0.045044
      1.93346     14.32804      5.78509         0.002553     -0.042604     -0.050880
      1.93346      8.52765      1.68358         0.002086      0.043662      0.048767
      0.00000     10.46111      9.88659        -0.000200     -0.013411      0.027002
      0.00000     12.39458      8.51942         0.001427      0.011669     -0.024715
      1.93346     10.46111     11.25376         0.001473     -0.016441     -0.028960
      1.93346     12.39458      7.15225         0.001481      0.015924      0.032757
      0.03033     18.23503      9.88021         0.000709     -0.008366      0.018225
      0.03617      4.61492      8.52637         0.002236      0.011076     -0.018040
      1.96389     18.24123     11.26734        -0.003319     -0.008262     -0.008971
      1.97189      4.61349      7.14168        -0.006074      0.012091      0.014426
      0.00452      6.59126      9.87212         0.001223     -0.011393      0.007663
      0.00451     16.26220      8.53257        -0.005797      0.003120     -0.012100
      1.93752      6.59024     11.26667        -0.005290     -0.012069     -0.015871
      1.93747     16.26482      7.13874        -0.002227      0.020540      0.013886
      0.00000     14.32804      9.88659         0.003212     -0.054983      0.051309
      0.00000      8.52765      8.51942         0.006882      0.042352     -0.046505
      1.93346     14.32804     11.25376         0.002994     -0.050186     -0.044673
      1.93346      8.52765      7.15225         0.001172      0.056507      0.051409
      0.00000     10.46111     15.35526         0.001280     -0.012092      0.036824
      0.00000     12.39458     13.98809         0.001104      0.016312     -0.032351
      1.93346     10.46111      0.31642         0.000140     -0.006767     -0.039428
      1.93346     12.39458     12.62092         0.001088      0.012423      0.037931
      0.03628     18.24078     15.34830        -0.003181     -0.011328      0.026591
      0.03341      4.61785     13.99191         0.011063      0.006882     -0.006265
      1.97238     18.24553      0.32807         0.002081     -0.019583     -0.022325
      1.97019      4.61039     12.60691        -0.004516      0.004009      0.019487
      0.00473      6.59096     15.34353        -0.006851     -0.011084      0.013694
      0.00634     16.26338     14.00305        -0.011206      0.015389     -0.009016
      1.93631      6.58820      0.33345         0.007450     -0.008374     -0.018207
      1.93850     16.26324     12.60867        -0.000485      0.006439      0.014928
      0.00000     14.32804     15.35526         0.005625     -0.053868      0.065095
      0.00000      8.52765     13.98809         0.004155      0.042156     -0.042231
      1.93346     14.32804      0.31642         0.002043     -0.034986     -0.060931
      1.93346      8.52765     12.62092         0.001558      0.031152      0.058452
      3.86693     10.46111      4.41792         0.001808     -0.003702      0.034650
      3.86693     12.39458      3.05075         0.001572      0.013894     -0.034416
      5.80039     10.46111      5.78509         0.002238     -0.009040     -0.029204
      5.80039     12.39458      1.68358         0.002516      0.015724      0.029675
      3.90054     18.24641      4.40627        -0.001248     -0.003273      0.006834
      3.89688      4.60421      3.06152        -0.000913      0.014825     -0.031352
      5.83304     18.23746      5.79525         0.002990      0.014259     -0.011884
      5.83308      4.61083      1.67369        -0.000337     -0.000303      0.016749
      3.86431      6.58846      4.40257         0.005429     -0.020680      0.004479
      3.86942     16.26490      3.06395        -0.003311      0.028832     -0.016038
      5.79702      6.59674      5.79628         0.014487     -0.018074     -0.020769
      5.80310     16.26295      1.67152        -0.003375      0.019075      0.014472
      3.86693     14.32804      4.41792         0.000359     -0.026490      0.048904
      3.86693      8.52765      3.05075        -0.003741      0.036682     -0.053946
      5.80039     14.32804      5.78509        -0.000819     -0.048573     -0.047225
      5.80039      8.52765      1.68358         0.002140      0.040791      0.044793
      3.86693     10.46111      9.88659         0.000642     -0.014651      0.032531
      3.86693     12.39458      8.51942         0.002545      0.014097     -0.030658
      5.80039     10.46111     11.25376         0.001718     -0.012482     -0.023501
      5.80039     12.39458      7.15225         0.001696      0.014410      0.027354
      3.89752     18.24495      9.88226        -0.003575     -0.010561      0.007417
      3.90241      4.61364      8.53169        -0.004987      0.004413     -0.013825
      5.83235     18.23808     11.27030        -0.001809      0.002984     -0.019444
      5.83154      4.62331      7.14123         0.002524     -0.004028      0.011298
      3.86895      6.59187      9.87234         0.000883     -0.015543      0.017793
      3.86917     16.26700      8.53516        -0.001168      0.009204     -0.012729
      5.80290      6.59615     11.26207         0.002394     -0.009996     -0.013810
      5.80345     16.26192      7.14195        -0.007107      0.019021      0.004959
      3.86693     14.32804      9.88659        -0.001285     -0.033411      0.050781
      3.86693      8.52765      8.51942        -0.000974      0.046624     -0.053390
      5.80039     14.32804     11.25376         0.002900     -0.044340     -0.040669
      5.80039      8.52765      7.15225        -0.006955      0.077154      0.055018
      3.86693     10.46111     15.35526         0.002127     -0.012952      0.039098
      3.86693     12.39458     13.98809         0.001848      0.016778     -0.034520
      5.80039     10.46111      0.31642         0.000703     -0.005345     -0.036996
      5.80039     12.39458     12.62092         0.001871      0.011316      0.034370
      3.90379     18.24265     15.34299        -0.013746     -0.004934      0.019200
      3.90306      4.61381     13.99507        -0.001505      0.010022     -0.007331
      5.83494     18.24112      0.32927         0.000075     -0.007282     -0.027759
      5.83538      4.62221     12.60398        -0.001179     -0.011235      0.017793
      3.86901      6.59009     15.34294         0.002665     -0.011800      0.017567
      3.87071     16.26292     14.00322        -0.000985      0.016345     -0.016109
      5.80316      6.59011      0.32990         0.002782     -0.012702     -0.009272
      5.80482     16.26098     12.61312        -0.001516      0.014739      0.002364
      3.86693     14.32804     15.35526        -0.001210     -0.056042      0.069481
      3.86693      8.52765     13.98809        -0.002301      0.038252     -0.043823
      5.80039     14.32804      0.31642         0.000600     -0.037348     -0.061389
      5.80039      8.52765     12.62092         0.001822      0.048464      0.060502
      7.35101     24.92827      8.60714         0.033916      0.023262      0.026181
      0.10750      3.33285      4.16995         0.006957      0.007853     -0.001458
      2.03805      3.31363      0.58486         0.020401      0.004271      0.003237
      0.11823      3.31612      9.60803         0.000525     -0.005183     -0.008986
      2.05528      3.31138      6.06440        -0.014249      0.000385     -0.031209
      0.10869      3.31373     15.06834         0.009473      0.006312      0.008446
      2.05192      3.30822     11.52889         0.007670      0.004079      0.002209
      3.97960      3.29903      4.13626        -0.001724     -0.007912      0.012228
      5.91774      3.31405      0.58844         0.016371      0.000613      0.015894
      3.98600      3.30662      9.60390         0.006152      0.000375     -0.000188
      5.90634      3.33132      6.04940        -0.005319     -0.013881      0.017602
      3.98870      3.31117     15.07395        -0.009730      0.001825      0.004978
      5.92170      3.32332     11.52134        -0.001299     -0.011686      0.023424
      0.10967     19.53491      3.31445         0.018495     -0.016002      0.016777
      2.04665     19.54389      6.87835        -0.006806     -0.007449      0.004550
      0.10639     19.53444      8.79908         0.003273      0.007824     -0.006957
      2.04003     19.54082     12.34910         0.013639     -0.010486     -0.014854
      0.11035     19.54090     14.26737         0.010267     -0.001208      0.007559
      2.05323     19.54646      1.40726         0.008998     -0.005951     -0.002147
      3.98433     19.55467      3.33401         0.005883     -0.015652      0.007313
      5.90564     19.53560      6.88116        -0.003958     -0.002630     -0.006008
      3.97693     19.55123      8.80808         0.002546     -0.011872     -0.004155
      5.91732     19.54234     12.34747         0.002564     -0.005172     -0.021946
      3.97992     19.54206     14.26051         0.008881     -0.002836      0.006606
      5.91301     19.54202      1.41012         0.011137     -0.007625     -0.021768
      7.08679      3.28860      4.83435         0.005403     -0.064805     -0.033660
      1.28383      3.25624     -0.07337        -0.004440     -0.039512     -0.008614
      7.09595      3.24895     10.26326        -0.006284     -0.014001      0.006166
      1.30210      3.25362      5.40336        -0.026284     -0.034195      0.015442
      7.08823      3.24855     15.72562         0.001286     -0.025346      0.003783
      1.29754      3.24152     10.87257        -0.017940     -0.019398     -0.008190
      3.22408      3.21614      4.79004         0.007423      0.023018     -0.009105
      5.16427      3.24375     -0.06875        -0.023808     -0.011623     -0.001182
      3.22899      3.22687     10.25518        -0.005274      0.001040      0.007107
      5.14516      3.25372      5.39923         0.034936     -0.008505      0.007469
      3.23133      3.23559     15.72559        -0.011926     -0.008461     -0.004691
      5.16185      3.24294     10.87321        -0.008069     -0.004862     -0.015750
      7.08901     19.59020      2.65460        -0.007665      0.045270      0.004034
      1.28908     19.60717      7.53101        -0.017912      0.036838      0.010367
      7.08173     19.59962      8.14673         0.001286      0.025890     -0.012205
      1.28117     19.60875     13.00050        -0.003262      0.021551      0.016761
      7.08536     19.60721     13.61589        -0.007678      0.022446     -0.019983
      1.29888     19.60880      2.06442        -0.033948      0.027886      0.006640
      3.22802     19.63659      2.68213        -0.003764     -0.017368     -0.000603
      5.14375     19.60360      7.52953         0.020506      0.019872      0.004733
      3.21746     19.63171      8.15941         0.009444     -0.005523      0.000223
      5.15734     19.61955     12.99621        -0.012243      0.004662      0.013618
      3.22035     19.61342     13.61000        -0.008398      0.006969     -0.003745
      5.15466     19.61921      2.06096        -0.000692      0.003790      0.012192
      6.83133     27.00453     10.46050         0.014372      0.023416     -0.011525
      5.43013     26.25845     11.27461        -0.042512      0.008272     -0.016137
      7.06463     26.06287     11.95812        -0.004718      0.015952      0.010340
      6.89814     23.60526     11.86748        -0.013923     -0.016540      0.001260
      5.25462     23.68475     11.18031        -0.041256     -0.004050     -0.014472
      6.54463     22.81716     10.30607         0.013082     -0.034942     -0.013761
      6.51333     27.14604      7.06019         0.022892      0.032187      0.022851
      6.36594     26.33400      5.47887        -0.009063      0.013723      0.010188
      4.94512     26.46780      6.54686        -0.027169     -0.003277      0.027157
      4.77542     23.86857      6.45577        -0.014737      0.003653      0.029447
      6.20575     23.89352      5.39228        -0.013456     -0.013431      0.014947
      6.24190     22.95902      6.91014         0.015558     -0.040112      0.021307
      0.48449     26.14679      8.57459        -0.015346     -0.012480      0.003423
      0.30112     23.60504      8.48374         0.005456     -0.006280      0.003056
      6.70555     24.91562     10.21775         0.015238     -0.000177     -0.036087
      6.41738     25.04429      7.15170        -0.002222      0.008416      0.034358
      6.49454     26.11425     11.00979         0.031985     -0.020490     -0.059140
      6.33000     23.70212     10.92101         0.032122      0.014902     -0.037148
      6.03983     26.30385      6.53741         0.014372     -0.003624     -0.006150
      5.88266     23.89093      6.45251        -0.006518     -0.005824     -0.027278
 -----------------------------------------------------------------------------------
    total drift:                               -0.078594      0.174790      0.103409


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7616736890 eV

  energy  without entropy=     -902.8517150379  energy(sigma->0) =     -902.79168747
 
 d Force = 0.3452337E-02[ 0.140E-02, 0.551E-02]  d Energy = 0.3400413E-02 0.519E-04
 d Force = 0.2900790E+01[ 0.295E+01, 0.285E+01]  d Ewald  = 0.2900752E+01 0.385E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.003400  1 .order   -0.003452   -0.005508   -0.001397
  (g-gl).g = 0.104E-01      g.g   = 0.988E-02  gl.gl    = 0.145E-01
 g(Force)  = 0.988E-02   g(Stress)= 0.000E+00 ortho     =-0.772E-05
 gamma     =   0.71675
 trial     =   0.55780
 opt step  =   0.76947  (harmonic =   0.74734) maximal distance =0.01663110
 next E    =  -902.761936   (d E  =  -0.00366)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  119(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.6626781E-04  (-0.1753198E-01)
 number of electron     595.9999930 magnetization 
 augmentation part       -4.7239786 magnetization 

  free energy =  -0.902761612461E+03  energy without entropy=  -0.902850434156E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  119(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3344484E-03  (-0.3655273E-03)
 number of electron     595.9999930 magnetization 
 augmentation part       -4.7206371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9463
  0.9463

  free energy =  -0.902761946909E+03  energy without entropy=  -0.902853511192E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  119(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2101604E-04  (-0.2625494E-04)
 number of electron     595.9999930 magnetization 
 augmentation part       -4.7229897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8993
  1.3730  0.4255

  free energy =  -0.902761967925E+03  energy without entropy=  -0.902849290236E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  119(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6021433E-04  (-0.1613186E-04)
 number of electron     595.9999930 magnetization 
 augmentation part       -4.7216417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2063
  2.3471  0.9338  0.3379

  free energy =  -0.902761907711E+03  energy without entropy=  -0.902852795903E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  119(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1336
 total energy-change (2. order) : 0.1081258E-05  (-0.4785291E-05)
 number of electron     595.9999930 magnetization 
 augmentation part       -4.7216417 magnetization 

  free energy =  -0.902761906630E+03  energy without entropy=  -0.902851978370E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6453       2 -87.6465       3 -87.6476       4 -87.6485       5 -88.0221
       6 -88.0197       7 -88.0244       8 -88.0283       9 -87.6282      10 -87.6292
      11 -87.6313      12 -87.6296      13 -87.6545      14 -87.6520      15 -87.6556
      16 -87.6553      17 -87.6484      18 -87.6473      19 -87.6491      20 -87.6481
      21 -88.0168      22 -88.0250      23 -88.0205      24 -88.0217      25 -87.6319
      26 -87.6287      27 -87.6334      28 -87.6330      29 -87.6547      30 -87.6562
      31 -87.6561      32 -87.6555      33 -87.6481      34 -87.6478      35 -87.6490
      36 -87.6483      37 -88.0229      38 -88.0225      39 -88.0228      40 -88.0276
      41 -87.6330      42 -87.6315      43 -87.6341      44 -87.6308      45 -87.6542
      46 -87.6576      47 -87.6549      48 -87.6582      49 -87.6497      50 -87.6499
      51 -87.6456      52 -87.6482      53 -88.0277      54 -88.0351      55 -88.0232
      56 -88.0278      57 -87.6385      58 -87.6325      59 -87.6301      60 -87.6313
      61 -87.6579      62 -87.6583      63 -87.6544      64 -87.6563      65 -87.6498
      66 -87.6495      67 -87.6476      68 -87.6460      69 -88.0282      70 -88.0287
      71 -88.0241      72 -88.0286      73 -87.6321      74 -87.6351      75 -87.6291
      76 -87.6310      77 -87.6580      78 -87.6575      79 -87.6574      80 -87.6537
      81 -87.6490      82 -87.6486      83 -87.6483      84 -87.6472      85 -88.0267
      86 -88.0326      87 -88.0290      88 -88.0247      89 -87.6355      90 -87.6304
      91 -87.6331      92 -87.6305      93 -87.6547      94 -87.6587      95 -87.6564
      96 -87.6571      97 -86.2317      98 -74.7961      99 -74.8197     100 -74.8224
     101 -74.8143     102 -74.8229     103 -74.8271     104 -74.8417     105 -74.8240
     106 -74.8359     107 -74.8446     108 -74.8386     109 -74.8363     110 -74.8105
     111 -74.8194     112 -74.8127     113 -74.8198     114 -74.8233     115 -74.8213
     116 -74.8306     117 -74.8268     118 -74.8281     119 -74.8303     120 -74.8243
     121 -74.8440     122 -38.1199     123 -38.1993     124 -38.1943     125 -38.1780
     126 -38.2104     127 -38.2217     128 -38.2216     129 -38.2174     130 -38.2319
     131 -38.1993     132 -38.2318     133 -38.2297     134 -38.1717     135 -38.2125
     136 -38.1957     137 -38.2026     138 -38.2081     139 -38.2077     140 -38.2239
     141 -38.2081     142 -38.2156     143 -38.2180     144 -38.2044     145 -38.2289
     146 -34.9984     147 -34.7147     148 -34.7338     149 -34.7254     150 -34.7051
     151 -34.9879     152 -34.9877     153 -34.7208     154 -34.6885     155 -34.6792
     156 -34.7105     157 -34.9742     158 -33.4209     159 -33.4341     160 -66.0304
     161 -66.0324     162 -52.1033     163 -52.0951     164 -52.0907     165 -52.0836
 
 
 
 E-fermi :   2.2478     XC(G=0):  -6.8060     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5205      2.00000
      2     -19.5148      2.00000
      3     -19.4931      2.00000
      4     -19.4884      2.00000
      5     -19.4877      2.00000
      6     -19.4787      2.00000
      7     -19.0342      2.00000
      8     -19.0326      2.00000
      9     -19.0309      2.00000
     10     -19.0270      2.00000
     11     -19.0268      2.00000
     12     -19.0238      2.00000
     13     -19.0236      2.00000
     14     -19.0195      2.00000
     15     -19.0190      2.00000
     16     -19.0165      2.00000
     17     -19.0151      2.00000
     18     -19.0133      2.00000
     19     -18.6131      2.00000
     20     -18.6075      2.00000
     21     -18.6061      2.00000
     22     -18.6003      2.00000
     23     -18.5664      2.00000
     24     -18.5612      2.00000
     25     -15.4255      2.00000
     26     -15.2098      2.00000
     27     -10.5045      2.00000
     28     -10.4532      2.00000
     29     -10.2473      2.00000
     30      -9.9161      2.00000
     31      -9.7775      2.00000
     32      -9.7774      2.00000
     33      -9.4661      2.00000
     34      -9.4659      2.00000
     35      -9.4463      2.00000
     36      -9.0412      2.00000
     37      -9.0409      2.00000
     38      -8.9296      2.00000
     39      -8.7498      2.00000
     40      -8.6206      2.00000
     41      -8.6193      2.00000
     42      -8.4075      2.00000
     43      -8.4063      2.00000
     44      -8.3598      2.00000
     45      -8.2915      2.00000
     46      -8.2896      2.00000
     47      -8.2706      2.00000
     48      -8.2700      2.00000
     49      -8.1322      2.00000
     50      -8.1311      2.00000
     51      -8.1305      2.00000
     52      -8.1287      2.00000
     53      -8.1177      2.00000
     54      -8.1172      2.00000
     55      -8.1121      2.00000
     56      -8.0512      2.00000
     57      -8.0488      2.00000
     58      -8.0324      2.00000
     59      -8.0316      2.00000
     60      -8.0305      2.00000
     61      -8.0276      2.00000
     62      -8.0269      2.00000
     63      -8.0250      2.00000
     64      -7.8197      2.00000
     65      -7.8181      2.00000
     66      -7.8177      2.00000
     67      -7.8165      2.00000
     68      -7.7919      2.00000
     69      -7.7890      2.00000
     70      -7.6881      2.00000
     71      -7.4424      2.00000
     72      -7.4409      2.00000
     73      -7.4081      2.00000
     74      -7.4075      2.00000
     75      -7.4073      2.00000
     76      -7.4067      2.00000
     77      -7.2032      2.00000
     78      -7.2004      2.00000
     79      -7.1928      2.00000
     80      -7.1877      2.00000
     81      -7.0034      2.00000
     82      -7.0007      2.00000
     83      -6.9804      2.00000
     84      -6.8912      2.00000
     85      -6.8907      2.00000
     86      -6.7878      2.00000
     87      -6.7876      2.00000
     88      -6.7868      2.00000
     89      -6.7862      2.00000
     90      -6.4529      2.00000
     91      -6.1935      2.00000
     92      -6.1916      2.00000
     93      -6.1713      2.00000
     94      -6.1635      2.00000
     95      -6.1372      2.00000
     96      -6.1091      2.00000
     97      -6.1004      2.00000
     98      -6.0559      2.00000
     99      -6.0542      2.00000
    100      -6.0538      2.00000
    101      -6.0533      2.00000
    102      -6.0410      2.00000
    103      -5.7001      2.00000
    104      -5.4840      2.00000
    105      -5.4818      2.00000
    106      -5.4361      2.00000
    107      -5.4288      2.00000
    108      -5.3921      2.00000
    109      -5.3910      2.00000
    110      -5.3905      2.00000
    111      -5.3899      2.00000
    112      -5.1256      2.00000
    113      -5.1253      2.00000
    114      -5.1249      2.00000
    115      -5.1248      2.00000
    116      -5.0925      2.00000
    117      -5.0219      2.00000
    118      -5.0208      2.00000
    119      -4.8685      2.00000
    120      -4.8666      2.00000
    121      -4.8638      2.00000
    122      -4.8633      2.00000
    123      -4.6920      2.00000
    124      -4.6889      2.00000
    125      -4.6868      2.00000
    126      -4.6860      2.00000
    127      -4.6813      2.00000
    128      -4.6626      2.00000
    129      -4.6602      2.00000
    130      -4.6578      2.00000
    131      -4.6572      2.00000
    132      -4.5193      2.00000
    133      -4.3921      2.00000
    134      -4.3913      2.00000
    135      -4.3574      2.00000
    136      -4.3558      2.00000
    137      -4.2561      2.00000
    138      -4.1608      2.00000
    139      -4.1557      2.00000
    140      -4.0874      2.00000
    141      -4.0871      2.00000
    142      -4.0648      2.00000
    143      -4.0148      2.00000
    144      -3.9763      2.00000
    145      -3.8898      2.00000
    146      -3.7450      2.00000
    147      -3.7429      2.00000
    148      -3.6018      2.00000
    149      -3.6003      2.00000
    150      -3.4179      2.00000
    151      -3.4133      2.00000
    152      -3.4075      2.00000
    153      -3.4004      2.00000
    154      -3.3989      2.00000
    155      -3.3981      2.00000
    156      -3.3950      2.00000
    157      -3.3713      2.00000
    158      -3.3576      2.00000
    159      -3.3554      2.00000
    160      -3.3546      2.00000
    161      -3.3512      2.00000
    162      -3.3357      2.00000
    163      -3.0981      2.00000
    164      -3.0945      2.00000
    165      -3.0269      2.00000
    166      -2.9252      2.00000
    167      -2.9242      2.00000
    168      -2.8513      2.00000
    169      -2.8508      2.00000
    170      -2.8463      2.00000
    171      -2.8442      2.00000
    172      -2.6804      2.00000
    173      -2.6795      2.00000
    174      -2.6719      2.00000
    175      -2.6697      2.00000
    176      -2.6472      2.00000
    177      -2.5710      2.00000
    178      -2.5340      2.00000
    179      -2.5142      2.00000
    180      -2.5119      2.00000
    181      -2.4481      2.00000
    182      -2.4470      2.00000
    183      -2.4436      2.00000
    184      -2.4394      2.00000
    185      -2.4376      2.00000
    186      -2.4352      2.00000
    187      -2.4330      2.00000
    188      -2.4314      2.00000
    189      -2.4307      2.00000
    190      -2.3958      2.00000
    191      -2.3663      2.00000
    192      -2.3364      2.00000
    193      -2.3338      2.00000
    194      -2.3331      2.00000
    195      -2.3315      2.00000
    196      -2.3125      2.00000
    197      -2.1200      2.00000
    198      -2.1183      2.00000
    199      -2.0961      2.00000
    200      -2.0954      2.00000
    201      -2.0617      2.00000
    202      -2.0349      2.00000
    203      -1.9788      2.00000
    204      -1.9782      2.00000
    205      -1.9775      2.00000
    206      -1.9767      2.00000
    207      -1.9138      2.00000
    208      -1.8699      2.00000
    209      -1.8690      2.00000
    210      -1.8686      2.00000
    211      -1.8667      2.00000
    212      -1.7859      2.00000
    213      -1.7843      2.00000
    214      -1.6791      2.00000
    215      -1.6752      2.00000
    216      -1.6442      2.00000
    217      -1.6089      2.00000
    218      -1.5107      2.00000
    219      -1.4635      2.00000
    220      -1.4623      2.00000
    221      -1.3057      2.00000
    222      -1.2968      2.00000
    223      -1.2963      2.00000
    224      -1.2958      2.00000
    225      -1.2654      2.00000
    226      -1.2649      2.00000
    227      -1.2274      2.00000
    228      -1.1108      2.00000
    229      -1.1091      2.00000
    230      -1.1079      2.00000
    231      -1.1077      2.00000
    232      -1.0790      2.00000
    233      -1.0778      2.00000
    234      -1.0583      2.00000
    235      -1.0573      2.00000
    236      -1.0561      2.00000
    237      -1.0546      2.00000
    238      -0.9258      2.00000
    239      -0.9253      2.00000
    240      -0.9071      2.00000
    241      -0.8977      2.00000
    242      -0.8969      2.00000
    243      -0.8657      2.00000
    244      -0.8093      2.00000
    245      -0.8089      2.00000
    246      -0.6145      2.00000
    247      -0.6073      2.00000
    248      -0.5168      2.00000
    249      -0.5159      2.00000
    250      -0.4749      2.00000
    251      -0.4743      2.00000
    252      -0.4562      2.00000
    253      -0.4555      2.00000
    254      -0.4549      2.00000
    255      -0.4537      2.00000
    256      -0.4416      2.00000
    257      -0.3576      2.00000
    258      -0.3574      2.00000
    259      -0.3049      2.00000
    260      -0.3035      2.00000
    261      -0.2473      2.00000
    262      -0.2464      2.00000
    263      -0.2452      2.00000
    264      -0.2433      2.00000
    265      -0.1135      2.00000
    266      -0.1116      2.00000
    267      -0.0311      2.00000
    268       0.0103      2.00000
    269       0.0110      2.00000
    270       0.0749      2.00000
    271       0.1074      2.00000
    272       0.1086      2.00000
    273       0.1089      2.00000
    274       0.1106      2.00000
    275       0.1494      2.00000
    276       0.1496      2.00000
    277       0.2585      2.00000
    278       0.2611      2.00000
    279       0.3452      2.00000
    280       0.3454      2.00000
    281       0.4188      2.00000
    282       0.4204      2.00000
    283       0.4893      2.00000
    284       0.4903      2.00000
    285       0.4974      2.00000
    286       0.4979      2.00000
    287       0.5696      2.00000
    288       0.6821      2.00000
    289       0.7769      2.00000
    290       0.7802      2.00000
    291       0.7894      2.00000
    292       0.7912      2.00000
    293       0.8882      2.00000
    294       1.0080      2.00000
    295       1.3007      2.00000
    296       1.4272      2.00000
    297       1.6407      2.00015
    298       2.0768      2.00558
    299       2.3058      0.53098
    300       2.4408     -0.04229
    301       2.4426     -0.04448
    302       2.5249     -0.06458
    303       2.5255     -0.06435
    304       2.5264     -0.06403
    305       2.5280     -0.06346
    306       2.5853     -0.03817
    307       2.8071     -0.00056
    308       2.8874     -0.00006
    309       2.8891     -0.00006
    310       2.9979     -0.00000
    311       3.0923     -0.00000
    312       3.0930     -0.00000
    313       3.1886     -0.00000
    314       3.1904     -0.00000
    315       3.1996     -0.00000
    316       3.2011     -0.00000
    317       3.2766     -0.00000
    318       3.2778     -0.00000
    319       3.2782     -0.00000
    320       3.2799     -0.00000
    321       3.2831     -0.00000
    322       3.3444     -0.00000
    323       3.3456     -0.00000
    324       3.3705     -0.00000
    325       3.3711     -0.00000
    326       3.4045     -0.00000
    327       3.4063     -0.00000
    328       3.4777     -0.00000
    329       3.4792     -0.00000
    330       3.4805     -0.00000
    331       3.4811     -0.00000
    332       3.4829     -0.00000
    333       3.4843     -0.00000
    334       3.5540     -0.00000
    335       3.5548     -0.00000
    336       3.5554     -0.00000
    337       3.5562     -0.00000
    338       3.6312     -0.00000
    339       3.6321     -0.00000
    340       3.6363     -0.00000
    341       3.6392     -0.00000
    342       3.8857     -0.00000
    343       3.8877     -0.00000
    344       4.0081     -0.00000
    345       4.0346     -0.00000
    346       4.0350     -0.00000
    347       4.0359     -0.00000
    348       4.0364     -0.00000
    349       4.1289     -0.00000
    350       4.1306     -0.00000
    351       4.1317     -0.00000
    352       4.1317     -0.00000
    353       4.1353     -0.00000
    354       4.1635     -0.00000
    355       4.3586     -0.00000
    356       4.3594     -0.00000
    357       4.3613     -0.00000
    358       4.3627     -0.00000
    359       4.3686     -0.00000
    360       4.3868     -0.00000
    361       4.4237     -0.00000
    362       4.4268     -0.00000
    363       4.4621     -0.00000
    364       4.4631     -0.00000
    365       4.5249     -0.00000
    366       4.5932     -0.00000
    367       4.7293     -0.00000
    368       4.7301     -0.00000
    369       4.7527     -0.00000
    370       4.7547     -0.00000
    371       4.8053     -0.00000
    372       4.8315     -0.00000
    373       4.8325     -0.00000
    374       4.9091     -0.00000
    375       4.9434     -0.00000
    376       4.9440     -0.00000
    377       4.9466     -0.00000
    378       4.9485     -0.00000
    379       4.9763     -0.00000
    380       4.9789     -0.00000
    381       5.0484     -0.00000
    382       5.0495     -0.00000
    383       5.0752     -0.00000
    384       5.0762     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3816      2.00000
      2     -19.3743      2.00000
      3     -19.3672      2.00000
      4     -19.3649      2.00000
      5     -19.3607      2.00000
      6     -19.3540      2.00000
      7     -19.3537      2.00000
      8     -19.3454      2.00000
      9     -19.3437      2.00000
     10     -19.3423      2.00000
     11     -19.3413      2.00000
     12     -19.3385      2.00000
     13     -18.7331      2.00000
     14     -18.7285      2.00000
     15     -18.7282      2.00000
     16     -18.7229      2.00000
     17     -18.7216      2.00000
     18     -18.7201      2.00000
     19     -18.7145      2.00000
     20     -18.7091      2.00000
     21     -18.7039      2.00000
     22     -18.6977      2.00000
     23     -18.6904      2.00000
     24     -18.6762      2.00000
     25     -15.4255      2.00000
     26     -15.2098      2.00000
     27     -10.5044      2.00000
     28     -10.4532      2.00000
     29      -9.7203      2.00000
     30      -9.7191      2.00000
     31      -9.4012      2.00000
     32      -9.3981      2.00000
     33      -9.2797      2.00000
     34      -9.2794      2.00000
     35      -9.2784      2.00000
     36      -9.2782      2.00000
     37      -8.9967      2.00000
     38      -8.9961      2.00000
     39      -8.9927      2.00000
     40      -8.9927      2.00000
     41      -8.9601      2.00000
     42      -8.9546      2.00000
     43      -8.7499      2.00000
     44      -8.6385      2.00000
     45      -8.6376      2.00000
     46      -8.6324      2.00000
     47      -8.6314      2.00000
     48      -8.4838      2.00000
     49      -8.4760      2.00000
     50      -8.2886      2.00000
     51      -8.2862      2.00000
     52      -8.2824      2.00000
     53      -8.2799      2.00000
     54      -8.1121      2.00000
     55      -8.0246      2.00000
     56      -8.0231      2.00000
     57      -8.0227      2.00000
     58      -8.0216      2.00000
     59      -7.9673      2.00000
     60      -7.9669      2.00000
     61      -7.9635      2.00000
     62      -7.9616      2.00000
     63      -7.9375      2.00000
     64      -7.9309      2.00000
     65      -7.7002      2.00000
     66      -7.6989      2.00000
     67      -7.6976      2.00000
     68      -7.6961      2.00000
     69      -7.6565      2.00000
     70      -7.6549      2.00000
     71      -7.6518      2.00000
     72      -7.6510      2.00000
     73      -7.2887      2.00000
     74      -7.2845      2.00000
     75      -7.2808      2.00000
     76      -7.2761      2.00000
     77      -7.2627      2.00000
     78      -7.2593      2.00000
     79      -7.2378      2.00000
     80      -7.2351      2.00000
     81      -7.2323      2.00000
     82      -7.2283      2.00000
     83      -7.2262      2.00000
     84      -7.2213      2.00000
     85      -7.2149      2.00000
     86      -7.2111      2.00000
     87      -6.5465      2.00000
     88      -6.5460      2.00000
     89      -6.5288      2.00000
     90      -6.5261      2.00000
     91      -6.1118      2.00000
     92      -6.1085      2.00000
     93      -6.1063      2.00000
     94      -6.0998      2.00000
     95      -6.0984      2.00000
     96      -6.0965      2.00000
     97      -6.0404      2.00000
     98      -6.0174      2.00000
     99      -6.0078      2.00000
    100      -6.0046      2.00000
    101      -6.0023      2.00000
    102      -5.9261      2.00000
    103      -5.9242      2.00000
    104      -5.4900      2.00000
    105      -5.4863      2.00000
    106      -5.3332      2.00000
    107      -5.3251      2.00000
    108      -5.3228      2.00000
    109      -5.3154      2.00000
    110      -4.9983      2.00000
    111      -4.9979      2.00000
    112      -4.9975      2.00000
    113      -4.9961      2.00000
    114      -4.8558      2.00000
    115      -4.8503      2.00000
    116      -4.8117      2.00000
    117      -4.8103      2.00000
    118      -4.8085      2.00000
    119      -4.8079      2.00000
    120      -4.6819      2.00000
    121      -4.5545      2.00000
    122      -4.5534      2.00000
    123      -4.5522      2.00000
    124      -4.5505      2.00000
    125      -4.3353      2.00000
    126      -4.3339      2.00000
    127      -4.3323      2.00000
    128      -4.3300      2.00000
    129      -4.2910      2.00000
    130      -4.2872      2.00000
    131      -4.2568      2.00000
    132      -4.2482      2.00000
    133      -4.2456      2.00000
    134      -4.2439      2.00000
    135      -4.2438      2.00000
    136      -4.0681      2.00000
    137      -3.9764      2.00000
    138      -3.9365      2.00000
    139      -3.9333      2.00000
    140      -3.9317      2.00000
    141      -3.9293      2.00000
    142      -3.8909      2.00000
    143      -3.6438      2.00000
    144      -3.6419      2.00000
    145      -3.5625      2.00000
    146      -3.5616      2.00000
    147      -3.5601      2.00000
    148      -3.5559      2.00000
    149      -3.2984      2.00000
    150      -3.2966      2.00000
    151      -3.2954      2.00000
    152      -3.2937      2.00000
    153      -3.2185      2.00000
    154      -3.2094      2.00000
    155      -3.1973      2.00000
    156      -3.1877      2.00000
    157      -3.1013      2.00000
    158      -3.0969      2.00000
    159      -3.0946      2.00000
    160      -3.0927      2.00000
    161      -3.0227      2.00000
    162      -3.0011      2.00000
    163      -3.0005      2.00000
    164      -2.9992      2.00000
    165      -2.9978      2.00000
    166      -2.9560      2.00000
    167      -2.9546      2.00000
    168      -2.9512      2.00000
    169      -2.9495      2.00000
    170      -2.9001      2.00000
    171      -2.8993      2.00000
    172      -2.8977      2.00000
    173      -2.8966      2.00000
    174      -2.8772      2.00000
    175      -2.8755      2.00000
    176      -2.7698      2.00000
    177      -2.7604      2.00000
    178      -2.7395      2.00000
    179      -2.7289      2.00000
    180      -2.6174      2.00000
    181      -2.6168      2.00000
    182      -2.4633      2.00000
    183      -2.4588      2.00000
    184      -2.3970      2.00000
    185      -2.3672      2.00000
    186      -2.3532      2.00000
    187      -2.3524      2.00000
    188      -2.3497      2.00000
    189      -2.3494      2.00000
    190      -2.3270      2.00000
    191      -2.3267      2.00000
    192      -2.3254      2.00000
    193      -2.3252      2.00000
    194      -2.1809      2.00000
    195      -2.1802      2.00000
    196      -2.1782      2.00000
    197      -2.1765      2.00000
    198      -2.1586      2.00000
    199      -2.1579      2.00000
    200      -2.1540      2.00000
    201      -2.1496      2.00000
    202      -2.1479      2.00000
    203      -2.1471      2.00000
    204      -2.1454      2.00000
    205      -2.1430      2.00000
    206      -2.0503      2.00000
    207      -2.0468      2.00000
    208      -2.0321      2.00000
    209      -1.9328      2.00000
    210      -1.9308      2.00000
    211      -1.9149      2.00000
    212      -1.8929      2.00000
    213      -1.8898      2.00000
    214      -1.8894      2.00000
    215      -1.8843      2.00000
    216      -1.7289      2.00000
    217      -1.7281      2.00000
    218      -1.7267      2.00000
    219      -1.7250      2.00000
    220      -1.6694      2.00000
    221      -1.6659      2.00000
    222      -1.6355      2.00000
    223      -1.6344      2.00000
    224      -1.6336      2.00000
    225      -1.6325      2.00000
    226      -1.6210      2.00000
    227      -1.6143      2.00000
    228      -1.5222      2.00000
    229      -1.5213      2.00000
    230      -1.5209      2.00000
    231      -1.5199      2.00000
    232      -1.5089      2.00000
    233      -1.3150      2.00000
    234      -1.3130      2.00000
    235      -1.3058      2.00000
    236      -1.2085      2.00000
    237      -1.2081      2.00000
    238      -1.2049      2.00000
    239      -1.2037      2.00000
    240      -1.1377      2.00000
    241      -1.1343      2.00000
    242      -1.0308      2.00000
    243      -1.0265      2.00000
    244      -1.0215      2.00000
    245      -1.0198      2.00000
    246      -0.9932      2.00000
    247      -0.9895      2.00000
    248      -0.9747      2.00000
    249      -0.9732      2.00000
    250      -0.9720      2.00000
    251      -0.9694      2.00000
    252      -0.8632      2.00000
    253      -0.6420      2.00000
    254      -0.6377      2.00000
    255      -0.5829      2.00000
    256      -0.5828      2.00000
    257      -0.5825      2.00000
    258      -0.5818      2.00000
    259      -0.5313      2.00000
    260      -0.5303      2.00000
    261      -0.5274      2.00000
    262      -0.5265      2.00000
    263      -0.5139      2.00000
    264      -0.5127      2.00000
    265      -0.5119      2.00000
    266      -0.5115      2.00000
    267      -0.3885      2.00000
    268      -0.3860      2.00000
    269      -0.2638      2.00000
    270      -0.2635      2.00000
    271      -0.2600      2.00000
    272      -0.2597      2.00000
    273      -0.1687      2.00000
    274      -0.1666      2.00000
    275      -0.1005      2.00000
    276      -0.0997      2.00000
    277      -0.0738      2.00000
    278      -0.0726      2.00000
    279       0.0141      2.00000
    280       0.0160      2.00000
    281       0.0193      2.00000
    282       0.0204      2.00000
    283       0.0979      2.00000
    284       0.0984      2.00000
    285       0.1010      2.00000
    286       0.1016      2.00000
    287       0.4221      2.00000
    288       0.4230      2.00000
    289       0.4239      2.00000
    290       0.4255      2.00000
    291       0.5953      2.00000
    292       0.5968      2.00000
    293       0.5973      2.00000
    294       0.5976      2.00000
    295       0.6433      2.00000
    296       0.6477      2.00000
    297       1.6365      2.00014
    298       2.0834      1.99083
    299       2.4919     -0.07091
    300       2.4938     -0.07091
    301       2.7554     -0.00195
    302       2.7569     -0.00188
    303       3.0138     -0.00000
    304       3.0142     -0.00000
    305       3.3098     -0.00000
    306       3.3130     -0.00000
    307       3.3143     -0.00000
    308       3.3144     -0.00000
    309       3.3158     -0.00000
    310       3.3176     -0.00000
    311       3.4153     -0.00000
    312       3.4159     -0.00000
    313       3.4168     -0.00000
    314       3.4175     -0.00000
    315       3.6433     -0.00000
    316       3.6452     -0.00000
    317       3.6602     -0.00000
    318       3.6621     -0.00000
    319       3.6628     -0.00000
    320       3.6656     -0.00000
    321       3.6934     -0.00000
    322       3.6980     -0.00000
    323       3.7024     -0.00000
    324       3.7053     -0.00000
    325       3.7745     -0.00000
    326       3.7781     -0.00000
    327       3.7784     -0.00000
    328       3.7804     -0.00000
    329       4.0606     -0.00000
    330       4.0629     -0.00000
    331       4.0642     -0.00000
    332       4.0661     -0.00000
    333       4.1092     -0.00000
    334       4.1114     -0.00000
    335       4.2031     -0.00000
    336       4.2047     -0.00000
    337       4.2154     -0.00000
    338       4.2172     -0.00000
    339       4.3938     -0.00000
    340       4.3952     -0.00000
    341       4.3966     -0.00000
    342       4.3982     -0.00000
    343       4.4927     -0.00000
    344       4.4937     -0.00000
    345       4.4942     -0.00000
    346       4.4954     -0.00000
    347       4.4961     -0.00000
    348       4.4976     -0.00000
    349       4.5445     -0.00000
    350       4.5454     -0.00000
    351       4.5470     -0.00000
    352       4.5477     -0.00000
    353       4.5901     -0.00000
    354       4.5989     -0.00000
    355       4.8237     -0.00000
    356       4.8247     -0.00000
    357       4.8291     -0.00000
    358       4.8292     -0.00000
    359       4.9505     -0.00000
    360       4.9535     -0.00000
    361       4.9941     -0.00000
    362       4.9948     -0.00000
    363       4.9950     -0.00000
    364       4.9956     -0.00000
    365       5.0008     -0.00000
    366       5.0019     -0.00000
    367       5.1275     -0.00000
    368       5.1287     -0.00000
    369       5.1333     -0.00000
    370       5.1338     -0.00000
    371       5.1500     -0.00000
    372       5.1554     -0.00000
    373       5.3171     -0.00000
    374       5.3241     -0.00000
    375       5.3524     -0.00000
    376       5.3530     -0.00000
    377       5.3553     -0.00000
    378       5.3564     -0.00000
    379       5.4139     -0.00000
    380       5.4144     -0.00000
    381       5.4169     -0.00000
    382       5.4187     -0.00000
    383       5.6455     -0.00000
    384       5.6471     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.415  36.863  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
  0.000   0.000  -0.000   0.000   4.255  -0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
  0.000   0.000  -0.000   0.000   7.933  -0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.002   0.000  -0.001   0.001  -0.000
 -2.059   0.880   0.001  -0.003  -0.000   0.000   0.000   0.000
  0.001   0.001   2.901  -0.002   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.002   2.892  -0.000   0.000  -0.648   0.000
  0.000  -0.000   0.000  -0.000   2.934  -0.000  -0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000
 -0.000   0.000  -0.000   0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23719.08696-33822.80263 24157.34487    49.81446   -50.34287   103.36740
  Hartree 30589.66181-24645.54210 29897.43046    33.31474   -46.94779    72.85661
  E(xc)   -2174.01650 -2177.41860 -2170.97486     0.05891     0.02061     0.07946
  Local  -61734.45439 50959.81311-61390.32021   -81.35272    97.83293  -173.87787
  n-local  2964.12760  2972.24260  2983.05340     0.55970    -0.01431     0.78860
  augment  -398.09235  -385.38289  -397.81987    -0.05547    -0.00386    -0.09521
  Kinetic  6765.84043  6817.92220  6608.48107    -2.26573    -0.61111    -3.09262
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.4954363    -18.8173028    -50.4541213      0.0738837     -0.0664089      0.0263720
  in kB       -2.4375908     -8.3467228    -22.3797518      0.0327723     -0.0294568      0.0116977
  external PRESSURE =     -11.0546885 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.211E-01 0.273E+02 0.177E+01   0.196E-01 -.272E+02 -.182E+01   0.174E-02 -.368E-01 0.766E-01   0.312E-04 0.285E-03 0.694E-04
   -.165E-01 -.163E+02 0.173E+01   0.161E-01 0.162E+02 -.168E+01   0.132E-02 0.608E-01 -.748E-01   0.888E-05 -.394E-03 -.218E-03
   -.236E-01 0.272E+02 0.164E+01   0.202E-01 -.271E+02 -.160E+01   0.359E-02 -.512E-01 -.740E-01   0.427E-04 0.215E-03 -.118E-03
   -.954E-02 -.166E+02 0.817E+00   0.730E-02 0.165E+02 -.854E+00   0.295E-02 0.559E-01 0.706E-01   0.732E-04 -.409E-03 -.345E-04
   0.114E+01 -.150E+03 -.379E+02   -.111E+01 0.149E+03 0.392E+02   -.330E-01 0.140E+01 -.119E+01   0.412E-03 -.314E-03 -.643E-03
   0.188E+01 0.166E+03 0.618E+02   -.186E+01 -.164E+03 -.630E+02   -.215E-01 -.139E+01 0.114E+01   0.679E-04 -.555E-03 0.528E-03
   0.213E+01 -.144E+03 0.654E+02   -.210E+01 0.142E+03 -.667E+02   -.223E-01 0.133E+01 0.123E+01   -.107E-02 -.449E-03 0.865E-04
   0.240E+01 0.169E+03 -.483E+02   -.236E+01 -.168E+03 0.495E+02   -.384E-01 -.135E+01 -.123E+01   0.106E-03 -.843E-03 -.303E-03
   0.548E-01 0.108E+03 0.676E+01   -.252E-01 -.109E+03 -.736E+01   -.330E-01 0.331E+00 0.602E+00   0.285E-03 0.309E-05 0.629E-04
   -.135E-01 -.101E+03 0.365E+01   0.364E-01 0.101E+03 -.308E+01   -.277E-01 -.323E+00 -.574E+00   0.137E-03 0.807E-03 -.604E-04
   0.110E+00 0.107E+03 0.205E+01   -.698E-01 -.107E+03 -.150E+01   -.372E-01 0.285E+00 -.571E+00   -.754E-03 0.606E-03 -.259E-03
   0.179E+00 -.103E+03 0.474E+01   -.136E+00 0.104E+03 -.528E+01   -.542E-01 -.295E+00 0.561E+00   -.287E-03 0.521E-03 0.544E-04
   -.400E-01 -.590E+02 0.330E+01   0.364E-01 0.589E+02 -.329E+01   0.633E-02 0.429E-01 0.319E-01   0.101E-03 -.337E-03 0.360E-03
   -.428E-01 0.712E+02 0.252E+01   0.306E-01 -.712E+02 -.251E+01   0.116E-01 0.595E-02 -.549E-01   0.173E-03 0.411E-03 -.338E-03
   -.364E-01 -.575E+02 0.346E+01   0.286E-01 0.574E+02 -.349E+01   0.968E-02 0.317E-01 -.282E-01   -.145E-03 -.384E-03 0.386E-04
   -.224E-01 0.720E+02 0.103E+01   0.207E-01 -.719E+02 -.101E+01   0.319E-02 -.169E-01 0.236E-01   0.835E-04 0.477E-03 0.974E-04
   -.279E-01 0.272E+02 -.836E+00   0.259E-01 -.272E+02 0.793E+00   0.131E-02 -.609E-01 0.703E-01   0.348E-04 0.466E-03 0.137E-03
   -.257E-01 -.145E+02 0.245E+00   0.243E-01 0.144E+02 -.203E+00   0.241E-02 0.532E-01 -.666E-01   0.378E-04 -.211E-03 -.578E-04
   -.364E-02 0.274E+02 -.147E+01   0.453E-02 -.273E+02 0.150E+01   0.209E-03 -.609E-01 -.659E-01   -.231E-04 0.500E-03 0.109E-03
   -.251E-01 -.148E+02 0.118E+01   0.233E-01 0.147E+02 -.123E+01   0.284E-02 0.584E-01 0.753E-01   0.389E-05 -.126E-03 0.586E-04
   0.258E+00 -.132E+03 -.579E+02   -.250E+00 0.131E+03 0.591E+02   -.535E-02 0.133E+01 -.121E+01   0.302E-03 0.502E-03 -.259E-03
   0.212E+01 0.151E+03 0.524E+02   -.204E+01 -.149E+03 -.536E+02   -.831E-01 -.136E+01 0.122E+01   0.285E-03 0.114E-02 -.557E-03
   0.134E+01 -.141E+03 0.400E+02   -.132E+01 0.140E+03 -.413E+02   -.218E-01 0.138E+01 0.127E+01   0.481E-04 -.301E-03 0.119E-03
   0.235E+01 0.153E+03 -.471E+02   -.233E+01 -.151E+03 0.484E+02   -.261E-01 -.133E+01 -.124E+01   -.944E-03 0.102E-02 -.230E-03
   -.184E-01 0.105E+03 -.257E+00   0.375E-01 -.105E+03 -.320E+00   -.179E-01 0.289E+00 0.588E+00   0.174E-03 0.390E-03 -.245E-03
   -.257E+00 -.896E+02 -.917E+00   0.271E+00 0.899E+02 0.150E+01   -.233E-01 -.299E+00 -.597E+00   0.255E-03 -.542E-03 -.676E-03
   0.199E+00 0.107E+03 -.594E+01   -.161E+00 -.107E+03 0.649E+01   -.423E-01 0.309E+00 -.563E+00   -.285E-03 0.568E-03 -.153E-03
   -.514E-01 -.918E+02 0.634E+01   0.731E-01 0.921E+02 -.688E+01   -.213E-01 -.279E+00 0.563E+00   -.594E-03 -.247E-03 -.319E-03
   -.475E-01 -.556E+02 -.170E+01   0.415E-01 0.555E+02 0.170E+01   0.873E-02 0.140E-02 0.553E-01   0.111E-03 -.728E-03 0.146E-03
   -.308E-01 0.686E+02 0.286E+00   0.368E-01 -.685E+02 -.293E+00   0.198E-03 -.169E-01 -.386E-01   0.631E-04 0.621E-03 -.371E-03
   -.328E-01 -.567E+02 -.260E+01   0.296E-01 0.567E+02 0.259E+01   0.557E-02 0.238E-01 -.280E-01   0.781E-04 -.615E-03 -.116E-03
   -.449E-01 0.689E+02 0.107E+01   0.311E-01 -.688E+02 -.106E+01   0.140E-01 -.135E-01 0.343E-01   -.262E-03 0.564E-03 -.218E-03
   -.105E-01 0.277E+02 -.104E+01   0.109E-01 -.277E+02 0.996E+00   0.378E-03 -.551E-01 0.794E-01   0.549E-05 0.359E-03 0.124E-03
   -.145E-01 -.159E+02 -.187E+01   0.139E-01 0.159E+02 0.191E+01   0.133E-02 0.609E-01 -.736E-01   0.117E-04 -.324E-03 -.525E-04
   -.125E-01 0.277E+02 -.817E-01   0.107E-01 -.277E+02 0.119E+00   0.161E-02 -.475E-01 -.766E-01   0.363E-04 0.225E-03 0.129E-04
   -.106E-01 -.154E+02 -.209E+01   0.972E-02 0.153E+02 0.205E+01   0.160E-02 0.513E-01 0.778E-01   0.700E-05 -.308E-03 0.370E-04
   0.180E+01 -.160E+03 -.608E+02   -.178E+01 0.158E+03 0.620E+02   -.203E-01 0.133E+01 -.123E+01   0.901E-04 0.145E-02 -.262E-03
   0.182E+01 0.163E+03 0.435E+02   -.181E+01 -.162E+03 -.447E+02   0.434E-02 -.135E+01 0.126E+01   0.305E-03 -.879E-03 0.103E-02
   0.233E+01 -.163E+03 0.506E+02   -.231E+01 0.162E+03 -.519E+02   -.237E-01 0.135E+01 0.125E+01   -.320E-03 0.119E-02 0.904E-03
   0.221E+01 0.160E+03 -.609E+02   -.219E+01 -.159E+03 0.622E+02   -.170E-01 -.139E+01 -.127E+01   -.586E-04 -.143E-03 -.476E-03
   0.123E+00 0.112E+03 -.626E+00   -.978E-01 -.112E+03 0.701E-01   -.334E-01 0.299E+00 0.574E+00   -.243E-05 0.761E-03 0.685E-03
   0.375E-01 -.996E+02 -.847E+01   -.139E-01 0.999E+02 0.903E+01   -.374E-01 -.266E+00 -.580E+00   -.619E-05 0.107E-03 0.197E-03
   0.438E-01 0.113E+03 -.227E+01   -.366E-01 -.113E+03 0.281E+01   0.105E-02 0.280E+00 -.569E+00   -.130E-03 0.649E-03 0.546E-03
   -.229E-01 -.962E+02 -.505E+01   0.369E-01 0.966E+02 0.448E+01   -.125E-01 -.317E+00 0.590E+00   -.106E-03 -.347E-03 0.268E-04
   0.138E-01 -.609E+02 -.240E+01   -.119E-01 0.609E+02 0.241E+01   0.340E-02 0.158E-02 0.575E-01   -.572E-05 -.597E-03 0.168E-03
   -.131E-01 0.713E+02 -.206E+01   0.114E-01 -.712E+02 0.204E+01   0.541E-02 -.350E-01 -.271E-01   0.288E-04 0.107E-02 0.483E-05
   0.722E-02 -.616E+02 -.238E+00   -.155E-01 0.616E+02 0.214E+00   0.928E-02 0.365E-01 -.343E-01   -.928E-04 -.552E-03 -.681E-04
   0.486E-02 0.705E+02 -.271E+01   -.123E-01 -.704E+02 0.274E+01   0.835E-02 -.518E-01 0.303E-01   -.378E-04 0.996E-03 0.178E-03
   0.189E-01 0.273E+02 0.179E+01   -.192E-01 -.273E+02 -.182E+01   0.173E-02 -.492E-01 0.617E-01   -.227E-04 0.151E-03 -.163E-03
   0.160E-01 -.163E+02 0.170E+01   -.174E-01 0.162E+02 -.167E+01   0.250E-02 0.586E-01 -.639E-01   -.950E-05 -.370E-03 -.977E-04
   0.223E-01 0.271E+02 0.165E+01   -.201E-01 -.271E+02 -.160E+01   -.442E-03 -.490E-01 -.780E-01   -.327E-04 0.271E-03 -.774E-04
   0.111E-01 -.166E+02 0.819E+00   -.922E-02 0.165E+02 -.859E+00   0.269E-03 0.587E-01 0.699E-01   -.690E-04 -.384E-03 -.872E-04
   0.408E+01 -.150E+03 -.365E+02   -.406E+01 0.148E+03 0.379E+02   -.202E-01 0.140E+01 -.136E+01   -.467E-03 -.153E-02 0.438E-03
   0.314E+01 0.165E+03 0.598E+02   -.315E+01 -.164E+03 -.612E+02   0.443E-02 -.134E+01 0.133E+01   -.142E-03 0.103E-03 -.131E-02
   0.252E+01 -.140E+03 0.660E+02   -.256E+01 0.139E+03 -.673E+02   0.301E-01 0.142E+01 0.128E+01   0.109E-02 -.177E-02 -.983E-03
   0.285E+01 0.168E+03 -.478E+02   -.284E+01 -.167E+03 0.491E+02   -.175E-01 -.140E+01 -.127E+01   0.185E-03 -.639E-03 -.360E-03
   0.517E+00 0.109E+03 0.708E+01   -.507E+00 -.110E+03 -.758E+01   -.222E-02 0.233E+00 0.509E+00   -.272E-03 0.119E-02 -.631E-03
   0.505E+00 -.101E+03 0.350E+01   -.488E+00 0.101E+03 -.298E+01   -.204E-01 -.262E+00 -.527E+00   -.147E-03 -.361E-03 -.326E-03
   0.616E+00 0.106E+03 0.237E+01   -.582E+00 -.106E+03 -.176E+01   -.219E-01 0.295E+00 -.631E+00   0.797E-03 0.827E-03 -.159E-03
   0.440E+00 -.103E+03 0.472E+01   -.420E+00 0.103E+03 -.527E+01   -.257E-01 -.291E+00 0.565E+00   0.292E-03 0.325E-03 -.130E-03
   0.847E-01 -.590E+02 0.331E+01   -.946E-01 0.590E+02 -.328E+01   0.991E-02 0.524E-01 0.155E-01   -.891E-04 -.715E-03 0.762E-05
   -.104E-02 0.714E+02 0.236E+01   -.188E-01 -.713E+02 -.240E+01   0.157E-01 -.385E-01 -.129E-01   -.121E-03 0.593E-03 -.122E-03
   0.798E-01 -.573E+02 0.355E+01   -.888E-01 0.573E+02 -.355E+01   0.781E-02 0.268E-01 -.423E-01   0.134E-03 -.595E-03 -.483E-04
   0.775E-01 0.720E+02 0.102E+01   -.811E-01 -.719E+02 -.999E+00   0.547E-02 -.287E-01 0.252E-01   -.934E-04 0.523E-03 0.313E-04
   0.265E-01 0.272E+02 -.822E+00   -.277E-01 -.271E+02 0.790E+00   0.141E-02 -.575E-01 0.654E-01   -.367E-04 0.619E-03 0.168E-03
   0.268E-01 -.145E+02 0.233E+00   -.258E-01 0.145E+02 -.205E+00   0.115E-02 0.597E-01 -.583E-01   -.314E-04 -.916E-04 0.350E-04
   0.661E-02 0.273E+02 -.146E+01   -.617E-02 -.273E+02 0.151E+01   0.821E-03 -.562E-01 -.689E-01   0.296E-04 0.544E-03 0.111E-03
   0.251E-01 -.147E+02 0.118E+01   -.250E-01 0.147E+02 -.123E+01   0.107E-02 0.583E-01 0.799E-01   -.469E-05 -.236E-03 0.452E-04
   0.452E+01 -.135E+03 -.573E+02   -.455E+01 0.134E+03 0.586E+02   0.329E-01 0.135E+01 -.131E+01   -.231E-03 -.147E-02 0.133E-02
   0.344E+01 0.151E+03 0.513E+02   -.345E+01 -.150E+03 -.526E+02   -.403E-02 -.141E+01 0.133E+01   -.266E-03 0.975E-03 0.266E-03
   0.403E+01 -.137E+03 0.389E+02   -.400E+01 0.136E+03 -.403E+02   -.357E-01 0.142E+01 0.129E+01   -.175E-03 -.109E-03 0.603E-03
   0.256E+01 0.152E+03 -.479E+02   -.259E+01 -.150E+03 0.492E+02   0.364E-01 -.146E+01 -.126E+01   0.109E-02 0.138E-02 0.360E-03
   0.593E+00 0.105E+03 -.226E+00   -.561E+00 -.106E+03 -.316E+00   -.313E-01 0.286E+00 0.564E+00   -.203E-03 0.618E-03 -.177E-03
   0.707E+00 -.905E+02 -.120E+01   -.688E+00 0.908E+02 0.174E+01   -.210E-01 -.264E+00 -.556E+00   -.180E-03 -.876E-03 0.337E-03
   0.396E+00 0.106E+03 -.568E+01   -.381E+00 -.106E+03 0.627E+01   -.144E-01 0.334E+00 -.601E+00   0.330E-03 0.741E-03 -.163E-03
   0.585E+00 -.908E+02 0.619E+01   -.552E+00 0.911E+02 -.676E+01   -.426E-01 -.293E+00 0.580E+00   0.528E-03 -.452E-03 -.274E-03
   0.805E-01 -.558E+02 -.157E+01   -.955E-01 0.557E+02 0.160E+01   0.133E-01 0.342E-01 0.265E-01   -.829E-04 -.542E-03 0.637E-04
   0.101E+00 0.686E+02 0.290E+00   -.107E+00 -.685E+02 -.317E+00   0.542E-02 -.222E-01 -.256E-01   -.841E-04 0.856E-03 -.238E-03
   0.102E+00 -.567E+02 -.260E+01   -.108E+00 0.566E+02 0.258E+01   0.911E-02 0.410E-01 -.297E-01   -.775E-04 -.612E-03 -.622E-04
   0.151E-02 0.687E+02 0.951E+00   -.222E-01 -.686E+02 -.968E+00   0.142E-01 0.223E-01 0.717E-01   0.318E-03 0.781E-03 -.133E-03
   0.139E-01 0.277E+02 -.103E+01   -.132E-01 -.277E+02 0.999E+00   0.956E-03 -.568E-01 0.760E-01   0.565E-05 0.321E-03 0.984E-04
   0.166E-01 -.159E+02 -.187E+01   -.166E-01 0.159E+02 0.190E+01   0.139E-02 0.600E-01 -.715E-01   0.919E-06 -.408E-03 -.672E-04
   0.108E-01 0.277E+02 -.820E-01   -.117E-01 -.277E+02 0.123E+00   0.121E-02 -.473E-01 -.769E-01   -.347E-04 0.308E-03 -.845E-05
   0.117E-01 -.153E+02 -.210E+01   -.115E-01 0.153E+02 0.205E+01   0.122E-02 0.563E-01 0.792E-01   -.643E-05 -.319E-03 0.750E-04
   0.279E+01 -.160E+03 -.604E+02   -.282E+01 0.159E+03 0.617E+02   0.717E-02 0.139E+01 -.127E+01   0.162E-03 0.793E-03 -.220E-03
   0.319E+01 0.164E+03 0.435E+02   -.320E+01 -.163E+03 -.448E+02   0.931E-02 -.141E+01 0.130E+01   -.356E-03 0.542E-03 0.448E-03
   0.286E+01 -.162E+03 0.506E+02   -.283E+01 0.161E+03 -.520E+02   -.223E-01 0.142E+01 0.128E+01   0.371E-03 0.109E-02 0.502E-03
   0.342E+01 0.159E+03 -.612E+02   -.337E+01 -.157E+03 0.625E+02   -.541E-01 -.146E+01 -.127E+01   -.792E-05 0.320E-04 -.241E-03
   0.510E+00 0.112E+03 -.594E+00   -.470E+00 -.113E+03 0.512E-01   -.395E-01 0.289E+00 0.567E+00   0.618E-04 0.702E-03 0.210E-03
   0.537E+00 -.999E+02 -.837E+01   -.493E+00 0.100E+03 0.893E+01   -.474E-01 -.273E+00 -.580E+00   0.962E-04 0.171E-03 0.336E-03
   0.377E+00 0.113E+03 -.222E+01   -.359E+00 -.113E+03 0.277E+01   -.163E-01 0.289E+00 -.564E+00   0.123E-03 0.496E-03 0.527E-03
   0.417E+00 -.957E+02 -.523E+01   -.410E+00 0.960E+02 0.467E+01   -.696E-02 -.312E+00 0.568E+00   0.478E-04 -.250E-03 0.713E-04
   0.646E-01 -.609E+02 -.240E+01   -.762E-01 0.609E+02 0.241E+01   0.100E-01 -.161E-02 0.581E-01   0.661E-04 -.620E-03 0.135E-03
   0.594E-01 0.714E+02 -.209E+01   -.749E-01 -.713E+02 0.207E+01   0.130E-01 -.414E-01 -.210E-01   0.187E-04 0.945E-03 0.138E-03
   0.353E-01 -.616E+02 -.189E+00   -.452E-01 0.615E+02 0.173E+00   0.106E-01 0.371E-01 -.436E-01   0.693E-04 -.564E-03 -.796E-04
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   -.353E+02 -.856E+02 0.328E+02   0.429E+02 0.849E+02 -.266E+02   -.752E+01 0.694E+00 -.610E+01   -.172E-02 -.379E-03 -.103E-01
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   0.360E+02 -.103E+03 0.109E+03   -.371E+02 0.106E+03 -.110E+03   0.111E+01 -.295E+01 0.166E+01   -.219E-02 0.491E-02 -.324E-02
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 -----------------------------------------------------------------------------------------------
   0.458E+03 -.462E+00 -.163E+01   -.284E-13 0.199E-12 0.568E-13   -.458E+03 0.663E+00 0.171E+01   0.713E-02 -.144E-01 0.181E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.000771      0.000082      0.024002
      0.00000     12.39458      3.05075         0.001404      0.013200     -0.025666
      1.93346     10.46111      5.78509         0.000611     -0.012307     -0.035516
      1.93346     12.39458      1.68358         0.001242      0.017295      0.032176
      0.03391     18.24319      4.40495         0.002204     -0.016206      0.028640
      0.03095      4.61416      3.06833         0.000657      0.017000     -0.026946
      1.96689     18.24578      5.79613         0.003641     -0.025117     -0.035951
      1.96235      4.60589      1.67399         0.003815      0.031890      0.028615
      0.00028      6.59407      4.40669        -0.002676      0.011479      0.001567
      0.00454     16.26473      3.06283        -0.004224     -0.006180     -0.001471
      1.93407      6.59196      5.79846         0.002807     -0.019445     -0.020912
      1.93804     16.26539      1.66910        -0.010958      0.010434      0.018126
      0.00000     14.32804      4.41792         0.003338     -0.026781      0.036661
      0.00000      8.52765      3.05075         0.000106      0.060287     -0.044911
      1.93346     14.32804      5.78509         0.002203     -0.041855     -0.050683
      1.93346      8.52765      1.68358         0.002046      0.045699      0.050274
      0.00000     10.46111      9.88659        -0.000151     -0.013673      0.027474
      0.00000     12.39458      8.51942         0.001452      0.011622     -0.025066
      1.93346     10.46111     11.25376         0.001532     -0.016580     -0.028946
      1.93346     12.39458      7.15225         0.001493      0.016016      0.032850
      0.03019     18.23571      9.87991         0.003005     -0.015710      0.026092
      0.03606      4.61463      8.52673         0.001908      0.016320     -0.028171
      1.96369     18.24143     11.26744        -0.003872     -0.010655     -0.015003
      1.97162      4.61342      7.14150        -0.003076      0.019136      0.024686
      0.00467      6.59096      9.87193         0.001807     -0.009905      0.010206
      0.00484     16.26227      8.53265        -0.008176      0.005508     -0.011920
      1.93754      6.59016     11.26671        -0.004294     -0.011250     -0.017417
      1.93740     16.26508      7.13854         0.000182      0.016662      0.015609
      0.00000     14.32804      9.88659         0.003326     -0.054797      0.051592
      0.00000      8.52765      8.51942         0.006708      0.041610     -0.046207
      1.93346     14.32804     11.25376         0.002888     -0.050574     -0.045122
      1.93346      8.52765      7.15225         0.000389      0.056714      0.051654
      0.00000     10.46111     15.35526         0.001312     -0.012416      0.037275
      0.00000     12.39458     13.98809         0.001126      0.016440     -0.032680
      1.93346     10.46111      0.31642         0.000205     -0.006820     -0.039481
      1.93346     12.39458     12.62092         0.001157      0.012382      0.038022
      0.03602     18.24115     15.34787         0.001342     -0.021166      0.041622
      0.03347      4.61735     13.99237         0.013067      0.009683     -0.015540
      1.97224     18.24562      0.32843        -0.001160     -0.030150     -0.038451
      1.97025      4.61028     12.60673        -0.004914      0.008243      0.025190
      0.00505      6.59074     15.34337        -0.007736     -0.009321      0.018094
      0.00667     16.26366     14.00330        -0.013486      0.012194     -0.013663
      1.93649      6.58832      0.33393         0.008617     -0.012344     -0.023418
      1.93860     16.26327     12.60841         0.001796      0.006838      0.018600
      0.00000     14.32804     15.35526         0.005768     -0.053012      0.065289
      0.00000      8.52765     13.98809         0.004184      0.041115     -0.042471
      1.93346     14.32804      0.31642         0.001385     -0.034077     -0.059912
      1.93346      8.52765     12.62092         0.001368      0.030691      0.058265
      3.86693     10.46111      4.41792         0.001865     -0.003662      0.034544
      3.86693     12.39458      3.05075         0.001561      0.013867     -0.034251
      5.80039     10.46111      5.78509         0.002187     -0.009091     -0.029115
      5.80039     12.39458      1.68358         0.002505      0.015596      0.029679
      3.90055     18.24677      4.40648        -0.004427     -0.005491      0.010774
      3.89703      4.60371      3.06139        -0.003765      0.028791     -0.038656
      5.83326     18.23725      5.79527        -0.001422      0.017544     -0.011019
      5.83346      4.61092      1.67379        -0.006056      0.001610      0.019956
      3.86441      6.58880      4.40248         0.008081     -0.028201      0.005686
      3.86945     16.26504      3.06372        -0.002764      0.029598     -0.011832
      5.79778      6.59677      5.79602         0.012868     -0.017647     -0.024425
      5.80342     16.26311      1.67174        -0.005707      0.016475      0.011909
      3.86693     14.32804      4.41792         0.000365     -0.024941      0.048016
      3.86693      8.52765      3.05075        -0.003758      0.038423     -0.054914
      5.80039     14.32804      5.78509        -0.000566     -0.046148     -0.045826
      5.80039      8.52765      1.68358         0.002237      0.040573      0.044770
      3.86693     10.46111      9.88659         0.000699     -0.014617      0.032683
      3.86693     12.39458      8.51942         0.002568      0.013854     -0.030755
      5.80039     10.46111     11.25376         0.001736     -0.012713     -0.023635
      5.80039     12.39458      7.15225         0.001669      0.014485      0.027391
      3.89738     18.24503      9.88237        -0.001988     -0.017718      0.014110
      3.90239      4.61341      8.53189        -0.007281      0.004884     -0.019389
      5.83243     18.23803     11.27044        -0.003941      0.001486     -0.025878
      5.83161      4.62365      7.14121         0.002774     -0.006179      0.013401
      3.86911      6.59168      9.87218         0.000705     -0.014620      0.021864
      3.86921     16.26673      8.53532        -0.001475      0.013632     -0.015245
      5.80326      6.59586     11.26218         0.001133     -0.007794     -0.015097
      5.80370     16.26227      7.14211        -0.008590      0.012295      0.004806
      3.86693     14.32804      9.88659        -0.001357     -0.035373      0.051876
      3.86693      8.52765      8.51942        -0.000793      0.045301     -0.053671
      5.80039     14.32804     11.25376         0.003059     -0.044174     -0.040940
      5.80039      8.52765      7.15225        -0.005765      0.076392      0.054340
      3.86693     10.46111     15.35526         0.002144     -0.013110      0.039366
      3.86693     12.39458     13.98809         0.001865      0.016741     -0.034621
      5.80039     10.46111      0.31642         0.000739     -0.005332     -0.036877
      5.80039     12.39458     12.62092         0.001850      0.011244      0.034521
      3.90371     18.24276     15.34265        -0.015927     -0.011162      0.032525
      3.90310      4.61374     13.99533        -0.002031      0.009792     -0.014647
      5.83484     18.24099      0.32936        -0.000521     -0.013268     -0.037968
      5.83552      4.62202     12.60403        -0.002100     -0.010771      0.021298
      3.86928      6.59003     15.34271         0.001311     -0.012468      0.023909
      3.87098     16.26317     14.00343        -0.003001      0.012913     -0.021789
      5.80342      6.59004      0.33003         0.002855     -0.011676     -0.012344
      5.80511     16.26105     12.61293        -0.000073      0.013765      0.006767
      3.86693     14.32804     15.35526        -0.001001     -0.054763      0.069773
      3.86693      8.52765     13.98809        -0.002026      0.038398     -0.044512
      5.80039     14.32804      0.31642         0.001212     -0.036114     -0.059978
      5.80039      8.52765     12.62092         0.002167      0.047245      0.059950
      7.35182     24.92768      8.60712         0.013815      0.039600      0.007186
      0.10742      3.33267      4.16989         0.015157      0.003196     -0.002847
      2.03831      3.31371      0.58496         0.015795     -0.003585     -0.004844
      0.11845      3.31576      9.60754        -0.011580     -0.010273      0.006115
      2.05539      3.31179      6.06425        -0.010144     -0.006756     -0.032549
      0.10875      3.31304     15.06833         0.021789      0.008001      0.002171
      2.05168      3.30838     11.52868         0.026709      0.001960      0.016202
      3.97936      3.29864      4.13537        -0.003526     -0.013348      0.025855
      5.91782      3.31424      0.58868         0.035381     -0.000979      0.027134
      3.98584      3.30622      9.60389         0.017173      0.004215     -0.009257
      5.90668      3.33119      6.04974         0.002899     -0.011066      0.023033
      3.98835      3.31100     15.07391         0.002087      0.002907     -0.003292
      5.92167      3.32318     11.52126         0.019785     -0.009023      0.037034
      0.10976     19.53496      3.31480         0.022372     -0.010597      0.015309
      2.04638     19.54332      6.87841         0.003482      0.003118      0.004285
      0.10630     19.53515      8.79946         0.005063      0.010261     -0.012255
      2.03990     19.54090     12.34899         0.021520     -0.008121     -0.015561
      0.11054     19.54097     14.26769         0.011623      0.008229     -0.000205
      2.05314     19.54600      1.40731         0.022117      0.004667     -0.003662
      3.98408     19.55525      3.33461         0.007080     -0.017480      0.003511
      5.90614     19.53544      6.88124         0.000578     -0.001490     -0.008539
      3.97690     19.55139      8.80880        -0.002845     -0.007729     -0.016351
      5.91720     19.54234     12.34736         0.018536     -0.004471     -0.029402
      3.97978     19.54197     14.26089         0.014915      0.004724      0.002708
      5.91311     19.54165      1.40983         0.028824     -0.001071     -0.027860
      7.08746      3.28848      4.83459        -0.003930     -0.065859     -0.026945
      1.28422      3.25636     -0.07340        -0.003750     -0.041843     -0.008597
      7.09640      3.24896     10.26363         0.002936     -0.014677     -0.002245
      1.30211      3.25346      5.40368        -0.029044     -0.034944      0.010971
      7.08914      3.24837     15.72587        -0.011882     -0.027822      0.013290
      1.29802      3.24144     10.87264        -0.034649     -0.020939     -0.022273
      3.22421      3.21691      4.78998         0.011781      0.020685     -0.012287
      5.16510      3.24390     -0.06832        -0.041417     -0.013856     -0.014130
      3.22949      3.22706     10.25541        -0.015466     -0.001342      0.014727
      5.14643      3.25382      5.39907         0.024292     -0.010672      0.002456
      3.23127      3.23588     15.72529        -0.020477     -0.011052      0.004903
      5.16287      3.24325     10.87293        -0.028014     -0.008181     -0.029422
      7.08976     19.59045      2.65456        -0.012442      0.045174      0.001346
      1.28909     19.60718      7.53070        -0.026442      0.038377      0.019390
      7.08259     19.59963      8.14606        -0.002785      0.026883     -0.012369
      1.28179     19.60861     13.00086        -0.009969      0.022619      0.020736
      7.08613     19.60749     13.61577        -0.011116      0.023236     -0.021713
      1.29935     19.60910      2.06430        -0.044991      0.028020      0.015941
      3.22824     19.63604      2.68198        -0.002246     -0.015592      0.000953
      5.14479     19.60394      7.52994         0.015589      0.018784      0.005872
      3.21747     19.63121      8.15971         0.015835     -0.004323      0.004486
      5.15807     19.61924     12.99624        -0.026721      0.007104      0.024044
      3.22079     19.61319     13.61005        -0.013864      0.008685     -0.008263
      5.15594     19.61907      2.06097        -0.019215      0.006206      0.024287
      6.83551     27.00400     10.46237         0.017195      0.030268     -0.017910
      5.42937     26.25964     11.27012        -0.038707      0.011988     -0.016534
      7.06054     26.06079     11.96016        -0.000658      0.019950      0.017037
      6.89435     23.60739     11.86978        -0.011554     -0.023215      0.005843
      5.25368     23.68334     11.17557        -0.035044     -0.009939     -0.015751
      6.54921     22.81657     10.30802         0.016483     -0.050148     -0.025479
      6.51620     27.14586      7.05751         0.028000      0.036076      0.029868
      6.36159     26.33262      5.47735        -0.011020      0.017389      0.017815
      4.94538     26.46848      6.55118        -0.030437      0.003355      0.025127
      4.77565     23.86736      6.45987        -0.026284     -0.002144      0.026738
      6.20162     23.89558      5.39069        -0.016823     -0.017742      0.022376
      6.24476     22.95865      6.90718         0.017454     -0.039838      0.024973
      0.48519     26.14691      8.57425        -0.019928     -0.020053      0.003435
      0.30152     23.60448      8.48329         0.005787     -0.008231      0.002947
      6.70734     24.91526     10.21871         0.022234     -0.007547     -0.064491
      6.41772     25.04425      7.14996         0.042365     -0.002899      0.099100
      6.49486     26.11437     11.00963         0.016653     -0.042653     -0.052616
      6.33038     23.70112     10.92079         0.017739      0.056817     -0.023606
      6.03988     26.30389      6.53760         0.001008     -0.010615     -0.033298
      5.88249     23.89068      6.45243        -0.005035      0.003556     -0.048232
 -----------------------------------------------------------------------------------
    total drift:                               -0.074391      0.186480      0.095946


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7619066297 eV

  energy  without entropy=     -902.8519783696  energy(sigma->0) =     -902.79193054
 
 d Force = 0.2363909E-03[-0.573E-04, 0.530E-03]  d Energy = 0.2329407E-03 0.345E-05
 d Force = 0.1128636E+01[ 0.114E+01, 0.112E+01]  d Ewald  = 0.1128634E+01 0.179E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  120(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1387775E-02  (-0.8072110E-01)
 number of electron     595.9999923 magnetization 
 augmentation part       -4.7223237 magnetization 

  free energy =  -0.902763295486E+03  energy without entropy=  -0.902852700062E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  120(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1450144E-02  (-0.1684290E-02)
 number of electron     595.9999923 magnetization 
 augmentation part       -4.7238990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0999
  1.0999

  free energy =  -0.902764745630E+03  energy without entropy=  -0.902856275054E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  120(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.9401709E-05  (-0.6283307E-04)
 number of electron     595.9999923 magnetization 
 augmentation part       -4.7253280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0859
  1.4544  0.7174

  free energy =  -0.902764736228E+03  energy without entropy=  -0.902851813198E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  120(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.4574304E-04  (-0.5970617E-04)
 number of electron     595.9999923 magnetization 
 augmentation part       -4.7217232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2304
  2.3467  0.9943  0.3502

  free energy =  -0.902764781971E+03  energy without entropy=  -0.902858519275E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  120(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1289797E-03  (-0.2240621E-04)
 number of electron     595.9999923 magnetization 
 augmentation part       -4.7231436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1986
  2.4265  1.0071  1.0071  0.3535

  free energy =  -0.902764652991E+03  energy without entropy=  -0.902854909169E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  120(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.7806775E-05  (-0.7502956E-05)
 number of electron     595.9999923 magnetization 
 augmentation part       -4.7231436 magnetization 

  free energy =  -0.902764660798E+03  energy without entropy=  -0.902854724876E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6456       2 -87.6465       3 -87.6473       4 -87.6482       5 -88.0230
       6 -88.0208       7 -88.0235       8 -88.0281       9 -87.6288      10 -87.6305
      11 -87.6320      12 -87.6305      13 -87.6548      14 -87.6527      15 -87.6550
      16 -87.6553      17 -87.6486      18 -87.6474      19 -87.6492      20 -87.6478
      21 -88.0166      22 -88.0256      23 -88.0190      24 -88.0224      25 -87.6323
      26 -87.6289      27 -87.6334      28 -87.6322      29 -87.6554      30 -87.6566
      31 -87.6565      32 -87.6556      33 -87.6482      34 -87.6481      35 -87.6489
      36 -87.6485      37 -88.0234      38 -88.0228      39 -88.0233      40 -88.0273
      41 -87.6331      42 -87.6313      43 -87.6338      44 -87.6305      45 -87.6544
      46 -87.6579      47 -87.6555      48 -87.6585      49 -87.6494      50 -87.6494
      51 -87.6454      52 -87.6477      53 -88.0275      54 -88.0335      55 -88.0247
      56 -88.0273      57 -87.6388      58 -87.6331      59 -87.6310      60 -87.6321
      61 -87.6580      62 -87.6583      63 -87.6543      64 -87.6566      65 -87.6501
      66 -87.6495      67 -87.6478      68 -87.6459      69 -88.0260      70 -88.0296
      71 -88.0225      72 -88.0289      73 -87.6324      74 -87.6349      75 -87.6297
      76 -87.6310      77 -87.6584      78 -87.6583      79 -87.6580      80 -87.6541
      81 -87.6493      82 -87.6491      83 -87.6482      84 -87.6476      85 -88.0272
      86 -88.0320      87 -88.0290      88 -88.0243      89 -87.6359      90 -87.6306
      91 -87.6332      92 -87.6304      93 -87.6555      94 -87.6594      95 -87.6566
      96 -87.6574      97 -86.2297      98 -74.7975      99 -74.8187     100 -74.8220
     101 -74.8100     102 -74.8251     103 -74.8275     104 -74.8331     105 -74.8247
     106 -74.8357     107 -74.8431     108 -74.8374     109 -74.8360     110 -74.8137
     111 -74.8156     112 -74.8101     113 -74.8190     114 -74.8260     115 -74.8215
     116 -74.8290     117 -74.8279     118 -74.8240     119 -74.8311     120 -74.8271
     121 -74.8469     122 -38.1305     123 -38.1936     124 -38.1924     125 -38.1824
     126 -38.2126     127 -38.2160     128 -38.2205     129 -38.2083     130 -38.2276
     131 -38.2088     132 -38.2320     133 -38.2216     134 -38.1707     135 -38.2083
     136 -38.1941     137 -38.1949     138 -38.2045     139 -38.2000     140 -38.2196
     141 -38.2145     142 -38.2170     143 -38.2121     144 -38.2038     145 -38.2267
     146 -34.9962     147 -34.6936     148 -34.7293     149 -34.7291     150 -34.6871
     151 -34.9804     152 -34.9712     153 -34.7291     154 -34.6761     155 -34.6777
     156 -34.7266     157 -34.9557     158 -33.4255     159 -33.4278     160 -66.0340
     161 -66.0242     162 -52.1110     163 -52.1025     164 -52.0911     165 -52.0843
 
 
 
 E-fermi :   2.2479     XC(G=0):  -6.8060     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5183      2.00000
      2     -19.5126      2.00000
      3     -19.4908      2.00000
      4     -19.4861      2.00000
      5     -19.4855      2.00000
      6     -19.4765      2.00000
      7     -19.0317      2.00000
      8     -19.0306      2.00000
      9     -19.0294      2.00000
     10     -19.0262      2.00000
     11     -19.0250      2.00000
     12     -19.0243      2.00000
     13     -19.0208      2.00000
     14     -19.0183      2.00000
     15     -19.0162      2.00000
     16     -19.0149      2.00000
     17     -19.0132      2.00000
     18     -19.0114      2.00000
     19     -18.6113      2.00000
     20     -18.6064      2.00000
     21     -18.6058      2.00000
     22     -18.5994      2.00000
     23     -18.5656      2.00000
     24     -18.5604      2.00000
     25     -15.4219      2.00000
     26     -15.2063      2.00000
     27     -10.4976      2.00000
     28     -10.4454      2.00000
     29     -10.2470      2.00000
     30      -9.9161      2.00000
     31      -9.7774      2.00000
     32      -9.7769      2.00000
     33      -9.4662      2.00000
     34      -9.4659      2.00000
     35      -9.4472      2.00000
     36      -9.0423      2.00000
     37      -9.0419      2.00000
     38      -8.9304      2.00000
     39      -8.7475      2.00000
     40      -8.6217      2.00000
     41      -8.6200      2.00000
     42      -8.4072      2.00000
     43      -8.4059      2.00000
     44      -8.3602      2.00000
     45      -8.2921      2.00000
     46      -8.2905      2.00000
     47      -8.2703      2.00000
     48      -8.2697      2.00000
     49      -8.1319      2.00000
     50      -8.1308      2.00000
     51      -8.1304      2.00000
     52      -8.1284      2.00000
     53      -8.1175      2.00000
     54      -8.1165      2.00000
     55      -8.1090      2.00000
     56      -8.0513      2.00000
     57      -8.0485      2.00000
     58      -8.0328      2.00000
     59      -8.0322      2.00000
     60      -8.0301      2.00000
     61      -8.0282      2.00000
     62      -8.0270      2.00000
     63      -8.0256      2.00000
     64      -7.8196      2.00000
     65      -7.8183      2.00000
     66      -7.8176      2.00000
     67      -7.8160      2.00000
     68      -7.7926      2.00000
     69      -7.7888      2.00000
     70      -7.6890      2.00000
     71      -7.4420      2.00000
     72      -7.4399      2.00000
     73      -7.4074      2.00000
     74      -7.4066      2.00000
     75      -7.4062      2.00000
     76      -7.4059      2.00000
     77      -7.2041      2.00000
     78      -7.1995      2.00000
     79      -7.1935      2.00000
     80      -7.1874      2.00000
     81      -7.0015      2.00000
     82      -6.9989      2.00000
     83      -6.9813      2.00000
     84      -6.8907      2.00000
     85      -6.8902      2.00000
     86      -6.7877      2.00000
     87      -6.7873      2.00000
     88      -6.7867      2.00000
     89      -6.7858      2.00000
     90      -6.4530      2.00000
     91      -6.1940      2.00000
     92      -6.1919      2.00000
     93      -6.1695      2.00000
     94      -6.1620      2.00000
     95      -6.1363      2.00000
     96      -6.1072      2.00000
     97      -6.0989      2.00000
     98      -6.0562      2.00000
     99      -6.0549      2.00000
    100      -6.0546      2.00000
    101      -6.0535      2.00000
    102      -6.0363      2.00000
    103      -5.6985      2.00000
    104      -5.4841      2.00000
    105      -5.4815      2.00000
    106      -5.4370      2.00000
    107      -5.4299      2.00000
    108      -5.3921      2.00000
    109      -5.3913      2.00000
    110      -5.3908      2.00000
    111      -5.3894      2.00000
    112      -5.1256      2.00000
    113      -5.1252      2.00000
    114      -5.1246      2.00000
    115      -5.1245      2.00000
    116      -5.0918      2.00000
    117      -5.0218      2.00000
    118      -5.0205      2.00000
    119      -4.8675      2.00000
    120      -4.8663      2.00000
    121      -4.8637      2.00000
    122      -4.8625      2.00000
    123      -4.6920      2.00000
    124      -4.6892      2.00000
    125      -4.6877      2.00000
    126      -4.6862      2.00000
    127      -4.6771      2.00000
    128      -4.6625      2.00000
    129      -4.6605      2.00000
    130      -4.6589      2.00000
    131      -4.6575      2.00000
    132      -4.5184      2.00000
    133      -4.3929      2.00000
    134      -4.3920      2.00000
    135      -4.3572      2.00000
    136      -4.3552      2.00000
    137      -4.2525      2.00000
    138      -4.1596      2.00000
    139      -4.1547      2.00000
    140      -4.0877      2.00000
    141      -4.0874      2.00000
    142      -4.0621      2.00000
    143      -4.0134      2.00000
    144      -3.9722      2.00000
    145      -3.8868      2.00000
    146      -3.7451      2.00000
    147      -3.7427      2.00000
    148      -3.6017      2.00000
    149      -3.6002      2.00000
    150      -3.4179      2.00000
    151      -3.4132      2.00000
    152      -3.4070      2.00000
    153      -3.4012      2.00000
    154      -3.3988      2.00000
    155      -3.3974      2.00000
    156      -3.3954      2.00000
    157      -3.3709      2.00000
    158      -3.3584      2.00000
    159      -3.3555      2.00000
    160      -3.3545      2.00000
    161      -3.3515      2.00000
    162      -3.3356      2.00000
    163      -3.0982      2.00000
    164      -3.0939      2.00000
    165      -3.0213      2.00000
    166      -2.9254      2.00000
    167      -2.9237      2.00000
    168      -2.8511      2.00000
    169      -2.8508      2.00000
    170      -2.8464      2.00000
    171      -2.8452      2.00000
    172      -2.6799      2.00000
    173      -2.6787      2.00000
    174      -2.6714      2.00000
    175      -2.6682      2.00000
    176      -2.6457      2.00000
    177      -2.5693      2.00000
    178      -2.5342      2.00000
    179      -2.5141      2.00000
    180      -2.5114      2.00000
    181      -2.4484      2.00000
    182      -2.4470      2.00000
    183      -2.4432      2.00000
    184      -2.4399      2.00000
    185      -2.4374      2.00000
    186      -2.4352      2.00000
    187      -2.4324      2.00000
    188      -2.4308      2.00000
    189      -2.4301      2.00000
    190      -2.3897      2.00000
    191      -2.3661      2.00000
    192      -2.3365      2.00000
    193      -2.3332      2.00000
    194      -2.3324      2.00000
    195      -2.3308      2.00000
    196      -2.3120      2.00000
    197      -2.1195      2.00000
    198      -2.1180      2.00000
    199      -2.0957      2.00000
    200      -2.0948      2.00000
    201      -2.0614      2.00000
    202      -2.0306      2.00000
    203      -1.9785      2.00000
    204      -1.9777      2.00000
    205      -1.9772      2.00000
    206      -1.9763      2.00000
    207      -1.9084      2.00000
    208      -1.8701      2.00000
    209      -1.8690      2.00000
    210      -1.8686      2.00000
    211      -1.8660      2.00000
    212      -1.7853      2.00000
    213      -1.7833      2.00000
    214      -1.6787      2.00000
    215      -1.6747      2.00000
    216      -1.6439      2.00000
    217      -1.6088      2.00000
    218      -1.5103      2.00000
    219      -1.4633      2.00000
    220      -1.4619      2.00000
    221      -1.3032      2.00000
    222      -1.2966      2.00000
    223      -1.2960      2.00000
    224      -1.2956      2.00000
    225      -1.2647      2.00000
    226      -1.2645      2.00000
    227      -1.2273      2.00000
    228      -1.1106      2.00000
    229      -1.1088      2.00000
    230      -1.1076      2.00000
    231      -1.1073      2.00000
    232      -1.0788      2.00000
    233      -1.0779      2.00000
    234      -1.0580      2.00000
    235      -1.0573      2.00000
    236      -1.0562      2.00000
    237      -1.0539      2.00000
    238      -0.9258      2.00000
    239      -0.9251      2.00000
    240      -0.9072      2.00000
    241      -0.8975      2.00000
    242      -0.8968      2.00000
    243      -0.8646      2.00000
    244      -0.8093      2.00000
    245      -0.8086      2.00000
    246      -0.6136      2.00000
    247      -0.6074      2.00000
    248      -0.5170      2.00000
    249      -0.5158      2.00000
    250      -0.4753      2.00000
    251      -0.4748      2.00000
    252      -0.4565      2.00000
    253      -0.4556      2.00000
    254      -0.4549      2.00000
    255      -0.4537      2.00000
    256      -0.4426      2.00000
    257      -0.3580      2.00000
    258      -0.3571      2.00000
    259      -0.3042      2.00000
    260      -0.3037      2.00000
    261      -0.2482      2.00000
    262      -0.2467      2.00000
    263      -0.2454      2.00000
    264      -0.2430      2.00000
    265      -0.1146      2.00000
    266      -0.1123      2.00000
    267      -0.0317      2.00000
    268       0.0099      2.00000
    269       0.0116      2.00000
    270       0.0735      2.00000
    271       0.1063      2.00000
    272       0.1084      2.00000
    273       0.1090      2.00000
    274       0.1107      2.00000
    275       0.1500      2.00000
    276       0.1507      2.00000
    277       0.2574      2.00000
    278       0.2602      2.00000
    279       0.3453      2.00000
    280       0.3455      2.00000
    281       0.4186      2.00000
    282       0.4203      2.00000
    283       0.4893      2.00000
    284       0.4905      2.00000
    285       0.4977      2.00000
    286       0.4983      2.00000
    287       0.5686      2.00000
    288       0.6826      2.00000
    289       0.7752      2.00000
    290       0.7780      2.00000
    291       0.7868      2.00000
    292       0.7887      2.00000
    293       0.8877      2.00000
    294       1.0066      2.00000
    295       1.2989      2.00000
    296       1.4264      2.00000
    297       1.6393      2.00015
    298       2.0771      2.00530
    299       2.3057      0.53267
    300       2.4408     -0.04213
    301       2.4428     -0.04456
    302       2.5253     -0.06449
    303       2.5255     -0.06440
    304       2.5261     -0.06418
    305       2.5275     -0.06368
    306       2.5844     -0.03862
    307       2.8060     -0.00057
    308       2.8863     -0.00006
    309       2.8883     -0.00006
    310       2.9963     -0.00000
    311       3.0919     -0.00000
    312       3.0928     -0.00000
    313       3.1885     -0.00000
    314       3.1905     -0.00000
    315       3.1995     -0.00000
    316       3.2009     -0.00000
    317       3.2767     -0.00000
    318       3.2776     -0.00000
    319       3.2785     -0.00000
    320       3.2801     -0.00000
    321       3.2822     -0.00000
    322       3.3444     -0.00000
    323       3.3450     -0.00000
    324       3.3700     -0.00000
    325       3.3705     -0.00000
    326       3.4044     -0.00000
    327       3.4065     -0.00000
    328       3.4777     -0.00000
    329       3.4781     -0.00000
    330       3.4797     -0.00000
    331       3.4802     -0.00000
    332       3.4824     -0.00000
    333       3.4839     -0.00000
    334       3.5542     -0.00000
    335       3.5551     -0.00000
    336       3.5554     -0.00000
    337       3.5562     -0.00000
    338       3.6304     -0.00000
    339       3.6314     -0.00000
    340       3.6345     -0.00000
    341       3.6375     -0.00000
    342       3.8857     -0.00000
    343       3.8873     -0.00000
    344       4.0072     -0.00000
    345       4.0350     -0.00000
    346       4.0353     -0.00000
    347       4.0364     -0.00000
    348       4.0369     -0.00000
    349       4.1278     -0.00000
    350       4.1298     -0.00000
    351       4.1308     -0.00000
    352       4.1326     -0.00000
    353       4.1360     -0.00000
    354       4.1634     -0.00000
    355       4.3589     -0.00000
    356       4.3591     -0.00000
    357       4.3610     -0.00000
    358       4.3622     -0.00000
    359       4.3679     -0.00000
    360       4.3866     -0.00000
    361       4.4232     -0.00000
    362       4.4259     -0.00000
    363       4.4613     -0.00000
    364       4.4619     -0.00000
    365       4.5260     -0.00000
    366       4.5933     -0.00000
    367       4.7291     -0.00000
    368       4.7301     -0.00000
    369       4.7517     -0.00000
    370       4.7543     -0.00000
    371       4.8052     -0.00000
    372       4.8313     -0.00000
    373       4.8319     -0.00000
    374       4.9098     -0.00000
    375       4.9427     -0.00000
    376       4.9436     -0.00000
    377       4.9462     -0.00000
    378       4.9479     -0.00000
    379       4.9762     -0.00000
    380       4.9791     -0.00000
    381       5.0487     -0.00000
    382       5.0501     -0.00000
    383       5.0755     -0.00000
    384       5.0765     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3792      2.00000
      2     -19.3729      2.00000
      3     -19.3654      2.00000
      4     -19.3622      2.00000
      5     -19.3582      2.00000
      6     -19.3523      2.00000
      7     -19.3510      2.00000
      8     -19.3437      2.00000
      9     -19.3421      2.00000
     10     -19.3411      2.00000
     11     -19.3401      2.00000
     12     -19.3347      2.00000
     13     -18.7307      2.00000
     14     -18.7277      2.00000
     15     -18.7262      2.00000
     16     -18.7229      2.00000
     17     -18.7200      2.00000
     18     -18.7178      2.00000
     19     -18.7131      2.00000
     20     -18.7084      2.00000
     21     -18.7014      2.00000
     22     -18.6977      2.00000
     23     -18.6887      2.00000
     24     -18.6773      2.00000
     25     -15.4218      2.00000
     26     -15.2063      2.00000
     27     -10.4975      2.00000
     28     -10.4453      2.00000
     29      -9.7197      2.00000
     30      -9.7189      2.00000
     31      -9.4009      2.00000
     32      -9.3985      2.00000
     33      -9.2792      2.00000
     34      -9.2790      2.00000
     35      -9.2784      2.00000
     36      -9.2779      2.00000
     37      -8.9967      2.00000
     38      -8.9956      2.00000
     39      -8.9936      2.00000
     40      -8.9928      2.00000
     41      -8.9603      2.00000
     42      -8.9563      2.00000
     43      -8.7477      2.00000
     44      -8.6397      2.00000
     45      -8.6371      2.00000
     46      -8.6335      2.00000
     47      -8.6332      2.00000
     48      -8.4836      2.00000
     49      -8.4775      2.00000
     50      -8.2894      2.00000
     51      -8.2856      2.00000
     52      -8.2826      2.00000
     53      -8.2811      2.00000
     54      -8.1090      2.00000
     55      -8.0242      2.00000
     56      -8.0226      2.00000
     57      -8.0223      2.00000
     58      -8.0215      2.00000
     59      -7.9678      2.00000
     60      -7.9671      2.00000
     61      -7.9635      2.00000
     62      -7.9618      2.00000
     63      -7.9368      2.00000
     64      -7.9320      2.00000
     65      -7.6995      2.00000
     66      -7.6979      2.00000
     67      -7.6972      2.00000
     68      -7.6958      2.00000
     69      -7.6572      2.00000
     70      -7.6542      2.00000
     71      -7.6522      2.00000
     72      -7.6513      2.00000
     73      -7.2883      2.00000
     74      -7.2826      2.00000
     75      -7.2811      2.00000
     76      -7.2767      2.00000
     77      -7.2625      2.00000
     78      -7.2609      2.00000
     79      -7.2382      2.00000
     80      -7.2337      2.00000
     81      -7.2307      2.00000
     82      -7.2285      2.00000
     83      -7.2281      2.00000
     84      -7.2215      2.00000
     85      -7.2128      2.00000
     86      -7.2095      2.00000
     87      -6.5457      2.00000
     88      -6.5452      2.00000
     89      -6.5288      2.00000
     90      -6.5274      2.00000
     91      -6.1106      2.00000
     92      -6.1072      2.00000
     93      -6.1050      2.00000
     94      -6.0990      2.00000
     95      -6.0972      2.00000
     96      -6.0953      2.00000
     97      -6.0356      2.00000
     98      -6.0162      2.00000
     99      -6.0072      2.00000
    100      -6.0035      2.00000
    101      -6.0013      2.00000
    102      -5.9259      2.00000
    103      -5.9244      2.00000
    104      -5.4896      2.00000
    105      -5.4858      2.00000
    106      -5.3331      2.00000
    107      -5.3262      2.00000
    108      -5.3230      2.00000
    109      -5.3166      2.00000
    110      -4.9981      2.00000
    111      -4.9978      2.00000
    112      -4.9975      2.00000
    113      -4.9957      2.00000
    114      -4.8555      2.00000
    115      -4.8500      2.00000
    116      -4.8112      2.00000
    117      -4.8096      2.00000
    118      -4.8080      2.00000
    119      -4.8071      2.00000
    120      -4.6772      2.00000
    121      -4.5540      2.00000
    122      -4.5527      2.00000
    123      -4.5515      2.00000
    124      -4.5501      2.00000
    125      -4.3350      2.00000
    126      -4.3339      2.00000
    127      -4.3322      2.00000
    128      -4.3301      2.00000
    129      -4.2901      2.00000
    130      -4.2862      2.00000
    131      -4.2534      2.00000
    132      -4.2479      2.00000
    133      -4.2457      2.00000
    134      -4.2441      2.00000
    135      -4.2433      2.00000
    136      -4.0654      2.00000
    137      -3.9723      2.00000
    138      -3.9358      2.00000
    139      -3.9326      2.00000
    140      -3.9312      2.00000
    141      -3.9294      2.00000
    142      -3.8879      2.00000
    143      -3.6435      2.00000
    144      -3.6424      2.00000
    145      -3.5627      2.00000
    146      -3.5611      2.00000
    147      -3.5607      2.00000
    148      -3.5570      2.00000
    149      -3.2985      2.00000
    150      -3.2960      2.00000
    151      -3.2954      2.00000
    152      -3.2938      2.00000
    153      -3.2186      2.00000
    154      -3.2082      2.00000
    155      -3.1976      2.00000
    156      -3.1868      2.00000
    157      -3.1014      2.00000
    158      -3.0969      2.00000
    159      -3.0944      2.00000
    160      -3.0921      2.00000
    161      -3.0178      2.00000
    162      -3.0008      2.00000
    163      -3.0002      2.00000
    164      -2.9990      2.00000
    165      -2.9988      2.00000
    166      -2.9557      2.00000
    167      -2.9543      2.00000
    168      -2.9515      2.00000
    169      -2.9506      2.00000
    170      -2.8999      2.00000
    171      -2.8988      2.00000
    172      -2.8976      2.00000
    173      -2.8966      2.00000
    174      -2.8783      2.00000
    175      -2.8758      2.00000
    176      -2.7687      2.00000
    177      -2.7598      2.00000
    178      -2.7384      2.00000
    179      -2.7285      2.00000
    180      -2.6171      2.00000
    181      -2.6166      2.00000
    182      -2.4630      2.00000
    183      -2.4601      2.00000
    184      -2.3910      2.00000
    185      -2.3670      2.00000
    186      -2.3532      2.00000
    187      -2.3526      2.00000
    188      -2.3498      2.00000
    189      -2.3488      2.00000
    190      -2.3269      2.00000
    191      -2.3266      2.00000
    192      -2.3252      2.00000
    193      -2.3249      2.00000
    194      -2.1810      2.00000
    195      -2.1805      2.00000
    196      -2.1785      2.00000
    197      -2.1757      2.00000
    198      -2.1586      2.00000
    199      -2.1576      2.00000
    200      -2.1538      2.00000
    201      -2.1502      2.00000
    202      -2.1480      2.00000
    203      -2.1467      2.00000
    204      -2.1449      2.00000
    205      -2.1430      2.00000
    206      -2.0490      2.00000
    207      -2.0465      2.00000
    208      -2.0285      2.00000
    209      -1.9323      2.00000
    210      -1.9307      2.00000
    211      -1.9104      2.00000
    212      -1.8923      2.00000
    213      -1.8898      2.00000
    214      -1.8886      2.00000
    215      -1.8832      2.00000
    216      -1.7288      2.00000
    217      -1.7278      2.00000
    218      -1.7271      2.00000
    219      -1.7246      2.00000
    220      -1.6696      2.00000
    221      -1.6658      2.00000
    222      -1.6359      2.00000
    223      -1.6350      2.00000
    224      -1.6341      2.00000
    225      -1.6331      2.00000
    226      -1.6209      2.00000
    227      -1.6146      2.00000
    228      -1.5223      2.00000
    229      -1.5218      2.00000
    230      -1.5214      2.00000
    231      -1.5200      2.00000
    232      -1.5085      2.00000
    233      -1.3144      2.00000
    234      -1.3126      2.00000
    235      -1.3034      2.00000
    236      -1.2088      2.00000
    237      -1.2082      2.00000
    238      -1.2053      2.00000
    239      -1.2040      2.00000
    240      -1.1382      2.00000
    241      -1.1347      2.00000
    242      -1.0318      2.00000
    243      -1.0276      2.00000
    244      -1.0224      2.00000
    245      -1.0206      2.00000
    246      -0.9925      2.00000
    247      -0.9894      2.00000
    248      -0.9745      2.00000
    249      -0.9733      2.00000
    250      -0.9715      2.00000
    251      -0.9694      2.00000
    252      -0.8620      2.00000
    253      -0.6422      2.00000
    254      -0.6380      2.00000
    255      -0.5826      2.00000
    256      -0.5825      2.00000
    257      -0.5821      2.00000
    258      -0.5817      2.00000
    259      -0.5308      2.00000
    260      -0.5299      2.00000
    261      -0.5277      2.00000
    262      -0.5270      2.00000
    263      -0.5139      2.00000
    264      -0.5127      2.00000
    265      -0.5121      2.00000
    266      -0.5114      2.00000
    267      -0.3879      2.00000
    268      -0.3864      2.00000
    269      -0.2641      2.00000
    270      -0.2637      2.00000
    271      -0.2603      2.00000
    272      -0.2598      2.00000
    273      -0.1692      2.00000
    274      -0.1662      2.00000
    275      -0.1004      2.00000
    276      -0.0995      2.00000
    277      -0.0741      2.00000
    278      -0.0724      2.00000
    279       0.0143      2.00000
    280       0.0165      2.00000
    281       0.0183      2.00000
    282       0.0197      2.00000
    283       0.0981      2.00000
    284       0.0985      2.00000
    285       0.1008      2.00000
    286       0.1013      2.00000
    287       0.4215      2.00000
    288       0.4226      2.00000
    289       0.4239      2.00000
    290       0.4251      2.00000
    291       0.5954      2.00000
    292       0.5965      2.00000
    293       0.5973      2.00000
    294       0.5974      2.00000
    295       0.6440      2.00000
    296       0.6479      2.00000
    297       1.6351      2.00013
    298       2.0838      1.99017
    299       2.4922     -0.07091
    300       2.4934     -0.07091
    301       2.7555     -0.00195
    302       2.7570     -0.00189
    303       3.0124     -0.00000
    304       3.0136     -0.00000
    305       3.3100     -0.00000
    306       3.3129     -0.00000
    307       3.3143     -0.00000
    308       3.3150     -0.00000
    309       3.3160     -0.00000
    310       3.3175     -0.00000
    311       3.4157     -0.00000
    312       3.4161     -0.00000
    313       3.4170     -0.00000
    314       3.4176     -0.00000
    315       3.6424     -0.00000
    316       3.6441     -0.00000
    317       3.6601     -0.00000
    318       3.6615     -0.00000
    319       3.6626     -0.00000
    320       3.6656     -0.00000
    321       3.6936     -0.00000
    322       3.6979     -0.00000
    323       3.7017     -0.00000
    324       3.7045     -0.00000
    325       3.7744     -0.00000
    326       3.7774     -0.00000
    327       3.7782     -0.00000
    328       3.7791     -0.00000
    329       4.0613     -0.00000
    330       4.0627     -0.00000
    331       4.0641     -0.00000
    332       4.0657     -0.00000
    333       4.1091     -0.00000
    334       4.1113     -0.00000
    335       4.2032     -0.00000
    336       4.2049     -0.00000
    337       4.2158     -0.00000
    338       4.2174     -0.00000
    339       4.3935     -0.00000
    340       4.3951     -0.00000
    341       4.3962     -0.00000
    342       4.3979     -0.00000
    343       4.4922     -0.00000
    344       4.4933     -0.00000
    345       4.4935     -0.00000
    346       4.4951     -0.00000
    347       4.4953     -0.00000
    348       4.4976     -0.00000
    349       4.5447     -0.00000
    350       4.5454     -0.00000
    351       4.5471     -0.00000
    352       4.5479     -0.00000
    353       4.5911     -0.00000
    354       4.5992     -0.00000
    355       4.8245     -0.00000
    356       4.8254     -0.00000
    357       4.8292     -0.00000
    358       4.8295     -0.00000
    359       4.9506     -0.00000
    360       4.9531     -0.00000
    361       4.9936     -0.00000
    362       4.9944     -0.00000
    363       4.9947     -0.00000
    364       4.9953     -0.00000
    365       4.9997     -0.00000
    366       5.0014     -0.00000
    367       5.1276     -0.00000
    368       5.1288     -0.00000
    369       5.1330     -0.00000
    370       5.1336     -0.00000
    371       5.1505     -0.00000
    372       5.1549     -0.00000
    373       5.3177     -0.00000
    374       5.3237     -0.00000
    375       5.3525     -0.00000
    376       5.3543     -0.00000
    377       5.3557     -0.00000
    378       5.3573     -0.00000
    379       5.4143     -0.00000
    380       5.4149     -0.00000
    381       5.4171     -0.00000
    382       5.4184     -0.00000
    383       5.6455     -0.00000
    384       5.6471     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.415  36.863  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
  0.000   0.000  -0.000   0.000   4.255  -0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
  0.000   0.000  -0.000   0.000   7.933  -0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001  -0.002   0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003  -0.000   0.000   0.000   0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.002   2.893  -0.000   0.000  -0.648   0.000
  0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153   0.000
 -0.000   0.000  -0.000   0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23713.26390-33819.49873 24154.24666    49.69247   -49.40852   102.43415
  Hartree 30585.06824-24642.44012 29893.66488    33.15730   -46.62334    72.68385
  E(xc)   -2173.98637 -2177.35911 -2170.92023     0.05704     0.02587     0.07943
  Local  -61724.71006 50953.35070-61383.04274   -81.10301    96.76885  -172.90497
  n-local  2964.52904  2972.20455  2983.17290     0.56523    -0.03371     0.74576
  augment  -398.08409  -385.38130  -397.85491    -0.05449    -0.01505    -0.09140
  Kinetic  6765.83001  6817.65956  6607.74082    -2.22273    -0.78761    -3.01073
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7383284    -19.1134419    -50.6416087      0.0918083     -0.0735047     -0.0639004
  in kB       -2.5453295     -8.4780802    -22.4629149      0.0407231     -0.0326042     -0.0283441
  external PRESSURE =     -11.1621082 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.193E-01 0.273E+02 0.176E+01   0.179E-01 -.272E+02 -.181E+01   0.192E-02 -.379E-01 0.748E-01   0.265E-04 -.198E-05 0.622E-04
   -.150E-01 -.163E+02 0.173E+01   0.143E-01 0.162E+02 -.168E+01   0.158E-02 0.604E-01 -.737E-01   -.550E-05 -.100E-03 0.499E-04
   -.276E-01 0.272E+02 0.163E+01   0.245E-01 -.271E+02 -.159E+01   0.350E-02 -.512E-01 -.741E-01   0.710E-05 0.106E-03 0.989E-04
   -.113E-01 -.166E+02 0.819E+00   0.958E-02 0.165E+02 -.856E+00   0.276E-02 0.556E-01 0.699E-01   0.725E-05 -.154E-03 -.426E-04
   0.125E+01 -.150E+03 -.379E+02   -.121E+01 0.149E+03 0.391E+02   -.359E-01 0.140E+01 -.119E+01   0.578E-03 0.210E-02 -.241E-03
   0.191E+01 0.166E+03 0.618E+02   -.189E+01 -.164E+03 -.630E+02   -.117E-01 -.140E+01 0.115E+01   0.159E-04 -.203E-02 0.973E-03
   0.206E+01 -.144E+03 0.654E+02   -.203E+01 0.142E+03 -.667E+02   -.111E-01 0.134E+01 0.124E+01   -.121E-02 0.272E-03 -.671E-03
   0.248E+01 0.169E+03 -.482E+02   -.243E+01 -.168E+03 0.495E+02   -.426E-01 -.135E+01 -.124E+01   -.263E-04 -.139E-02 -.410E-03
   0.466E-01 0.108E+03 0.677E+01   -.194E-01 -.109E+03 -.736E+01   -.266E-01 0.337E+00 0.594E+00   0.792E-04 -.127E-02 -.379E-04
   0.748E-02 -.100E+03 0.366E+01   0.151E-01 0.101E+03 -.308E+01   -.328E-01 -.346E+00 -.571E+00   0.193E-03 0.217E-02 0.222E-03
   0.296E-01 0.107E+03 0.201E+01   0.748E-02 -.107E+03 -.146E+01   -.260E-01 0.297E+00 -.565E+00   -.979E-03 -.870E-03 -.300E-03
   0.162E+00 -.103E+03 0.476E+01   -.117E+00 0.103E+03 -.531E+01   -.513E-01 -.314E+00 0.551E+00   -.357E-03 0.194E-02 0.229E-03
   -.306E-01 -.589E+02 0.333E+01   0.277E-01 0.589E+02 -.332E+01   0.583E-02 0.540E-01 0.207E-01   0.143E-03 0.443E-03 0.307E-03
   -.297E-01 0.712E+02 0.251E+01   0.189E-01 -.712E+02 -.250E+01   0.112E-01 0.193E-02 -.505E-01   0.123E-03 -.371E-03 -.979E-04
   -.513E-01 -.575E+02 0.344E+01   0.434E-01 0.574E+02 -.347E+01   0.961E-02 0.378E-01 -.228E-01   -.209E-03 0.370E-03 0.169E-03
   -.222E-01 0.720E+02 0.105E+01   0.215E-01 -.719E+02 -.102E+01   0.283E-02 -.155E-01 0.236E-01   -.665E-05 -.294E-03 0.102E-04
   -.261E-01 0.272E+02 -.839E+00   0.241E-01 -.272E+02 0.798E+00   0.151E-02 -.612E-01 0.702E-01   0.449E-04 0.149E-03 -.305E-04
   -.242E-01 -.144E+02 0.242E+00   0.228E-01 0.144E+02 -.201E+00   0.241E-02 0.532E-01 -.654E-01   0.395E-04 -.149E-04 -.498E-04
   -.580E-02 0.274E+02 -.146E+01   0.615E-02 -.273E+02 0.150E+01   0.903E-03 -.606E-01 -.659E-01   -.592E-05 0.731E-04 0.124E-03
   -.273E-01 -.147E+02 0.118E+01   0.254E-01 0.147E+02 -.122E+01   0.295E-02 0.580E-01 0.759E-01   0.812E-05 0.215E-04 -.683E-04
   0.265E+00 -.133E+03 -.578E+02   -.258E+00 0.131E+03 0.590E+02   -.474E-02 0.134E+01 -.123E+01   0.133E-03 0.297E-02 -.710E-03
   0.213E+01 0.151E+03 0.522E+02   -.205E+01 -.149E+03 -.535E+02   -.789E-01 -.137E+01 0.122E+01   0.101E-03 -.132E-02 0.264E-03
   0.140E+01 -.141E+03 0.400E+02   -.137E+01 0.140E+03 -.413E+02   -.263E-01 0.137E+01 0.127E+01   0.228E-03 0.153E-02 -.380E-04
   0.229E+01 0.153E+03 -.471E+02   -.227E+01 -.152E+03 0.484E+02   -.144E-01 -.136E+01 -.126E+01   -.122E-02 0.407E-04 0.793E-04
   -.964E-02 0.105E+03 -.252E+00   0.290E-01 -.105E+03 -.321E+00   -.196E-01 0.303E+00 0.581E+00   0.286E-03 -.111E-02 0.109E-03
   -.251E+00 -.896E+02 -.976E+00   0.266E+00 0.899E+02 0.155E+01   -.264E-01 -.294E+00 -.583E+00   0.268E-03 0.130E-02 -.747E-03
   0.180E+00 0.107E+03 -.595E+01   -.143E+00 -.107E+03 0.650E+01   -.381E-01 0.318E+00 -.554E+00   -.320E-03 -.968E-03 -.166E-03
   -.101E+00 -.918E+02 0.633E+01   0.119E+00 0.921E+02 -.688E+01   -.149E-01 -.299E+00 0.561E+00   -.444E-03 0.160E-02 -.213E-03
   -.425E-01 -.555E+02 -.169E+01   0.369E-01 0.555E+02 0.169E+01   0.868E-02 0.742E-02 0.515E-01   0.830E-04 0.639E-04 0.664E-04
   -.241E-01 0.686E+02 0.249E+00   0.291E-01 -.685E+02 -.263E+00   0.979E-03 -.257E-01 -.300E-01   0.106E-03 -.181E-06 -.190E-03
   -.296E-01 -.567E+02 -.262E+01   0.260E-01 0.566E+02 0.260E+01   0.582E-02 0.266E-01 -.262E-01   0.992E-04 0.281E-03 -.786E-04
   -.639E-01 0.689E+02 0.107E+01   0.492E-01 -.688E+02 -.105E+01   0.143E-01 -.208E-01 0.296E-01   -.294E-03 0.198E-03 -.614E-04
   -.958E-02 0.277E+02 -.103E+01   0.100E-01 -.277E+02 0.986E+00   0.470E-03 -.549E-01 0.784E-01   -.751E-07 0.313E-05 -.341E-04
   -.136E-01 -.159E+02 -.186E+01   0.130E-01 0.159E+02 0.190E+01   0.130E-02 0.609E-01 -.736E-01   0.121E-04 -.113E-03 0.492E-05
   -.131E-01 0.277E+02 -.710E-01   0.109E-01 -.277E+02 0.109E+00   0.206E-02 -.479E-01 -.771E-01   -.370E-06 -.967E-04 0.611E-04
   -.111E-01 -.153E+02 -.209E+01   0.997E-02 0.153E+02 0.205E+01   0.200E-02 0.516E-01 0.778E-01   0.137E-04 -.460E-04 -.143E-03
   0.185E+01 -.160E+03 -.607E+02   -.183E+01 0.158E+03 0.620E+02   -.123E-01 0.133E+01 -.124E+01   0.430E-05 0.217E-02 -.505E-05
   0.187E+01 0.163E+03 0.434E+02   -.187E+01 -.162E+03 -.447E+02   0.285E-02 -.135E+01 0.126E+01   0.576E-03 -.258E-02 0.883E-03
   0.236E+01 -.163E+03 0.506E+02   -.234E+01 0.162E+03 -.519E+02   -.251E-01 0.137E+01 0.125E+01   -.344E-03 0.760E-03 -.477E-03
   0.222E+01 0.160E+03 -.609E+02   -.221E+01 -.159E+03 0.622E+02   -.168E-01 -.140E+01 -.127E+01   -.128E-03 -.911E-03 0.387E-03
   0.115E+00 0.112E+03 -.568E+00   -.901E-01 -.112E+03 0.173E-01   -.257E-01 0.306E+00 0.566E+00   0.232E-04 -.975E-03 0.515E-03
   0.319E-01 -.996E+02 -.847E+01   -.869E-02 0.999E+02 0.903E+01   -.358E-01 -.281E+00 -.580E+00   0.145E-04 0.160E-02 -.300E-05
   0.312E-01 0.113E+03 -.223E+01   -.272E-01 -.113E+03 0.278E+01   -.986E-03 0.279E+00 -.572E+00   -.515E-04 -.826E-03 0.231E-03
   -.285E-01 -.962E+02 -.506E+01   0.407E-01 0.965E+02 0.449E+01   -.116E-01 -.323E+00 0.588E+00   -.515E-04 0.128E-02 -.237E-04
   0.174E-01 -.609E+02 -.237E+01   -.157E-01 0.608E+02 0.239E+01   0.337E-02 0.870E-02 0.509E-01   0.418E-05 0.241E-03 0.364E-04
   -.803E-02 0.713E+02 -.206E+01   0.627E-02 -.712E+02 0.204E+01   0.542E-02 -.438E-01 -.204E-01   0.803E-04 0.216E-03 -.623E-04
   -.486E-02 -.616E+02 -.257E+00   -.573E-02 0.615E+02 0.228E+00   0.105E-01 0.484E-01 -.260E-01   -.200E-03 0.118E-03 -.363E-04
   -.405E-03 0.705E+02 -.269E+01   -.867E-02 -.704E+02 0.272E+01   0.946E-02 -.587E-01 0.256E-01   -.738E-04 0.101E-03 0.163E-04
   0.174E-01 0.273E+02 0.178E+01   -.177E-01 -.273E+02 -.181E+01   0.187E-02 -.493E-01 0.622E-01   -.938E-05 0.471E-04 -.805E-04
   0.144E-01 -.163E+02 0.170E+01   -.157E-01 0.162E+02 -.167E+01   0.245E-02 0.581E-01 -.642E-01   0.114E-04 -.230E-03 0.128E-03
   0.265E-01 0.271E+02 0.164E+01   -.249E-01 -.271E+02 -.159E+01   0.114E-03 -.485E-01 -.781E-01   0.132E-04 0.140E-03 0.945E-04
   0.128E-01 -.166E+02 0.821E+00   -.114E-01 0.165E+02 -.860E+00   0.555E-03 0.579E-01 0.697E-01   -.843E-05 -.149E-03 -.927E-04
   0.403E+01 -.150E+03 -.365E+02   -.402E+01 0.148E+03 0.379E+02   -.193E-01 0.138E+01 -.135E+01   -.308E-03 0.161E-02 -.729E-04
   0.308E+01 0.165E+03 0.596E+02   -.309E+01 -.164E+03 -.610E+02   0.198E-03 -.134E+01 0.136E+01   -.222E-03 -.349E-03 -.121E-02
   0.265E+01 -.140E+03 0.660E+02   -.269E+01 0.139E+03 -.673E+02   0.210E-01 0.143E+01 0.128E+01   0.126E-02 0.239E-02 0.675E-03
   0.290E+01 0.168E+03 -.478E+02   -.290E+01 -.167E+03 0.491E+02   -.195E-01 -.139E+01 -.127E+01   0.780E-03 -.101E-02 0.107E-03
   0.486E+00 0.109E+03 0.701E+01   -.476E+00 -.110E+03 -.752E+01   0.127E-02 0.225E+00 0.513E+00   -.956E-04 -.297E-03 -.781E-03
   0.486E+00 -.101E+03 0.347E+01   -.469E+00 0.101E+03 -.296E+01   -.201E-01 -.277E+00 -.511E+00   -.143E-03 0.161E-02 -.250E-03
   0.680E+00 0.106E+03 0.234E+01   -.646E+00 -.106E+03 -.173E+01   -.380E-01 0.306E+00 -.617E+00   0.112E-02 -.747E-03 -.509E-03
   0.448E+00 -.103E+03 0.473E+01   -.432E+00 0.103E+03 -.528E+01   -.249E-01 -.309E+00 0.555E+00   0.329E-03 0.184E-02 0.337E-04
   0.774E-01 -.591E+02 0.334E+01   -.876E-01 0.590E+02 -.331E+01   0.101E-01 0.687E-01 0.401E-02   -.121E-03 -.146E-03 0.264E-03
   -.389E-02 0.714E+02 0.235E+01   -.167E-01 -.713E+02 -.239E+01   0.163E-01 -.390E-01 -.131E-01   -.570E-04 -.457E-04 -.122E-03
   0.945E-01 -.573E+02 0.352E+01   -.104E+00 0.573E+02 -.353E+01   0.802E-02 0.379E-01 -.341E-01   0.184E-03 0.492E-04 0.416E-04
   0.852E-01 0.720E+02 0.104E+01   -.896E-01 -.719E+02 -.102E+01   0.629E-02 -.333E-01 0.221E-01   0.469E-04 -.206E-03 0.285E-05
   0.250E-01 0.272E+02 -.824E+00   -.259E-01 -.272E+02 0.793E+00   0.156E-02 -.595E-01 0.647E-01   -.323E-04 0.305E-03 -.135E-04
   0.254E-01 -.145E+02 0.233E+00   -.245E-01 0.145E+02 -.205E+00   0.136E-02 0.596E-01 -.579E-01   -.284E-04 0.106E-03 0.626E-04
   0.846E-02 0.273E+02 -.146E+01   -.792E-02 -.273E+02 0.151E+01   0.696E-03 -.559E-01 -.687E-01   0.369E-05 0.162E-03 0.975E-04
   0.270E-01 -.147E+02 0.117E+01   -.269E-01 0.147E+02 -.123E+01   0.119E-02 0.586E-01 0.802E-01   -.139E-04 -.992E-04 -.397E-04
   0.452E+01 -.135E+03 -.572E+02   -.455E+01 0.134E+03 0.585E+02   0.342E-01 0.134E+01 -.132E+01   -.837E-04 0.123E-02 0.174E-03
   0.347E+01 0.151E+03 0.513E+02   -.347E+01 -.150E+03 -.526E+02   -.586E-02 -.142E+01 0.133E+01   0.529E-04 -.844E-03 0.804E-03
   0.406E+01 -.137E+03 0.389E+02   -.403E+01 0.135E+03 -.402E+02   -.388E-01 0.141E+01 0.128E+01   0.806E-04 0.150E-02 -.405E-04
   0.269E+01 0.152E+03 -.478E+02   -.272E+01 -.150E+03 0.491E+02   0.278E-01 -.146E+01 -.126E+01   0.138E-02 -.165E-02 -.334E-03
   0.569E+00 0.105E+03 -.227E+00   -.539E+00 -.106E+03 -.316E+00   -.307E-01 0.299E+00 0.561E+00   -.293E-03 -.898E-03 0.212E-03
   0.702E+00 -.905E+02 -.118E+01   -.683E+00 0.907E+02 0.172E+01   -.224E-01 -.263E+00 -.558E+00   -.169E-03 0.111E-02 0.225E-03
   0.408E+00 0.106E+03 -.571E+01   -.393E+00 -.106E+03 0.629E+01   -.182E-01 0.342E+00 -.591E+00   0.389E-03 -.801E-03 -.267E-03
   0.618E+00 -.907E+02 0.619E+01   -.583E+00 0.910E+02 -.676E+01   -.460E-01 -.311E+00 0.572E+00   0.336E-03 0.158E-02 0.511E-04
   0.780E-01 -.557E+02 -.157E+01   -.936E-01 0.557E+02 0.160E+01   0.137E-01 0.349E-01 0.269E-01   -.774E-04 0.343E-03 -.132E-03
   0.949E-01 0.686E+02 0.266E+00   -.102E+00 -.686E+02 -.296E+00   0.646E-02 -.327E-01 -.200E-01   -.159E-03 0.356E-03 0.202E-05
   0.105E+00 -.566E+02 -.261E+01   -.111E+00 0.566E+02 0.260E+01   0.863E-02 0.453E-01 -.267E-01   -.473E-04 0.261E-03 -.108E-03
   0.368E-01 0.687E+02 0.956E+00   -.542E-01 -.687E+02 -.970E+00   0.128E-01 0.951E-02 0.636E-01   0.448E-03 0.461E-03 -.447E-04
   0.129E-01 0.277E+02 -.102E+01   -.124E-01 -.277E+02 0.989E+00   0.127E-02 -.572E-01 0.750E-01   0.314E-05 -.341E-04 -.721E-04
   0.156E-01 -.159E+02 -.186E+01   -.158E-01 0.159E+02 0.190E+01   0.164E-02 0.613E-01 -.706E-01   -.109E-04 -.192E-03 -.359E-04
   0.117E-01 0.277E+02 -.722E-01   -.122E-01 -.277E+02 0.113E+00   0.107E-02 -.484E-01 -.771E-01   0.189E-04 0.248E-05 0.577E-04
   0.125E-01 -.153E+02 -.210E+01   -.120E-01 0.153E+02 0.206E+01   0.929E-03 0.571E-01 0.789E-01   -.672E-07 -.764E-04 -.109E-03
   0.283E+01 -.160E+03 -.604E+02   -.285E+01 0.159E+03 0.617E+02   0.622E-02 0.139E+01 -.126E+01   0.267E-03 0.193E-02 -.339E-03
   0.312E+01 0.164E+03 0.435E+02   -.313E+01 -.163E+03 -.448E+02   0.801E-02 -.141E+01 0.130E+01   -.553E-03 -.781E-03 0.114E-03
   0.297E+01 -.162E+03 0.506E+02   -.294E+01 0.161E+03 -.519E+02   -.289E-01 0.142E+01 0.128E+01   0.598E-03 0.154E-02 -.414E-03
   0.344E+01 0.159E+03 -.612E+02   -.339E+01 -.157E+03 0.625E+02   -.536E-01 -.144E+01 -.126E+01   0.380E-03 -.160E-02 0.569E-04
   0.498E+00 0.112E+03 -.566E+00   -.458E+00 -.113E+03 0.226E-01   -.411E-01 0.300E+00 0.567E+00   0.144E-04 -.918E-03 0.152E-03
   0.522E+00 -.998E+02 -.837E+01   -.480E+00 0.100E+03 0.892E+01   -.473E-01 -.290E+00 -.581E+00   -.458E-04 0.171E-02 -.397E-05
   0.384E+00 0.113E+03 -.218E+01   -.364E+00 -.113E+03 0.273E+01   -.175E-01 0.297E+00 -.559E+00   0.178E-03 -.909E-03 0.173E-03
   0.413E+00 -.956E+02 -.525E+01   -.405E+00 0.959E+02 0.469E+01   -.100E-01 -.324E+00 0.569E+00   0.149E-03 0.140E-02 -.690E-04
   0.676E-01 -.609E+02 -.238E+01   -.776E-01 0.609E+02 0.239E+01   0.905E-02 0.831E-02 0.518E-01   0.518E-04 0.950E-04 -.295E-04
   0.617E-01 0.714E+02 -.208E+01   -.763E-01 -.713E+02 0.206E+01   0.127E-01 -.485E-01 -.166E-01   -.175E-04 0.100E-03 0.109E-03
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 -----------------------------------------------------------------------------------------------
   0.458E+03 -.483E+00 -.166E+01   0.334E-12 -.902E-12 -.242E-12   -.458E+03 0.679E+00 0.175E+01   0.772E-01 -.143E-01 0.835E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.000900      0.000033      0.024967
      0.00000     12.39458      3.05075         0.001254      0.013719     -0.026856
      1.93346     10.46111      5.78509         0.000827     -0.012341     -0.035229
      1.93346     12.39458      1.68358         0.001457      0.017186      0.032023
      0.03347     18.24286      4.40537         0.004432     -0.012336      0.023560
      0.03078      4.61401      3.06835         0.003794      0.011112     -0.019578
      1.96591     18.24546      5.79525         0.012899     -0.018161     -0.016610
      1.96171      4.60568      1.67451         0.012103      0.032080      0.016710
      0.00140      6.59335      4.40606         0.001179      0.014616     -0.001237
      0.00479     16.26604      3.06316        -0.009619     -0.023461      0.001826
      1.93403      6.59142      5.79806         0.010522     -0.010289     -0.013867
      1.93753     16.26608      1.66977        -0.005721     -0.000155      0.006081
      0.00000     14.32804      4.41792         0.003425     -0.022094      0.034242
      0.00000      8.52765      3.05075         0.000932      0.059046     -0.045391
      1.93346     14.32804      5.78509         0.001954     -0.036499     -0.047140
      1.93346      8.52765      1.68358         0.002468      0.046521      0.050150
      0.00000     10.46111      9.88659        -0.000040     -0.014085      0.028157
      0.00000     12.39458      8.51942         0.001528      0.011617     -0.025651
      1.93346     10.46111     11.25376         0.001655     -0.016664     -0.028718
      1.93346     12.39458      7.15225         0.001486      0.016312      0.032426
      0.03001     18.23667      9.88007         0.002669     -0.013286      0.012247
      0.03587      4.61450      8.52666         0.001823      0.009710     -0.022907
      1.96316     18.24153     11.26722        -0.004032     -0.016275     -0.013740
      1.97097      4.61383      7.14184         0.003408      0.000294      0.005788
      0.00503      6.59005      9.87183         0.000403      0.000562      0.007312
      0.00528     16.26259      8.53248        -0.010623      0.011809     -0.004908
      1.93748      6.58966     11.26629        -0.001000     -0.005708     -0.008939
      1.93724     16.26611      7.13858         0.002486      0.001188      0.010262
      0.00000     14.32804      9.88659         0.003563     -0.052409      0.050271
      0.00000      8.52765      8.51942         0.006534      0.037720     -0.044243
      1.93346     14.32804     11.25376         0.002730     -0.048948     -0.043744
      1.93346      8.52765      7.15225        -0.000301      0.053144      0.048251
      0.00000     10.46111     15.35526         0.001314     -0.012878      0.037760
      0.00000     12.39458     13.98809         0.001125      0.016852     -0.033145
      1.93346     10.46111      0.31642         0.000291     -0.006706     -0.039512
      1.93346     12.39458     12.62092         0.001281      0.012429      0.037769
      0.03552     18.24129     15.34818         0.006207     -0.021943      0.034946
      0.03397      4.61661     13.99287         0.010711      0.009349     -0.014730
      1.97190     18.24494      0.32805        -0.005233     -0.021236     -0.027345
      1.97022      4.61029     12.60711        -0.005443      0.008504      0.021104
      0.00548      6.59003     15.34357        -0.000661     -0.005130      0.015085
      0.00695     16.26459     14.00342        -0.012238      0.002040     -0.014466
      1.93711      6.58819      0.33425         0.003406     -0.014019     -0.023037
      1.93886     16.26354     12.60843         0.001000      0.005212      0.016388
      0.00000     14.32804     15.35526         0.005522     -0.048240      0.063153
      0.00000      8.52765     13.98809         0.004141      0.036485     -0.040419
      1.93346     14.32804      0.31642         0.000132     -0.029259     -0.055377
      1.93346      8.52765     12.62092         0.000717      0.026686      0.055206
      3.86693     10.46111      4.41792         0.001997     -0.003467      0.034363
      3.86693     12.39458      3.05075         0.001614      0.014176     -0.034181
      5.80039     10.46111      5.78509         0.002082     -0.009044     -0.028933
      5.80039     12.39458      1.68358         0.002323      0.015554      0.029454
      3.90044     18.24735      4.40723        -0.004838     -0.014258      0.006736
      3.89724      4.60351      3.05999        -0.009903      0.017362     -0.010152
      5.83366     18.23733      5.79497        -0.012845      0.016022     -0.001679
      5.83407      4.61115      1.67456        -0.011363      0.005115      0.011790
      3.86486      6.58868      4.40246         0.011645     -0.034434      0.003298
      3.86942     16.26619      3.06292        -0.002171      0.019702      0.004522
      5.79970      6.59631      5.79480        -0.002614     -0.009676     -0.012000
      5.80391     16.26392      1.67254        -0.008329      0.005116     -0.000318
      3.86693     14.32804      4.41792         0.000239     -0.016704      0.042260
      3.86693      8.52765      3.05075        -0.003903      0.038136     -0.054107
      5.80039     14.32804      5.78509        -0.000477     -0.038482     -0.041546
      5.80039      8.52765      1.68358         0.002343      0.037775      0.042528
      3.86693     10.46111      9.88659         0.000973     -0.014554      0.032537
      3.86693     12.39458      8.51942         0.002584      0.013521     -0.030793
      5.80039     10.46111     11.25376         0.001640     -0.012994     -0.023757
      5.80039     12.39458      7.15225         0.001628      0.014804      0.027197
      3.89704     18.24466      9.88301        -0.000846     -0.016988      0.008283
      3.90216      4.61308      8.53175        -0.005844      0.004147     -0.017012
      5.83247     18.23798     11.26997        -0.006482     -0.002749     -0.027155
      5.83183      4.62416      7.14157        -0.000339     -0.012037      0.007605
      3.86947      6.59085      9.87247        -0.000432     -0.006921      0.017608
      3.86924     16.26659      8.53520        -0.002653      0.019022     -0.013482
      5.80403      6.59505     11.26196        -0.002309     -0.002640     -0.007090
      5.80398     16.26335      7.14259        -0.010368     -0.002354     -0.001749
      3.86693     14.32804      9.88659        -0.001600     -0.036125      0.051290
      3.86693      8.52765      8.51942        -0.000691      0.038610     -0.051266
      5.80039     14.32804     11.25376         0.003411     -0.041605     -0.039485
      5.80039      8.52765      7.15225        -0.003810      0.070259      0.049167
      3.86693     10.46111     15.35526         0.002155     -0.013261      0.039584
      3.86693     12.39458     13.98809         0.001785      0.016866     -0.034711
      5.80039     10.46111      0.31642         0.000937     -0.005097     -0.036697
      5.80039     12.39458     12.62092         0.001835      0.011372      0.034520
      3.90309     18.24266     15.34290        -0.012133     -0.012875      0.032690
      3.90313      4.61389     13.99545        -0.002231      0.004502     -0.014466
      5.83462     18.24033      0.32846        -0.003997     -0.014548     -0.031992
      5.83575      4.62131     12.60476        -0.000538     -0.003601      0.018612
      3.86988      6.58956     15.34291        -0.000213     -0.007072      0.023024
      3.87146     16.26406     14.00324        -0.005061      0.002267     -0.022003
      5.80403      6.58956      0.32993         0.002936     -0.006358     -0.007409
      5.80569     16.26161     12.61274        -0.002084      0.008616      0.007306
      3.86693     14.32804     15.35526        -0.000522     -0.048341      0.067187
      3.86693      8.52765     13.98809        -0.001556      0.035033     -0.042990
      5.80039     14.32804      0.31642         0.001991     -0.030385     -0.054436
      5.80039      8.52765     12.62092         0.002903      0.042419      0.056452
      7.35387     24.92760      8.60729         0.014640      0.010494     -0.039519
      0.10770      3.33238      4.16967         0.027779     -0.000671     -0.018917
      2.03931      3.31377      0.58503        -0.003510     -0.004153     -0.015131
      0.11857      3.31473      9.60672        -0.018197     -0.008312      0.016359
      2.05532      3.31244      6.06301         0.007717      0.007291      0.004005
      0.10949      3.31186     15.06835         0.023576      0.006561      0.004810
      2.05196      3.30876     11.52872         0.009044     -0.003521     -0.002158
      3.97874      3.29743      4.13429         0.024016      0.010825     -0.006823
      5.91903      3.31459      0.58996         0.002639     -0.012377     -0.010698
      3.98600      3.30551      9.60360         0.011916      0.007652     -0.001918
      5.90746      3.33061      6.05112         0.024036     -0.007417      0.035879
      3.98769      3.31075     15.07371         0.012727      0.005420     -0.006374
      5.92216      3.32264     11.52218        -0.001036     -0.015373      0.009969
      0.11059     19.53475      3.31596         0.001854      0.004973     -0.012946
      2.04594     19.54226      6.87865        -0.001803      0.004098      0.003075
      0.10626     19.53691      8.79990         0.008019      0.005141     -0.007951
      2.04025     19.54082     12.34833         0.000944      0.002499      0.015088
      0.11127     19.54134     14.26832        -0.006057      0.014852     -0.021712
      2.05359     19.54520      1.40731        -0.002887      0.008728      0.017357
      3.98377     19.55594      3.33596         0.003968     -0.012275     -0.012531
      5.90720     19.53507      6.88118         0.013894      0.007923     -0.011252
      3.97677     19.55148      8.80982         0.008336     -0.010694     -0.009372
      5.91749     19.54222     12.34627        -0.003740      0.007687      0.004377
      3.97991     19.54190     14.26173         0.005456      0.012683     -0.014960
      5.91415     19.54087      1.40842         0.006990      0.013806      0.006552
      7.08873      3.28632      4.83429        -0.019899     -0.061264     -0.015814
      1.28491      3.25539     -0.07370         0.009996     -0.039124      0.004453
      7.09739      3.24857     10.26433         0.008899     -0.014265     -0.011089
      1.30129      3.25210      5.40465        -0.041041     -0.032228     -0.006571
      7.09066      3.24718     15.72677        -0.014145     -0.026067      0.011538
      1.29799      3.24065     10.87213        -0.015453     -0.016001     -0.005492
      3.22482      3.21910      4.78951        -0.010767      0.012286      0.006695
      5.16563      3.24380     -0.06784        -0.012024     -0.010372      0.012556
      3.23007      3.22742     10.25630        -0.007825     -0.001486      0.007006
      5.14973      3.25372      5.39883        -0.004660     -0.014211     -0.009664
      3.23056      3.23615     15.72482        -0.023178     -0.012171      0.011937
      5.16415      3.24365     10.87150        -0.009610     -0.006751     -0.007948
      7.09095     19.59227      2.65453         0.005692      0.036735      0.020227
      1.28835     19.60831      7.53062        -0.017677      0.033104      0.014425
      7.08427     19.60044      8.14432        -0.007226      0.024996     -0.007171
      1.28277     19.60898     13.00219         0.010332      0.018054     -0.001444
      7.08740     19.60873     13.61487         0.005227      0.018138     -0.003767
      1.29902     19.61054      2.06449        -0.016758      0.018809     -0.006619
      3.22864     19.63445      2.68171         0.004778     -0.012359      0.006774
      5.14738     19.60517      7.53094         0.001537      0.014583      0.008184
      3.21795     19.63008      8.16048         0.006156     -0.000849     -0.004631
      5.15880     19.61881     12.99699        -0.004991      0.004425      0.002030
      3.22128     19.61296     13.60991        -0.003721      0.008465     -0.000550
      5.15801     19.61896      2.06169        -0.003147      0.002548      0.001844
      6.84460     27.00378     10.46569         0.010759      0.009697     -0.016034
      5.42667     26.26243     11.26040         0.025375      0.004357     -0.035371
      7.05212     26.05708     11.96483        -0.009974      0.019361     -0.010402
      6.88622     23.61108     11.87468        -0.010416     -0.021079     -0.001329
      5.25073     23.68014     11.16536         0.023312     -0.010289     -0.030989
      6.55909     22.81391     10.31131         0.008463     -0.017735     -0.010341
      6.52290     27.14654      7.05286         0.005172     -0.001233      0.005187
      6.35234     26.33028      5.47474        -0.002682      0.014423      0.002114
      4.94505     26.46998      6.56077        -0.004683      0.008222      0.016687
      4.77537     23.86480      6.46905        -0.026324     -0.008840      0.016451
      6.19265     23.89927      5.38808        -0.005928     -0.014474     -0.007827
      6.25115     22.95673      6.90182        -0.004288      0.010829     -0.002818
      0.48604     26.14656      8.57366        -0.010888     -0.009048      0.004416
      0.30250     23.60309      8.48246         0.003014      0.003300      0.004532
      6.71166     24.91429     10.21880         0.025276     -0.008491     -0.052742
      6.41966     25.04407      7.14927         0.049672     -0.022536      0.066337
      6.49599     26.11339     11.00778        -0.036717     -0.011060      0.000891
      6.33166     23.70072     10.91965        -0.038983      0.024286     -0.014554
      6.04002     26.30367      6.53703        -0.017322      0.021680      0.032238
      5.88200     23.89026      6.45086         0.012111     -0.018127      0.053941
 -----------------------------------------------------------------------------------
    total drift:                               -0.066436      0.182009      0.102424


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7646607982 eV

  energy  without entropy=     -902.8547248758  energy(sigma->0) =     -902.79468216
 
 d Force = 0.2770794E-02[ 0.168E-02, 0.387E-02]  d Energy = 0.2754168E-02 0.166E-04
 d Force = 0.5617362E+01[ 0.565E+01, 0.558E+01]  d Ewald  = 0.5617392E+01-0.306E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002754  1 .order   -0.002771   -0.003865   -0.001676
  (g-gl).g = 0.716E-02      g.g   = 0.664E-02  gl.gl    = 0.988E-02
 g(Force)  = 0.664E-02   g(Stress)= 0.000E+00 ortho     =-0.271E-03
 gamma     =   0.72479
 trial     =   0.60014
 opt step  =   1.05977  (harmonic =   1.05977) maximal distance =0.01744440
 next E    =  -902.765319   (d E  =  -0.00341)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  121(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2082591E-03  (-0.4734487E-01)
 number of electron     595.9999916 magnetization 
 augmentation part       -4.7242657 magnetization 

  free energy =  -0.902764444732E+03  energy without entropy=  -0.902854143880E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  121(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.8672204E-03  (-0.1002512E-02)
 number of electron     595.9999916 magnetization 
 augmentation part       -4.7253966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0872
  1.0872

  free energy =  -0.902765311953E+03  energy without entropy=  -0.902856709040E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  121(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.2029818E-05  (-0.3720421E-04)
 number of electron     595.9999916 magnetization 
 augmentation part       -4.7266010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0641
  1.4312  0.6970

  free energy =  -0.902765309923E+03  energy without entropy=  -0.902853148702E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  121(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1887306E-04  (-0.3543644E-04)
 number of electron     595.9999916 magnetization 
 augmentation part       -4.7238621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2291
  2.3494  0.9881  0.3497

  free energy =  -0.902765328796E+03  energy without entropy=  -0.902858286970E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  121(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.6853945E-04  (-0.1338087E-04)
 number of electron     595.9999916 magnetization 
 augmentation part       -4.7248602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1949
  2.4118  1.0081  1.0081  0.3516

  free energy =  -0.902765260256E+03  energy without entropy=  -0.902855570612E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  121(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.4255853E-05  (-0.3970971E-05)
 number of electron     595.9999916 magnetization 
 augmentation part       -4.7248602 magnetization 

  free energy =  -0.902765264512E+03  energy without entropy=  -0.902855464339E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6459       2 -87.6467       3 -87.6473       4 -87.6481       5 -88.0238
       6 -88.0219       7 -88.0230       8 -88.0280       9 -87.6294      10 -87.6316
      11 -87.6326      12 -87.6313      13 -87.6551      14 -87.6533      15 -87.6547
      16 -87.6553      17 -87.6489      18 -87.6477      19 -87.6494      20 -87.6478
      21 -88.0166      22 -88.0261      23 -88.0181      24 -88.0231      25 -87.6328
      26 -87.6292      27 -87.6336      28 -87.6318      29 -87.6560      30 -87.6570
      31 -87.6568      32 -87.6558      33 -87.6484      34 -87.6485      35 -87.6489
      36 -87.6487      37 -88.0239      38 -88.0233      39 -88.0239      40 -88.0274
      41 -87.6334      42 -87.6313      43 -87.6338      44 -87.6305      45 -87.6546
      46 -87.6582      47 -87.6559      48 -87.6587      49 -87.6493      50 -87.6492
      51 -87.6454      52 -87.6475      53 -88.0276      54 -88.0324      55 -88.0260
      56 -88.0270      57 -87.6391      58 -87.6337      59 -87.6317      60 -87.6328
      61 -87.6580      62 -87.6582      63 -87.6543      64 -87.6569      65 -87.6504
      66 -87.6496      67 -87.6480      68 -87.6459      69 -88.0246      70 -88.0303
      71 -88.0216      72 -88.0293      73 -87.6328      74 -87.6350      75 -87.6302
      76 -87.6312      77 -87.6589      78 -87.6590      79 -87.6586      80 -87.6545
      81 -87.6496      82 -87.6496      83 -87.6483      84 -87.6480      85 -88.0277
      86 -88.0317      87 -88.0291      88 -88.0243      89 -87.6365      90 -87.6310
      91 -87.6334      92 -87.6305      93 -87.6562      94 -87.6600      95 -87.6568
      96 -87.6577      97 -86.2285      98 -74.7987      99 -74.8179     100 -74.8228
     101 -74.8068     102 -74.8267     103 -74.8276     104 -74.8267     105 -74.8250
     106 -74.8360     107 -74.8428     108 -74.8367     109 -74.8359     110 -74.8165
     111 -74.8127     112 -74.8088     113 -74.8189     114 -74.8280     115 -74.8209
     116 -74.8290     117 -74.8302     118 -74.8222     119 -74.8318     120 -74.8295
     121 -74.8485     122 -38.1384     123 -38.1891     124 -38.1913     125 -38.1861
     126 -38.2142     127 -38.2111     128 -38.2201     129 -38.2006     130 -38.2242
     131 -38.2160     132 -38.2323     133 -38.2147     134 -38.1697     135 -38.2049
     136 -38.1929     137 -38.1886     138 -38.2015     139 -38.1937     140 -38.2164
     141 -38.2193     142 -38.2183     143 -38.2069     144 -38.2032     145 -38.2243
     146 -34.9936     147 -34.6766     148 -34.7246     149 -34.7307     150 -34.6723
     151 -34.9735     152 -34.9577     153 -34.7350     154 -34.6658     155 -34.6758
     156 -34.7387     157 -34.9407     158 -33.4287     159 -33.4224     160 -66.0396
     161 -66.0204     162 -52.1152     163 -52.1068     164 -52.0905     165 -52.0845
 
 
 
 E-fermi :   2.2476     XC(G=0):  -6.8063     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5168      2.00000
      2     -19.5110      2.00000
      3     -19.4893      2.00000
      4     -19.4843      2.00000
      5     -19.4838      2.00000
      6     -19.4751      2.00000
      7     -19.0307      2.00000
      8     -19.0296      2.00000
      9     -19.0272      2.00000
     10     -19.0258      2.00000
     11     -19.0246      2.00000
     12     -19.0236      2.00000
     13     -19.0189      2.00000
     14     -19.0175      2.00000
     15     -19.0146      2.00000
     16     -19.0136      2.00000
     17     -19.0116      2.00000
     18     -19.0100      2.00000
     19     -18.6101      2.00000
     20     -18.6060      2.00000
     21     -18.6054      2.00000
     22     -18.5987      2.00000
     23     -18.5651      2.00000
     24     -18.5598      2.00000
     25     -15.4203      2.00000
     26     -15.2034      2.00000
     27     -10.4918      2.00000
     28     -10.4384      2.00000
     29     -10.2469      2.00000
     30      -9.9162      2.00000
     31      -9.7774      2.00000
     32      -9.7768      2.00000
     33      -9.4665      2.00000
     34      -9.4660      2.00000
     35      -9.4481      2.00000
     36      -9.0433      2.00000
     37      -9.0427      2.00000
     38      -8.9312      2.00000
     39      -8.7455      2.00000
     40      -8.6226      2.00000
     41      -8.6206      2.00000
     42      -8.4072      2.00000
     43      -8.4058      2.00000
     44      -8.3605      2.00000
     45      -8.2927      2.00000
     46      -8.2912      2.00000
     47      -8.2702      2.00000
     48      -8.2696      2.00000
     49      -8.1319      2.00000
     50      -8.1309      2.00000
     51      -8.1303      2.00000
     52      -8.1283      2.00000
     53      -8.1175      2.00000
     54      -8.1162      2.00000
     55      -8.1062      2.00000
     56      -8.0515      2.00000
     57      -8.0486      2.00000
     58      -8.0335      2.00000
     59      -8.0323      2.00000
     60      -8.0301      2.00000
     61      -8.0288      2.00000
     62      -8.0270      2.00000
     63      -8.0260      2.00000
     64      -7.8198      2.00000
     65      -7.8186      2.00000
     66      -7.8177      2.00000
     67      -7.8158      2.00000
     68      -7.7932      2.00000
     69      -7.7888      2.00000
     70      -7.6899      2.00000
     71      -7.4418      2.00000
     72      -7.4392      2.00000
     73      -7.4070      2.00000
     74      -7.4060      2.00000
     75      -7.4055      2.00000
     76      -7.4054      2.00000
     77      -7.2049      2.00000
     78      -7.1992      2.00000
     79      -7.1938      2.00000
     80      -7.1872      2.00000
     81      -7.0001      2.00000
     82      -6.9976      2.00000
     83      -6.9821      2.00000
     84      -6.8907      2.00000
     85      -6.8899      2.00000
     86      -6.7877      2.00000
     87      -6.7873      2.00000
     88      -6.7869      2.00000
     89      -6.7854      2.00000
     90      -6.4533      2.00000
     91      -6.1946      2.00000
     92      -6.1923      2.00000
     93      -6.1682      2.00000
     94      -6.1610      2.00000
     95      -6.1358      2.00000
     96      -6.1058      2.00000
     97      -6.0979      2.00000
     98      -6.0567      2.00000
     99      -6.0556      2.00000
    100      -6.0554      2.00000
    101      -6.0537      2.00000
    102      -6.0324      2.00000
    103      -5.6974      2.00000
    104      -5.4843      2.00000
    105      -5.4813      2.00000
    106      -5.4378      2.00000
    107      -5.4308      2.00000
    108      -5.3923      2.00000
    109      -5.3917      2.00000
    110      -5.3910      2.00000
    111      -5.3892      2.00000
    112      -5.1257      2.00000
    113      -5.1253      2.00000
    114      -5.1247      2.00000
    115      -5.1245      2.00000
    116      -5.0914      2.00000
    117      -5.0219      2.00000
    118      -5.0204      2.00000
    119      -4.8673      2.00000
    120      -4.8660      2.00000
    121      -4.8637      2.00000
    122      -4.8620      2.00000
    123      -4.6922      2.00000
    124      -4.6897      2.00000
    125      -4.6886      2.00000
    126      -4.6864      2.00000
    127      -4.6735      2.00000
    128      -4.6626      2.00000
    129      -4.6610      2.00000
    130      -4.6598      2.00000
    131      -4.6579      2.00000
    132      -4.5178      2.00000
    133      -4.3936      2.00000
    134      -4.3927      2.00000
    135      -4.3572      2.00000
    136      -4.3548      2.00000
    137      -4.2497      2.00000
    138      -4.1587      2.00000
    139      -4.1541      2.00000
    140      -4.0881      2.00000
    141      -4.0877      2.00000
    142      -4.0595      2.00000
    143      -4.0124      2.00000
    144      -3.9688      2.00000
    145      -3.8840      2.00000
    146      -3.7454      2.00000
    147      -3.7427      2.00000
    148      -3.6018      2.00000
    149      -3.6003      2.00000
    150      -3.4181      2.00000
    151      -3.4134      2.00000
    152      -3.4068      2.00000
    153      -3.4019      2.00000
    154      -3.3990      2.00000
    155      -3.3970      2.00000
    156      -3.3957      2.00000
    157      -3.3708      2.00000
    158      -3.3591      2.00000
    159      -3.3557      2.00000
    160      -3.3544      2.00000
    161      -3.3519      2.00000
    162      -3.3357      2.00000
    163      -3.0984      2.00000
    164      -3.0936      2.00000
    165      -3.0165      2.00000
    166      -2.9256      2.00000
    167      -2.9234      2.00000
    168      -2.8515      2.00000
    169      -2.8505      2.00000
    170      -2.8468      2.00000
    171      -2.8457      2.00000
    172      -2.6799      2.00000
    173      -2.6783      2.00000
    174      -2.6711      2.00000
    175      -2.6671      2.00000
    176      -2.6447      2.00000
    177      -2.5681      2.00000
    178      -2.5345      2.00000
    179      -2.5143      2.00000
    180      -2.5111      2.00000
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    379       5.4144     -0.00000
    380       5.4152     -0.00000
    381       5.4171     -0.00000
    382       5.4180     -0.00000
    383       5.6454     -0.00000
    384       5.6469     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.415  36.863  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
  0.000   0.000  -0.000   0.000   4.255  -0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
  0.000   0.000  -0.000   0.000   7.933  -0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002   0.000  -0.001   0.001  -0.000
 -2.060   0.881   0.001  -0.003  -0.000   0.000   0.000   0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.002   2.892  -0.000   0.000  -0.648   0.000
  0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153   0.000
 -0.000   0.000  -0.000   0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23708.79403-33816.99427 24151.86101    49.59984   -48.69374   101.71624
  Hartree 30581.25844-24639.67696 29890.47904    33.03735   -46.37799    72.55451
  E(xc)   -2173.95866 -2177.30864 -2170.87323     0.05561     0.02986     0.07946
  Local  -61716.92049 50948.05849-61377.13276   -80.91244    95.96352  -172.16008
  n-local  2964.82944  2972.16531  2983.25039     0.57796    -0.04731     0.71438
  augment  -398.07204  -385.37497  -397.87609    -0.05383    -0.02347    -0.08857
  Kinetic  6765.84589  6817.48348  6607.19222    -2.19093    -0.91963    -2.94845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.8723797    -19.2965466    -50.7483917      0.1135631     -0.0687563     -0.1325053
  in kB       -2.6047902     -8.5592993    -22.5102803      0.0503728     -0.0304980     -0.0587749
  external PRESSURE =     -11.2247899 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.180E-01 0.273E+02 0.176E+01   0.166E-01 -.272E+02 -.181E+01   0.206E-02 -.387E-01 0.737E-01   0.126E-04 -.285E-04 0.624E-04
   -.138E-01 -.163E+02 0.173E+01   0.128E-01 0.162E+02 -.168E+01   0.176E-02 0.601E-01 -.730E-01   -.547E-05 -.836E-04 0.682E-04
   -.306E-01 0.272E+02 0.162E+01   0.279E-01 -.271E+02 -.158E+01   0.339E-02 -.511E-01 -.745E-01   -.820E-06 0.637E-04 0.727E-04
   -.127E-01 -.166E+02 0.821E+00   0.113E-01 0.165E+02 -.858E+00   0.259E-02 0.553E-01 0.697E-01   0.265E-05 -.122E-03 -.112E-04
   0.134E+01 -.150E+03 -.378E+02   -.130E+01 0.148E+03 0.390E+02   -.386E-01 0.140E+01 -.120E+01   0.387E-03 0.170E-02 -.211E-03
   0.193E+01 0.166E+03 0.617E+02   -.192E+01 -.164E+03 -.629E+02   -.427E-02 -.141E+01 0.116E+01   0.682E-06 -.149E-02 0.697E-03
   0.200E+01 -.144E+03 0.654E+02   -.198E+01 0.142E+03 -.667E+02   -.197E-02 0.135E+01 0.125E+01   -.962E-03 0.122E-03 -.724E-03
   0.255E+01 0.169E+03 -.482E+02   -.248E+01 -.168E+03 0.495E+02   -.454E-01 -.136E+01 -.125E+01   -.718E-04 -.963E-03 -.325E-03
   0.401E-01 0.108E+03 0.678E+01   -.148E-01 -.108E+03 -.737E+01   -.265E-01 0.346E+00 0.589E+00   0.627E-04 -.949E-03 -.385E-04
   0.236E-01 -.100E+03 0.366E+01   -.121E-02 0.101E+03 -.309E+01   -.357E-01 -.365E+00 -.569E+00   0.153E-03 0.176E-02 0.187E-03
   -.325E-01 0.107E+03 0.198E+01   0.666E-01 -.107E+03 -.142E+01   -.174E-01 0.307E+00 -.560E+00   -.762E-03 -.628E-03 -.220E-03
   0.149E+00 -.103E+03 0.478E+01   -.102E+00 0.103E+03 -.533E+01   -.491E-01 -.329E+00 0.544E+00   -.284E-03 0.156E-02 0.164E-03
   -.234E-01 -.589E+02 0.336E+01   0.210E-01 0.588E+02 -.334E+01   0.541E-02 0.626E-01 0.120E-01   0.103E-03 0.395E-03 0.254E-03
   -.195E-01 0.712E+02 0.250E+01   0.987E-02 -.711E+02 -.249E+01   0.108E-01 -.120E-02 -.470E-01   0.900E-04 -.334E-03 -.556E-04
   -.627E-01 -.575E+02 0.343E+01   0.547E-01 0.574E+02 -.345E+01   0.953E-02 0.425E-01 -.186E-01   -.162E-03 0.326E-03 0.143E-03
   -.220E-01 0.719E+02 0.106E+01   0.220E-01 -.719E+02 -.103E+01   0.243E-02 -.143E-01 0.238E-01   -.407E-05 -.279E-03 0.359E-04
   -.247E-01 0.272E+02 -.842E+00   0.227E-01 -.272E+02 0.801E+00   0.165E-02 -.613E-01 0.704E-01   0.306E-04 0.113E-03 -.482E-04
   -.230E-01 -.144E+02 0.239E+00   0.218E-01 0.144E+02 -.200E+00   0.241E-02 0.531E-01 -.647E-01   0.222E-04 0.216E-04 -.375E-04
   -.744E-02 0.274E+02 -.146E+01   0.739E-02 -.273E+02 0.150E+01   0.144E-02 -.603E-01 -.662E-01   -.761E-05 0.592E-04 0.658E-04
   -.289E-01 -.147E+02 0.118E+01   0.270E-01 0.147E+02 -.122E+01   0.305E-02 0.575E-01 0.767E-01   0.854E-06 0.317E-04 -.302E-04
   0.270E+00 -.133E+03 -.577E+02   -.263E+00 0.131E+03 0.589E+02   -.392E-02 0.135E+01 -.125E+01   0.697E-04 0.209E-02 -.471E-03
   0.214E+01 0.151E+03 0.522E+02   -.206E+01 -.149E+03 -.534E+02   -.765E-01 -.139E+01 0.123E+01   0.603E-04 -.100E-02 0.268E-03
   0.144E+01 -.141E+03 0.400E+02   -.142E+01 0.140E+03 -.413E+02   -.274E-01 0.136E+01 0.127E+01   0.159E-03 0.103E-02 0.749E-05
   0.224E+01 0.153E+03 -.471E+02   -.222E+01 -.152E+03 0.484E+02   -.534E-02 -.138E+01 -.128E+01   -.976E-03 0.132E-03 0.156E-03
   -.268E-02 0.105E+03 -.247E+00   0.225E-01 -.105E+03 -.322E+00   -.213E-01 0.312E+00 0.576E+00   0.212E-03 -.895E-03 0.596E-04
   -.246E+00 -.895E+02 -.102E+01   0.262E+00 0.899E+02 0.159E+01   -.297E-01 -.293E+00 -.571E+00   0.187E-03 0.972E-03 -.530E-03
   0.165E+00 0.107E+03 -.596E+01   -.129E+00 -.107E+03 0.651E+01   -.348E-01 0.326E+00 -.547E+00   -.239E-03 -.798E-03 -.121E-03
   -.140E+00 -.917E+02 0.633E+01   0.154E+00 0.920E+02 -.688E+01   -.858E-02 -.314E+00 0.560E+00   -.346E-03 0.121E-02 -.158E-03
   -.385E-01 -.555E+02 -.169E+01   0.333E-01 0.555E+02 0.169E+01   0.860E-02 0.121E-01 0.485E-01   0.600E-04 0.111E-03 0.416E-04
   -.189E-01 0.686E+02 0.221E+00   0.233E-01 -.685E+02 -.239E+00   0.158E-02 -.326E-01 -.233E-01   0.744E-04 -.579E-04 -.151E-03
   -.272E-01 -.567E+02 -.263E+01   0.233E-01 0.566E+02 0.261E+01   0.600E-02 0.288E-01 -.249E-01   0.702E-04 0.283E-03 -.882E-04
   -.787E-01 0.689E+02 0.107E+01   0.630E-01 -.688E+02 -.105E+01   0.147E-01 -.264E-01 0.261E-01   -.231E-03 0.993E-04 -.439E-04
   -.891E-02 0.277E+02 -.102E+01   0.932E-02 -.277E+02 0.978E+00   0.543E-03 -.546E-01 0.780E-01   -.271E-06 -.171E-04 -.276E-04
   -.129E-01 -.159E+02 -.186E+01   0.124E-01 0.158E+02 0.190E+01   0.129E-02 0.608E-01 -.738E-01   0.949E-05 -.586E-04 -.163E-04
   -.135E-01 0.277E+02 -.623E-01   0.111E-01 -.277E+02 0.101E+00   0.239E-02 -.481E-01 -.777E-01   -.161E-05 -.104E-03 0.583E-04
   -.114E-01 -.153E+02 -.210E+01   0.102E-01 0.153E+02 0.206E+01   0.228E-02 0.518E-01 0.781E-01   0.814E-05 0.942E-06 -.128E-03
   0.188E+01 -.160E+03 -.606E+02   -.187E+01 0.158E+03 0.619E+02   -.619E-02 0.134E+01 -.124E+01   -.255E-04 0.162E-02 0.141E-03
   0.192E+01 0.163E+03 0.434E+02   -.191E+01 -.162E+03 -.447E+02   -.858E-03 -.135E+01 0.127E+01   0.430E-03 -.196E-02 0.612E-03
   0.237E+01 -.163E+03 0.506E+02   -.236E+01 0.161E+03 -.518E+02   -.268E-01 0.137E+01 0.126E+01   -.298E-03 0.511E-03 -.498E-03
   0.223E+01 0.160E+03 -.609E+02   -.222E+01 -.159E+03 0.622E+02   -.157E-01 -.139E+01 -.127E+01   -.132E-03 -.596E-03 0.388E-03
   0.108E+00 0.112E+03 -.524E+00   -.842E-01 -.112E+03 -.231E-01   -.221E-01 0.313E+00 0.561E+00   0.183E-04 -.793E-03 0.366E-03
   0.275E-01 -.995E+02 -.847E+01   -.467E-02 0.998E+02 0.903E+01   -.353E-01 -.294E+00 -.579E+00   0.104E-04 0.129E-02 0.431E-05
   0.215E-01 0.113E+03 -.220E+01   -.199E-01 -.113E+03 0.275E+01   -.233E-02 0.280E+00 -.575E+00   -.395E-04 -.663E-03 0.185E-03
   -.328E-01 -.961E+02 -.507E+01   0.437E-01 0.964E+02 0.450E+01   -.116E-01 -.328E+00 0.588E+00   -.406E-04 0.102E-02 -.410E-04
   0.202E-01 -.609E+02 -.235E+01   -.185E-01 0.608E+02 0.237E+01   0.332E-02 0.142E-01 0.459E-01   0.750E-05 0.260E-03 -.295E-05
   -.402E-02 0.713E+02 -.207E+01   0.231E-02 -.712E+02 0.204E+01   0.539E-02 -.507E-01 -.152E-01   0.597E-04 0.973E-04 -.442E-04
   -.143E-01 -.616E+02 -.270E+00   0.172E-02 0.615E+02 0.239E+00   0.116E-01 0.578E-01 -.198E-01   -.151E-03 0.181E-03 -.378E-04
   -.450E-02 0.705E+02 -.267E+01   -.592E-02 -.704E+02 0.270E+01   0.103E-01 -.640E-01 0.221E-01   -.564E-04 0.407E-07 0.381E-05
   0.162E-01 0.273E+02 0.177E+01   -.165E-01 -.273E+02 -.180E+01   0.198E-02 -.493E-01 0.629E-01   -.117E-05 0.919E-05 -.455E-04
   0.132E-01 -.163E+02 0.170E+01   -.144E-01 0.162E+02 -.167E+01   0.242E-02 0.577E-01 -.647E-01   0.951E-05 -.181E-03 0.123E-03
   0.297E-01 0.272E+02 0.164E+01   -.287E-01 -.271E+02 -.159E+01   0.559E-03 -.480E-01 -.784E-01   0.149E-04 0.928E-04 0.784E-04
   0.141E-01 -.166E+02 0.821E+00   -.131E-01 0.165E+02 -.861E+00   0.795E-03 0.572E-01 0.699E-01   -.396E-05 -.123E-03 -.474E-04
   0.400E+01 -.150E+03 -.365E+02   -.398E+01 0.148E+03 0.379E+02   -.179E-01 0.137E+01 -.134E+01   -.188E-03 0.141E-02 -.174E-03
   0.303E+01 0.165E+03 0.594E+02   -.304E+01 -.164E+03 -.608E+02   -.142E-02 -.135E+01 0.139E+01   -.144E-03 -.170E-03 -.987E-03
   0.276E+01 -.140E+03 0.660E+02   -.279E+01 0.139E+03 -.673E+02   0.136E-01 0.143E+01 0.129E+01   0.998E-03 0.199E-02 0.479E-03
   0.295E+01 0.168E+03 -.477E+02   -.294E+01 -.167E+03 0.490E+02   -.210E-01 -.138E+01 -.126E+01   0.602E-03 -.639E-03 0.109E-03
   0.463E+00 0.109E+03 0.695E+01   -.453E+00 -.110E+03 -.746E+01   0.282E-02 0.220E+00 0.516E+00   -.789E-04 -.173E-03 -.592E-03
   0.472E+00 -.101E+03 0.346E+01   -.454E+00 0.101E+03 -.294E+01   -.199E-01 -.289E+00 -.499E+00   -.117E-03 0.131E-02 -.168E-03
   0.731E+00 0.106E+03 0.231E+01   -.696E+00 -.106E+03 -.171E+01   -.521E-01 0.311E+00 -.608E+00   0.863E-03 -.541E-03 -.350E-03
   0.455E+00 -.103E+03 0.473E+01   -.442E+00 0.103E+03 -.529E+01   -.248E-01 -.324E+00 0.548E+00   0.263E-03 0.151E-02 0.918E-05
   0.717E-01 -.591E+02 0.337E+01   -.822E-01 0.590E+02 -.333E+01   0.103E-01 0.814E-01 -.490E-02   -.868E-04 -.444E-04 0.218E-03
   -.599E-02 0.714E+02 0.234E+01   -.150E-01 -.713E+02 -.238E+01   0.167E-01 -.393E-01 -.135E-01   -.453E-04 -.810E-04 -.884E-04
   0.106E+00 -.573E+02 0.350E+01   -.115E+00 0.573E+02 -.351E+01   0.821E-02 0.466E-01 -.277E-01   0.143E-03 0.812E-04 0.638E-04
   0.912E-01 0.720E+02 0.106E+01   -.961E-01 -.719E+02 -.104E+01   0.691E-02 -.369E-01 0.200E-01   0.321E-04 -.214E-03 0.281E-04
   0.237E-01 0.272E+02 -.826E+00   -.246E-01 -.272E+02 0.795E+00   0.168E-02 -.608E-01 0.643E-01   -.224E-04 0.228E-03 -.312E-04
   0.243E-01 -.145E+02 0.233E+00   -.236E-01 0.144E+02 -.205E+00   0.151E-02 0.593E-01 -.578E-01   -.143E-04 0.107E-03 0.416E-04
   0.986E-02 0.273E+02 -.146E+01   -.926E-02 -.273E+02 0.151E+01   0.600E-03 -.555E-01 -.688E-01   0.637E-05 0.125E-03 0.492E-04
   0.284E-01 -.147E+02 0.117E+01   -.285E-01 0.147E+02 -.123E+01   0.127E-02 0.587E-01 0.807E-01   -.514E-05 -.549E-04 -.219E-04
   0.452E+01 -.135E+03 -.571E+02   -.455E+01 0.134E+03 0.585E+02   0.356E-01 0.134E+01 -.132E+01   -.224E-04 0.899E-03 0.131E-03
   0.349E+01 0.151E+03 0.513E+02   -.349E+01 -.150E+03 -.526E+02   -.723E-02 -.143E+01 0.132E+01   0.437E-04 -.514E-03 0.643E-03
   0.408E+01 -.137E+03 0.389E+02   -.405E+01 0.135E+03 -.402E+02   -.413E-01 0.140E+01 0.127E+01   0.448E-04 0.982E-03 -.552E-04
   0.279E+01 0.151E+03 -.477E+02   -.281E+01 -.150E+03 0.490E+02   0.210E-01 -.146E+01 -.126E+01   0.110E-02 -.124E-02 -.245E-03
   0.551E+00 0.105E+03 -.228E+00   -.523E+00 -.106E+03 -.315E+00   -.294E-01 0.306E+00 0.559E+00   -.219E-03 -.715E-03 0.151E-03
   0.699E+00 -.904E+02 -.116E+01   -.679E+00 0.907E+02 0.171E+01   -.235E-01 -.264E+00 -.560E+00   -.118E-03 0.832E-03 0.196E-03
   0.417E+00 0.106E+03 -.573E+01   -.402E+00 -.106E+03 0.631E+01   -.206E-01 0.347E+00 -.582E+00   0.288E-03 -.676E-03 -.193E-03
   0.643E+00 -.906E+02 0.619E+01   -.607E+00 0.909E+02 -.677E+01   -.481E-01 -.325E+00 0.565E+00   0.270E-03 0.122E-02 0.309E-04
   0.761E-01 -.557E+02 -.157E+01   -.922E-01 0.556E+02 0.160E+01   0.140E-01 0.353E-01 0.273E-01   -.563E-04 0.316E-03 -.919E-04
   0.904E-01 0.687E+02 0.247E+00   -.985E-01 -.686E+02 -.280E+00   0.726E-02 -.409E-01 -.157E-01   -.112E-03 0.208E-03 -.281E-05
   0.107E+00 -.566E+02 -.263E+01   -.112E+00 0.565E+02 0.262E+01   0.816E-02 0.486E-01 -.245E-01   -.344E-04 0.269E-03 -.109E-03
   0.643E-01 0.687E+02 0.959E+00   -.786E-01 -.687E+02 -.971E+00   0.114E-01 -.612E-03 0.574E-01   0.338E-03 0.295E-03 -.387E-04
   0.121E-01 0.277E+02 -.102E+01   -.118E-01 -.277E+02 0.981E+00   0.150E-02 -.575E-01 0.745E-01   0.311E-05 -.442E-04 -.502E-04
   0.148E-01 -.159E+02 -.186E+01   -.153E-01 0.159E+02 0.190E+01   0.183E-02 0.622E-01 -.702E-01   -.760E-05 -.117E-03 -.500E-04
   0.124E-01 0.277E+02 -.643E-01   -.126E-01 -.277E+02 0.106E+00   0.949E-03 -.492E-01 -.776E-01   0.135E-04 -.302E-04 0.555E-04
   0.130E-01 -.153E+02 -.210E+01   -.123E-01 0.153E+02 0.206E+01   0.721E-03 0.576E-01 0.788E-01   0.354E-06 -.237E-04 -.104E-03
   0.286E+01 -.160E+03 -.604E+02   -.288E+01 0.159E+03 0.617E+02   0.709E-02 0.138E+01 -.125E+01   0.215E-03 0.148E-02 -.170E-03
   0.307E+01 0.164E+03 0.435E+02   -.308E+01 -.163E+03 -.448E+02   0.710E-02 -.141E+01 0.129E+01   -.415E-03 -.606E-03 0.528E-04
   0.305E+01 -.162E+03 0.506E+02   -.302E+01 0.161E+03 -.519E+02   -.335E-01 0.141E+01 0.127E+01   0.451E-03 0.117E-02 -.405E-03
   0.346E+01 0.159E+03 -.612E+02   -.340E+01 -.157E+03 0.625E+02   -.520E-01 -.144E+01 -.126E+01   0.293E-03 -.113E-02 0.104E-03
   0.489E+00 0.112E+03 -.544E+00   -.448E+00 -.112E+03 0.627E-03   -.429E-01 0.307E+00 0.566E+00   0.526E-05 -.743E-03 0.104E-03
   0.509E+00 -.997E+02 -.836E+01   -.469E+00 0.100E+03 0.892E+01   -.474E-01 -.305E+00 -.580E+00   -.295E-04 0.137E-02 -.313E-05
   0.390E+00 0.113E+03 -.215E+01   -.368E+00 -.113E+03 0.271E+01   -.200E-01 0.303E+00 -.555E+00   0.130E-03 -.733E-03 0.153E-03
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   0.360E+02 -.103E+03 0.109E+03   -.371E+02 0.106E+03 -.110E+03   0.109E+01 -.292E+01 0.171E+01   0.735E-03 -.531E-02 0.619E-03
   0.532E+02 -.390E+02 0.122E+03   -.546E+02 0.364E+02 -.123E+03   0.148E+01 0.264E+01 0.193E+01   0.433E-03 0.347E-02 -.605E-03
 -----------------------------------------------------------------------------------------------
   0.458E+03 -.508E+00 -.169E+01   0.284E-13 -.256E-11 0.142E-12   -.458E+03 0.682E+00 0.179E+01   0.538E-01 -.707E-02 0.465E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.001062      0.000094      0.025632
      0.00000     12.39458      3.05075         0.001203      0.014169     -0.027755
      1.93346     10.46111      5.78509         0.001060     -0.012274     -0.034965
      1.93346     12.39458      1.68358         0.001685      0.017153      0.031796
      0.03313     18.24262      4.40570         0.006234     -0.009157      0.019459
      0.03065      4.61389      3.06837         0.006235      0.006400     -0.013760
      1.96516     18.24522      5.79457         0.020252     -0.011620     -0.001623
      1.96122      4.60553      1.67491         0.019585      0.031498      0.006829
      0.00226      6.59281      4.40558        -0.000781      0.021235     -0.002723
      0.00498     16.26705      3.06341        -0.012728     -0.037078      0.004726
      1.93399      6.59100      5.79775         0.016431     -0.003261     -0.008478
      1.93715     16.26661      1.67029        -0.001672     -0.008019     -0.003217
      0.00000     14.32804      4.41792         0.003567     -0.018403      0.032387
      0.00000      8.52765      3.05075         0.001629      0.058112     -0.045792
      1.93346     14.32804      5.78509         0.001801     -0.032307     -0.044398
      1.93346      8.52765      1.68358         0.002851      0.047188      0.049972
      0.00000     10.46111      9.88659         0.000105     -0.014313      0.028596
      0.00000     12.39458      8.51942         0.001651      0.011668     -0.026074
      1.93346     10.46111     11.25376         0.001809     -0.016631     -0.028507
      1.93346     12.39458      7.15225         0.001531      0.016606      0.032004
      0.02986     18.23741      9.88019         0.003010     -0.012462      0.000408
      0.03574      4.61440      8.52660         0.001132      0.003105     -0.018605
      1.96275     18.24160     11.26705        -0.001541     -0.019606     -0.012815
      1.97048      4.61414      7.14210         0.008428     -0.014054     -0.008647
      0.00530      6.58936      9.87175        -0.000867      0.006258      0.005811
      0.00562     16.26284      8.53235        -0.013380      0.014753      0.000576
      1.93742      6.58928     11.26596         0.001558     -0.001472     -0.002438
      1.93713     16.26689      7.13860         0.005371     -0.010496      0.005715
      0.00000     14.32804      9.88659         0.003815     -0.050495      0.049208
      0.00000      8.52765      8.51942         0.006471      0.034813     -0.042758
      1.93346     14.32804     11.25376         0.002663     -0.047582     -0.042683
      1.93346      8.52765      7.15225        -0.000802      0.050461      0.045558
      0.00000     10.46111     15.35526         0.001379     -0.013135      0.038050
      0.00000     12.39458     13.98809         0.001185      0.017229     -0.033475
      1.93346     10.46111      0.31642         0.000413     -0.006533     -0.039490
      1.93346     12.39458     12.62092         0.001440      0.012522      0.037481
      0.03514     18.24140     15.34842         0.010126     -0.022402      0.030257
      0.03436      4.61605     13.99326         0.006758      0.010018     -0.015083
      1.97164     18.24442      0.32776        -0.008934     -0.015966     -0.019751
      1.97020      4.61030     12.60739        -0.004736      0.009474      0.017001
      0.00580      6.58948     15.34373         0.002511     -0.000716      0.014057
      0.00717     16.26529     14.00351        -0.012085     -0.006427     -0.014592
      1.93759      6.58810      0.33449        -0.000342     -0.014928     -0.023928
      1.93905     16.26375     12.60845        -0.000289      0.004289      0.015501
      0.00000     14.32804     15.35526         0.005402     -0.044504      0.061462
      0.00000      8.52765     13.98809         0.004170      0.033024     -0.038874
      1.93346     14.32804      0.31642        -0.000783     -0.025505     -0.051880
      1.93346      8.52765     12.62092         0.000276      0.023690      0.052787
      3.86693     10.46111      4.41792         0.002154     -0.003228      0.034110
      3.86693     12.39458      3.05075         0.001711      0.014455     -0.034098
      5.80039     10.46111      5.78509         0.002060     -0.008916     -0.028763
      5.80039     12.39458      1.68358         0.002240      0.015572      0.029165
      3.90035     18.24780      4.40780        -0.004697     -0.020237      0.006158
      3.89740      4.60336      3.05892        -0.012823      0.008732      0.010760
      5.83396     18.23740      5.79474        -0.021470      0.015288      0.005681
      5.83454      4.61133      1.67515        -0.015224      0.007668      0.007186
      3.86520      6.58859      4.40245         0.013399     -0.038340      0.001238
      3.86941     16.26707      3.06230        -0.001651      0.012338      0.016959
      5.80118      6.59596      5.79386        -0.015564     -0.006186     -0.005540
      5.80429     16.26454      1.67315        -0.010742     -0.003339     -0.009346
      3.86693     14.32804      4.41792         0.000195     -0.010345      0.037819
      3.86693      8.52765      3.05075        -0.003959      0.037939     -0.053460
      5.80039     14.32804      5.78509        -0.000333     -0.032550     -0.038289
      5.80039      8.52765      1.68358         0.002481      0.035677      0.040719
      3.86693     10.46111      9.88659         0.001237     -0.014397      0.032353
      3.86693     12.39458      8.51942         0.002649      0.013336     -0.030797
      5.80039     10.46111     11.25376         0.001630     -0.013102     -0.023807
      5.80039     12.39458      7.15225         0.001666      0.015109      0.026965
      3.89677     18.24438      9.88349         0.000653     -0.015450      0.002161
      3.90198      4.61283      8.53163        -0.004697      0.003547     -0.015098
      5.83251     18.23794     11.26960        -0.008387     -0.005800     -0.028013
      5.83200      4.62456      7.14184        -0.002288     -0.016507      0.001623
      3.86974      6.59022      9.87270        -0.000466     -0.004894      0.014799
      3.86926     16.26648      8.53511        -0.003515      0.023242     -0.012107
      5.80462      6.59443     11.26180        -0.004119     -0.000007      0.000072
      5.80419     16.26417      7.14296        -0.011023     -0.013814     -0.007842
      3.86693     14.32804      9.88659        -0.001734     -0.036564      0.050768
      3.86693      8.52765      8.51942        -0.000574      0.033567     -0.049416
      5.80039     14.32804     11.25376         0.003748     -0.039510     -0.038353
      5.80039      8.52765      7.15225        -0.002199      0.065635      0.045135
      3.86693     10.46111     15.35526         0.002222     -0.013286      0.039658
      3.86693     12.39458     13.98809         0.001785      0.017007     -0.034756
      5.80039     10.46111      0.31642         0.001151     -0.004827     -0.036512
      5.80039     12.39458     12.62092         0.001880      0.011519      0.034421
      3.90261     18.24258     15.34309        -0.007384     -0.017963      0.035180
      3.90316      4.61400     13.99554        -0.002324      0.000452     -0.014264
      5.83445     18.23983      0.32776        -0.005830     -0.015842     -0.026820
      5.83592      4.62077     12.60532         0.002124      0.000260      0.017840
      3.87033      6.58919     15.34307        -0.001707     -0.003986      0.022577
      3.87182     16.26474     14.00309        -0.006741     -0.006440     -0.021349
      5.80449      6.58918      0.32985         0.001693     -0.001915     -0.003754
      5.80614     16.26204     12.61260        -0.003543      0.004827      0.007629
      3.86693     14.32804     15.35526        -0.000090     -0.043352      0.065136
      3.86693      8.52765     13.98809        -0.001133      0.032509     -0.041809
      5.80039     14.32804      0.31642         0.002660     -0.025935     -0.050180
      5.80039      8.52765     12.62092         0.003537      0.038803      0.053715
      7.35545     24.92755      8.60742         0.011326     -0.012221     -0.073645
      0.10791      3.33216      4.16951         0.036049     -0.002396     -0.030779
      2.04007      3.31382      0.58508        -0.018871     -0.004243     -0.023146
      0.11866      3.31394      9.60610        -0.023606     -0.005883      0.024231
      2.05527      3.31294      6.06205         0.021026      0.018128      0.032318
      0.11006      3.31096     15.06837         0.023984      0.006684      0.007225
      2.05217      3.30906     11.52875        -0.003677     -0.008218     -0.015879
      3.97827      3.29651      4.13346         0.045576      0.030105     -0.031123
      5.91995      3.31486      0.59094        -0.021413     -0.021448     -0.039100
      3.98612      3.30497      9.60338         0.007446      0.011060      0.003897
      5.90806      3.33017      6.05217         0.039535     -0.003795      0.045564
      3.98718      3.31055     15.07356         0.021054      0.007491     -0.008687
      5.92255      3.32223     11.52288        -0.016786     -0.019630     -0.010706
      0.11123     19.53459      3.31684        -0.014552      0.016598     -0.034408
      2.04560     19.54144      6.87884        -0.004669      0.005795      0.001489
      0.10622     19.53826      8.80023         0.008521     -0.000587     -0.005222
      2.04053     19.54077     12.34783        -0.014720      0.010492      0.038354
      0.11183     19.54163     14.26880        -0.019518      0.019542     -0.038181
      2.05394     19.54458      1.40731        -0.020154      0.012981      0.032680
      3.98353     19.55647      3.33699         0.001821     -0.009179     -0.025625
      5.90801     19.53478      6.88113         0.022133      0.014220     -0.013239
      3.97667     19.55156      8.81059         0.016811     -0.013805     -0.004252
      5.91771     19.54212     12.34544        -0.020116      0.016946      0.029905
      3.98001     19.54186     14.26237        -0.001785      0.018649     -0.028771
      5.91494     19.54026      1.40734        -0.008269      0.025862      0.032003
      7.08971      3.28467      4.83407        -0.031212     -0.057851     -0.008248
      1.28544      3.25465     -0.07394         0.020719     -0.036962      0.014610
      7.09815      3.24828     10.26487         0.013995     -0.013906     -0.018224
      1.30067      3.25105      5.40539        -0.049924     -0.030195     -0.019553
      7.09183      3.24628     15.72745        -0.015261     -0.024589      0.009638
      1.29797      3.24005     10.87174        -0.001040     -0.012212      0.007008
      3.22528      3.22077      4.78914        -0.027656      0.006086      0.021056
      5.16603      3.24373     -0.06748         0.009641     -0.007797      0.032171
      3.23051      3.22770     10.25698        -0.001878     -0.001625      0.000989
      5.15226      3.25364      5.39864        -0.026234     -0.016799     -0.018770
      3.23002      3.23636     15.72446        -0.025163     -0.012955      0.017294
      5.16513      3.24396     10.87041         0.004423     -0.005668      0.008372
      7.09186     19.59366      2.65450         0.019688      0.030425      0.034740
      1.28778     19.60917      7.53056        -0.011199      0.029214      0.010770
      7.08556     19.60107      8.14299        -0.009371      0.023558     -0.002162
      1.28352     19.60926     13.00321         0.025751      0.014732     -0.018362
      7.08837     19.60968     13.61419         0.017734      0.014260      0.010028
      1.29876     19.61165      2.06465         0.004098      0.011844     -0.023300
      3.22894     19.63323      2.68150         0.010342     -0.009780      0.011269
      5.14936     19.60611      7.53171        -0.008279      0.011418      0.009280
      3.21832     19.62920      8.16106        -0.000950      0.001935     -0.011496
      5.15937     19.61849     12.99757         0.011368      0.002503     -0.014593
      3.22165     19.61278     13.60980         0.004159      0.008357      0.005364
      5.15960     19.61887      2.06224         0.008513     -0.000088     -0.014947
      6.85157     27.00362     10.46824         0.005432     -0.006551     -0.014169
      5.42460     26.26457     11.25296         0.074244     -0.001564     -0.049494
      7.04568     26.05425     11.96841        -0.017407      0.019286     -0.032932
      6.87999     23.61391     11.87843        -0.010324     -0.019169     -0.008900
      5.24848     23.67769     11.15755         0.068618     -0.010404     -0.042406
      6.56665     22.81187     10.31383         0.001661      0.008262      0.001990
      6.52803     27.14706      7.04930        -0.012721     -0.029904     -0.013843
      6.34526     26.32850      5.47274         0.003198      0.012172     -0.008539
      4.94479     26.47112      6.56812         0.016941      0.011821      0.009967
      4.77515     23.86284      6.47608        -0.023619     -0.013864      0.008465
      6.18578     23.90211      5.38607         0.001798     -0.011848     -0.029484
      6.25605     22.95527      6.89771        -0.021653      0.050005     -0.024270
      0.48669     26.14630      8.57320        -0.004042     -0.000717      0.004989
      0.30326     23.60203      8.48183         0.000831      0.012425      0.005649
      6.71496     24.91354     10.21887         0.025410     -0.009116     -0.043453
      6.42115     25.04394      7.14873         0.054550     -0.037408      0.042343
      6.49687     26.11264     11.00637        -0.079241      0.013366      0.042882
      6.33264     23.70040     10.91878        -0.081615     -0.001036     -0.008297
      6.04013     26.30350      6.53658        -0.031363      0.046215      0.081617
      5.88162     23.88994      6.44967         0.025375     -0.034185      0.131630
 -----------------------------------------------------------------------------------
    total drift:                               -0.070025      0.166670      0.112438


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7652645123 eV

  energy  without entropy=     -902.8554643392  energy(sigma->0) =     -902.79533112
 
 d Force = 0.6163912E-03[-0.511E-04, 0.128E-02]  d Energy = 0.6037142E-03 0.127E-04
 d Force = 0.4351097E+01[ 0.437E+01, 0.433E+01]  d Ewald  = 0.4351112E+01-0.145E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  122(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.8961239E-03  (-0.7909651E-01)
 number of electron     595.9999900 magnetization 
 augmentation part       -4.7246365 magnetization 

  free energy =  -0.902766156380E+03  energy without entropy=  -0.902856084737E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  122(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1482725E-02  (-0.1747420E-02)
 number of electron     595.9999900 magnetization 
 augmentation part       -4.7277630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0957
  1.0957

  free energy =  -0.902767639106E+03  energy without entropy=  -0.902859192259E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  122(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.4753383E-04  (-0.5462750E-04)
 number of electron     595.9999901 magnetization 
 augmentation part       -4.7292466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1896
  0.8214  1.5578

  free energy =  -0.902767591572E+03  energy without entropy=  -0.902855515500E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  122(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.1175073E-03  (-0.6242958E-04)
 number of electron     595.9999900 magnetization 
 augmentation part       -4.7260118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2296
  2.3417  0.9973  0.3498

  free energy =  -0.902767709079E+03  energy without entropy=  -0.902862010913E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  122(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1697532E-03  (-0.2753740E-04)
 number of electron     595.9999900 magnetization 
 augmentation part       -4.7274353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1926
  2.3906  1.0107  1.0107  0.3585

  free energy =  -0.902767539326E+03  energy without entropy=  -0.902858007653E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  122(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.8911877E-05  (-0.7382913E-05)
 number of electron     595.9999900 magnetization 
 augmentation part       -4.7274353 magnetization 

  free energy =  -0.902767548238E+03  energy without entropy=  -0.902857795880E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6471       2 -87.6477       3 -87.6480       4 -87.6489       5 -88.0258
       6 -88.0260       7 -88.0236       8 -88.0308       9 -87.6313      10 -87.6336
      11 -87.6343      12 -87.6338      13 -87.6563      14 -87.6547      15 -87.6555
      16 -87.6563      17 -87.6500      18 -87.6488      19 -87.6502      20 -87.6486
      21 -88.0187      22 -88.0274      23 -88.0196      24 -88.0244      25 -87.6339
      26 -87.6309      27 -87.6342      28 -87.6325      29 -87.6576      30 -87.6583
      31 -87.6580      32 -87.6569      33 -87.6491      34 -87.6493      35 -87.6496
      36 -87.6495      37 -88.0274      38 -88.0241      39 -88.0275      40 -88.0280
      41 -87.6352      42 -87.6331      43 -87.6353      44 -87.6321      45 -87.6559
      46 -87.6593      47 -87.6573      48 -87.6596      49 -87.6502      50 -87.6500
      51 -87.6462      52 -87.6481      53 -88.0282      54 -88.0334      55 -88.0282
      56 -88.0298      57 -87.6408      58 -87.6358      59 -87.6336      60 -87.6347
      61 -87.6594      62 -87.6596      63 -87.6555      64 -87.6581      65 -87.6513
      66 -87.6505      67 -87.6489      68 -87.6469      69 -88.0248      70 -88.0308
      71 -88.0221      72 -88.0299      73 -87.6337      74 -87.6360      75 -87.6313
      76 -87.6324      77 -87.6601      78 -87.6603      79 -87.6599      80 -87.6560
      81 -87.6502      82 -87.6504      83 -87.6490      84 -87.6489      85 -88.0308
      86 -88.0306      87 -88.0314      88 -88.0245      89 -87.6378      90 -87.6331
      91 -87.6351      92 -87.6322      93 -87.6576      94 -87.6612      95 -87.6579
      96 -87.6588      97 -86.2202      98 -74.8045      99 -74.8160     100 -74.8210
     101 -74.8090     102 -74.8225     103 -74.8245     104 -74.8265     105 -74.8252
     106 -74.8328     107 -74.8464     108 -74.8299     109 -74.8304     110 -74.8135
     111 -74.8077     112 -74.8061     113 -74.8134     114 -74.8214     115 -74.8149
     116 -74.8241     117 -74.8335     118 -74.8208     119 -74.8251     120 -74.8234
     121 -74.8418     122 -38.1371     123 -38.1935     124 -38.1998     125 -38.1742
     126 -38.2032     127 -38.2059     128 -38.2051     129 -38.2063     130 -38.2152
     131 -38.2081     132 -38.2154     133 -38.2088     134 -38.1780     135 -38.1960
     136 -38.1879     137 -38.1902     138 -38.2031     139 -38.1926     140 -38.2144
     141 -38.2170     142 -38.2155     143 -38.2051     144 -38.2003     145 -38.2242
     146 -34.9760     147 -34.6892     148 -34.7221     149 -34.7187     150 -34.6818
     151 -34.9565     152 -34.9657     153 -34.7274     154 -34.6733     155 -34.6670
     156 -34.7223     157 -34.9546     158 -33.4293     159 -33.4165     160 -66.0337
     161 -66.0228     162 -52.1118     163 -52.1030     164 -52.0966     165 -52.0897
 
 
 
 E-fermi :   2.2465     XC(G=0):  -6.8066     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5124      2.00000
      2     -19.5053      2.00000
      3     -19.4848      2.00000
      4     -19.4787      2.00000
      5     -19.4782      2.00000
      6     -19.4706      2.00000
      7     -19.0238      2.00000
      8     -19.0220      2.00000
      9     -19.0218      2.00000
     10     -19.0207      2.00000
     11     -19.0188      2.00000
     12     -19.0167      2.00000
     13     -19.0143      2.00000
     14     -19.0126      2.00000
     15     -19.0125      2.00000
     16     -19.0113      2.00000
     17     -19.0073      2.00000
     18     -19.0073      2.00000
     19     -18.6050      2.00000
     20     -18.6010      2.00000
     21     -18.5995      2.00000
     22     -18.5953      2.00000
     23     -18.5596      2.00000
     24     -18.5571      2.00000
     25     -15.4094      2.00000
     26     -15.1916      2.00000
     27     -10.4832      2.00000
     28     -10.4316      2.00000
     29     -10.2477      2.00000
     30      -9.9175      2.00000
     31      -9.7782      2.00000
     32      -9.7774      2.00000
     33      -9.4679      2.00000
     34      -9.4671      2.00000
     35      -9.4502      2.00000
     36      -9.0453      2.00000
     37      -9.0450      2.00000
     38      -8.9327      2.00000
     39      -8.7482      2.00000
     40      -8.6242      2.00000
     41      -8.6221      2.00000
     42      -8.4078      2.00000
     43      -8.4066      2.00000
     44      -8.3609      2.00000
     45      -8.2944      2.00000
     46      -8.2928      2.00000
     47      -8.2708      2.00000
     48      -8.2700      2.00000
     49      -8.1318      2.00000
     50      -8.1314      2.00000
     51      -8.1300      2.00000
     52      -8.1287      2.00000
     53      -8.1179      2.00000
     54      -8.1164      2.00000
     55      -8.1081      2.00000
     56      -8.0521      2.00000
     57      -8.0485      2.00000
     58      -8.0343      2.00000
     59      -8.0320      2.00000
     60      -8.0307      2.00000
     61      -8.0282      2.00000
     62      -8.0277      2.00000
     63      -8.0267      2.00000
     64      -7.8195      2.00000
     65      -7.8183      2.00000
     66      -7.8162      2.00000
     67      -7.8154      2.00000
     68      -7.7934      2.00000
     69      -7.7880      2.00000
     70      -7.6909      2.00000
     71      -7.4406      2.00000
     72      -7.4374      2.00000
     73      -7.4058      2.00000
     74      -7.4050      2.00000
     75      -7.4049      2.00000
     76      -7.4044      2.00000
     77      -7.2012      2.00000
     78      -7.1961      2.00000
     79      -7.1919      2.00000
     80      -7.1853      2.00000
     81      -6.9961      2.00000
     82      -6.9942      2.00000
     83      -6.9833      2.00000
     84      -6.8901      2.00000
     85      -6.8893      2.00000
     86      -6.7881      2.00000
     87      -6.7871      2.00000
     88      -6.7869      2.00000
     89      -6.7856      2.00000
     90      -6.4541      2.00000
     91      -6.1952      2.00000
     92      -6.1927      2.00000
     93      -6.1657      2.00000
     94      -6.1588      2.00000
     95      -6.1357      2.00000
     96      -6.1031      2.00000
     97      -6.0957      2.00000
     98      -6.0574      2.00000
     99      -6.0570      2.00000
    100      -6.0566      2.00000
    101      -6.0548      2.00000
    102      -6.0260      2.00000
    103      -5.6964      2.00000
    104      -5.4848      2.00000
    105      -5.4813      2.00000
    106      -5.4389      2.00000
    107      -5.4319      2.00000
    108      -5.3929      2.00000
    109      -5.3924      2.00000
    110      -5.3917      2.00000
    111      -5.3898      2.00000
    112      -5.1264      2.00000
    113      -5.1261      2.00000
    114      -5.1254      2.00000
    115      -5.1253      2.00000
    116      -5.0910      2.00000
    117      -5.0221      2.00000
    118      -5.0207      2.00000
    119      -4.8676      2.00000
    120      -4.8659      2.00000
    121      -4.8640      2.00000
    122      -4.8618      2.00000
    123      -4.6931      2.00000
    124      -4.6909      2.00000
    125      -4.6906      2.00000
    126      -4.6884      2.00000
    127      -4.6684      2.00000
    128      -4.6633      2.00000
    129      -4.6621      2.00000
    130      -4.6616      2.00000
    131      -4.6597      2.00000
    132      -4.5163      2.00000
    133      -4.3952      2.00000
    134      -4.3943      2.00000
    135      -4.3561      2.00000
    136      -4.3539      2.00000
    137      -4.2444      2.00000
    138      -4.1579      2.00000
    139      -4.1530      2.00000
    140      -4.0892      2.00000
    141      -4.0889      2.00000
    142      -4.0528      2.00000
    143      -4.0098      2.00000
    144      -3.9618      2.00000
    145      -3.8767      2.00000
    146      -3.7440      2.00000
    147      -3.7419      2.00000
    148      -3.6018      2.00000
    149      -3.6003      2.00000
    150      -3.4168      2.00000
    151      -3.4125      2.00000
    152      -3.4047      2.00000
    153      -3.3999      2.00000
    154      -3.3985      2.00000
    155      -3.3959      2.00000
    156      -3.3944      2.00000
    157      -3.3681      2.00000
    158      -3.3571      2.00000
    159      -3.3550      2.00000
    160      -3.3539      2.00000
    161      -3.3506      2.00000
    162      -3.3348      2.00000
    163      -3.0960      2.00000
    164      -3.0919      2.00000
    165      -3.0152      2.00000
    166      -2.9233      2.00000
    167      -2.9212      2.00000
    168      -2.8504      2.00000
    169      -2.8490      2.00000
    170      -2.8449      2.00000
    171      -2.8431      2.00000
    172      -2.6753      2.00000
    173      -2.6743      2.00000
    174      -2.6673      2.00000
    175      -2.6657      2.00000
    176      -2.6425      2.00000
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    374       5.3216     -0.00000
    375       5.3521     -0.00000
    376       5.3553     -0.00000
    377       5.3558     -0.00000
    378       5.3575     -0.00000
    379       5.4141     -0.00000
    380       5.4141     -0.00000
    381       5.4159     -0.00000
    382       5.4172     -0.00000
    383       5.6442     -0.00000
    384       5.6457     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.415  36.863  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
  0.000   0.000  -0.000   0.000   4.255  -0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.802   0.000
  0.000   0.000  -0.000   0.000   7.933  -0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002   0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.003  -0.000   0.000   0.000   0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.002   2.892  -0.000   0.000  -0.648   0.000
  0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153   0.000
  0.000   0.000  -0.000   0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23706.23395-33815.05050 24146.23775    49.17516   -47.75942   101.79324
  Hartree 30576.74814-24635.74668 29885.16513    32.79975   -45.98172    72.43560
  E(xc)   -2173.91866 -2177.23308 -2170.80876     0.05526     0.03423     0.07665
  Local  -61709.83970 50941.93199-61366.16919   -80.29183    94.81899  -172.03167
  n-local  2965.34894  2971.92243  2983.33443     0.58037    -0.05628     0.71649
  augment  -398.08773  -385.36880  -397.89847    -0.05331    -0.03216    -0.09118
  Kinetic  6765.48121  6817.31222  6606.64496    -2.14993    -1.07741    -2.92019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.6828427    -19.8814184    -51.1431315      0.1154754     -0.0537744     -0.0210633
  in kB       -2.5207179     -8.8187287    -22.6853736      0.0512210     -0.0238525     -0.0093430
  external PRESSURE =     -11.3416067 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.167E-01 0.273E+02 0.175E+01   0.154E-01 -.272E+02 -.179E+01   0.217E-02 -.397E-01 0.723E-01   0.185E-04 -.648E-04 -.125E-03
   -.128E-01 -.163E+02 0.173E+01   0.115E-01 0.162E+02 -.168E+01   0.195E-02 0.599E-01 -.719E-01   -.546E-05 -.148E-05 0.605E-04
   -.352E-01 0.272E+02 0.161E+01   0.327E-01 -.272E+02 -.157E+01   0.341E-02 -.507E-01 -.751E-01   -.519E-04 0.723E-04 -.579E-05
   -.163E-01 -.166E+02 0.823E+00   0.154E-01 0.165E+02 -.860E+00   0.241E-02 0.554E-01 0.696E-01   -.589E-04 -.190E-03 -.369E-04
   0.140E+01 -.150E+03 -.376E+02   -.136E+01 0.149E+03 0.389E+02   -.421E-01 0.144E+01 -.123E+01   0.179E-03 0.192E-02 0.255E-03
   0.201E+01 0.166E+03 0.617E+02   -.200E+01 -.164E+03 -.628E+02   -.966E-03 -.141E+01 0.117E+01   0.258E-03 -.230E-02 0.968E-03
   0.194E+01 -.144E+03 0.653E+02   -.192E+01 0.142E+03 -.666E+02   -.104E-03 0.136E+01 0.127E+01   -.794E-03 -.223E-03 -.513E-03
   0.259E+01 0.169E+03 -.480E+02   -.252E+01 -.168E+03 0.493E+02   -.487E-01 -.140E+01 -.129E+01   -.140E-03 -.136E-02 -.488E-04
   0.359E-01 0.108E+03 0.676E+01   -.135E-01 -.108E+03 -.735E+01   -.227E-01 0.343E+00 0.582E+00   0.914E-05 -.943E-03 -.192E-03
   0.444E-01 -.100E+03 0.368E+01   -.220E-01 0.101E+03 -.311E+01   -.371E-01 -.369E+00 -.572E+00   0.120E-03 0.109E-02 0.670E-03
   -.793E-01 0.107E+03 0.193E+01   0.110E+00 -.107E+03 -.138E+01   -.106E-01 0.321E+00 -.554E+00   -.498E-03 -.110E-02 -.508E-03
   0.134E+00 -.103E+03 0.479E+01   -.874E-01 0.103E+03 -.533E+01   -.448E-01 -.340E+00 0.539E+00   -.372E-03 0.889E-03 0.389E-03
   -.181E-01 -.589E+02 0.337E+01   0.161E-01 0.588E+02 -.334E+01   0.510E-02 0.643E-01 0.932E-02   0.771E-04 0.432E-03 0.135E-03
   -.894E-02 0.711E+02 0.249E+01   0.590E-03 -.711E+02 -.249E+01   0.103E-01 -.507E-03 -.462E-01   0.641E-04 -.479E-03 0.919E-04
   -.702E-01 -.574E+02 0.341E+01   0.629E-01 0.574E+02 -.344E+01   0.890E-02 0.479E-01 -.147E-01   -.131E-03 0.477E-03 0.134E-03
   -.231E-01 0.719E+02 0.108E+01   0.238E-01 -.719E+02 -.105E+01   0.227E-02 -.195E-01 0.199E-01   -.839E-04 -.146E-03 0.136E-03
   -.231E-01 0.273E+02 -.842E+00   0.211E-01 -.272E+02 0.802E+00   0.178E-02 -.615E-01 0.698E-01   0.287E-04 0.261E-03 0.897E-05
   -.220E-01 -.144E+02 0.235E+00   0.209E-01 0.144E+02 -.197E+00   0.235E-02 0.536E-01 -.639E-01   0.189E-04 0.309E-04 0.604E-04
   -.896E-02 0.274E+02 -.146E+01   0.886E-02 -.274E+02 0.150E+01   0.170E-02 -.601E-01 -.669E-01   -.112E-04 0.311E-03 0.912E-04
   -.301E-01 -.147E+02 0.117E+01   0.281E-01 0.147E+02 -.122E+01   0.310E-02 0.575E-01 0.773E-01   0.108E-04 0.156E-03 -.336E-04
   0.276E+00 -.133E+03 -.576E+02   -.272E+00 0.131E+03 0.588E+02   -.544E-02 0.137E+01 -.128E+01   0.581E-04 0.206E-02 -.146E-02
   0.208E+01 0.151E+03 0.520E+02   -.201E+01 -.149E+03 -.532E+02   -.660E-01 -.142E+01 0.127E+01   -.266E-03 -.223E-02 -.288E-03
   0.147E+01 -.141E+03 0.399E+02   -.144E+01 0.140E+03 -.411E+02   -.247E-01 0.139E+01 0.130E+01   0.113E-03 0.785E-03 -.207E-03
   0.224E+01 0.153E+03 -.472E+02   -.222E+01 -.152E+03 0.484E+02   -.579E-02 -.137E+01 -.127E+01   -.663E-03 -.877E-03 0.561E-05
   0.540E-02 0.105E+03 -.231E+00   0.149E-01 -.105E+03 -.334E+00   -.228E-01 0.321E+00 0.566E+00   0.229E-03 -.929E-03 -.193E-03
   -.241E+00 -.895E+02 -.106E+01   0.257E+00 0.898E+02 0.163E+01   -.310E-01 -.299E+00 -.562E+00   0.119E-03 0.120E-02 -.669E-03
   0.156E+00 0.107E+03 -.597E+01   -.121E+00 -.107E+03 0.651E+01   -.325E-01 0.332E+00 -.537E+00   -.190E-03 -.653E-03 -.337E-03
   -.149E+00 -.916E+02 0.631E+01   0.162E+00 0.919E+02 -.687E+01   -.875E-02 -.330E+00 0.557E+00   -.875E-05 0.140E-02 -.165E-03
   -.377E-01 -.555E+02 -.167E+01   0.324E-01 0.555E+02 0.168E+01   0.881E-02 0.204E-01 0.428E-01   0.177E-04 0.330E-05 0.638E-04
   -.127E-01 0.686E+02 0.198E+00   0.166E-01 -.685E+02 -.220E+00   0.205E-02 -.393E-01 -.180E-01   0.969E-04 0.112E-03 -.129E-03
   -.225E-01 -.567E+02 -.264E+01   0.189E-01 0.566E+02 0.263E+01   0.581E-02 0.347E-01 -.214E-01   0.104E-03 -.428E-04 -.158E-03
   -.899E-01 0.689E+02 0.107E+01   0.745E-01 -.688E+02 -.105E+01   0.147E-01 -.359E-01 0.197E-01   -.180E-03 0.134E-03 -.161E-03
   -.792E-02 0.277E+02 -.101E+01   0.825E-02 -.277E+02 0.968E+00   0.659E-03 -.542E-01 0.778E-01   0.429E-05 0.196E-03 0.610E-04
   -.121E-01 -.159E+02 -.186E+01   0.117E-01 0.158E+02 0.190E+01   0.123E-02 0.612E-01 -.737E-01   0.773E-05 -.133E-03 -.385E-04
   -.143E-01 0.277E+02 -.545E-01   0.118E-01 -.277E+02 0.932E-01   0.267E-02 -.482E-01 -.776E-01   -.141E-04 0.263E-04 0.118E-03
   -.113E-01 -.153E+02 -.209E+01   0.101E-01 0.153E+02 0.205E+01   0.233E-02 0.518E-01 0.784E-01   0.138E-05 -.323E-04 -.163E-03
   0.189E+01 -.160E+03 -.604E+02   -.188E+01 0.158E+03 0.617E+02   -.186E-02 0.140E+01 -.130E+01   -.109E-03 0.125E-03 0.193E-04
   0.200E+01 0.163E+03 0.434E+02   -.200E+01 -.162E+03 -.446E+02   -.914E-02 -.136E+01 0.128E+01   0.700E-03 -.162E-02 0.750E-03
   0.237E+01 -.163E+03 0.504E+02   -.235E+01 0.162E+03 -.517E+02   -.245E-01 0.142E+01 0.130E+01   -.459E-03 -.680E-03 0.727E-04
   0.223E+01 0.160E+03 -.607E+02   -.222E+01 -.159E+03 0.620E+02   -.106E-01 -.142E+01 -.130E+01   -.192E-03 -.368E-03 0.412E-03
   0.122E+00 0.112E+03 -.465E+00   -.984E-01 -.112E+03 -.809E-01   -.217E-01 0.321E+00 0.552E+00   0.217E-03 -.813E-03 0.816E-03
   0.233E-01 -.995E+02 -.847E+01   -.104E-02 0.998E+02 0.904E+01   -.307E-01 -.302E+00 -.573E+00   -.494E-05 0.619E-03 -.182E-03
   0.224E-01 0.113E+03 -.218E+01   -.213E-01 -.113E+03 0.273E+01   -.347E-02 0.288E+00 -.566E+00   0.697E-04 -.954E-03 0.394E-03
   -.225E-01 -.961E+02 -.508E+01   0.336E-01 0.964E+02 0.451E+01   -.168E-01 -.334E+00 0.583E+00   0.505E-04 0.673E-03 -.293E-03
   0.213E-01 -.609E+02 -.233E+01   -.200E-01 0.608E+02 0.235E+01   0.341E-02 0.217E-01 0.408E-01   0.234E-05 -.187E-03 0.743E-04
   0.420E-02 0.714E+02 -.207E+01   -.556E-02 -.713E+02 0.204E+01   0.532E-02 -.613E-01 -.776E-02   0.106E-03 0.546E-03 0.706E-05
   -.271E-01 -.616E+02 -.281E+00   0.133E-01 0.615E+02 0.248E+00   0.125E-01 0.660E-01 -.146E-01   -.195E-03 -.196E-03 0.210E-04
   -.880E-02 0.705E+02 -.264E+01   -.287E-02 -.705E+02 0.268E+01   0.113E-01 -.701E-01 0.185E-01   -.642E-04 0.360E-03 -.442E-04
   0.153E-01 0.274E+02 0.176E+01   -.156E-01 -.273E+02 -.179E+01   0.214E-02 -.497E-01 0.626E-01   -.256E-05 0.959E-04 -.140E-03
   0.121E-01 -.163E+02 0.171E+01   -.130E-01 0.162E+02 -.167E+01   0.227E-02 0.576E-01 -.643E-01   0.318E-05 -.208E-03 0.434E-04
   0.345E-01 0.272E+02 0.163E+01   -.339E-01 -.271E+02 -.157E+01   0.945E-03 -.472E-01 -.789E-01   0.706E-04 0.105E-03 -.235E-04
   0.176E-01 -.166E+02 0.823E+00   -.170E-01 0.165E+02 -.863E+00   0.101E-02 0.567E-01 0.701E-01   0.532E-04 -.206E-03 -.620E-04
   0.395E+01 -.150E+03 -.365E+02   -.394E+01 0.148E+03 0.378E+02   -.152E-01 0.137E+01 -.134E+01   -.160E-03 0.134E-02 0.202E-03
   0.304E+01 0.165E+03 0.593E+02   -.304E+01 -.164E+03 -.607E+02   -.240E-02 -.134E+01 0.138E+01   0.160E-03 -.603E-03 -.593E-03
   0.290E+01 -.140E+03 0.661E+02   -.294E+01 0.139E+03 -.673E+02   0.108E-01 0.142E+01 0.128E+01   0.103E-02 0.285E-02 0.134E-02
   0.295E+01 0.168E+03 -.476E+02   -.295E+01 -.167E+03 0.489E+02   -.124E-01 -.140E+01 -.129E+01   0.252E-03 -.140E-02 0.377E-03
   0.441E+00 0.109E+03 0.689E+01   -.430E+00 -.110E+03 -.741E+01   0.129E-02 0.231E+00 0.513E+00   0.754E-04 -.961E-03 -.429E-03
   0.459E+00 -.101E+03 0.346E+01   -.439E+00 0.101E+03 -.295E+01   -.214E-01 -.309E+00 -.492E+00   -.722E-04 0.131E-02 0.398E-03
   0.755E+00 0.106E+03 0.227E+01   -.719E+00 -.106E+03 -.167E+01   -.580E-01 0.322E+00 -.596E+00   0.607E-03 -.106E-02 -.797E-03
   0.463E+00 -.103E+03 0.473E+01   -.451E+00 0.103E+03 -.529E+01   -.252E-01 -.336E+00 0.543E+00   0.268E-03 0.866E-03 0.276E-03
   0.655E-01 -.591E+02 0.341E+01   -.764E-01 0.590E+02 -.336E+01   0.105E-01 0.961E-01 -.157E-01   -.842E-04 -.599E-04 0.453E-03
   -.384E-02 0.714E+02 0.230E+01   -.174E-01 -.713E+02 -.234E+01   0.168E-01 -.481E-01 -.691E-02   0.230E-04 -.143E-03 -.177E-03
   0.113E+00 -.573E+02 0.348E+01   -.123E+00 0.573E+02 -.350E+01   0.852E-02 0.548E-01 -.221E-01   0.125E-03 0.244E-03 0.585E-04
   0.992E-01 0.720E+02 0.107E+01   -.105E+00 -.719E+02 -.105E+01   0.780E-02 -.427E-01 0.163E-01   0.110E-03 -.115E-03 0.151E-03
   0.223E-01 0.273E+02 -.827E+00   -.230E-01 -.272E+02 0.795E+00   0.188E-02 -.614E-01 0.643E-01   -.251E-04 0.389E-03 0.193E-05
   0.234E-01 -.145E+02 0.231E+00   -.228E-01 0.144E+02 -.203E+00   0.163E-02 0.596E-01 -.582E-01   -.147E-04 0.160E-03 0.147E-03
   0.112E-01 0.274E+02 -.146E+01   -.108E-01 -.273E+02 0.150E+01   0.814E-03 -.554E-01 -.691E-01   0.136E-04 0.392E-03 0.757E-04
   0.293E-01 -.147E+02 0.117E+01   -.295E-01 0.146E+02 -.122E+01   0.145E-02 0.593E-01 0.808E-01   -.155E-04 0.936E-04 -.120E-04
   0.456E+01 -.135E+03 -.571E+02   -.459E+01 0.134E+03 0.584E+02   0.299E-01 0.135E+01 -.133E+01   0.212E-03 0.537E-03 -.662E-03
   0.353E+01 0.151E+03 0.513E+02   -.353E+01 -.150E+03 -.526E+02   -.476E-02 -.143E+01 0.133E+01   0.100E-03 -.151E-02 -.103E-03
   0.405E+01 -.137E+03 0.388E+02   -.402E+01 0.135E+03 -.401E+02   -.370E-01 0.142E+01 0.130E+01   -.268E-03 0.566E-03 -.653E-03
   0.295E+01 0.151E+03 -.477E+02   -.297E+01 -.150E+03 0.489E+02   0.138E-01 -.144E+01 -.125E+01   0.128E-02 -.277E-02 -.557E-03
   0.531E+00 0.105E+03 -.211E+00   -.503E+00 -.105E+03 -.332E+00   -.248E-01 0.317E+00 0.548E+00   -.243E-03 -.931E-03 0.367E-05
   0.692E+00 -.903E+02 -.115E+01   -.672E+00 0.906E+02 0.170E+01   -.242E-01 -.274E+00 -.556E+00   -.847E-04 0.115E-02 -.179E-03
   0.417E+00 0.106E+03 -.576E+01   -.401E+00 -.106E+03 0.634E+01   -.229E-01 0.352E+00 -.571E+00   0.204E-03 -.518E-03 -.445E-03
   0.650E+00 -.906E+02 0.620E+01   -.613E+00 0.909E+02 -.677E+01   -.469E-01 -.336E+00 0.558E+00   -.231E-04 0.143E-02 0.957E-04
   0.737E-01 -.557E+02 -.157E+01   -.907E-01 0.556E+02 0.159E+01   0.145E-01 0.417E-01 0.236E-01   -.564E-04 0.262E-03 -.155E-03
   0.851E-01 0.687E+02 0.225E+00   -.941E-01 -.686E+02 -.260E+00   0.822E-02 -.525E-01 -.932E-02   -.143E-03 0.452E-03 -.784E-04
   0.109E+00 -.566E+02 -.265E+01   -.113E+00 0.565E+02 0.263E+01   0.754E-02 0.546E-01 -.205E-01   -.337E-04 -.371E-04 -.193E-03
   0.905E-01 0.688E+02 0.970E+00   -.103E+00 -.687E+02 -.977E+00   0.102E-01 -.161E-01 0.472E-01   0.308E-03 0.341E-03 -.163E-03
   0.109E-01 0.278E+02 -.101E+01   -.108E-01 -.277E+02 0.971E+00   0.181E-02 -.572E-01 0.749E-01   0.487E-05 0.143E-03 0.264E-04
   0.138E-01 -.159E+02 -.186E+01   -.145E-01 0.158E+02 0.190E+01   0.195E-02 0.629E-01 -.703E-01   -.714E-05 -.176E-03 -.581E-04
   0.136E-01 0.277E+02 -.565E-01   -.136E-01 -.277E+02 0.978E-01   0.956E-03 -.500E-01 -.772E-01   0.260E-04 0.799E-04 0.119E-03
   0.133E-01 -.153E+02 -.210E+01   -.125E-01 0.153E+02 0.206E+01   0.698E-03 0.580E-01 0.788E-01   0.807E-05 -.603E-04 -.143E-03
   0.290E+01 -.160E+03 -.602E+02   -.291E+01 0.159E+03 0.615E+02   0.827E-02 0.142E+01 -.129E+01   0.139E-03 -.631E-04 -.156E-03
   0.303E+01 0.164E+03 0.435E+02   -.304E+01 -.163E+03 -.448E+02   0.346E-02 -.140E+01 0.129E+01   -.342E-03 -.249E-04 -.226E-04
   0.312E+01 -.162E+03 0.504E+02   -.309E+01 0.161E+03 -.517E+02   -.323E-01 0.144E+01 0.131E+01   0.365E-03 -.429E-03 -.135E-03
   0.343E+01 0.159E+03 -.611E+02   -.338E+01 -.157E+03 0.624E+02   -.464E-01 -.144E+01 -.128E+01   0.122E-03 -.120E-02 -.112E-03
   0.458E+00 0.112E+03 -.498E+00   -.419E+00 -.112E+03 -.484E-01   -.420E-01 0.320E+00 0.559E+00   -.171E-03 -.792E-03 0.659E-03
   0.485E+00 -.997E+02 -.837E+01   -.448E+00 0.100E+03 0.893E+01   -.437E-01 -.312E+00 -.571E+00   -.125E-03 0.670E-03 -.356E-03
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 -----------------------------------------------------------------------------------------------
   0.458E+03 -.850E+00 -.146E+01   -.213E-12 0.393E-11 -.199E-12   -.458E+03 0.102E+01 0.158E+01   0.560E-01 -.157E-01 0.104E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.001150      0.000158      0.026315
      0.00000     12.39458      3.05075         0.000977      0.014247     -0.028496
      1.93346     10.46111      5.78509         0.001148     -0.012332     -0.034619
      1.93346     12.39458      1.68358         0.001743      0.016975      0.031566
      0.03287     18.24210      4.40656         0.002364      0.011895     -0.008401
      0.03063      4.61390      3.06807         0.008418      0.006001     -0.006740
      1.96472     18.24465      5.79371         0.020312      0.002710      0.025167
      1.96109      4.60607      1.67555         0.019205      0.008625     -0.022447
      0.00328      6.59264      4.40493         0.000008      0.019131     -0.006922
      0.00492     16.26741      3.06383        -0.014294     -0.038169      0.004814
      1.93433      6.59041      5.79718         0.020331      0.004877      0.000473
      1.93664     16.26707      1.67084         0.001764     -0.016286     -0.010627
      0.00000     14.32804      4.41792         0.003402     -0.018626      0.032700
      0.00000      8.52765      3.05075         0.002356      0.059614     -0.048166
      1.93346     14.32804      5.78509         0.001847     -0.028390     -0.041081
      1.93346      8.52765      1.68358         0.003237      0.044578      0.047476
      0.00000     10.46111      9.88659         0.000103     -0.014421      0.028958
      0.00000     12.39458      8.51942         0.001666      0.011903     -0.026527
      1.93346     10.46111     11.25376         0.001906     -0.016584     -0.028121
      1.93346     12.39458      7.15225         0.001384      0.016749      0.031475
      0.02976     18.23801      9.88034        -0.000511      0.000869     -0.019326
      0.03559      4.61435      8.52609         0.000154     -0.013172      0.004167
      1.96221     18.24124     11.26654         0.001605      0.001022      0.013302
      1.97007      4.61419      7.14222         0.009724     -0.008362     -0.009493
      0.00562      6.58867      9.87179        -0.001969      0.012852      0.000242
      0.00572     16.26348      8.53221        -0.014544      0.011306      0.005198
      1.93739      6.58878     11.26551         0.003095      0.001740      0.007003
      1.93711     16.26760      7.13877         0.004363     -0.021326     -0.000767
      0.00000     14.32804      9.88659         0.003826     -0.046244      0.047284
      0.00000      8.52765      8.51942         0.006369      0.030756     -0.041185
      1.93346     14.32804     11.25376         0.002571     -0.044816     -0.040216
      1.93346      8.52765      7.15225        -0.000577      0.046270      0.041443
      0.00000     10.46111     15.35526         0.001313     -0.013336      0.038202
      0.00000     12.39458     13.98809         0.001102      0.017362     -0.033551
      1.93346     10.46111      0.31642         0.000445     -0.006454     -0.039508
      1.93346     12.39458     12.62092         0.001438      0.012640      0.037190
      0.03492     18.24101     15.34942         0.008574      0.010737     -0.018105
      0.03499      4.61559     13.99337        -0.000627     -0.000418      0.001141
      1.97112     18.24341      0.32694        -0.009920      0.016785      0.022226
      1.97006      4.61053     12.60813        -0.000635     -0.001041     -0.004942
      0.00626      6.58880     15.34425         0.002706      0.003592      0.006473
      0.00714     16.26601     14.00328        -0.008123     -0.013903     -0.009308
      1.93816      6.58764      0.33422        -0.001914     -0.007388     -0.015259
      1.93929     16.26411     12.60883        -0.005416      0.000417      0.008828
      0.00000     14.32804     15.35526         0.004961     -0.040101      0.058719
      0.00000      8.52765     13.98809         0.004384      0.028278     -0.035557
      1.93346     14.32804      0.31642        -0.001224     -0.022032     -0.048545
      1.93346      8.52765     12.62092        -0.000160      0.019507      0.049696
      3.86693     10.46111      4.41792         0.002195     -0.003277      0.034315
      3.86693     12.39458      3.05075         0.001668      0.014771     -0.034420
      5.80039     10.46111      5.78509         0.001955     -0.008901     -0.028650
      5.80039     12.39458      1.68358         0.001989      0.015481      0.028919
      3.90013     18.24787      4.40864        -0.003884     -0.006739     -0.009566
      3.89729      4.60339      3.05787        -0.008444      0.008357      0.020476
      5.83383     18.23783      5.79459        -0.022069      0.006709      0.010935
      5.83476      4.61173      1.67604        -0.014795     -0.007569     -0.015141
      3.86593      6.58758      4.40246         0.012869     -0.030122     -0.004289
      3.86935     16.26843      3.06195        -0.001627     -0.002699      0.025445
      5.80261      6.59539      5.79258        -0.021663     -0.000443      0.003622
      5.80449     16.26521      1.67368        -0.012472     -0.013009     -0.016644
      3.86693     14.32804      4.41792        -0.000131     -0.002677      0.032542
      3.86693      8.52765      3.05075        -0.004070      0.032788     -0.050544
      5.80039     14.32804      5.78509        -0.000703     -0.027904     -0.035570
      5.80039      8.52765      1.68358         0.002504      0.032833      0.038516
      3.86693     10.46111      9.88659         0.001397     -0.014350      0.031985
      3.86693     12.39458      8.51942         0.002600      0.013374     -0.030601
      5.80039     10.46111     11.25376         0.001488     -0.013194     -0.023687
      5.80039     12.39458      7.15225         0.001534      0.015336      0.026851
      3.89646     18.24368      9.88414         0.001127     -0.006386     -0.010477
      3.90165      4.61261      8.53114        -0.001246     -0.001213     -0.003681
      5.83235     18.23776     11.26850        -0.007578      0.013632     -0.000550
      5.83215      4.62465      7.14221         0.000089     -0.005932      0.005035
      3.87007      6.58934      9.87332         0.002679      0.000543      0.004218
      3.86921     16.26688      8.53472        -0.004118      0.018330     -0.006491
      5.80524      6.59367     11.26160        -0.007004      0.002560      0.009955
      5.80419     16.26485      7.14322        -0.010146     -0.020109     -0.014368
      3.86693     14.32804      9.88659        -0.002242     -0.033282      0.047990
      3.86693      8.52765      8.51942        -0.000632      0.026131     -0.045166
      5.80039     14.32804     11.25376         0.004001     -0.036568     -0.036012
      5.80039      8.52765      7.15225        -0.001567      0.058949      0.039507
      3.86693     10.46111     15.35526         0.002176     -0.013285      0.039397
      3.86693     12.39458     13.98809         0.001626      0.017018     -0.034433
      5.80039     10.46111      0.31642         0.001297     -0.004652     -0.036508
      5.80039     12.39458     12.62092         0.001738      0.011690      0.034331
      3.90185     18.24207     15.34414        -0.000828      0.005214     -0.005026
      3.90314      4.61415     13.99531        -0.001068     -0.006761     -0.002675
      5.83410     18.23884      0.32628        -0.002917      0.006552      0.011523
      5.83619      4.62011     12.60642         0.003478     -0.005986     -0.001102
      3.87085      6.58865     15.34380        -0.002874      0.002492      0.012400
      3.87211     16.26542     14.00241        -0.006252     -0.012464     -0.012307
      5.80510      6.58868      0.32967         0.001433      0.002533      0.004582
      5.80660     16.26267     12.61260        -0.005811      0.000669      0.002952
      3.86693     14.32804     15.35526         0.000191     -0.037680      0.060957
      3.86693      8.52765     13.98809        -0.000851      0.027848     -0.037886
      5.80039     14.32804      0.31642         0.002432     -0.021653     -0.045919
      5.80039      8.52765     12.62092         0.003967      0.033985      0.050578
      7.35763     24.92719      8.60585         0.031144     -0.033191     -0.031009
      0.10901      3.33183      4.16858         0.005119     -0.014378      0.001031
      2.04055      3.31378      0.58460         0.004148      0.010481      0.011266
      0.11822      3.31284      9.60590         0.007110      0.010706     -0.011232
      2.05570      3.31397      6.06164        -0.017091      0.003670     -0.007126
      0.11131      3.31002     15.06856         0.001508      0.011343      0.016722
      2.05234      3.30923     11.52841        -0.008245     -0.000659     -0.011323
      3.97877      3.29610      4.13172         0.009239      0.028652      0.011017
      5.92057      3.31468      0.59121        -0.003933     -0.010139     -0.014857
      3.98644      3.30457      9.60320        -0.003578      0.016729      0.007719
      5.90971      3.32953      6.05452        -0.002590     -0.022892     -0.013115
      3.98705      3.31049     15.07318        -0.009005      0.008037      0.012336
      5.92262      3.32126     11.52349        -0.017135     -0.008684     -0.003457
      0.11166     19.53478      3.31711         0.011179      0.005445      0.004557
      2.04507     19.54058      6.87911        -0.012498      0.003912      0.001805
      0.10638     19.53989      8.80052         0.001716     -0.009396     -0.004248
      2.04051     19.54094     12.34811         0.010690     -0.005846      0.003662
      0.11206     19.54243     14.26849         0.002926     -0.008973      0.007796
      2.05389     19.54413      1.40807        -0.005734     -0.008318     -0.003287
      3.98328     19.55690      3.33764         0.015125     -0.020705     -0.007754
      5.90952     19.53477      6.88076         0.005524      0.027072      0.008030
      3.97694     19.55132      8.81144         0.014428     -0.017242     -0.008007
      5.91750     19.54240     12.34513        -0.005852      0.001502      0.003142
      3.98010     19.54224     14.26249         0.004772     -0.004745      0.000694
      5.91572     19.54013      1.40678        -0.001583      0.006756      0.006380
      7.09016      3.28129      4.83360        -0.002874     -0.046734     -0.033331
      1.28657      3.25288     -0.07388        -0.001013     -0.032567      0.000207
      7.09940      3.24758     10.26509        -0.015236     -0.015397      0.001448
      1.29873      3.24908      5.40583        -0.005497     -0.019809      0.009806
      7.09289      3.24460     15.72852         0.003079     -0.018335     -0.010217
      1.29792      3.23902     10.87143         0.005553     -0.007514      0.013932
      3.22520      3.22296      4.78919         0.009018      0.004429     -0.008206
      5.16675      3.24345     -0.06628        -0.007186     -0.009192      0.017279
      3.23100      3.22800     10.25784         0.008274     -0.000490     -0.008840
      5.15472      3.25314      5.39797         0.005966     -0.012817      0.018140
      3.22876      3.23631     15.72443         0.005821     -0.008718     -0.004458
      5.16643      3.24420     10.86928         0.003486     -0.005457      0.013854
      7.09343     19.59607      2.65529        -0.006941      0.024164      0.016205
      1.28682     19.61091      7.53074         0.003634      0.020263     -0.001215
      7.08691     19.60238      8.14131        -0.003524      0.018967      0.010747
      1.28504     19.60995     13.00403         0.000504      0.013351     -0.003650
      7.08997     19.61118     13.61359        -0.005006      0.010927     -0.002410
      1.29854     19.61327      2.06428        -0.005125      0.005607     -0.014477
      3.22955     19.63152      2.68151        -0.002944     -0.004314     -0.000002
      5.15159     19.60752      7.53287         0.002502      0.005892     -0.006723
      3.21875     19.62819      8.16150         0.001301      0.003023     -0.009894
      5.16032     19.61815     12.99793        -0.003666      0.003186     -0.005868
      3.22221     19.61277     13.60979        -0.003696      0.008695     -0.000941
      5.16173     19.61877      2.06256        -0.004309     -0.000722     -0.012406
      6.86018     27.00326     10.47101        -0.016799     -0.042002      0.006816
      5.42382     26.26713     11.24272         0.030777      0.001260     -0.042020
      7.03741     26.05124     11.97200        -0.023043      0.015130     -0.039508
      6.87216     23.61691     11.88279        -0.027387     -0.013298     -0.037063
      5.24734     23.67446     11.14703         0.028473     -0.008075     -0.038485
      6.57591     22.80957     10.31694        -0.015076      0.038373      0.019389
      6.53399     27.14699      7.04464        -0.010755     -0.018505     -0.001046
      6.33670     26.32661      5.47010        -0.009189      0.008422      0.042692
      4.94487     26.47280      6.57731         0.014109      0.015349      0.013539
      4.77432     23.86012      6.48485         0.012650     -0.017713      0.011184
      6.17744     23.90528      5.38294        -0.012264     -0.011841      0.040136
      6.26151     22.95465      6.89214        -0.008087      0.013288      0.000351
      0.48739     26.14596      8.57277         0.006733      0.009832      0.002337
      0.30420     23.60102      8.48119         0.005747      0.012022      0.003105
      6.71959     24.91242     10.21794        -0.007878      0.007130      0.012513
      6.42424     25.04290      7.14908         0.008101      0.002610     -0.035718
      6.49607     26.11203     11.00565         0.005344      0.028429     -0.009705
      6.33192     23.70000     10.91753         0.006967     -0.031472     -0.019467
      6.03953     26.30438      6.53796        -0.003027     -0.023881      0.039873
      5.88175     23.88875      6.45129        -0.006373      0.030229      0.043886
 -----------------------------------------------------------------------------------
    total drift:                               -0.052064      0.156981      0.118758


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7675482379 eV

  energy  without entropy=     -902.8577958801  energy(sigma->0) =     -902.79763079
 
 d Force = 0.2313769E-02[ 0.810E-03, 0.382E-02]  d Energy = 0.2283726E-02 0.300E-04
 d Force = 0.6239504E+01[ 0.627E+01, 0.621E+01]  d Ewald  = 0.6239528E+01-0.234E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002284  1 .order   -0.002314   -0.003818   -0.000810
  (g-gl).g = 0.764E-02      g.g   = 0.797E-02  gl.gl    = 0.664E-02
 g(Force)  = 0.797E-02   g(Stress)= 0.000E+00 ortho     =-0.111E-03
 gamma     =   1.15139
 trial     =   0.48653
 opt step  =   0.61750  (harmonic =   0.61750) maximal distance =0.01175276
 next E    =  -902.767687   (d E  =  -0.00242)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  123(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.5408670E-05  (-0.5740892E-02)
 number of electron     595.9999897 magnetization 
 augmentation part       -4.7281374 magnetization 

  free energy =  -0.902767544735E+03  energy without entropy=  -0.902857817180E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  123(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1134026E-03  (-0.1323212E-03)
 number of electron     595.9999897 magnetization 
 augmentation part       -4.7289180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0912
  1.0912

  free energy =  -0.902767658137E+03  energy without entropy=  -0.902858295918E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  123(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.3720321E-05  (-0.3809637E-05)
 number of electron     595.9999897 magnetization 
 augmentation part       -4.7289180 magnetization 

  free energy =  -0.902767654417E+03  energy without entropy=  -0.902857461995E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6479       2 -87.6484       3 -87.6487       4 -87.6495       5 -88.0264
       6 -88.0270       7 -88.0238       8 -88.0316       9 -87.6322      10 -87.6344
      11 -87.6349      12 -87.6344      13 -87.6570      14 -87.6555      15 -87.6559
      16 -87.6569      17 -87.6507      18 -87.6495      19 -87.6509      20 -87.6492
      21 -88.0192      22 -88.0279      23 -88.0199      24 -88.0246      25 -87.6345
      26 -87.6314      27 -87.6345      28 -87.6330      29 -87.6582      30 -87.6588
      31 -87.6585      32 -87.6574      33 -87.6497      34 -87.6500      35 -87.6502
      36 -87.6501      37 -88.0281      38 -88.0244      39 -88.0283      40 -88.0282
      41 -87.6357      42 -87.6336      43 -87.6359      44 -87.6326      45 -87.6564
      46 -87.6598      47 -87.6578      48 -87.6600      49 -87.6509      50 -87.6506
      51 -87.6469      52 -87.6488      53 -88.0286      54 -88.0337      55 -88.0288
      56 -88.0305      57 -87.6414      58 -87.6363      59 -87.6342      60 -87.6353
      61 -87.6598      62 -87.6601      63 -87.6560      64 -87.6587      65 -87.6520
      66 -87.6512      67 -87.6496      68 -87.6476      69 -88.0249      70 -88.0309
      71 -88.0222      72 -88.0299      73 -87.6339      74 -87.6366      75 -87.6315
      76 -87.6328      77 -87.6607      78 -87.6608      79 -87.6605      80 -87.6565
      81 -87.6509      82 -87.6510      83 -87.6497      84 -87.6496      85 -88.0314
      86 -88.0304      87 -88.0319      88 -88.0245      89 -87.6383      90 -87.6335
      91 -87.6358      92 -87.6328      93 -87.6581      94 -87.6617      95 -87.6583
      96 -87.6592      97 -86.2178      98 -74.8073      99 -74.8159     100 -74.8211
     101 -74.8095     102 -74.8223     103 -74.8240     104 -74.8268     105 -74.8254
     106 -74.8326     107 -74.8484     108 -74.8279     109 -74.8292     110 -74.8126
     111 -74.8063     112 -74.8073     113 -74.8118     114 -74.8199     115 -74.8131
     116 -74.8225     117 -74.8360     118 -74.8204     119 -74.8230     120 -74.8220
     121 -74.8394     122 -38.1351     123 -38.1952     124 -38.2027     125 -38.1701
     126 -38.1998     127 -38.2045     128 -38.1999     129 -38.2079     130 -38.2128
     131 -38.2037     132 -38.2107     133 -38.2073     134 -38.1803     135 -38.1938
     136 -38.1865     137 -38.1914     138 -38.2042     139 -38.1930     140 -38.2142
     141 -38.2150     142 -38.2142     143 -38.2051     144 -38.1999     145 -38.2238
     146 -34.9701     147 -34.6920     148 -34.7195     149 -34.7133     150 -34.6838
     151 -34.9519     152 -34.9675     153 -34.7226     154 -34.6745     155 -34.6635
     156 -34.7153     157 -34.9588     158 -33.4298     159 -33.4157     160 -66.0308
     161 -66.0227     162 -52.1091     163 -52.1009     164 -52.0960     165 -52.0890
 
 
 
 E-fermi :   2.2464     XC(G=0):  -6.8069     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5112      2.00000
      2     -19.5038      2.00000
      3     -19.4837      2.00000
      4     -19.4775      2.00000
      5     -19.4765      2.00000
      6     -19.4695      2.00000
      7     -19.0231      2.00000
      8     -19.0209      2.00000
      9     -19.0199      2.00000
     10     -19.0185      2.00000
     11     -19.0173      2.00000
     12     -19.0147      2.00000
     13     -19.0134      2.00000
     14     -19.0123      2.00000
     15     -19.0110      2.00000
     16     -19.0102      2.00000
     17     -19.0066      2.00000
     18     -19.0064      2.00000
     19     -18.6038      2.00000
     20     -18.5999      2.00000
     21     -18.5978      2.00000
     22     -18.5945      2.00000
     23     -18.5581      2.00000
     24     -18.5564      2.00000
     25     -15.4051      2.00000
     26     -15.1870      2.00000
     27     -10.4797      2.00000
     28     -10.4284      2.00000
     29     -10.2482      2.00000
     30      -9.9180      2.00000
     31      -9.7788      2.00000
     32      -9.7779      2.00000
     33      -9.4685      2.00000
     34      -9.4676      2.00000
     35      -9.4510      2.00000
     36      -9.0461      2.00000
     37      -9.0458      2.00000
     38      -8.9332      2.00000
     39      -8.7480      2.00000
     40      -8.6248      2.00000
     41      -8.6227      2.00000
     42      -8.4083      2.00000
     43      -8.4071      2.00000
     44      -8.3612      2.00000
     45      -8.2949      2.00000
     46      -8.2933      2.00000
     47      -8.2712      2.00000
     48      -8.2705      2.00000
     49      -8.1320      2.00000
     50      -8.1318      2.00000
     51      -8.1302      2.00000
     52      -8.1290      2.00000
     53      -8.1183      2.00000
     54      -8.1167      2.00000
     55      -8.1075      2.00000
     56      -8.0523      2.00000
     57      -8.0486      2.00000
     58      -8.0347      2.00000
     59      -8.0320      2.00000
     60      -8.0314      2.00000
     61      -8.0283      2.00000
     62      -8.0279      2.00000
     63      -8.0268      2.00000
     64      -7.8197      2.00000
     65      -7.8184      2.00000
     66      -7.8160      2.00000
     67      -7.8154      2.00000
     68      -7.7936      2.00000
     69      -7.7879      2.00000
     70      -7.6914      2.00000
     71      -7.4404      2.00000
     72      -7.4371      2.00000
     73      -7.4058      2.00000
     74      -7.4050      2.00000
     75      -7.4049      2.00000
     76      -7.4043      2.00000
     77      -7.2004      2.00000
     78      -7.1958      2.00000
     79      -7.1911      2.00000
     80      -7.1848      2.00000
     81      -6.9951      2.00000
     82      -6.9933      2.00000
     83      -6.9838      2.00000
     84      -6.8901      2.00000
     85      -6.8893      2.00000
     86      -6.7885      2.00000
     87      -6.7873      2.00000
     88      -6.7871      2.00000
     89      -6.7859      2.00000
     90      -6.4547      2.00000
     91      -6.1956      2.00000
     92      -6.1931      2.00000
     93      -6.1651      2.00000
     94      -6.1584      2.00000
     95      -6.1360      2.00000
     96      -6.1025      2.00000
     97      -6.0953      2.00000
     98      -6.0580      2.00000
     99      -6.0575      2.00000
    100      -6.0571      2.00000
    101      -6.0553      2.00000
    102      -6.0233      2.00000
    103      -5.6964      2.00000
    104      -5.4851      2.00000
    105      -5.4815      2.00000
    106      -5.4392      2.00000
    107      -5.4323      2.00000
    108      -5.3934      2.00000
    109      -5.3927      2.00000
    110      -5.3921      2.00000
    111      -5.3903      2.00000
    112      -5.1270      2.00000
    113      -5.1267      2.00000
    114      -5.1261      2.00000
    115      -5.1259      2.00000
    116      -5.0910      2.00000
    117      -5.0224      2.00000
    118      -5.0210      2.00000
    119      -4.8679      2.00000
    120      -4.8661      2.00000
    121      -4.8643      2.00000
    122      -4.8620      2.00000
    123      -4.6935      2.00000
    124      -4.6914      2.00000
    125      -4.6912      2.00000
    126      -4.6889      2.00000
    127      -4.6667      2.00000
    128      -4.6634      2.00000
    129      -4.6626      2.00000
    130      -4.6620      2.00000
    131      -4.6600      2.00000
    132      -4.5161      2.00000
    133      -4.3958      2.00000
    134      -4.3949      2.00000
    135      -4.3560      2.00000
    136      -4.3539      2.00000
    137      -4.2418      2.00000
    138      -4.1578      2.00000
    139      -4.1528      2.00000
    140      -4.0899      2.00000
    141      -4.0895      2.00000
    142      -4.0499      2.00000
    143      -4.0093      2.00000
    144      -3.9586      2.00000
    145      -3.8734      2.00000
    146      -3.7438      2.00000
    147      -3.7419      2.00000
    148      -3.6021      2.00000
    149      -3.6006      2.00000
    150      -3.4167      2.00000
    151      -3.4125      2.00000
    152      -3.4043      2.00000
    153      -3.3996      2.00000
    154      -3.3985      2.00000
    155      -3.3957      2.00000
    156      -3.3942      2.00000
    157      -3.3675      2.00000
    158      -3.3568      2.00000
    159      -3.3548      2.00000
    160      -3.3538      2.00000
    161      -3.3503      2.00000
    162      -3.3348      2.00000
    163      -3.0955      2.00000
    164      -3.0915      2.00000
    165      -3.0140      2.00000
    166      -2.9229      2.00000
    167      -2.9207      2.00000
    168      -2.8504      2.00000
    169      -2.8488      2.00000
    170      -2.8445      2.00000
    171      -2.8423      2.00000
    172      -2.6745      2.00000
    173      -2.6734      2.00000
    174      -2.6667      2.00000
    175      -2.6649      2.00000
    176      -2.6421      2.00000
    177      -2.5636      2.00000
    178      -2.5328      2.00000
    179      -2.5112      2.00000
    180      -2.5088      2.00000
    181      -2.4483      2.00000
    182      -2.4455      2.00000
    183      -2.4436      2.00000
    184      -2.4391      2.00000
    185      -2.4358      2.00000
    186      -2.4319      2.00000
    187      -2.4304      2.00000
    188      -2.4291      2.00000
    189      -2.4281      2.00000
    190      -2.3822      2.00000
    191      -2.3587      2.00000
    192      -2.3319      2.00000
    193      -2.3302      2.00000
    194      -2.3291      2.00000
    195      -2.3273      2.00000
    196      -2.3109      2.00000
    197      -2.1166      2.00000
    198      -2.1149      2.00000
    199      -2.0964      2.00000
    200      -2.0954      2.00000
    201      -2.0578      2.00000
    202      -2.0156      2.00000
    203      -1.9792      2.00000
    204      -1.9786      2.00000
    205      -1.9778      2.00000
    206      -1.9767      2.00000
    207      -1.8976      2.00000
    208      -1.8697      2.00000
    209      -1.8691      2.00000
    210      -1.8687      2.00000
    211      -1.8659      2.00000
    212      -1.7855      2.00000
    213      -1.7830      2.00000
    214      -1.6769      2.00000
    215      -1.6732      2.00000
    216      -1.6445      2.00000
    217      -1.6067      2.00000
    218      -1.5166      2.00000
    219      -1.4647      2.00000
    220      -1.4630      2.00000
    221      -1.2983      2.00000
    222      -1.2975      2.00000
    223      -1.2973      2.00000
    224      -1.2934      2.00000
    225      -1.2650      2.00000
    226      -1.2649      2.00000
    227      -1.2288      2.00000
    228      -1.1120      2.00000
    229      -1.1102      2.00000
    230      -1.1083      2.00000
    231      -1.1080      2.00000
    232      -1.0797      2.00000
    233      -1.0791      2.00000
    234      -1.0582      2.00000
    235      -1.0579      2.00000
    236      -1.0573      2.00000
    237      -1.0540      2.00000
    238      -0.9272      2.00000
    239      -0.9261      2.00000
    240      -0.9097      2.00000
    241      -0.8986      2.00000
    242      -0.8973      2.00000
    243      -0.8611      2.00000
    244      -0.8111      2.00000
    245      -0.8100      2.00000
    246      -0.6120      2.00000
    247      -0.6093      2.00000
    248      -0.5198      2.00000
    249      -0.5179      2.00000
    250      -0.4774      2.00000
    251      -0.4766      2.00000
    252      -0.4589      2.00000
    253      -0.4575      2.00000
    254      -0.4568      2.00000
    255      -0.4559      2.00000
    256      -0.4473      2.00000
    257      -0.3599      2.00000
    258      -0.3573      2.00000
    259      -0.3053      2.00000
    260      -0.3047      2.00000
    261      -0.2507      2.00000
    262      -0.2487      2.00000
    263      -0.2480      2.00000
    264      -0.2441      2.00000
    265      -0.1192      2.00000
    266      -0.1166      2.00000
    267      -0.0350      2.00000
    268       0.0081      2.00000
    269       0.0116      2.00000
    270       0.0677      2.00000
    271       0.1035      2.00000
    272       0.1056      2.00000
    273       0.1075      2.00000
    274       0.1097      2.00000
    275       0.1503      2.00000
    276       0.1516      2.00000
    277       0.2529      2.00000
    278       0.2555      2.00000
    279       0.3437      2.00000
    280       0.3439      2.00000
    281       0.4163      2.00000
    282       0.4180      2.00000
    283       0.4876      2.00000
    284       0.4891      2.00000
    285       0.4967      2.00000
    286       0.4975      2.00000
    287       0.5635      2.00000
    288       0.6825      2.00000
    289       0.7667      2.00000
    290       0.7695      2.00000
    291       0.7780      2.00000
    292       0.7801      2.00000
    293       0.8848      2.00000
    294       1.0006      2.00000
    295       1.2922      2.00000
    296       1.4224      2.00000
    297       1.6300      2.00012
    298       2.0764      2.00355
    299       2.3034      0.53862
    300       2.4389     -0.04158
    301       2.4413     -0.04460
    302       2.5231     -0.06473
    303       2.5239     -0.06443
    304       2.5244     -0.06426
    305       2.5248     -0.06411
    306       2.5801     -0.03988
    307       2.8025     -0.00060
    308       2.8822     -0.00007
    309       2.8842     -0.00006
    310       2.9904     -0.00000
    311       3.0892     -0.00000
    312       3.0905     -0.00000
    313       3.1864     -0.00000
    314       3.1890     -0.00000
    315       3.1972     -0.00000
    316       3.1984     -0.00000
    317       3.2746     -0.00000
    318       3.2755     -0.00000
    319       3.2771     -0.00000
    320       3.2785     -0.00000
    321       3.2792     -0.00000
    322       3.3417     -0.00000
    323       3.3423     -0.00000
    324       3.3668     -0.00000
    325       3.3671     -0.00000
    326       3.4025     -0.00000
    327       3.4049     -0.00000
    328       3.4730     -0.00000
    329       3.4759     -0.00000
    330       3.4764     -0.00000
    331       3.4769     -0.00000
    332       3.4795     -0.00000
    333       3.4813     -0.00000
    334       3.5526     -0.00000
    335       3.5535     -0.00000
    336       3.5537     -0.00000
    337       3.5543     -0.00000
    338       3.6261     -0.00000
    339       3.6273     -0.00000
    340       3.6289     -0.00000
    341       3.6317     -0.00000
    342       3.8835     -0.00000
    343       3.8849     -0.00000
    344       4.0031     -0.00000
    345       4.0337     -0.00000
    346       4.0343     -0.00000
    347       4.0357     -0.00000
    348       4.0361     -0.00000
    349       4.1226     -0.00000
    350       4.1240     -0.00000
    351       4.1300     -0.00000
    352       4.1326     -0.00000
    353       4.1357     -0.00000
    354       4.1613     -0.00000
    355       4.3567     -0.00000
    356       4.3577     -0.00000
    357       4.3589     -0.00000
    358       4.3595     -0.00000
    359       4.3644     -0.00000
    360       4.3842     -0.00000
    361       4.4201     -0.00000
    362       4.4220     -0.00000
    363       4.4569     -0.00000
    364       4.4575     -0.00000
    365       4.5267     -0.00000
    366       4.5918     -0.00000
    367       4.7267     -0.00000
    368       4.7279     -0.00000
    369       4.7483     -0.00000
    370       4.7520     -0.00000
    371       4.8033     -0.00000
    372       4.8287     -0.00000
    373       4.8290     -0.00000
    374       4.9098     -0.00000
    375       4.9391     -0.00000
    376       4.9401     -0.00000
    377       4.9438     -0.00000
    378       4.9447     -0.00000
    379       4.9743     -0.00000
    380       4.9776     -0.00000
    381       5.0478     -0.00000
    382       5.0497     -0.00000
    383       5.0743     -0.00000
    384       5.0750     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3730      2.00000
      2     -19.3647      2.00000
      3     -19.3581      2.00000
      4     -19.3529      2.00000
      5     -19.3508      2.00000
      6     -19.3432      2.00000
      7     -19.3428      2.00000
      8     -19.3381      2.00000
      9     -19.3362      2.00000
     10     -19.3331      2.00000
     11     -19.3323      2.00000
     12     -19.3238      2.00000
     13     -18.7223      2.00000
     14     -18.7213      2.00000
     15     -18.7200      2.00000
     16     -18.7176      2.00000
     17     -18.7138      2.00000
     18     -18.7073      2.00000
     19     -18.7043      2.00000
     20     -18.7032      2.00000
     21     -18.6940      2.00000
     22     -18.6925      2.00000
     23     -18.6792      2.00000
     24     -18.6761      2.00000
     25     -15.4051      2.00000
     26     -15.1870      2.00000
     27     -10.4797      2.00000
     28     -10.4283      2.00000
     29      -9.7209      2.00000
     30      -9.7201      2.00000
     31      -9.4028      2.00000
     32      -9.4001      2.00000
     33      -9.2806      2.00000
     34      -9.2800      2.00000
     35      -9.2797      2.00000
     36      -9.2789      2.00000
     37      -8.9984      2.00000
     38      -8.9981      2.00000
     39      -8.9955      2.00000
     40      -8.9942      2.00000
     41      -8.9633      2.00000
     42      -8.9602      2.00000
     43      -8.7482      2.00000
     44      -8.6430      2.00000
     45      -8.6393      2.00000
     46      -8.6371      2.00000
     47      -8.6365      2.00000
     48      -8.4843      2.00000
     49      -8.4804      2.00000
     50      -8.2911      2.00000
     51      -8.2860      2.00000
     52      -8.2836      2.00000
     53      -8.2834      2.00000
     54      -8.1075      2.00000
     55      -8.0245      2.00000
     56      -8.0237      2.00000
     57      -8.0234      2.00000
     58      -8.0220      2.00000
     59      -7.9697      2.00000
     60      -7.9689      2.00000
     61      -7.9647      2.00000
     62      -7.9627      2.00000
     63      -7.9361      2.00000
     64      -7.9331      2.00000
     65      -7.6987      2.00000
     66      -7.6982      2.00000
     67      -7.6968      2.00000
     68      -7.6957      2.00000
     69      -7.6584      2.00000
     70      -7.6548      2.00000
     71      -7.6531      2.00000
     72      -7.6524      2.00000
     73      -7.2856      2.00000
     74      -7.2790      2.00000
     75      -7.2762      2.00000
     76      -7.2758      2.00000
     77      -7.2645      2.00000
     78      -7.2621      2.00000
     79      -7.2358      2.00000
     80      -7.2312      2.00000
     81      -7.2281      2.00000
     82      -7.2269      2.00000
     83      -7.2235      2.00000
     84      -7.2181      2.00000
     85      -7.2078      2.00000
     86      -7.2049      2.00000
     87      -6.5455      2.00000
     88      -6.5451      2.00000
     89      -6.5302      2.00000
     90      -6.5297      2.00000
     91      -6.1083      2.00000
     92      -6.1048      2.00000
     93      -6.1031      2.00000
     94      -6.0980      2.00000
     95      -6.0953      2.00000
     96      -6.0925      2.00000
     97      -6.0227      2.00000
     98      -6.0129      2.00000
     99      -6.0060      2.00000
    100      -6.0021      2.00000
    101      -5.9989      2.00000
    102      -5.9269      2.00000
    103      -5.9260      2.00000
    104      -5.4898      2.00000
    105      -5.4861      2.00000
    106      -5.3349      2.00000
    107      -5.3289      2.00000
    108      -5.3251      2.00000
    109      -5.3192      2.00000
    110      -4.9990      2.00000
    111      -4.9985      2.00000
    112      -4.9980      2.00000
    113      -4.9964      2.00000
    114      -4.8549      2.00000
    115      -4.8500      2.00000
    116      -4.8117      2.00000
    117      -4.8094      2.00000
    118      -4.8085      2.00000
    119      -4.8069      2.00000
    120      -4.6652      2.00000
    121      -4.5540      2.00000
    122      -4.5522      2.00000
    123      -4.5515      2.00000
    124      -4.5503      2.00000
    125      -4.3357      2.00000
    126      -4.3346      2.00000
    127      -4.3332      2.00000
    128      -4.3319      2.00000
    129      -4.2874      2.00000
    130      -4.2838      2.00000
    131      -4.2470      2.00000
    132      -4.2461      2.00000
    133      -4.2454      2.00000
    134      -4.2435      2.00000
    135      -4.2411      2.00000
    136      -4.0532      2.00000
    137      -3.9589      2.00000
    138      -3.9333      2.00000
    139      -3.9303      2.00000
    140      -3.9295      2.00000
    141      -3.9286      2.00000
    142      -3.8745      2.00000
    143      -3.6431      2.00000
    144      -3.6420      2.00000
    145      -3.5624      2.00000
    146      -3.5606      2.00000
    147      -3.5594      2.00000
    148      -3.5584      2.00000
    149      -3.2975      2.00000
    150      -3.2948      2.00000
    151      -3.2941      2.00000
    152      -3.2923      2.00000
    153      -3.2162      2.00000
    154      -3.2043      2.00000
    155      -3.1947      2.00000
    156      -3.1821      2.00000
    157      -3.1006      2.00000
    158      -3.0952      2.00000
    159      -3.0926      2.00000
    160      -3.0912      2.00000
    161      -3.0118      2.00000
    162      -2.9997      2.00000
    163      -2.9992      2.00000
    164      -2.9979      2.00000
    165      -2.9968      2.00000
    166      -2.9539      2.00000
    167      -2.9524      2.00000
    168      -2.9511      2.00000
    169      -2.9504      2.00000
    170      -2.9002      2.00000
    171      -2.8984      2.00000
    172      -2.8979      2.00000
    173      -2.8969      2.00000
    174      -2.8792      2.00000
    175      -2.8757      2.00000
    176      -2.7649      2.00000
    177      -2.7564      2.00000
    178      -2.7345      2.00000
    179      -2.7254      2.00000
    180      -2.6183      2.00000
    181      -2.6179      2.00000
    182      -2.4633      2.00000
    183      -2.4612      2.00000
    184      -2.3836      2.00000
    185      -2.3598      2.00000
    186      -2.3527      2.00000
    187      -2.3510      2.00000
    188      -2.3492      2.00000
    189      -2.3466      2.00000
    190      -2.3268      2.00000
    191      -2.3259      2.00000
    192      -2.3249      2.00000
    193      -2.3241      2.00000
    194      -2.1807      2.00000
    195      -2.1793      2.00000
    196      -2.1770      2.00000
    197      -2.1734      2.00000
    198      -2.1582      2.00000
    199      -2.1572      2.00000
    200      -2.1528      2.00000
    201      -2.1509      2.00000
    202      -2.1471      2.00000
    203      -2.1458      2.00000
    204      -2.1431      2.00000
    205      -2.1425      2.00000
    206      -2.0480      2.00000
    207      -2.0469      2.00000
    208      -2.0156      2.00000
    209      -1.9326      2.00000
    210      -1.9317      2.00000
    211      -1.9006      2.00000
    212      -1.8912      2.00000
    213      -1.8893      2.00000
    214      -1.8875      2.00000
    215      -1.8821      2.00000
    216      -1.7294      2.00000
    217      -1.7281      2.00000
    218      -1.7278      2.00000
    219      -1.7247      2.00000
    220      -1.6707      2.00000
    221      -1.6669      2.00000
    222      -1.6387      2.00000
    223      -1.6381      2.00000
    224      -1.6368      2.00000
    225      -1.6363      2.00000
    226      -1.6217      2.00000
    227      -1.6168      2.00000
    228      -1.5247      2.00000
    229      -1.5243      2.00000
    230      -1.5242      2.00000
    231      -1.5222      2.00000
    232      -1.5148      2.00000
    233      -1.3148      2.00000
    234      -1.3130      2.00000
    235      -1.2954      2.00000
    236      -1.2110      2.00000
    237      -1.2105      2.00000
    238      -1.2079      2.00000
    239      -1.2064      2.00000
    240      -1.1406      2.00000
    241      -1.1377      2.00000
    242      -1.0361      2.00000
    243      -1.0328      2.00000
    244      -1.0266      2.00000
    245      -1.0250      2.00000
    246      -0.9922      2.00000
    247      -0.9901      2.00000
    248      -0.9751      2.00000
    249      -0.9740      2.00000
    250      -0.9721      2.00000
    251      -0.9705      2.00000
    252      -0.8585      2.00000
    253      -0.6440      2.00000
    254      -0.6407      2.00000
    255      -0.5839      2.00000
    256      -0.5836      2.00000
    257      -0.5833      2.00000
    258      -0.5829      2.00000
    259      -0.5315      2.00000
    260      -0.5305      2.00000
    261      -0.5296      2.00000
    262      -0.5289      2.00000
    263      -0.5156      2.00000
    264      -0.5147      2.00000
    265      -0.5142      2.00000
    266      -0.5131      2.00000
    267      -0.3886      2.00000
    268      -0.3883      2.00000
    269      -0.2670      2.00000
    270      -0.2659      2.00000
    271      -0.2632      2.00000
    272      -0.2626      2.00000
    273      -0.1718      2.00000
    274      -0.1676      2.00000
    275      -0.1016      2.00000
    276      -0.1005      2.00000
    277      -0.0763      2.00000
    278      -0.0738      2.00000
    279       0.0132      2.00000
    280       0.0148      2.00000
    281       0.0151      2.00000
    282       0.0175      2.00000
    283       0.0959      2.00000
    284       0.0975      2.00000
    285       0.0986      2.00000
    286       0.0994      2.00000
    287       0.4188      2.00000
    288       0.4200      2.00000
    289       0.4213      2.00000
    290       0.4233      2.00000
    291       0.5937      2.00000
    292       0.5941      2.00000
    293       0.5954      2.00000
    294       0.5955      2.00000
    295       0.6440      2.00000
    296       0.6471      2.00000
    297       1.6258      2.00010
    298       2.0834      1.98763
    299       2.4904     -0.07091
    300       2.4912     -0.07092
    301       2.7538     -0.00196
    302       2.7552     -0.00190
    303       3.0081     -0.00000
    304       3.0102     -0.00000
    305       3.3090     -0.00000
    306       3.3114     -0.00000
    307       3.3125     -0.00000
    308       3.3138     -0.00000
    309       3.3143     -0.00000
    310       3.3153     -0.00000
    311       3.4144     -0.00000
    312       3.4147     -0.00000
    313       3.4155     -0.00000
    314       3.4160     -0.00000
    315       3.6387     -0.00000
    316       3.6405     -0.00000
    317       3.6577     -0.00000
    318       3.6589     -0.00000
    319       3.6604     -0.00000
    320       3.6633     -0.00000
    321       3.6923     -0.00000
    322       3.6965     -0.00000
    323       3.6991     -0.00000
    324       3.7018     -0.00000
    325       3.7716     -0.00000
    326       3.7745     -0.00000
    327       3.7749     -0.00000
    328       3.7754     -0.00000
    329       4.0601     -0.00000
    330       4.0605     -0.00000
    331       4.0617     -0.00000
    332       4.0632     -0.00000
    333       4.1067     -0.00000
    334       4.1097     -0.00000
    335       4.2015     -0.00000
    336       4.2033     -0.00000
    337       4.2148     -0.00000
    338       4.2161     -0.00000
    339       4.3907     -0.00000
    340       4.3930     -0.00000
    341       4.3938     -0.00000
    342       4.3957     -0.00000
    343       4.4891     -0.00000
    344       4.4901     -0.00000
    345       4.4907     -0.00000
    346       4.4920     -0.00000
    347       4.4935     -0.00000
    348       4.4957     -0.00000
    349       4.5432     -0.00000
    350       4.5441     -0.00000
    351       4.5458     -0.00000
    352       4.5469     -0.00000
    353       4.5913     -0.00000
    354       4.5980     -0.00000
    355       4.8240     -0.00000
    356       4.8252     -0.00000
    357       4.8272     -0.00000
    358       4.8282     -0.00000
    359       4.9487     -0.00000
    360       4.9503     -0.00000
    361       4.9909     -0.00000
    362       4.9920     -0.00000
    363       4.9923     -0.00000
    364       4.9929     -0.00000
    365       4.9960     -0.00000
    366       4.9987     -0.00000
    367       5.1260     -0.00000
    368       5.1273     -0.00000
    369       5.1310     -0.00000
    370       5.1314     -0.00000
    371       5.1500     -0.00000
    372       5.1534     -0.00000
    373       5.3167     -0.00000
    374       5.3210     -0.00000
    375       5.3518     -0.00000
    376       5.3551     -0.00000
    377       5.3556     -0.00000
    378       5.3573     -0.00000
    379       5.4137     -0.00000
    380       5.4139     -0.00000
    381       5.4155     -0.00000
    382       5.4168     -0.00000
    383       5.6435     -0.00000
    384       5.6450     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.416  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.416  36.863  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
  0.000   0.000  -0.000   0.000   4.255  -0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.802   0.000
  0.000   0.000  -0.000   0.000   7.933  -0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002   0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.003  -0.000   0.000   0.000   0.000
  0.001   0.001   2.901  -0.002   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.002   2.892  -0.000   0.000  -0.648   0.000
  0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153   0.000
  0.000   0.000  -0.000   0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23705.54745-33814.53491 24144.71775    49.05992   -47.50849   101.81502
  Hartree 30576.73312-24636.09804 29884.94976    32.73141   -45.86823    72.39388
  E(xc)   -2173.90691 -2177.21175 -2170.79115     0.05520     0.03537     0.07579
  Local  -61709.15162 50941.73372-61364.44073   -80.11826    94.50628  -171.99081
  n-local  2965.49665  2971.87179  2983.37169     0.57737    -0.05571     0.71816
  augment  -398.09047  -385.36426  -397.90294    -0.05304    -0.03431    -0.09212
  Kinetic  6765.36187  6817.24990  6606.47309    -2.13672    -1.11806    -2.91405
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.6588964    -20.0025383    -51.2715132      0.1158725     -0.0431378      0.0058701
  in kB       -2.5100962     -8.8724534    -22.7423194      0.0513971     -0.0191345      0.0026038
  external PRESSURE =     -11.3749563 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.163E-01 0.273E+02 0.175E+01   0.151E-01 -.272E+02 -.179E+01   0.218E-02 -.401E-01 0.714E-01   -.392E-04 -.210E-02 -.533E-04
   -.124E-01 -.163E+02 0.173E+01   0.111E-01 0.162E+02 -.168E+01   0.200E-02 0.598E-01 -.712E-01   -.953E-05 0.314E-02 0.207E-03
   -.365E-01 0.272E+02 0.161E+01   0.340E-01 -.272E+02 -.157E+01   0.336E-02 -.506E-01 -.751E-01   -.330E-05 -.212E-02 0.335E-03
   -.173E-01 -.166E+02 0.824E+00   0.164E-01 0.165E+02 -.861E+00   0.231E-02 0.553E-01 0.693E-01   0.132E-04 0.317E-02 -.245E-03
   0.142E+01 -.150E+03 -.376E+02   -.138E+01 0.149E+03 0.388E+02   -.438E-01 0.145E+01 -.124E+01   -.581E-03 0.852E-02 0.163E-02
   0.203E+01 0.166E+03 0.616E+02   -.202E+01 -.164E+03 -.628E+02   -.573E-03 -.142E+01 0.118E+01   -.654E-03 -.901E-02 0.128E-02
   0.192E+01 -.144E+03 0.653E+02   -.191E+01 0.142E+03 -.666E+02   -.494E-03 0.137E+01 0.127E+01   0.332E-03 0.974E-02 0.114E-02
   0.260E+01 0.169E+03 -.480E+02   -.253E+01 -.168E+03 0.493E+02   -.503E-01 -.141E+01 -.130E+01   -.374E-03 -.813E-02 0.173E-02
   0.347E-01 0.108E+03 0.675E+01   -.131E-01 -.108E+03 -.734E+01   -.189E-01 0.340E+00 0.578E+00   -.171E-03 -.947E-02 0.383E-03
   0.502E-01 -.100E+03 0.369E+01   -.277E-01 0.101E+03 -.311E+01   -.374E-01 -.370E+00 -.572E+00   -.690E-04 0.878E-02 0.363E-03
   -.925E-01 0.107E+03 0.192E+01   0.122E+00 -.107E+03 -.136E+01   -.918E-02 0.325E+00 -.554E+00   0.102E-03 -.925E-02 0.513E-03
   0.129E+00 -.103E+03 0.479E+01   -.835E-01 0.103E+03 -.534E+01   -.436E-01 -.344E+00 0.537E+00   0.247E-03 0.842E-02 0.330E-05
   -.166E-01 -.589E+02 0.337E+01   0.147E-01 0.588E+02 -.334E+01   0.504E-02 0.646E-01 0.803E-02   -.814E-04 0.761E-02 0.148E-03
   -.569E-02 0.711E+02 0.248E+01   -.191E-02 -.711E+02 -.249E+01   0.998E-02 0.230E-04 -.456E-01   -.112E-03 -.660E-02 0.236E-03
   -.721E-01 -.574E+02 0.341E+01   0.651E-01 0.574E+02 -.343E+01   0.854E-02 0.494E-01 -.130E-01   0.477E-04 0.771E-02 0.285E-03
   -.232E-01 0.719E+02 0.108E+01   0.243E-01 -.719E+02 -.105E+01   0.196E-02 -.211E-01 0.182E-01   -.232E-04 -.651E-02 -.918E-04
   -.226E-01 0.273E+02 -.842E+00   0.206E-01 -.272E+02 0.802E+00   0.180E-02 -.617E-01 0.694E-01   -.253E-04 -.214E-02 -.700E-04
   -.216E-01 -.144E+02 0.233E+00   0.207E-01 0.144E+02 -.196E+00   0.232E-02 0.537E-01 -.634E-01   -.420E-04 0.327E-02 0.307E-03
   -.937E-02 0.274E+02 -.146E+01   0.926E-02 -.274E+02 0.150E+01   0.178E-02 -.600E-01 -.668E-01   -.133E-04 -.215E-02 0.147E-03
   -.305E-01 -.147E+02 0.117E+01   0.284E-01 0.147E+02 -.122E+01   0.315E-02 0.573E-01 0.772E-01   -.198E-04 0.321E-02 0.498E-04
   0.278E+00 -.133E+03 -.575E+02   -.274E+00 0.131E+03 0.588E+02   -.533E-02 0.138E+01 -.129E+01   -.171E-03 0.803E-02 -.673E-03
   0.206E+01 0.151E+03 0.519E+02   -.200E+01 -.149E+03 -.532E+02   -.630E-01 -.143E+01 0.128E+01   0.311E-03 -.858E-02 -.138E-02
   0.148E+01 -.141E+03 0.398E+02   -.145E+01 0.140E+03 -.411E+02   -.268E-01 0.140E+01 0.130E+01   0.315E-04 0.795E-02 -.155E-02
   0.224E+01 0.153E+03 -.472E+02   -.222E+01 -.152E+03 0.484E+02   -.582E-02 -.136E+01 -.127E+01   -.123E-04 -.993E-02 -.736E-03
   0.805E-02 0.105E+03 -.225E+00   0.129E-01 -.105E+03 -.338E+00   -.233E-01 0.324E+00 0.563E+00   -.181E-03 -.822E-02 -.522E-03
   -.239E+00 -.895E+02 -.107E+01   0.255E+00 0.898E+02 0.164E+01   -.313E-01 -.301E+00 -.559E+00   -.209E-03 0.950E-02 0.327E-03
   0.154E+00 0.107E+03 -.597E+01   -.119E+00 -.107E+03 0.651E+01   -.319E-01 0.335E+00 -.534E+00   0.783E-04 -.798E-02 -.276E-04
   -.152E+00 -.916E+02 0.631E+01   0.164E+00 0.919E+02 -.687E+01   -.864E-02 -.336E+00 0.557E+00   -.663E-05 0.950E-02 0.218E-03
   -.374E-01 -.555E+02 -.167E+01   0.321E-01 0.554E+02 0.167E+01   0.885E-02 0.228E-01 0.405E-01   -.240E-04 0.787E-02 -.240E-03
   -.108E-01 0.686E+02 0.190E+00   0.148E-01 -.685E+02 -.215E+00   0.216E-02 -.414E-01 -.157E-01   -.723E-04 -.676E-02 0.188E-03
   -.211E-01 -.567E+02 -.265E+01   0.177E-01 0.566E+02 0.263E+01   0.575E-02 0.364E-01 -.199E-01   -.646E-04 0.770E-02 -.887E-04
   -.930E-01 0.689E+02 0.107E+01   0.776E-01 -.689E+02 -.105E+01   0.146E-01 -.388E-01 0.175E-01   0.302E-04 -.704E-02 0.412E-04
   -.762E-02 0.277E+02 -.100E+01   0.796E-02 -.277E+02 0.965E+00   0.693E-03 -.540E-01 0.775E-01   -.128E-04 -.211E-02 -.415E-03
   -.119E-01 -.159E+02 -.186E+01   0.115E-01 0.158E+02 0.190E+01   0.120E-02 0.612E-01 -.734E-01   -.638E-05 0.307E-02 0.758E-05
   -.145E-01 0.277E+02 -.526E-01   0.119E-01 -.277E+02 0.910E-01   0.275E-02 -.483E-01 -.772E-01   -.105E-04 -.204E-02 -.538E-04
   -.112E-01 -.153E+02 -.209E+01   0.101E-01 0.153E+02 0.205E+01   0.234E-02 0.518E-01 0.783E-01   -.992E-05 0.308E-02 -.221E-03
   0.189E+01 -.160E+03 -.603E+02   -.189E+01 0.159E+03 0.616E+02   -.466E-03 0.141E+01 -.132E+01   0.139E-03 0.730E-02 0.380E-04
   0.203E+01 0.163E+03 0.433E+02   -.202E+01 -.162E+03 -.446E+02   -.122E-01 -.137E+01 0.129E+01   -.452E-03 -.684E-02 -.671E-03
   0.236E+01 -.163E+03 0.504E+02   -.235E+01 0.162E+03 -.517E+02   -.245E-01 0.143E+01 0.131E+01   0.205E-03 0.772E-02 -.233E-04
   0.223E+01 0.160E+03 -.607E+02   -.222E+01 -.159E+03 0.620E+02   -.943E-02 -.142E+01 -.131E+01   -.878E-04 -.768E-02 -.676E-03
   0.127E+00 0.112E+03 -.446E+00   -.102E+00 -.112E+03 -.964E-01   -.218E-01 0.324E+00 0.548E+00   -.198E-03 -.759E-02 -.584E-03
   0.220E-01 -.995E+02 -.848E+01   -.537E-04 0.998E+02 0.904E+01   -.295E-01 -.305E+00 -.570E+00   0.278E-04 0.834E-02 -.173E-03
   0.231E-01 0.113E+03 -.218E+01   -.216E-01 -.113E+03 0.273E+01   -.446E-02 0.290E+00 -.564E+00   -.183E-03 -.791E-02 0.215E-03
   -.195E-01 -.961E+02 -.508E+01   0.308E-01 0.964E+02 0.451E+01   -.182E-01 -.337E+00 0.581E+00   -.243E-04 0.863E-02 -.629E-03
   0.215E-01 -.609E+02 -.232E+01   -.204E-01 0.608E+02 0.235E+01   0.348E-02 0.239E-01 0.387E-01   0.750E-06 0.739E-02 -.303E-03
   0.670E-02 0.714E+02 -.207E+01   -.768E-02 -.713E+02 0.204E+01   0.521E-02 -.647E-01 -.492E-02   -.787E-04 -.660E-02 -.429E-04
   -.311E-01 -.616E+02 -.284E+00   0.164E-01 0.615E+02 0.250E+00   0.129E-01 0.684E-01 -.126E-01   0.103E-03 0.749E-02 -.181E-04
   -.101E-01 0.706E+02 -.264E+01   -.204E-02 -.705E+02 0.267E+01   0.116E-01 -.720E-01 0.168E-01   0.116E-04 -.647E-02 -.161E-03
   0.151E-01 0.274E+02 0.176E+01   -.154E-01 -.273E+02 -.179E+01   0.218E-02 -.499E-01 0.623E-01   0.254E-04 -.213E-02 -.405E-04
   0.118E-01 -.163E+02 0.170E+01   -.127E-01 0.162E+02 -.167E+01   0.224E-02 0.575E-01 -.640E-01   0.103E-04 0.323E-02 0.214E-03
   0.358E-01 0.272E+02 0.162E+01   -.353E-01 -.271E+02 -.157E+01   0.107E-02 -.469E-01 -.788E-01   -.772E-05 -.213E-02 0.372E-03
   0.185E-01 -.166E+02 0.824E+00   -.180E-01 0.165E+02 -.864E+00   0.113E-02 0.564E-01 0.699E-01   -.123E-04 0.317E-02 -.235E-03
   0.394E+01 -.150E+03 -.365E+02   -.393E+01 0.148E+03 0.378E+02   -.135E-01 0.138E+01 -.134E+01   0.612E-03 0.812E-02 0.177E-02
   0.304E+01 0.165E+03 0.593E+02   -.304E+01 -.164E+03 -.607E+02   -.355E-02 -.134E+01 0.138E+01   0.102E-03 -.878E-02 0.172E-02
   0.295E+01 -.140E+03 0.661E+02   -.298E+01 0.139E+03 -.673E+02   0.936E-02 0.142E+01 0.128E+01   -.527E-03 0.898E-02 0.571E-03
   0.295E+01 0.168E+03 -.476E+02   -.296E+01 -.167E+03 0.489E+02   -.101E-01 -.140E+01 -.130E+01   0.101E-03 -.835E-02 0.153E-02
   0.436E+00 0.109E+03 0.687E+01   -.424E+00 -.110E+03 -.739E+01   -.437E-05 0.236E+00 0.513E+00   -.116E-03 -.917E-02 0.528E-03
   0.455E+00 -.101E+03 0.347E+01   -.435E+00 0.101E+03 -.295E+01   -.218E-01 -.316E+00 -.489E+00   0.570E-04 0.851E-02 0.587E-03
   0.762E+00 0.106E+03 0.225E+01   -.726E+00 -.106E+03 -.165E+01   -.587E-01 0.327E+00 -.591E+00   -.367E-03 -.933E-02 0.785E-03
   0.465E+00 -.103E+03 0.473E+01   -.453E+00 0.103E+03 -.529E+01   -.251E-01 -.340E+00 0.541E+00   -.110E-03 0.848E-02 0.763E-04
   0.636E-01 -.591E+02 0.342E+01   -.748E-01 0.590E+02 -.337E+01   0.106E-01 0.100E+00 -.196E-01   0.928E-04 0.792E-02 -.597E-04
   -.307E-02 0.714E+02 0.228E+01   -.180E-01 -.713E+02 -.233E+01   0.167E-01 -.506E-01 -.448E-02   -.205E-05 -.676E-02 0.368E-03
   0.115E+00 -.573E+02 0.348E+01   -.125E+00 0.572E+02 -.349E+01   0.879E-02 0.572E-01 -.199E-01   -.430E-04 0.789E-02 0.409E-03
   0.101E+00 0.720E+02 0.108E+01   -.107E+00 -.719E+02 -.106E+01   0.811E-02 -.443E-01 0.148E-01   -.304E-04 -.657E-02 -.124E-03
   0.218E-01 0.273E+02 -.826E+00   -.226E-01 -.272E+02 0.795E+00   0.193E-02 -.615E-01 0.641E-01   0.181E-04 -.220E-02 -.621E-04
   0.232E-01 -.145E+02 0.230E+00   -.226E-01 0.144E+02 -.202E+00   0.165E-02 0.597E-01 -.580E-01   0.360E-04 0.320E-02 0.245E-03
   0.115E-01 0.274E+02 -.145E+01   -.113E-01 -.273E+02 0.150E+01   0.879E-03 -.553E-01 -.690E-01   0.963E-05 -.219E-02 0.164E-03
   0.296E-01 -.147E+02 0.117E+01   -.298E-01 0.146E+02 -.122E+01   0.148E-02 0.594E-01 0.805E-01   0.244E-04 0.328E-02 -.220E-05
   0.458E+01 -.135E+03 -.571E+02   -.460E+01 0.134E+03 0.584E+02   0.278E-01 0.135E+01 -.133E+01   -.302E-04 0.895E-02 -.103E-02
   0.354E+01 0.151E+03 0.512E+02   -.354E+01 -.150E+03 -.526E+02   -.442E-02 -.144E+01 0.133E+01   -.212E-04 -.842E-02 -.161E-02
   0.405E+01 -.137E+03 0.388E+02   -.402E+01 0.135E+03 -.401E+02   -.365E-01 0.143E+01 0.131E+01   0.142E-03 0.805E-02 -.141E-02
   0.300E+01 0.151E+03 -.476E+02   -.301E+01 -.150E+03 0.489E+02   0.948E-02 -.143E+01 -.125E+01   -.805E-03 -.872E-02 -.100E-02
   0.525E+00 0.105E+03 -.205E+00   -.498E+00 -.105E+03 -.337E+00   -.246E-01 0.322E+00 0.544E+00   0.980E-04 -.817E-02 -.649E-03
   0.690E+00 -.903E+02 -.115E+01   -.670E+00 0.906E+02 0.170E+01   -.243E-01 -.278E+00 -.555E+00   0.186E-03 0.964E-02 0.842E-04
   0.417E+00 0.106E+03 -.576E+01   -.401E+00 -.106E+03 0.634E+01   -.236E-01 0.353E+00 -.567E+00   -.161E-03 -.796E-02 0.113E-04
   0.651E+00 -.906E+02 0.620E+01   -.615E+00 0.909E+02 -.678E+01   -.466E-01 -.339E+00 0.555E+00   0.655E-04 0.974E-02 -.520E-04
   0.729E-01 -.557E+02 -.156E+01   -.903E-01 0.556E+02 0.159E+01   0.147E-01 0.436E-01 0.221E-01   0.467E-04 0.777E-02 -.767E-04
   0.834E-01 0.687E+02 0.218E+00   -.929E-01 -.686E+02 -.255E+00   0.847E-02 -.561E-01 -.682E-02   0.771E-04 -.694E-02 0.177E-03
   0.110E+00 -.566E+02 -.265E+01   -.113E+00 0.565E+02 0.264E+01   0.717E-02 0.563E-01 -.188E-01   0.528E-05 0.769E-02 -.705E-04
   0.984E-01 0.688E+02 0.973E+00   -.109E+00 -.687E+02 -.978E+00   0.951E-02 -.209E-01 0.439E-01   -.167E-03 -.718E-02 -.192E-04
   0.105E-01 0.278E+02 -.100E+01   -.106E-01 -.277E+02 0.969E+00   0.189E-02 -.571E-01 0.748E-01   0.730E-05 -.206E-02 -.391E-03
   0.136E-01 -.159E+02 -.186E+01   -.143E-01 0.158E+02 0.190E+01   0.198E-02 0.629E-01 -.702E-01   0.471E-05 0.311E-02 0.178E-04
   0.139E-01 0.277E+02 -.547E-01   -.138E-01 -.277E+02 0.956E-01   0.923E-03 -.503E-01 -.768E-01   -.105E-05 -.209E-02 -.401E-04
   0.133E-01 -.153E+02 -.210E+01   -.126E-01 0.153E+02 0.206E+01   0.709E-03 0.581E-01 0.786E-01   0.406E-05 0.308E-02 -.234E-03
   0.291E+01 -.161E+03 -.602E+02   -.292E+01 0.159E+03 0.615E+02   0.680E-02 0.143E+01 -.130E+01   -.862E-04 0.701E-02 0.107E-03
   0.302E+01 0.164E+03 0.435E+02   -.303E+01 -.163E+03 -.448E+02   0.230E-02 -.140E+01 0.129E+01   -.146E-05 -.717E-02 -.450E-03
   0.314E+01 -.162E+03 0.504E+02   -.311E+01 0.161E+03 -.516E+02   -.331E-01 0.145E+01 0.132E+01   -.205E-03 0.751E-02 0.331E-03
   0.342E+01 0.159E+03 -.611E+02   -.337E+01 -.157E+03 0.624E+02   -.461E-01 -.145E+01 -.128E+01   0.148E-03 -.675E-02 -.531E-03
   0.449E+00 0.112E+03 -.484E+00   -.411E+00 -.112E+03 -.616E-01   -.395E-01 0.324E+00 0.559E+00   0.535E-04 -.756E-02 -.481E-03
   0.478E+00 -.997E+02 -.838E+01   -.442E+00 0.100E+03 0.894E+01   -.416E-01 -.315E+00 -.569E+00   0.651E-04 0.837E-02 -.579E-04
   0.381E+00 0.113E+03 -.213E+01   -.359E+00 -.113E+03 0.268E+01   -.208E-01 0.310E+00 -.544E+00   -.573E-04 -.807E-02 0.245E-03
   0.402E+00 -.955E+02 -.527E+01   -.392E+00 0.958E+02 0.470E+01   -.165E-01 -.344E+00 0.568E+00   -.137E-03 0.856E-02 -.564E-03
   0.715E-01 -.610E+02 -.234E+01   -.785E-01 0.609E+02 0.236E+01   0.704E-02 0.301E-01 0.386E-01   -.237E-04 0.750E-02 -.277E-03
   0.626E-01 0.714E+02 -.207E+01   -.757E-01 -.713E+02 0.204E+01   0.120E-01 -.676E-01 -.511E-02   0.743E-05 -.653E-02 -.159E-03
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 -----------------------------------------------------------------------------------------------
   0.458E+03 -.101E+01 -.138E+01   0.639E-13 0.211E-11 0.711E-13   -.458E+03 0.111E+01 0.151E+01   -.105E+00 0.503E-01 -.142E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.001273      0.000187      0.026679
      0.00000     12.39458      3.05075         0.001023      0.014260     -0.028777
      1.93346     10.46111      5.78509         0.001279     -0.012330     -0.034591
      1.93346     12.39458      1.68358         0.001864      0.016944      0.031661
      0.03280     18.24196      4.40679         0.001262      0.017983     -0.014528
      0.03063      4.61390      3.06799         0.009058      0.005529     -0.004488
      1.96460     18.24450      5.79347         0.018995      0.007248      0.030513
      1.96105      4.60622      1.67572         0.019243      0.002427     -0.030618
      0.00356      6.59259      4.40475         0.002963      0.015464     -0.009783
      0.00490     16.26750      3.06394        -0.014598     -0.039047      0.004732
      1.93442      6.59026      5.79703         0.021036      0.005778      0.001050
      1.93650     16.26720      1.67099         0.002797     -0.018455     -0.012489
      0.00000     14.32804      4.41792         0.003455     -0.018738      0.032934
      0.00000      8.52765      3.05075         0.002640      0.060064     -0.048790
      1.93346     14.32804      5.78509         0.001970     -0.027379     -0.040203
      1.93346      8.52765      1.68358         0.003445      0.043939      0.046933
      0.00000     10.46111      9.88659         0.000205     -0.014422      0.029214
      0.00000     12.39458      8.51942         0.001767      0.011965     -0.026709
      1.93346     10.46111     11.25376         0.002032     -0.016555     -0.028088
      1.93346     12.39458      7.15225         0.001426      0.016808      0.031501
      0.02973     18.23818      9.88038        -0.000756      0.004033     -0.024910
      0.03556      4.61434      8.52596         0.000126     -0.017798      0.010278
      1.96207     18.24114     11.26641        -0.000185      0.004932      0.019706
      1.96997      4.61421      7.14225         0.010427     -0.007261     -0.010080
      0.00570      6.58848      9.87180        -0.002217      0.014704     -0.001111
      0.00575     16.26365      8.53217        -0.014748      0.010286      0.006341
      1.93739      6.58864     11.26539         0.003620      0.003204      0.009754
      1.93710     16.26779      7.13882         0.004186     -0.024186     -0.002423
      0.00000     14.32804      9.88659         0.003933     -0.045235      0.046881
      0.00000      8.52765      8.51942         0.006442      0.029812     -0.040795
      1.93346     14.32804     11.25376         0.002633     -0.044145     -0.039583
      1.93346      8.52765      7.15225        -0.000433      0.045232      0.040443
      0.00000     10.46111     15.35526         0.001400     -0.013367      0.038376
      0.00000     12.39458     13.98809         0.001178      0.017402     -0.033620
      1.93346     10.46111      0.31642         0.000542     -0.006403     -0.039588
      1.93346     12.39458     12.62092         0.001544      0.012649      0.037263
      0.03486     18.24090     15.34969         0.008263      0.019332     -0.030693
      0.03516      4.61547     13.99340        -0.002490     -0.003199      0.005457
      1.97098     18.24314      0.32672        -0.011203      0.024174      0.032166
      1.97002      4.61060     12.60833         0.000356     -0.004146     -0.011270
      0.00639      6.58862     15.34439         0.002845      0.005420      0.003952
      0.00714     16.26620     14.00321        -0.007198     -0.016204     -0.007575
      1.93831      6.58751      0.33415        -0.002819     -0.005414     -0.013141
      1.93935     16.26420     12.60894        -0.006419     -0.000762      0.006905
      0.00000     14.32804     15.35526         0.004931     -0.039009      0.058102
      0.00000      8.52765     13.98809         0.004538      0.027142     -0.034711
      1.93346     14.32804      0.31642        -0.001270     -0.021177     -0.047658
      1.93346      8.52765     12.62092        -0.000200      0.018489      0.048966
      3.86693     10.46111      4.41792         0.002304     -0.003253      0.034496
      3.86693     12.39458      3.05075         0.001741      0.014809     -0.034539
      5.80039     10.46111      5.78509         0.002020     -0.008873     -0.028667
      5.80039     12.39458      1.68358         0.002007      0.015468      0.028994
      3.90007     18.24789      4.40887        -0.003114     -0.003130     -0.014195
      3.89726      4.60339      3.05759        -0.007207      0.008435      0.023165
      5.83380     18.23795      5.79456        -0.022109      0.005091      0.012854
      5.83482      4.61184      1.67628        -0.014626     -0.010302     -0.019451
      3.86612      6.58731      4.40246         0.012278     -0.027170     -0.005685
      3.86933     16.26880      3.06185        -0.001547     -0.006734      0.027653
      5.80300      6.59524      5.79224        -0.021995      0.001949      0.006346
      5.80455     16.26540      1.67382        -0.012821     -0.015483     -0.018930
      3.86693     14.32804      4.41792        -0.000118     -0.000721      0.031264
      3.86693      8.52765      3.05075        -0.003997      0.031457     -0.049726
      5.80039     14.32804      5.78509        -0.000725     -0.026754     -0.034866
      5.80039      8.52765      1.68358         0.002586      0.032140      0.038025
      3.86693     10.46111      9.88659         0.001526     -0.014310      0.032047
      3.86693     12.39458      8.51942         0.002680      0.013389     -0.030617
      5.80039     10.46111     11.25376         0.001544     -0.013185     -0.023699
      5.80039     12.39458      7.15225         0.001611      0.015402      0.026971
      3.89638     18.24349      9.88431         0.001336     -0.003757     -0.013996
      3.90157      4.61255      8.53101        -0.000371     -0.002453     -0.000248
      5.83231     18.23771     11.26821        -0.008305      0.019096      0.005284
      5.83219      4.62468      7.14231        -0.000128     -0.003399      0.005098
      3.87015      6.58910      9.87349         0.002514      0.002854      0.001520
      3.86920     16.26699      8.53461        -0.004034      0.016678     -0.004862
      5.80541      6.59347     11.26155        -0.007707      0.003327      0.012581
      5.80419     16.26504      7.14329        -0.009799     -0.021865     -0.015931
      3.86693     14.32804      9.88659        -0.002297     -0.032479      0.047347
      3.86693      8.52765      8.51942        -0.000580      0.024274     -0.044030
      5.80039     14.32804     11.25376         0.004177     -0.035841     -0.035394
      5.80039      8.52765      7.15225        -0.001280      0.057282      0.038074
      3.86693     10.46111     15.35526         0.002260     -0.013266      0.039460
      3.86693     12.39458     13.98809         0.001680      0.017016     -0.034397
      5.80039     10.46111      0.31642         0.001441     -0.004575     -0.036570
      5.80039     12.39458     12.62092         0.001787      0.011705      0.034446
      3.90165     18.24193     15.34442        -0.000360      0.011292     -0.015151
      3.90313      4.61419     13.99525        -0.000756     -0.008424      0.000286
      5.83401     18.23858      0.32589        -0.002942      0.014557      0.021297
      5.83626      4.61994     12.60671         0.002714     -0.008611     -0.006007
      3.87099      6.58851     15.34399        -0.000907      0.003403      0.011958
      3.87218     16.26560     14.00222        -0.005390     -0.013737     -0.010760
      5.80526      6.58855      0.32962         0.001105      0.004095      0.006706
      5.80672     16.26284     12.61260        -0.006430     -0.000677      0.001348
      3.86693     14.32804     15.35526         0.000363     -0.036245      0.059925
      3.86693      8.52765     13.98809        -0.000681      0.026690     -0.036841
      5.80039     14.32804      0.31642         0.002483     -0.020594     -0.044780
      5.80039      8.52765     12.62092         0.004188      0.032836      0.049835
      7.35822     24.92710      8.60542         0.039235     -0.037319     -0.019932
      0.10930      3.33174      4.16834        -0.004327     -0.016033      0.009644
      2.04068      3.31377      0.58447         0.008024      0.015674      0.019770
      0.11810      3.31254      9.60585         0.012732      0.017748     -0.019096
      2.05582      3.31425      6.06153        -0.024582     -0.002645     -0.015574
      0.11165      3.30977     15.06862        -0.005510      0.013643      0.019447
      2.05239      3.30928     11.52832        -0.008545      0.000750     -0.009497
      3.97890      3.29598      4.13125         0.002997      0.027598      0.022191
      5.92073      3.31463      0.59129        -0.000650     -0.005939     -0.008911
      3.98653      3.30446      9.60315        -0.006882      0.019045      0.008981
      5.91016      3.32936      6.05515        -0.013154     -0.026104     -0.028206
      3.98702      3.31047     15.07307        -0.014439      0.007193      0.017097
      5.92264      3.32100     11.52365        -0.018009     -0.004584     -0.002290
      0.11178     19.53484      3.31719         0.015179      0.000147      0.013871
      2.04493     19.54035      6.87918        -0.011467      0.005370      0.000744
      0.10643     19.54033      8.80060        -0.002065     -0.013667     -0.004975
      2.04051     19.54099     12.34819         0.015315     -0.011652     -0.004568
      0.11212     19.54265     14.26841         0.007986     -0.017122      0.019193
      2.05388     19.54401      1.40828        -0.000762     -0.012689     -0.013218
      3.98322     19.55701      3.33782         0.017384     -0.025422     -0.003845
      5.90992     19.53476      6.88066        -0.000408      0.028364      0.013463
      3.97701     19.55126      8.81167         0.014550     -0.018435     -0.008635
      5.91745     19.54247     12.34505        -0.002902     -0.003594     -0.003214
      3.98012     19.54234     14.26252         0.006618     -0.011153      0.008314
      5.91593     19.54010      1.40663         0.001541      0.002495     -0.000772
      7.09028      3.28039      4.83347         0.004784     -0.043766     -0.039924
      1.28687      3.25240     -0.07387        -0.005557     -0.031267     -0.002459
      7.09974      3.24740     10.26515        -0.021275     -0.015557      0.005317
      1.29821      3.24854      5.40595         0.004955     -0.017160      0.016420
      7.09318      3.24414     15.72880         0.008267     -0.016678     -0.015766
      1.29791      3.23875     10.87135         0.007033     -0.006291      0.015587
      3.22517      3.22355      4.78921         0.016792      0.003631     -0.013987
      5.16694      3.24338     -0.06596        -0.011070     -0.009535      0.013722
      3.23113      3.22809     10.25807         0.011110     -0.000242     -0.011450
      5.15538      3.25301      5.39779         0.013359     -0.011959      0.027029
      3.22842      3.23630     15.72442         0.013128     -0.007734     -0.009298
      5.16678      3.24426     10.86898         0.003739     -0.005361      0.015841
      7.09385     19.59672      2.65550        -0.012604      0.022374      0.012492
      1.28656     19.61138      7.53079         0.006385      0.017932     -0.003374
      7.08727     19.60273      8.14086        -0.000818      0.017682      0.015221
      1.28545     19.61013     13.00425        -0.004876      0.012823     -0.000886
      7.09040     19.61158     13.61343        -0.010427      0.009928     -0.005152
      1.29849     19.61371      2.06419        -0.007811      0.003946     -0.011950
      3.22972     19.63106      2.68151        -0.005505     -0.002959     -0.002241
      5.15219     19.60791      7.53318         0.005978      0.004492     -0.011510
      3.21886     19.62791      8.16162         0.001359      0.003510     -0.010071
      5.16058     19.61805     12.99803        -0.007002      0.003296     -0.004028
      3.22236     19.61276     13.60979        -0.005590      0.008801     -0.002437
      5.16231     19.61874      2.06265        -0.008524     -0.000738     -0.011080
      6.86250     27.00317     10.47175        -0.022767     -0.050880      0.012135
      5.42362     26.26782     11.23997         0.019888      0.001961     -0.040072
      7.03519     26.05043     11.97297        -0.024381      0.013633     -0.040889
      6.87005     23.61772     11.88397        -0.031545     -0.011509     -0.044064
      5.24703     23.67359     11.14419         0.018558     -0.007611     -0.037477
      6.57840     22.80896     10.31778        -0.019786      0.046628      0.024190
      6.53560     27.14697      7.04339        -0.010009     -0.014751      0.002847
      6.33440     26.32610      5.46939        -0.011791      0.007322      0.054307
      4.94490     26.47325      6.57978         0.012593      0.016539      0.014571
      4.77410     23.85939      6.48721         0.021148     -0.018945      0.011875
      6.17520     23.90614      5.38210        -0.015233     -0.011708      0.056649
      6.26297     22.95449      6.89064        -0.004448      0.003462      0.007094
      0.48758     26.14587      8.57265         0.009965      0.012606      0.001696
      0.30445     23.60075      8.48101         0.007334      0.011871      0.002510
      6.72083     24.91212     10.21769        -0.017479      0.011306      0.030321
      6.42507     25.04262      7.14917        -0.005645      0.013084     -0.058806
      6.49585     26.11187     11.00546         0.027196      0.034359     -0.023537
      6.33173     23.69989     10.91719         0.029364     -0.041556     -0.023027
      6.03937     26.30462      6.53833         0.002527     -0.039519      0.030805
      5.88179     23.88843      6.45173        -0.015454      0.045289      0.021654
 -----------------------------------------------------------------------------------
    total drift:                               -0.063025      0.153211      0.112968


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7676544171 eV

  energy  without entropy=     -902.8574619950  energy(sigma->0) =     -902.79759028
 
 d Force = 0.1116541E-03[ 0.531E-05, 0.218E-03]  d Energy = 0.1061791E-03 0.547E-05
 d Force = 0.1690907E+01[ 0.169E+01, 0.169E+01]  d Ewald  = 0.1690907E+01-0.585E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  124(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1322818E-02  (-0.2698251E-01)
 number of electron     595.9999889 magnetization 
 augmentation part       -4.7275426 magnetization 

  free energy =  -0.902768980955E+03  energy without entropy=  -0.902859408743E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  124(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4832834E-03  (-0.5851565E-03)
 number of electron     595.9999889 magnetization 
 augmentation part       -4.7267359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1414
  1.1414

  free energy =  -0.902769464239E+03  energy without entropy=  -0.902859275691E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  124(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2254933E-04  (-0.2477856E-04)
 number of electron     595.9999889 magnetization 
 augmentation part       -4.7268129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3611
  0.8958  1.8263

  free energy =  -0.902769441689E+03  energy without entropy=  -0.902860574811E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  124(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.5521384E-04  (-0.1879765E-04)
 number of electron     595.9999889 magnetization 
 augmentation part       -4.7288921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2002
  2.2509  0.9725  0.3770

  free energy =  -0.902769496903E+03  energy without entropy=  -0.902857248576E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  124(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.5943217E-04  (-0.9293009E-05)
 number of electron     595.9999889 magnetization 
 augmentation part       -4.7274096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1800
  2.4450  0.9685  0.9685  0.3382

  free energy =  -0.902769437471E+03  energy without entropy=  -0.902860075426E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  124(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.3448731E-05  (-0.2082075E-05)
 number of electron     595.9999889 magnetization 
 augmentation part       -4.7274096 magnetization 

  free energy =  -0.902769440920E+03  energy without entropy=  -0.902859749932E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6466       2 -87.6473       3 -87.6473       4 -87.6483       5 -88.0258
       6 -88.0269       7 -88.0228       8 -88.0302       9 -87.6310      10 -87.6328
      11 -87.6338      12 -87.6332      13 -87.6557      14 -87.6541      15 -87.6549
      16 -87.6558      17 -87.6495      18 -87.6483      19 -87.6495      20 -87.6478
      21 -88.0192      22 -88.0265      23 -88.0199      24 -88.0236      25 -87.6334
      26 -87.6310      27 -87.6336      28 -87.6317      29 -87.6571      30 -87.6580
      31 -87.6571      32 -87.6563      33 -87.6482      34 -87.6485      35 -87.6487
      36 -87.6486      37 -88.0271      38 -88.0253      39 -88.0274      40 -88.0284
      41 -87.6354      42 -87.6325      43 -87.6347      44 -87.6314      45 -87.6555
      46 -87.6588      47 -87.6566      48 -87.6588      49 -87.6497      50 -87.6496
      51 -87.6456      52 -87.6476      53 -88.0275      54 -88.0317      55 -88.0287
      56 -88.0299      57 -87.6400      58 -87.6358      59 -87.6337      60 -87.6340
      61 -87.6591      62 -87.6593      63 -87.6553      64 -87.6576      65 -87.6505
      66 -87.6497      67 -87.6483      68 -87.6463      69 -88.0235      70 -88.0302
      71 -88.0216      72 -88.0293      73 -87.6333      74 -87.6352      75 -87.6311
      76 -87.6323      77 -87.6593      78 -87.6596      79 -87.6590      80 -87.6558
      81 -87.6491      82 -87.6492      83 -87.6482      84 -87.6480      85 -88.0302
      86 -88.0299      87 -88.0307      88 -88.0253      89 -87.6374      90 -87.6325
      91 -87.6350      92 -87.6318      93 -87.6567      94 -87.6604      95 -87.6571
      96 -87.6582      97 -86.2211      98 -74.8054      99 -74.8150     100 -74.8213
     101 -74.8091     102 -74.8225     103 -74.8239     104 -74.8258     105 -74.8253
     106 -74.8315     107 -74.8455     108 -74.8263     109 -74.8300     110 -74.8144
     111 -74.8074     112 -74.8074     113 -74.8138     114 -74.8217     115 -74.8160
     116 -74.8237     117 -74.8367     118 -74.8206     119 -74.8245     120 -74.8213
     121 -74.8395     122 -38.1407     123 -38.1919     124 -38.1986     125 -38.1719
     126 -38.2035     127 -38.2104     128 -38.2000     129 -38.2135     130 -38.2153
     131 -38.2116     132 -38.2123     133 -38.2140     134 -38.1828     135 -38.1956
     136 -38.1886     137 -38.1925     138 -38.2026     139 -38.1958     140 -38.2127
     141 -38.2198     142 -38.2114     143 -38.2073     144 -38.1968     145 -38.2268
     146 -34.9836     147 -34.6987     148 -34.7283     149 -34.7197     150 -34.6877
     151 -34.9680     152 -34.9720     153 -34.7231     154 -34.6787     155 -34.6673
     156 -34.7135     157 -34.9615     158 -33.4311     159 -33.4294     160 -66.0308
     161 -66.0326     162 -52.1055     163 -52.0972     164 -52.0992     165 -52.0925
 
 
 
 E-fermi :   2.2470     XC(G=0):  -6.8067     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5112      2.00000
      2     -19.5046      2.00000
      3     -19.4837      2.00000
      4     -19.4778      2.00000
      5     -19.4772      2.00000
      6     -19.4704      2.00000
      7     -19.0230      2.00000
      8     -19.0217      2.00000
      9     -19.0209      2.00000
     10     -19.0192      2.00000
     11     -19.0182      2.00000
     12     -19.0148      2.00000
     13     -19.0144      2.00000
     14     -19.0127      2.00000
     15     -19.0124      2.00000
     16     -19.0116      2.00000
     17     -19.0068      2.00000
     18     -19.0064      2.00000
     19     -18.6044      2.00000
     20     -18.6013      2.00000
     21     -18.5991      2.00000
     22     -18.5948      2.00000
     23     -18.5594      2.00000
     24     -18.5567      2.00000
     25     -15.4090      2.00000
     26     -15.1925      2.00000
     27     -10.4870      2.00000
     28     -10.4358      2.00000
     29     -10.2469      2.00000
     30      -9.9170      2.00000
     31      -9.7775      2.00000
     32      -9.7766      2.00000
     33      -9.4674      2.00000
     34      -9.4667      2.00000
     35      -9.4507      2.00000
     36      -9.0457      2.00000
     37      -9.0454      2.00000
     38      -8.9330      2.00000
     39      -8.7497      2.00000
     40      -8.6246      2.00000
     41      -8.6226      2.00000
     42      -8.4069      2.00000
     43      -8.4060      2.00000
     44      -8.3610      2.00000
     45      -8.2950      2.00000
     46      -8.2928      2.00000
     47      -8.2701      2.00000
     48      -8.2693      2.00000
     49      -8.1316      2.00000
     50      -8.1313      2.00000
     51      -8.1293      2.00000
     52      -8.1285      2.00000
     53      -8.1170      2.00000
     54      -8.1158      2.00000
     55      -8.1113      2.00000
     56      -8.0523      2.00000
     57      -8.0483      2.00000
     58      -8.0349      2.00000
     59      -8.0326      2.00000
     60      -8.0305      2.00000
     61      -8.0283      2.00000
     62      -8.0278      2.00000
     63      -8.0270      2.00000
     64      -7.8197      2.00000
     65      -7.8186      2.00000
     66      -7.8158      2.00000
     67      -7.8153      2.00000
     68      -7.7942      2.00000
     69      -7.7882      2.00000
     70      -7.6911      2.00000
     71      -7.4405      2.00000
     72      -7.4370      2.00000
     73      -7.4050      2.00000
     74      -7.4044      2.00000
     75      -7.4042      2.00000
     76      -7.4034      2.00000
     77      -7.2022      2.00000
     78      -7.1968      2.00000
     79      -7.1929      2.00000
     80      -7.1863      2.00000
     81      -6.9964      2.00000
     82      -6.9945      2.00000
     83      -6.9832      2.00000
     84      -6.8894      2.00000
     85      -6.8889      2.00000
     86      -6.7876      2.00000
     87      -6.7864      2.00000
     88      -6.7862      2.00000
     89      -6.7850      2.00000
     90      -6.4536      2.00000
     91      -6.1948      2.00000
     92      -6.1923      2.00000
     93      -6.1644      2.00000
     94      -6.1584      2.00000
     95      -6.1346      2.00000
     96      -6.1017      2.00000
     97      -6.0953      2.00000
     98      -6.0574      2.00000
     99      -6.0567      2.00000
    100      -6.0563      2.00000
    101      -6.0544      2.00000
    102      -6.0300      2.00000
    103      -5.6948      2.00000
    104      -5.4841      2.00000
    105      -5.4804      2.00000
    106      -5.4391      2.00000
    107      -5.4322      2.00000
    108      -5.3924      2.00000
    109      -5.3916      2.00000
    110      -5.3910      2.00000
    111      -5.3892      2.00000
    112      -5.1256      2.00000
    113      -5.1253      2.00000
    114      -5.1248      2.00000
    115      -5.1246      2.00000
    116      -5.0898      2.00000
    117      -5.0211      2.00000
    118      -5.0199      2.00000
    119      -4.8669      2.00000
    120      -4.8648      2.00000
    121      -4.8632      2.00000
    122      -4.8609      2.00000
    123      -4.6929      2.00000
    124      -4.6912      2.00000
    125      -4.6907      2.00000
    126      -4.6882      2.00000
    127      -4.6714      2.00000
    128      -4.6632      2.00000
    129      -4.6624      2.00000
    130      -4.6615      2.00000
    131      -4.6596      2.00000
    132      -4.5152      2.00000
    133      -4.3952      2.00000
    134      -4.3942      2.00000
    135      -4.3547      2.00000
    136      -4.3527      2.00000
    137      -4.2459      2.00000
    138      -4.1565      2.00000
    139      -4.1519      2.00000
    140      -4.0888      2.00000
    141      -4.0885      2.00000
    142      -4.0529      2.00000
    143      -4.0086      2.00000
    144      -3.9638      2.00000
    145      -3.8765      2.00000
    146      -3.7428      2.00000
    147      -3.7411      2.00000
    148      -3.6009      2.00000
    149      -3.5997      2.00000
    150      -3.4163      2.00000
    151      -3.4121      2.00000
    152      -3.4039      2.00000
    153      -3.3994      2.00000
    154      -3.3982      2.00000
    155      -3.3960      2.00000
    156      -3.3941      2.00000
    157      -3.3673      2.00000
    158      -3.3567      2.00000
    159      -3.3549      2.00000
    160      -3.3538      2.00000
    161      -3.3503      2.00000
    162      -3.3343      2.00000
    163      -3.0956      2.00000
    164      -3.0917      2.00000
    165      -3.0201      2.00000
    166      -2.9227      2.00000
    167      -2.9207      2.00000
    168      -2.8499      2.00000
    169      -2.8480      2.00000
    170      -2.8445      2.00000
    171      -2.8424      2.00000
    172      -2.6745      2.00000
    173      -2.6734      2.00000
    174      -2.6668      2.00000
    175      -2.6651      2.00000
    176      -2.6416      2.00000
    177      -2.5635      2.00000
    178      -2.5323      2.00000
    179      -2.5108      2.00000
    180      -2.5082      2.00000
    181      -2.4483      2.00000
    182      -2.4453      2.00000
    183      -2.4424      2.00000
    184      -2.4393      2.00000
    185      -2.4359      2.00000
    186      -2.4316      2.00000
    187      -2.4299      2.00000
    188      -2.4286      2.00000
    189      -2.4276      2.00000
    190      -2.3859      2.00000
    191      -2.3616      2.00000
    192      -2.3318      2.00000
    193      -2.3301      2.00000
    194      -2.3288      2.00000
    195      -2.3272      2.00000
    196      -2.3102      2.00000
    197      -2.1158      2.00000
    198      -2.1147      2.00000
    199      -2.0951      2.00000
    200      -2.0940      2.00000
    201      -2.0574      2.00000
    202      -2.0241      2.00000
    203      -1.9780      2.00000
    204      -1.9774      2.00000
    205      -1.9766      2.00000
    206      -1.9756      2.00000
    207      -1.9056      2.00000
    208      -1.8689      2.00000
    209      -1.8682      2.00000
    210      -1.8678      2.00000
    211      -1.8656      2.00000
    212      -1.7842      2.00000
    213      -1.7817      2.00000
    214      -1.6760      2.00000
    215      -1.6727      2.00000
    216      -1.6434      2.00000
    217      -1.6063      2.00000
    218      -1.5161      2.00000
    219      -1.4635      2.00000
    220      -1.4617      2.00000
    221      -1.2971      2.00000
    222      -1.2962      2.00000
    223      -1.2961      2.00000
    224      -1.2915      2.00000
    225      -1.2637      2.00000
    226      -1.2634      2.00000
    227      -1.2275      2.00000
    228      -1.1108      2.00000
    229      -1.1090      2.00000
    230      -1.1071      2.00000
    231      -1.1070      2.00000
    232      -1.0787      2.00000
    233      -1.0780      2.00000
    234      -1.0571      2.00000
    235      -1.0568      2.00000
    236      -1.0561      2.00000
    237      -1.0531      2.00000
    238      -0.9262      2.00000
    239      -0.9251      2.00000
    240      -0.9087      2.00000
    241      -0.8976      2.00000
    242      -0.8967      2.00000
    243      -0.8693      2.00000
    244      -0.8097      2.00000
    245      -0.8088      2.00000
    246      -0.6110      2.00000
    247      -0.6083      2.00000
    248      -0.5186      2.00000
    249      -0.5170      2.00000
    250      -0.4764      2.00000
    251      -0.4757      2.00000
    252      -0.4577      2.00000
    253      -0.4564      2.00000
    254      -0.4558      2.00000
    255      -0.4547      2.00000
    256      -0.4466      2.00000
    257      -0.3591      2.00000
    258      -0.3565      2.00000
    259      -0.3039      2.00000
    260      -0.3039      2.00000
    261      -0.2494      2.00000
    262      -0.2478      2.00000
    263      -0.2471      2.00000
    264      -0.2435      2.00000
    265      -0.1182      2.00000
    266      -0.1160      2.00000
    267      -0.0339      2.00000
    268       0.0091      2.00000
    269       0.0126      2.00000
    270       0.0685      2.00000
    271       0.1049      2.00000
    272       0.1060      2.00000
    273       0.1085      2.00000
    274       0.1107      2.00000
    275       0.1518      2.00000
    276       0.1527      2.00000
    277       0.2539      2.00000
    278       0.2560      2.00000
    279       0.3451      2.00000
    280       0.3452      2.00000
    281       0.4176      2.00000
    282       0.4189      2.00000
    283       0.4889      2.00000
    284       0.4904      2.00000
    285       0.4980      2.00000
    286       0.4987      2.00000
    287       0.5645      2.00000
    288       0.6837      2.00000
    289       0.7672      2.00000
    290       0.7701      2.00000
    291       0.7782      2.00000
    292       0.7808      2.00000
    293       0.8859      2.00000
    294       1.0014      2.00000
    295       1.2928      2.00000
    296       1.4234      2.00000
    297       1.6270      2.00011
    298       2.0759      2.00585
    299       2.3046      0.53426
    300       2.4400     -0.04218
    301       2.4426     -0.04532
    302       2.5241     -0.06458
    303       2.5252     -0.06418
    304       2.5256     -0.06404
    305       2.5259     -0.06395
    306       2.5810     -0.03976
    307       2.8032     -0.00060
    308       2.8832     -0.00007
    309       2.8849     -0.00006
    310       2.9912     -0.00000
    311       3.0903     -0.00000
    312       3.0915     -0.00000
    313       3.1872     -0.00000
    314       3.1900     -0.00000
    315       3.1984     -0.00000
    316       3.1996     -0.00000
    317       3.2758     -0.00000
    318       3.2768     -0.00000
    319       3.2781     -0.00000
    320       3.2793     -0.00000
    321       3.2802     -0.00000
    322       3.3429     -0.00000
    323       3.3433     -0.00000
    324       3.3679     -0.00000
    325       3.3682     -0.00000
    326       3.4037     -0.00000
    327       3.4060     -0.00000
    328       3.4740     -0.00000
    329       3.4770     -0.00000
    330       3.4774     -0.00000
    331       3.4780     -0.00000
    332       3.4803     -0.00000
    333       3.4821     -0.00000
    334       3.5537     -0.00000
    335       3.5546     -0.00000
    336       3.5550     -0.00000
    337       3.5555     -0.00000
    338       3.6273     -0.00000
    339       3.6283     -0.00000
    340       3.6295     -0.00000
    341       3.6325     -0.00000
    342       3.8843     -0.00000
    343       3.8860     -0.00000
    344       4.0041     -0.00000
    345       4.0349     -0.00000
    346       4.0353     -0.00000
    347       4.0369     -0.00000
    348       4.0372     -0.00000
    349       4.1232     -0.00000
    350       4.1246     -0.00000
    351       4.1313     -0.00000
    352       4.1336     -0.00000
    353       4.1371     -0.00000
    354       4.1624     -0.00000
    355       4.3580     -0.00000
    356       4.3585     -0.00000
    357       4.3599     -0.00000
    358       4.3604     -0.00000
    359       4.3655     -0.00000
    360       4.3852     -0.00000
    361       4.4208     -0.00000
    362       4.4227     -0.00000
    363       4.4577     -0.00000
    364       4.4583     -0.00000
    365       4.5282     -0.00000
    366       4.5930     -0.00000
    367       4.7276     -0.00000
    368       4.7287     -0.00000
    369       4.7491     -0.00000
    370       4.7528     -0.00000
    371       4.8042     -0.00000
    372       4.8296     -0.00000
    373       4.8300     -0.00000
    374       4.9110     -0.00000
    375       4.9404     -0.00000
    376       4.9413     -0.00000
    377       4.9447     -0.00000
    378       4.9454     -0.00000
    379       4.9756     -0.00000
    380       4.9786     -0.00000
    381       5.0494     -0.00000
    382       5.0508     -0.00000
    383       5.0755     -0.00000
    384       5.0760     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3726      2.00000
      2     -19.3654      2.00000
      3     -19.3583      2.00000
      4     -19.3539      2.00000
      5     -19.3510      2.00000
      6     -19.3439      2.00000
      7     -19.3436      2.00000
      8     -19.3391      2.00000
      9     -19.3365      2.00000
     10     -19.3336      2.00000
     11     -19.3330      2.00000
     12     -19.3245      2.00000
     13     -18.7234      2.00000
     14     -18.7223      2.00000
     15     -18.7207      2.00000
     16     -18.7184      2.00000
     17     -18.7143      2.00000
     18     -18.7087      2.00000
     19     -18.7061      2.00000
     20     -18.7032      2.00000
     21     -18.6947      2.00000
     22     -18.6930      2.00000
     23     -18.6808      2.00000
     24     -18.6757      2.00000
     25     -15.4090      2.00000
     26     -15.1924      2.00000
     27     -10.4869      2.00000
     28     -10.4357      2.00000
     29      -9.7196      2.00000
     30      -9.7188      2.00000
     31      -9.4019      2.00000
     32      -9.3992      2.00000
     33      -9.2795      2.00000
     34      -9.2786      2.00000
     35      -9.2784      2.00000
     36      -9.2776      2.00000
     37      -8.9976      2.00000
     38      -8.9972      2.00000
     39      -8.9946      2.00000
     40      -8.9936      2.00000
     41      -8.9629      2.00000
     42      -8.9602      2.00000
     43      -8.7499      2.00000
     44      -8.6425      2.00000
     45      -8.6391      2.00000
     46      -8.6372      2.00000
     47      -8.6367      2.00000
     48      -8.4841      2.00000
     49      -8.4807      2.00000
     50      -8.2907      2.00000
     51      -8.2860      2.00000
     52      -8.2838      2.00000
     53      -8.2834      2.00000
     54      -8.1114      2.00000
     55      -8.0232      2.00000
     56      -8.0227      2.00000
     57      -8.0224      2.00000
     58      -8.0209      2.00000
     59      -7.9692      2.00000
     60      -7.9685      2.00000
     61      -7.9647      2.00000
     62      -7.9628      2.00000
     63      -7.9359      2.00000
     64      -7.9331      2.00000
     65      -7.6977      2.00000
     66      -7.6970      2.00000
     67      -7.6961      2.00000
     68      -7.6947      2.00000
     69      -7.6576      2.00000
     70      -7.6546      2.00000
     71      -7.6530      2.00000
     72      -7.6523      2.00000
     73      -7.2861      2.00000
     74      -7.2802      2.00000
     75      -7.2773      2.00000
     76      -7.2765      2.00000
     77      -7.2641      2.00000
     78      -7.2622      2.00000
     79      -7.2359      2.00000
     80      -7.2319      2.00000
     81      -7.2291      2.00000
     82      -7.2277      2.00000
     83      -7.2244      2.00000
     84      -7.2187      2.00000
     85      -7.2097      2.00000
     86      -7.2068      2.00000
     87      -6.5443      2.00000
     88      -6.5436      2.00000
     89      -6.5295      2.00000
     90      -6.5291      2.00000
     91      -6.1067      2.00000
     92      -6.1035      2.00000
     93      -6.1014      2.00000
     94      -6.0978      2.00000
     95      -6.0951      2.00000
     96      -6.0921      2.00000
     97      -6.0294      2.00000
     98      -6.0114      2.00000
     99      -6.0057      2.00000
    100      -6.0019      2.00000
    101      -5.9989      2.00000
    102      -5.9257      2.00000
    103      -5.9248      2.00000
    104      -5.4886      2.00000
    105      -5.4850      2.00000
    106      -5.3345      2.00000
    107      -5.3283      2.00000
    108      -5.3248      2.00000
    109      -5.3187      2.00000
    110      -4.9977      2.00000
    111      -4.9972      2.00000
    112      -4.9967      2.00000
    113      -4.9954      2.00000
    114      -4.8537      2.00000
    115      -4.8494      2.00000
    116      -4.8103      2.00000
    117      -4.8081      2.00000
    118      -4.8073      2.00000
    119      -4.8059      2.00000
    120      -4.6710      2.00000
    121      -4.5528      2.00000
    122      -4.5509      2.00000
    123      -4.5503      2.00000
    124      -4.5493      2.00000
    125      -4.3347      2.00000
    126      -4.3336      2.00000
    127      -4.3326      2.00000
    128      -4.3314      2.00000
    129      -4.2867      2.00000
    130      -4.2829      2.00000
    131      -4.2477      2.00000
    132      -4.2458      2.00000
    133      -4.2444      2.00000
    134      -4.2434      2.00000
    135      -4.2425      2.00000
    136      -4.0562      2.00000
    137      -3.9640      2.00000
    138      -3.9323      2.00000
    139      -3.9302      2.00000
    140      -3.9289      2.00000
    141      -3.9279      2.00000
    142      -3.8776      2.00000
    143      -3.6427      2.00000
    144      -3.6414      2.00000
    145      -3.5620      2.00000
    146      -3.5609      2.00000
    147      -3.5592      2.00000
    148      -3.5583      2.00000
    149      -3.2972      2.00000
    150      -3.2944      2.00000
    151      -3.2937      2.00000
    152      -3.2923      2.00000
    153      -3.2154      2.00000
    154      -3.2042      2.00000
    155      -3.1942      2.00000
    156      -3.1824      2.00000
    157      -3.1000      2.00000
    158      -3.0946      2.00000
    159      -3.0920      2.00000
    160      -3.0913      2.00000
    161      -3.0165      2.00000
    162      -2.9999      2.00000
    163      -2.9992      2.00000
    164      -2.9976      2.00000
    165      -2.9969      2.00000
    166      -2.9533      2.00000
    167      -2.9522      2.00000
    168      -2.9513      2.00000
    169      -2.9505      2.00000
    170      -2.8990      2.00000
    171      -2.8977      2.00000
    172      -2.8972      2.00000
    173      -2.8961      2.00000
    174      -2.8784      2.00000
    175      -2.8755      2.00000
    176      -2.7646      2.00000
    177      -2.7566      2.00000
    178      -2.7343      2.00000
    179      -2.7256      2.00000
    180      -2.6171      2.00000
    181      -2.6167      2.00000
    182      -2.4626      2.00000
    183      -2.4605      2.00000
    184      -2.3872      2.00000
    185      -2.3626      2.00000
    186      -2.3518      2.00000
    187      -2.3503      2.00000
    188      -2.3487      2.00000
    189      -2.3459      2.00000
    190      -2.3257      2.00000
    191      -2.3250      2.00000
    192      -2.3240      2.00000
    193      -2.3231      2.00000
    194      -2.1801      2.00000
    195      -2.1788      2.00000
    196      -2.1768      2.00000
    197      -2.1731      2.00000
    198      -2.1574      2.00000
    199      -2.1561      2.00000
    200      -2.1520      2.00000
    201      -2.1507      2.00000
    202      -2.1463      2.00000
    203      -2.1451      2.00000
    204      -2.1425      2.00000
    205      -2.1416      2.00000
    206      -2.0477      2.00000
    207      -2.0457      2.00000
    208      -2.0231      2.00000
    209      -1.9312      2.00000
    210      -1.9308      2.00000
    211      -1.9073      2.00000
    212      -1.8905      2.00000
    213      -1.8887      2.00000
    214      -1.8867      2.00000
    215      -1.8831      2.00000
    216      -1.7291      2.00000
    217      -1.7278      2.00000
    218      -1.7271      2.00000
    219      -1.7242      2.00000
    220      -1.6696      2.00000
    221      -1.6663      2.00000
    222      -1.6379      2.00000
    223      -1.6375      2.00000
    224      -1.6358      2.00000
    225      -1.6357      2.00000
    226      -1.6205      2.00000
    227      -1.6163      2.00000
    228      -1.5239      2.00000
    229      -1.5235      2.00000
    230      -1.5233      2.00000
    231      -1.5213      2.00000
    232      -1.5143      2.00000
    233      -1.3135      2.00000
    234      -1.3119      2.00000
    235      -1.2932      2.00000
    236      -1.2100      2.00000
    237      -1.2096      2.00000
    238      -1.2070      2.00000
    239      -1.2057      2.00000
    240      -1.1395      2.00000
    241      -1.1371      2.00000
    242      -1.0355      2.00000
    243      -1.0324      2.00000
    244      -1.0258      2.00000
    245      -1.0243      2.00000
    246      -0.9911      2.00000
    247      -0.9891      2.00000
    248      -0.9740      2.00000
    249      -0.9728      2.00000
    250      -0.9713      2.00000
    251      -0.9698      2.00000
    252      -0.8668      2.00000
    253      -0.6428      2.00000
    254      -0.6399      2.00000
    255      -0.5827      2.00000
    256      -0.5822      2.00000
    257      -0.5820      2.00000
    258      -0.5816      2.00000
    259      -0.5303      2.00000
    260      -0.5294      2.00000
    261      -0.5286      2.00000
    262      -0.5279      2.00000
    263      -0.5145      2.00000
    264      -0.5137      2.00000
    265      -0.5130      2.00000
    266      -0.5119      2.00000
    267      -0.3876      2.00000
    268      -0.3871      2.00000
    269      -0.2660      2.00000
    270      -0.2647      2.00000
    271      -0.2621      2.00000
    272      -0.2617      2.00000
    273      -0.1707      2.00000
    274      -0.1668      2.00000
    275      -0.1005      2.00000
    276      -0.0995      2.00000
    277      -0.0751      2.00000
    278      -0.0728      2.00000
    279       0.0146      2.00000
    280       0.0157      2.00000
    281       0.0161      2.00000
    282       0.0178      2.00000
    283       0.0968      2.00000
    284       0.0981      2.00000
    285       0.0996      2.00000
    286       0.1006      2.00000
    287       0.4201      2.00000
    288       0.4213      2.00000
    289       0.4222      2.00000
    290       0.4240      2.00000
    291       0.5948      2.00000
    292       0.5953      2.00000
    293       0.5964      2.00000
    294       0.5969      2.00000
    295       0.6454      2.00000
    296       0.6481      2.00000
    297       1.6228      2.00009
    298       2.0830      1.99008
    299       2.4915     -0.07091
    300       2.4923     -0.07091
    301       2.7549     -0.00194
    302       2.7564     -0.00187
    303       3.0094     -0.00000
    304       3.0106     -0.00000
    305       3.3103     -0.00000
    306       3.3127     -0.00000
    307       3.3137     -0.00000
    308       3.3149     -0.00000
    309       3.3154     -0.00000
    310       3.3162     -0.00000
    311       3.4156     -0.00000
    312       3.4159     -0.00000
    313       3.4165     -0.00000
    314       3.4173     -0.00000
    315       3.6394     -0.00000
    316       3.6414     -0.00000
    317       3.6587     -0.00000
    318       3.6602     -0.00000
    319       3.6615     -0.00000
    320       3.6638     -0.00000
    321       3.6930     -0.00000
    322       3.6979     -0.00000
    323       3.6998     -0.00000
    324       3.7028     -0.00000
    325       3.7727     -0.00000
    326       3.7753     -0.00000
    327       3.7758     -0.00000
    328       3.7761     -0.00000
    329       4.0610     -0.00000
    330       4.0617     -0.00000
    331       4.0627     -0.00000
    332       4.0642     -0.00000
    333       4.1078     -0.00000
    334       4.1107     -0.00000
    335       4.2027     -0.00000
    336       4.2044     -0.00000
    337       4.2162     -0.00000
    338       4.2174     -0.00000
    339       4.3916     -0.00000
    340       4.3940     -0.00000
    341       4.3948     -0.00000
    342       4.3964     -0.00000
    343       4.4900     -0.00000
    344       4.4910     -0.00000
    345       4.4918     -0.00000
    346       4.4930     -0.00000
    347       4.4947     -0.00000
    348       4.4966     -0.00000
    349       4.5445     -0.00000
    350       4.5453     -0.00000
    351       4.5467     -0.00000
    352       4.5480     -0.00000
    353       4.5926     -0.00000
    354       4.5989     -0.00000
    355       4.8256     -0.00000
    356       4.8264     -0.00000
    357       4.8280     -0.00000
    358       4.8291     -0.00000
    359       4.9499     -0.00000
    360       4.9514     -0.00000
    361       4.9919     -0.00000
    362       4.9931     -0.00000
    363       4.9934     -0.00000
    364       4.9940     -0.00000
    365       4.9968     -0.00000
    366       4.9995     -0.00000
    367       5.1273     -0.00000
    368       5.1283     -0.00000
    369       5.1319     -0.00000
    370       5.1323     -0.00000
    371       5.1509     -0.00000
    372       5.1545     -0.00000
    373       5.3178     -0.00000
    374       5.3218     -0.00000
    375       5.3533     -0.00000
    376       5.3562     -0.00000
    377       5.3568     -0.00000
    378       5.3584     -0.00000
    379       5.4147     -0.00000
    380       5.4150     -0.00000
    381       5.4167     -0.00000
    382       5.4179     -0.00000
    383       5.6447     -0.00000
    384       5.6463     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.415  36.863  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
  0.000   0.000  -0.000   0.000   4.255  -0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
  0.000   0.000  -0.000   0.000   7.933  -0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.002   0.000  -0.001   0.001   0.000
 -2.059   0.880   0.001  -0.003  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.002   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.002   2.892  -0.000   0.000  -0.648   0.000
  0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153   0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23704.67292-33811.00229 24141.12558    49.23196   -47.49428   102.23687
  Hartree 30574.48526-24631.96379 29881.18945    32.71215   -45.96579    72.44569
  E(xc)   -2173.93537 -2177.23465 -2170.81811     0.05669     0.03600     0.07434
  Local  -61705.92900 50934.20736-61357.12358   -80.22634    94.63996  -172.42393
  n-local  2965.42115  2971.76331  2983.18001     0.56660    -0.05500     0.77059
  augment  -398.08141  -385.35692  -397.88904    -0.05567    -0.03569    -0.09513
  Kinetic  6765.58343  6817.32457  6606.83620    -2.17511    -1.17095    -2.96835
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.4320101    -19.9113806    -51.1484803      0.1102769     -0.0457558      0.0400805
  in kB       -2.4094570     -8.8320190    -22.6877461      0.0489151     -0.0202958      0.0177783
  external PRESSURE =     -11.3097407 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.159E-01 0.273E+02 0.174E+01   0.146E-01 -.272E+02 -.178E+01   0.222E-02 -.404E-01 0.716E-01   0.365E-04 0.574E-04 -.523E-05
   -.125E-01 -.162E+02 0.173E+01   0.111E-01 0.162E+02 -.168E+01   0.200E-02 0.600E-01 -.712E-01   0.112E-04 0.113E-04 -.142E-04
   -.381E-01 0.272E+02 0.160E+01   0.356E-01 -.272E+02 -.156E+01   0.348E-02 -.506E-01 -.760E-01   -.215E-04 0.154E-03 -.135E-04
   -.202E-01 -.166E+02 0.825E+00   0.194E-01 0.165E+02 -.863E+00   0.230E-02 0.557E-01 0.703E-01   -.417E-04 -.704E-04 -.306E-05
   0.148E+01 -.150E+03 -.375E+02   -.143E+01 0.148E+03 0.388E+02   -.456E-01 0.144E+01 -.124E+01   0.288E-03 0.454E-03 0.247E-03
   0.207E+01 0.166E+03 0.615E+02   -.206E+01 -.164E+03 -.627E+02   -.765E-03 -.144E+01 0.120E+01   0.278E-03 -.122E-03 -.134E-03
   0.189E+01 -.144E+03 0.654E+02   -.188E+01 0.142E+03 -.666E+02   -.477E-02 0.137E+01 0.127E+01   -.107E-03 -.486E-03 0.224E-04
   0.263E+01 0.169E+03 -.480E+02   -.257E+01 -.168E+03 0.493E+02   -.570E-01 -.141E+01 -.129E+01   0.330E-03 0.107E-03 -.360E-03
   0.413E-01 0.108E+03 0.669E+01   -.203E-01 -.108E+03 -.729E+01   -.213E-01 0.332E+00 0.590E+00   0.157E-03 0.320E-03 -.559E-03
   0.565E-01 -.100E+03 0.371E+01   -.342E-01 0.101E+03 -.313E+01   -.349E-01 -.356E+00 -.578E+00   0.313E-05 -.745E-03 0.897E-04
   -.777E-01 0.107E+03 0.189E+01   0.108E+00 -.107E+03 -.133E+01   -.125E-01 0.329E+00 -.553E+00   0.267E-03 -.113E-03 -.267E-03
   0.125E+00 -.103E+03 0.478E+01   -.822E-01 0.103E+03 -.533E+01   -.407E-01 -.343E+00 0.543E+00   -.158E-03 -.297E-03 -.121E-03
   -.201E-01 -.588E+02 0.335E+01   0.175E-01 0.588E+02 -.333E+01   0.527E-02 0.557E-01 0.160E-01   0.360E-05 -.245E-04 -.168E-03
   -.508E-03 0.711E+02 0.248E+01   -.660E-02 -.710E+02 -.249E+01   0.985E-02 0.575E-02 -.499E-01   0.311E-04 0.138E-04 -.429E-04
   -.672E-01 -.574E+02 0.341E+01   0.613E-01 0.573E+02 -.343E+01   0.787E-02 0.489E-01 -.147E-01   0.544E-04 -.696E-04 0.150E-04
   -.248E-01 0.719E+02 0.109E+01   0.256E-01 -.718E+02 -.106E+01   0.255E-02 -.281E-01 0.140E-01   -.698E-04 0.103E-03 0.275E-04
   -.218E-01 0.273E+02 -.841E+00   0.198E-01 -.272E+02 0.802E+00   0.181E-02 -.618E-01 0.690E-01   0.248E-04 0.151E-03 0.510E-04
   -.215E-01 -.144E+02 0.229E+00   0.207E-01 0.144E+02 -.192E+00   0.223E-02 0.541E-01 -.636E-01   0.233E-04 -.162E-03 -.670E-04
   -.947E-02 0.274E+02 -.145E+01   0.969E-02 -.274E+02 0.149E+01   0.152E-02 -.603E-01 -.674E-01   0.107E-04 0.141E-03 -.112E-04
   -.296E-01 -.147E+02 0.116E+01   0.275E-01 0.147E+02 -.121E+01   0.303E-02 0.577E-01 0.776E-01   0.339E-04 -.666E-04 -.217E-04
   0.265E+00 -.133E+03 -.576E+02   -.265E+00 0.131E+03 0.589E+02   -.222E-02 0.138E+01 -.128E+01   -.115E-03 0.591E-03 -.891E-03
   0.206E+01 0.151E+03 0.519E+02   -.200E+01 -.149E+03 -.532E+02   -.579E-01 -.141E+01 0.127E+01   0.991E-04 0.743E-06 -.387E-03
   0.153E+01 -.141E+03 0.398E+02   -.150E+01 0.140E+03 -.411E+02   -.281E-01 0.140E+01 0.130E+01   0.248E-03 -.493E-03 -.164E-03
   0.222E+01 0.153E+03 -.472E+02   -.221E+01 -.151E+03 0.485E+02   -.774E-02 -.136E+01 -.126E+01   -.202E-03 0.337E-03 -.144E-03
   0.160E-01 0.105E+03 -.218E+00   0.494E-02 -.105E+03 -.346E+00   -.245E-01 0.323E+00 0.562E+00   0.146E-03 0.295E-03 0.503E-04
   -.239E+00 -.894E+02 -.107E+01   0.255E+00 0.898E+02 0.164E+01   -.287E-01 -.310E+00 -.563E+00   0.249E-04 0.240E-03 -.493E-04
   0.161E+00 0.107E+03 -.596E+01   -.126E+00 -.107E+03 0.651E+01   -.324E-01 0.337E+00 -.532E+00   -.514E-05 0.224E-03 0.632E-04
   -.117E+00 -.915E+02 0.630E+01   0.133E+00 0.918E+02 -.686E+01   -.164E-01 -.336E+00 0.559E+00   0.377E-03 0.103E-03 -.132E-03
   -.413E-01 -.555E+02 -.165E+01   0.352E-01 0.554E+02 0.166E+01   0.932E-02 0.284E-01 0.361E-01   -.343E-04 -.347E-03 0.218E-03
   -.827E-02 0.686E+02 0.192E+00   0.119E-01 -.685E+02 -.216E+00   0.226E-02 -.423E-01 -.170E-01   0.753E-04 0.391E-03 0.577E-04
   -.185E-01 -.567E+02 -.265E+01   0.154E-01 0.566E+02 0.263E+01   0.535E-02 0.403E-01 -.178E-01   0.639E-04 -.221E-03 0.853E-04
   -.868E-01 0.690E+02 0.107E+01   0.729E-01 -.689E+02 -.105E+01   0.143E-01 -.421E-01 0.161E-01   0.767E-04 0.424E-03 -.127E-04
   -.693E-02 0.277E+02 -.996E+00   0.712E-02 -.277E+02 0.958E+00   0.808E-03 -.544E-01 0.779E-01   0.752E-05 0.115E-03 0.581E-04
   -.115E-01 -.159E+02 -.185E+01   0.111E-01 0.158E+02 0.189E+01   0.119E-02 0.617E-01 -.733E-01   0.461E-06 -.720E-04 -.359E-04
   -.148E-01 0.277E+02 -.482E-01   0.124E-01 -.277E+02 0.869E-01   0.264E-02 -.478E-01 -.774E-01   0.136E-04 0.727E-04 -.211E-04
   -.108E-01 -.153E+02 -.209E+01   0.994E-02 0.153E+02 0.205E+01   0.204E-02 0.514E-01 0.787E-01   0.188E-04 -.561E-04 0.401E-04
   0.193E+01 -.160E+03 -.604E+02   -.192E+01 0.158E+03 0.616E+02   -.544E-02 0.140E+01 -.131E+01   0.191E-03 -.197E-03 0.113E-03
   0.207E+01 0.163E+03 0.434E+02   -.206E+01 -.162E+03 -.447E+02   -.145E-01 -.138E+01 0.130E+01   0.346E-03 -.108E-03 0.585E-03
   0.238E+01 -.163E+03 0.504E+02   -.237E+01 0.162E+03 -.517E+02   -.214E-01 0.142E+01 0.130E+01   -.224E-03 -.169E-04 0.952E-04
   0.224E+01 0.160E+03 -.607E+02   -.223E+01 -.159E+03 0.620E+02   -.852E-02 -.143E+01 -.132E+01   -.846E-04 0.643E-03 0.324E-03
   0.153E+00 0.112E+03 -.396E+00   -.128E+00 -.112E+03 -.146E+00   -.260E-01 0.325E+00 0.538E+00   0.304E-03 0.157E-04 0.468E-03
   0.296E-01 -.995E+02 -.850E+01   -.694E-02 0.998E+02 0.906E+01   -.281E-01 -.304E+00 -.564E+00   0.461E-04 -.177E-03 -.126E-03
   0.352E-01 0.113E+03 -.218E+01   -.327E-01 -.113E+03 0.273E+01   -.643E-02 0.305E+00 -.558E+00   0.137E-03 -.368E-03 0.468E-04
   -.542E-02 -.960E+02 -.507E+01   0.168E-01 0.964E+02 0.450E+01   -.216E-01 -.341E+00 0.573E+00   0.814E-04 -.160E-03 0.145E-03
   0.209E-01 -.609E+02 -.232E+01   -.200E-01 0.608E+02 0.234E+01   0.343E-02 0.265E-01 0.388E-01   -.858E-05 -.202E-03 0.110E-05
   0.141E-01 0.714E+02 -.207E+01   -.146E-01 -.713E+02 0.203E+01   0.492E-02 -.698E-01 -.208E-02   0.945E-04 0.393E-03 0.143E-04
   -.365E-01 -.616E+02 -.275E+00   0.226E-01 0.615E+02 0.243E+00   0.129E-01 0.666E-01 -.148E-01   -.494E-04 -.202E-03 0.371E-04
   -.988E-02 0.706E+02 -.262E+01   -.213E-02 -.705E+02 0.266E+01   0.116E-01 -.735E-01 0.164E-01   -.170E-05 0.292E-03 0.424E-04
   0.150E-01 0.274E+02 0.175E+01   -.153E-01 -.273E+02 -.178E+01   0.231E-02 -.501E-01 0.621E-01   -.219E-04 0.181E-03 0.448E-04
   0.118E-01 -.163E+02 0.171E+01   -.125E-01 0.162E+02 -.168E+01   0.214E-02 0.581E-01 -.638E-01   -.149E-04 -.146E-03 -.539E-04
   0.375E-01 0.272E+02 0.161E+01   -.369E-01 -.271E+02 -.156E+01   0.111E-02 -.467E-01 -.793E-01   0.273E-04 0.192E-03 -.550E-04
   0.213E-01 -.166E+02 0.825E+00   -.209E-01 0.165E+02 -.866E+00   0.113E-02 0.565E-01 0.706E-01   0.364E-04 -.725E-04 -.296E-05
   0.395E+01 -.150E+03 -.365E+02   -.394E+01 0.148E+03 0.378E+02   -.130E-01 0.137E+01 -.133E+01   -.828E-04 -.544E-03 0.432E-03
   0.304E+01 0.165E+03 0.593E+02   -.305E+01 -.164E+03 -.607E+02   0.279E-03 -.133E+01 0.136E+01   -.883E-04 0.471E-03 -.680E-04
   0.300E+01 -.140E+03 0.660E+02   -.303E+01 0.139E+03 -.673E+02   0.170E-01 0.143E+01 0.129E+01   0.739E-04 0.539E-03 0.488E-03
   0.295E+01 0.168E+03 -.476E+02   -.296E+01 -.167E+03 0.488E+02   -.498E-02 -.141E+01 -.130E+01   -.184E-03 -.316E-04 -.182E-03
   0.429E+00 0.109E+03 0.685E+01   -.416E+00 -.109E+03 -.737E+01   -.405E-02 0.261E+00 0.509E+00   -.153E-04 -.564E-03 -.292E-03
   0.454E+00 -.101E+03 0.350E+01   -.434E+00 0.101E+03 -.298E+01   -.234E-01 -.324E+00 -.496E+00   0.626E-05 -.921E-04 0.281E-03
   0.717E+00 0.106E+03 0.221E+01   -.684E+00 -.106E+03 -.162E+01   -.501E-01 0.328E+00 -.582E+00   -.309E-03 0.669E-04 -.469E-03
   0.471E+00 -.103E+03 0.473E+01   -.456E+00 0.103E+03 -.529E+01   -.279E-01 -.339E+00 0.546E+00   0.947E-04 -.440E-03 -.106E-03
   0.629E-01 -.591E+02 0.344E+01   -.742E-01 0.590E+02 -.339E+01   0.107E-01 0.102E+00 -.205E-01   -.424E-04 -.111E-03 0.214E-03
   0.287E-02 0.714E+02 0.225E+01   -.233E-01 -.713E+02 -.229E+01   0.164E-01 -.598E-01 0.254E-02   0.590E-04 0.142E-03 -.257E-03
   0.111E+00 -.573E+02 0.348E+01   -.121E+00 0.572E+02 -.349E+01   0.881E-02 0.564E-01 -.209E-01   -.332E-04 -.158E-03 -.845E-04
   0.105E+00 0.720E+02 0.108E+01   -.111E+00 -.719E+02 -.106E+01   0.881E-02 -.464E-01 0.136E-01   0.543E-04 0.849E-04 0.387E-04
   0.211E-01 0.273E+02 -.827E+00   -.219E-01 -.272E+02 0.794E+00   0.211E-02 -.610E-01 0.650E-01   -.216E-04 0.197E-03 0.829E-05
   0.230E-01 -.145E+02 0.227E+00   -.223E-01 0.144E+02 -.198E+00   0.163E-02 0.595E-01 -.592E-01   -.282E-04 -.887E-04 -.305E-04
   0.115E-01 0.274E+02 -.145E+01   -.117E-01 -.273E+02 0.150E+01   0.132E-02 -.561E-01 -.691E-01   -.124E-04 0.190E-03 -.193E-04
   0.286E-01 -.147E+02 0.116E+01   -.291E-01 0.146E+02 -.121E+01   0.164E-02 0.600E-01 0.805E-01   -.335E-04 -.911E-04 0.191E-04
   0.464E+01 -.135E+03 -.571E+02   -.466E+01 0.134E+03 0.584E+02   0.203E-01 0.135E+01 -.132E+01   0.241E-03 -.852E-03 0.632E-04
   0.355E+01 0.151E+03 0.513E+02   -.355E+01 -.150E+03 -.526E+02   -.236E-02 -.144E+01 0.133E+01   -.109E-03 0.261E-03 -.625E-06
   0.402E+01 -.137E+03 0.387E+02   -.399E+01 0.135E+03 -.400E+02   -.294E-01 0.142E+01 0.131E+01   -.281E-03 -.425E-03 -.508E-03
   0.303E+01 0.151E+03 -.475E+02   -.304E+01 -.150E+03 0.488E+02   0.683E-02 -.144E+01 -.127E+01   0.241E-03 -.350E-03 -.664E-04
   0.514E+00 0.105E+03 -.189E+00   -.488E+00 -.105E+03 -.353E+00   -.241E-01 0.327E+00 0.537E+00   -.138E-03 0.124E-03 0.103E-03
   0.685E+00 -.903E+02 -.116E+01   -.666E+00 0.906E+02 0.171E+01   -.212E-01 -.293E+00 -.552E+00   -.847E-04 0.272E-03 -.141E-03
   0.401E+00 0.106E+03 -.578E+01   -.385E+00 -.106E+03 0.635E+01   -.221E-01 0.348E+00 -.562E+00   -.160E-04 0.419E-03 -.541E-04
   0.629E+00 -.905E+02 0.621E+01   -.594E+00 0.909E+02 -.678E+01   -.426E-01 -.334E+00 0.556E+00   -.344E-03 -.643E-05 0.514E-04
   0.720E-01 -.557E+02 -.155E+01   -.896E-01 0.556E+02 0.158E+01   0.149E-01 0.503E-01 0.173E-01   -.153E-04 -.210E-03 0.589E-04
   0.818E-01 0.688E+02 0.206E+00   -.915E-01 -.687E+02 -.243E+00   0.899E-02 -.622E-01 -.332E-02   -.931E-04 0.511E-03 -.766E-04
   0.109E+00 -.566E+02 -.266E+01   -.112E+00 0.565E+02 0.264E+01   0.700E-02 0.591E-01 -.167E-01   -.344E-04 -.192E-03 0.664E-04
   0.991E-01 0.688E+02 0.976E+00   -.111E+00 -.688E+02 -.980E+00   0.961E-02 -.274E-01 0.399E-01   -.259E-04 0.578E-03 0.623E-04
   0.957E-02 0.278E+02 -.998E+00   -.982E-02 -.277E+02 0.962E+00   0.211E-02 -.569E-01 0.762E-01   -.652E-05 0.912E-04 0.220E-04
   0.131E-01 -.159E+02 -.185E+01   -.137E-01 0.158E+02 0.189E+01   0.189E-02 0.625E-01 -.714E-01   -.192E-05 -.650E-04 -.329E-05
   0.145E-01 0.277E+02 -.497E-01   -.144E-01 -.277E+02 0.904E-01   0.114E-02 -.500E-01 -.767E-01   -.727E-05 0.596E-04 -.185E-04
   0.130E-01 -.153E+02 -.210E+01   -.126E-01 0.153E+02 0.205E+01   0.959E-03 0.574E-01 0.789E-01   -.169E-04 -.425E-04 0.408E-04
   0.294E+01 -.160E+03 -.602E+02   -.295E+01 0.159E+03 0.615E+02   0.455E-02 0.142E+01 -.130E+01   -.195E-04 -.757E-03 0.287E-03
   0.299E+01 0.164E+03 0.436E+02   -.299E+01 -.163E+03 -.448E+02   0.165E-02 -.140E+01 0.129E+01   -.336E-03 0.700E-03 0.131E-03
   0.317E+01 -.162E+03 0.503E+02   -.314E+01 0.161E+03 -.516E+02   -.289E-01 0.145E+01 0.132E+01   0.144E-03 -.549E-03 -.389E-03
   0.337E+01 0.159E+03 -.611E+02   -.333E+01 -.157E+03 0.624E+02   -.406E-01 -.145E+01 -.129E+01   -.768E-04 -.101E-03 -.337E-04
   0.414E+00 0.112E+03 -.429E+00   -.378E+00 -.112E+03 -.117E+00   -.365E-01 0.324E+00 0.548E+00   -.292E-03 0.771E-05 0.528E-03
   0.463E+00 -.997E+02 -.841E+01   -.428E+00 0.100E+03 0.897E+01   -.400E-01 -.315E+00 -.558E+00   -.767E-04 -.221E-03 -.248E-03
   0.364E+00 0.113E+03 -.211E+01   -.344E+00 -.113E+03 0.266E+01   -.201E-01 0.313E+00 -.543E+00   -.965E-04 0.122E-04 0.282E-03
   0.391E+00 -.955E+02 -.526E+01   -.382E+00 0.958E+02 0.469E+01   -.170E-01 -.345E+00 0.561E+00   -.624E-04 -.277E-03 0.495E-04
   0.713E-01 -.610E+02 -.233E+01   -.780E-01 0.609E+02 0.235E+01   0.678E-02 0.347E-01 0.366E-01   0.986E-05 -.296E-03 -.216E-04
   0.601E-01 0.714E+02 -.206E+01   -.728E-01 -.713E+02 0.203E+01   0.119E-01 -.735E-01 -.206E-02   -.559E-04 0.402E-03 0.756E-04
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 -----------------------------------------------------------------------------------------------
   0.458E+03 -.812E+00 -.140E+01   0.199E-12 0.267E-11 0.995E-13   -.458E+03 0.974E+00 0.152E+01   0.260E-01 -.189E-01 0.468E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.001379      0.000185      0.026629
      0.00000     12.39458      3.05075         0.000973      0.013982     -0.028599
      1.93346     10.46111      5.78509         0.001294     -0.012154     -0.034218
      1.93346     12.39458      1.68358         0.001818      0.016914      0.031335
      0.03268     18.24212      4.40690         0.000480      0.008901     -0.010318
      0.03084      4.61405      3.06771         0.007657     -0.003531      0.002148
      1.96483     18.24436      5.79375         0.011034      0.003866      0.028815
      1.96145      4.60659      1.67532         0.011322      0.001922     -0.027018
      0.00419      6.59288      4.40415         0.000234      0.009558     -0.002220
      0.00450     16.26674      3.06428        -0.012184     -0.028447     -0.000629
      1.93513      6.59008      5.79674         0.017875      0.006669      0.003784
      1.93629     16.26699      1.67099         0.002343     -0.016706     -0.008199
      0.00000     14.32804      4.41792         0.002984     -0.023124      0.036088
      0.00000      8.52765      3.05075         0.003136      0.063310     -0.051774
      1.93346     14.32804      5.78509         0.002372     -0.028488     -0.040149
      1.93346      8.52765      1.68358         0.003625      0.040889      0.044304
      0.00000     10.46111      9.88659         0.000254     -0.014202      0.029113
      0.00000     12.39458      8.51942         0.001805      0.012377     -0.026940
      1.93346     10.46111     11.25376         0.002114     -0.016514     -0.027990
      1.93346     12.39458      7.15225         0.001320      0.016680      0.031126
      0.02965     18.23861      9.87985        -0.001937      0.003474     -0.018434
      0.03548      4.61388      8.52593         0.002365     -0.005777      0.006513
      1.96177     18.24106     11.26661         0.001151      0.002454      0.014916
      1.97000      4.61406      7.14207         0.004748     -0.003209     -0.009926
      0.00582      6.58846      9.87180        -0.003058      0.011953     -0.002306
      0.00543     16.26426      8.53225        -0.012112      0.002531      0.003562
      1.93746      6.58845     11.26538         0.002806      0.005852      0.011139
      1.93720     16.26759      7.13885        -0.000205     -0.021508     -0.002301
      0.00000     14.32804      9.88659         0.003608     -0.041797      0.045829
      0.00000      8.52765      8.51942         0.006329      0.029007     -0.041083
      1.93346     14.32804     11.25376         0.002707     -0.041811     -0.038423
      1.93346      8.52765      7.15225         0.000811      0.043273      0.038490
      0.00000     10.46111     15.35526         0.001372     -0.013186      0.038244
      0.00000     12.39458     13.98809         0.001133      0.017185     -0.033458
      1.93346     10.46111      0.31642         0.000685     -0.006519     -0.039458
      1.93346     12.39458     12.62092         0.001520      0.012803      0.037137
      0.03494     18.24116     15.34948         0.002481      0.008948     -0.025558
      0.03545      4.61514     13.99360        -0.004992     -0.007173      0.011817
      1.97041     18.24318      0.32706        -0.009344      0.013325      0.024454
      1.96996      4.61062     12.60847         0.001077     -0.008863     -0.018521
      0.00671      6.58838     15.34477        -0.000017      0.007640     -0.004307
      0.00695     16.26619     14.00290        -0.005023     -0.013928     -0.001894
      1.93856      6.58712      0.33368        -0.003358      0.003618     -0.006485
      1.93932     16.26438     12.60932        -0.009764     -0.004636      0.000385
      0.00000     14.32804     15.35526         0.004665     -0.037615      0.057271
      0.00000      8.52765     13.98809         0.004835      0.024738     -0.033055
      1.93346     14.32804      0.31642        -0.000636     -0.021692     -0.048285
      1.93346      8.52765     12.62092        -0.000016      0.017207      0.048484
      3.86693     10.46111      4.41792         0.002333     -0.003560      0.034704
      3.86693     12.39458      3.05075         0.001710      0.015015     -0.034884
      5.80039     10.46111      5.78509         0.002071     -0.008751     -0.028673
      5.80039     12.39458      1.68358         0.001942      0.015495      0.028830
      3.89988     18.24785      4.40898        -0.001388     -0.002841     -0.006978
      3.89702      4.60362      3.05758        -0.002365      0.007707      0.013378
      5.83318     18.23832      5.79479        -0.013070      0.004942      0.011937
      5.83457      4.61180      1.67629        -0.011752     -0.012863     -0.019443
      3.86683      6.58608      4.40233         0.008907     -0.008627     -0.008946
      3.86926     16.26938      3.06234        -0.002215     -0.015494      0.020944
      5.80324      6.59497      5.79170        -0.016618      0.002943      0.012288
      5.80434     16.26538      1.67364        -0.012505     -0.015293     -0.014991
      3.86693     14.32804      4.41792        -0.000257      0.001018      0.030700
      3.86693      8.52765      3.05075        -0.003611      0.025367     -0.046775
      5.80039     14.32804      5.78509        -0.001108     -0.028536     -0.035937
      5.80039      8.52765      1.68358         0.002560      0.031819      0.037719
      3.86693     10.46111      9.88659         0.001630     -0.014372      0.031703
      3.86693     12.39458      8.51942         0.002656      0.013726     -0.030317
      5.80039     10.46111     11.25376         0.001520     -0.013207     -0.023815
      5.80039     12.39458      7.15225         0.001523      0.015431      0.027097
      3.89625     18.24301      9.88432        -0.000825     -0.001286     -0.009802
      3.90138      4.61237      8.53074         0.001562     -0.001841      0.003612
      5.83202     18.23808     11.26773        -0.003472      0.012859      0.008286
      5.83227      4.62464      7.14264         0.000803     -0.011184     -0.007020
      3.87039      6.58869      9.87387         0.002094      0.006542     -0.004919
      3.86907     16.26763      8.53427        -0.001931      0.003678     -0.002023
      5.80556      6.59313     11.26175        -0.006239      0.002008      0.014590
      5.80394     16.26487      7.14304        -0.007887     -0.015996     -0.013824
      3.86693     14.32804      9.88659        -0.002425     -0.028037      0.044406
      3.86693      8.52765      8.51942        -0.000459      0.021300     -0.041096
      5.80039     14.32804     11.25376         0.004204     -0.034128     -0.034438
      5.80039      8.52765      7.15225        -0.001945      0.054084      0.035559
      3.86693     10.46111     15.35526         0.002225     -0.013114      0.038933
      3.86693     12.39458     13.98809         0.001620      0.016944     -0.033956
      5.80039     10.46111      0.31642         0.001612     -0.004681     -0.036697
      5.80039     12.39458     12.62092         0.001712      0.011918      0.034495
      3.90123     18.24193     15.34463        -0.000139      0.007865     -0.017199
      3.90310      4.61406     13.99513        -0.000417     -0.007629      0.006466
      5.83374     18.23839      0.32560         0.001850      0.017218      0.023293
      5.83647      4.61936     12.60717         0.003239     -0.011179     -0.010883
      3.87125      6.58830     15.34469        -0.000378      0.003830      0.002031
      3.87221     16.26563     14.00158        -0.004816     -0.013223     -0.000010
      5.80562      6.58838      0.32969         0.000156      0.005408      0.009160
      5.80682     16.26317     12.61263        -0.007214     -0.002242     -0.005621
      3.86693     14.32804     15.35526         0.000436     -0.034523      0.057228
      3.86693      8.52765     13.98809        -0.000524      0.023707     -0.033779
      5.80039     14.32804      0.31642         0.001399     -0.020955     -0.045246
      5.80039      8.52765     12.62092         0.003920      0.031288      0.049781
      7.36039     24.92598      8.60406         0.004541     -0.005016      0.022820
      0.10980      3.33117      4.16807         0.002738     -0.012371     -0.006100
      2.04115      3.31414      0.58469         0.003604      0.004762      0.010163
      0.11817      3.31237      9.60527        -0.002025      0.006170      0.000588
      2.05545      3.31475      6.06092        -0.015548     -0.007546     -0.010609
      0.11221      3.30958     15.06920         0.005847      0.012051      0.008336
      2.05228      3.30939     11.52790         0.004802      0.004951      0.008053
      3.97925      3.29644      4.13084        -0.001500      0.023018      0.025969
      5.92106      3.31439      0.59122         0.009937     -0.002130      0.007211
      3.98654      3.30471      9.60328         0.003797      0.017847     -0.001086
      5.91074      3.32837      6.05575        -0.000283     -0.018385     -0.010364
      3.98659      3.31062     15.07328        -0.007225      0.007480      0.007434
      5.92223      3.32036     11.52393         0.004820     -0.001636      0.012230
      0.11240     19.53495      3.31768         0.013462      0.008741      0.008753
      2.04436     19.54001      6.87935        -0.002837      0.011801      0.002116
      0.10646     19.54089      8.80063         0.004223     -0.007156     -0.003864
      2.04088     19.54080     12.34823         0.014350     -0.005735     -0.000658
      0.11244     19.54267     14.26872         0.000287     -0.005225      0.002719
      2.05383     19.54345      1.40838         0.001035     -0.001994     -0.007106
      3.98351     19.55662      3.33809         0.008936     -0.019441     -0.014518
      5.91074     19.53546      6.88078         0.002611      0.026515      0.006176
      3.97752     19.55067      8.81192         0.000872     -0.011926     -0.022795
      5.91726     19.54254     12.34480         0.004086     -0.000338     -0.005963
      3.98033     19.54227     14.26278        -0.001620     -0.008447      0.001536
      5.91639     19.54009      1.40630         0.004536      0.001469     -0.003941
      7.09065      3.27745      4.83223        -0.001907     -0.037127     -0.034078
      1.28735      3.25065     -0.07390         0.000025     -0.024348      0.005491
      7.09991      3.24663     10.26541        -0.008192     -0.012762     -0.007909
      1.29727      3.24703      5.40660         0.002043     -0.012346      0.009817
      7.09397      3.24281     15.72900        -0.002355     -0.013622     -0.009175
      1.29805      3.23803     10.87157        -0.004351     -0.005082      0.005169
      3.22554      3.22484      4.78889         0.017276      0.000372     -0.013263
      5.16706      3.24299     -0.06496        -0.022688     -0.011471      0.000985
      3.23168      3.22825     10.25826         0.000662     -0.000538     -0.004286
      5.15707      3.25245      5.39809        -0.003053     -0.013022      0.017861
      3.22806      3.23608     15.72418         0.007356     -0.006595     -0.002882
      5.16759      3.24426     10.86875        -0.015537     -0.006693      0.003444
      7.09441     19.59860      2.65624        -0.011590      0.017690      0.013942
      1.28619     19.61278      7.53081         0.004531      0.012833     -0.002674
      7.08799     19.60389      8.14032        -0.006320      0.015268      0.013407
      1.28617     19.61083     13.00467        -0.004075      0.010243     -0.003631
      7.09103     19.61265     13.61298        -0.002343      0.005795      0.004880
      1.29817     19.61470      2.06369        -0.007288      0.001437     -0.009401
      3.22992     19.63004      2.68146         0.001086     -0.001361      0.002462
      5.15356     19.60880      7.53353        -0.001862      0.004484     -0.006588
      3.21913     19.62744      8.16162         0.012292      0.002596     -0.001074
      5.16093     19.61795     12.99813        -0.012782      0.003570     -0.000156
      3.22253     19.61297     13.60973         0.002645      0.007146      0.004022
      5.16327     19.61866      2.06255        -0.013537     -0.000276     -0.008776
      6.86669     27.00171     10.47358        -0.006926     -0.012056     -0.014034
      5.42368     26.26929     11.23334        -0.005781      0.010007     -0.032858
      7.03003     26.04911     11.97393        -0.013118      0.015103     -0.021072
      6.86495     23.61908     11.88528        -0.022568     -0.015195     -0.031040
      5.24686     23.67162     11.13747        -0.000802     -0.012023     -0.033906
      6.58302     22.80885     10.32009        -0.006605      0.003046     -0.011400
      6.53863     27.14656      7.04089        -0.006447     -0.012377      0.013921
      6.32939     26.32524      5.46928        -0.015159      0.006681      0.061398
      4.94526     26.47458      6.58520         0.005997      0.014292      0.019378
      4.77417     23.85743      6.49234         0.014635     -0.014968      0.016957
      6.17023     23.90760      5.38177        -0.019483     -0.010681      0.067883
      6.26587     22.95424      6.88775        -0.003576      0.006747      0.015313
      0.48821     26.14599      8.57245         0.012418      0.008694     -0.001946
      0.30515     23.60049      8.48072         0.018886     -0.007365     -0.002463
      6.72295     24.91178     10.21792         0.001405      0.000458     -0.009131
      6.42663     25.04237      7.14791         0.011949      0.011555     -0.017403
      6.49609     26.11239     11.00448         0.021656     -0.029745     -0.022754
      6.33206     23.69864     10.91593         0.024348      0.033192      0.000777
      6.03910     26.30413      6.53985         0.005204     -0.025775     -0.008209
      5.88148     23.88890      6.45316        -0.013307      0.019827     -0.023997
 -----------------------------------------------------------------------------------
    total drift:                               -0.059876      0.143415      0.119950


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7694409197 eV

  energy  without entropy=     -902.8597499318  energy(sigma->0) =     -902.79954392
 
 d Force = 0.1795449E-02[ 0.129E-02, 0.230E-02]  d Energy = 0.1786503E-02 0.895E-05
 d Force = 0.9340617E+00[ 0.946E+00, 0.922E+00]  d Ewald  = 0.9340538E+00 0.790E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001787  1 .order   -0.001795   -0.002301   -0.001289
  (g-gl).g = 0.417E-02      g.g   = 0.447E-02  gl.gl    = 0.797E-02
 g(Force)  = 0.447E-02   g(Stress)= 0.000E+00 ortho     = 0.406E-04
 gamma     =   0.52275
 trial     =   0.51272
 opt step  =   1.16600  (harmonic =   1.16600) maximal distance =0.01233180
 next E    =  -902.770271   (d E  =  -0.00262)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  125(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.7375536E-04  (-0.4393328E-01)
 number of electron     595.9999880 magnetization 
 augmentation part       -4.7259127 magnetization 

  free energy =  -0.902769511226E+03  energy without entropy=  -0.902858299922E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  125(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.8571548E-03  (-0.9713462E-03)
 number of electron     595.9999880 magnetization 
 augmentation part       -4.7237604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9548
  0.9548

  free energy =  -0.902770368381E+03  energy without entropy=  -0.902862809746E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  125(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.3803607E-04  (-0.6473623E-04)
 number of electron     595.9999880 magnetization 
 augmentation part       -4.7270677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8880
  1.3284  0.4477

  free energy =  -0.902770406417E+03  energy without entropy=  -0.902856619877E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  125(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1237713E-03  (-0.3319486E-04)
 number of electron     595.9999880 magnetization 
 augmentation part       -4.7242691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1978
  2.2917  0.9652  0.3366

  free energy =  -0.902770282646E+03  energy without entropy=  -0.902862045906E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  125(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.7472016E-05  (-0.1394997E-04)
 number of electron     595.9999880 magnetization 
 augmentation part       -4.7247147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1760
  2.3691  0.9981  0.9981  0.3390

  free energy =  -0.902770275174E+03  energy without entropy=  -0.902860556722E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  125(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.3480236E-06  (-0.3213973E-05)
 number of electron     595.9999880 magnetization 
 augmentation part       -4.7247147 magnetization 

  free energy =  -0.902770274826E+03  energy without entropy=  -0.902860453091E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6454       2 -87.6462       3 -87.6459       4 -87.6471       5 -88.0246
       6 -88.0264       7 -88.0212       8 -88.0283       9 -87.6297      10 -87.6307
      11 -87.6323      12 -87.6318      13 -87.6545      14 -87.6526      15 -87.6539
      16 -87.6546      17 -87.6483      18 -87.6470      19 -87.6480      20 -87.6464
      21 -88.0190      22 -88.0244      23 -88.0197      24 -88.0220      25 -87.6319
      26 -87.6303      27 -87.6323      28 -87.6303      29 -87.6559      30 -87.6570
      31 -87.6555      32 -87.6550      33 -87.6467      34 -87.6470      35 -87.6471
      36 -87.6469      37 -88.0257      38 -88.0262      39 -88.0261      40 -88.0285
      41 -87.6352      42 -87.6311      43 -87.6334      44 -87.6300      45 -87.6544
      46 -87.6577      47 -87.6553      48 -87.6573      49 -87.6487      50 -87.6486
      51 -87.6444      52 -87.6463      53 -88.0260      54 -88.0291      55 -88.0282
      56 -88.0289      57 -87.6383      58 -87.6350      59 -87.6329      60 -87.6325
      61 -87.6582      62 -87.6584      63 -87.6544      64 -87.6563      65 -87.6488
      66 -87.6482      67 -87.6470      68 -87.6451      69 -88.0215      70 -88.0290
      71 -88.0206      72 -88.0280      73 -87.6322      74 -87.6335      75 -87.6304
      76 -87.6315      77 -87.6577      78 -87.6582      79 -87.6573      80 -87.6549
      81 -87.6473      82 -87.6473      83 -87.6467      84 -87.6464      85 -88.0285
      86 -88.0290      87 -88.0289      88 -88.0260      89 -87.6364      90 -87.6313
      91 -87.6341      92 -87.6306      93 -87.6552      94 -87.6588      95 -87.6557
      96 -87.6570      97 -86.2255      98 -74.8030      99 -74.8134     100 -74.8206
     101 -74.8076     102 -74.8227     103 -74.8230     104 -74.8239     105 -74.8248
     106 -74.8296     107 -74.8417     108 -74.8234     109 -74.8305     110 -74.8154
     111 -74.8071     112 -74.8074     113 -74.8149     114 -74.8231     115 -74.8189
     116 -74.8235     117 -74.8371     118 -74.8190     119 -74.8250     120 -74.8193
     121 -74.8382     122 -38.1456     123 -38.1875     124 -38.1933     125 -38.1730
     126 -38.2079     127 -38.2178     128 -38.1986     129 -38.2202     130 -38.2183
     131 -38.2192     132 -38.2144     133 -38.2227     134 -38.1852     135 -38.1977
     136 -38.1908     137 -38.1941     138 -38.2005     139 -38.1996     140 -38.2106
     141 -38.2244     142 -38.2068     143 -38.2103     144 -38.1929     145 -38.2301
     146 -35.0007     147 -34.7064     148 -34.7375     149 -34.7263     150 -34.6925
     151 -34.9900     152 -34.9770     153 -34.7208     154 -34.6831     155 -34.6714
     156 -34.7089     157 -34.9648     158 -33.4340     159 -33.4488     160 -66.0254
     161 -66.0401     162 -52.1004     163 -52.0929     164 -52.1021     165 -52.0961
 
 
 
 E-fermi :   2.2485     XC(G=0):  -6.8066     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5107      2.00000
      2     -19.5049      2.00000
      3     -19.4830      2.00000
      4     -19.4779      2.00000
      5     -19.4775      2.00000
      6     -19.4707      2.00000
      7     -19.0235      2.00000
      8     -19.0227      2.00000
      9     -19.0213      2.00000
     10     -19.0195      2.00000
     11     -19.0181      2.00000
     12     -19.0158      2.00000
     13     -19.0145      2.00000
     14     -19.0131      2.00000
     15     -19.0127      2.00000
     16     -19.0120      2.00000
     17     -19.0065      2.00000
     18     -19.0054      2.00000
     19     -18.6048      2.00000
     20     -18.6026      2.00000
     21     -18.5998      2.00000
     22     -18.5946      2.00000
     23     -18.5603      2.00000
     24     -18.5565      2.00000
     25     -15.4131      2.00000
     26     -15.1954      2.00000
     27     -10.4950      2.00000
     28     -10.4440      2.00000
     29     -10.2454      2.00000
     30      -9.9158      2.00000
     31      -9.7761      2.00000
     32      -9.7752      2.00000
     33      -9.4662      2.00000
     34      -9.4654      2.00000
     35      -9.4502      2.00000
     36      -9.0452      2.00000
     37      -9.0448      2.00000
     38      -8.9327      2.00000
     39      -8.7506      2.00000
     40      -8.6243      2.00000
     41      -8.6223      2.00000
     42      -8.4054      2.00000
     43      -8.4047      2.00000
     44      -8.3606      2.00000
     45      -8.2950      2.00000
     46      -8.2920      2.00000
     47      -8.2689      2.00000
     48      -8.2679      2.00000
     49      -8.1310      2.00000
     50      -8.1307      2.00000
     51      -8.1282      2.00000
     52      -8.1277      2.00000
     53      -8.1155      2.00000
     54      -8.1151      2.00000
     55      -8.1143      2.00000
     56      -8.0522      2.00000
     57      -8.0478      2.00000
     58      -8.0350      2.00000
     59      -8.0333      2.00000
     60      -8.0296      2.00000
     61      -8.0282      2.00000
     62      -8.0275      2.00000
     63      -8.0268      2.00000
     64      -7.8197      2.00000
     65      -7.8189      2.00000
     66      -7.8156      2.00000
     67      -7.8148      2.00000
     68      -7.7948      2.00000
     69      -7.7884      2.00000
     70      -7.6908      2.00000
     71      -7.4404      2.00000
     72      -7.4365      2.00000
     73      -7.4040      2.00000
     74      -7.4035      2.00000
     75      -7.4031      2.00000
     76      -7.4023      2.00000
     77      -7.2040      2.00000
     78      -7.1977      2.00000
     79      -7.1946      2.00000
     80      -7.1878      2.00000
     81      -6.9977      2.00000
     82      -6.9955      2.00000
     83      -6.9824      2.00000
     84      -6.8884      2.00000
     85      -6.8883      2.00000
     86      -6.7864      2.00000
     87      -6.7854      2.00000
     88      -6.7850      2.00000
     89      -6.7839      2.00000
     90      -6.4523      2.00000
     91      -6.1938      2.00000
     92      -6.1912      2.00000
     93      -6.1632      2.00000
     94      -6.1582      2.00000
     95      -6.1329      2.00000
     96      -6.1004      2.00000
     97      -6.0951      2.00000
     98      -6.0565      2.00000
     99      -6.0558      2.00000
    100      -6.0553      2.00000
    101      -6.0533      2.00000
    102      -6.0375      2.00000
    103      -5.6929      2.00000
    104      -5.4827      2.00000
    105      -5.4790      2.00000
    106      -5.4387      2.00000
    107      -5.4318      2.00000
    108      -5.3911      2.00000
    109      -5.3902      2.00000
    110      -5.3897      2.00000
    111      -5.3879      2.00000
    112      -5.1240      2.00000
    113      -5.1238      2.00000
    114      -5.1234      2.00000
    115      -5.1233      2.00000
    116      -5.0882      2.00000
    117      -5.0196      2.00000
    118      -5.0185      2.00000
    119      -4.8655      2.00000
    120      -4.8632      2.00000
    121      -4.8617      2.00000
    122      -4.8595      2.00000
    123      -4.6921      2.00000
    124      -4.6909      2.00000
    125      -4.6898      2.00000
    126      -4.6871      2.00000
    127      -4.6772      2.00000
    128      -4.6624      2.00000
    129      -4.6620      2.00000
    130      -4.6606      2.00000
    131      -4.6585      2.00000
    132      -4.5139      2.00000
    133      -4.3943      2.00000
    134      -4.3933      2.00000
    135      -4.3530      2.00000
    136      -4.3513      2.00000
    137      -4.2501      2.00000
    138      -4.1548      2.00000
    139      -4.1507      2.00000
    140      -4.0876      2.00000
    141      -4.0873      2.00000
    142      -4.0555      2.00000
    143      -4.0073      2.00000
    144      -3.9684      2.00000
    145      -3.8791      2.00000
    146      -3.7414      2.00000
    147      -3.7400      2.00000
    148      -3.5994      2.00000
    149      -3.5985      2.00000
    150      -3.4156      2.00000
    151      -3.4114      2.00000
    152      -3.4033      2.00000
    153      -3.3990      2.00000
    154      -3.3974      2.00000
    155      -3.3958      2.00000
    156      -3.3936      2.00000
    157      -3.3668      2.00000
    158      -3.3563      2.00000
    159      -3.3545      2.00000
    160      -3.3535      2.00000
    161      -3.3500      2.00000
    162      -3.3336      2.00000
    163      -3.0954      2.00000
    164      -3.0915      2.00000
    165      -3.0276      2.00000
    166      -2.9222      2.00000
    167      -2.9204      2.00000
    168      -2.8489      2.00000
    169      -2.8468      2.00000
    170      -2.8441      2.00000
    171      -2.8420      2.00000
    172      -2.6742      2.00000
    173      -2.6730      2.00000
    174      -2.6666      2.00000
    175      -2.6645      2.00000
    176      -2.6407      2.00000
    177      -2.5631      2.00000
    178      -2.5313      2.00000
    179      -2.5100      2.00000
    180      -2.5072      2.00000
    181      -2.4481      2.00000
    182      -2.4449      2.00000
    183      -2.4411      2.00000
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    381       5.4184     -0.00000
    382       5.4195     -0.00000
    383       5.6461     -0.00000
    384       5.6477     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000   0.000  -0.000   0.000   0.000
 26.415  36.863  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
  0.000   0.000  -0.000   0.000   4.255  -0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
  0.000   0.000  -0.000   0.000   7.933  -0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002   0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.003  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.902  -0.002   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.002   2.892  -0.000   0.000  -0.648   0.000
  0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153   0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23703.55878-33806.51941 24136.53254    49.45095   -47.47695   102.76632
  Hartree 30573.51946-24629.07594 29878.34050    32.68018   -46.07730    72.49487
  E(xc)   -2173.97816 -2177.27069 -2170.86071     0.05860     0.03684     0.07241
  Local  -61703.78373 50927.03579-61349.78123   -80.35511    94.79609  -172.95537
  n-local  2965.36652  2971.67846  2983.00672     0.55404    -0.05599     0.83636
  augment  -398.07738  -385.35273  -397.87856    -0.05895    -0.03729    -0.09895
  Kinetic  6765.77688  6817.32936  6607.20587    -2.22092    -1.23797    -3.03561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.2666125    -19.8241420    -51.0838509      0.1087905     -0.0525591      0.0800263
  in kB       -2.3360922     -8.7933229    -22.6590787      0.0482558     -0.0233134      0.0354970
  external PRESSURE =     -11.2628313 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.152E-01 0.273E+02 0.173E+01   0.141E-01 -.273E+02 -.177E+01   0.228E-02 -.408E-01 0.710E-01   0.589E-04 0.561E-04 -.297E-04
   -.125E-01 -.162E+02 0.173E+01   0.110E-01 0.162E+02 -.168E+01   0.201E-02 0.604E-01 -.704E-01   0.189E-04 -.109E-03 0.362E-04
   -.402E-01 0.272E+02 0.159E+01   0.377E-01 -.272E+02 -.155E+01   0.359E-02 -.506E-01 -.764E-01   -.246E-04 0.203E-03 0.374E-04
   -.239E-01 -.166E+02 0.828E+00   0.231E-01 0.165E+02 -.867E+00   0.222E-02 0.562E-01 0.706E-01   -.597E-04 -.248E-03 -.412E-04
   0.155E+01 -.150E+03 -.375E+02   -.150E+01 0.148E+03 0.387E+02   -.482E-01 0.142E+01 -.124E+01   0.449E-03 0.154E-02 0.255E-03
   0.211E+01 0.166E+03 0.614E+02   -.211E+01 -.164E+03 -.626E+02   -.121E-02 -.146E+01 0.122E+01   0.470E-03 -.630E-03 -.389E-05
   0.186E+01 -.144E+03 0.654E+02   -.184E+01 0.142E+03 -.667E+02   -.119E-01 0.137E+01 0.127E+01   -.162E-03 0.421E-03 0.355E-03
   0.268E+01 0.169E+03 -.481E+02   -.262E+01 -.168E+03 0.494E+02   -.648E-01 -.140E+01 -.128E+01   0.551E-03 -.483E-03 -.753E-03
   0.496E-01 0.108E+03 0.662E+01   -.294E-01 -.108E+03 -.721E+01   -.206E-01 0.322E+00 0.602E+00   0.230E-03 0.512E-03 -.707E-03
   0.647E-01 -.100E+03 0.373E+01   -.424E-01 0.101E+03 -.315E+01   -.317E-01 -.336E+00 -.585E+00   0.790E-05 -.884E-03 0.144E-03
   -.590E-01 0.106E+03 0.185E+01   0.887E-01 -.107E+03 -.129E+01   -.152E-01 0.336E+00 -.551E+00   0.333E-03 -.119E-03 -.419E-03
   0.119E+00 -.103E+03 0.477E+01   -.805E-01 0.103E+03 -.532E+01   -.371E-01 -.341E+00 0.551E+00   -.256E-03 -.252E-03 -.109E-03
   -.245E-01 -.588E+02 0.332E+01   0.210E-01 0.587E+02 -.331E+01   0.558E-02 0.443E-01 0.252E-01   0.483E-05 -.153E-03 -.249E-03
   0.651E-02 0.711E+02 0.248E+01   -.126E-01 -.710E+02 -.248E+01   0.946E-02 0.135E-01 -.545E-01   0.398E-04 0.116E-03 0.512E-06
   -.607E-01 -.574E+02 0.341E+01   0.563E-01 0.573E+02 -.343E+01   0.687E-02 0.482E-01 -.160E-01   0.622E-04 -.220E-03 0.628E-04
   -.267E-01 0.719E+02 0.110E+01   0.272E-01 -.718E+02 -.107E+01   0.305E-02 -.371E-01 0.775E-02   -.117E-03 0.251E-03 0.356E-04
   -.207E-01 0.273E+02 -.839E+00   0.189E-01 -.272E+02 0.801E+00   0.181E-02 -.621E-01 0.677E-01   0.387E-04 0.198E-03 0.171E-04
   -.213E-01 -.144E+02 0.223E+00   0.207E-01 0.144E+02 -.187E+00   0.211E-02 0.547E-01 -.632E-01   0.409E-04 -.345E-03 -.488E-04
   -.959E-02 0.274E+02 -.145E+01   0.102E-01 -.274E+02 0.149E+01   0.120E-02 -.608E-01 -.674E-01   0.281E-04 0.206E-03 0.164E-04
   -.285E-01 -.147E+02 0.116E+01   0.264E-01 0.146E+02 -.120E+01   0.291E-02 0.582E-01 0.774E-01   0.607E-04 -.239E-03 -.595E-04
   0.249E+00 -.132E+03 -.577E+02   -.254E+00 0.131E+03 0.589E+02   0.735E-03 0.138E+01 -.127E+01   -.135E-03 0.202E-02 -.140E-02
   0.206E+01 0.151E+03 0.520E+02   -.201E+01 -.149E+03 -.532E+02   -.511E-01 -.138E+01 0.126E+01   0.165E-03 -.909E-03 -.940E-04
   0.161E+01 -.141E+03 0.399E+02   -.157E+01 0.140E+03 -.411E+02   -.299E-01 0.140E+01 0.129E+01   0.405E-03 0.623E-03 -.263E-04
   0.220E+01 0.153E+03 -.473E+02   -.219E+01 -.151E+03 0.486E+02   -.911E-02 -.135E+01 -.126E+01   -.348E-03 -.267E-03 -.275E-03
   0.265E-01 0.105E+03 -.208E+00   -.517E-02 -.105E+03 -.356E+00   -.261E-01 0.321E+00 0.561E+00   0.216E-03 0.298E-03 0.786E-04
   -.238E+00 -.894E+02 -.108E+01   0.255E+00 0.897E+02 0.165E+01   -.254E-01 -.323E+00 -.567E+00   0.465E-04 0.532E-03 -.119E-03
   0.171E+00 0.107E+03 -.596E+01   -.136E+00 -.107E+03 0.650E+01   -.331E-01 0.339E+00 -.529E+00   -.233E-04 0.211E-03 0.767E-06
   -.724E-01 -.915E+02 0.628E+01   0.918E-01 0.918E+02 -.684E+01   -.261E-01 -.338E+00 0.562E+00   0.519E-03 0.352E-03 -.104E-03
   -.461E-01 -.555E+02 -.164E+01   0.392E-01 0.554E+02 0.165E+01   0.987E-02 0.355E-01 0.296E-01   -.468E-04 -.596E-03 0.294E-03
   -.486E-02 0.686E+02 0.193E+00   0.821E-02 -.686E+02 -.217E+00   0.239E-02 -.434E-01 -.176E-01   0.109E-03 0.621E-03 0.975E-04
   -.149E-01 -.567E+02 -.265E+01   0.125E-01 0.566E+02 0.263E+01   0.483E-02 0.454E-01 -.143E-01   0.885E-04 -.412E-03 0.129E-03
   -.788E-01 0.690E+02 0.107E+01   0.670E-01 -.689E+02 -.105E+01   0.138E-01 -.464E-01 0.135E-01   0.870E-04 0.717E-03 -.364E-04
   -.601E-02 0.277E+02 -.987E+00   0.605E-02 -.277E+02 0.948E+00   0.953E-03 -.548E-01 0.776E-01   0.164E-04 0.178E-03 0.421E-04
   -.109E-01 -.159E+02 -.185E+01   0.105E-01 0.158E+02 0.189E+01   0.117E-02 0.623E-01 -.725E-01   0.385E-05 -.236E-03 -.360E-04
   -.151E-01 0.277E+02 -.435E-01   0.131E-01 -.277E+02 0.816E-01   0.252E-02 -.473E-01 -.769E-01   0.304E-04 0.122E-03 0.107E-04
   -.103E-01 -.153E+02 -.209E+01   0.977E-02 0.153E+02 0.205E+01   0.165E-02 0.509E-01 0.785E-01   0.379E-04 -.202E-03 -.108E-04
   0.197E+01 -.160E+03 -.604E+02   -.197E+01 0.158E+03 0.617E+02   -.115E-01 0.138E+01 -.130E+01   0.260E-03 0.792E-03 -.140E-03
   0.212E+01 0.163E+03 0.434E+02   -.211E+01 -.162E+03 -.447E+02   -.178E-01 -.139E+01 0.131E+01   0.477E-03 -.953E-03 0.915E-03
   0.240E+01 -.163E+03 0.505E+02   -.239E+01 0.161E+03 -.518E+02   -.166E-01 0.140E+01 0.128E+01   -.296E-03 0.905E-03 0.168E-03
   0.225E+01 0.160E+03 -.606E+02   -.224E+01 -.159E+03 0.619E+02   -.732E-02 -.145E+01 -.133E+01   -.259E-04 -.932E-04 0.684E-04
   0.187E+00 0.112E+03 -.330E+00   -.160E+00 -.112E+03 -.209E+00   -.311E-01 0.327E+00 0.526E+00   0.438E-03 -.115E-04 0.678E-03
   0.392E-01 -.995E+02 -.852E+01   -.157E-01 0.998E+02 0.908E+01   -.259E-01 -.305E+00 -.554E+00   0.766E-04 -.439E-04 -.239E-03
   0.511E-01 0.113E+03 -.218E+01   -.467E-01 -.113E+03 0.273E+01   -.870E-02 0.322E+00 -.549E+00   0.202E-03 -.560E-03 0.587E-04
   0.127E-01 -.960E+02 -.506E+01   -.109E-02 0.963E+02 0.449E+01   -.252E-01 -.346E+00 0.565E+00   0.105E-03 -.299E-04 0.164E-03
   0.201E-01 -.609E+02 -.232E+01   -.195E-01 0.608E+02 0.234E+01   0.340E-02 0.299E-01 0.379E-01   -.814E-05 -.412E-03 -.428E-04
   0.237E-01 0.714E+02 -.206E+01   -.235E-01 -.713E+02 0.203E+01   0.450E-02 -.767E-01 0.260E-02   0.138E-03 0.673E-03 0.982E-05
   -.437E-01 -.616E+02 -.265E+00   0.305E-01 0.615E+02 0.233E+00   0.131E-01 0.645E-01 -.167E-01   -.896E-04 -.459E-03 0.773E-04
   -.965E-02 0.706E+02 -.261E+01   -.224E-02 -.705E+02 0.264E+01   0.118E-01 -.755E-01 0.149E-01   -.313E-05 0.513E-03 -.949E-06
   0.149E-01 0.274E+02 0.174E+01   -.153E-01 -.273E+02 -.177E+01   0.245E-02 -.504E-01 0.611E-01   -.367E-04 0.260E-03 0.500E-04
   0.117E-01 -.163E+02 0.171E+01   -.124E-01 0.162E+02 -.168E+01   0.202E-02 0.589E-01 -.627E-01   -.247E-04 -.363E-03 -.187E-04
   0.395E-01 0.272E+02 0.160E+01   -.390E-01 -.272E+02 -.155E+01   0.121E-02 -.463E-01 -.793E-01   0.319E-04 0.244E-03 -.325E-04
   0.248E-01 -.166E+02 0.829E+00   -.246E-01 0.165E+02 -.870E+00   0.119E-02 0.566E-01 0.709E-01   0.522E-04 -.245E-03 -.364E-04
   0.397E+01 -.150E+03 -.365E+02   -.396E+01 0.148E+03 0.378E+02   -.121E-01 0.136E+01 -.131E+01   -.141E-03 0.290E-03 0.434E-03
   0.305E+01 0.165E+03 0.594E+02   -.305E+01 -.164E+03 -.607E+02   0.575E-02 -.133E+01 0.133E+01   -.167E-03 0.761E-04 0.376E-04
   0.308E+01 -.140E+03 0.660E+02   -.310E+01 0.139E+03 -.673E+02   0.279E-01 0.144E+01 0.131E+01   0.159E-03 0.174E-02 0.983E-03
   0.295E+01 0.168E+03 -.475E+02   -.296E+01 -.167E+03 0.488E+02   0.351E-02 -.142E+01 -.131E+01   -.347E-03 -.546E-03 -.444E-03
   0.420E+00 0.109E+03 0.683E+01   -.406E+00 -.109E+03 -.734E+01   -.778E-02 0.292E+00 0.508E+00   -.337E-04 -.750E-03 -.391E-03
   0.454E+00 -.101E+03 0.354E+01   -.432E+00 0.101E+03 -.302E+01   -.255E-01 -.336E+00 -.504E+00   0.135E-04 0.178E-04 0.412E-03
   0.660E+00 0.106E+03 0.216E+01   -.631E+00 -.106E+03 -.157E+01   -.391E-01 0.330E+00 -.569E+00   -.399E-03 0.159E-03 -.697E-03
   0.478E+00 -.103E+03 0.472E+01   -.460E+00 0.103E+03 -.528E+01   -.311E-01 -.338E+00 0.549E+00   0.175E-03 -.455E-03 -.979E-04
   0.618E-01 -.591E+02 0.347E+01   -.734E-01 0.590E+02 -.341E+01   0.109E-01 0.103E+00 -.228E-01   -.593E-04 -.293E-03 0.300E-03
   0.105E-01 0.714E+02 0.219E+01   -.299E-01 -.713E+02 -.225E+01   0.159E-01 -.713E-01 0.123E-01   0.874E-04 0.289E-03 -.294E-03
   0.105E+00 -.573E+02 0.347E+01   -.116E+00 0.572E+02 -.349E+01   0.897E-02 0.553E-01 -.213E-01   -.310E-04 -.337E-03 -.906E-04
   0.109E+00 0.719E+02 0.109E+01   -.117E+00 -.719E+02 -.106E+01   0.978E-02 -.491E-01 0.112E-01   0.920E-04 0.229E-03 0.623E-04
   0.202E-01 0.273E+02 -.826E+00   -.211E-01 -.273E+02 0.793E+00   0.233E-02 -.603E-01 0.655E-01   -.356E-04 0.283E-03 -.532E-04
   0.228E-01 -.144E+02 0.222E+00   -.221E-01 0.144E+02 -.192E+00   0.158E-02 0.593E-01 -.600E-01   -.479E-04 -.259E-03 0.854E-05
   0.115E-01 0.274E+02 -.145E+01   -.122E-01 -.274E+02 0.149E+01   0.188E-02 -.570E-01 -.686E-01   -.303E-04 0.271E-03 0.227E-05
   0.274E-01 -.147E+02 0.115E+01   -.281E-01 0.146E+02 -.120E+01   0.182E-02 0.608E-01 0.798E-01   -.608E-04 -.266E-03 0.859E-05
   0.473E+01 -.135E+03 -.572E+02   -.474E+01 0.133E+03 0.585E+02   0.114E-01 0.134E+01 -.130E+01   0.347E-03 0.127E-03 -.137E-03
   0.356E+01 0.151E+03 0.513E+02   -.356E+01 -.150E+03 -.527E+02   -.488E-03 -.143E+01 0.133E+01   -.126E-03 -.552E-03 0.455E-03
   0.398E+01 -.137E+03 0.387E+02   -.396E+01 0.135E+03 -.400E+02   -.200E-01 0.142E+01 0.132E+01   -.429E-03 0.664E-03 -.539E-03
   0.308E+01 0.151E+03 -.474E+02   -.308E+01 -.150E+03 0.486E+02   0.236E-02 -.146E+01 -.130E+01   0.424E-03 -.114E-02 -.508E-04
   0.501E+00 0.105E+03 -.167E+00   -.476E+00 -.105E+03 -.373E+00   -.246E-01 0.333E+00 0.529E+00   -.200E-03 0.841E-04 0.212E-03
   0.677E+00 -.902E+02 -.118E+01   -.659E+00 0.905E+02 0.173E+01   -.180E-01 -.314E+00 -.545E+00   -.117E-03 0.587E-03 -.199E-03
   0.380E+00 0.106E+03 -.579E+01   -.365E+00 -.106E+03 0.637E+01   -.170E-01 0.341E+00 -.555E+00   -.159E-04 0.492E-03 -.158E-03
   0.600E+00 -.905E+02 0.622E+01   -.568E+00 0.908E+02 -.679E+01   -.375E-01 -.328E+00 0.557E+00   -.470E-03 0.183E-03 0.162E-03
   0.707E-01 -.557E+02 -.154E+01   -.887E-01 0.556E+02 0.157E+01   0.152E-01 0.589E-01 0.106E-01   -.213E-04 -.394E-03 0.555E-04
   0.797E-01 0.688E+02 0.190E+00   -.898E-01 -.687E+02 -.228E+00   0.960E-02 -.700E-01 0.220E-02   -.137E-03 0.842E-03 -.805E-04
   0.108E+00 -.566E+02 -.266E+01   -.111E+00 0.565E+02 0.264E+01   0.663E-02 0.628E-01 -.130E-01   -.462E-04 -.384E-03 0.935E-04
   0.101E+00 0.689E+02 0.981E+00   -.113E+00 -.688E+02 -.982E+00   0.948E-02 -.360E-01 0.339E-01   -.152E-04 0.923E-03 0.709E-04
   0.835E-02 0.278E+02 -.990E+00   -.888E-02 -.277E+02 0.952E+00   0.239E-02 -.566E-01 0.773E-01   -.170E-04 0.148E-03 -.254E-04
   0.125E-01 -.159E+02 -.185E+01   -.130E-01 0.158E+02 0.189E+01   0.178E-02 0.619E-01 -.722E-01   -.673E-05 -.245E-03 0.191E-04
   0.153E-01 0.277E+02 -.443E-01   -.151E-01 -.277E+02 0.838E-01   0.139E-02 -.498E-01 -.759E-01   -.194E-04 0.982E-04 0.155E-04
   0.125E-01 -.153E+02 -.209E+01   -.125E-01 0.152E+02 0.205E+01   0.127E-02 0.565E-01 0.787E-01   -.349E-04 -.177E-03 -.690E-05
   0.299E+01 -.160E+03 -.602E+02   -.299E+01 0.159E+03 0.615E+02   0.128E-02 0.141E+01 -.130E+01   0.884E-05 0.140E-03 0.377E-04
   0.294E+01 0.164E+03 0.436E+02   -.294E+01 -.162E+03 -.449E+02   0.695E-03 -.139E+01 0.129E+01   -.438E-03 -.390E-04 0.397E-03
   0.320E+01 -.162E+03 0.503E+02   -.317E+01 0.161E+03 -.516E+02   -.235E-01 0.146E+01 0.133E+01   0.217E-03 0.212E-03 -.467E-03
   0.330E+01 0.159E+03 -.611E+02   -.327E+01 -.157E+03 0.624E+02   -.357E-01 -.146E+01 -.130E+01   -.189E-03 -.993E-03 -.285E-03
   0.368E+00 0.112E+03 -.357E+00   -.335E+00 -.112E+03 -.188E+00   -.297E-01 0.328E+00 0.533E+00   -.426E-03 -.737E-04 0.753E-03
   0.444E+00 -.996E+02 -.845E+01   -.411E+00 0.999E+02 0.900E+01   -.374E-01 -.315E+00 -.543E+00   -.111E-03 -.837E-04 -.437E-03
   0.342E+00 0.113E+03 -.208E+01   -.324E+00 -.113E+03 0.264E+01   -.188E-01 0.317E+00 -.545E+00   -.148E-03 0.134E-04 0.374E-03
   0.378E+00 -.955E+02 -.524E+01   -.369E+00 0.958E+02 0.467E+01   -.174E-01 -.345E+00 0.553E+00   -.786E-04 -.188E-03 0.392E-04
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 -----------------------------------------------------------------------------------------------
   0.459E+03 -.645E+00 -.142E+01   -.917E-12 0.512E-12 -.114E-12   -.459E+03 0.793E+00 0.153E+01   0.397E-01 -.158E-01 0.111E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.001401      0.000132      0.026934
      0.00000     12.39458      3.05075         0.000807      0.013666     -0.028491
      1.93346     10.46111      5.78509         0.001211     -0.011970     -0.033858
      1.93346     12.39458      1.68358         0.001656      0.016912      0.031319
      0.03254     18.24233      4.40704        -0.000643     -0.002425     -0.004849
      0.03112      4.61423      3.06736         0.005701     -0.015746      0.011107
      1.96512     18.24419      5.79411        -0.001210      0.000402      0.024483
      1.96196      4.60705      1.67480         0.002175      0.001895     -0.020658
      0.00501      6.59325      4.40339         0.000137      0.002403      0.004484
      0.00400     16.26576      3.06473        -0.009198     -0.012342     -0.007624
      1.93603      6.58985      5.79637         0.015132      0.008284      0.007655
      1.93602     16.26673      1.67098         0.001694     -0.014386     -0.002366
      0.00000     14.32804      4.41792         0.002274     -0.028879      0.040500
      0.00000      8.52765      3.05075         0.003628      0.067539     -0.055568
      1.93346     14.32804      5.78509         0.002780     -0.029951     -0.040148
      1.93346      8.52765      1.68358         0.003735      0.037041      0.041258
      0.00000     10.46111      9.88659         0.000211     -0.013948      0.029349
      0.00000     12.39458      8.51942         0.001728      0.012930     -0.027335
      1.93346     10.46111     11.25376         0.002110     -0.016487     -0.027985
      1.93346     12.39458      7.15225         0.001065      0.016565      0.031036
      0.02955     18.23916      9.87918        -0.004531      0.002131     -0.009279
      0.03539      4.61328      8.52590         0.005123      0.009666      0.001560
      1.96139     18.24096     11.26688         0.002755     -0.000826      0.008768
      1.97005      4.61386      7.14183        -0.001434     -0.000199     -0.011390
      0.00597      6.58843      9.87179        -0.004289      0.008383     -0.003538
      0.00504     16.26504      8.53235        -0.008873     -0.007456     -0.000119
      1.93756      6.58820     11.26537         0.001667      0.009168      0.012856
      1.93732     16.26732      7.13889        -0.005963     -0.017994     -0.001818
      0.00000     14.32804      9.88659         0.003097     -0.037517      0.044769
      0.00000      8.52765      8.51942         0.006065      0.028114     -0.041479
      1.93346     14.32804     11.25376         0.002679     -0.038931     -0.036969
      1.93346      8.52765      7.15225         0.002260      0.040834      0.036282
      0.00000     10.46111     15.35526         0.001233     -0.012978      0.038457
      0.00000     12.39458     13.98809         0.000969      0.016945     -0.033362
      1.93346     10.46111      0.31642         0.000748     -0.006680     -0.039437
      1.93346     12.39458     12.62092         0.001387      0.013028      0.037374
      0.03505     18.24149     15.34922        -0.005032     -0.004503     -0.018531
      0.03581      4.61471     13.99385        -0.008188     -0.008758      0.018811
      1.96969     18.24323      0.32750        -0.006595      0.000603      0.012781
      1.96987      4.61066     12.60863         0.001903     -0.014892     -0.027457
      0.00712      6.58807     15.34526        -0.003530      0.010580     -0.012862
      0.00671     16.26618     14.00250        -0.002030     -0.012287      0.006701
      1.93887      6.58662      0.33308        -0.003952      0.014009      0.002426
      1.93928     16.26460     12.60980        -0.013255     -0.009510     -0.007000
      0.00000     14.32804     15.35526         0.004202     -0.035941      0.056547
      0.00000      8.52765     13.98809         0.005106      0.021808     -0.030975
      1.93346     14.32804      0.31642         0.000037     -0.022453     -0.049175
      1.93346      8.52765     12.62092         0.000091      0.015680      0.048163
      3.86693     10.46111      4.41792         0.002262     -0.003955      0.035316
      3.86693     12.39458      3.05075         0.001547      0.015282     -0.035402
      5.80039     10.46111      5.78509         0.002017     -0.008632     -0.028754
      5.80039     12.39458      1.68358         0.001731      0.015568      0.028999
      3.89963     18.24780      4.40912         0.000634     -0.002491      0.002397
      3.89672      4.60390      3.05758         0.005030      0.005332      0.001518
      5.83239     18.23878      5.79510        -0.000116      0.004483      0.011085
      5.83426      4.61175      1.67631        -0.006184     -0.017261     -0.021923
      3.86773      6.58452      4.40216         0.006086      0.013398     -0.007934
      3.86917     16.27012      3.06297        -0.003193     -0.026604      0.012298
      5.80355      6.59463      5.79100        -0.009800      0.004302      0.019873
      5.80409     16.26537      1.67341        -0.012213     -0.014738     -0.011255
      3.86693     14.32804      4.41792        -0.000532      0.003092      0.030294
      3.86693      8.52765      3.05075        -0.003243      0.017623     -0.042963
      5.80039     14.32804      5.78509        -0.001729     -0.030916     -0.037320
      5.80039      8.52765      1.68358         0.002405      0.031479      0.037610
      3.86693     10.46111      9.88659         0.001638     -0.014465      0.031654
      3.86693     12.39458      8.51942         0.002516      0.014185     -0.030047
      5.80039     10.46111     11.25376         0.001366     -0.013255     -0.024061
      5.80039     12.39458      7.15225         0.001306      0.015509      0.027598
      3.89607     18.24239      9.88433        -0.002786      0.000784     -0.004417
      3.90113      4.61214      8.53038         0.003382     -0.001031      0.005991
      5.83165     18.23855     11.26713         0.002531      0.004876      0.012078
      5.83238      4.62460      7.14306         0.001821     -0.021793     -0.022761
      3.87070      6.58816      9.87435         0.000247      0.010417     -0.011668
      3.86890     16.26844      8.53384        -0.000038     -0.012874      0.003766
      5.80575      6.59270     11.26201        -0.001197     -0.001442      0.017628
      5.80363     16.26466      7.14272        -0.005540     -0.008552     -0.010798
      3.86693     14.32804      9.88659        -0.002717     -0.022417      0.040938
      3.86693      8.52765      8.51942        -0.000441      0.017628     -0.037363
      5.80039     14.32804     11.25376         0.004128     -0.032046     -0.033234
      5.80039      8.52765      7.15225        -0.002895      0.050103      0.032565
      3.86693     10.46111     15.35526         0.002067     -0.012938      0.038652
      3.86693     12.39458     13.98809         0.001431      0.016875     -0.033514
      5.80039     10.46111      0.31642         0.001716     -0.004836     -0.036974
      5.80039     12.39458     12.62092         0.001487      0.012206      0.034944
      3.90069     18.24192     15.34489        -0.000011      0.003264     -0.019447
      3.90306      4.61390     13.99498        -0.000194     -0.006496      0.014256
      5.83341     18.23816      0.32523         0.007962      0.019716      0.024758
      5.83674      4.61863     12.60775         0.001565     -0.011895     -0.018521
      3.87158      6.58803     15.34557         0.003244      0.006877     -0.011508
      3.87224     16.26568     14.00076        -0.004186     -0.012509      0.013688
      5.80608      6.58816      0.32977        -0.000647      0.006905      0.010559
      5.80694     16.26360     12.61268        -0.008102     -0.003641     -0.012708
      3.86693     14.32804     15.35526         0.000422     -0.032432      0.054093
      3.86693      8.52765     13.98809        -0.000452      0.019998     -0.029895
      5.80039     14.32804      0.31642        -0.000077     -0.021529     -0.045896
      5.80039      8.52765     12.62092         0.003467      0.029439      0.049977
      7.36316     24.92455      8.60233        -0.031031      0.035629      0.068261
      0.11044      3.33043      4.16772         0.011063     -0.006034     -0.026516
      2.04174      3.31461      0.58498        -0.004319     -0.009664     -0.003417
      0.11826      3.31216      9.60453        -0.022550     -0.008561      0.027589
      2.05497      3.31539      6.06015        -0.002132     -0.016679     -0.001713
      0.11291      3.30935     15.06995         0.019029      0.010341     -0.006604
      2.05213      3.30953     11.52737         0.022897      0.009176      0.031355
      3.97970      3.29701      4.13031        -0.005510      0.016579      0.031615
      5.92148      3.31408      0.59114         0.022115      0.003474      0.027344
      3.98655      3.30503      9.60343         0.017606      0.015978     -0.013627
      5.91149      3.32710      6.05651         0.016032     -0.006667      0.012858
      3.98605      3.31080     15.07355         0.004418      0.006430     -0.005715
      5.92172      3.31953     11.52428         0.033982      0.002956      0.030238
      0.11318     19.53509      3.31831         0.008837      0.018975      0.000288
      2.04363     19.53957      6.87956         0.009973      0.021711      0.003330
      0.10651     19.54160      8.80068         0.010546      0.000026     -0.003392
      2.04136     19.54055     12.34829         0.011389      0.002113      0.005744
      0.11285     19.54270     14.26911        -0.010962      0.010572     -0.019884
      2.05378     19.54273      1.40850         0.003137      0.013645      0.001163
      3.98388     19.55612      3.33842        -0.002577     -0.011429     -0.029087
      5.91179     19.53634      6.88095         0.005208      0.022305     -0.003576
      3.97816     19.54992      8.81224        -0.017091     -0.002818     -0.040395
      5.91703     19.54262     12.34448         0.012813      0.004154     -0.008067
      3.98059     19.54219     14.26312        -0.012549     -0.004172     -0.008267
      5.91699     19.54008      1.40588         0.008568      0.001391     -0.007580
      7.09112      3.27370      4.83064        -0.010634     -0.028698     -0.026616
      1.28797      3.24842     -0.07394         0.007803     -0.015333      0.016564
      7.10012      3.24566     10.26573         0.008950     -0.009039     -0.025249
      1.29606      3.24510      5.40743        -0.002595     -0.006503      0.000935
      7.09498      3.24110     15.72925        -0.015953     -0.009744     -0.000793
      1.29824      3.23712     10.87184        -0.019615     -0.003539     -0.008381
      3.22601      3.22649      4.78848         0.016539     -0.004073     -0.010994
      5.16722      3.24249     -0.06369        -0.037447     -0.013946     -0.014957
      3.23237      3.22845     10.25849        -0.012863     -0.000988      0.005032
      5.15922      3.25172      5.39847        -0.024878     -0.014444      0.005433
      3.22759      3.23580     15.72386        -0.001027     -0.005343      0.006213
      5.16862      3.24426     10.86845        -0.039890     -0.008300     -0.012022
      7.09511     19.60100      2.65718        -0.009611      0.011602      0.016767
      1.28572     19.61457      7.53083         0.001816      0.006375     -0.001462
      7.08891     19.60537      8.13962        -0.012397      0.012046      0.012205
      1.28708     19.61171     13.00522        -0.002645      0.006794     -0.007673
      7.09182     19.61402     13.61239         0.008108      0.000404      0.018104
      1.29778     19.61597      2.06306        -0.006456     -0.001819     -0.006242
      3.23017     19.62874      2.68140         0.009692      0.000668      0.008789
      5.15531     19.60993      7.53398        -0.011512      0.004472     -0.000757
      3.21947     19.62684      8.16161         0.025544      0.001584      0.009945
      5.16138     19.61781     12.99825        -0.019983      0.003841      0.004676
      3.22274     19.61323     13.60965         0.012898      0.005002      0.012334
      5.16450     19.61856      2.06243        -0.020553      0.000386     -0.005330
      6.87202     26.99986     10.47590         0.013417      0.037747     -0.046982
      5.42376     26.27115     11.22490        -0.036857      0.020300     -0.023773
      7.02346     26.04743     11.97516         0.000347      0.016646      0.003955
      6.85846     23.62083     11.88695        -0.011744     -0.019802     -0.014743
      5.24665     23.66911     11.12890        -0.023684     -0.018235     -0.029320
      6.58889     22.80871     10.32304         0.010311     -0.052631     -0.056160
      6.54250     27.14605      7.03770        -0.002456     -0.009456      0.027860
      6.32301     26.32414      5.46914        -0.019250      0.005675      0.069477
      4.94571     26.47628      6.59211        -0.002299      0.011482      0.025310
      4.77426     23.85493      6.49887         0.006022     -0.010033      0.023055
      6.16390     23.90946      5.38136        -0.024877     -0.009000      0.081174
      6.26956     22.95392      6.88406        -0.003214      0.011533      0.025613
      0.48902     26.14615      8.57220         0.015713      0.003663     -0.006348
      0.30604     23.60016      8.48035         0.033869     -0.032507     -0.008524
      6.72564     24.91135     10.21823         0.025262     -0.013968     -0.055372
      6.42863     25.04205      7.14630         0.034102      0.009209      0.032626
      6.49638     26.11305     11.00323         0.014379     -0.104502     -0.023089
      6.33248     23.69704     10.91432         0.016879      0.122731      0.029636
      6.03876     26.30350      6.54179         0.008593     -0.006182     -0.055823
      5.88108     23.88949      6.45499        -0.012456     -0.015759     -0.082560
 -----------------------------------------------------------------------------------
    total drift:                               -0.037000      0.131913      0.106605


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7702748259 eV

  energy  without entropy=     -902.8604530905  energy(sigma->0) =     -902.80033425
 
 d Force = 0.8398337E-03[ 0.368E-04, 0.164E-02]  d Energy = 0.8339062E-03 0.593E-05
 d Force = 0.1224336E+01[ 0.124E+01, 0.121E+01]  d Ewald  = 0.1224319E+01 0.165E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  126(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1103038E-02  (-0.2054212E-01)
 number of electron     595.9999874 magnetization 
 augmentation part       -4.7242853 magnetization 

  free energy =  -0.902771378212E+03  energy without entropy=  -0.902862069092E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  126(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4104111E-03  (-0.4808849E-03)
 number of electron     595.9999874 magnetization 
 augmentation part       -4.7236925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0811
  1.0811

  free energy =  -0.902771788623E+03  energy without entropy=  -0.902861788166E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  126(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1457220E-04  (-0.1414855E-04)
 number of electron     595.9999874 magnetization 
 augmentation part       -4.7235646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3657
  0.9420  1.7893

  free energy =  -0.902771774051E+03  energy without entropy=  -0.902862764202E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  126(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3754694E-04  (-0.1243920E-04)
 number of electron     595.9999874 magnetization 
 augmentation part       -4.7252327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2191
  2.2913  0.9990  0.3670

  free energy =  -0.902771811598E+03  energy without entropy=  -0.902860013822E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  126(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.4315134E-04  (-0.7017849E-05)
 number of electron     595.9999874 magnetization 
 augmentation part       -4.7241019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1689
  2.4401  0.9471  0.9471  0.3414

  free energy =  -0.902771768446E+03  energy without entropy=  -0.902862336449E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  126(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.2721972E-05  (-0.1514980E-05)
 number of electron     595.9999874 magnetization 
 augmentation part       -4.7241019 magnetization 

  free energy =  -0.902771771168E+03  energy without entropy=  -0.902862117319E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6452       2 -87.6461       3 -87.6456       4 -87.6469       5 -88.0241
       6 -88.0257       7 -88.0202       8 -88.0278       9 -87.6290      10 -87.6297
      11 -87.6319      12 -87.6311      13 -87.6541      14 -87.6520      15 -87.6537
      16 -87.6543      17 -87.6482      18 -87.6467      19 -87.6477      20 -87.6461
      21 -88.0188      22 -88.0245      23 -88.0196      24 -88.0217      25 -87.6314
      26 -87.6301      27 -87.6315      28 -87.6296      29 -87.6554      30 -87.6569
      31 -87.6549      32 -87.6547      33 -87.6463      34 -87.6467      35 -87.6467
      36 -87.6465      37 -88.0252      38 -88.0255      39 -88.0253      40 -88.0276
      41 -87.6347      42 -87.6307      43 -87.6327      44 -87.6293      45 -87.6543
      46 -87.6573      47 -87.6549      48 -87.6568      49 -87.6485      50 -87.6485
      51 -87.6442      52 -87.6462      53 -88.0259      54 -88.0286      55 -88.0280
      56 -88.0280      57 -87.6379      58 -87.6347      59 -87.6326      60 -87.6316
      61 -87.6578      62 -87.6582      63 -87.6544      64 -87.6559      65 -87.6484
      66 -87.6477      67 -87.6467      68 -87.6449      69 -88.0210      70 -88.0285
      71 -88.0199      72 -88.0273      73 -87.6317      74 -87.6328      75 -87.6299
      76 -87.6313      77 -87.6570      78 -87.6576      79 -87.6565      80 -87.6548
      81 -87.6467      82 -87.6467      83 -87.6465      84 -87.6460      85 -88.0276
      86 -88.0279      87 -88.0278      88 -88.0247      89 -87.6356      90 -87.6307
      91 -87.6335      92 -87.6301      93 -87.6546      94 -87.6582      95 -87.6552
      96 -87.6566      97 -86.2236      98 -74.8039      99 -74.8147     100 -74.8230
     101 -74.8071     102 -74.8243     103 -74.8255     104 -74.8253     105 -74.8273
     106 -74.8322     107 -74.8416     108 -74.8247     109 -74.8309     110 -74.8165
     111 -74.8062     112 -74.8084     113 -74.8160     114 -74.8252     115 -74.8203
     116 -74.8252     117 -74.8381     118 -74.8196     119 -74.8255     120 -74.8207
     121 -74.8389     122 -38.1483     123 -38.1893     124 -38.1990     125 -38.1747
     126 -38.2081     127 -38.2167     128 -38.2051     129 -38.2166     130 -38.2183
     131 -38.2204     132 -38.2168     133 -38.2170     134 -38.1865     135 -38.1976
     136 -38.1907     137 -38.1944     138 -38.2049     139 -38.2010     140 -38.2142
     141 -38.2245     142 -38.2125     143 -38.2077     144 -38.1961     145 -38.2298
     146 -34.9940     147 -34.7015     148 -34.7412     149 -34.7344     150 -34.6896
     151 -34.9778     152 -34.9713     153 -34.7312     154 -34.6791     155 -34.6727
     156 -34.7231     157 -34.9588     158 -33.4317     159 -33.4473     160 -66.0279
     161 -66.0378     162 -52.1007     163 -52.0927     164 -52.0972     165 -52.0912
 
 
 
 E-fermi :   2.2487     XC(G=0):  -6.8072     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5117      2.00000
      2     -19.5062      2.00000
      3     -19.4839      2.00000
      4     -19.4793      2.00000
      5     -19.4789      2.00000
      6     -19.4718      2.00000
      7     -19.0251      2.00000
      8     -19.0233      2.00000
      9     -19.0219      2.00000
     10     -19.0212      2.00000
     11     -19.0199      2.00000
     12     -19.0163      2.00000
     13     -19.0156      2.00000
     14     -19.0144      2.00000
     15     -19.0143      2.00000
     16     -19.0138      2.00000
     17     -19.0084      2.00000
     18     -19.0078      2.00000
     19     -18.6067      2.00000
     20     -18.6041      2.00000
     21     -18.6012      2.00000
     22     -18.5963      2.00000
     23     -18.5618      2.00000
     24     -18.5582      2.00000
     25     -15.4150      2.00000
     26     -15.1984      2.00000
     27     -10.4944      2.00000
     28     -10.4434      2.00000
     29     -10.2451      2.00000
     30      -9.9153      2.00000
     31      -9.7757      2.00000
     32      -9.7748      2.00000
     33      -9.4657      2.00000
     34      -9.4649      2.00000
     35      -9.4499      2.00000
     36      -9.0447      2.00000
     37      -9.0445      2.00000
     38      -8.9327      2.00000
     39      -8.7528      2.00000
     40      -8.6241      2.00000
     41      -8.6221      2.00000
     42      -8.4051      2.00000
     43      -8.4043      2.00000
     44      -8.3607      2.00000
     45      -8.2946      2.00000
     46      -8.2915      2.00000
     47      -8.2686      2.00000
     48      -8.2677      2.00000
     49      -8.1307      2.00000
     50      -8.1306      2.00000
     51      -8.1283      2.00000
     52      -8.1279      2.00000
     53      -8.1174      2.00000
     54      -8.1150      2.00000
     55      -8.1145      2.00000
     56      -8.0520      2.00000
     57      -8.0481      2.00000
     58      -8.0350      2.00000
     59      -8.0333      2.00000
     60      -8.0294      2.00000
     61      -8.0288      2.00000
     62      -8.0278      2.00000
     63      -8.0273      2.00000
     64      -7.8199      2.00000
     65      -7.8189      2.00000
     66      -7.8165      2.00000
     67      -7.8156      2.00000
     68      -7.7950      2.00000
     69      -7.7895      2.00000
     70      -7.6908      2.00000
     71      -7.4407      2.00000
     72      -7.4374      2.00000
     73      -7.4040      2.00000
     74      -7.4035      2.00000
     75      -7.4033      2.00000
     76      -7.4026      2.00000
     77      -7.2059      2.00000
     78      -7.1997      2.00000
     79      -7.1964      2.00000
     80      -7.1893      2.00000
     81      -6.9992      2.00000
     82      -6.9968      2.00000
     83      -6.9823      2.00000
     84      -6.8886      2.00000
     85      -6.8883      2.00000
     86      -6.7862      2.00000
     87      -6.7852      2.00000
     88      -6.7848      2.00000
     89      -6.7837      2.00000
     90      -6.4520      2.00000
     91      -6.1935      2.00000
     92      -6.1909      2.00000
     93      -6.1634      2.00000
     94      -6.1584      2.00000
     95      -6.1326      2.00000
     96      -6.1005      2.00000
     97      -6.0953      2.00000
     98      -6.0562      2.00000
     99      -6.0555      2.00000
    100      -6.0550      2.00000
    101      -6.0529      2.00000
    102      -6.0373      2.00000
    103      -5.6925      2.00000
    104      -5.4821      2.00000
    105      -5.4786      2.00000
    106      -5.4385      2.00000
    107      -5.4316      2.00000
    108      -5.3907      2.00000
    109      -5.3898      2.00000
    110      -5.3893      2.00000
    111      -5.3877      2.00000
    112      -5.1237      2.00000
    113      -5.1234      2.00000
    114      -5.1232      2.00000
    115      -5.1231      2.00000
    116      -5.0880      2.00000
    117      -5.0192      2.00000
    118      -5.0183      2.00000
    119      -4.8650      2.00000
    120      -4.8628      2.00000
    121      -4.8614      2.00000
    122      -4.8593      2.00000
    123      -4.6913      2.00000
    124      -4.6905      2.00000
    125      -4.6892      2.00000
    126      -4.6866      2.00000
    127      -4.6755      2.00000
    128      -4.6618      2.00000
    129      -4.6614      2.00000
    130      -4.6601      2.00000
    131      -4.6579      2.00000
    132      -4.5140      2.00000
    133      -4.3939      2.00000
    134      -4.3929      2.00000
    135      -4.3527      2.00000
    136      -4.3511      2.00000
    137      -4.2524      2.00000
    138      -4.1545      2.00000
    139      -4.1507      2.00000
    140      -4.0873      2.00000
    141      -4.0869      2.00000
    142      -4.0578      2.00000
    143      -4.0079      2.00000
    144      -3.9710      2.00000
    145      -3.8812      2.00000
    146      -3.7413      2.00000
    147      -3.7400      2.00000
    148      -3.5991      2.00000
    149      -3.5983      2.00000
    150      -3.4160      2.00000
    151      -3.4119      2.00000
    152      -3.4038      2.00000
    153      -3.3997      2.00000
    154      -3.3976      2.00000
    155      -3.3965      2.00000
    156      -3.3943      2.00000
    157      -3.3674      2.00000
    158      -3.3570      2.00000
    159      -3.3547      2.00000
    160      -3.3540      2.00000
    161      -3.3507      2.00000
    162      -3.3340      2.00000
    163      -3.0963      2.00000
    164      -3.0925      2.00000
    165      -3.0230      2.00000
    166      -2.9228      2.00000
    167      -2.9213      2.00000
    168      -2.8494      2.00000
    169      -2.8471      2.00000
    170      -2.8444      2.00000
    171      -2.8422      2.00000
    172      -2.6755      2.00000
    173      -2.6738      2.00000
    174      -2.6678      2.00000
    175      -2.6656      2.00000
    176      -2.6414      2.00000
    177      -2.5643      2.00000
    178      -2.5317      2.00000
    179      -2.5107      2.00000
    180      -2.5076      2.00000
    181      -2.4485      2.00000
    182      -2.4456      2.00000
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    381       5.4189     -0.00000
    382       5.4200     -0.00000
    383       5.6465     -0.00000
    384       5.6481     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000   0.000
 26.415  36.863  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000   0.000  -0.000   0.000   4.255  -0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
  0.000   0.000  -0.000   0.000   7.933  -0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.002   0.000  -0.001   0.001   0.000
 -2.060   0.880   0.001  -0.003  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.003   2.892  -0.000   0.000  -0.648   0.000
  0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153   0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000   0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23701.53965-33802.77085 24133.59953    49.58864   -47.69743   102.75244
  Hartree 30572.01040-24626.12512 29875.70460    32.65708   -46.21428    72.49365
  E(xc)   -2173.99176 -2177.28980 -2170.88180     0.05943     0.03449     0.07157
  Local  -61700.25394 50920.43328-61344.19866   -80.42016    95.09388  -172.95731
  n-local  2965.22728  2971.70876  2982.93417     0.55552    -0.02393     0.85896
  augment  -398.06798  -385.34994  -397.86235    -0.06281    -0.03699    -0.09981
  Kinetic  6765.91031  6817.33492  6607.47257    -2.26822    -1.22016    -3.05667
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.2750310    -19.7077530    -50.8809393      0.1094768     -0.0644164      0.0628345
  in kB       -2.3398264     -8.7416966    -22.5690739      0.0485602     -0.0285729      0.0278713
  external PRESSURE =     -11.2168656 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.147E-01 0.273E+02 0.172E+01   0.136E-01 -.273E+02 -.176E+01   0.233E-02 -.407E-01 0.711E-01   0.374E-04 0.104E-03 -.602E-04
   -.125E-01 -.162E+02 0.173E+01   0.111E-01 0.162E+02 -.168E+01   0.200E-02 0.604E-01 -.704E-01   0.174E-04 0.864E-04 0.433E-05
   -.404E-01 0.272E+02 0.159E+01   0.377E-01 -.272E+02 -.154E+01   0.370E-02 -.505E-01 -.768E-01   0.355E-05 0.170E-03 -.471E-04
   -.255E-01 -.166E+02 0.829E+00   0.247E-01 0.165E+02 -.869E+00   0.220E-02 0.563E-01 0.711E-01   -.228E-04 -.931E-05 0.131E-04
   0.159E+01 -.150E+03 -.375E+02   -.154E+01 0.148E+03 0.387E+02   -.488E-01 0.142E+01 -.125E+01   0.240E-03 0.288E-03 0.308E-03
   0.215E+01 0.166E+03 0.613E+02   -.214E+01 -.164E+03 -.625E+02   -.176E-02 -.147E+01 0.122E+01   0.359E-03 -.955E-03 -.421E-04
   0.184E+01 -.144E+03 0.654E+02   -.184E+01 0.142E+03 -.667E+02   -.148E-01 0.137E+01 0.126E+01   0.578E-04 -.648E-03 0.667E-04
   0.270E+01 0.169E+03 -.481E+02   -.264E+01 -.167E+03 0.494E+02   -.678E-01 -.140E+01 -.127E+01   0.240E-03 -.765E-03 -.754E-03
   0.586E-01 0.108E+03 0.656E+01   -.384E-01 -.108E+03 -.717E+01   -.226E-01 0.316E+00 0.613E+00   0.138E-03 0.262E-03 -.470E-03
   0.703E-01 -.100E+03 0.374E+01   -.480E-01 0.101E+03 -.317E+01   -.291E-01 -.320E+00 -.589E+00   -.202E-04 -.993E-03 0.527E-04
   -.399E-01 0.106E+03 0.183E+01   0.689E-01 -.107E+03 -.127E+01   -.203E-01 0.338E+00 -.552E+00   0.319E-03 -.627E-04 -.195E-03
   0.116E+00 -.103E+03 0.476E+01   -.806E-01 0.103E+03 -.531E+01   -.346E-01 -.336E+00 0.557E+00   -.142E-03 -.532E-03 -.821E-04
   -.288E-01 -.588E+02 0.330E+01   0.245E-01 0.587E+02 -.329E+01   0.591E-02 0.353E-01 0.326E-01   -.356E-05 -.221E-04 -.188E-03
   0.117E-01 0.710E+02 0.248E+01   -.170E-01 -.710E+02 -.248E+01   0.915E-02 0.188E-01 -.578E-01   0.404E-04 0.621E-04 -.647E-04
   -.551E-01 -.574E+02 0.341E+01   0.516E-01 0.573E+02 -.343E+01   0.619E-02 0.453E-01 -.187E-01   0.106E-03 0.161E-04 -.959E-05
   -.273E-01 0.719E+02 0.110E+01   0.272E-01 -.718E+02 -.107E+01   0.365E-02 -.407E-01 0.531E-02   -.370E-04 0.551E-04 -.342E-04
   -.199E-01 0.273E+02 -.837E+00   0.181E-01 -.272E+02 0.800E+00   0.184E-02 -.624E-01 0.671E-01   0.330E-04 0.125E-03 0.119E-04
   -.210E-01 -.144E+02 0.219E+00   0.205E-01 0.144E+02 -.183E+00   0.202E-02 0.546E-01 -.634E-01   0.271E-04 -.469E-04 -.572E-04
   -.944E-02 0.274E+02 -.144E+01   0.105E-01 -.274E+02 0.148E+01   0.886E-03 -.608E-01 -.678E-01   0.150E-04 0.941E-04 0.456E-05
   -.273E-01 -.147E+02 0.115E+01   0.252E-01 0.146E+02 -.120E+01   0.283E-02 0.584E-01 0.774E-01   0.441E-04 0.444E-04 -.556E-04
   0.248E+00 -.132E+03 -.577E+02   -.257E+00 0.131E+03 0.590E+02   0.474E-02 0.138E+01 -.126E+01   -.705E-05 0.596E-03 -.781E-03
   0.203E+01 0.151E+03 0.519E+02   -.198E+01 -.149E+03 -.532E+02   -.460E-01 -.138E+01 0.127E+01   -.137E-03 -.224E-03 -.114E-03
   0.166E+01 -.141E+03 0.399E+02   -.162E+01 0.140E+03 -.411E+02   -.317E-01 0.140E+01 0.128E+01   0.221E-03 -.363E-03 -.511E-04
   0.220E+01 0.153E+03 -.474E+02   -.219E+01 -.151E+03 0.486E+02   -.108E-01 -.135E+01 -.125E+01   -.102E-03 0.495E-03 0.799E-04
   0.307E-01 0.105E+03 -.201E+00   -.885E-02 -.105E+03 -.361E+00   -.264E-01 0.318E+00 0.561E+00   0.117E-03 0.224E-03 0.924E-04
   -.235E+00 -.894E+02 -.108E+01   0.251E+00 0.897E+02 0.165E+01   -.230E-01 -.330E+00 -.570E+00   0.483E-04 0.630E-04 -.486E-04
   0.177E+00 0.107E+03 -.594E+01   -.143E+00 -.107E+03 0.648E+01   -.338E-01 0.341E+00 -.532E+00   0.446E-04 0.420E-04 0.153E-03
   -.417E-01 -.914E+02 0.627E+01   0.639E-01 0.918E+02 -.683E+01   -.315E-01 -.335E+00 0.565E+00   0.363E-03 -.771E-04 -.886E-04
   -.498E-01 -.555E+02 -.163E+01   0.420E-01 0.555E+02 0.165E+01   0.103E-01 0.387E-01 0.262E-01   -.268E-04 -.221E-03 0.148E-03
   -.365E-02 0.686E+02 0.198E+00   0.655E-02 -.686E+02 -.220E+00   0.271E-02 -.423E-01 -.194E-01   0.522E-04 0.235E-03 0.101E-03
   -.148E-01 -.567E+02 -.265E+01   0.124E-01 0.566E+02 0.263E+01   0.465E-02 0.464E-01 -.136E-01   0.376E-04 -.887E-04 0.690E-04
   -.683E-01 0.690E+02 0.107E+01   0.585E-01 -.689E+02 -.104E+01   0.130E-01 -.475E-01 0.130E-01   0.145E-03 0.301E-03 0.178E-04
   -.527E-02 0.277E+02 -.982E+00   0.522E-02 -.277E+02 0.943E+00   0.105E-02 -.547E-01 0.780E-01   0.284E-04 0.885E-04 0.559E-04
   -.103E-01 -.159E+02 -.185E+01   0.978E-02 0.158E+02 0.189E+01   0.121E-02 0.628E-01 -.721E-01   0.159E-04 -.409E-04 0.287E-04
   -.151E-01 0.277E+02 -.409E-01   0.134E-01 -.277E+02 0.791E-01   0.242E-02 -.469E-01 -.769E-01   0.101E-04 0.778E-04 -.982E-05
   -.101E-01 -.153E+02 -.208E+01   0.989E-02 0.153E+02 0.204E+01   0.134E-02 0.504E-01 0.787E-01   0.117E-04 0.167E-04 0.604E-04
   0.199E+01 -.160E+03 -.604E+02   -.199E+01 0.158E+03 0.617E+02   -.133E-01 0.138E+01 -.130E+01   0.807E-04 0.497E-03 -.219E-03
   0.217E+01 0.163E+03 0.434E+02   -.216E+01 -.162E+03 -.447E+02   -.162E-01 -.138E+01 0.130E+01   0.314E-03 -.797E-03 0.369E-03
   0.242E+01 -.163E+03 0.506E+02   -.241E+01 0.161E+03 -.518E+02   -.125E-01 0.139E+01 0.127E+01   -.185E-03 0.235E-03 -.138E-03
   0.227E+01 0.160E+03 -.607E+02   -.226E+01 -.159E+03 0.620E+02   -.848E-02 -.144E+01 -.131E+01   0.171E-04 -.218E-03 0.387E-03
   0.211E+00 0.112E+03 -.296E+00   -.182E+00 -.112E+03 -.242E+00   -.349E-01 0.329E+00 0.522E+00   0.263E-03 -.133E-03 0.271E-03
   0.535E-01 -.995E+02 -.854E+01   -.286E-01 0.998E+02 0.910E+01   -.268E-01 -.303E+00 -.550E+00   0.119E-03 -.191E-03 -.117E-03
   0.598E-01 0.113E+03 -.217E+01   -.542E-01 -.113E+03 0.272E+01   -.963E-02 0.331E+00 -.545E+00   0.120E-03 -.400E-03 -.597E-05
   0.187E-01 -.960E+02 -.506E+01   -.710E-02 0.963E+02 0.449E+01   -.239E-01 -.349E+00 0.562E+00   0.237E-04 -.188E-03 0.695E-04
   0.202E-01 -.609E+02 -.232E+01   -.198E-01 0.608E+02 0.234E+01   0.338E-02 0.302E-01 0.388E-01   0.137E-04 -.171E-03 -.270E-05
   0.293E-01 0.714E+02 -.205E+01   -.287E-01 -.713E+02 0.202E+01   0.432E-02 -.782E-01 0.375E-02   0.962E-04 0.214E-03 0.849E-04
   -.469E-01 -.616E+02 -.252E+00   0.343E-01 0.615E+02 0.222E+00   0.131E-01 0.608E-01 -.198E-01   -.299E-04 -.192E-03 0.974E-04
   -.941E-02 0.706E+02 -.260E+01   -.227E-02 -.705E+02 0.263E+01   0.118E-01 -.745E-01 0.155E-01   -.129E-04 0.106E-03 0.305E-04
   0.147E-01 0.274E+02 0.174E+01   -.151E-01 -.273E+02 -.176E+01   0.249E-02 -.504E-01 0.608E-01   -.234E-04 0.187E-03 -.809E-05
   0.117E-01 -.163E+02 0.171E+01   -.123E-01 0.162E+02 -.168E+01   0.196E-02 0.592E-01 -.625E-01   -.225E-04 0.976E-06 -.105E-04
   0.397E-01 0.272E+02 0.160E+01   -.391E-01 -.272E+02 -.155E+01   0.120E-02 -.459E-01 -.794E-01   0.325E-05 0.185E-03 -.792E-04
   0.264E-01 -.166E+02 0.830E+00   -.261E-01 0.165E+02 -.872E+00   0.114E-02 0.566E-01 0.712E-01   0.180E-04 0.994E-05 0.268E-04
   0.398E+01 -.150E+03 -.365E+02   -.397E+01 0.148E+03 0.379E+02   -.123E-01 0.136E+01 -.131E+01   -.134E-03 -.574E-03 0.408E-03
   0.305E+01 0.165E+03 0.594E+02   -.305E+01 -.164E+03 -.607E+02   0.666E-02 -.133E+01 0.132E+01   -.158E-03 0.125E-03 -.142E-03
   0.312E+01 -.140E+03 0.660E+02   -.315E+01 0.139E+03 -.673E+02   0.347E-01 0.145E+01 0.131E+01   -.446E-05 0.424E-03 0.548E-03
   0.298E+01 0.168E+03 -.476E+02   -.298E+01 -.167E+03 0.489E+02   0.881E-02 -.141E+01 -.129E+01   -.728E-04 -.381E-03 -.117E-03
   0.412E+00 0.109E+03 0.681E+01   -.397E+00 -.109E+03 -.733E+01   -.134E-01 0.310E+00 0.507E+00   0.974E-05 -.416E-03 -.266E-03
   0.455E+00 -.101E+03 0.357E+01   -.432E+00 0.101E+03 -.305E+01   -.266E-01 -.336E+00 -.512E+00   0.145E-04 -.507E-03 0.385E-03
   0.615E+00 0.106E+03 0.213E+01   -.587E+00 -.106E+03 -.155E+01   -.302E-01 0.330E+00 -.564E+00   -.363E-03 0.578E-04 -.321E-03
   0.486E+00 -.103E+03 0.472E+01   -.464E+00 0.103E+03 -.528E+01   -.334E-01 -.334E+00 0.555E+00   0.915E-04 -.632E-03 -.657E-04
   0.614E-01 -.591E+02 0.347E+01   -.731E-01 0.590E+02 -.342E+01   0.109E-01 0.995E-01 -.209E-01   -.364E-04 0.255E-04 0.909E-04
   0.160E-01 0.714E+02 0.217E+01   -.344E-01 -.713E+02 -.222E+01   0.153E-01 -.765E-01 0.174E-01   0.524E-04 0.446E-04 -.184E-03
   0.984E-01 -.573E+02 0.348E+01   -.110E+00 0.572E+02 -.349E+01   0.907E-02 0.525E-01 -.228E-01   -.936E-04 -.631E-04 -.125E-03
   0.110E+00 0.719E+02 0.108E+01   -.118E+00 -.718E+02 -.106E+01   0.102E-01 -.485E-01 0.110E-01   0.801E-05 0.382E-04 -.727E-05
   0.195E-01 0.273E+02 -.826E+00   -.203E-01 -.273E+02 0.792E+00   0.243E-02 -.596E-01 0.665E-01   -.312E-04 0.130E-03 -.453E-04
   0.225E-01 -.144E+02 0.219E+00   -.217E-01 0.144E+02 -.187E+00   0.151E-02 0.589E-01 -.609E-01   -.322E-04 0.188E-04 -.388E-04
   0.113E-01 0.274E+02 -.144E+01   -.125E-01 -.274E+02 0.149E+01   0.237E-02 -.572E-01 -.687E-01   -.159E-04 0.158E-03 -.124E-04
   0.261E-01 -.146E+02 0.115E+01   -.269E-01 0.146E+02 -.120E+01   0.184E-02 0.611E-01 0.793E-01   -.441E-04 0.124E-04 -.189E-04
   0.476E+01 -.135E+03 -.572E+02   -.477E+01 0.133E+03 0.585E+02   0.666E-02 0.135E+01 -.130E+01   0.269E-04 -.713E-03 -.643E-04
   0.360E+01 0.151E+03 0.514E+02   -.359E+01 -.150E+03 -.527E+02   -.146E-02 -.142E+01 0.132E+01   0.516E-04 0.226E-03 -.898E-04
   0.397E+01 -.137E+03 0.387E+02   -.395E+01 0.135E+03 -.400E+02   -.168E-01 0.141E+01 0.132E+01   -.171E-03 -.551E-03 -.502E-03
   0.311E+01 0.151E+03 -.473E+02   -.311E+01 -.150E+03 0.486E+02   0.992E-03 -.145E+01 -.130E+01   0.209E-03 -.597E-03 -.787E-04
   0.493E+00 0.105E+03 -.157E+00   -.470E+00 -.105E+03 -.382E+00   -.249E-01 0.335E+00 0.526E+00   -.135E-03 0.104E-03 0.104E-03
   0.671E+00 -.902E+02 -.119E+01   -.654E+00 0.905E+02 0.174E+01   -.150E-01 -.321E+00 -.542E+00   -.116E-03 0.798E-04 -.117E-03
   0.372E+00 0.106E+03 -.579E+01   -.356E+00 -.106E+03 0.637E+01   -.157E-01 0.340E+00 -.555E+00   -.164E-04 0.127E-03 0.669E-04
   0.580E+00 -.905E+02 0.623E+01   -.550E+00 0.908E+02 -.679E+01   -.343E-01 -.321E+00 0.559E+00   -.334E-03 -.212E-03 0.579E-04
   0.701E-01 -.557E+02 -.153E+01   -.880E-01 0.556E+02 0.156E+01   0.151E-01 0.620E-01 0.799E-02   -.961E-05 -.562E-04 -.254E-04
   0.785E-01 0.688E+02 0.181E+00   -.889E-01 -.687E+02 -.221E+00   0.100E-01 -.722E-01 0.419E-02   -.760E-04 0.298E-03 -.268E-04
   0.107E+00 -.566E+02 -.267E+01   -.109E+00 0.565E+02 0.265E+01   0.639E-02 0.630E-01 -.117E-01   -.383E-04 -.901E-04 0.655E-05
   0.969E-01 0.689E+02 0.983E+00   -.110E+00 -.688E+02 -.982E+00   0.968E-02 -.393E-01 0.311E-01   -.938E-04 0.386E-03 0.639E-04
   0.741E-02 0.278E+02 -.986E+00   -.816E-02 -.277E+02 0.947E+00   0.259E-02 -.561E-01 0.784E-01   -.265E-04 0.935E-04 0.431E-04
   0.118E-01 -.159E+02 -.185E+01   -.123E-01 0.158E+02 0.189E+01   0.164E-02 0.614E-01 -.732E-01   -.167E-04 -.208E-04 0.637E-04
   0.156E-01 0.277E+02 -.413E-01   -.155E-01 -.277E+02 0.805E-01   0.155E-02 -.495E-01 -.757E-01   -.621E-05 0.680E-04 -.154E-04
   0.123E-01 -.153E+02 -.209E+01   -.126E-01 0.152E+02 0.205E+01   0.151E-02 0.557E-01 0.790E-01   -.143E-04 0.219E-04 0.598E-04
   0.301E+01 -.160E+03 -.603E+02   -.301E+01 0.159E+03 0.615E+02   -.208E-02 0.141E+01 -.129E+01   -.472E-04 0.216E-03 -.258E-03
   0.291E+01 0.164E+03 0.437E+02   -.291E+01 -.162E+03 -.450E+02   -.226E-02 -.138E+01 0.129E+01   -.290E-03 -.176E-03 0.273E-04
   0.323E+01 -.162E+03 0.503E+02   -.319E+01 0.161E+03 -.516E+02   -.228E-01 0.144E+01 0.132E+01   0.201E-03 0.939E-04 -.353E-03
   0.330E+01 0.159E+03 -.611E+02   -.326E+01 -.157E+03 0.624E+02   -.361E-01 -.144E+01 -.129E+01   0.110E-03 -.362E-03 0.424E-03
   0.340E+00 0.112E+03 -.319E+00   -.309E+00 -.112E+03 -.224E+00   -.274E-01 0.330E+00 0.525E+00   -.233E-03 -.140E-03 0.373E-03
   0.433E+00 -.996E+02 -.846E+01   -.400E+00 0.999E+02 0.902E+01   -.363E-01 -.314E+00 -.539E+00   -.119E-03 -.221E-03 -.178E-03
   0.327E+00 0.113E+03 -.207E+01   -.311E+00 -.113E+03 0.263E+01   -.158E-01 0.320E+00 -.543E+00   -.114E-03 -.354E-04 0.143E-03
   0.372E+00 -.955E+02 -.524E+01   -.363E+00 0.958E+02 0.467E+01   -.170E-01 -.345E+00 0.551E+00   -.522E-04 -.290E-03 -.461E-04
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 -----------------------------------------------------------------------------------------------
   0.459E+03 -.619E+00 -.145E+01   -.213E-12 -.342E-11 0.412E-12   -.459E+03 0.766E+00 0.157E+01   0.353E-01 -.106E-01 -.685E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.001463      0.000004      0.026822
      0.00000     12.39458      3.05075         0.000735      0.013324     -0.028273
      1.93346     10.46111      5.78509         0.001178     -0.011880     -0.033693
      1.93346     12.39458      1.68358         0.001574      0.016766      0.031083
      0.03244     18.24242      4.40707        -0.000079     -0.007445     -0.001359
      0.03137      4.61412      3.06729         0.002762     -0.014508      0.007008
      1.96529     18.24409      5.79468        -0.007450     -0.000982      0.018224
      1.96232      4.60737      1.67419        -0.004646      0.002407     -0.010574
      0.00552      6.59352      4.40297        -0.002073     -0.003405      0.011738
      0.00354     16.26496      3.06490        -0.006683     -0.000485     -0.012390
      1.93681      6.58982      5.79624         0.009241      0.008827      0.006958
      1.93588     16.26637      1.67095         0.000581     -0.010784      0.002912
      0.00000     14.32804      4.41792         0.001775     -0.032983      0.043334
      0.00000      8.52765      3.05075         0.004026      0.069957     -0.057759
      1.93346     14.32804      5.78509         0.002990     -0.032215     -0.041210
      1.93346      8.52765      1.68358         0.003741      0.035358      0.040061
      0.00000     10.46111      9.88659         0.000249     -0.013778      0.029217
      0.00000     12.39458      8.51942         0.001708      0.013163     -0.027543
      1.93346     10.46111     11.25376         0.002142     -0.016558     -0.027968
      1.93346     12.39458      7.15225         0.000941      0.016303      0.030811
      0.02943     18.23954      9.87861        -0.004356      0.000006      0.000477
      0.03540      4.61304      8.52591         0.005057      0.013043      0.000502
      1.96119     18.24088     11.26717         0.002590     -0.001972      0.002642
      1.97005      4.61374      7.14152        -0.004157     -0.000078     -0.009532
      0.00601      6.58853      9.87174        -0.004203      0.005194     -0.001664
      0.00466     16.26543      8.53241        -0.006247     -0.012882     -0.003315
      1.93764      6.58817     11.26555         0.000898      0.009400      0.009858
      1.93731     16.26690      7.13889        -0.008798     -0.013091      0.000621
      0.00000     14.32804      9.88659         0.002604     -0.035514      0.044203
      0.00000      8.52765      8.51942         0.005836      0.027957     -0.042319
      1.93346     14.32804     11.25376         0.002530     -0.038060     -0.036813
      1.93346      8.52765      7.15225         0.003587      0.040111      0.035565
      0.00000     10.46111     15.35526         0.001215     -0.012901      0.038372
      0.00000     12.39458     13.98809         0.000889      0.016668     -0.033284
      1.93346     10.46111      0.31642         0.000867     -0.006824     -0.039376
      1.93346     12.39458     12.62092         0.001326      0.013052      0.037243
      0.03504     18.24164     15.34879        -0.008967     -0.010193     -0.010907
      0.03593      4.61432     13.99428        -0.007405     -0.002141      0.011875
      1.96914     18.24328      0.32796        -0.002064     -0.006407      0.002571
      1.96984      4.61047     12.60835         0.001480     -0.005440     -0.015117
      0.00734      6.58803     15.34539        -0.005758      0.010292     -0.016021
      0.00653     16.26600     14.00234        -0.001553     -0.009610      0.008836
      1.93901      6.58650      0.33273        -0.003776      0.019060      0.005948
      1.93907     16.26461     12.61002        -0.012111     -0.012290     -0.008448
      0.00000     14.32804     15.35526         0.003931     -0.036051      0.056806
      0.00000      8.52765     13.98809         0.005203      0.021135     -0.030557
      1.93346     14.32804      0.31642         0.000596     -0.024034     -0.050530
      1.93346      8.52765     12.62092         0.000252      0.015736      0.048667
      3.86693     10.46111      4.41792         0.002256     -0.004235      0.035466
      3.86693     12.39458      3.05075         0.001453      0.015259     -0.035642
      5.80039     10.46111      5.78509         0.002049     -0.008638     -0.028962
      5.80039     12.39458      1.68358         0.001666      0.015497      0.028947
      3.89948     18.24773      4.40924         0.001108     -0.001502      0.007076
      3.89660      4.60415      3.05759         0.008473      0.002743     -0.006796
      5.83189     18.23914      5.79545         0.009038      0.006074      0.008365
      5.83398      4.61148      1.67601         0.001396     -0.008215     -0.008696
      3.86838      6.58372      4.40194         0.001625      0.026464     -0.007523
      3.86906     16.27022      3.06354        -0.003464     -0.028957      0.004526
      5.80361      6.59448      5.79084        -0.003170      0.003638      0.020520
      5.80375     16.26515      1.67311        -0.011158     -0.011725     -0.005600
      3.86693     14.32804      4.41792        -0.000672      0.001864      0.031407
      3.86693      8.52765      3.05075        -0.002873      0.014159     -0.041376
      5.80039     14.32804      5.78509        -0.002089     -0.033575     -0.039217
      5.80039      8.52765      1.68358         0.002378      0.031853      0.038208
      3.86693     10.46111      9.88659         0.001698     -0.014579      0.031343
      3.86693     12.39458      8.51942         0.002419      0.014323     -0.029788
      5.80039     10.46111     11.25376         0.001317     -0.013422     -0.024243
      5.80039     12.39458      7.15225         0.001180      0.015429      0.027844
      3.89592     18.24201      9.88428        -0.003656      0.005671     -0.003456
      3.90103      4.61198      8.53024         0.004281      0.005520      0.000396
      5.83145     18.23892     11.26692         0.005837     -0.000945      0.009037
      5.83247      4.62427      7.14300         0.002822     -0.020246     -0.022065
      3.87090      6.58797      9.87450        -0.001150      0.012225     -0.013094
      3.86880     16.26878      8.53362         0.001874     -0.018711      0.006256
      5.80586      6.59241     11.26242         0.000278     -0.001937      0.016192
      5.80336     16.26441      7.14236        -0.003891     -0.002371     -0.006565
      3.86693     14.32804      9.88659        -0.002684     -0.020020      0.039267
      3.86693      8.52765      8.51942        -0.000296      0.016609     -0.035734
      5.80039     14.32804     11.25376         0.004077     -0.031621     -0.033187
      5.80039      8.52765      7.15225        -0.003677      0.048724      0.031628
      3.86693     10.46111     15.35526         0.001994     -0.012872      0.038224
      3.86693     12.39458     13.98809         0.001354      0.016722     -0.033223
      5.80039     10.46111      0.31642         0.001816     -0.005005     -0.037141
      5.80039     12.39458     12.62092         0.001388      0.012362      0.035025
      3.90034     18.24196     15.34479        -0.001667     -0.001698     -0.012104
      3.90303      4.61370     13.99509        -0.001844      0.001488      0.008829
      5.83331     18.23829      0.32535         0.009518      0.013108      0.014332
      5.83693      4.61800     12.60786        -0.000202     -0.003854     -0.010360
      3.87184      6.58795     15.34597         0.003610      0.007876     -0.018220
      3.87220     16.26553     14.00044        -0.004146     -0.010152      0.017897
      5.80637      6.58811      0.32998         0.000794      0.007712      0.013349
      5.80690     16.26382     12.61253        -0.008278     -0.004852     -0.014612
      3.86693     14.32804     15.35526         0.000505     -0.032672      0.052962
      3.86693      8.52765     13.98809        -0.000278      0.018410     -0.028194
      5.80039     14.32804      0.31642        -0.001134     -0.023352     -0.047516
      5.80039      8.52765     12.62092         0.003224      0.028904      0.050446
      7.36448     24.92415      8.60219        -0.023078      0.033705      0.048385
      0.11100      3.32988      4.16713         0.008792     -0.010014     -0.027141
      2.04206      3.31477      0.58511         0.000870     -0.018268     -0.005971
      0.11800      3.31190      9.60445        -0.009905     -0.010567      0.021276
      2.05464      3.31556      6.05963         0.003863     -0.018016      0.005277
      0.11363      3.30935     15.07033         0.012993      0.001772      0.001676
      2.05236      3.30975     11.52747         0.011676     -0.002041      0.012472
      3.97990      3.29762      4.13043         0.010091      0.015696      0.019349
      5.92205      3.31393      0.59147        -0.000411     -0.005772      0.004261
      3.98680      3.30546      9.60334         0.011540      0.007003      0.000035
      5.91219      3.32620      6.05718         0.013184     -0.007790      0.009072
      3.98577      3.31101     15.07364         0.007812     -0.001138     -0.000989
      5.92187      3.31905     11.52493         0.014051     -0.005310      0.006960
      0.11380     19.53544      3.31871         0.004068      0.020764     -0.002942
      2.04330     19.53960      6.87974         0.013591      0.023295      0.001390
      0.10669     19.54205      8.80066         0.010185      0.005314     -0.005972
      2.04182     19.54043     12.34840         0.008043      0.004979      0.008809
      0.11296     19.54287     14.26907        -0.002359      0.014934     -0.017543
      2.05378     19.54247      1.40859         0.001664      0.019469      0.004586
      3.98408     19.55564      3.33823         0.004178     -0.011281     -0.024129
      5.91253     19.53722      6.88100         0.003176      0.017810     -0.006459
      3.97834     19.54941      8.81188        -0.000066     -0.005010     -0.024005
      5.91706     19.54273     12.34417         0.002491      0.008585      0.002267
      3.98058     19.54207     14.26322        -0.004828      0.000624     -0.006559
      5.91748     19.54009      1.40550         0.002255      0.007541      0.002332
      7.09127      3.27091      4.82926        -0.008568     -0.022960     -0.027318
      1.28847      3.24678     -0.07373         0.005122     -0.010353      0.016517
      7.10038      3.24491     10.26558        -0.001198     -0.008512     -0.018041
      1.29526      3.24378      5.40798        -0.004656     -0.003317     -0.004590
      7.09539      3.23988     15.72940        -0.010850     -0.006402     -0.005443
      1.29808      3.23648     10.87190        -0.008375     -0.001173      0.000372
      3.22655      3.22748      4.78807        -0.000343     -0.008052      0.003536
      5.16679      3.24198     -0.06309        -0.018255     -0.012957     -0.002648
      3.23264      3.22856     10.25872        -0.006872      0.000223     -0.000923
      5.16024      3.25106      5.39879        -0.025270     -0.014388      0.007303
      3.22728      3.23555     15.72375        -0.002322     -0.004150      0.007757
      5.16871      3.24415     10.86809        -0.021615     -0.006284      0.004284
      7.09542     19.60269      2.65802        -0.005579      0.008262      0.019580
      1.28545     19.61579      7.53082         0.001345      0.003076     -0.000858
      7.08933     19.60648      8.13935        -0.012501      0.010466      0.012874
      1.28763     19.61237     13.00545        -0.000505      0.004830     -0.010770
      7.09244     19.61489     13.61228         0.000412     -0.000805      0.013322
      1.29743     19.61675      2.06257        -0.004822     -0.002985     -0.004039
      3.23047     19.62793      2.68148         0.002363      0.002960      0.002210
      5.15626     19.61072      7.53425        -0.013228      0.004823     -0.000357
      3.22005     19.62648      8.16174         0.008440      0.003745     -0.003951
      5.16138     19.61778     12.99840        -0.011074      0.002973     -0.002779
      3.22306     19.61347     13.60977         0.006449      0.005010      0.006830
      5.16499     19.61851      2.06227        -0.016569      0.000415     -0.008874
      6.87559     26.99921     10.47672         0.010102      0.024725     -0.042189
      5.42330     26.27262     11.21919        -0.030296      0.014349     -0.024668
      7.01929     26.04660     11.97600         0.007220      0.009366      0.012602
      6.85417     23.62165     11.88781         0.003269     -0.013065      0.008375
      5.24618     23.66726     11.12304        -0.024176     -0.011539     -0.027377
      6.59277     22.80787     10.32413         0.004637     -0.024283     -0.040282
      6.54492     27.14559      7.03607        -0.004720     -0.013089      0.026015
      6.31869     26.32352      5.47003        -0.008699      0.004511      0.027300
      4.94597     26.47752      6.59686        -0.001175      0.007162      0.025379
      4.77440     23.85319      6.50335        -0.004097     -0.005823      0.023320
      6.15952     23.91051      5.38224        -0.012815     -0.005511      0.030892
      6.27186     22.95387      6.88207        -0.006673      0.018380      0.022353
      0.48976     26.14631      8.57195         0.016005      0.001211     -0.006314
      0.30708     23.59950      8.48000         0.033659     -0.030166     -0.008778
      6.72771     24.91088     10.21764         0.022632     -0.012216     -0.035446
      6.43037     25.04198      7.14573         0.025758     -0.004932      0.029150
      6.49678     26.11200     11.00211         0.002520     -0.060874     -0.038584
      6.33298     23.69776     10.91371         0.004855      0.062703     -0.016740
      6.03866     26.30301      6.54224         0.001275      0.016089     -0.012097
      5.88066     23.88965      6.45499        -0.003421     -0.030457     -0.021274
 -----------------------------------------------------------------------------------
    total drift:                               -0.030275      0.136811      0.114423


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7717711681 eV

  energy  without entropy=     -902.8621173188  energy(sigma->0) =     -902.80188655
 
 d Force = 0.1505146E-02[ 0.116E-02, 0.185E-02]  d Energy = 0.1496342E-02 0.880E-05
 d Force = 0.1203583E+01[ 0.121E+01, 0.120E+01]  d Ewald  = 0.1203581E+01 0.190E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001496  1 .order   -0.001505   -0.001851   -0.001160
  (g-gl).g = 0.635E-02      g.g   = 0.626E-02  gl.gl    = 0.447E-02
 g(Force)  = 0.626E-02   g(Stress)= 0.000E+00 ortho     = 0.563E-04
 gamma     =   1.42215
 trial     =   0.29202
 opt step  =   0.78190  (harmonic =   0.78190) maximal distance =0.01271512
 next E    =  -902.772753   (d E  =  -0.00248)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  127(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1400631E-03  (-0.5781335E-01)
 number of electron     595.9999867 magnetization 
 augmentation part       -4.7224152 magnetization 

  free energy =  -0.902771628383E+03  energy without entropy=  -0.902862721039E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  127(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1140747E-02  (-0.1338256E-02)
 number of electron     595.9999867 magnetization 
 augmentation part       -4.7215302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0866
  1.0866

  free energy =  -0.902772769130E+03  energy without entropy=  -0.902862866013E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  127(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.4657509E-04  (-0.4005721E-04)
 number of electron     595.9999867 magnetization 
 augmentation part       -4.7214916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4198
  0.9659  1.8738

  free energy =  -0.902772722555E+03  energy without entropy=  -0.902864162662E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  127(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.8826950E-04  (-0.3172997E-04)
 number of electron     595.9999867 magnetization 
 augmentation part       -4.7239508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2198
  2.2763  1.0010  0.3822

  free energy =  -0.902772810825E+03  energy without entropy=  -0.902860085492E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  127(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.9959813E-04  (-0.1865203E-04)
 number of electron     595.9999867 magnetization 
 augmentation part       -4.7221522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1665
  2.4335  0.9462  0.9462  0.3401

  free energy =  -0.902772711227E+03  energy without entropy=  -0.902863757078E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  127(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.3937093E-05  (-0.3665080E-05)
 number of electron     595.9999867 magnetization 
 augmentation part       -4.7221522 magnetization 

  free energy =  -0.902772715164E+03  energy without entropy=  -0.902863287267E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6448       2 -87.6459       3 -87.6451       4 -87.6467       5 -88.0233
       6 -88.0246       7 -88.0186       8 -88.0267       9 -87.6277      10 -87.6279
      11 -87.6312      12 -87.6301      13 -87.6535      14 -87.6511      15 -87.6534
      16 -87.6538      17 -87.6480      18 -87.6464      19 -87.6472      20 -87.6456
      21 -88.0183      22 -88.0245      23 -88.0196      24 -88.0211      25 -87.6305
      26 -87.6297      27 -87.6301      28 -87.6285      29 -87.6547      30 -87.6569
      31 -87.6539      32 -87.6543      33 -87.6457      34 -87.6461      35 -87.6461
      36 -87.6458      37 -88.0244      38 -88.0247      39 -88.0240      40 -88.0262
      41 -87.6342      42 -87.6299      43 -87.6315      44 -87.6282      45 -87.6543
      46 -87.6569      47 -87.6543      48 -87.6561      49 -87.6484      50 -87.6485
      51 -87.6440      52 -87.6460      53 -88.0255      54 -88.0274      55 -88.0277
      56 -88.0265      57 -87.6370      58 -87.6344      59 -87.6323      60 -87.6303
      61 -87.6575      62 -87.6580      63 -87.6544      64 -87.6553      65 -87.6476
      66 -87.6470      67 -87.6464      68 -87.6446      69 -88.0201      70 -88.0278
      71 -88.0187      72 -88.0263      73 -87.6308      74 -87.6316      75 -87.6293
      76 -87.6311      77 -87.6559      78 -87.6567      79 -87.6554      80 -87.6547
      81 -87.6458      82 -87.6457      83 -87.6460      84 -87.6453      85 -88.0259
      86 -88.0262      87 -88.0258      88 -88.0230      89 -87.6343      90 -87.6297
      91 -87.6326      92 -87.6293      93 -87.6537      94 -87.6572      95 -87.6546
      96 -87.6561      97 -86.2208      98 -74.8046      99 -74.8166     100 -74.8263
     101 -74.8058     102 -74.8266     103 -74.8295     104 -74.8274     105 -74.8308
     106 -74.8360     107 -74.8410     108 -74.8271     109 -74.8309     110 -74.8177
     111 -74.8040     112 -74.8087     113 -74.8170     114 -74.8284     115 -74.8226
     116 -74.8275     117 -74.8382     118 -74.8199     119 -74.8255     120 -74.8226
     121 -74.8402     122 -38.1528     123 -38.1928     124 -38.2095     125 -38.1771
     126 -38.2080     127 -38.2142     128 -38.2166     129 -38.2101     130 -38.2181
     131 -38.2225     132 -38.2205     133 -38.2068     134 -38.1888     135 -38.1971
     136 -38.1904     137 -38.1951     138 -38.2130     139 -38.2036     140 -38.2207
     141 -38.2247     142 -38.2229     143 -38.2032     144 -38.2018     145 -38.2294
     146 -34.9822     147 -34.6933     148 -34.7479     149 -34.7487     150 -34.6848
     151 -34.9561     152 -34.9613     153 -34.7493     154 -34.6720     155 -34.6741
     156 -34.7478     157 -34.9483     158 -33.4279     159 -33.4447     160 -66.0310
     161 -66.0327     162 -52.0997     163 -52.0912     164 -52.0901     165 -52.0842
 
 
 
 E-fermi :   2.2491     XC(G=0):  -6.8077     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5133      2.00000
      2     -19.5081      2.00000
      3     -19.4852      2.00000
      4     -19.4814      2.00000
      5     -19.4809      2.00000
      6     -19.4732      2.00000
      7     -19.0279      2.00000
      8     -19.0271      2.00000
      9     -19.0229      2.00000
     10     -19.0226      2.00000
     11     -19.0215      2.00000
     12     -19.0209      2.00000
     13     -19.0173      2.00000
     14     -19.0167      2.00000
     15     -19.0151      2.00000
     16     -19.0137      2.00000
     17     -19.0114      2.00000
     18     -19.0108      2.00000
     19     -18.6096      2.00000
     20     -18.6068      2.00000
     21     -18.6028      2.00000
     22     -18.5989      2.00000
     23     -18.5639      2.00000
     24     -18.5609      2.00000
     25     -15.4183      2.00000
     26     -15.2026      2.00000
     27     -10.4929      2.00000
     28     -10.4419      2.00000
     29     -10.2444      2.00000
     30      -9.9144      2.00000
     31      -9.7750      2.00000
     32      -9.7742      2.00000
     33      -9.4648      2.00000
     34      -9.4640      2.00000
     35      -9.4492      2.00000
     36      -9.0441      2.00000
     37      -9.0437      2.00000
     38      -8.9325      2.00000
     39      -8.7564      2.00000
     40      -8.6237      2.00000
     41      -8.6218      2.00000
     42      -8.4048      2.00000
     43      -8.4036      2.00000
     44      -8.3609      2.00000
     45      -8.2941      2.00000
     46      -8.2907      2.00000
     47      -8.2681      2.00000
     48      -8.2674      2.00000
     49      -8.1306      2.00000
     50      -8.1301      2.00000
     51      -8.1285      2.00000
     52      -8.1283      2.00000
     53      -8.1212      2.00000
     54      -8.1148      2.00000
     55      -8.1142      2.00000
     56      -8.0517      2.00000
     57      -8.0486      2.00000
     58      -8.0350      2.00000
     59      -8.0331      2.00000
     60      -8.0306      2.00000
     61      -8.0291      2.00000
     62      -8.0285      2.00000
     63      -8.0270      2.00000
     64      -7.8204      2.00000
     65      -7.8189      2.00000
     66      -7.8180      2.00000
     67      -7.8167      2.00000
     68      -7.7952      2.00000
     69      -7.7913      2.00000
     70      -7.6908      2.00000
     71      -7.4411      2.00000
     72      -7.4388      2.00000
     73      -7.4040      2.00000
     74      -7.4036      2.00000
     75      -7.4034      2.00000
     76      -7.4028      2.00000
     77      -7.2091      2.00000
     78      -7.2029      2.00000
     79      -7.1991      2.00000
     80      -7.1915      2.00000
     81      -7.0016      2.00000
     82      -6.9987      2.00000
     83      -6.9821      2.00000
     84      -6.8889      2.00000
     85      -6.8883      2.00000
     86      -6.7858      2.00000
     87      -6.7850      2.00000
     88      -6.7845      2.00000
     89      -6.7833      2.00000
     90      -6.4516      2.00000
     91      -6.1930      2.00000
     92      -6.1904      2.00000
     93      -6.1637      2.00000
     94      -6.1586      2.00000
     95      -6.1321      2.00000
     96      -6.1007      2.00000
     97      -6.0955      2.00000
     98      -6.0556      2.00000
     99      -6.0550      2.00000
    100      -6.0545      2.00000
    101      -6.0523      2.00000
    102      -6.0366      2.00000
    103      -5.6920      2.00000
    104      -5.4812      2.00000
    105      -5.4781      2.00000
    106      -5.4382      2.00000
    107      -5.4311      2.00000
    108      -5.3900      2.00000
    109      -5.3893      2.00000
    110      -5.3887      2.00000
    111      -5.3874      2.00000
    112      -5.1231      2.00000
    113      -5.1229      2.00000
    114      -5.1228      2.00000
    115      -5.1227      2.00000
    116      -5.0876      2.00000
    117      -5.0187      2.00000
    118      -5.0178      2.00000
    119      -4.8642      2.00000
    120      -4.8621      2.00000
    121      -4.8608      2.00000
    122      -4.8588      2.00000
    123      -4.6902      2.00000
    124      -4.6897      2.00000
    125      -4.6883      2.00000
    126      -4.6855      2.00000
    127      -4.6724      2.00000
    128      -4.6611      2.00000
    129      -4.6599      2.00000
    130      -4.6594      2.00000
    131      -4.6567      2.00000
    132      -4.5143      2.00000
    133      -4.3932      2.00000
    134      -4.3922      2.00000
    135      -4.3523      2.00000
    136      -4.3507      2.00000
    137      -4.2563      2.00000
    138      -4.1541      2.00000
    139      -4.1508      2.00000
    140      -4.0867      2.00000
    141      -4.0864      2.00000
    142      -4.0613      2.00000
    143      -4.0087      2.00000
    144      -3.9750      2.00000
    145      -3.8844      2.00000
    146      -3.7410      2.00000
    147      -3.7399      2.00000
    148      -3.5986      2.00000
    149      -3.5981      2.00000
    150      -3.4167      2.00000
    151      -3.4128      2.00000
    152      -3.4047      2.00000
    153      -3.4009      2.00000
    154      -3.3981      2.00000
    155      -3.3973      2.00000
    156      -3.3953      2.00000
    157      -3.3682      2.00000
    158      -3.3582      2.00000
    159      -3.3550      2.00000
    160      -3.3546      2.00000
    161      -3.3516      2.00000
    162      -3.3346      2.00000
    163      -3.0976      2.00000
    164      -3.0938      2.00000
    165      -3.0153      2.00000
    166      -2.9237      2.00000
    167      -2.9226      2.00000
    168      -2.8500      2.00000
    169      -2.8474      2.00000
    170      -2.8446      2.00000
    171      -2.8422      2.00000
    172      -2.6779      2.00000
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    370       5.1341     -0.00000
    371       5.1525     -0.00000
    372       5.1565     -0.00000
    373       5.3208     -0.00000
    374       5.3245     -0.00000
    375       5.3568     -0.00000
    376       5.3581     -0.00000
    377       5.3596     -0.00000
    378       5.3600     -0.00000
    379       5.4170     -0.00000
    380       5.4178     -0.00000
    381       5.4198     -0.00000
    382       5.4208     -0.00000
    383       5.6472     -0.00000
    384       5.6488     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.863  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000  -0.000   0.000   4.255  -0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000  -0.000   0.000   7.933  -0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.001  -0.003  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23698.13323-33796.49482 24128.67465    49.82012   -48.06675   102.72853
  Hartree 30569.55659-24621.36929 29871.37386    32.61833   -46.44368    72.48976
  E(xc)   -2174.01678 -2177.32395 -2170.91949     0.06087     0.03056     0.07020
  Local  -61694.41849 50909.55962-61334.93767   -80.52878    95.59546  -172.95628
  n-local  2965.01945  2971.77252  2982.83275     0.55155     0.02879     0.89236
  augment  -398.05665  -385.34903  -397.83998    -0.06928    -0.03644    -0.10127
  Kinetic  6766.09269  6817.31111  6607.87713    -2.34689    -1.18766    -3.09249
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.3389520    -19.5428402    -50.5877265      0.1059222     -0.0797100      0.0307982
  in kB       -2.3681796     -8.6685468    -22.4390146      0.0469835     -0.0353567      0.0136611
  external PRESSURE =     -11.1585803 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.138E-01 0.273E+02 0.171E+01   0.128E-01 -.273E+02 -.175E+01   0.241E-02 -.406E-01 0.712E-01   0.703E-04 0.208E-03 -.125E-03
   -.127E-01 -.162E+02 0.173E+01   0.112E-01 0.162E+02 -.168E+01   0.199E-02 0.605E-01 -.704E-01   0.316E-04 0.799E-04 0.306E-05
   -.406E-01 0.273E+02 0.158E+01   0.377E-01 -.272E+02 -.153E+01   0.389E-02 -.506E-01 -.774E-01   -.891E-07 0.310E-03 -.958E-04
   -.283E-01 -.166E+02 0.832E+00   0.274E-01 0.165E+02 -.872E+00   0.219E-02 0.566E-01 0.719E-01   -.335E-04 -.843E-04 0.203E-04
   0.166E+01 -.150E+03 -.374E+02   -.161E+01 0.148E+03 0.386E+02   -.495E-01 0.141E+01 -.125E+01   0.320E-03 0.168E-03 0.477E-03
   0.221E+01 0.166E+03 0.612E+02   -.221E+01 -.164E+03 -.624E+02   -.243E-02 -.147E+01 0.123E+01   0.561E-03 -.138E-02 -.943E-04
   0.182E+01 -.143E+03 0.655E+02   -.182E+01 0.142E+03 -.667E+02   -.216E-01 0.136E+01 0.125E+01   0.128E-03 -.138E-02 0.507E-04
   0.272E+01 0.169E+03 -.482E+02   -.267E+01 -.167E+03 0.495E+02   -.711E-01 -.140E+01 -.125E+01   0.388E-03 -.111E-02 -.121E-02
   0.732E-01 0.108E+03 0.648E+01   -.536E-01 -.108E+03 -.708E+01   -.239E-01 0.305E+00 0.632E+00   0.209E-03 0.537E-03 -.754E-03
   0.797E-01 -.100E+03 0.377E+01   -.574E-01 0.101E+03 -.319E+01   -.236E-01 -.294E+00 -.596E+00   -.442E-04 -.175E-02 0.121E-03
   -.834E-02 0.106E+03 0.180E+01   0.357E-01 -.107E+03 -.124E+01   -.262E-01 0.342E+00 -.553E+00   0.506E-03 0.467E-04 -.308E-03
   0.110E+00 -.103E+03 0.474E+01   -.808E-01 0.103E+03 -.529E+01   -.307E-01 -.329E+00 0.567E+00   -.216E-03 -.102E-02 -.129E-03
   -.359E-01 -.587E+02 0.327E+01   0.304E-01 0.587E+02 -.326E+01   0.636E-02 0.206E-01 0.448E-01   -.134E-06 -.141E-03 -.265E-03
   0.202E-01 0.710E+02 0.247E+01   -.244E-01 -.710E+02 -.247E+01   0.873E-02 0.275E-01 -.632E-01   0.807E-04 0.198E-03 -.103E-03
   -.458E-01 -.573E+02 0.342E+01   0.436E-01 0.573E+02 -.344E+01   0.527E-02 0.405E-01 -.233E-01   0.167E-03 -.763E-04 0.804E-05
   -.283E-01 0.719E+02 0.110E+01   0.271E-01 -.718E+02 -.106E+01   0.483E-02 -.466E-01 0.141E-02   -.355E-04 0.209E-03 -.396E-04
   -.186E-01 0.273E+02 -.834E+00   0.168E-01 -.273E+02 0.798E+00   0.190E-02 -.630E-01 0.660E-01   0.613E-04 0.244E-03 0.127E-04
   -.205E-01 -.144E+02 0.213E+00   0.202E-01 0.143E+02 -.177E+00   0.184E-02 0.546E-01 -.636E-01   0.544E-04 -.716E-04 -.112E-03
   -.923E-02 0.275E+02 -.144E+01   0.109E-01 -.274E+02 0.148E+01   0.355E-03 -.611E-01 -.682E-01   0.200E-04 0.209E-03 0.295E-04
   -.252E-01 -.147E+02 0.114E+01   0.231E-01 0.146E+02 -.119E+01   0.266E-02 0.586E-01 0.773E-01   0.683E-04 0.820E-04 -.116E-03
   0.247E+00 -.132E+03 -.578E+02   -.263E+00 0.131E+03 0.591E+02   0.969E-02 0.137E+01 -.124E+01   -.355E-04 0.560E-03 -.113E-02
   0.197E+01 0.150E+03 0.519E+02   -.193E+01 -.149E+03 -.532E+02   -.384E-01 -.138E+01 0.127E+01   -.216E-03 -.194E-03 -.169E-03
   0.174E+01 -.141E+03 0.399E+02   -.171E+01 0.139E+03 -.412E+02   -.344E-01 0.140E+01 0.127E+01   0.340E-03 -.799E-03 -.287E-04
   0.219E+01 0.153E+03 -.474E+02   -.219E+01 -.151E+03 0.487E+02   -.139E-01 -.135E+01 -.125E+01   -.158E-03 0.100E-02 0.165E-03
   0.375E-01 0.105E+03 -.189E+00   -.150E-01 -.105E+03 -.371E+00   -.268E-01 0.312E+00 0.562E+00   0.176E-03 0.455E-03 0.782E-04
   -.228E+00 -.894E+02 -.109E+01   0.245E+00 0.897E+02 0.165E+01   -.207E-01 -.339E+00 -.578E+00   0.650E-04 -.955E-04 -.842E-04
   0.188E+00 0.106E+03 -.591E+01   -.154E+00 -.107E+03 0.645E+01   -.349E-01 0.343E+00 -.538E+00   0.485E-04 0.188E-03 0.216E-03
   0.904E-02 -.914E+02 0.624E+01   0.171E-01 0.917E+02 -.681E+01   -.405E-01 -.331E+00 0.572E+00   0.565E-03 -.367E-03 -.149E-03
   -.560E-01 -.555E+02 -.161E+01   0.468E-01 0.555E+02 0.164E+01   0.109E-01 0.439E-01 0.207E-01   -.335E-04 -.420E-03 0.198E-03
   -.172E-02 0.687E+02 0.206E+00   0.377E-02 -.686E+02 -.226E+00   0.319E-02 -.407E-01 -.224E-01   0.832E-04 0.438E-03 0.128E-03
   -.146E-01 -.567E+02 -.265E+01   0.124E-01 0.566E+02 0.262E+01   0.436E-02 0.481E-01 -.126E-01   0.614E-04 -.246E-03 0.790E-04
   -.507E-01 0.690E+02 0.106E+01   0.444E-01 -.689E+02 -.104E+01   0.118E-01 -.493E-01 0.121E-01   0.214E-03 0.551E-03 -.126E-04
   -.402E-02 0.277E+02 -.973E+00   0.383E-02 -.277E+02 0.934E+00   0.121E-02 -.547E-01 0.784E-01   0.481E-04 0.186E-03 0.111E-03
   -.923E-02 -.159E+02 -.184E+01   0.858E-02 0.158E+02 0.188E+01   0.126E-02 0.636E-01 -.713E-01   0.319E-04 -.965E-04 0.770E-04
   -.152E-01 0.277E+02 -.369E-01   0.139E-01 -.277E+02 0.750E-01   0.225E-02 -.462E-01 -.767E-01   0.233E-04 0.156E-03 0.118E-04
   -.981E-02 -.153E+02 -.208E+01   0.101E-01 0.153E+02 0.204E+01   0.812E-03 0.496E-01 0.790E-01   0.179E-04 -.130E-04 0.115E-03
   0.202E+01 -.160E+03 -.604E+02   -.202E+01 0.158E+03 0.617E+02   -.155E-01 0.137E+01 -.130E+01   0.114E-03 0.698E-03 -.398E-03
   0.225E+01 0.163E+03 0.435E+02   -.224E+01 -.162E+03 -.448E+02   -.105E-01 -.137E+01 0.130E+01   0.468E-03 -.120E-02 0.618E-03
   0.246E+01 -.163E+03 0.506E+02   -.244E+01 0.161E+03 -.519E+02   -.474E-02 0.137E+01 0.125E+01   -.287E-03 0.228E-03 -.261E-03
   0.232E+01 0.160E+03 -.607E+02   -.231E+01 -.158E+03 0.620E+02   -.114E-01 -.142E+01 -.129E+01   0.281E-04 -.363E-03 0.563E-03
   0.250E+00 0.112E+03 -.240E+00   -.219E+00 -.112E+03 -.296E+00   -.409E-01 0.330E+00 0.515E+00   0.410E-03 -.667E-04 0.477E-03
   0.775E-01 -.995E+02 -.856E+01   -.503E-01 0.998E+02 0.912E+01   -.283E-01 -.301E+00 -.544E+00   0.182E-03 -.456E-03 -.182E-03
   0.740E-01 0.113E+03 -.217E+01   -.668E-01 -.113E+03 0.272E+01   -.110E-01 0.346E+00 -.537E+00   0.191E-03 -.508E-03 0.466E-04
   0.285E-01 -.960E+02 -.506E+01   -.172E-01 0.963E+02 0.449E+01   -.222E-01 -.353E+00 0.555E+00   0.149E-04 -.440E-03 0.101E-03
   0.203E-01 -.609E+02 -.232E+01   -.203E-01 0.608E+02 0.234E+01   0.331E-02 0.307E-01 0.404E-01   0.224E-04 -.394E-03 -.171E-04
   0.384E-01 0.714E+02 -.203E+01   -.374E-01 -.713E+02 0.200E+01   0.407E-02 -.808E-01 0.567E-02   0.157E-03 0.467E-03 0.173E-03
   -.521E-01 -.616E+02 -.231E+00   0.406E-01 0.615E+02 0.204E+00   0.130E-01 0.546E-01 -.251E-01   -.458E-04 -.441E-03 0.143E-03
   -.897E-02 0.706E+02 -.258E+01   -.231E-02 -.705E+02 0.262E+01   0.117E-01 -.730E-01 0.163E-01   -.248E-04 0.312E-03 0.855E-04
   0.145E-01 0.274E+02 0.173E+01   -.149E-01 -.274E+02 -.175E+01   0.260E-02 -.504E-01 0.601E-01   -.481E-04 0.319E-03 -.662E-04
   0.116E-01 -.163E+02 0.171E+01   -.123E-01 0.162E+02 -.168E+01   0.184E-02 0.596E-01 -.620E-01   -.400E-04 -.509E-04 -.172E-04
   0.400E-01 0.272E+02 0.159E+01   -.392E-01 -.272E+02 -.154E+01   0.116E-02 -.454E-01 -.795E-01   0.993E-05 0.327E-03 -.155E-03
   0.290E-01 -.165E+02 0.834E+00   -.287E-01 0.165E+02 -.876E+00   0.104E-02 0.566E-01 0.717E-01   0.258E-04 -.509E-04 0.408E-04
   0.400E+01 -.150E+03 -.366E+02   -.399E+01 0.148E+03 0.379E+02   -.141E-01 0.136E+01 -.130E+01   -.163E-03 -.114E-02 0.637E-03
   0.306E+01 0.165E+03 0.595E+02   -.305E+01 -.164E+03 -.608E+02   0.841E-02 -.134E+01 0.130E+01   -.245E-03 0.315E-03 -.284E-03
   0.319E+01 -.140E+03 0.659E+02   -.322E+01 0.139E+03 -.672E+02   0.462E-01 0.146E+01 0.133E+01   -.368E-04 0.349E-03 0.810E-03
   0.302E+01 0.168E+03 -.477E+02   -.303E+01 -.166E+03 0.489E+02   0.171E-01 -.139E+01 -.127E+01   -.133E-03 -.571E-03 -.227E-03
   0.399E+00 0.109E+03 0.679E+01   -.383E+00 -.109E+03 -.730E+01   -.222E-01 0.337E+00 0.505E+00   0.313E-04 -.514E-03 -.426E-03
   0.456E+00 -.101E+03 0.362E+01   -.431E+00 0.101E+03 -.310E+01   -.285E-01 -.336E+00 -.525E+00   0.330E-04 -.973E-03 0.639E-03
   0.538E+00 0.106E+03 0.209E+01   -.515E+00 -.106E+03 -.151E+01   -.153E-01 0.331E+00 -.557E+00   -.576E-03 0.192E-03 -.511E-03
   0.499E+00 -.103E+03 0.472E+01   -.472E+00 0.103E+03 -.528E+01   -.369E-01 -.327E+00 0.562E+00   0.130E-03 -.115E-02 -.962E-04
   0.606E-01 -.590E+02 0.348E+01   -.725E-01 0.589E+02 -.343E+01   0.109E-01 0.930E-01 -.176E-01   -.649E-04 -.729E-04 0.171E-03
   0.250E-01 0.714E+02 0.212E+01   -.419E-01 -.713E+02 -.218E+01   0.145E-01 -.849E-01 0.254E-01   0.698E-04 0.185E-03 -.303E-03
   0.880E-01 -.572E+02 0.348E+01   -.996E-01 0.571E+02 -.349E+01   0.902E-02 0.477E-01 -.256E-01   -.147E-03 -.181E-03 -.184E-03
   0.112E+00 0.719E+02 0.108E+01   -.121E+00 -.718E+02 -.105E+01   0.109E-01 -.475E-01 0.109E-01   -.980E-05 0.187E-03 0.261E-05
   0.183E-01 0.273E+02 -.826E+00   -.191E-01 -.273E+02 0.790E+00   0.260E-02 -.584E-01 0.678E-01   -.586E-04 0.273E-03 -.817E-04
   0.219E-01 -.144E+02 0.214E+00   -.211E-01 0.144E+02 -.180E+00   0.142E-02 0.582E-01 -.623E-01   -.626E-04 0.396E-04 -.657E-04
   0.109E-01 0.274E+02 -.144E+01   -.129E-01 -.274E+02 0.148E+01   0.318E-02 -.578E-01 -.687E-01   -.216E-04 0.307E-03 -.956E-05
   0.239E-01 -.146E+02 0.114E+01   -.249E-01 0.146E+02 -.119E+01   0.190E-02 0.617E-01 0.786E-01   -.697E-04 0.316E-04 -.446E-04
   0.481E+01 -.135E+03 -.572E+02   -.482E+01 0.133E+03 0.585E+02   -.894E-03 0.136E+01 -.130E+01   0.545E-04 -.140E-02 -.252E-04
   0.365E+01 0.151E+03 0.515E+02   -.364E+01 -.150E+03 -.528E+02   -.162E-02 -.141E+01 0.130E+01   0.714E-04 0.531E-03 -.203E-03
   0.396E+01 -.137E+03 0.387E+02   -.394E+01 0.135E+03 -.400E+02   -.955E-02 0.139E+01 0.131E+01   -.268E-03 -.108E-02 -.757E-03
   0.316E+01 0.151E+03 -.472E+02   -.315E+01 -.150E+03 0.485E+02   -.957E-03 -.145E+01 -.131E+01   0.335E-03 -.765E-03 -.163E-03
   0.480E+00 0.105E+03 -.140E+00   -.458E+00 -.105E+03 -.396E+00   -.254E-01 0.339E+00 0.522E+00   -.205E-03 0.270E-03 0.122E-03
   0.660E+00 -.901E+02 -.120E+01   -.645E+00 0.904E+02 0.175E+01   -.120E-01 -.335E+00 -.538E+00   -.179E-03 -.102E-03 -.196E-03
   0.358E+00 0.106E+03 -.579E+01   -.342E+00 -.106E+03 0.636E+01   -.135E-01 0.338E+00 -.557E+00   -.563E-05 0.320E-03 0.703E-04
   0.548E+00 -.905E+02 0.623E+01   -.520E+00 0.908E+02 -.680E+01   -.291E-01 -.310E+00 0.563E+00   -.517E-03 -.521E-03 0.752E-04
   0.691E-01 -.557E+02 -.152E+01   -.867E-01 0.556E+02 0.156E+01   0.149E-01 0.669E-01 0.385E-02   -.271E-04 -.184E-03 -.786E-04
   0.765E-01 0.688E+02 0.168E+00   -.873E-01 -.687E+02 -.208E+00   0.107E-01 -.757E-01 0.743E-02   -.121E-03 0.567E-03 -.837E-04
   0.105E+00 -.566E+02 -.267E+01   -.107E+00 0.565E+02 0.265E+01   0.603E-02 0.634E-01 -.967E-02   -.610E-04 -.239E-03 -.183E-04
   0.908E-01 0.689E+02 0.986E+00   -.106E+00 -.689E+02 -.982E+00   0.100E-01 -.448E-01 0.266E-01   -.131E-03 0.667E-03 0.703E-04
   0.584E-02 0.278E+02 -.979E+00   -.695E-02 -.277E+02 0.938E+00   0.292E-02 -.555E-01 0.800E-01   -.465E-04 0.192E-03 0.883E-04
   0.108E-01 -.159E+02 -.184E+01   -.111E-01 0.158E+02 0.188E+01   0.142E-02 0.606E-01 -.747E-01   -.337E-04 -.741E-04 0.141E-03
   0.161E-01 0.277E+02 -.364E-01   -.161E-01 -.277E+02 0.749E-01   0.185E-02 -.490E-01 -.752E-01   -.157E-04 0.154E-03 -.744E-05
   0.119E-01 -.153E+02 -.209E+01   -.127E-01 0.152E+02 0.204E+01   0.189E-02 0.544E-01 0.794E-01   -.218E-04 0.132E-05 0.125E-03
   0.304E+01 -.160E+03 -.603E+02   -.304E+01 0.159E+03 0.616E+02   -.395E-02 0.140E+01 -.128E+01   -.485E-04 0.308E-03 -.453E-03
   0.287E+01 0.164E+03 0.438E+02   -.286E+01 -.162E+03 -.450E+02   -.363E-02 -.136E+01 0.128E+01   -.431E-03 -.337E-03 0.142E-03
   0.327E+01 -.162E+03 0.503E+02   -.324E+01 0.161E+03 -.516E+02   -.219E-01 0.142E+01 0.130E+01   0.299E-03 0.115E-03 -.518E-03
   0.329E+01 0.159E+03 -.612E+02   -.325E+01 -.157E+03 0.624E+02   -.355E-01 -.141E+01 -.127E+01   0.156E-03 -.479E-03 0.736E-03
   0.293E+00 0.112E+03 -.257E+00   -.265E+00 -.112E+03 -.285E+00   -.238E-01 0.334E+00 0.513E+00   -.360E-03 -.676E-04 0.643E-03
   0.413E+00 -.996E+02 -.849E+01   -.383E+00 0.999E+02 0.905E+01   -.346E-01 -.312E+00 -.532E+00   -.184E-03 -.509E-03 -.267E-03
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 -----------------------------------------------------------------------------------------------
   0.460E+03 -.559E+00 -.151E+01   0.782E-13 -.382E-11 0.355E-12   -.460E+03 0.717E+00 0.161E+01   0.563E-01 -.218E-01 0.800E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.001542     -0.000175      0.026832
      0.00000     12.39458      3.05075         0.000590      0.012812     -0.027768
      1.93346     10.46111      5.78509         0.001093     -0.011699     -0.033301
      1.93346     12.39458      1.68358         0.001412      0.016598      0.030920
      0.03226     18.24258      4.40710         0.000705     -0.016058      0.004708
      0.03180      4.61394      3.06718        -0.002310     -0.012526      0.000376
      1.96557     18.24392      5.79564        -0.019651     -0.000900      0.008041
      1.96291      4.60790      1.67315        -0.014660      0.005147      0.005722
      0.00639      6.59397      4.40226        -0.004001     -0.013763      0.024013
      0.00279     16.26362      3.06519        -0.001218      0.018953     -0.019675
      1.93813      6.58977      5.79603         0.001823      0.009973      0.005997
      1.93563     16.26575      1.67088        -0.001242     -0.004571      0.011974
      0.00000     14.32804      4.41792         0.000933     -0.039870      0.048356
      0.00000      8.52765      3.05075         0.004660      0.074093     -0.061314
      1.93346     14.32804      5.78509         0.003295     -0.035959     -0.042829
      1.93346      8.52765      1.68358         0.003753      0.032584      0.038241
      0.00000     10.46111      9.88659         0.000278     -0.013463      0.029226
      0.00000     12.39458      8.51942         0.001654      0.013679     -0.027757
      1.93346     10.46111     11.25376         0.002171     -0.016656     -0.027816
      1.93346     12.39458      7.15225         0.000715      0.015956      0.030653
      0.02922     18.24018      9.87767        -0.005784     -0.003251      0.015201
      0.03542      4.61264      8.52591         0.003871      0.018731     -0.000326
      1.96085     18.24075     11.26766         0.002157     -0.003870     -0.007510
      1.97007      4.61353      7.14100        -0.008659      0.000158     -0.006157
      0.00606      6.58870      9.87165        -0.004110     -0.000234      0.001681
      0.00403     16.26608      8.53251        -0.003320     -0.019387     -0.010309
      1.93778      6.58812     11.26584        -0.000408      0.009706      0.004989
      1.93729     16.26619      7.13889        -0.013662     -0.004816      0.004931
      0.00000     14.32804      9.88659         0.001765     -0.032005      0.043374
      0.00000      8.52765      8.51942         0.005421      0.027701     -0.043605
      1.93346     14.32804     11.25376         0.002259     -0.036500     -0.036435
      1.93346      8.52765      7.15225         0.005755      0.038831      0.034537
      0.00000     10.46111     15.35526         0.001159     -0.012747      0.038475
      0.00000     12.39458     13.98809         0.000737      0.016294     -0.033028
      1.93346     10.46111      0.31642         0.001052     -0.007062     -0.039132
      1.93346     12.39458     12.62092         0.001195      0.013177      0.037247
      0.03503     18.24189     15.34807        -0.014752     -0.018103     -0.000320
      0.03612      4.61367     13.99499        -0.003512      0.006143     -0.001175
      1.96821     18.24335      0.32873         0.006444     -0.018883     -0.016972
      1.96980      4.61015     12.60788        -0.000160      0.008733      0.003071
      0.00769      6.58795     15.34561        -0.009613      0.009820     -0.021233
      0.00622     16.26570     14.00207        -0.000816     -0.005028      0.012605
      1.93925      6.58631      0.33214        -0.003539      0.027662      0.012044
      1.93871     16.26462     12.61037        -0.010743     -0.015745     -0.013636
      0.00000     14.32804     15.35526         0.003457     -0.036136      0.057420
      0.00000      8.52765     13.98809         0.005326      0.019967     -0.029704
      1.93346     14.32804      0.31642         0.001516     -0.026599     -0.052663
      1.93346      8.52765     12.62092         0.000504      0.015832      0.049736
      3.86693     10.46111      4.41792         0.002228     -0.004727      0.035923
      3.86693     12.39458      3.05075         0.001286      0.015326     -0.035921
      5.80039     10.46111      5.78509         0.002091     -0.008634     -0.029200
      5.80039     12.39458      1.68358         0.001549      0.015454      0.029088
      3.89923     18.24762      4.40945         0.000579     -0.000722      0.016369
      3.89639      4.60458      3.05762         0.014277     -0.001583     -0.020866
      5.83105     18.23975      5.79603         0.024381      0.008797      0.004057
      5.83350      4.61102      1.67550         0.013269      0.006887      0.012995
      3.86949      6.58236      4.40157        -0.005725      0.045721     -0.006164
      3.86889     16.27039      3.06449        -0.003963     -0.032793     -0.008454
      5.80372      6.59421      5.79057         0.007969      0.002513      0.021893
      5.80318     16.26479      1.67260        -0.009162     -0.006448      0.002435
      3.86693     14.32804      4.41792        -0.000923     -0.000147      0.033455
      3.86693      8.52765      3.05075        -0.002284      0.008369     -0.038551
      5.80039     14.32804      5.78509        -0.002686     -0.037974     -0.042191
      5.80039      8.52765      1.68358         0.002301      0.032543      0.039407
      3.86693     10.46111      9.88659         0.001794     -0.014757      0.031076
      3.86693     12.39458      8.51942         0.002244      0.014664     -0.029228
      5.80039     10.46111     11.25376         0.001224     -0.013690     -0.024421
      5.80039     12.39458      7.15225         0.000952      0.015393      0.028469
      3.89567     18.24138      9.88419        -0.005134      0.014116     -0.001608
      3.90085      4.61170      8.53001         0.007212      0.018229     -0.009527
      5.83111     18.23954     11.26656         0.013642     -0.009026      0.003113
      5.83262      4.62371      7.14291         0.004352     -0.017559     -0.020730
      3.87123      6.58765      9.87474        -0.003483      0.015148     -0.015338
      3.86862     16.26934      8.53326         0.002986     -0.031295      0.008403
      5.80604      6.59192     11.26311         0.002815     -0.002907      0.011234
      5.80290     16.26398      7.14177        -0.001062      0.008103      0.000695
      3.86693     14.32804      9.88659        -0.002640     -0.015900      0.036653
      3.86693      8.52765      8.51942        -0.000054      0.014845     -0.032844
      5.80039     14.32804     11.25376         0.003975     -0.030804     -0.032983
      5.80039      8.52765      7.15225        -0.004979      0.046327      0.030230
      3.86693     10.46111     15.35526         0.001857     -0.012738      0.037759
      3.86693     12.39458     13.98809         0.001209      0.016557     -0.032622
      5.80039     10.46111      0.31642         0.001963     -0.005267     -0.037285
      5.80039     12.39458     12.62092         0.001207      0.012704      0.035381
      3.89976     18.24204     15.34461        -0.000904     -0.012333      0.000847
      3.90298      4.61338     13.99527        -0.000787      0.012165     -0.001804
      5.83314     18.23851      0.32554         0.011858      0.002915     -0.001839
      5.83725      4.61694     12.60804        -0.001901      0.009381      0.003178
      3.87227      6.58782     15.34664         0.004269      0.009559     -0.029399
      3.87213     16.26528     13.99989        -0.004069     -0.006093      0.025132
      5.80684      6.58804      0.33032         0.000413      0.008266      0.011573
      5.80684     16.26418     12.61227        -0.008551     -0.006682     -0.020661
      3.86693     14.32804     15.35526         0.000629     -0.032958      0.051254
      3.86693      8.52765     13.98809         0.000010      0.015706     -0.025215
      5.80039     14.32804      0.31642        -0.002911     -0.026344     -0.050111
      5.80039      8.52765     12.62092         0.002801      0.027991      0.051456
      7.36670     24.92347      8.60196        -0.010828      0.031672      0.015782
      0.11194      3.32895      4.16614         0.004365     -0.016033     -0.027667
      2.04259      3.31504      0.58533         0.008144     -0.033220     -0.011265
      0.11756      3.31147      9.60431         0.010723     -0.013771      0.012068
      2.05409      3.31585      6.05876         0.015030     -0.021180      0.017885
      0.11484      3.30935     15.07098         0.002560     -0.012867      0.014360
      2.05274      3.31012     11.52764        -0.006725     -0.021392     -0.018276
      3.98024      3.29862      4.13062         0.036124      0.013227     -0.000490
      5.92302      3.31368      0.59202        -0.037532     -0.021787     -0.033706
      3.98723      3.30618      9.60319         0.002097     -0.009197      0.022820
      5.91336      3.32470      6.05829         0.007781     -0.009099      0.002783
      3.98529      3.31135     15.07379         0.014311     -0.014099      0.006670
      5.92212      3.31824     11.52602        -0.017485     -0.019106     -0.031683
      0.11485     19.53604      3.31939        -0.005274      0.024539     -0.009488
      2.04276     19.53965      6.88004         0.020400      0.026419     -0.001750
      0.10699     19.54281      8.80062         0.010195      0.013725     -0.009928
      2.04259     19.54022     12.34860         0.001877      0.010538      0.014554
      0.11314     19.54315     14.26902         0.010849      0.022382     -0.014774
      2.05380     19.54203      1.40875        -0.000147      0.030666      0.010673
      3.98442     19.55483      3.33790         0.014926     -0.010042     -0.017003
      5.91376     19.53869      6.88109        -0.001709      0.008947     -0.011540
      3.97862     19.54855      8.81127         0.026281     -0.008164      0.002473
      5.91711     19.54292     12.34364        -0.014231      0.016594      0.020333
      3.98057     19.54189     14.26339         0.006929      0.007919     -0.004164
      5.91832     19.54011      1.40488        -0.008858      0.018401      0.020210
      7.09151      3.26624      4.82693        -0.004731     -0.013127     -0.028332
      1.28932      3.24404     -0.07338         0.000959     -0.001918      0.016871
      7.10081      3.24366     10.26533        -0.017616     -0.007473     -0.006212
      1.29392      3.24157      5.40888        -0.008290      0.001960     -0.013704
      7.09609      3.23783     15.72965        -0.002776     -0.000610     -0.012748
      1.29782      3.23542     10.87199         0.010131      0.002820      0.014915
      3.22744      3.22914      4.78738        -0.028515     -0.014901      0.028189
      5.16607      3.24113     -0.06208         0.013113     -0.011241      0.017306
      3.23307      3.22876     10.25909         0.002587      0.002221     -0.010316
      5.16195      3.24995      5.39932        -0.026216     -0.014281      0.010479
      3.22676      3.23512     15.72356        -0.004622     -0.002136      0.010679
      5.16887      3.24395     10.86749         0.007857     -0.002987      0.030838
      7.09595     19.60552      2.65942         0.001009      0.002480      0.024421
      1.28499     19.61785      7.53081         0.000644     -0.002341      0.000300
      7.09002     19.60834      8.13890        -0.013214      0.007716      0.013874
      1.28854     19.61348     13.00585         0.003104      0.001481     -0.015928
      7.09348     19.61635     13.61209        -0.012141     -0.002894      0.005840
      1.29685     19.61805      2.06175        -0.002380     -0.004821      0.000066
      3.23097     19.62656      2.68162        -0.009625      0.006934     -0.008380
      5.15785     19.61203      7.53471        -0.016290      0.005359      0.000444
      3.22101     19.62587      8.16197        -0.019184      0.007456     -0.026083
      5.16139     19.61773     12.99865         0.003648      0.001597     -0.014975
      3.22359     19.61387     13.60997        -0.003702      0.005021     -0.001770
      5.16582     19.61841      2.06202        -0.009833      0.000630     -0.014741
      6.88159     26.99813     10.47809         0.004444      0.003796     -0.034256
      5.42251     26.27509     11.20963        -0.019116      0.004426     -0.025664
      7.01229     26.04520     11.97741         0.018196     -0.002626      0.027157
      6.84697     23.62304     11.88925         0.027867     -0.001772      0.047192
      5.24539     23.66416     11.11322        -0.024345     -0.000320     -0.023874
      6.59928     22.80648     10.32594        -0.005266      0.022159     -0.014104
      6.54899     27.14481      7.03334        -0.008996     -0.019767      0.022435
      6.31143     26.32249      5.47153         0.008256      0.002379     -0.042695
      4.94640     26.47960      6.60483         0.002134     -0.000266      0.025421
      4.77464     23.85029      6.51085        -0.019133      0.001373      0.023670
      6.15218     23.91228      5.38371         0.006732      0.000428     -0.053119
      6.27572     22.95381      6.87874        -0.013140      0.031006      0.016474
      0.49099     26.14656      8.57152         0.016197     -0.002830     -0.005937
      0.30883     23.59837      8.47940         0.033049     -0.026151     -0.008897
      6.73118     24.91009     10.21665         0.017189     -0.009018     -0.000491
      6.43330     25.04186      7.14478         0.012236     -0.028075      0.023227
      6.49743     26.11023     11.00024        -0.015047      0.011232     -0.061612
      6.33383     23.69896     10.91270        -0.016823     -0.038921     -0.091428
      6.03850     26.30220      6.54299        -0.010911      0.054174      0.061925
      5.87995     23.88990      6.45498         0.011551     -0.056084      0.081855
 -----------------------------------------------------------------------------------
    total drift:                               -0.015940      0.136313      0.098613


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7727151638 eV

  energy  without entropy=     -902.8632872669  energy(sigma->0) =     -902.80290586
 
 d Force = 0.9648693E-03[-0.154E-04, 0.195E-02]  d Energy = 0.9439957E-03 0.209E-04
 d Force = 0.2055273E+01[ 0.208E+01, 0.203E+01]  d Ewald  = 0.2055266E+01 0.708E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  128(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.8474798E-03  (-0.3686577E-01)
 number of electron     595.9999854 magnetization 
 augmentation part       -4.7216710 magnetization 

  free energy =  -0.902773558707E+03  energy without entropy=  -0.902864079056E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  128(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.7568497E-03  (-0.8758801E-03)
 number of electron     595.9999854 magnetization 
 augmentation part       -4.7210099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9895
  0.9895

  free energy =  -0.902774315556E+03  energy without entropy=  -0.902865543238E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  128(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.3415076E-04  (-0.2439192E-04)
 number of electron     595.9999855 magnetization 
 augmentation part       -4.7221889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1446
  0.9180  1.3712

  free energy =  -0.902774281405E+03  energy without entropy=  -0.902863554108E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  128(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5428117E-04  (-0.2512888E-04)
 number of electron     595.9999854 magnetization 
 augmentation part       -4.7206435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2060
  2.2647  0.9938  0.3596

  free energy =  -0.902774335687E+03  energy without entropy=  -0.902867513732E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  128(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.7238809E-04  (-0.1311747E-04)
 number of electron     595.9999854 magnetization 
 augmentation part       -4.7219623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1366
  2.3719  0.9076  0.9076  0.3592

  free energy =  -0.902774263299E+03  energy without entropy=  -0.902864821811E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  128(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.5174217E-05  (-0.3296532E-05)
 number of electron     595.9999854 magnetization 
 augmentation part       -4.7219623 magnetization 

  free energy =  -0.902774268473E+03  energy without entropy=  -0.902864847552E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6453       2 -87.6463       3 -87.6457       4 -87.6471       5 -88.0239
       6 -88.0259       7 -88.0188       8 -88.0277       9 -87.6280      10 -87.6280
      11 -87.6314      12 -87.6302      13 -87.6538      14 -87.6515      15 -87.6540
      16 -87.6541      17 -87.6486      18 -87.6468      19 -87.6477      20 -87.6461
      21 -88.0197      22 -88.0248      23 -88.0206      24 -88.0215      25 -87.6307
      26 -87.6302      27 -87.6301      28 -87.6287      29 -87.6550      30 -87.6574
      31 -87.6540      32 -87.6549      33 -87.6462      34 -87.6467      35 -87.6465
      36 -87.6463      37 -88.0249      38 -88.0255      39 -88.0242      40 -88.0263
      41 -87.6346      42 -87.6303      43 -87.6320      44 -87.6284      45 -87.6549
      46 -87.6571      47 -87.6547      48 -87.6564      49 -87.6488      50 -87.6490
      51 -87.6446      52 -87.6466      53 -88.0256      54 -88.0277      55 -88.0279
      56 -88.0271      57 -87.6370      58 -87.6345      59 -87.6324      60 -87.6303
      61 -87.6575      62 -87.6580      63 -87.6550      64 -87.6555      65 -87.6479
      66 -87.6473      67 -87.6469      68 -87.6453      69 -88.0201      70 -88.0275
      71 -88.0190      72 -88.0260      73 -87.6310      74 -87.6314      75 -87.6297
      76 -87.6315      77 -87.6557      78 -87.6567      79 -87.6554      80 -87.6552
      81 -87.6461      82 -87.6461      83 -87.6465      84 -87.6458      85 -88.0251
      86 -88.0255      87 -88.0256      88 -88.0233      89 -87.6344      90 -87.6297
      91 -87.6329      92 -87.6296      93 -87.6539      94 -87.6572      95 -87.6548
      96 -87.6564      97 -86.2186      98 -74.8080      99 -74.8155     100 -74.8237
     101 -74.8071     102 -74.8259     103 -74.8285     104 -74.8285     105 -74.8301
     106 -74.8333     107 -74.8416     108 -74.8236     109 -74.8282     110 -74.8151
     111 -74.8028     112 -74.8081     113 -74.8155     114 -74.8266     115 -74.8200
     116 -74.8254     117 -74.8376     118 -74.8202     119 -74.8234     120 -74.8202
     121 -74.8374     122 -38.1575     123 -38.1954     124 -38.2108     125 -38.1745
     126 -38.2083     127 -38.2153     128 -38.2113     129 -38.2152     130 -38.2175
     131 -38.2204     132 -38.2155     133 -38.2080     134 -38.1924     135 -38.1940
     136 -38.1894     137 -38.1968     138 -38.2144     139 -38.2024     140 -38.2187
     141 -38.2213     142 -38.2200     143 -38.2048     144 -38.2013     145 -38.2298
     146 -34.9787     147 -34.6877     148 -34.7373     149 -34.7359     150 -34.6801
     151 -34.9571     152 -34.9694     153 -34.7471     154 -34.6741     155 -34.6716
     156 -34.7438     157 -34.9592     158 -33.4274     159 -33.4329     160 -66.0345
     161 -66.0286     162 -52.1033     163 -52.0937     164 -52.0889     165 -52.0821
 
 
 
 E-fermi :   2.2489     XC(G=0):  -6.8073     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5125      2.00000
      2     -19.5066      2.00000
      3     -19.4845      2.00000
      4     -19.4806      2.00000
      5     -19.4795      2.00000
      6     -19.4721      2.00000
      7     -19.0257      2.00000
      8     -19.0247      2.00000
      9     -19.0222      2.00000
     10     -19.0212      2.00000
     11     -19.0205      2.00000
     12     -19.0193      2.00000
     13     -19.0170      2.00000
     14     -19.0154      2.00000
     15     -19.0137      2.00000
     16     -19.0126      2.00000
     17     -19.0124      2.00000
     18     -19.0098      2.00000
     19     -18.6081      2.00000
     20     -18.6048      2.00000
     21     -18.6012      2.00000
     22     -18.5988      2.00000
     23     -18.5622      2.00000
     24     -18.5609      2.00000
     25     -15.4205      2.00000
     26     -15.2038      2.00000
     27     -10.4932      2.00000
     28     -10.4421      2.00000
     29     -10.2448      2.00000
     30      -9.9145      2.00000
     31      -9.7754      2.00000
     32      -9.7746      2.00000
     33      -9.4649      2.00000
     34      -9.4641      2.00000
     35      -9.4490      2.00000
     36      -9.0438      2.00000
     37      -9.0434      2.00000
     38      -8.9322      2.00000
     39      -8.7563      2.00000
     40      -8.6231      2.00000
     41      -8.6216      2.00000
     42      -8.4051      2.00000
     43      -8.4039      2.00000
     44      -8.3605      2.00000
     45      -8.2934      2.00000
     46      -8.2903      2.00000
     47      -8.2684      2.00000
     48      -8.2676      2.00000
     49      -8.1306      2.00000
     50      -8.1301      2.00000
     51      -8.1284      2.00000
     52      -8.1283      2.00000
     53      -8.1214      2.00000
     54      -8.1152      2.00000
     55      -8.1146      2.00000
     56      -8.0515      2.00000
     57      -8.0484      2.00000
     58      -8.0344      2.00000
     59      -8.0326      2.00000
     60      -8.0298      2.00000
     61      -8.0287      2.00000
     62      -8.0282      2.00000
     63      -8.0269      2.00000
     64      -7.8198      2.00000
     65      -7.8184      2.00000
     66      -7.8173      2.00000
     67      -7.8165      2.00000
     68      -7.7946      2.00000
     69      -7.7908      2.00000
     70      -7.6902      2.00000
     71      -7.4408      2.00000
     72      -7.4385      2.00000
     73      -7.4040      2.00000
     74      -7.4037      2.00000
     75      -7.4035      2.00000
     76      -7.4026      2.00000
     77      -7.2073      2.00000
     78      -7.2025      2.00000
     79      -7.1975      2.00000
     80      -7.1908      2.00000
     81      -7.0013      2.00000
     82      -6.9972      2.00000
     83      -6.9816      2.00000
     84      -6.8885      2.00000
     85      -6.8881      2.00000
     86      -6.7855      2.00000
     87      -6.7848      2.00000
     88      -6.7843      2.00000
     89      -6.7834      2.00000
     90      -6.4517      2.00000
     91      -6.1924      2.00000
     92      -6.1901      2.00000
     93      -6.1630      2.00000
     94      -6.1581      2.00000
     95      -6.1327      2.00000
     96      -6.0998      2.00000
     97      -6.0949      2.00000
     98      -6.0551      2.00000
     99      -6.0546      2.00000
    100      -6.0542      2.00000
    101      -6.0523      2.00000
    102      -6.0374      2.00000
    103      -5.6927      2.00000
    104      -5.4809      2.00000
    105      -5.4779      2.00000
    106      -5.4373      2.00000
    107      -5.4302      2.00000
    108      -5.3899      2.00000
    109      -5.3893      2.00000
    110      -5.3887      2.00000
    111      -5.3877      2.00000
    112      -5.1234      2.00000
    113      -5.1233      2.00000
    114      -5.1232      2.00000
    115      -5.1231      2.00000
    116      -5.0878      2.00000
    117      -5.0187      2.00000
    118      -5.0179      2.00000
    119      -4.8640      2.00000
    120      -4.8623      2.00000
    121      -4.8606      2.00000
    122      -4.8592      2.00000
    123      -4.6894      2.00000
    124      -4.6891      2.00000
    125      -4.6878      2.00000
    126      -4.6854      2.00000
    127      -4.6750      2.00000
    128      -4.6605      2.00000
    129      -4.6593      2.00000
    130      -4.6590      2.00000
    131      -4.6565      2.00000
    132      -4.5142      2.00000
    133      -4.3927      2.00000
    134      -4.3917      2.00000
    135      -4.3519      2.00000
    136      -4.3504      2.00000
    137      -4.2572      2.00000
    138      -4.1543      2.00000
    139      -4.1510      2.00000
    140      -4.0868      2.00000
    141      -4.0864      2.00000
    142      -4.0584      2.00000
    143      -4.0088      2.00000
    144      -3.9759      2.00000
    145      -3.8804      2.00000
    146      -3.7401      2.00000
    147      -3.7392      2.00000
    148      -3.5985      2.00000
    149      -3.5979      2.00000
    150      -3.4161      2.00000
    151      -3.4126      2.00000
    152      -3.4039      2.00000
    153      -3.3996      2.00000
    154      -3.3976      2.00000
    155      -3.3967      2.00000
    156      -3.3948      2.00000
    157      -3.3672      2.00000
    158      -3.3569      2.00000
    159      -3.3544      2.00000
    160      -3.3540      2.00000
    161      -3.3511      2.00000
    162      -3.3344      2.00000
    163      -3.0966      2.00000
    164      -3.0934      2.00000
    165      -3.0132      2.00000
    166      -2.9226      2.00000
    167      -2.9218      2.00000
    168      -2.8487      2.00000
    169      -2.8465      2.00000
    170      -2.8430      2.00000
    171      -2.8407      2.00000
    172      -2.6763      2.00000
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    370       5.1336     -0.00000
    371       5.1523     -0.00000
    372       5.1558     -0.00000
    373       5.3206     -0.00000
    374       5.3238     -0.00000
    375       5.3565     -0.00000
    376       5.3577     -0.00000
    377       5.3589     -0.00000
    378       5.3591     -0.00000
    379       5.4163     -0.00000
    380       5.4176     -0.00000
    381       5.4192     -0.00000
    382       5.4202     -0.00000
    383       5.6471     -0.00000
    384       5.6486     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.863  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000  -0.000   7.934   0.000  -0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000  -0.000   0.000   4.255  -0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000  -0.000  14.801   0.000  -0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000  -0.000   0.000   7.933  -0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002   0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.003  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.902  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.003   2.892  -0.000   0.000  -0.648   0.000
  0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23695.16389-33789.82073 24120.97343    50.14839   -48.31966   102.41080
  Hartree 30566.19823-24615.97831 29865.33726    32.60871   -46.58783    72.44564
  E(xc)   -2173.99694 -2177.31084 -2170.91383     0.06145     0.02874     0.07054
  Local  -61687.86874 50897.64043-61321.55772   -80.77372    95.95822  -172.61775
  n-local  2964.93516  2971.84437  2982.80128     0.56576     0.04060     0.85998
  augment  -398.07402  -385.36519  -397.82537    -0.07522    -0.03341    -0.09960
  Kinetic  6765.85665  6816.95554  6608.14253    -2.41922    -1.15071    -3.06515
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.4347633    -19.6837154    -50.6914157      0.1161666     -0.0640560      0.0044583
  in kB       -2.4106783     -8.7310343    -22.4850076      0.0515276     -0.0284131      0.0019776
  external PRESSURE =     -11.2089067 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.127E-01 0.273E+02 0.170E+01   0.118E-01 -.273E+02 -.174E+01   0.245E-02 -.408E-01 0.712E-01   0.249E-04 0.227E-03 -.195E-03
   -.126E-01 -.162E+02 0.173E+01   0.111E-01 0.162E+02 -.168E+01   0.196E-02 0.602E-01 -.703E-01   -.301E-05 -.255E-04 -.989E-04
   -.387E-01 0.273E+02 0.157E+01   0.357E-01 -.272E+02 -.153E+01   0.396E-02 -.509E-01 -.772E-01   0.544E-04 0.169E-03 -.857E-04
   -.278E-01 -.166E+02 0.834E+00   0.270E-01 0.165E+02 -.874E+00   0.211E-02 0.566E-01 0.720E-01   0.182E-04 -.107E-03 -.440E-04
   0.168E+01 -.150E+03 -.372E+02   -.163E+01 0.148E+03 0.385E+02   -.461E-01 0.142E+01 -.127E+01   0.705E-04 0.560E-03 0.374E-03
   0.224E+01 0.166E+03 0.611E+02   -.225E+01 -.164E+03 -.624E+02   -.278E-02 -.146E+01 0.123E+01   0.366E-03 -.261E-02 0.854E-03
   0.182E+01 -.143E+03 0.655E+02   -.182E+01 0.142E+03 -.667E+02   -.228E-01 0.137E+01 0.125E+01   -.823E-05 -.385E-03 0.599E-03
   0.275E+01 0.169E+03 -.482E+02   -.269E+01 -.167E+03 0.494E+02   -.694E-01 -.142E+01 -.125E+01   0.261E-03 -.147E-02 -.675E-03
   0.782E-01 0.108E+03 0.644E+01   -.589E-01 -.109E+03 -.705E+01   -.253E-01 0.300E+00 0.633E+00   0.138E-03 0.481E-03 -.124E-03
   0.908E-01 -.101E+03 0.378E+01   -.679E-01 0.101E+03 -.320E+01   -.237E-01 -.279E+00 -.594E+00   0.227E-04 -.155E-02 -.651E-04
   0.317E-02 0.106E+03 0.180E+01   0.229E-01 -.107E+03 -.124E+01   -.264E-01 0.342E+00 -.552E+00   0.333E-03 0.395E-03 -.205E-03
   0.108E+00 -.103E+03 0.473E+01   -.818E-01 0.103E+03 -.528E+01   -.282E-01 -.321E+00 0.569E+00   -.725E-04 -.145E-02 0.669E-04
   -.401E-01 -.587E+02 0.326E+01   0.338E-01 0.587E+02 -.325E+01   0.663E-02 0.156E-01 0.490E-01   -.684E-05 -.437E-03 -.151E-03
   0.257E-01 0.710E+02 0.246E+01   -.294E-01 -.710E+02 -.245E+01   0.853E-02 0.283E-01 -.635E-01   0.221E-04 0.494E-03 -.263E-03
   -.428E-01 -.573E+02 0.343E+01   0.405E-01 0.573E+02 -.345E+01   0.502E-02 0.371E-01 -.263E-01   0.128E-03 -.194E-03 -.139E-04
   -.254E-01 0.719E+02 0.109E+01   0.234E-01 -.718E+02 -.105E+01   0.544E-02 -.454E-01 0.254E-02   0.703E-04 0.388E-03 -.117E-03
   -.171E-01 0.273E+02 -.832E+00   0.154E-01 -.273E+02 0.796E+00   0.200E-02 -.633E-01 0.656E-01   0.404E-04 0.196E-03 0.103E-03
   -.198E-01 -.144E+02 0.210E+00   0.196E-01 0.143E+02 -.174E+00   0.173E-02 0.545E-01 -.638E-01   0.234E-04 -.117E-03 0.478E-04
   -.893E-02 0.275E+02 -.143E+01   0.108E-01 -.274E+02 0.147E+01   0.194E-03 -.613E-01 -.681E-01   0.279E-04 0.141E-03 0.125E-03
   -.237E-01 -.146E+02 0.114E+01   0.217E-01 0.146E+02 -.118E+01   0.252E-02 0.588E-01 0.769E-01   0.581E-04 0.189E-04 -.247E-04
   0.250E+00 -.132E+03 -.578E+02   -.267E+00 0.131E+03 0.591E+02   0.127E-01 0.138E+01 -.125E+01   -.100E-03 0.824E-03 -.832E-03
   0.194E+01 0.150E+03 0.518E+02   -.190E+01 -.149E+03 -.531E+02   -.339E-01 -.140E+01 0.129E+01   -.243E-03 -.483E-04 -.751E-03
   0.180E+01 -.141E+03 0.399E+02   -.176E+01 0.139E+03 -.411E+02   -.378E-01 0.142E+01 0.127E+01   0.314E-03 0.186E-03 0.203E-03
   0.220E+01 0.153E+03 -.474E+02   -.220E+01 -.151E+03 0.487E+02   -.146E-01 -.135E+01 -.125E+01   -.846E-04 0.445E-03 -.870E-04
   0.438E-01 0.105E+03 -.187E+00   -.206E-01 -.105E+03 -.371E+00   -.265E-01 0.309E+00 0.564E+00   0.173E-03 0.760E-03 0.513E-04
   -.223E+00 -.894E+02 -.110E+01   0.240E+00 0.897E+02 0.167E+01   -.216E-01 -.337E+00 -.574E+00   -.168E-04 -.539E-03 -.380E-03
   0.190E+00 0.106E+03 -.588E+01   -.157E+00 -.107E+03 0.642E+01   -.345E-01 0.341E+00 -.544E+00   -.952E-05 0.830E-03 0.201E-03
   0.202E-01 -.914E+02 0.623E+01   0.736E-02 0.917E+02 -.680E+01   -.406E-01 -.326E+00 0.575E+00   0.194E-03 -.642E-03 0.874E-05
   -.605E-01 -.555E+02 -.161E+01   0.505E-01 0.555E+02 0.164E+01   0.111E-01 0.454E-01 0.190E-01   -.344E-04 -.496E-03 0.986E-04
   -.119E-02 0.687E+02 0.209E+00   0.194E-02 -.686E+02 -.229E+00   0.408E-02 -.395E-01 -.239E-01   0.392E-04 0.578E-03 0.616E-04
   -.170E-01 -.567E+02 -.264E+01   0.142E-01 0.566E+02 0.262E+01   0.450E-02 0.451E-01 -.147E-01   0.350E-04 -.419E-03 0.848E-04
   -.366E-01 0.690E+02 0.105E+01   0.323E-01 -.689E+02 -.103E+01   0.108E-01 -.489E-01 0.128E-01   0.223E-03 0.421E-03 -.333E-04
   -.301E-02 0.277E+02 -.969E+00   0.283E-02 -.277E+02 0.930E+00   0.130E-02 -.547E-01 0.782E-01   0.162E-04 0.997E-04 0.473E-04
   -.798E-02 -.159E+02 -.184E+01   0.725E-02 0.158E+02 0.188E+01   0.129E-02 0.641E-01 -.708E-01   0.245E-04 -.250E-03 0.600E-04
   -.147E-01 0.277E+02 -.357E-01   0.136E-01 -.277E+02 0.739E-01   0.218E-02 -.462E-01 -.767E-01   0.208E-04 0.107E-03 -.400E-04
   -.980E-02 -.153E+02 -.208E+01   0.103E-01 0.152E+02 0.204E+01   0.524E-03 0.494E-01 0.791E-01   0.127E-04 -.170E-03 0.686E-04
   0.204E+01 -.160E+03 -.604E+02   -.205E+01 0.158E+03 0.617E+02   -.111E-01 0.139E+01 -.131E+01   -.528E-05 -.162E-03 -.379E-03
   0.229E+01 0.163E+03 0.436E+02   -.229E+01 -.162E+03 -.449E+02   -.979E-02 -.137E+01 0.130E+01   0.297E-03 -.671E-03 0.811E-03
   0.248E+01 -.163E+03 0.506E+02   -.247E+01 0.161E+03 -.518E+02   -.354E-02 0.138E+01 0.126E+01   -.127E-03 -.828E-03 -.430E-03
   0.235E+01 0.160E+03 -.607E+02   -.234E+01 -.158E+03 0.620E+02   -.130E-01 -.142E+01 -.129E+01   0.569E-04 -.259E-03 -.132E-03
   0.264E+00 0.112E+03 -.229E+00   -.232E+00 -.112E+03 -.305E+00   -.422E-01 0.327E+00 0.518E+00   0.129E-03 0.723E-03 0.257E-03
   0.102E+00 -.995E+02 -.856E+01   -.728E-01 0.998E+02 0.912E+01   -.322E-01 -.297E+00 -.546E+00   0.199E-03 -.892E-03 -.115E-03
   0.790E-01 0.113E+03 -.215E+01   -.714E-01 -.113E+03 0.270E+01   -.108E-01 0.344E+00 -.541E+00   0.117E-03 0.406E-03 0.140E-03
   0.254E-01 -.960E+02 -.506E+01   -.146E-01 0.963E+02 0.450E+01   -.172E-01 -.347E+00 0.556E+00   -.738E-04 -.840E-03 -.773E-05
   0.214E-01 -.609E+02 -.233E+01   -.215E-01 0.608E+02 0.234E+01   0.317E-02 0.286E-01 0.422E-01   0.222E-04 -.564E-03 0.784E-04
   0.412E-01 0.714E+02 -.202E+01   -.406E-01 -.713E+02 0.199E+01   0.429E-02 -.781E-01 0.441E-02   0.627E-04 0.566E-03 0.103E-03
   -.528E-01 -.616E+02 -.216E+00   0.414E-01 0.615E+02 0.191E+00   0.130E-01 0.508E-01 -.287E-01   0.162E-04 -.562E-03 0.149E-03
   -.845E-02 0.706E+02 -.258E+01   -.271E-02 -.705E+02 0.261E+01   0.118E-01 -.699E-01 0.185E-01   0.567E-05 0.474E-03 0.132E-03
   0.138E-01 0.274E+02 0.172E+01   -.142E-01 -.274E+02 -.175E+01   0.257E-02 -.505E-01 0.603E-01   -.122E-04 0.135E-03 -.188E-03
   0.112E-01 -.162E+02 0.171E+01   -.120E-01 0.162E+02 -.168E+01   0.181E-02 0.594E-01 -.622E-01   -.748E-05 0.390E-04 -.670E-04
   0.383E-01 0.272E+02 0.158E+01   -.374E-01 -.272E+02 -.153E+01   0.117E-02 -.455E-01 -.792E-01   -.420E-04 0.202E-03 -.113E-03
   0.286E-01 -.165E+02 0.836E+00   -.280E-01 0.165E+02 -.878E+00   0.914E-03 0.565E-01 0.717E-01   -.238E-04 -.893E-04 -.480E-04
   0.404E+01 -.150E+03 -.366E+02   -.402E+01 0.148E+03 0.379E+02   -.159E-01 0.136E+01 -.131E+01   0.495E-04 -.105E-02 0.887E-03
   0.311E+01 0.165E+03 0.595E+02   -.310E+01 -.164E+03 -.608E+02   0.190E-02 -.134E+01 0.129E+01   0.159E-03 0.693E-03 -.916E-03
   0.324E+01 -.140E+03 0.659E+02   -.326E+01 0.139E+03 -.672E+02   0.483E-01 0.146E+01 0.133E+01   0.230E-03 0.103E-02 0.130E-02
   0.299E+01 0.168E+03 -.476E+02   -.299E+01 -.167E+03 0.489E+02   0.269E-01 -.140E+01 -.128E+01   -.307E-03 -.101E-02 -.169E-03
   0.386E+00 0.109E+03 0.677E+01   -.369E+00 -.109E+03 -.728E+01   -.198E-01 0.341E+00 0.505E+00   -.151E-04 0.359E-03 -.377E-03
   0.457E+00 -.101E+03 0.364E+01   -.432E+00 0.101E+03 -.312E+01   -.285E-01 -.324E+00 -.532E+00   -.195E-04 -.154E-02 0.364E-03
   0.508E+00 0.106E+03 0.207E+01   -.485E+00 -.106E+03 -.149E+01   -.117E-01 0.331E+00 -.559E+00   -.299E-03 0.358E-03 -.260E-03
   0.507E+00 -.103E+03 0.473E+01   -.476E+00 0.103E+03 -.528E+01   -.372E-01 -.318E+00 0.566E+00   0.108E-04 -.146E-02 -.531E-05
   0.596E-01 -.590E+02 0.346E+01   -.712E-01 0.589E+02 -.341E+01   0.106E-01 0.835E-01 -.111E-01   -.250E-04 -.191E-03 -.186E-03
   0.298E-01 0.714E+02 0.211E+01   -.456E-01 -.713E+02 -.217E+01   0.138E-01 -.820E-01 0.240E-01   0.703E-04 0.112E-03 -.787E-04
   0.810E-01 -.572E+02 0.348E+01   -.928E-01 0.571E+02 -.350E+01   0.901E-02 0.451E-01 -.265E-01   -.148E-03 -.270E-03 -.151E-03
   0.110E+00 0.719E+02 0.107E+01   -.119E+00 -.718E+02 -.104E+01   0.112E-01 -.440E-01 0.126E-01   -.995E-04 0.337E-03 -.758E-04
   0.169E-01 0.273E+02 -.827E+00   -.177E-01 -.273E+02 0.789E+00   0.264E-02 -.580E-01 0.687E-01   -.443E-04 0.167E-03 0.200E-04
   0.211E-01 -.144E+02 0.211E+00   -.204E-01 0.144E+02 -.176E+00   0.133E-02 0.578E-01 -.631E-01   -.290E-04 -.141E-04 0.912E-04
   0.105E-01 0.274E+02 -.143E+01   -.130E-01 -.274E+02 0.148E+01   0.360E-02 -.580E-01 -.685E-01   -.266E-04 0.250E-03 0.987E-04
   0.223E-01 -.146E+02 0.114E+01   -.233E-01 0.146E+02 -.119E+01   0.181E-02 0.619E-01 0.779E-01   -.636E-04 -.273E-04 0.183E-05
   0.488E+01 -.135E+03 -.573E+02   -.488E+01 0.133E+03 0.586E+02   -.301E-02 0.136E+01 -.129E+01   0.309E-03 -.483E-03 -.139E-03
   0.367E+01 0.151E+03 0.515E+02   -.366E+01 -.150E+03 -.528E+02   -.284E-02 -.141E+01 0.131E+01   0.797E-04 0.393E-03 -.548E-03
   0.393E+01 -.137E+03 0.386E+02   -.391E+01 0.135E+03 -.400E+02   -.900E-02 0.140E+01 0.132E+01   -.344E-03 0.332E-04 -.317E-03
   0.319E+01 0.151E+03 -.472E+02   -.319E+01 -.149E+03 0.485E+02   -.398E-02 -.143E+01 -.130E+01   0.383E-03 -.147E-02 -.877E-03
   0.467E+00 0.105E+03 -.147E+00   -.447E+00 -.105E+03 -.390E+00   -.235E-01 0.337E+00 0.527E+00   -.225E-03 0.750E-03 -.158E-03
   0.662E+00 -.901E+02 -.120E+01   -.647E+00 0.904E+02 0.175E+01   -.134E-01 -.334E+00 -.541E+00   -.765E-05 -.521E-03 -.715E-04
   0.359E+00 0.106E+03 -.578E+01   -.341E+00 -.106E+03 0.635E+01   -.161E-01 0.338E+00 -.563E+00   0.571E-04 0.772E-03 0.172E-03
   0.543E+00 -.905E+02 0.625E+01   -.515E+00 0.909E+02 -.681E+01   -.276E-01 -.304E+00 0.564E+00   -.203E-03 -.574E-03 0.170E-03
   0.701E-01 -.557E+02 -.154E+01   -.869E-01 0.556E+02 0.157E+01   0.143E-01 0.644E-01 0.564E-02   0.203E-04 -.228E-03 -.159E-03
   0.740E-01 0.688E+02 0.166E+00   -.849E-01 -.688E+02 -.204E+00   0.112E-01 -.735E-01 0.650E-02   -.999E-04 0.535E-03 -.113E-04
   0.102E+00 -.566E+02 -.268E+01   -.104E+00 0.565E+02 0.265E+01   0.590E-02 0.600E-01 -.103E-01   -.770E-04 -.406E-03 -.816E-04
   0.871E-01 0.690E+02 0.987E+00   -.102E+00 -.689E+02 -.980E+00   0.100E-01 -.458E-01 0.252E-01   -.123E-03 0.528E-03 0.484E-04
   0.473E-02 0.278E+02 -.976E+00   -.606E-02 -.277E+02 0.934E+00   0.307E-02 -.553E-01 0.805E-01   -.125E-04 0.106E-03 0.250E-04
   0.955E-02 -.159E+02 -.184E+01   -.978E-02 0.158E+02 0.188E+01   0.129E-02 0.603E-01 -.752E-01   -.239E-04 -.230E-03 0.115E-03
   0.158E-01 0.277E+02 -.350E-01   -.158E-01 -.277E+02 0.732E-01   0.202E-02 -.491E-01 -.750E-01   -.186E-04 0.111E-03 -.281E-04
   0.117E-01 -.153E+02 -.208E+01   -.127E-01 0.152E+02 0.204E+01   0.202E-02 0.539E-01 0.793E-01   -.228E-04 -.202E-03 0.779E-04
   0.306E+01 -.160E+03 -.604E+02   -.305E+01 0.159E+03 0.616E+02   -.348E-02 0.140E+01 -.128E+01   0.716E-04 -.152E-03 -.696E-03
   0.286E+01 0.164E+03 0.438E+02   -.285E+01 -.162E+03 -.451E+02   -.489E-02 -.136E+01 0.128E+01   -.179E-03 0.569E-03 0.125E-04
   0.328E+01 -.162E+03 0.503E+02   -.325E+01 0.161E+03 -.516E+02   -.240E-01 0.142E+01 0.130E+01   0.107E-03 0.610E-06 0.657E-04
   0.325E+01 0.159E+03 -.611E+02   -.322E+01 -.157E+03 0.624E+02   -.329E-01 -.142E+01 -.128E+01   -.383E-04 -.618E-03 -.252E-03
   0.274E+00 0.112E+03 -.256E+00   -.247E+00 -.112E+03 -.288E+00   -.233E-01 0.333E+00 0.517E+00   -.109E-03 0.679E-03 0.203E-03
   0.401E+00 -.996E+02 -.848E+01   -.372E+00 0.999E+02 0.904E+01   -.335E-01 -.310E+00 -.539E+00   -.184E-03 -.822E-03 0.571E-04
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 -----------------------------------------------------------------------------------------------
   0.460E+03 -.523E+00 -.149E+01   -.625E-12 -.136E-11 -.568E-13   -.460E+03 0.699E+00 0.158E+01   0.480E-01 -.246E-01 -.408E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.001695     -0.000449      0.026948
      0.00000     12.39458      3.05075         0.000552      0.012573     -0.027617
      1.93346     10.46111      5.78509         0.001149     -0.011690     -0.033305
      1.93346     12.39458      1.68358         0.001422      0.016300      0.030866
      0.03216     18.24239      4.40722         0.002053     -0.005779     -0.002871
      0.03205      4.61358      3.06711        -0.004021     -0.005253     -0.006028
      1.96539     18.24378      5.79645        -0.019821      0.002534      0.002302
      1.96305      4.60837      1.67254        -0.015948     -0.005571      0.005796
      0.00692      6.59403      4.40222        -0.005779     -0.017055      0.027057
      0.00224     16.26306      3.06502        -0.000628      0.026909     -0.020732
      1.93908      6.58993      5.79599         0.000188      0.007911      0.006598
      1.93544     16.26524      1.67107        -0.001460      0.000307      0.014116
      0.00000     14.32804      4.41792         0.000494     -0.041944      0.049876
      0.00000      8.52765      3.05075         0.004965      0.073892     -0.061707
      1.93346     14.32804      5.78509         0.003009     -0.038572     -0.044662
      1.93346      8.52765      1.68358         0.003606      0.033898      0.039261
      0.00000     10.46111      9.88659         0.000461     -0.013409      0.029269
      0.00000     12.39458      8.51942         0.001675      0.013781     -0.027860
      1.93346     10.46111     11.25376         0.002253     -0.016770     -0.027780
      1.93346     12.39458      7.15225         0.000676      0.015713      0.030789
      0.02896     18.24056      9.87731        -0.004576      0.002466      0.013418
      0.03550      4.61271      8.52591         0.001443      0.008633      0.006401
      1.96065     18.24059     11.26786         0.000479      0.003789     -0.006092
      1.96991      4.61339      7.14053        -0.006988      0.001575     -0.001593
      0.00603      6.58882      9.87162        -0.002887     -0.002359      0.005609
      0.00353     16.26616      8.53238        -0.003960     -0.020322     -0.009979
      1.93787      6.58827     11.26614        -0.000952      0.007401     -0.001498
      1.93703     16.26562      7.13898        -0.012747      0.001213      0.008144
      0.00000     14.32804      9.88659         0.001174     -0.031140      0.043210
      0.00000      8.52765      8.51942         0.004987      0.027718     -0.044043
      1.93346     14.32804     11.25376         0.001855     -0.037801     -0.037624
      1.93346      8.52765      7.15225         0.006857      0.039131      0.035176
      0.00000     10.46111     15.35526         0.001258     -0.012828      0.038815
      0.00000     12.39458     13.98809         0.000710      0.016064     -0.033093
      1.93346     10.46111      0.31642         0.001220     -0.007151     -0.039017
      1.93346     12.39458     12.62092         0.001199      0.013053      0.037286
      0.03475     18.24172     15.34756        -0.012063     -0.007599     -0.001392
      0.03619      4.61333     13.99546        -0.002495      0.003310     -0.002891
      1.96770     18.24304      0.32895         0.010164     -0.009730     -0.013476
      1.96976      4.61009     12.60762        -0.000326      0.006821      0.007092
      0.00776      6.58808     15.34536        -0.010214      0.007602     -0.017071
      0.00599     16.26539     14.00212        -0.002976     -0.002225      0.008089
      1.93935      6.58669      0.33197        -0.002962      0.026077      0.006802
      1.93826     16.26434     12.61036        -0.006391     -0.013662     -0.011141
      0.00000     14.32804     15.35526         0.003216     -0.037655      0.058950
      0.00000      8.52765     13.98809         0.005146      0.021315     -0.030853
      1.93346     14.32804      0.31642         0.001724     -0.028499     -0.053735
      1.93346      8.52765     12.62092         0.000717      0.017117      0.051183
      3.86693     10.46111      4.41792         0.002258     -0.004850      0.035760
      3.86693     12.39458      3.05075         0.001164      0.015063     -0.035631
      5.80039     10.46111      5.78509         0.002140     -0.008894     -0.029704
      5.80039     12.39458      1.68358         0.001541      0.015285      0.029322
      3.89907     18.24753      4.40990         0.001973      0.001398      0.013084
      3.89652      4.60484      3.05725         0.014303     -0.000211     -0.023623
      5.83093     18.24033      5.79651         0.026730      0.009759     -0.000193
      5.83342      4.61084      1.67540         0.018495      0.001489      0.009225
      3.87014      6.58229      4.40120        -0.003023      0.049137     -0.006314
      3.86870     16.26988      3.06499        -0.003689     -0.026250     -0.012743
      5.80394      6.59408      5.79079         0.010855      0.000512      0.017398
      5.80262     16.26442      1.67230        -0.006507     -0.000690      0.006991
      3.86693     14.32804      4.41792        -0.000899     -0.004477      0.035956
      3.86693      8.52765      3.05075        -0.001790      0.009141     -0.038862
      5.80039     14.32804      5.78509        -0.002795     -0.040050     -0.044221
      5.80039      8.52765      1.68358         0.002510      0.034417      0.041233
      3.86693     10.46111      9.88659         0.001903     -0.014836      0.030817
      3.86693     12.39458      8.51942         0.002116      0.014563     -0.028752
      5.80039     10.46111     11.25376         0.001244     -0.014085     -0.024834
      5.80039     12.39458      7.15225         0.000856      0.015402      0.029114
      3.89540     18.24121      9.88409        -0.001152      0.010170      0.002203
      3.90086      4.61186      8.52967         0.006740      0.011578     -0.005989
      5.83113     18.23979     11.26637         0.010255     -0.004292      0.006343
      5.83281      4.62299      7.14246         0.004476     -0.011953     -0.010592
      3.87139      6.58771      9.87461        -0.003195      0.013795     -0.011285
      3.86856     16.26914      8.53316         0.001073     -0.031244      0.007454
      5.80622      6.59153     11.26380         0.001674     -0.001604      0.003372
      5.80256     16.26384      7.14137         0.000473      0.012850      0.005099
      3.86693     14.32804      9.88659        -0.002352     -0.016759      0.036745
      3.86693      8.52765      8.51942         0.000309      0.015940     -0.032337
      5.80039     14.32804     11.25376         0.003897     -0.032084     -0.034306
      5.80039      8.52765      7.15225        -0.005147      0.045983      0.030975
      3.86693     10.46111     15.35526         0.001846     -0.012782      0.037668
      3.86693     12.39458     13.98809         0.001152      0.016370     -0.032368
      5.80039     10.46111      0.31642         0.002091     -0.005502     -0.037440
      5.80039     12.39458     12.62092         0.001151      0.012852      0.035850
      3.89935     18.24185     15.34450         0.002265     -0.007863      0.004040
      3.90294      4.61338     13.99535         0.000048      0.007295     -0.000633
      5.83324     18.23871      0.32564         0.007807      0.003010     -0.004080
      5.83744      4.61638     12.60823        -0.003710      0.003721      0.001872
      3.87265      6.58792     15.34655         0.003200      0.008832     -0.026406
      3.87201     16.26499     13.99998        -0.004493     -0.002641      0.020208
      5.80718      6.58814      0.33077        -0.001105      0.005556      0.005065
      5.80663     16.26431     12.61171        -0.007148     -0.006993     -0.017293
      3.86693     14.32804     15.35526         0.000898     -0.035173      0.051950
      3.86693      8.52765     13.98809         0.000549      0.016451     -0.025282
      5.80039     14.32804      0.31642        -0.003607     -0.029188     -0.052098
      5.80039      8.52765     12.62092         0.002835      0.027987      0.052397
      7.36803     24.92360      8.60209         0.016923      0.001319     -0.015699
      0.11267      3.32802      4.16493        -0.001794     -0.024963     -0.018065
      2.04311      3.31460      0.58527         0.018104     -0.027346      0.003111
      0.11746      3.31092      9.60445         0.018862     -0.004269     -0.002763
      2.05399      3.31566      6.05850         0.003015     -0.025236      0.005598
      0.11572      3.30910     15.07169         0.002032     -0.011912      0.007330
      2.05288      3.30997     11.52741        -0.000461     -0.019965     -0.009362
      3.98116      3.29957      4.13074         0.016047      0.007069      0.017487
      5.92298      3.31310      0.59177        -0.020981     -0.013754     -0.010838
      3.98757      3.30650      9.60351         0.005677     -0.004679      0.012581
      5.91432      3.32349      6.05911        -0.005695     -0.015381     -0.014330
      3.98524      3.31133     15.07402         0.007334     -0.012417      0.005970
      5.92196      3.31733     11.52618        -0.005291     -0.011803     -0.016281
      0.11547     19.53692      3.31967         0.003445      0.012604      0.011533
      2.04277     19.54018      6.88021         0.017549      0.024371      0.000462
      0.10738     19.54360      8.80041         0.006906      0.009598     -0.006605
      2.04316     19.54027     12.34900         0.009484      0.005024     -0.000052
      0.11347     19.54376     14.26870         0.016213      0.012052     -0.000606
      2.05380     19.54230      1.40906         0.003071      0.020049     -0.003409
      3.98494     19.55409      3.33736         0.013969     -0.013382     -0.009848
      5.91458     19.53987      6.88093        -0.013200      0.006330     -0.004688
      3.97931     19.54780      8.81089         0.016170     -0.001639     -0.007274
      5.91688     19.54336     12.34365        -0.003434      0.010652      0.006344
      3.98069     19.54190     14.26343         0.010227      0.005157      0.002979
      5.91873     19.54047      1.40483        -0.002809      0.014971      0.009601
      7.09160      3.26277      4.82480         0.001499     -0.007332     -0.031322
      1.28992      3.24212     -0.07282        -0.008610      0.001278      0.009616
      7.10078      3.24265     10.26504        -0.024403     -0.006649     -0.000827
      1.29283      3.24009      5.40925         0.007292      0.005832     -0.004968
      7.09652      3.23641     15.72958        -0.005194      0.001490     -0.010563
      1.29782      3.23475     10.87234         0.003789      0.002669      0.008257
      3.22752      3.23000      4.78743        -0.012516     -0.014431      0.015400
      5.16582      3.24033     -0.06107        -0.002526     -0.012841      0.000651
      3.23343      3.22893     10.25915        -0.002349      0.001991     -0.006789
      5.16263      3.24892      5.39989        -0.016162     -0.013296      0.018384
      3.22631      3.23479     15.72363         0.001472     -0.000353      0.006719
      5.16912      3.24376     10.86766        -0.003354     -0.004593      0.021502
      7.09633     19.60752      2.66085        -0.008672      0.000876      0.015049
      1.28468     19.61922      7.53081         0.005761     -0.004673     -0.002467
      7.09024     19.60977      8.13884        -0.010717      0.006116      0.015305
      1.28922     19.61427     13.00583        -0.006127      0.000906     -0.008520
      7.09397     19.61730     13.61206        -0.019292     -0.002923      0.000412
      1.29641     19.61886      2.06119        -0.005313     -0.004990      0.006261
      3.23114     19.62575      2.68156        -0.012051      0.008227     -0.011045
      5.15865     19.61304      7.53504        -0.008657      0.004047     -0.006645
      3.22132     19.62559      8.16164        -0.011989      0.006841     -0.020557
      5.16146     19.61772     12.99853        -0.005837      0.002822     -0.006356
      3.22389     19.61425     13.61008        -0.007998      0.004633     -0.005524
      5.16620     19.61836      2.06156        -0.017144      0.002080     -0.006952
      6.88581     26.99745     10.47839         0.001471     -0.008240     -0.033324
      5.42161     26.27687     11.20255        -0.004555     -0.003405     -0.030105
      7.00781     26.04419     11.97889         0.001094     -0.004907     -0.007490
      6.84253     23.62397     11.89112         0.008123      0.004930      0.006519
      5.24439     23.66201     11.10599        -0.012596      0.005366     -0.027738
      6.60367     22.80594     10.32693        -0.001651      0.017497     -0.024012
      6.55162     27.14391      7.03188         0.005102      0.004619      0.038163
      6.30658     26.32182      5.47175         0.005418      0.004291     -0.033529
      4.94674     26.48102      6.61080        -0.003440     -0.001995      0.028478
      4.77444     23.84831      6.51647        -0.013088      0.002243      0.026461
      6.14725     23.91351      5.38373         0.003602     -0.002437     -0.041630
      6.27813     22.95434      6.87676         0.003237     -0.009932      0.035990
      0.49214     26.14669      8.57112         0.016750     -0.002044     -0.004694
      0.31066     23.59711      8.47882         0.023590     -0.004330     -0.005944
      6.73390     24.90937     10.21596         0.007571     -0.004351      0.011218
      6.43555     25.04124      7.14457        -0.007716     -0.012007      0.014672
      6.49760     26.10922     10.99779        -0.010823      0.046670     -0.012026
      6.33410     23.69905     10.91028        -0.014857     -0.061983     -0.027071
      6.03818     26.30266      6.54467        -0.007658      0.006063      0.038428
      5.87967     23.88903      6.45652        -0.001204     -0.002011      0.047289
 -----------------------------------------------------------------------------------
    total drift:                               -0.019811      0.151296      0.086559


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7742684727 eV

  energy  without entropy=     -902.8648475515  energy(sigma->0) =     -902.80446150
 
 d Force = 0.1562358E-02[ 0.115E-02, 0.197E-02]  d Energy = 0.1553309E-02 0.905E-05
 d Force = 0.3996458E+01[ 0.401E+01, 0.399E+01]  d Ewald  = 0.3996462E+01-0.372E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001553  1 .order   -0.001562   -0.001974   -0.001151
  (g-gl).g = 0.542E-02      g.g   = 0.509E-02  gl.gl    = 0.626E-02
 g(Force)  = 0.509E-02   g(Stress)= 0.000E+00 ortho     =-0.315E-04
 gamma     =   0.86561
 trial     =   0.39000
 opt step  =   0.93594  (harmonic =   0.93594) maximal distance =0.01432258
 next E    =  -902.775083   (d E  =  -0.00237)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  129(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.5887562E-03  (-0.7225762E-01)
 number of electron     595.9999839 magnetization 
 augmentation part       -4.7220782 magnetization 

  free energy =  -0.902773674542E+03  energy without entropy=  -0.902864281287E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  129(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1489972E-02  (-0.1725915E-02)
 number of electron     595.9999839 magnetization 
 augmentation part       -4.7209482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9861
  0.9861

  free energy =  -0.902775164514E+03  energy without entropy=  -0.902866759339E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  129(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.6622497E-04  (-0.4846380E-04)
 number of electron     595.9999839 magnetization 
 augmentation part       -4.7225893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1353
  0.9191  1.3514

  free energy =  -0.902775098289E+03  energy without entropy=  -0.902863915015E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  129(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.9835539E-04  (-0.4827516E-04)
 number of electron     595.9999839 magnetization 
 augmentation part       -4.7205209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2053
  2.2573  0.9948  0.3639

  free energy =  -0.902775196645E+03  energy without entropy=  -0.902869406208E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  129(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1357859E-03  (-0.2564049E-04)
 number of electron     595.9999839 magnetization 
 augmentation part       -4.7222690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1359
  2.3658  0.9064  0.9064  0.3648

  free energy =  -0.902775060859E+03  energy without entropy=  -0.902865749176E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  129(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.8195449E-05  (-0.6761810E-05)
 number of electron     595.9999839 magnetization 
 augmentation part       -4.7222690 magnetization 

  free energy =  -0.902775069054E+03  energy without entropy=  -0.902865746319E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6461       2 -87.6472       3 -87.6465       4 -87.6479       5 -88.0250
       6 -88.0278       7 -88.0193       8 -88.0290       9 -87.6285      10 -87.6282
      11 -87.6319      12 -87.6305      13 -87.6542      14 -87.6521      15 -87.6548
      16 -87.6548      17 -87.6495      18 -87.6476      19 -87.6486      20 -87.6469
      21 -88.0216      22 -88.0256      23 -88.0222      24 -88.0223      25 -87.6311
      26 -87.6312      27 -87.6301      28 -87.6291      29 -87.6555      30 -87.6584
      31 -87.6545      32 -87.6559      33 -87.6471      34 -87.6477      35 -87.6471
      36 -87.6471      37 -88.0258      38 -88.0266      39 -88.0244      40 -88.0265
      41 -87.6352      42 -87.6309      43 -87.6326      44 -87.6288      45 -87.6560
      46 -87.6578      47 -87.6554      48 -87.6569      49 -87.6496      50 -87.6498
      51 -87.6457      52 -87.6475      53 -88.0257      54 -88.0280      55 -88.0285
      56 -88.0281      57 -87.6371      58 -87.6348      59 -87.6328      60 -87.6305
      61 -87.6577      62 -87.6585      63 -87.6560      64 -87.6561      65 -87.6484
      66 -87.6478      67 -87.6479      68 -87.6463      69 -88.0202      70 -88.0273
      71 -88.0197      72 -88.0257      73 -87.6315      74 -87.6313      75 -87.6305
      76 -87.6322      77 -87.6558      78 -87.6569      79 -87.6556      80 -87.6563
      81 -87.6467      82 -87.6467      83 -87.6473      84 -87.6467      85 -88.0241
      86 -88.0247      87 -88.0252      88 -88.0238      89 -87.6345      90 -87.6299
      91 -87.6335      92 -87.6301      93 -87.6544      94 -87.6575      95 -87.6554
      96 -87.6571      97 -86.2151      98 -74.8134      99 -74.8147     100 -74.8208
     101 -74.8096     102 -74.8255     103 -74.8279     104 -74.8302     105 -74.8297
     106 -74.8304     107 -74.8432     108 -74.8193     109 -74.8256     110 -74.8124
     111 -74.8022     112 -74.8078     113 -74.8142     114 -74.8246     115 -74.8169
     116 -74.8232     117 -74.8374     118 -74.8216     119 -74.8214     120 -74.8176
     121 -74.8345     122 -38.1644     123 -38.1994     124 -38.2126     125 -38.1708
     126 -38.2088     127 -38.2176     128 -38.2038     129 -38.2235     130 -38.2172
     131 -38.2181     132 -38.2085     133 -38.2106     134 -38.1981     135 -38.1898
     136 -38.1883     137 -38.1997     138 -38.2167     139 -38.2011     140 -38.2161
     141 -38.2168     142 -38.2159     143 -38.2077     144 -38.2008     145 -38.2312
     146 -34.9735     147 -34.6796     148 -34.7220     149 -34.7170     150 -34.6732
     151 -34.9584     152 -34.9812     153 -34.7433     154 -34.6771     155 -34.6676
     156 -34.7371     157 -34.9748     158 -33.4269     159 -33.4166     160 -66.0415
     161 -66.0249     162 -52.1082     163 -52.0970     164 -52.0870     165 -52.0784
 
 
 
 E-fermi :   2.2482     XC(G=0):  -6.8065     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5119      2.00000
      2     -19.5050      2.00000
      3     -19.4839      2.00000
      4     -19.4798      2.00000
      5     -19.4778      2.00000
      6     -19.4711      2.00000
      7     -19.0231      2.00000
      8     -19.0227      2.00000
      9     -19.0214      2.00000
     10     -19.0207      2.00000
     11     -19.0192      2.00000
     12     -19.0174      2.00000
     13     -19.0162      2.00000
     14     -19.0141      2.00000
     15     -19.0133      2.00000
     16     -19.0128      2.00000
     17     -19.0115      2.00000
     18     -19.0086      2.00000
     19     -18.6064      2.00000
     20     -18.6025      2.00000
     21     -18.5996      2.00000
     22     -18.5991      2.00000
     23     -18.5613      2.00000
     24     -18.5603      2.00000
     25     -15.4255      2.00000
     26     -15.2045      2.00000
     27     -10.4934      2.00000
     28     -10.4421      2.00000
     29     -10.2456      2.00000
     30      -9.9149      2.00000
     31      -9.7761      2.00000
     32      -9.7754      2.00000
     33      -9.4653      2.00000
     34      -9.4644      2.00000
     35      -9.4488      2.00000
     36      -9.0436      2.00000
     37      -9.0432      2.00000
     38      -8.9320      2.00000
     39      -8.7561      2.00000
     40      -8.6225      2.00000
     41      -8.6216      2.00000
     42      -8.4059      2.00000
     43      -8.4046      2.00000
     44      -8.3603      2.00000
     45      -8.2927      2.00000
     46      -8.2900      2.00000
     47      -8.2692      2.00000
     48      -8.2683      2.00000
     49      -8.1309      2.00000
     50      -8.1303      2.00000
     51      -8.1287      2.00000
     52      -8.1283      2.00000
     53      -8.1215      2.00000
     54      -8.1161      2.00000
     55      -8.1154      2.00000
     56      -8.0514      2.00000
     57      -8.0483      2.00000
     58      -8.0337      2.00000
     59      -8.0322      2.00000
     60      -8.0288      2.00000
     61      -8.0285      2.00000
     62      -8.0280      2.00000
     63      -8.0269      2.00000
     64      -7.8194      2.00000
     65      -7.8181      2.00000
     66      -7.8167      2.00000
     67      -7.8165      2.00000
     68      -7.7940      2.00000
     69      -7.7903      2.00000
     70      -7.6894      2.00000
     71      -7.4406      2.00000
     72      -7.4384      2.00000
     73      -7.4044      2.00000
     74      -7.4041      2.00000
     75      -7.4039      2.00000
     76      -7.4025      2.00000
     77      -7.2051      2.00000
     78      -7.2026      2.00000
     79      -7.1951      2.00000
     80      -7.1900      2.00000
     81      -7.0012      2.00000
     82      -6.9955      2.00000
     83      -6.9812      2.00000
     84      -6.8883      2.00000
     85      -6.8879      2.00000
     86      -6.7854      2.00000
     87      -6.7849      2.00000
     88      -6.7843      2.00000
     89      -6.7837      2.00000
     90      -6.4522      2.00000
     91      -6.1919      2.00000
     92      -6.1898      2.00000
     93      -6.1623      2.00000
     94      -6.1576      2.00000
     95      -6.1337      2.00000
     96      -6.0990      2.00000
     97      -6.0943      2.00000
     98      -6.0547      2.00000
     99      -6.0542      2.00000
    100      -6.0539      2.00000
    101      -6.0525      2.00000
    102      -6.0387      2.00000
    103      -5.6939      2.00000
    104      -5.4806      2.00000
    105      -5.4780      2.00000
    106      -5.4364      2.00000
    107      -5.4290      2.00000
    108      -5.3899      2.00000
    109      -5.3895      2.00000
    110      -5.3890      2.00000
    111      -5.3884      2.00000
    112      -5.1241      2.00000
    113      -5.1240      2.00000
    114      -5.1239      2.00000
    115      -5.1238      2.00000
    116      -5.0883      2.00000
    117      -5.0191      2.00000
    118      -5.0182      2.00000
    119      -4.8642      2.00000
    120      -4.8628      2.00000
    121      -4.8606      2.00000
    122      -4.8597      2.00000
    123      -4.6889      2.00000
    124      -4.6885      2.00000
    125      -4.6873      2.00000
    126      -4.6855      2.00000
    127      -4.6787      2.00000
    128      -4.6599      2.00000
    129      -4.6589      2.00000
    130      -4.6584      2.00000
    131      -4.6562      2.00000
    132      -4.5143      2.00000
    133      -4.3922      2.00000
    134      -4.3913      2.00000
    135      -4.3517      2.00000
    136      -4.3501      2.00000
    137      -4.2586      2.00000
    138      -4.1549      2.00000
    139      -4.1515      2.00000
    140      -4.0871      2.00000
    141      -4.0867      2.00000
    142      -4.0544      2.00000
    143      -4.0092      2.00000
    144      -3.9769      2.00000
    145      -3.8746      2.00000
    146      -3.7392      2.00000
    147      -3.7385      2.00000
    148      -3.5986      2.00000
    149      -3.5979      2.00000
    150      -3.4157      2.00000
    151      -3.4125      2.00000
    152      -3.4031      2.00000
    153      -3.3982      2.00000
    154      -3.3972      2.00000
    155      -3.3963      2.00000
    156      -3.3942      2.00000
    157      -3.3659      2.00000
    158      -3.3553      2.00000
    159      -3.3537      2.00000
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    358       4.8291     -0.00000
    359       4.9525     -0.00000
    360       4.9538     -0.00000
    361       4.9934     -0.00000
    362       4.9946     -0.00000
    363       4.9947     -0.00000
    364       4.9958     -0.00000
    365       4.9993     -0.00000
    366       5.0018     -0.00000
    367       5.1284     -0.00000
    368       5.1298     -0.00000
    369       5.1316     -0.00000
    370       5.1326     -0.00000
    371       5.1518     -0.00000
    372       5.1547     -0.00000
    373       5.3200     -0.00000
    374       5.3227     -0.00000
    375       5.3558     -0.00000
    376       5.3568     -0.00000
    377       5.3576     -0.00000
    378       5.3578     -0.00000
    379       5.4151     -0.00000
    380       5.4171     -0.00000
    381       5.4182     -0.00000
    382       5.4192     -0.00000
    383       5.6466     -0.00000
    384       5.6479     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.863  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.525  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.003  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.902  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.003   2.893  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23691.01704-33780.50168 24110.16862    50.60353   -48.67325   101.96302
  Hartree 30561.38624-24608.23607 29856.73232    32.59465   -46.78815    72.38359
  E(xc)   -2173.96270 -2177.28581 -2170.89914     0.06229     0.02623     0.07096
  Local  -61678.57897 50880.80060-61302.63500   -81.11237    96.45907  -172.14110
  n-local  2964.81250  2971.91255  2982.75162     0.58728     0.05111     0.81897
  augment  -398.09279  -385.38259  -397.79970    -0.08356    -0.02925    -0.09732
  Kinetic  6765.54179  6816.48679  6608.53495    -2.52075    -1.10178    -3.02733
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.5258751    -19.8551990    -50.7953177      0.1310807     -0.0560316     -0.0292080
  in kB       -2.4510924     -8.8070987    -22.5310951      0.0581430     -0.0248537     -0.0129557
  external PRESSURE =     -11.2630954 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.113E-01 0.273E+02 0.169E+01   0.105E-01 -.273E+02 -.174E+01   0.250E-02 -.410E-01 0.713E-01   0.412E-04 0.317E-03 -.253E-03
   -.124E-01 -.162E+02 0.172E+01   0.109E-01 0.161E+02 -.168E+01   0.192E-02 0.597E-01 -.704E-01   -.520E-05 0.449E-07 -.119E-03
   -.361E-01 0.273E+02 0.157E+01   0.330E-01 -.272E+02 -.152E+01   0.408E-02 -.513E-01 -.770E-01   0.717E-04 0.246E-03 -.935E-04
   -.271E-01 -.165E+02 0.836E+00   0.263E-01 0.165E+02 -.877E+00   0.205E-02 0.564E-01 0.722E-01   0.198E-04 -.118E-03 -.488E-04
   0.170E+01 -.150E+03 -.370E+02   -.166E+01 0.148E+03 0.383E+02   -.412E-01 0.144E+01 -.130E+01   0.120E-03 0.660E-03 0.553E-03
   0.229E+01 0.166E+03 0.610E+02   -.230E+01 -.164E+03 -.623E+02   -.208E-02 -.145E+01 0.122E+01   0.507E-03 -.355E-02 0.127E-02
   0.183E+01 -.143E+03 0.655E+02   -.183E+01 0.142E+03 -.667E+02   -.243E-01 0.138E+01 0.125E+01   -.444E-05 -.498E-03 0.105E-02
   0.278E+01 0.169E+03 -.481E+02   -.273E+01 -.167E+03 0.494E+02   -.663E-01 -.144E+01 -.126E+01   0.359E-03 -.184E-02 -.865E-03
   0.850E-01 0.108E+03 0.640E+01   -.664E-01 -.109E+03 -.700E+01   -.234E-01 0.291E+00 0.635E+00   0.194E-03 0.626E-03 -.200E-03
   0.107E+00 -.101E+03 0.379E+01   -.825E-01 0.101E+03 -.322E+01   -.217E-01 -.262E+00 -.590E+00   0.229E-04 -.224E-02 -.884E-04
   0.186E-01 0.106E+03 0.179E+01   0.506E-02 -.107E+03 -.123E+01   -.313E-01 0.341E+00 -.556E+00   0.466E-03 0.507E-03 -.299E-03
   0.106E+00 -.103E+03 0.472E+01   -.832E-01 0.103E+03 -.527E+01   -.249E-01 -.310E+00 0.572E+00   -.117E-03 -.208E-02 0.915E-04
   -.458E-01 -.587E+02 0.324E+01   0.386E-01 0.587E+02 -.324E+01   0.692E-02 0.872E-02 0.547E-01   -.570E-05 -.569E-03 -.213E-03
   0.333E-01 0.710E+02 0.244E+01   -.364E-01 -.710E+02 -.243E+01   0.831E-02 0.294E-01 -.641E-01   0.369E-04 0.640E-03 -.376E-03
   -.387E-01 -.573E+02 0.345E+01   0.362E-01 0.572E+02 -.347E+01   0.485E-02 0.322E-01 -.307E-01   0.175E-03 -.250E-03 -.230E-05
   -.215E-01 0.719E+02 0.107E+01   0.182E-01 -.718E+02 -.104E+01   0.647E-02 -.434E-01 0.442E-02   0.951E-04 0.492E-03 -.183E-03
   -.152E-01 0.273E+02 -.829E+00   0.135E-01 -.273E+02 0.794E+00   0.215E-02 -.637E-01 0.652E-01   0.605E-04 0.263E-03 0.166E-03
   -.188E-01 -.144E+02 0.206E+00   0.188E-01 0.143E+02 -.170E+00   0.154E-02 0.543E-01 -.640E-01   0.423E-04 -.160E-03 0.587E-04
   -.852E-02 0.275E+02 -.143E+01   0.107E-01 -.274E+02 0.147E+01   -.415E-04 -.616E-01 -.681E-01   0.427E-04 0.177E-03 0.178E-03
   -.215E-01 -.146E+02 0.113E+01   0.196E-01 0.146E+02 -.118E+01   0.230E-02 0.589E-01 0.764E-01   0.836E-04 0.465E-04 -.300E-04
   0.253E+00 -.132E+03 -.578E+02   -.273E+00 0.131E+03 0.590E+02   0.218E-01 0.139E+01 -.126E+01   -.158E-03 0.115E-02 -.120E-02
   0.190E+01 0.150E+03 0.517E+02   -.187E+01 -.149E+03 -.530E+02   -.276E-01 -.142E+01 0.131E+01   -.344E-03 0.836E-05 -.118E-02
   0.187E+01 -.141E+03 0.398E+02   -.183E+01 0.139E+03 -.411E+02   -.398E-01 0.143E+01 0.128E+01   0.448E-03 0.310E-03 0.299E-03
   0.222E+01 0.153E+03 -.475E+02   -.221E+01 -.151E+03 0.487E+02   -.145E-01 -.135E+01 -.124E+01   -.116E-03 0.501E-03 -.284E-03
   0.527E-01 0.105E+03 -.184E+00   -.283E-01 -.105E+03 -.371E+00   -.260E-01 0.305E+00 0.566E+00   0.239E-03 0.111E-02 0.924E-04
   -.215E+00 -.894E+02 -.112E+01   0.233E+00 0.897E+02 0.168E+01   -.193E-01 -.334E+00 -.569E+00   -.203E-04 -.722E-03 -.554E-03
   0.193E+00 0.107E+03 -.584E+01   -.161E+00 -.107E+03 0.639E+01   -.338E-01 0.339E+00 -.554E+00   -.244E-04 0.124E-02 0.313E-03
   0.350E-01 -.914E+02 0.621E+01   -.634E-02 0.917E+02 -.678E+01   -.406E-01 -.318E+00 0.579E+00   0.272E-03 -.898E-03 0.355E-05
   -.668E-01 -.555E+02 -.161E+01   0.556E-01 0.555E+02 0.164E+01   0.115E-01 0.472E-01 0.168E-01   -.444E-04 -.695E-03 0.136E-03
   -.518E-03 0.687E+02 0.213E+00   -.603E-03 -.686E+02 -.231E+00   0.529E-02 -.377E-01 -.260E-01   0.564E-04 0.818E-03 0.103E-03
   -.203E-01 -.567E+02 -.263E+01   0.167E-01 0.566E+02 0.261E+01   0.469E-02 0.406E-01 -.180E-01   0.526E-04 -.590E-03 0.108E-03
   -.169E-01 0.690E+02 0.104E+01   0.154E-01 -.690E+02 -.102E+01   0.939E-02 -.481E-01 0.139E-01   0.314E-03 0.596E-03 -.439E-04
   -.164E-02 0.277E+02 -.963E+00   0.145E-02 -.277E+02 0.925E+00   0.141E-02 -.547E-01 0.781E-01   0.208E-04 0.957E-04 0.431E-04
   -.624E-02 -.159E+02 -.184E+01   0.538E-02 0.158E+02 0.187E+01   0.134E-02 0.647E-01 -.700E-01   0.363E-04 -.351E-03 0.570E-04
   -.140E-01 0.277E+02 -.338E-01   0.132E-01 -.277E+02 0.722E-01   0.207E-02 -.462E-01 -.767E-01   0.304E-04 0.111E-03 -.697E-04
   -.979E-02 -.153E+02 -.207E+01   0.107E-01 0.152E+02 0.203E+01   0.113E-03 0.490E-01 0.792E-01   0.203E-04 -.254E-03 0.636E-04
   0.208E+01 -.160E+03 -.603E+02   -.208E+01 0.158E+03 0.616E+02   -.583E-02 0.141E+01 -.132E+01   -.197E-04 -.586E-03 -.515E-03
   0.236E+01 0.163E+03 0.436E+02   -.235E+01 -.162E+03 -.449E+02   -.646E-02 -.138E+01 0.130E+01   0.390E-03 -.605E-03 0.112E-02
   0.252E+01 -.163E+03 0.505E+02   -.250E+01 0.161E+03 -.518E+02   -.188E-02 0.140E+01 0.128E+01   -.187E-03 -.154E-02 -.646E-03
   0.238E+01 0.160E+03 -.607E+02   -.237E+01 -.158E+03 0.620E+02   -.155E-01 -.143E+01 -.129E+01   0.827E-04 -.172E-03 -.276E-03
   0.284E+00 0.112E+03 -.215E+00   -.251E+00 -.112E+03 -.318E+00   -.424E-01 0.322E+00 0.521E+00   0.181E-03 0.106E-02 0.378E-03
   0.135E+00 -.995E+02 -.856E+01   -.104E+00 0.998E+02 0.911E+01   -.383E-01 -.294E+00 -.547E+00   0.276E-03 -.127E-02 -.166E-03
   0.858E-01 0.113E+03 -.213E+01   -.779E-01 -.113E+03 0.267E+01   -.103E-01 0.342E+00 -.546E+00   0.165E-03 0.578E-03 0.189E-03
   0.210E-01 -.960E+02 -.507E+01   -.111E-01 0.963E+02 0.451E+01   -.102E-01 -.340E+00 0.558E+00   -.112E-03 -.119E-02 -.189E-04
   0.229E-01 -.609E+02 -.233E+01   -.231E-01 0.608E+02 0.235E+01   0.297E-02 0.255E-01 0.449E-01   0.257E-04 -.753E-03 0.117E-03
   0.450E-01 0.714E+02 -.201E+01   -.450E-01 -.713E+02 0.197E+01   0.464E-02 -.741E-01 0.254E-02   0.870E-04 0.754E-03 0.126E-03
   -.538E-01 -.616E+02 -.195E+00   0.426E-01 0.615E+02 0.173E+00   0.131E-01 0.455E-01 -.338E-01   0.193E-04 -.740E-03 0.230E-03
   -.767E-02 0.706E+02 -.257E+01   -.328E-02 -.705E+02 0.260E+01   0.118E-01 -.653E-01 0.216E-01   0.662E-05 0.656E-03 0.185E-03
   0.128E-01 0.274E+02 0.171E+01   -.132E-01 -.274E+02 -.174E+01   0.256E-02 -.506E-01 0.605E-01   -.222E-04 0.191E-03 -.244E-03
   0.107E-01 -.162E+02 0.171E+01   -.116E-01 0.162E+02 -.168E+01   0.174E-02 0.591E-01 -.626E-01   -.936E-05 0.875E-04 -.753E-04
   0.359E-01 0.273E+02 0.157E+01   -.350E-01 -.272E+02 -.152E+01   0.117E-02 -.457E-01 -.787E-01   -.533E-04 0.286E-03 -.144E-03
   0.279E-01 -.165E+02 0.839E+00   -.271E-01 0.165E+02 -.881E+00   0.704E-03 0.563E-01 0.718E-01   -.283E-04 -.914E-04 -.554E-04
   0.410E+01 -.150E+03 -.366E+02   -.407E+01 0.148E+03 0.379E+02   -.185E-01 0.137E+01 -.132E+01   0.537E-04 -.167E-02 0.136E-02
   0.319E+01 0.165E+03 0.595E+02   -.317E+01 -.163E+03 -.608E+02   -.736E-02 -.133E+01 0.128E+01   0.199E-03 0.117E-02 -.130E-02
   0.330E+01 -.140E+03 0.659E+02   -.332E+01 0.139E+03 -.672E+02   0.531E-01 0.147E+01 0.134E+01   0.327E-03 0.142E-02 0.199E-02
   0.293E+01 0.168E+03 -.475E+02   -.295E+01 -.167E+03 0.488E+02   0.409E-01 -.141E+01 -.130E+01   -.393E-03 -.126E-02 -.229E-03
   0.366E+00 0.109E+03 0.673E+01   -.349E+00 -.109E+03 -.724E+01   -.194E-01 0.343E+00 0.508E+00   -.159E-04 0.452E-03 -.531E-03
   0.458E+00 -.101E+03 0.367E+01   -.433E+00 0.101E+03 -.314E+01   -.283E-01 -.307E+00 -.541E+00   -.245E-04 -.222E-02 0.518E-03
   0.465E+00 0.106E+03 0.205E+01   -.443E+00 -.106E+03 -.148E+01   -.696E-02 0.331E+00 -.561E+00   -.419E-03 0.454E-03 -.393E-03
   0.518E+00 -.103E+03 0.473E+01   -.483E+00 0.103E+03 -.529E+01   -.380E-01 -.306E+00 0.570E+00   0.283E-04 -.211E-02 -.853E-05
   0.583E-01 -.590E+02 0.344E+01   -.694E-01 0.589E+02 -.340E+01   0.101E-01 0.703E-01 -.189E-02   -.413E-04 -.235E-03 -.251E-03
   0.364E-01 0.714E+02 0.210E+01   -.507E-01 -.713E+02 -.216E+01   0.129E-01 -.777E-01 0.217E-01   0.100E-03 0.124E-03 -.133E-03
   0.715E-01 -.572E+02 0.348E+01   -.832E-01 0.571E+02 -.350E+01   0.883E-02 0.414E-01 -.280E-01   -.203E-03 -.350E-03 -.213E-03
   0.107E+00 0.719E+02 0.106E+01   -.116E+00 -.718E+02 -.103E+01   0.114E-01 -.390E-01 0.150E-01   -.137E-03 0.413E-03 -.130E-03
   0.150E-01 0.274E+02 -.828E+00   -.157E-01 -.273E+02 0.788E+00   0.269E-02 -.573E-01 0.700E-01   -.661E-04 0.231E-03 0.387E-04
   0.201E-01 -.144E+02 0.208E+00   -.195E-01 0.143E+02 -.172E+00   0.122E-02 0.571E-01 -.642E-01   -.508E-04 -.157E-04 0.135E-03
   0.993E-02 0.274E+02 -.143E+01   -.130E-01 -.274E+02 0.147E+01   0.420E-02 -.583E-01 -.681E-01   -.411E-04 0.325E-03 0.135E-03
   0.201E-01 -.146E+02 0.114E+01   -.211E-01 0.146E+02 -.118E+01   0.171E-02 0.621E-01 0.770E-01   -.914E-04 -.219E-04 0.205E-04
   0.497E+01 -.135E+03 -.574E+02   -.496E+01 0.133E+03 0.587E+02   -.530E-02 0.134E+01 -.128E+01   0.435E-03 -.637E-03 -.253E-03
   0.370E+01 0.151E+03 0.515E+02   -.369E+01 -.150E+03 -.528E+02   -.309E-02 -.142E+01 0.131E+01   0.113E-03 0.529E-03 -.853E-03
   0.389E+01 -.137E+03 0.386E+02   -.388E+01 0.135E+03 -.399E+02   -.107E-01 0.141E+01 0.133E+01   -.453E-03 0.162E-03 -.386E-03
   0.325E+01 0.151E+03 -.472E+02   -.323E+01 -.149E+03 0.484E+02   -.535E-02 -.142E+01 -.128E+01   0.545E-03 -.215E-02 -.134E-02
   0.448E+00 0.105E+03 -.158E+00   -.430E+00 -.105E+03 -.382E+00   -.207E-01 0.334E+00 0.534E+00   -.312E-03 0.111E-02 -.199E-03
   0.664E+00 -.901E+02 -.120E+01   -.650E+00 0.904E+02 0.175E+01   -.150E-01 -.335E+00 -.543E+00   -.211E-04 -.719E-03 -.120E-03
   0.360E+00 0.106E+03 -.577E+01   -.340E+00 -.106E+03 0.633E+01   -.191E-01 0.339E+00 -.571E+00   0.926E-04 0.114E-02 0.272E-03
   0.538E+00 -.906E+02 0.627E+01   -.509E+00 0.909E+02 -.682E+01   -.249E-01 -.297E+00 0.565E+00   -.283E-03 -.791E-03 0.238E-03
   0.717E-01 -.557E+02 -.155E+01   -.871E-01 0.556E+02 0.158E+01   0.134E-01 0.607E-01 0.831E-02   0.206E-04 -.330E-03 -.233E-03
   0.705E-01 0.689E+02 0.163E+00   -.815E-01 -.688E+02 -.200E+00   0.118E-01 -.703E-01 0.502E-02   -.143E-03 0.779E-03 0.121E-05
   0.984E-01 -.566E+02 -.268E+01   -.100E+00 0.565E+02 0.266E+01   0.574E-02 0.552E-01 -.113E-01   -.111E-03 -.567E-03 -.124E-03
   0.820E-01 0.690E+02 0.988E+00   -.973E-01 -.689E+02 -.978E+00   0.999E-02 -.470E-01 0.232E-01   -.169E-03 0.743E-03 0.817E-04
   0.320E-02 0.278E+02 -.971E+00   -.480E-02 -.277E+02 0.928E+00   0.329E-02 -.550E-01 0.812E-01   -.163E-04 0.101E-03 0.600E-05
   0.786E-02 -.159E+02 -.183E+01   -.800E-02 0.158E+02 0.188E+01   0.109E-02 0.599E-01 -.760E-01   -.353E-04 -.325E-03 0.137E-03
   0.154E-01 0.277E+02 -.330E-01   -.155E-01 -.277E+02 0.706E-01   0.229E-02 -.491E-01 -.748E-01   -.264E-04 0.118E-03 -.548E-04
   0.115E-01 -.153E+02 -.208E+01   -.127E-01 0.152E+02 0.204E+01   0.221E-02 0.531E-01 0.792E-01   -.352E-04 -.291E-03 0.833E-04
   0.308E+01 -.160E+03 -.604E+02   -.308E+01 0.159E+03 0.617E+02   -.411E-02 0.140E+01 -.127E+01   0.106E-03 -.532E-03 -.972E-03
   0.285E+01 0.164E+03 0.438E+02   -.284E+01 -.162E+03 -.451E+02   -.702E-02 -.137E+01 0.128E+01   -.236E-03 0.116E-02 -.116E-04
   0.329E+01 -.162E+03 0.503E+02   -.326E+01 0.161E+03 -.516E+02   -.280E-01 0.142E+01 0.130E+01   0.161E-03 -.279E-03 0.118E-03
   0.319E+01 0.159E+03 -.611E+02   -.317E+01 -.157E+03 0.624E+02   -.279E-01 -.144E+01 -.128E+01   -.184E-04 -.754E-03 -.483E-03
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 -----------------------------------------------------------------------------------------------
   0.461E+03 -.467E+00 -.147E+01   0.355E-12 0.542E-11 -.142E-13   -.461E+03 0.662E+00 0.156E+01   0.700E-01 -.341E-01 -.697E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.001767     -0.000737      0.026978
      0.00000     12.39458      3.05075         0.000353      0.012273     -0.027439
      1.93346     10.46111      5.78509         0.001074     -0.011597     -0.033347
      1.93346     12.39458      1.68358         0.001284      0.015929      0.030659
      0.03201     18.24213      4.40738         0.003816      0.008650     -0.013592
      0.03240      4.61308      3.06701        -0.005303      0.004113     -0.015248
      1.96514     18.24359      5.79759        -0.019960      0.008461     -0.002667
      1.96323      4.60903      1.67169        -0.017017     -0.020622      0.003086
      0.00765      6.59410      4.40217        -0.004647     -0.022209      0.030781
      0.00148     16.26227      3.06478         0.002335      0.035901     -0.020422
      1.94040      6.59014      5.79595        -0.007121      0.005646      0.001412
      1.93517     16.26452      1.67132        -0.001886      0.007152      0.016961
      0.00000     14.32804      4.41792        -0.000254     -0.044818      0.051868
      0.00000      8.52765      3.05075         0.005261      0.073698     -0.062289
      1.93346     14.32804      5.78509         0.002452     -0.042216     -0.047268
      1.93346      8.52765      1.68358         0.003288      0.035839      0.040554
      0.00000     10.46111      9.88659         0.000568     -0.013253      0.029191
      0.00000     12.39458      8.51942         0.001566      0.013986     -0.028036
      1.93346     10.46111     11.25376         0.002221     -0.016857     -0.027766
      1.93346     12.39458      7.15225         0.000477      0.015411      0.030853
      0.02861     18.24109      9.87680         0.001885      0.009446      0.011130
      0.03562      4.61282      8.52590        -0.002113     -0.005208      0.015613
      1.96038     18.24036     11.26813         0.000458      0.011700     -0.003695
      1.96970      4.61319      7.13986        -0.003762      0.004371      0.006403
      0.00598      6.58897      9.87158        -0.001318     -0.005138      0.010956
      0.00283     16.26628      8.53221        -0.001347     -0.021694     -0.009236
      1.93799      6.58847     11.26655        -0.001861      0.004359     -0.010644
      1.93666     16.26481      7.13911        -0.011633      0.009595      0.012533
      0.00000     14.32804      9.88659         0.000200     -0.029882      0.042829
      0.00000      8.52765      8.51942         0.004233      0.027803     -0.044703
      1.93346     14.32804     11.25376         0.001159     -0.039594     -0.039371
      1.93346      8.52765      7.15225         0.008244      0.039608      0.035940
      0.00000     10.46111     15.35526         0.001253     -0.012864      0.039152
      0.00000     12.39458     13.98809         0.000531      0.015799     -0.033210
      1.93346     10.46111      0.31642         0.001324     -0.007221     -0.038867
      1.93346     12.39458     12.62092         0.001054      0.012939      0.037207
      0.03435     18.24149     15.34686        -0.009217      0.005914     -0.004103
      0.03629      4.61286     13.99612         0.001036     -0.000255     -0.005575
      1.96697     18.24261      0.32924         0.015230      0.002891     -0.008735
      1.96972      4.61002     12.60724        -0.001083      0.001935      0.011956
      0.00785      6.58827     15.34501        -0.009746      0.004595     -0.011866
      0.00568     16.26497     14.00219        -0.006765     -0.000251      0.004161
      1.93949      6.58722      0.33172        -0.002168      0.024402      0.000462
      1.93764     16.26394     12.61034        -0.000452     -0.010786     -0.007752
      0.00000     14.32804     15.35526         0.002727     -0.039727      0.060947
      0.00000      8.52765     13.98809         0.004731      0.023279     -0.032501
      1.93346     14.32804      0.31642         0.001880     -0.031088     -0.055258
      1.93346      8.52765     12.62092         0.000874      0.019000      0.053089
      3.86693     10.46111      4.41792         0.002161     -0.004978      0.035413
      3.86693     12.39458      3.05075         0.000860      0.014771     -0.035282
      5.80039     10.46111      5.78509         0.002075     -0.009181     -0.030451
      5.80039     12.39458      1.68358         0.001398      0.015104      0.029531
      3.89884     18.24740      4.41054         0.003832      0.004462      0.008303
      3.89670      4.60521      3.05673         0.013895      0.003007     -0.026294
      5.83076     18.24114      5.79718         0.031679      0.015522     -0.001807
      5.83331      4.61058      1.67525         0.025723     -0.006132      0.003847
      3.87105      6.58219      4.40068        -0.002764      0.050939     -0.004384
      3.86843     16.26918      3.06569        -0.003461     -0.017057     -0.018857
      5.80424      6.59390      5.79111         0.014773     -0.002129      0.011093
      5.80183     16.26390      1.67187        -0.003238      0.007400      0.011560
      3.86693     14.32804      4.41792        -0.001013     -0.010542      0.039348
      3.86693      8.52765      3.05075        -0.001254      0.010353     -0.039364
      5.80039     14.32804      5.78509        -0.003069     -0.042921     -0.047087
      5.80039      8.52765      1.68358         0.002649      0.037154      0.043681
      3.86693     10.46111      9.88659         0.001928     -0.014885      0.030337
      3.86693     12.39458      8.51942         0.001800      0.014484     -0.028132
      5.80039     10.46111     11.25376         0.001141     -0.014582     -0.025451
      5.80039     12.39458      7.15225         0.000577      0.015460      0.029894
      3.89503     18.24097      9.88396         0.004908      0.002800      0.006247
      3.90088      4.61208      8.52919         0.007386      0.001855     -0.000092
      5.83117     18.24015     11.26610         0.003238      0.003691      0.009257
      5.83307      4.62199      7.14183         0.007331     -0.002776      0.002762
      3.87162      6.58780      9.87444        -0.002929      0.012113     -0.005722
      3.86847     16.26886      8.53303        -0.001398     -0.032455      0.007874
      5.80646      6.59098     11.26476         0.000793      0.001414     -0.006539
      5.80208     16.26364      7.14082         0.003315      0.018920      0.009730
      3.86693     14.32804      9.88659        -0.002082     -0.017951      0.036785
      3.86693      8.52765      8.51942         0.000691      0.017532     -0.031683
      5.80039     14.32804     11.25376         0.003646     -0.033846     -0.036245
      5.80039      8.52765      7.15225        -0.005502      0.045560      0.031896
      3.86693     10.46111     15.35526         0.001689     -0.012769      0.037405
      3.86693     12.39458     13.98809         0.000932      0.016168     -0.032055
      5.80039     10.46111      0.31642         0.002125     -0.005752     -0.037688
      5.80039     12.39458     12.62092         0.000940      0.013114      0.036380
      3.89877     18.24160     15.34435         0.005161     -0.003368      0.006596
      3.90287      4.61339     13.99548         0.000680      0.001692      0.001697
      5.83339     18.23900      0.32578         0.001035      0.004464     -0.007065
      5.83770      4.61560     12.60849        -0.005039     -0.006387      0.001949
      3.87318      6.58805     15.34643         0.001582      0.007985     -0.022363
      3.87184     16.26459     14.00012        -0.005213      0.002168      0.013297
      5.80765      6.58829      0.33140        -0.000019      0.002368     -0.003300
      5.80635     16.26448     12.61092        -0.006537     -0.006524     -0.008930
      3.86693     14.32804     15.35526         0.001140     -0.038216      0.052794
      3.86693      8.52765     13.98809         0.001183      0.017578     -0.025429
      5.80039     14.32804      0.31642        -0.004717     -0.033131     -0.054942
      5.80039      8.52765     12.62092         0.002739      0.028061      0.053602
      7.36989     24.92378      8.60228         0.059200     -0.044032     -0.056062
      0.11370      3.32670      4.16324        -0.010520     -0.037163     -0.004577
      2.04383      3.31398      0.58519         0.032490     -0.019646      0.023221
      0.11733      3.31014      9.60463         0.030274      0.009774     -0.023729
      2.05385      3.31538      6.05813        -0.014474     -0.030474     -0.011702
      0.11694      3.30876     15.07269         0.001290     -0.010739     -0.001610
      2.05307      3.30976     11.52710         0.007349     -0.016470      0.002423
      3.98244      3.30089      4.13091        -0.009991     -0.000494      0.041665
      5.92292      3.31228      0.59142         0.001299     -0.002063      0.020568
      3.98803      3.30695      9.60396         0.010129      0.002570     -0.001298
      5.91566      3.32179      6.06026        -0.024032     -0.024351     -0.038599
      3.98516      3.31129     15.07434        -0.002614     -0.009334      0.005161
      5.92174      3.31605     11.52640         0.009934     -0.000489      0.004506
      0.11633     19.53814      3.32007         0.014680     -0.005275      0.040415
      2.04279     19.54092      6.88046         0.012781      0.020464      0.003429
      0.10794     19.54469      8.80012         0.003123      0.004376     -0.001582
      2.04396     19.54034     12.34957         0.019695     -0.003563     -0.020609
      0.11393     19.54462     14.26826         0.024068     -0.003173      0.019478
      2.05381     19.54269      1.40949         0.007667      0.004719     -0.023237
      3.98566     19.55305      3.33660         0.012165     -0.018825      0.000243
      5.91573     19.54152      6.88071        -0.028163      0.003143      0.004237
      3.98028     19.54675      8.81037         0.001673      0.006286     -0.020555
      5.91655     19.54398     12.34368         0.010199      0.001261     -0.013138
      3.98086     19.54193     14.26348         0.014719      0.000664      0.012939
      5.91930     19.54098      1.40476         0.004142      0.009312     -0.005062
      7.09171      3.25792      4.82182         0.010383      0.000999     -0.035688
      1.29075      3.23943     -0.07203        -0.022301      0.005658     -0.000578
      7.10074      3.24125     10.26464        -0.034357     -0.005562      0.006798
      1.29132      3.23801      5.40977         0.029067      0.011453      0.007106
      7.09712      3.23441     15.72948        -0.008502      0.004414     -0.008068
      1.29783      3.23380     10.87283        -0.004514      0.002476     -0.000493
      3.22763      3.23121      4.78751         0.008989     -0.013620     -0.001867
      5.16547      3.23920     -0.05964        -0.023888     -0.015031     -0.022018
      3.23392      3.22918     10.25924        -0.008893      0.001809     -0.002288
      5.16358      3.24747      5.40068        -0.002397     -0.011833      0.029220
      3.22569      3.23433     15.72373         0.009975      0.002185      0.001094
      5.16948      3.24349     10.86790        -0.018264     -0.006634      0.009205
      7.09686     19.61031      2.66285        -0.021867     -0.001139      0.002416
      1.28426     19.62114      7.53080         0.012844     -0.007737     -0.006434
      7.09056     19.61177      8.13877        -0.008133      0.004063      0.016555
      1.29019     19.61538     13.00579        -0.018772      0.000145      0.001431
      7.09465     19.61864     13.61203        -0.029655     -0.002862     -0.007367
      1.29579     19.61999      2.06040        -0.009515     -0.005126      0.014752
      3.23137     19.62462      2.68148        -0.015506      0.010136     -0.014807
      5.15976     19.61445      7.53549         0.001371      0.002354     -0.016252
      3.22175     19.62521      8.16117        -0.001977      0.006103     -0.012772
      5.16156     19.61771     12.99838        -0.018434      0.004517      0.004924
      3.22431     19.61476     13.61023        -0.014110      0.004213     -0.010761
      5.16673     19.61828      2.06092        -0.026818      0.004114      0.003314
      6.89172     26.99651     10.47880        -0.003419     -0.025642     -0.031514
      5.42035     26.27936     11.19264         0.016972     -0.014503     -0.036637
      7.00154     26.04277     11.98096        -0.023062     -0.007777     -0.057285
      6.83632     23.62526     11.89375        -0.019305      0.014094     -0.051281
      5.24299     23.65901     11.09588         0.004542      0.013526     -0.033293
      6.60981     22.80518     10.32831         0.002954      0.011975     -0.037088
      6.55531     27.14264      7.02983         0.024728      0.038794      0.059571
      6.29980     26.32088      5.47207         0.001281      0.007117     -0.020383
      4.94721     26.48302      6.61915        -0.010937     -0.004426      0.032995
      4.77417     23.84555      6.52434        -0.004644      0.003668      0.030486
      6.14035     23.91523      5.38376        -0.000659     -0.006499     -0.025099
      6.28151     22.95509      6.87398         0.026413     -0.067191      0.062886
      0.49375     26.14686      8.57056         0.017622     -0.000760     -0.003047
      0.31322     23.59534      8.47801         0.010565      0.026054     -0.001908
      6.73770     24.90837     10.21499        -0.005122      0.002087      0.028776
      6.43870     25.04039      7.14427        -0.036816      0.010747      0.002225
      6.49784     26.10782     10.99436        -0.008329      0.097617      0.057282
      6.33447     23.69919     10.90690        -0.012348     -0.093285      0.061871
      6.03773     26.30330      6.54702        -0.004940     -0.059992      0.005107
      5.87929     23.88780      6.45867        -0.019702      0.073590     -0.000857
 -----------------------------------------------------------------------------------
    total drift:                               -0.001898      0.160774      0.083429


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7750690543 eV

  energy  without entropy=     -902.8657463186  energy(sigma->0) =     -902.80529481
 
 d Force = 0.8152067E-03[ 0.189E-04, 0.161E-02]  d Energy = 0.8005816E-03 0.146E-04
 d Force = 0.5632607E+01[ 0.565E+01, 0.561E+01]  d Ewald  = 0.5632617E+01-0.106E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.9373107E-03  (-0.3848905E-01)
 number of electron     595.9999827 magnetization 
 augmentation part       -4.7237353 magnetization 

  free energy =  -0.902775998170E+03  energy without entropy=  -0.902865897205E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8486935E-03  (-0.9645939E-03)
 number of electron     595.9999827 magnetization 
 augmentation part       -4.7232504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9368
  0.9368

  free energy =  -0.902776846863E+03  energy without entropy=  -0.902868953722E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.3088666E-05  (-0.3665134E-04)
 number of electron     595.9999827 magnetization 
 augmentation part       -4.7248899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8594
  1.1391  0.5797

  free energy =  -0.902776849952E+03  energy without entropy=  -0.902864883018E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4118820E-04  (-0.2233882E-04)
 number of electron     595.9999827 magnetization 
 augmentation part       -4.7229813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2193
  2.3316  0.9763  0.3499

  free energy =  -0.902776808764E+03  energy without entropy=  -0.902869067161E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1836191E-04  (-0.1221590E-04)
 number of electron     595.9999827 magnetization 
 augmentation part       -4.7237538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1354
  2.3580  0.9158  0.9158  0.3520

  free energy =  -0.902776790402E+03  energy without entropy=  -0.902867435262E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.2197303E-05  (-0.3720367E-05)
 number of electron     595.9999827 magnetization 
 augmentation part       -4.7237538 magnetization 

  free energy =  -0.902776792599E+03  energy without entropy=  -0.902867407830E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6463       2 -87.6472       3 -87.6467       4 -87.6479       5 -88.0252
       6 -88.0287       7 -88.0194       8 -88.0293       9 -87.6287      10 -87.6285
      11 -87.6317      12 -87.6305      13 -87.6544      14 -87.6524      15 -87.6550
      16 -87.6549      17 -87.6496      18 -87.6477      19 -87.6487      20 -87.6469
      21 -88.0227      22 -88.0252      23 -88.0226      24 -88.0224      25 -87.6311
      26 -87.6312      27 -87.6303      28 -87.6291      29 -87.6555      30 -87.6585
      31 -87.6545      32 -87.6561      33 -87.6474      34 -87.6481      35 -87.6472
      36 -87.6473      37 -88.0260      38 -88.0281      39 -88.0243      40 -88.0272
      41 -87.6352      42 -87.6309      43 -87.6328      44 -87.6288      45 -87.6562
      46 -87.6578      47 -87.6556      48 -87.6571      49 -87.6494      50 -87.6495
      51 -87.6460      52 -87.6476      53 -88.0253      54 -88.0277      55 -88.0285
      56 -88.0281      57 -87.6365      58 -87.6345      59 -87.6327      60 -87.6306
      61 -87.6571      62 -87.6578      63 -87.6561      64 -87.6561      65 -87.6483
      66 -87.6478      67 -87.6482      68 -87.6466      69 -88.0199      70 -88.0269
      71 -88.0199      72 -88.0254      73 -87.6316      74 -87.6309      75 -87.6309
      76 -87.6322      77 -87.6554      78 -87.6568      79 -87.6556      80 -87.6565
      81 -87.6468      82 -87.6469      83 -87.6475      84 -87.6471      85 -88.0233
      86 -88.0250      87 -88.0251      88 -88.0249      89 -87.6346      90 -87.6298
      91 -87.6336      92 -87.6302      93 -87.6544      94 -87.6574      95 -87.6554
      96 -87.6571      97 -86.2152      98 -74.8136      99 -74.8138     100 -74.8194
     101 -74.8077     102 -74.8268     103 -74.8274     104 -74.8263     105 -74.8289
     106 -74.8285     107 -74.8408     108 -74.8172     109 -74.8261     110 -74.8131
     111 -74.8013     112 -74.8081     113 -74.8150     114 -74.8250     115 -74.8157
     116 -74.8225     117 -74.8379     118 -74.8204     119 -74.8220     120 -74.8166
     121 -74.8335     122 -38.1709     123 -38.1936     124 -38.2040     125 -38.1724
     126 -38.2096     127 -38.2172     128 -38.2004     129 -38.2214     130 -38.2146
     131 -38.2212     132 -38.2059     133 -38.2109     134 -38.1959     135 -38.1879
     136 -38.1884     137 -38.1965     138 -38.2109     139 -38.1962     140 -38.2100
     141 -38.2186     142 -38.2113     143 -38.2061     144 -38.1953     145 -38.2280
     146 -34.9776     147 -34.6822     148 -34.7252     149 -34.7191     150 -34.6740
     151 -34.9649     152 -34.9752     153 -34.7379     154 -34.6774     155 -34.6673
     156 -34.7305     157 -34.9670     158 -33.4275     159 -33.4171     160 -66.0410
     161 -66.0284     162 -52.1057     163 -52.0954     164 -52.0905     165 -52.0824
 
 
 
 E-fermi :   2.2482     XC(G=0):  -6.8062     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5100      2.00000
      2     -19.5032      2.00000
      3     -19.4820      2.00000
      4     -19.4779      2.00000
      5     -19.4755      2.00000
      6     -19.4703      2.00000
      7     -19.0214      2.00000
      8     -19.0199      2.00000
      9     -19.0198      2.00000
     10     -19.0178      2.00000
     11     -19.0168      2.00000
     12     -19.0146      2.00000
     13     -19.0146      2.00000
     14     -19.0127      2.00000
     15     -19.0120      2.00000
     16     -19.0113      2.00000
     17     -19.0105      2.00000
     18     -19.0078      2.00000
     19     -18.6042      2.00000
     20     -18.6005      2.00000
     21     -18.5980      2.00000
     22     -18.5976      2.00000
     23     -18.5596      2.00000
     24     -18.5585      2.00000
     25     -15.4235      2.00000
     26     -15.2042      2.00000
     27     -10.4932      2.00000
     28     -10.4415      2.00000
     29     -10.2457      2.00000
     30      -9.9148      2.00000
     31      -9.7762      2.00000
     32      -9.7756      2.00000
     33      -9.4651      2.00000
     34      -9.4643      2.00000
     35      -9.4482      2.00000
     36      -9.0428      2.00000
     37      -9.0426      2.00000
     38      -8.9313      2.00000
     39      -8.7547      2.00000
     40      -8.6214      2.00000
     41      -8.6211      2.00000
     42      -8.4060      2.00000
     43      -8.4048      2.00000
     44      -8.3596      2.00000
     45      -8.2914      2.00000
     46      -8.2896      2.00000
     47      -8.2693      2.00000
     48      -8.2683      2.00000
     49      -8.1304      2.00000
     50      -8.1299      2.00000
     51      -8.1282      2.00000
     52      -8.1278      2.00000
     53      -8.1202      2.00000
     54      -8.1162      2.00000
     55      -8.1156      2.00000
     56      -8.0507      2.00000
     57      -8.0476      2.00000
     58      -8.0322      2.00000
     59      -8.0313      2.00000
     60      -8.0277      2.00000
     61      -8.0274      2.00000
     62      -8.0269      2.00000
     63      -8.0265      2.00000
     64      -7.8182      2.00000
     65      -7.8174      2.00000
     66      -7.8157      2.00000
     67      -7.8155      2.00000
     68      -7.7926      2.00000
     69      -7.7890      2.00000
     70      -7.6885      2.00000
     71      -7.4398      2.00000
     72      -7.4375      2.00000
     73      -7.4041      2.00000
     74      -7.4038      2.00000
     75      -7.4037      2.00000
     76      -7.4022      2.00000
     77      -7.2029      2.00000
     78      -7.2006      2.00000
     79      -7.1926      2.00000
     80      -7.1885      2.00000
     81      -6.9994      2.00000
     82      -6.9930      2.00000
     83      -6.9805      2.00000
     84      -6.8878      2.00000
     85      -6.8871      2.00000
     86      -6.7848      2.00000
     87      -6.7846      2.00000
     88      -6.7839      2.00000
     89      -6.7834      2.00000
     90      -6.4522      2.00000
     91      -6.1910      2.00000
     92      -6.1892      2.00000
     93      -6.1609      2.00000
     94      -6.1567      2.00000
     95      -6.1341      2.00000
     96      -6.0975      2.00000
     97      -6.0933      2.00000
     98      -6.0540      2.00000
     99      -6.0535      2.00000
    100      -6.0534      2.00000
    101      -6.0521      2.00000
    102      -6.0378      2.00000
    103      -5.6943      2.00000
    104      -5.4802      2.00000
    105      -5.4779      2.00000
    106      -5.4353      2.00000
    107      -5.4280      2.00000
    108      -5.3895      2.00000
    109      -5.3893      2.00000
    110      -5.3889      2.00000
    111      -5.3884      2.00000
    112      -5.1242      2.00000
    113      -5.1242      2.00000
    114      -5.1240      2.00000
    115      -5.1240      2.00000
    116      -5.0882      2.00000
    117      -5.0189      2.00000
    118      -5.0181      2.00000
    119      -4.8642      2.00000
    120      -4.8630      2.00000
    121      -4.8606      2.00000
    122      -4.8601      2.00000
    123      -4.6881      2.00000
    124      -4.6879      2.00000
    125      -4.6872      2.00000
    126      -4.6851      2.00000
    127      -4.6779      2.00000
    128      -4.6592      2.00000
    129      -4.6586      2.00000
    130      -4.6580      2.00000
    131      -4.6557      2.00000
    132      -4.5142      2.00000
    133      -4.3918      2.00000
    134      -4.3909      2.00000
    135      -4.3512      2.00000
    136      -4.3497      2.00000
    137      -4.2574      2.00000
    138      -4.1550      2.00000
    139      -4.1518      2.00000
    140      -4.0869      2.00000
    141      -4.0866      2.00000
    142      -4.0545      2.00000
    143      -4.0094      2.00000
    144      -3.9761      2.00000
    145      -3.8743      2.00000
    146      -3.7386      2.00000
    147      -3.7377      2.00000
    148      -3.5984      2.00000
    149      -3.5976      2.00000
    150      -3.4152      2.00000
    151      -3.4124      2.00000
    152      -3.4019      2.00000
    153      -3.3975      2.00000
    154      -3.3962      2.00000
    155      -3.3953      2.00000
    156      -3.3939      2.00000
    157      -3.3648      2.00000
    158      -3.3545      2.00000
    159      -3.3528      2.00000
    160      -3.3526      2.00000
    161      -3.3503      2.00000
    162      -3.3341      2.00000
    163      -3.0947      2.00000
    164      -3.0925      2.00000
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    362       4.9946     -0.00000
    363       4.9948     -0.00000
    364       4.9958     -0.00000
    365       4.9998     -0.00000
    366       5.0019     -0.00000
    367       5.1282     -0.00000
    368       5.1298     -0.00000
    369       5.1311     -0.00000
    370       5.1321     -0.00000
    371       5.1520     -0.00000
    372       5.1541     -0.00000
    373       5.3195     -0.00000
    374       5.3220     -0.00000
    375       5.3558     -0.00000
    376       5.3568     -0.00000
    377       5.3571     -0.00000
    378       5.3575     -0.00000
    379       5.4146     -0.00000
    380       5.4168     -0.00000
    381       5.4177     -0.00000
    382       5.4185     -0.00000
    383       5.6467     -0.00000
    384       5.6478     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.863  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.003  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.902  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.003   2.893  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23687.25263-33773.11453 24100.41916    50.85570   -49.24190   101.79945
  Hartree 30556.78208-24601.88316 29849.25087    32.58488   -47.09827    72.35482
  E(xc)   -2173.91300 -2177.24349 -2170.86207     0.06313     0.02410     0.07247
  Local  -61669.88009 50867.15745-61285.82805   -81.29726    97.26336  -171.96131
  n-local  2964.80693  2971.98763  2982.71335     0.59359     0.05429     0.77993
  augment  -398.11472  -385.39664  -397.77807    -0.08800    -0.02460    -0.09468
  Kinetic  6765.10964  6816.10885  6608.77251    -2.57011    -1.04132    -3.00685
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.6055198    -20.0328925    -50.9612877      0.1419274     -0.0643263     -0.0561625
  in kB       -2.4864201     -8.8859176    -22.6047138      0.0629542     -0.0285330     -0.0249118
  external PRESSURE =     -11.3256838 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.100E-01 0.274E+02 0.169E+01   0.940E-02 -.273E+02 -.173E+01   0.251E-02 -.413E-01 0.713E-01   0.220E-04 0.328E-03 -.566E-04
   -.119E-01 -.162E+02 0.172E+01   0.104E-01 0.161E+02 -.168E+01   0.184E-02 0.593E-01 -.705E-01   -.183E-05 -.110E-03 -.518E-04
   -.327E-01 0.273E+02 0.156E+01   0.296E-01 -.273E+02 -.152E+01   0.409E-02 -.518E-01 -.767E-01   0.119E-03 0.152E-03 -.442E-04
   -.246E-01 -.165E+02 0.836E+00   0.239E-01 0.165E+02 -.878E+00   0.193E-02 0.563E-01 0.721E-01   0.779E-04 -.377E-04 0.469E-04
   0.174E+01 -.149E+03 -.369E+02   -.169E+01 0.148E+03 0.382E+02   -.389E-01 0.144E+01 -.131E+01   0.263E-03 0.165E-02 0.132E-03
   0.230E+01 0.165E+03 0.609E+02   -.230E+01 -.164E+03 -.621E+02   0.158E-02 -.146E+01 0.124E+01   0.220E-03 -.304E-02 0.852E-03
   0.184E+01 -.143E+03 0.654E+02   -.183E+01 0.142E+03 -.667E+02   -.204E-01 0.139E+01 0.125E+01   -.222E-03 0.924E-03 0.915E-03
   0.283E+01 0.168E+03 -.480E+02   -.278E+01 -.167E+03 0.493E+02   -.625E-01 -.144E+01 -.127E+01   0.385E-03 -.191E-02 -.780E-03
   0.838E-01 0.108E+03 0.640E+01   -.657E-01 -.109E+03 -.700E+01   -.234E-01 0.289E+00 0.624E+00   0.117E-03 0.467E-03 0.343E-03
   0.124E+00 -.101E+03 0.379E+01   -.992E-01 0.101E+03 -.322E+01   -.241E-01 -.259E+00 -.583E+00   0.166E-03 -.992E-03 -.336E-03
   0.126E-01 0.106E+03 0.179E+01   0.896E-02 -.107E+03 -.123E+01   -.311E-01 0.336E+00 -.558E+00   0.132E-03 0.721E-03 -.594E-04
   0.111E+00 -.103E+03 0.472E+01   -.888E-01 0.103E+03 -.528E+01   -.231E-01 -.304E+00 0.567E+00   0.812E-04 -.116E-02 0.162E-03
   -.484E-01 -.587E+02 0.324E+01   0.404E-01 0.587E+02 -.325E+01   0.726E-02 0.114E-01 0.529E-01   0.176E-04 -.613E-03 -.333E-04
   0.377E-01 0.711E+02 0.241E+01   -.406E-01 -.710E+02 -.241E+01   0.831E-02 0.243E-01 -.609E-01   0.161E-04 0.814E-03 -.355E-03
   -.384E-01 -.573E+02 0.346E+01   0.352E-01 0.572E+02 -.348E+01   0.499E-02 0.309E-01 -.324E-01   0.144E-03 -.354E-03 0.304E-04
   -.159E-01 0.719E+02 0.105E+01   0.116E-01 -.718E+02 -.102E+01   0.708E-02 -.394E-01 0.816E-02   0.232E-03 0.444E-03 -.173E-03
   -.136E-01 0.274E+02 -.827E+00   0.120E-01 -.273E+02 0.792E+00   0.231E-02 -.637E-01 0.653E-01   0.345E-04 0.132E-03 0.300E-04
   -.177E-01 -.143E+02 0.206E+00   0.178E-01 0.143E+02 -.169E+00   0.143E-02 0.542E-01 -.642E-01   0.202E-04 -.876E-04 0.185E-04
   -.816E-02 0.275E+02 -.142E+01   0.103E-01 -.274E+02 0.146E+01   0.624E-04 -.618E-01 -.677E-01   0.223E-04 0.161E-04 0.434E-04
   -.200E-01 -.146E+02 0.114E+01   0.182E-01 0.146E+02 -.118E+01   0.213E-02 0.590E-01 0.760E-01   0.643E-04 -.462E-04 0.232E-04
   0.259E+00 -.132E+03 -.577E+02   -.280E+00 0.131E+03 0.590E+02   0.269E-01 0.140E+01 -.127E+01   -.874E-05 0.165E-02 -.790E-03
   0.190E+01 0.150E+03 0.517E+02   -.188E+01 -.149E+03 -.530E+02   -.252E-01 -.142E+01 0.131E+01   -.355E-04 0.279E-04 -.609E-03
   0.194E+01 -.141E+03 0.398E+02   -.189E+01 0.139E+03 -.411E+02   -.421E-01 0.143E+01 0.128E+01   0.442E-03 0.958E-03 0.137E-03
   0.221E+01 0.153E+03 -.474E+02   -.220E+01 -.151E+03 0.486E+02   -.113E-01 -.137E+01 -.125E+01   -.291E-03 0.335E-04 -.175E-03
   0.611E-01 0.105E+03 -.177E+00   -.361E-01 -.105E+03 -.376E+00   -.259E-01 0.305E+00 0.565E+00   0.191E-03 0.779E-03 0.235E-03
   -.208E+00 -.894E+02 -.115E+01   0.226E+00 0.897E+02 0.171E+01   -.197E-01 -.324E+00 -.557E+00   -.152E-05 -.576E-03 -.499E-03
   0.188E+00 0.107E+03 -.583E+01   -.158E+00 -.107E+03 0.637E+01   -.298E-01 0.335E+00 -.555E+00   -.130E-03 0.982E-03 0.102E-03
   0.272E-01 -.914E+02 0.621E+01   0.332E-03 0.917E+02 -.678E+01   -.364E-01 -.312E+00 0.579E+00   -.649E-04 -.560E-03 0.278E-03
   -.710E-01 -.555E+02 -.162E+01   0.589E-01 0.555E+02 0.164E+01   0.117E-01 0.466E-01 0.175E-01   -.335E-04 -.416E-03 -.303E-04
   -.318E-03 0.687E+02 0.214E+00   -.248E-02 -.687E+02 -.232E+00   0.644E-02 -.387E-01 -.252E-01   0.331E-04 0.595E-03 0.595E-04
   -.215E-01 -.566E+02 -.262E+01   0.171E-01 0.566E+02 0.260E+01   0.502E-02 0.356E-01 -.219E-01   0.862E-04 -.239E-03 0.288E-04
   -.368E-02 0.691E+02 0.104E+01   0.377E-02 -.690E+02 -.101E+01   0.841E-02 -.466E-01 0.158E-01   0.216E-03 0.481E-03 0.106E-04
   -.558E-03 0.278E+02 -.961E+00   0.369E-03 -.277E+02 0.923E+00   0.151E-02 -.549E-01 0.775E-01   0.771E-05 -.594E-04 -.342E-06
   -.500E-02 -.158E+02 -.184E+01   0.409E-02 0.158E+02 0.187E+01   0.136E-02 0.650E-01 -.695E-01   0.225E-04 -.166E-03 0.289E-04
   -.130E-01 0.277E+02 -.346E-01   0.123E-01 -.277E+02 0.733E-01   0.205E-02 -.464E-01 -.769E-01   0.371E-04 0.622E-05 -.393E-05
   -.959E-02 -.153E+02 -.207E+01   0.107E-01 0.152E+02 0.203E+01   -.500E-04 0.491E-01 0.791E-01   0.139E-04 -.109E-03 -.172E-04
   0.212E+01 -.160E+03 -.602E+02   -.212E+01 0.158E+03 0.615E+02   0.895E-03 0.142E+01 -.132E+01   0.751E-04 -.836E-04 -.132E-03
   0.240E+01 0.163E+03 0.435E+02   -.239E+01 -.162E+03 -.449E+02   -.419E-02 -.139E+01 0.131E+01   0.231E-03 -.705E-03 0.564E-03
   0.256E+01 -.163E+03 0.504E+02   -.254E+01 0.161E+03 -.517E+02   -.555E-02 0.141E+01 0.128E+01   0.721E-04 -.817E-03 -.757E-03
   0.241E+01 0.160E+03 -.606E+02   -.240E+01 -.158E+03 0.619E+02   -.157E-01 -.144E+01 -.129E+01   0.617E-04 -.229E-03 0.122E-03
   0.288E+00 0.112E+03 -.213E+00   -.255E+00 -.112E+03 -.316E+00   -.415E-01 0.315E+00 0.523E+00   0.191E-05 0.953E-03 0.445E-04
   0.156E+00 -.995E+02 -.855E+01   -.123E+00 0.998E+02 0.910E+01   -.415E-01 -.291E+00 -.551E+00   0.165E-03 -.753E-03 -.729E-04
   0.851E-01 0.113E+03 -.211E+01   -.781E-01 -.113E+03 0.266E+01   -.858E-02 0.330E+00 -.550E+00   0.594E-04 0.792E-03 -.111E-03
   0.201E-01 -.960E+02 -.509E+01   -.114E-01 0.963E+02 0.452E+01   -.753E-02 -.331E+00 0.560E+00   -.432E-04 -.779E-03 -.395E-06
   0.224E-01 -.609E+02 -.234E+01   -.230E-01 0.608E+02 0.235E+01   0.288E-02 0.228E-01 0.467E-01   0.111E-04 -.358E-03 0.279E-04
   0.453E-01 0.714E+02 -.199E+01   -.463E-01 -.713E+02 0.196E+01   0.514E-02 -.694E-01 -.333E-07   0.733E-05 0.326E-03 0.797E-04
   -.514E-01 -.616E+02 -.185E+00   0.399E-01 0.615E+02 0.165E+00   0.130E-01 0.447E-01 -.356E-01   0.771E-04 -.387E-03 0.177E-03
   -.722E-02 0.706E+02 -.257E+01   -.375E-02 -.705E+02 0.260E+01   0.119E-01 -.628E-01 0.234E-01   -.185E-05 0.349E-03 0.111E-03
   0.118E-01 0.274E+02 0.171E+01   -.122E-01 -.274E+02 -.173E+01   0.254E-02 -.505E-01 0.613E-01   -.101E-04 0.271E-04 -.160E-03
   0.100E-01 -.162E+02 0.171E+01   -.110E-01 0.162E+02 -.168E+01   0.170E-02 0.586E-01 -.634E-01   -.436E-05 0.930E-04 0.492E-04
   0.328E-01 0.273E+02 0.157E+01   -.319E-01 -.272E+02 -.152E+01   0.123E-02 -.462E-01 -.781E-01   -.101E-03 0.218E-03 -.756E-04
   0.253E-01 -.165E+02 0.840E+00   -.245E-01 0.165E+02 -.881E+00   0.616E-03 0.561E-01 0.715E-01   -.871E-04 -.418E-04 0.433E-04
   0.415E+01 -.150E+03 -.366E+02   -.412E+01 0.148E+03 0.379E+02   -.218E-01 0.136E+01 -.132E+01   0.869E-04 -.777E-03 0.106E-02
   0.324E+01 0.165E+03 0.594E+02   -.321E+01 -.164E+03 -.607E+02   -.153E-01 -.134E+01 0.130E+01   0.999E-04 0.101E-02 -.138E-02
   0.331E+01 -.140E+03 0.659E+02   -.334E+01 0.139E+03 -.672E+02   0.504E-01 0.147E+01 0.134E+01   0.381E-03 0.225E-02 0.175E-02
   0.290E+01 0.168E+03 -.475E+02   -.292E+01 -.167E+03 0.488E+02   0.448E-01 -.142E+01 -.131E+01   -.137E-03 -.938E-03 -.163E-03
   0.350E+00 0.109E+03 0.670E+01   -.334E+00 -.109E+03 -.721E+01   -.172E-01 0.330E+00 0.516E+00   -.616E-04 0.106E-02 -.527E-03
   0.456E+00 -.101E+03 0.366E+01   -.432E+00 0.101E+03 -.314E+01   -.267E-01 -.290E+00 -.542E+00   -.144E-03 -.155E-02 0.502E-04
   0.460E+00 0.106E+03 0.204E+01   -.437E+00 -.106E+03 -.147E+01   -.905E-02 0.328E+00 -.562E+00   -.562E-04 0.622E-03 -.100E-03
   0.521E+00 -.103E+03 0.474E+01   -.484E+00 0.103E+03 -.529E+01   -.368E-01 -.298E+00 0.569E+00   -.127E-03 -.122E-02 -.897E-05
   0.561E-01 -.589E+02 0.342E+01   -.667E-01 0.589E+02 -.338E+01   0.969E-02 0.604E-01 0.550E-02   -.380E-04 -.225E-03 -.420E-03
   0.408E-01 0.714E+02 0.211E+01   -.538E-01 -.713E+02 -.217E+01   0.123E-01 -.666E-01 0.134E-01   0.630E-04 0.128E-03 0.143E-03
   0.658E-01 -.572E+02 0.349E+01   -.774E-01 0.571E+02 -.351E+01   0.881E-02 0.414E-01 -.271E-01   -.180E-03 -.440E-03 -.102E-03
   0.103E+00 0.719E+02 0.105E+01   -.111E+00 -.718E+02 -.102E+01   0.116E-01 -.356E-01 0.166E-01   -.251E-03 0.376E-03 -.851E-04
   0.136E-01 0.274E+02 -.827E+00   -.142E-01 -.273E+02 0.787E+00   0.262E-02 -.572E-01 0.706E-01   -.361E-04 0.920E-04 -.476E-04
   0.190E-01 -.144E+02 0.209E+00   -.185E-01 0.143E+02 -.172E+00   0.114E-02 0.566E-01 -.647E-01   -.257E-04 0.365E-04 0.735E-04
   0.939E-02 0.275E+02 -.142E+01   -.126E-01 -.274E+02 0.147E+01   0.440E-02 -.582E-01 -.677E-01   -.245E-04 0.107E-03 0.302E-04
   0.184E-01 -.146E+02 0.114E+01   -.195E-01 0.145E+02 -.118E+01   0.164E-02 0.621E-01 0.764E-01   -.702E-04 -.992E-04 0.408E-04
   0.503E+01 -.135E+03 -.574E+02   -.501E+01 0.133E+03 0.587E+02   -.549E-02 0.134E+01 -.129E+01   0.183E-03 -.628E-04 0.117E-03
   0.373E+01 0.151E+03 0.515E+02   -.372E+01 -.150E+03 -.528E+02   -.442E-02 -.143E+01 0.132E+01   0.135E-03 0.352E-03 -.305E-03
   0.387E+01 -.137E+03 0.385E+02   -.386E+01 0.135E+03 -.398E+02   -.119E-01 0.141E+01 0.133E+01   -.268E-03 0.695E-03 -.251E-03
   0.325E+01 0.151E+03 -.471E+02   -.324E+01 -.149E+03 0.484E+02   -.475E-02 -.142E+01 -.129E+01   0.349E-03 -.153E-02 -.819E-03
   0.434E+00 0.105E+03 -.170E+00   -.418E+00 -.105E+03 -.372E+00   -.178E-01 0.329E+00 0.541E+00   -.230E-03 0.981E-03 -.139E-03
   0.668E+00 -.901E+02 -.119E+01   -.654E+00 0.904E+02 0.174E+01   -.168E-01 -.327E+00 -.543E+00   0.299E-06 -.618E-03 0.205E-03
   0.369E+00 0.106E+03 -.576E+01   -.347E+00 -.106E+03 0.632E+01   -.242E-01 0.337E+00 -.574E+00   0.186E-03 0.877E-03 0.118E-03
   0.550E+00 -.906E+02 0.630E+01   -.520E+00 0.909E+02 -.685E+01   -.266E-01 -.295E+00 0.562E+00   0.249E-04 -.399E-03 0.399E-03
   0.725E-01 -.557E+02 -.157E+01   -.869E-01 0.556E+02 0.160E+01   0.127E-01 0.533E-01 0.140E-01   0.255E-04 -.810E-04 -.242E-03
   0.671E-01 0.689E+02 0.169E+00   -.784E-01 -.688E+02 -.203E+00   0.124E-01 -.663E-01 0.245E-02   -.117E-03 0.480E-03 0.739E-04
   0.936E-01 -.565E+02 -.269E+01   -.958E-01 0.565E+02 0.266E+01   0.568E-02 0.504E-01 -.130E-01   -.134E-03 -.220E-03 -.167E-03
   0.809E-01 0.690E+02 0.989E+00   -.954E-01 -.689E+02 -.979E+00   0.971E-02 -.465E-01 0.229E-01   -.793E-04 0.606E-03 0.132E-03
   0.198E-02 0.278E+02 -.969E+00   -.375E-02 -.277E+02 0.926E+00   0.339E-02 -.551E-01 0.809E-01   -.101E-04 -.510E-04 -.526E-05
   0.656E-02 -.159E+02 -.183E+01   -.670E-02 0.158E+02 0.187E+01   0.981E-03 0.599E-01 -.760E-01   -.279E-04 -.157E-03 0.662E-04
   0.146E-01 0.277E+02 -.339E-01   -.147E-01 -.277E+02 0.714E-01   0.240E-02 -.493E-01 -.748E-01   -.319E-04 0.380E-04 0.162E-05
   0.112E-01 -.153E+02 -.208E+01   -.125E-01 0.152E+02 0.204E+01   0.219E-02 0.530E-01 0.790E-01   -.236E-04 -.166E-03 -.334E-05
   0.311E+01 -.160E+03 -.604E+02   -.310E+01 0.159E+03 0.616E+02   -.187E-02 0.140E+01 -.127E+01   0.113E-03 -.187E-03 -.271E-03
   0.284E+01 0.164E+03 0.438E+02   -.283E+01 -.162E+03 -.451E+02   -.750E-02 -.137E+01 0.128E+01   -.153E-03 0.217E-03 0.106E-03
   0.329E+01 -.162E+03 0.503E+02   -.327E+01 0.161E+03 -.516E+02   -.300E-01 0.142E+01 0.130E+01   -.473E-04 -.307E-04 -.403E-03
   0.316E+01 0.159E+03 -.610E+02   -.314E+01 -.157E+03 0.623E+02   -.237E-01 -.144E+01 -.129E+01   0.264E-04 -.102E-02 -.318E-03
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 -----------------------------------------------------------------------------------------------
   0.461E+03 -.335E+00 -.148E+01   -.448E-12 0.139E-11 -.199E-12   -.462E+03 0.523E+00 0.155E+01   0.622E-01 -.283E-01 0.606E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.001894     -0.000892      0.027064
      0.00000     12.39458      3.05075         0.000293      0.012397     -0.027540
      1.93346     10.46111      5.78509         0.001119     -0.011499     -0.033429
      1.93346     12.39458      1.68358         0.001239      0.015689      0.030507
      0.03197     18.24207      4.40728         0.005653      0.010252     -0.010322
      0.03257      4.61279      3.06670        -0.004470      0.000227     -0.008017
      1.96466     18.24359      5.79835        -0.015117      0.014269     -0.005345
      1.96311      4.60917      1.67114        -0.011259     -0.023760      0.003364
      0.00810      6.59381      4.40260        -0.005239     -0.020540      0.026593
      0.00098     16.26226      3.06430         0.001233      0.034778     -0.017906
      1.94122      6.59038      5.79594        -0.009372      0.001402     -0.002170
      1.93495     16.26413      1.67177        -0.001011      0.011204      0.012596
      0.00000     14.32804      4.41792        -0.000734     -0.043159      0.050949
      0.00000      8.52765      3.05075         0.005360      0.070276     -0.060282
      1.93346     14.32804      5.78509         0.001868     -0.043065     -0.048582
      1.93346      8.52765      1.68358         0.002991      0.039120      0.042619
      0.00000     10.46111      9.88659         0.000757     -0.013214      0.029216
      0.00000     12.39458      8.51942         0.001543      0.013962     -0.028048
      1.93346     10.46111     11.25376         0.002215     -0.016817     -0.027786
      1.93346     12.39458      7.15225         0.000416      0.015352      0.030968
      0.02839     18.24161      9.87662         0.005717      0.009355      0.006639
      0.03568      4.61281      8.52614        -0.002644     -0.007532      0.012624
      1.96020     18.24038     11.26827         0.001167      0.012475     -0.005870
      1.96949      4.61312      7.13949        -0.000870     -0.003509      0.002496
      0.00592      6.58901      9.87172        -0.000654     -0.005396      0.011932
      0.00232     16.26603      8.53195        -0.001319     -0.016874     -0.003781
      1.93805      6.58869     11.26668         0.000310      0.003778     -0.013053
      1.93621     16.26438      7.13940        -0.008887      0.013024      0.014045
      0.00000     14.32804      9.88659        -0.000439     -0.030230      0.043046
      0.00000      8.52765      8.51942         0.003670      0.027534     -0.044208
      1.93346     14.32804     11.25376         0.000744     -0.042014     -0.041286
      1.93346      8.52765      7.15225         0.008714      0.040408      0.037066
      0.00000     10.46111     15.35526         0.001321     -0.012932      0.039580
      0.00000     12.39458     13.98809         0.000466      0.015747     -0.033459
      1.93346     10.46111      0.31642         0.001446     -0.007046     -0.038713
      1.93346     12.39458     12.62092         0.001018      0.012798      0.037195
      0.03393     18.24141     15.34630        -0.001817      0.009557      0.000568
      0.03637      4.61252     13.99650         0.003517     -0.004972     -0.004989
      1.96670     18.24235      0.32932         0.014304      0.007601     -0.005901
      1.96966      4.60999     12.60716         0.000209     -0.003738      0.009052
      0.00776      6.58847     15.34458        -0.008369      0.001874     -0.006992
      0.00535     16.26467     14.00230        -0.008456      0.002425     -0.002420
      1.93955      6.58798      0.33156        -0.001598      0.015230     -0.004839
      1.93719     16.26349     12.61021         0.001091     -0.005525     -0.003748
      0.00000     14.32804     15.35526         0.002290     -0.041346      0.062718
      0.00000      8.52765     13.98809         0.004150      0.025507     -0.034713
      1.93346     14.32804      0.31642         0.001593     -0.031685     -0.055235
      1.93346      8.52765     12.62092         0.000927      0.020378      0.054262
      3.86693     10.46111      4.41792         0.002130     -0.004692      0.034725
      3.86693     12.39458      3.05075         0.000683      0.014549     -0.034628
      5.80039     10.46111      5.78509         0.002029     -0.009404     -0.031094
      5.80039     12.39458      1.68358         0.001300      0.015052      0.029784
      3.89874     18.24738      4.41111         0.005421     -0.000779      0.006310
      3.89704      4.60552      3.05595         0.009470     -0.003247     -0.011746
      5.83112     18.24196      5.79763         0.026537      0.014107     -0.006510
      5.83363      4.61030      1.67521         0.025375     -0.009486     -0.000985
      3.87165      6.58291      4.40025        -0.001417      0.042112     -0.000400
      3.86818     16.26841      3.06590        -0.002815     -0.006219     -0.016670
      5.80469      6.59373      5.79150         0.014057     -0.005149      0.007854
      5.80123     16.26364      1.67175        -0.000262      0.012297      0.011159
      3.86693     14.32804      4.41792        -0.000894     -0.015438      0.041599
      3.86693      8.52765      3.05075        -0.000645      0.015544     -0.041680
      5.80039     14.32804      5.78509        -0.002964     -0.042582     -0.048164
      5.80039      8.52765      1.68358         0.002955      0.039297      0.045277
      3.86693     10.46111      9.88659         0.002017     -0.014762      0.030011
      3.86693     12.39458      8.51942         0.001596      0.014234     -0.027659
      5.80039     10.46111     11.25376         0.001119     -0.014910     -0.026035
      5.80039     12.39458      7.15225         0.000445      0.015679      0.030534
      3.89483     18.24084      9.88397         0.008147      0.001236      0.003205
      3.90101      4.61226      8.52885         0.007817     -0.002740      0.002824
      5.83124     18.24046     11.26606        -0.000283      0.004081      0.006998
      5.83337      4.62124      7.14142         0.008704     -0.007021      0.002054
      3.87174      6.58805      9.87423        -0.001885      0.008382     -0.001265
      3.86838     16.26816      8.53305        -0.003461     -0.026882      0.009840
      5.80665      6.59061     11.26534        -0.001680      0.002574     -0.012209
      5.80180     16.26379      7.14057         0.003698      0.019729      0.010866
      3.86693     14.32804      9.88659        -0.001714     -0.021931      0.038426
      3.86693      8.52765      8.51942         0.000977      0.019918     -0.032200
      5.80039     14.32804     11.25376         0.003388     -0.035903     -0.038343
      5.80039      8.52765      7.15225        -0.004891      0.045500      0.033234
      3.86693     10.46111     15.35526         0.001606     -0.012776      0.037523
      3.86693     12.39458     13.98809         0.000803      0.016073     -0.032025
      5.80039     10.46111      0.31642         0.002213     -0.005845     -0.037877
      5.80039     12.39458     12.62092         0.000867      0.013298      0.036902
      3.89844     18.24136     15.34434         0.009799      0.000635      0.008740
      3.90283      4.61342     13.99559         0.001272     -0.005345      0.003916
      5.83351     18.23927      0.32577        -0.002991      0.003911     -0.006486
      5.83781      4.61496     12.60870        -0.003871     -0.013286      0.002269
      3.87358      6.58826     15.34599         0.001738      0.005411     -0.015302
      3.87164     16.26433     14.00041        -0.005048      0.004780      0.005018
      5.80798      6.58843      0.33180        -0.002428     -0.000983     -0.009891
      5.80604     16.26451     12.61022        -0.005275     -0.004988     -0.000563
      3.86693     14.32804     15.35526         0.001352     -0.040534      0.054298
      3.86693      8.52765     13.98809         0.001922      0.020001     -0.027327
      5.80039     14.32804      0.31642        -0.004999     -0.034963     -0.056148
      5.80039      8.52765     12.62092         0.002802      0.028282      0.054223
      7.37211     24.92323      8.60155         0.057988     -0.043352     -0.038428
      0.11426      3.32520      4.16198        -0.004130     -0.031016     -0.018523
      2.04485      3.31324      0.58549         0.014156     -0.016664      0.014193
      0.11769      3.30974      9.60440         0.007066      0.008938     -0.005144
      2.05353      3.31471      6.05769        -0.006792     -0.020010      0.004062
      0.11783      3.30835     15.07337        -0.000209     -0.007220     -0.006460
      2.05332      3.30936     11.52691         0.007876     -0.008793      0.010795
      3.98319      3.30181      4.13167        -0.010283      0.006219      0.027579
      5.92290      3.31168      0.59148        -0.001372      0.001522      0.021555
      3.98852      3.30731      9.60426         0.007776      0.006469     -0.005258
      5.91624      3.32022      6.06048        -0.010653     -0.014823     -0.019415
      3.98506      3.31112     15.07465        -0.001524     -0.004446     -0.001208
      5.92174      3.31513     11.52662         0.013534      0.004713      0.008373
      0.11718     19.53892      3.32098        -0.000356     -0.004472      0.028761
      2.04299     19.54176      6.88069         0.010265      0.012967     -0.000782
      0.10838     19.54553      8.79989        -0.000109     -0.001095      0.003855
      2.04483     19.54034     12.34966         0.007432     -0.001845     -0.011775
      0.11462     19.54517     14.26825         0.003621     -0.005834      0.005153
      2.05393     19.54303      1.40944        -0.004647     -0.000962     -0.018667
      3.98635     19.55203      3.33606        -0.002757     -0.015243     -0.008906
      5.91611     19.54274      6.88063        -0.020352      0.000500     -0.001785
      3.98099     19.54611      8.80968        -0.007458      0.006782     -0.021949
      5.91648     19.54443     12.34349         0.006661      0.000498     -0.007787
      3.98121     19.54196     14.26372         0.001892      0.000096      0.003377
      5.91977     19.54148      1.40463        -0.001231      0.005891     -0.003085
      7.09195      3.25450      4.81915         0.001986      0.003848     -0.026106
      1.29100      3.23761     -0.07149        -0.008381      0.009040      0.009863
      7.10018      3.24017     10.26446        -0.012218     -0.002221     -0.010668
      1.29070      3.23671      5.41024         0.023924      0.011798     -0.000185
      7.09741      3.23307     15.72929        -0.009384      0.005963     -0.006647
      1.29777      3.23317     10.87316        -0.005564      0.002638     -0.003175
      3.22784      3.23186      4.78753         0.006540     -0.013385     -0.000236
      5.16485      3.23818     -0.05897        -0.019628     -0.013141     -0.020755
      3.23413      3.22938     10.25927        -0.008375      0.002053     -0.003053
      5.16422      3.24626      5.40169        -0.017420     -0.013165      0.014479
      3.22540      3.23403     15.72382         0.009655      0.002971      0.002363
      5.16945      3.24320     10.86820        -0.021041     -0.007417      0.006041
      7.09690     19.61228      2.66430        -0.010162     -0.003980      0.010115
      1.28415     19.62238      7.53070         0.014605     -0.008078     -0.005801
      7.09066     19.61324      8.13898        -0.006386      0.003059      0.016740
      1.29058     19.61616     13.00579        -0.009114     -0.002039     -0.005949
      7.09468     19.61954     13.61190        -0.012688     -0.004536      0.006061
      1.29521     19.62071      2.06007         0.003170     -0.006952      0.007008
      3.23129     19.62397      2.68119        -0.004460      0.009032     -0.006082
      5.16056     19.61549      7.53556        -0.006821      0.002028     -0.010751
      3.22202     19.62503      8.16064         0.003945      0.005216     -0.008324
      5.16135     19.61778     12.99834        -0.013752      0.004432      0.002239
      3.22438     19.61520     13.61017        -0.002727      0.001913     -0.001390
      5.16670     19.61829      2.06052        -0.021632      0.004017      0.001275
      6.89584     26.99545     10.47862         0.001012     -0.012771     -0.035341
      5.41972     26.28091     11.18507         0.010756     -0.010396     -0.031907
      6.99674     26.04165     11.98154        -0.022728     -0.002747     -0.052338
      6.83163     23.62639     11.89482        -0.021229      0.008543     -0.050446
      5.24207     23.65709     11.08822         0.004001      0.009971     -0.029577
      6.61420     22.80482     10.32872         0.008140     -0.006902     -0.045934
      6.55829     27.14235      7.02930         0.014212      0.021542      0.049647
      6.29502     26.32033      5.47198        -0.004657      0.006161      0.001877
      4.94738     26.48437      6.62557        -0.008799     -0.008779      0.033180
      4.77390     23.84364      6.53038        -0.002295      0.007519      0.030992
      6.13546     23.91635      5.38339        -0.007448     -0.006085     -0.000369
      6.28431     22.95458      6.87299         0.014854     -0.042513      0.051418
      0.49517     26.14697      8.57012         0.018441     -0.003086     -0.004418
      0.31520     23.59449      8.47741         0.010602      0.029020     -0.003120
      6.74031     24.90770     10.21475        -0.004569      0.001727      0.029102
      6.44036     25.03995      7.14409        -0.041882      0.016777      0.001557
      6.49788     26.10832     10.99282        -0.007710      0.058659      0.046447
      6.33454     23.69785     10.90546        -0.012815     -0.047625      0.062097
      6.03734     26.30282      6.54876         0.013413     -0.030925     -0.007895
      5.87871     23.88807      6.46018        -0.003467      0.032312     -0.019410
 -----------------------------------------------------------------------------------
    total drift:                                0.000831      0.160128      0.078596


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7767925989 eV

  energy  without entropy=     -902.8674078302  energy(sigma->0) =     -902.80699768
 
 d Force = 0.1733794E-02[ 0.145E-02, 0.202E-02]  d Energy = 0.1723545E-02 0.102E-04
 d Force = 0.6126708E+01[ 0.614E+01, 0.612E+01]  d Ewald  = 0.6126709E+01-0.108E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001724  1 .order   -0.001734   -0.002017   -0.001450
  (g-gl).g = 0.616E-02      g.g   = 0.628E-02  gl.gl    = 0.509E-02
 g(Force)  = 0.628E-02   g(Stress)= 0.000E+00 ortho     = 0.346E-04
 gamma     =   1.20994
 trial     =   0.31919
 opt step  =   1.13495  (harmonic =   1.13495) maximal distance =0.02282071
 next E    =  -902.778656   (d E  =  -0.00359)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  131(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.3259431E-02  (-0.2513431E+00)
 number of electron     595.9999797 magnetization 
 augmentation part       -4.7270629 magnetization 

  free energy =  -0.902773530971E+03  energy without entropy=  -0.902861958017E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  131(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5529507E-02  (-0.6242533E-02)
 number of electron     595.9999798 magnetization 
 augmentation part       -4.7259565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9241
  0.9241

  free energy =  -0.902779060478E+03  energy without entropy=  -0.902873562823E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  131(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.1188654E-04  (-0.2510078E-03)
 number of electron     595.9999798 magnetization 
 augmentation part       -4.7305463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8372
  1.1286  0.5457

  free energy =  -0.902779072365E+03  energy without entropy=  -0.902862442597E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  131(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.3196865E-03  (-0.1417737E-03)
 number of electron     595.9999798 magnetization 
 augmentation part       -4.7253473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2153
  2.3229  0.9802  0.3429

  free energy =  -0.902778752678E+03  energy without entropy=  -0.902873279196E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  131(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1247147E-03  (-0.8020481E-04)
 number of electron     595.9999798 magnetization 
 augmentation part       -4.7273462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1373
  2.3640  0.9195  0.9195  0.3461

  free energy =  -0.902778627964E+03  energy without entropy=  -0.902869401564E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  131(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1361612E-04  (-0.2644324E-04)
 number of electron     595.9999798 magnetization 
 augmentation part       -4.7289878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1016
  2.4233  0.3451  0.9568  0.9568  0.8262

  free energy =  -0.902778641580E+03  energy without entropy=  -0.902869180987E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  131(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.6142953E-05  (-0.6995778E-05)
 number of electron     595.9999798 magnetization 
 augmentation part       -4.7289878 magnetization 

  free energy =  -0.902778635437E+03  energy without entropy=  -0.902869255237E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6464       2 -87.6471       3 -87.6469       4 -87.6477       5 -88.0259
       6 -88.0307       7 -88.0197       8 -88.0295       9 -87.6288      10 -87.6291
      11 -87.6311      12 -87.6303      13 -87.6541      14 -87.6526      15 -87.6551
      16 -87.6548      17 -87.6497      18 -87.6477      19 -87.6490      20 -87.6470
      21 -88.0253      22 -88.0241      23 -88.0236      24 -88.0225      25 -87.6309
      26 -87.6313      27 -87.6306      28 -87.6287      29 -87.6553      30 -87.6587
      31 -87.6544      32 -87.6565      33 -87.6479      34 -87.6488      35 -87.6471
      36 -87.6477      37 -88.0266      38 -88.0316      39 -88.0239      40 -88.0289
      41 -87.6352      42 -87.6306      43 -87.6327      44 -87.6285      45 -87.6567
      46 -87.6575      47 -87.6558      48 -87.6574      49 -87.6489      50 -87.6489
      51 -87.6467      52 -87.6477      53 -88.0241      54 -88.0263      55 -88.0287
      56 -88.0280      57 -87.6346      58 -87.6334      59 -87.6320      60 -87.6306
      61 -87.6555      62 -87.6562      63 -87.6562      64 -87.6558      65 -87.6480
      66 -87.6473      67 -87.6486      68 -87.6471      69 -88.0188      70 -88.0255
      71 -88.0202      72 -88.0242      73 -87.6319      74 -87.6296      75 -87.6321
      76 -87.6321      77 -87.6542      78 -87.6562      79 -87.6552      80 -87.6569
      81 -87.6470      82 -87.6472      83 -87.6478      84 -87.6478      85 -88.0212
      86 -88.0255      87 -88.0246      88 -88.0274      89 -87.6345      90 -87.6295
      91 -87.6336      92 -87.6302      93 -87.6544      94 -87.6569      95 -87.6553
      96 -87.6571      97 -86.2177      98 -74.8154      99 -74.8124     100 -74.8147
     101 -74.8035     102 -74.8297     103 -74.8253     104 -74.8145     105 -74.8258
     106 -74.8228     107 -74.8354     108 -74.8120     109 -74.8278     110 -74.8158
     111 -74.8006     112 -74.8094     113 -74.8169     114 -74.8254     115 -74.8118
     116 -74.8187     117 -74.8402     118 -74.8167     119 -74.8233     120 -74.8131
     121 -74.8300     122 -38.1878     123 -38.1778     124 -38.1810     125 -38.1762
     126 -38.2114     127 -38.2161     128 -38.1915     129 -38.2150     130 -38.2078
     131 -38.2303     132 -38.1995     133 -38.2112     134 -38.1901     135 -38.1831
     136 -38.1884     137 -38.1875     138 -38.1952     139 -38.1828     140 -38.1939
     141 -38.2237     142 -38.1996     143 -38.2011     144 -38.1808     145 -38.2196
     146 -34.9883     147 -34.6887     148 -34.7347     149 -34.7262     150 -34.6760
     151 -34.9817     152 -34.9590     153 -34.7250     154 -34.6779     155 -34.6676
     156 -34.7152     157 -34.9458     158 -33.4310     159 -33.4210     160 -66.0359
     161 -66.0373     162 -52.1058     163 -52.0964     164 -52.0977     165 -52.0903
 
 
 
 E-fermi :   2.2484     XC(G=0):  -6.8057     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5049      2.00000
      2     -19.4985      2.00000
      3     -19.4771      2.00000
      4     -19.4728      2.00000
      5     -19.4695      2.00000
      6     -19.4680      2.00000
      7     -19.0196      2.00000
      8     -19.0164      2.00000
      9     -19.0132      2.00000
     10     -19.0120      2.00000
     11     -19.0103      2.00000
     12     -19.0099      2.00000
     13     -19.0089      2.00000
     14     -19.0083      2.00000
     15     -19.0070      2.00000
     16     -19.0064      2.00000
     17     -19.0054      2.00000
     18     -19.0043      2.00000
     19     -18.5982      2.00000
     20     -18.5954      2.00000
     21     -18.5939      2.00000
     22     -18.5935      2.00000
     23     -18.5551      2.00000
     24     -18.5539      2.00000
     25     -15.4203      2.00000
     26     -15.2017      2.00000
     27     -10.4932      2.00000
     28     -10.4400      2.00000
     29     -10.2459      2.00000
     30      -9.9142      2.00000
     31      -9.7763      2.00000
     32      -9.7759      2.00000
     33      -9.4644      2.00000
     34      -9.4637      2.00000
     35      -9.4463      2.00000
     36      -9.0410      2.00000
     37      -9.0403      2.00000
     38      -8.9293      2.00000
     39      -8.7517      2.00000
     40      -8.6196      2.00000
     41      -8.6185      2.00000
     42      -8.4058      2.00000
     43      -8.4051      2.00000
     44      -8.3578      2.00000
     45      -8.2885      2.00000
     46      -8.2876      2.00000
     47      -8.2692      2.00000
     48      -8.2680      2.00000
     49      -8.1294      2.00000
     50      -8.1283      2.00000
     51      -8.1270      2.00000
     52      -8.1262      2.00000
     53      -8.1171      2.00000
     54      -8.1161      2.00000
     55      -8.1158      2.00000
     56      -8.0487      2.00000
     57      -8.0454      2.00000
     58      -8.0293      2.00000
     59      -8.0281      2.00000
     60      -8.0261      2.00000
     61      -8.0246      2.00000
     62      -8.0238      2.00000
     63      -8.0229      2.00000
     64      -7.8160      2.00000
     65      -7.8145      2.00000
     66      -7.8130      2.00000
     67      -7.8124      2.00000
     68      -7.7891      2.00000
     69      -7.7853      2.00000
     70      -7.6859      2.00000
     71      -7.4376      2.00000
     72      -7.4350      2.00000
     73      -7.4035      2.00000
     74      -7.4028      2.00000
     75      -7.4025      2.00000
     76      -7.4011      2.00000
     77      -7.1981      2.00000
     78      -7.1942      2.00000
     79      -7.1868      2.00000
     80      -7.1838      2.00000
     81      -6.9947      2.00000
     82      -6.9864      2.00000
     83      -6.9784      2.00000
     84      -6.8862      2.00000
     85      -6.8848      2.00000
     86      -6.7839      2.00000
     87      -6.7829      2.00000
     88      -6.7826      2.00000
     89      -6.7822      2.00000
     90      -6.4517      2.00000
     91      -6.1887      2.00000
     92      -6.1873      2.00000
     93      -6.1572      2.00000
     94      -6.1540      2.00000
     95      -6.1347      2.00000
     96      -6.0937      2.00000
     97      -6.0905      2.00000
     98      -6.0525      2.00000
     99      -6.0518      2.00000
    100      -6.0509      2.00000
    101      -6.0508      2.00000
    102      -6.0359      2.00000
    103      -5.6952      2.00000
    104      -5.4789      2.00000
    105      -5.4775      2.00000
    106      -5.4323      2.00000
    107      -5.4252      2.00000
    108      -5.3890      2.00000
    109      -5.3885      2.00000
    110      -5.3882      2.00000
    111      -5.3880      2.00000
    112      -5.1244      2.00000
    113      -5.1243      2.00000
    114      -5.1242      2.00000
    115      -5.1240      2.00000
    116      -5.0877      2.00000
    117      -5.0182      2.00000
    118      -5.0175      2.00000
    119      -4.8645      2.00000
    120      -4.8630      2.00000
    121      -4.8605      2.00000
    122      -4.8602      2.00000
    123      -4.6868      2.00000
    124      -4.6865      2.00000
    125      -4.6857      2.00000
    126      -4.6839      2.00000
    127      -4.6759      2.00000
    128      -4.6580      2.00000
    129      -4.6575      2.00000
    130      -4.6561      2.00000
    131      -4.6542      2.00000
    132      -4.5138      2.00000
    133      -4.3904      2.00000
    134      -4.3897      2.00000
    135      -4.3497      2.00000
    136      -4.3483      2.00000
    137      -4.2549      2.00000
    138      -4.1551      2.00000
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    336       4.2056     -0.00000
    337       4.2173     -0.00000
    338       4.2179     -0.00000
    339       4.3947     -0.00000
    340       4.3975     -0.00000
    341       4.3985     -0.00000
    342       4.3988     -0.00000
    343       4.4929     -0.00000
    344       4.4935     -0.00000
    345       4.4945     -0.00000
    346       4.4948     -0.00000
    347       4.4960     -0.00000
    348       4.4971     -0.00000
    349       4.5462     -0.00000
    350       4.5466     -0.00000
    351       4.5484     -0.00000
    352       4.5492     -0.00000
    353       4.5919     -0.00000
    354       4.5946     -0.00000
    355       4.8244     -0.00000
    356       4.8262     -0.00000
    357       4.8264     -0.00000
    358       4.8278     -0.00000
    359       4.9516     -0.00000
    360       4.9542     -0.00000
    361       4.9942     -0.00000
    362       4.9949     -0.00000
    363       4.9954     -0.00000
    364       4.9960     -0.00000
    365       5.0014     -0.00000
    366       5.0024     -0.00000
    367       5.1276     -0.00000
    368       5.1297     -0.00000
    369       5.1304     -0.00000
    370       5.1312     -0.00000
    371       5.1520     -0.00000
    372       5.1535     -0.00000
    373       5.3176     -0.00000
    374       5.3215     -0.00000
    375       5.3554     -0.00000
    376       5.3564     -0.00000
    377       5.3570     -0.00000
    378       5.3575     -0.00000
    379       5.4134     -0.00000
    380       5.4156     -0.00000
    381       5.4169     -0.00000
    382       5.4175     -0.00000
    383       5.6471     -0.00000
    384       5.6476     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.863  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.003  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23677.62062-33754.30142 24075.47411    51.49608   -50.68997   101.37762
  Hartree 30544.53349-24585.22159 29829.60633    32.55261   -47.88449    72.28166
  E(xc)   -2173.78281 -2177.13202 -2170.76397     0.06524     0.01873     0.07629
  Local  -61647.19513 50831.89350-61242.33991   -81.75635    99.30563  -171.50360
  n-local  2964.81836  2972.20789  2982.64009     0.60654     0.06719     0.68088
  augment  -398.17862  -385.44085  -397.73050    -0.09935    -0.01274    -0.08783
  Kinetic  6763.94723  6815.11127  6609.32875    -2.69510    -0.88844    -2.95396
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.8858537    -20.5322168    -51.4340969      0.1696562     -0.0840837     -0.1289538
  in kB       -2.6107668     -9.1074010    -22.8144360      0.0752538     -0.0372967     -0.0571996
  external PRESSURE =     -11.5108679 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.685E-02 0.274E+02 0.168E+01   0.651E-02 -.273E+02 -.172E+01   0.256E-02 -.417E-01 0.717E-01   0.369E-04 0.680E-03 -.394E-04
   -.106E-01 -.162E+02 0.172E+01   0.908E-02 0.161E+02 -.167E+01   0.164E-02 0.581E-01 -.710E-01   0.246E-06 -.476E-03 -.964E-04
   -.241E-01 0.273E+02 0.156E+01   0.210E-01 -.273E+02 -.151E+01   0.422E-02 -.528E-01 -.758E-01   0.133E-03 0.544E-03 -.157E-03
   -.182E-01 -.165E+02 0.837E+00   0.176E-01 0.165E+02 -.879E+00   0.169E-02 0.558E-01 0.718E-01   0.800E-04 -.429E-03 0.116E-03
   0.182E+01 -.149E+03 -.366E+02   -.178E+01 0.148E+03 0.379E+02   -.345E-01 0.143E+01 -.131E+01   0.119E-03 -.164E-02 0.941E-03
   0.231E+01 0.165E+03 0.605E+02   -.232E+01 -.164E+03 -.618E+02   0.111E-01 -.147E+01 0.128E+01   -.124E-03 0.836E-03 -.111E-02
   0.185E+01 -.143E+03 0.653E+02   -.185E+01 0.142E+03 -.666E+02   -.931E-02 0.141E+01 0.127E+01   -.298E-03 -.192E-02 0.605E-03
   0.296E+01 0.168E+03 -.479E+02   -.291E+01 -.167E+03 0.492E+02   -.546E-01 -.144E+01 -.128E+01   0.290E-03 0.115E-02 -.274E-03
   0.804E-01 0.108E+03 0.640E+01   -.639E-01 -.109E+03 -.698E+01   -.227E-01 0.283E+00 0.596E+00   0.184E-04 0.217E-02 0.195E-03
   0.170E+00 -.101E+03 0.378E+01   -.142E+00 0.101E+03 -.322E+01   -.263E-01 -.254E+00 -.559E+00   0.908E-04 -.288E-02 -.362E-03
   -.406E-02 0.107E+03 0.179E+01   0.190E-01 -.107E+03 -.124E+01   -.260E-01 0.324E+00 -.559E+00   0.583E-04 0.253E-02 -.248E-03
   0.123E+00 -.103E+03 0.474E+01   -.103E+00 0.103E+03 -.529E+01   -.189E-01 -.288E+00 0.556E+00   -.539E-05 -.308E-02 0.369E-03
   -.547E-01 -.588E+02 0.326E+01   0.450E-01 0.587E+02 -.326E+01   0.786E-02 0.185E-01 0.480E-01   -.564E-04 -.169E-02 0.889E-05
   0.485E-01 0.711E+02 0.235E+01   -.514E-01 -.711E+02 -.236E+01   0.848E-02 0.115E-01 -.529E-01   0.406E-04 0.180E-02 -.524E-03
   -.378E-01 -.573E+02 0.349E+01   0.326E-01 0.572E+02 -.351E+01   0.546E-02 0.276E-01 -.368E-01   0.955E-04 -.145E-02 0.840E-05
   -.142E-02 0.719E+02 0.998E+00   -.535E-02 -.718E+02 -.967E+00   0.889E-02 -.288E-01 0.178E-01   0.171E-03 0.131E-02 -.254E-03
   -.968E-02 0.274E+02 -.822E+00   0.814E-02 -.273E+02 0.786E+00   0.275E-02 -.636E-01 0.657E-01   0.621E-04 0.532E-03 0.760E-04
   -.151E-01 -.143E+02 0.206E+00   0.154E-01 0.143E+02 -.169E+00   0.114E-02 0.538E-01 -.646E-01   0.269E-04 -.463E-03 -.938E-04
   -.728E-02 0.275E+02 -.141E+01   0.918E-02 -.275E+02 0.145E+01   0.312E-03 -.622E-01 -.668E-01   0.234E-04 0.370E-03 0.224E-04
   -.160E-01 -.146E+02 0.114E+01   0.145E-01 0.145E+02 -.118E+01   0.167E-02 0.591E-01 0.752E-01   0.708E-04 -.409E-03 0.273E-04
   0.272E+00 -.132E+03 -.576E+02   -.296E+00 0.131E+03 0.589E+02   0.385E-01 0.140E+01 -.130E+01   -.132E-03 -.113E-02 -.200E-03
   0.193E+01 0.150E+03 0.516E+02   -.191E+01 -.149E+03 -.529E+02   -.193E-01 -.141E+01 0.130E+01   0.210E-04 0.136E-02 0.310E-04
   0.211E+01 -.141E+03 0.398E+02   -.206E+01 0.139E+03 -.410E+02   -.482E-01 0.142E+01 0.128E+01   0.499E-03 -.158E-02 -.226E-03
   0.219E+01 0.153E+03 -.472E+02   -.218E+01 -.151E+03 0.485E+02   -.150E-02 -.140E+01 -.128E+01   -.145E-03 0.217E-02 -.949E-04
   0.826E-01 0.105E+03 -.159E+00   -.559E-01 -.105E+03 -.389E+00   -.258E-01 0.306E+00 0.562E+00   0.193E-03 0.236E-02 0.472E-03
   -.187E+00 -.895E+02 -.123E+01   0.207E+00 0.898E+02 0.177E+01   -.186E-01 -.298E+00 -.528E+00   -.113E-03 -.241E-02 -.786E-03
   0.174E+00 0.107E+03 -.578E+01   -.148E+00 -.107E+03 0.632E+01   -.246E-01 0.320E+00 -.560E+00   -.210E-03 0.267E-02 0.303E-03
   0.656E-02 -.914E+02 0.622E+01   0.174E-01 0.918E+02 -.678E+01   -.235E-01 -.297E+00 0.574E+00   -.229E-03 -.244E-02 0.243E-03
   -.814E-01 -.555E+02 -.163E+01   0.673E-01 0.555E+02 0.166E+01   0.121E-01 0.447E-01 0.195E-01   -.698E-04 -.153E-02 -.447E-04
   0.286E-03 0.688E+02 0.215E+00   -.725E-02 -.687E+02 -.234E+00   0.929E-02 -.411E-01 -.234E-01   -.408E-04 0.179E-02 -.612E-04
   -.243E-01 -.566E+02 -.260E+01   0.183E-01 0.565E+02 0.259E+01   0.572E-02 0.227E-01 -.319E-01   0.594E-04 -.128E-02 0.740E-04
   0.294E-01 0.691E+02 0.102E+01   -.259E-01 -.690E+02 -.999E+00   0.622E-02 -.425E-01 0.207E-01   0.288E-03 0.162E-02 -.666E-04
   0.212E-02 0.278E+02 -.956E+00   -.239E-02 -.277E+02 0.920E+00   0.176E-02 -.552E-01 0.761E-01   0.312E-04 0.225E-03 0.122E-03
   -.186E-02 -.158E+02 -.184E+01   0.788E-03 0.158E+02 0.187E+01   0.138E-02 0.654E-01 -.683E-01   0.464E-04 -.574E-03 0.699E-05
   -.103E-01 0.277E+02 -.361E-01   0.101E-01 -.277E+02 0.760E-01   0.199E-02 -.468E-01 -.778E-01   0.269E-04 0.290E-03 -.964E-05
   -.908E-02 -.152E+02 -.207E+01   0.105E-01 0.152E+02 0.203E+01   -.503E-03 0.491E-01 0.789E-01   0.548E-05 -.508E-03 0.389E-04
   0.223E+01 -.160E+03 -.601E+02   -.223E+01 0.158E+03 0.614E+02   0.149E-01 0.144E+01 -.133E+01   0.520E-04 -.188E-02 -.118E-03
   0.251E+01 0.163E+03 0.435E+02   -.250E+01 -.162E+03 -.448E+02   -.540E-03 -.142E+01 0.133E+01   0.158E-03 0.186E-02 0.277E-03
   0.267E+01 -.163E+03 0.502E+02   -.264E+01 0.161E+03 -.515E+02   -.151E-01 0.142E+01 0.131E+01   0.318E-03 -.221E-02 -.453E-03
   0.248E+01 0.160E+03 -.605E+02   -.246E+01 -.158E+03 0.618E+02   -.160E-01 -.146E+01 -.131E+01   0.758E-04 0.204E-02 0.656E-03
   0.300E+00 0.112E+03 -.211E+00   -.265E+00 -.112E+03 -.312E+00   -.386E-01 0.298E+00 0.530E+00   -.290E-04 0.254E-02 0.132E-03
   0.209E+00 -.996E+02 -.854E+01   -.172E+00 0.999E+02 0.908E+01   -.505E-01 -.283E+00 -.562E+00   0.203E-03 -.256E-02 -.946E-04
   0.830E-01 0.113E+03 -.207E+01   -.787E-01 -.113E+03 0.261E+01   -.290E-02 0.302E+00 -.562E+00   -.816E-04 0.250E-02 -.914E-05
   0.184E-01 -.961E+02 -.512E+01   -.123E-01 0.964E+02 0.456E+01   0.726E-03 -.307E+00 0.568E+00   -.162E-03 -.274E-02 -.478E-04
   0.213E-01 -.609E+02 -.235E+01   -.227E-01 0.608E+02 0.237E+01   0.263E-02 0.159E-01 0.513E-01   -.518E-05 -.149E-02 0.957E-04
   0.460E-01 0.714E+02 -.196E+01   -.496E-01 -.713E+02 0.193E+01   0.635E-02 -.572E-01 -.681E-02   0.439E-05 0.117E-02 0.148E-03
   -.450E-01 -.616E+02 -.159E+00   0.331E-01 0.615E+02 0.144E+00   0.128E-01 0.427E-01 -.400E-01   0.651E-04 -.156E-02 0.270E-03
   -.614E-02 0.706E+02 -.256E+01   -.495E-02 -.705E+02 0.258E+01   0.122E-01 -.564E-01 0.281E-01   -.190E-04 0.131E-02 0.228E-03
   0.923E-02 0.274E+02 0.169E+01   -.961E-02 -.274E+02 -.172E+01   0.250E-02 -.501E-01 0.633E-01   -.145E-04 0.352E-03 -.162E-03
   0.830E-02 -.162E+02 0.171E+01   -.951E-02 0.161E+02 -.167E+01   0.152E-02 0.570E-01 -.656E-01   -.180E-04 -.246E-03 0.297E-04
   0.249E-01 0.273E+02 0.156E+01   -.242E-01 -.273E+02 -.152E+01   0.132E-02 -.472E-01 -.767E-01   -.101E-03 0.600E-03 -.191E-03
   0.187E-01 -.165E+02 0.841E+00   -.178E-01 0.165E+02 -.881E+00   0.315E-03 0.555E-01 0.710E-01   -.919E-04 -.408E-03 0.138E-03
   0.428E+01 -.150E+03 -.367E+02   -.424E+01 0.148E+03 0.380E+02   -.286E-01 0.133E+01 -.132E+01   0.566E-03 -.225E-02 0.329E-03
   0.335E+01 0.165E+03 0.593E+02   -.332E+01 -.164E+03 -.606E+02   -.299E-01 -.136E+01 0.134E+01   0.758E-03 0.169E-02 -.498E-03
   0.334E+01 -.140E+03 0.659E+02   -.337E+01 0.139E+03 -.673E+02   0.408E-01 0.147E+01 0.135E+01   0.187E-03 -.163E-02 0.450E-03
   0.281E+01 0.168E+03 -.473E+02   -.284E+01 -.166E+03 0.487E+02   0.527E-01 -.142E+01 -.134E+01   -.132E-03 0.129E-02 0.129E-03
   0.309E+00 0.109E+03 0.661E+01   -.295E+00 -.109E+03 -.713E+01   -.812E-02 0.296E+00 0.535E+00   0.894E-04 0.290E-02 -.791E-03
   0.450E+00 -.101E+03 0.366E+01   -.428E+00 0.101E+03 -.313E+01   -.229E-01 -.248E+00 -.545E+00   -.911E-04 -.362E-02 0.126E-03
   0.446E+00 0.106E+03 0.201E+01   -.420E+00 -.107E+03 -.145E+01   -.163E-01 0.321E+00 -.568E+00   0.109E-03 0.234E-02 -.263E-03
   0.527E+00 -.103E+03 0.476E+01   -.486E+00 0.103E+03 -.531E+01   -.337E-01 -.277E+00 0.565E+00   -.738E-04 -.314E-02 0.117E-03
   0.505E-01 -.589E+02 0.335E+01   -.597E-01 0.588E+02 -.333E+01   0.860E-02 0.357E-01 0.241E-01   0.558E-05 -.116E-02 -.584E-03
   0.518E-01 0.713E+02 0.215E+01   -.618E-01 -.712E+02 -.219E+01   0.108E-01 -.382E-01 -.790E-02   0.123E-03 0.967E-03 0.208E-03
   0.517E-01 -.572E+02 0.349E+01   -.626E-01 0.571E+02 -.351E+01   0.846E-02 0.416E-01 -.248E-01   -.168E-03 -.143E-02 -.198E-03
   0.911E-01 0.719E+02 0.102E+01   -.990E-01 -.718E+02 -.994E+00   0.119E-01 -.269E-01 0.209E-01   -.208E-03 0.122E-02 -.468E-04
   0.998E-02 0.274E+02 -.827E+00   -.101E-01 -.274E+02 0.784E+00   0.245E-02 -.570E-01 0.723E-01   -.602E-04 0.488E-03 -.221E-04
   0.162E-01 -.143E+02 0.212E+00   -.159E-01 0.143E+02 -.172E+00   0.931E-03 0.550E-01 -.662E-01   -.390E-04 -.296E-03 -.568E-05
   0.803E-02 0.275E+02 -.142E+01   -.118E-01 -.274E+02 0.146E+01   0.492E-02 -.580E-01 -.667E-01   -.291E-04 0.475E-03 -.254E-04
   0.142E-01 -.146E+02 0.114E+01   -.154E-01 0.145E+02 -.119E+01   0.147E-02 0.620E-01 0.750E-01   -.814E-04 -.454E-03 0.466E-04
   0.517E+01 -.135E+03 -.574E+02   -.515E+01 0.133E+03 0.587E+02   -.724E-02 0.134E+01 -.130E+01   0.468E-03 -.155E-02 -.544E-03
   0.380E+01 0.151E+03 0.515E+02   -.378E+01 -.150E+03 -.528E+02   -.974E-02 -.144E+01 0.133E+01   0.348E-03 0.206E-02 0.815E-04
   0.382E+01 -.137E+03 0.384E+02   -.381E+01 0.135E+03 -.398E+02   -.154E-01 0.141E+01 0.133E+01   -.314E-03 -.157E-02 -.576E-03
   0.326E+01 0.151E+03 -.469E+02   -.324E+01 -.149E+03 0.482E+02   -.195E-02 -.144E+01 -.131E+01   0.982E-04 0.177E-02 0.239E-03
   0.397E+00 0.105E+03 -.202E+00   -.385E+00 -.105E+03 -.348E+00   -.108E-01 0.315E+00 0.560E+00   -.257E-03 0.263E-02 -.199E-03
   0.677E+00 -.901E+02 -.115E+01   -.665E+00 0.904E+02 0.172E+01   -.193E-01 -.299E+00 -.552E+00   0.902E-04 -.249E-02 0.203E-03
   0.393E+00 0.106E+03 -.575E+01   -.364E+00 -.107E+03 0.630E+01   -.372E-01 0.328E+00 -.578E+00   0.311E-03 0.247E-02 0.360E-03
   0.582E+00 -.907E+02 0.637E+01   -.547E+00 0.910E+02 -.691E+01   -.311E-01 -.288E+00 0.555E+00   0.121E-03 -.218E-02 0.297E-03
   0.747E-01 -.556E+02 -.163E+01   -.864E-01 0.555E+02 0.164E+01   0.109E-01 0.342E-01 0.284E-01   0.467E-04 -.108E-02 -.394E-03
   0.584E-01 0.689E+02 0.184E+00   -.704E-01 -.688E+02 -.212E+00   0.139E-01 -.561E-01 -.416E-02   -.112E-03 0.154E-02 0.325E-04
   0.813E-01 -.565E+02 -.270E+01   -.839E-01 0.564E+02 0.267E+01   0.547E-02 0.384E-01 -.175E-01   -.158E-03 -.121E-02 -.259E-03
   0.783E-01 0.690E+02 0.993E+00   -.906E-01 -.690E+02 -.979E+00   0.905E-02 -.453E-01 0.222E-01   -.219E-04 0.166E-02 0.107E-03
   -.105E-02 0.278E+02 -.964E+00   -.107E-02 -.277E+02 0.922E+00   0.362E-02 -.553E-01 0.802E-01   -.410E-04 0.243E-03 0.975E-04
   0.329E-02 -.158E+02 -.183E+01   -.338E-02 0.158E+02 0.187E+01   0.670E-03 0.597E-01 -.759E-01   -.626E-04 -.557E-03 0.602E-04
   0.125E-01 0.277E+02 -.358E-01   -.127E-01 -.277E+02 0.732E-01   0.272E-02 -.495E-01 -.753E-01   -.107E-04 0.346E-03 -.187E-04
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 -----------------------------------------------------------------------------------------------
   0.463E+03 0.415E-01 -.147E+01   -.156E-12 0.227E-11 -.369E-12   -.463E+03 0.178E+00 0.154E+01   0.116E+00 -.507E-01 0.883E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002077     -0.001352      0.027112
      0.00000     12.39458      3.05075        -0.000014      0.012612     -0.027812
      1.93346     10.46111      5.78509         0.001055     -0.011315     -0.033677
      1.93346     12.39458      1.68358         0.000961      0.014962      0.030005
      0.03186     18.24193      4.40704         0.009288      0.015393     -0.002934
      0.03299      4.61204      3.06592        -0.002310     -0.010532      0.010252
      1.96343     18.24358      5.80030        -0.001217      0.025768     -0.010819
      1.96278      4.60954      1.66973         0.001793     -0.030885      0.001553
      0.00924      6.59306      4.40372        -0.006418     -0.017304      0.016685
     -0.00031     16.26224      3.06306         0.002136      0.030066     -0.005255
      1.94333      6.59100      5.79591        -0.011221     -0.009269     -0.007327
      1.93438     16.26312      1.67290         0.001063      0.021671      0.004715
      0.00000     14.32804      4.41792        -0.002080     -0.038948      0.048464
      0.00000      8.52765      3.05075         0.005491      0.061411     -0.055159
      1.93346     14.32804      5.78509         0.000204     -0.045257     -0.051979
      1.93346      8.52765      1.68358         0.002104      0.047458      0.047782
      0.00000     10.46111      9.88659         0.001095     -0.013159      0.029131
      0.00000     12.39458      8.51942         0.001338      0.013863     -0.028147
      1.93346     10.46111     11.25376         0.002053     -0.016790     -0.027886
      1.93346     12.39458      7.15225         0.000116      0.015150      0.031131
      0.02782     18.24294      9.87614         0.014401      0.010340     -0.004472
      0.03581      4.61279      8.52674        -0.004221     -0.013317      0.004966
      1.95972     18.24044     11.26862         0.002793      0.010009     -0.011066
      1.96895      4.61293      7.13854         0.007602     -0.022314     -0.003709
      0.00578      6.58909      9.87207         0.000976     -0.006318      0.014269
      0.00100     16.26539      8.53127         0.000935     -0.003867      0.009486
      1.93820      6.58923     11.26701         0.000821     -0.004764     -0.022221
      1.93508     16.26330      7.14013         0.000028      0.023111      0.014297
      0.00000     14.32804      9.88659        -0.002213     -0.031077      0.043465
      0.00000      8.52765      8.51942         0.002101      0.026726     -0.043032
      1.93346     14.32804     11.25376        -0.000445     -0.048228     -0.046306
      1.93346      8.52765      7.15225         0.009756      0.042270      0.039793
      0.00000     10.46111     15.35526         0.001342     -0.013182      0.040553
      0.00000     12.39458     13.98809         0.000167      0.015559     -0.034142
      1.93346     10.46111      0.31642         0.001611     -0.006719     -0.038320
      1.93346     12.39458     12.62092         0.000774      0.012409      0.037026
      0.03285     18.24121     15.34487         0.013700      0.021866      0.009098
      0.03658      4.61166     13.99747         0.007623     -0.014001     -0.001353
      1.96599     18.24169      0.32951         0.011827      0.019437      0.001025
      1.96953      4.60993     12.60696         0.003333     -0.017933      0.001821
      0.00754      6.58898     15.34348        -0.004467     -0.002445      0.007142
      0.00451     16.26389     14.00260        -0.013984      0.008157     -0.018591
      1.93972      6.58991      0.33113         0.001109     -0.007203     -0.018651
      1.93604     16.26234     12.60987         0.006555      0.009025      0.007567
      0.00000     14.32804     15.35526         0.001035     -0.045507      0.067119
      0.00000      8.52765     13.98809         0.002521      0.031052     -0.040415
      1.93346     14.32804      0.31642         0.000726     -0.033176     -0.055231
      1.93346      8.52765     12.62092         0.000905      0.023747      0.057104
      3.86693     10.46111      4.41792         0.001916     -0.004092      0.032826
      3.86693     12.39458      3.05075         0.000109      0.013950     -0.033013
      5.80039     10.46111      5.78509         0.001817     -0.010053     -0.032756
      5.80039     12.39458      1.68358         0.000941      0.014821      0.030279
      3.89848     18.24733      4.41258         0.010699     -0.015394      0.003895
      3.89791      4.60631      3.05398         0.003178     -0.013447      0.022740
      5.83206     18.24404      5.79878         0.010643      0.008655     -0.012398
      5.83444      4.60959      1.67510         0.022306     -0.015328     -0.016036
      3.87320      6.58473      4.39914         0.005081      0.018357      0.007489
      3.86755     16.26647      3.06642        -0.001329      0.021557     -0.011270
      5.80583      6.59331      5.79251         0.010334     -0.011171     -0.006547
      5.79968     16.26299      1.67143         0.007163      0.024871      0.009965
      3.86693     14.32804      4.41792        -0.000749     -0.028067      0.047281
      3.86693      8.52765      3.05075         0.000748      0.028792     -0.047714
      5.80039     14.32804      5.78509        -0.002801     -0.041767     -0.050936
      5.80039      8.52765      1.68358         0.003604      0.044705      0.049214
      3.86693     10.46111      9.88659         0.002112     -0.014529      0.029027
      3.86693     12.39458      8.51942         0.000945      0.013549     -0.026499
      5.80039     10.46111     11.25376         0.000941     -0.015851     -0.027572
      5.80039     12.39458      7.15225        -0.000025      0.016192      0.032021
      3.89435     18.24052      9.88397         0.014884     -0.003027     -0.004678
      3.90133      4.61272      8.52799         0.006926     -0.015244      0.006838
      5.83144     18.24126     11.26594        -0.009569      0.005909     -0.000047
      5.83413      4.61932      7.14038         0.013166     -0.017719      0.004245
      3.87204      6.58870      9.87370         0.000616     -0.001349      0.009958
      3.86816     16.26637      8.53312        -0.006945     -0.005068      0.009079
      5.80713      6.58967     11.26682        -0.008243      0.002639     -0.023237
      5.80108     16.26418      7.13995         0.004556      0.021613      0.013775
      3.86693     14.32804      9.88659        -0.000907     -0.032143      0.042522
      3.86693      8.52765      8.51942         0.001577      0.025898     -0.033606
      5.80039     14.32804     11.25376         0.002594     -0.041184     -0.043821
      5.80039      8.52765      7.15225        -0.003445      0.045206      0.036455
      3.86693     10.46111     15.35526         0.001276     -0.012869      0.037689
      3.86693     12.39458     13.98809         0.000331      0.015789     -0.032006
      5.80039     10.46111      0.31642         0.002303     -0.006152     -0.038353
      5.80039     12.39458     12.62092         0.000554      0.013714      0.038105
      3.89759     18.24077     15.34433         0.022005      0.008983      0.014379
      3.90274      4.61349     13.99588         0.001906     -0.021559      0.010190
      5.83382     18.23996      0.32575        -0.013558      0.006610     -0.005262
      5.83809      4.61330     12.60925        -0.003576     -0.023082     -0.000198
      3.87460      6.58881     15.34489        -0.002029      0.000362      0.002370
      3.87112     16.26369     14.00118        -0.006740      0.009475     -0.014185
      5.80883      6.58879      0.33281        -0.007367     -0.010521     -0.024010
      5.80527     16.26457     12.60845        -0.002170     -0.000412      0.020610
      3.86693     14.32804     15.35526         0.001768     -0.046500      0.058004
      3.86693      8.52765     13.98809         0.003688      0.026056     -0.032234
      5.80039     14.32804      0.31642        -0.005844     -0.039649     -0.059248
      5.80039      8.52765     12.62092         0.002852      0.028693      0.055669
      7.37780     24.92182      8.59969         0.053486     -0.045391      0.004547
      0.11569      3.32136      4.15875         0.016454     -0.021987     -0.057268
      2.04744      3.31136      0.58626        -0.027428     -0.012041     -0.006741
      0.11863      3.30872      9.60380        -0.049502      0.004630      0.040215
      2.05271      3.31301      6.05657         0.009204      0.004590      0.041941
      0.12011      3.30731     15.07511        -0.002604      0.000418     -0.018175
      2.05396      3.30834     11.52643         0.010251      0.008810      0.031516
      3.98512      3.30418      4.13361        -0.012680      0.026323     -0.002548
      5.92285      3.31012      0.59165        -0.007417      0.007565      0.024944
      3.98976      3.30823      9.60503         0.002888      0.017344     -0.013465
      5.91771      3.31620      6.06104         0.024294      0.007973      0.030321
      3.98481      3.31069     15.07543        -0.001121      0.007937     -0.015803
      5.92174      3.31279     11.52719         0.022833      0.013965      0.019264
      0.11932     19.54093      3.32330        -0.035058     -0.000559      0.002616
      2.04352     19.54391      6.88127         0.004123     -0.003482     -0.011131
      0.10951     19.54769      8.79929        -0.006616     -0.011462      0.017181
      2.04704     19.54034     12.34988        -0.021438      0.003344      0.009916
      0.11640     19.54660     14.26822        -0.045453     -0.010542     -0.030186
      2.05425     19.54391      1.40931        -0.034878     -0.013900     -0.007480
      3.98813     19.54941      3.33469        -0.039594     -0.009617     -0.032901
      5.91708     19.54586      6.88040         0.001034     -0.001576     -0.018809
      3.98281     19.54446      8.80792        -0.029380      0.006477     -0.027142
      5.91630     19.54560     12.34302        -0.002055      0.000074      0.004753
      3.98210     19.54203     14.26432        -0.028741     -0.000141     -0.019469
      5.92097     19.54276      1.40430        -0.013380     -0.000954      0.000493
      7.09257      3.24576      4.81235        -0.019285      0.010211     -0.002291
      1.29164      3.23296     -0.07010         0.026247      0.017717      0.035244
      7.09875      3.23741     10.26399         0.042729      0.006175     -0.053967
      1.28910      3.23340      5.41145         0.011491      0.012422     -0.018254
      7.09816      3.22964     15.72880        -0.011748      0.009784     -0.002875
      1.29762      3.23155     10.87402        -0.008933      0.002909     -0.010598
      3.22840      3.23351      4.78759         0.001457     -0.012603      0.002815
      5.16328      3.23556     -0.05726        -0.009787     -0.008551     -0.018179
      3.23467      3.22990     10.25934        -0.007155      0.002776     -0.005028
      5.16586      3.24318      5.40428        -0.055570     -0.016801     -0.022893
      3.22466      3.23328     15.72404         0.009453      0.004980      0.005094
      5.16938      3.24245     10.86899        -0.028989     -0.009587     -0.002894
      7.09701     19.61729      2.66800         0.019478     -0.011120      0.029488
      1.28389     19.62555      7.53044         0.019193     -0.008939     -0.004245
      7.09091     19.61701      8.13950        -0.002532      0.000524      0.016632
      1.29158     19.61817     13.00578         0.014727     -0.007712     -0.024147
      7.09475     19.62184     13.61155         0.029142     -0.008695      0.038957
      1.29372     19.62256      2.05922         0.034750     -0.011560     -0.012256
      3.23110     19.62232      2.68045         0.023380      0.005998      0.015705
      5.16262     19.61813      7.53575        -0.027654      0.001281      0.003129
      3.22272     19.62457      8.15929         0.019037      0.002654      0.002981
      5.16081     19.61794     12.99825        -0.002462      0.004272     -0.004292
      3.22458     19.61630     13.61002         0.025055     -0.004061      0.021407
      5.16662     19.61832      2.05950        -0.009267      0.003825     -0.003273
      6.90639     26.99273     10.47813         0.010327      0.015671     -0.041613
      5.41811     26.28485     11.16572         0.002778     -0.001147     -0.020987
      6.98450     26.03878     11.98303        -0.025046      0.011213     -0.046301
      6.81964     23.62929     11.89756        -0.029884     -0.005702     -0.054450
      5.23971     23.65219     11.06863         0.009766      0.000898     -0.020735
      6.62542     22.80392     10.32976         0.020442     -0.051877     -0.064792
      6.56593     27.14159      7.02794        -0.013979     -0.022308      0.024295
      6.28281     26.31891      5.47175        -0.019523      0.003894      0.060326
      4.94781     26.48781      6.64197        -0.002023     -0.020453      0.032917
      4.77322     23.83879      6.54580         0.005048      0.017705      0.031589
      6.12295     23.91920      5.38244        -0.024177     -0.005404      0.063359
      6.29145     22.95330      6.87044        -0.015401      0.018868      0.022862
      0.49878     26.14725      8.56898         0.020338     -0.009352     -0.008088
      0.32024     23.59231      8.47587         0.010344      0.036967     -0.006312
      6.74698     24.90597     10.21414        -0.008748      0.002799      0.029537
      6.44460     25.03882      7.14363        -0.056706      0.032083      0.000005
      6.49798     26.10962     10.98887        -0.003192     -0.038889      0.027098
      6.33473     23.69442     10.90177        -0.015583      0.063112      0.066871
      6.03635     26.30162      6.55322         0.057211      0.042728     -0.043785
      5.87724     23.88874      6.46403         0.034961     -0.071924     -0.066698
 -----------------------------------------------------------------------------------
    total drift:                                0.030483      0.168436      0.081253


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7786354368 eV

  energy  without entropy=     -902.8692552371  energy(sigma->0) =     -902.80884204
 
 d Force = 0.1924258E-02[ 0.143E-03, 0.371E-02]  d Energy = 0.1842838E-02 0.814E-04
 d Force = 0.1576395E+02[ 0.158E+02, 0.157E+02]  d Ewald  = 0.1576398E+02-0.355E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  132(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.5313187E-03  (-0.6163764E-01)
 number of electron     595.9999786 magnetization 
 augmentation part       -4.7289126 magnetization 

  free energy =  -0.902779172899E+03  energy without entropy=  -0.902867876511E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  132(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1449969E-02  (-0.1607070E-02)
 number of electron     595.9999786 magnetization 
 augmentation part       -4.7263688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9005
  0.9005

  free energy =  -0.902780622868E+03  energy without entropy=  -0.902873545309E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  132(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.4339316E-04  (-0.7843869E-04)
 number of electron     595.9999786 magnetization 
 augmentation part       -4.7292345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8153
  1.1590  0.4716

  free energy =  -0.902780666261E+03  energy without entropy=  -0.902866848546E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  132(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1395104E-03  (-0.3650407E-04)
 number of electron     595.9999786 magnetization 
 augmentation part       -4.7266909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2247
  2.3475  0.9842  0.3424

  free energy =  -0.902780526750E+03  energy without entropy=  -0.902872527549E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  132(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1237997E-04  (-0.1789052E-04)
 number of electron     595.9999786 magnetization 
 augmentation part       -4.7276065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1648
  2.3785  0.9681  0.9681  0.3447

  free energy =  -0.902780514370E+03  energy without entropy=  -0.902870914249E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  132(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.3040863E-05  (-0.5545564E-05)
 number of electron     595.9999786 magnetization 
 augmentation part       -4.7276065 magnetization 

  free energy =  -0.902780517411E+03  energy without entropy=  -0.902870855508E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6453       2 -87.6459       3 -87.6458       4 -87.6463       5 -88.0256
       6 -88.0300       7 -88.0196       8 -88.0291       9 -87.6281      10 -87.6289
      11 -87.6301      12 -87.6296      13 -87.6532      14 -87.6519      15 -87.6541
      16 -87.6537      17 -87.6484      18 -87.6466      19 -87.6477      20 -87.6458
      21 -88.0252      22 -88.0240      23 -88.0233      24 -88.0218      25 -87.6296
      26 -87.6301      27 -87.6293      28 -87.6279      29 -87.6542      30 -87.6575
      31 -87.6534      32 -87.6555      33 -87.6467      34 -87.6477      35 -87.6458
      36 -87.6466      37 -88.0266      38 -88.0302      39 -88.0232      40 -88.0273
      41 -87.6334      42 -87.6295      43 -87.6313      44 -87.6276      45 -87.6558
      46 -87.6560      47 -87.6549      48 -87.6562      49 -87.6474      50 -87.6472
      51 -87.6457      52 -87.6464      53 -88.0238      54 -88.0252      55 -88.0283
      56 -88.0264      57 -87.6328      58 -87.6324      59 -87.6309      60 -87.6302
      61 -87.6537      62 -87.6543      63 -87.6553      64 -87.6547      65 -87.6466
      66 -87.6460      67 -87.6473      68 -87.6462      69 -88.0185      70 -88.0239
      71 -88.0192      72 -88.0226      73 -87.6304      74 -87.6285      75 -87.6308
      76 -87.6314      77 -87.6528      78 -87.6548      79 -87.6541      80 -87.6559
      81 -87.6458      82 -87.6461      83 -87.6466      84 -87.6467      85 -88.0204
      86 -88.0235      87 -88.0233      88 -88.0250      89 -87.6327      90 -87.6288
      91 -87.6321      92 -87.6293      93 -87.6534      94 -87.6554      95 -87.6544
      96 -87.6555      97 -86.2222      98 -74.8155      99 -74.8128     100 -74.8168
     101 -74.8050     102 -74.8291     103 -74.8250     104 -74.8181     105 -74.8260
     106 -74.8243     107 -74.8333     108 -74.8127     109 -74.8241     110 -74.8158
     111 -74.7994     112 -74.8099     113 -74.8153     114 -74.8251     115 -74.8113
     116 -74.8190     117 -74.8382     118 -74.8168     119 -74.8202     120 -74.8114
     121 -74.8261     122 -38.1874     123 -38.1843     124 -38.1949     125 -38.1763
     126 -38.2099     127 -38.2102     128 -38.1948     129 -38.2093     130 -38.2057
     131 -38.2206     132 -38.1991     133 -38.2011     134 -38.1976     135 -38.1839
     136 -38.1905     137 -38.1908     138 -38.2045     139 -38.1881     140 -38.2008
     141 -38.2195     142 -38.2049     143 -38.1976     144 -38.1852     145 -38.2149
     146 -34.9813     147 -34.6922     148 -34.7506     149 -34.7460     150 -34.6818
     151 -34.9654     152 -34.9600     153 -34.7371     154 -34.6679     155 -34.6629
     156 -34.7310     157 -34.9479     158 -33.4339     159 -33.4374     160 -66.0332
     161 -66.0374     162 -52.1060     163 -52.0980     164 -52.0982     165 -52.0919
 
 
 
 E-fermi :   2.2499     XC(G=0):  -6.8069     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5040      2.00000
      2     -19.4987      2.00000
      3     -19.4758      2.00000
      4     -19.4726      2.00000
      5     -19.4697      2.00000
      6     -19.4682      2.00000
      7     -19.0158      2.00000
      8     -19.0139      2.00000
      9     -19.0132      2.00000
     10     -19.0105      2.00000
     11     -19.0104      2.00000
     12     -19.0095      2.00000
     13     -19.0095      2.00000
     14     -19.0091      2.00000
     15     -19.0089      2.00000
     16     -19.0086      2.00000
     17     -19.0071      2.00000
     18     -19.0056      2.00000
     19     -18.5987      2.00000
     20     -18.5960      2.00000
     21     -18.5944      2.00000
     22     -18.5937      2.00000
     23     -18.5557      2.00000
     24     -18.5542      2.00000
     25     -15.4168      2.00000
     26     -15.1985      2.00000
     27     -10.4942      2.00000
     28     -10.4414      2.00000
     29     -10.2447      2.00000
     30      -9.9129      2.00000
     31      -9.7750      2.00000
     32      -9.7747      2.00000
     33      -9.4629      2.00000
     34      -9.4624      2.00000
     35      -9.4448      2.00000
     36      -9.0394      2.00000
     37      -9.0389      2.00000
     38      -8.9281      2.00000
     39      -8.7501      2.00000
     40      -8.6184      2.00000
     41      -8.6173      2.00000
     42      -8.4045      2.00000
     43      -8.4040      2.00000
     44      -8.3570      2.00000
     45      -8.2876      2.00000
     46      -8.2863      2.00000
     47      -8.2677      2.00000
     48      -8.2670      2.00000
     49      -8.1277      2.00000
     50      -8.1267      2.00000
     51      -8.1263      2.00000
     52      -8.1256      2.00000
     53      -8.1157      2.00000
     54      -8.1149      2.00000
     55      -8.1146      2.00000
     56      -8.0467      2.00000
     57      -8.0450      2.00000
     58      -8.0270      2.00000
     59      -8.0263      2.00000
     60      -8.0251      2.00000
     61      -8.0240      2.00000
     62      -8.0230      2.00000
     63      -8.0228      2.00000
     64      -7.8143      2.00000
     65      -7.8132      2.00000
     66      -7.8128      2.00000
     67      -7.8122      2.00000
     68      -7.7872      2.00000
     69      -7.7856      2.00000
     70      -7.6849      2.00000
     71      -7.4362      2.00000
     72      -7.4353      2.00000
     73      -7.4024      2.00000
     74      -7.4020      2.00000
     75      -7.4014      2.00000
     76      -7.4008      2.00000
     77      -7.1972      2.00000
     78      -7.1946      2.00000
     79      -7.1866      2.00000
     80      -7.1838      2.00000
     81      -6.9937      2.00000
     82      -6.9869      2.00000
     83      -6.9772      2.00000
     84      -6.8849      2.00000
     85      -6.8840      2.00000
     86      -6.7825      2.00000
     87      -6.7817      2.00000
     88      -6.7815      2.00000
     89      -6.7811      2.00000
     90      -6.4505      2.00000
     91      -6.1871      2.00000
     92      -6.1860      2.00000
     93      -6.1561      2.00000
     94      -6.1530      2.00000
     95      -6.1336      2.00000
     96      -6.0928      2.00000
     97      -6.0896      2.00000
     98      -6.0511      2.00000
     99      -6.0502      2.00000
    100      -6.0496      2.00000
    101      -6.0492      2.00000
    102      -6.0344      2.00000
    103      -5.6939      2.00000
    104      -5.4774      2.00000
    105      -5.4766      2.00000
    106      -5.4312      2.00000
    107      -5.4242      2.00000
    108      -5.3878      2.00000
    109      -5.3873      2.00000
    110      -5.3869      2.00000
    111      -5.3865      2.00000
    112      -5.1232      2.00000
    113      -5.1231      2.00000
    114      -5.1230      2.00000
    115      -5.1228      2.00000
    116      -5.0861      2.00000
    117      -5.0169      2.00000
    118      -5.0162      2.00000
    119      -4.8636      2.00000
    120      -4.8619      2.00000
    121      -4.8596      2.00000
    122      -4.8595      2.00000
    123      -4.6860      2.00000
    124      -4.6853      2.00000
    125      -4.6847      2.00000
    126      -4.6830      2.00000
    127      -4.6724      2.00000
    128      -4.6572      2.00000
    129      -4.6566      2.00000
    130      -4.6552      2.00000
    131      -4.6534      2.00000
    132      -4.5128      2.00000
    133      -4.3892      2.00000
    134      -4.3890      2.00000
    135      -4.3483      2.00000
    136      -4.3470      2.00000
    137      -4.2537      2.00000
    138      -4.1541      2.00000
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    336       4.2067     -0.00000
    337       4.2185     -0.00000
    338       4.2192     -0.00000
    339       4.3962     -0.00000
    340       4.3983     -0.00000
    341       4.3996     -0.00000
    342       4.4001     -0.00000
    343       4.4941     -0.00000
    344       4.4949     -0.00000
    345       4.4958     -0.00000
    346       4.4960     -0.00000
    347       4.4971     -0.00000
    348       4.4980     -0.00000
    349       4.5473     -0.00000
    350       4.5477     -0.00000
    351       4.5494     -0.00000
    352       4.5501     -0.00000
    353       4.5917     -0.00000
    354       4.5950     -0.00000
    355       4.8247     -0.00000
    356       4.8268     -0.00000
    357       4.8271     -0.00000
    358       4.8284     -0.00000
    359       4.9528     -0.00000
    360       4.9558     -0.00000
    361       4.9955     -0.00000
    362       4.9961     -0.00000
    363       4.9967     -0.00000
    364       4.9970     -0.00000
    365       5.0029     -0.00000
    366       5.0034     -0.00000
    367       5.1286     -0.00000
    368       5.1307     -0.00000
    369       5.1313     -0.00000
    370       5.1319     -0.00000
    371       5.1524     -0.00000
    372       5.1548     -0.00000
    373       5.3175     -0.00000
    374       5.3224     -0.00000
    375       5.3564     -0.00000
    376       5.3582     -0.00000
    377       5.3585     -0.00000
    378       5.3594     -0.00000
    379       5.4145     -0.00000
    380       5.4165     -0.00000
    381       5.4177     -0.00000
    382       5.4187     -0.00000
    383       5.6485     -0.00000
    384       5.6487     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.863  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.003  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.902  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.003   2.893  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23671.79588-33744.85803 24064.03708    51.25112   -51.54935   101.32345
  Hartree 30538.55196-24577.44011 29820.73859    32.46443   -48.23735    72.17585
  E(xc)   -2173.76624 -2177.12002 -2170.75789     0.06630     0.01379     0.07596
  Local  -61635.08129 50814.69922-61222.25959   -81.41676   100.32473  -171.30911
  n-local  2964.78589  2972.22772  2982.50941     0.57912     0.10130     0.67219
  augment  -398.19593  -385.44274  -397.70286    -0.10100    -0.00693    -0.08707
  Kinetic  6763.60547  6814.87778  6609.65163    -2.69298    -0.76690    -2.93652
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.9532523    -20.7051752    -51.4326215      0.1502344     -0.1207046     -0.0852622
  in kB       -2.6406625     -9.1841196    -22.8137816      0.0666389     -0.0535405     -0.0378194
  external PRESSURE =     -11.5461879 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.570E-02 0.274E+02 0.168E+01   0.552E-02 -.274E+02 -.172E+01   0.254E-02 -.419E-01 0.712E-01   0.667E-04 0.571E-03 -.781E-04
   -.990E-02 -.162E+02 0.171E+01   0.847E-02 0.161E+02 -.167E+01   0.152E-02 0.578E-01 -.706E-01   0.405E-04 -.444E-03 -.804E-04
   -.193E-01 0.273E+02 0.156E+01   0.162E-01 -.273E+02 -.152E+01   0.425E-02 -.532E-01 -.752E-01   0.176E-03 0.298E-03 -.128E-03
   -.145E-01 -.165E+02 0.835E+00   0.139E-01 0.165E+02 -.876E+00   0.152E-02 0.561E-01 0.714E-01   0.131E-03 -.379E-03 0.765E-04
   0.182E+01 -.149E+03 -.365E+02   -.178E+01 0.148E+03 0.378E+02   -.313E-01 0.142E+01 -.131E+01   0.217E-03 0.268E-02 -.297E-03
   0.233E+01 0.165E+03 0.603E+02   -.235E+01 -.164E+03 -.616E+02   0.178E-01 -.145E+01 0.128E+01   0.385E-03 -.364E-02 0.545E-03
   0.187E+01 -.143E+03 0.653E+02   -.186E+01 0.142E+03 -.666E+02   -.616E-03 0.140E+01 0.127E+01   -.249E-03 0.210E-02 0.137E-02
   0.297E+01 0.168E+03 -.479E+02   -.292E+01 -.167E+03 0.492E+02   -.472E-01 -.143E+01 -.128E+01   0.145E-03 -.300E-02 -.118E-02
   0.727E-01 0.108E+03 0.643E+01   -.576E-01 -.109E+03 -.699E+01   -.196E-01 0.286E+00 0.573E+00   0.124E-04 0.694E-03 0.810E-03
   0.191E+00 -.101E+03 0.376E+01   -.160E+00 0.101E+03 -.321E+01   -.269E-01 -.258E+00 -.542E+00   0.172E-03 -.741E-03 -.411E-03
   -.212E-01 0.107E+03 0.179E+01   0.319E-01 -.107E+03 -.124E+01   -.201E-01 0.321E+00 -.556E+00   -.998E-05 0.112E-02 -.235E-03
   0.135E+00 -.103E+03 0.476E+01   -.117E+00 0.103E+03 -.531E+01   -.171E-01 -.286E+00 0.547E+00   0.127E-03 -.107E-02 0.496E-03
   -.582E-01 -.588E+02 0.328E+01   0.472E-01 0.587E+02 -.327E+01   0.843E-02 0.288E-01 0.404E-01   0.312E-04 -.131E-02 0.544E-04
   0.516E-01 0.712E+02 0.232E+01   -.544E-01 -.712E+02 -.232E+01   0.851E-02 -.118E-02 -.443E-01   0.218E-04 0.143E-02 -.294E-03
   -.370E-01 -.573E+02 0.350E+01   0.309E-01 0.572E+02 -.352E+01   0.566E-02 0.312E-01 -.355E-01   0.216E-03 -.103E-02 -.144E-04
   0.718E-02 0.719E+02 0.969E+00   -.156E-01 -.718E+02 -.940E+00   0.995E-02 -.261E-01 0.217E-01   0.401E-03 0.107E-02 -.121E-03
   -.827E-02 0.274E+02 -.815E+00   0.668E-02 -.274E+02 0.780E+00   0.304E-02 -.632E-01 0.655E-01   0.365E-04 0.348E-03 -.607E-04
   -.136E-01 -.143E+02 0.210E+00   0.141E-01 0.143E+02 -.174E+00   0.979E-03 0.545E-01 -.643E-01   0.573E-04 -.230E-03 0.705E-04
   -.657E-02 0.275E+02 -.141E+01   0.819E-02 -.275E+02 0.145E+01   0.620E-03 -.620E-01 -.665E-01   0.119E-05 0.308E-03 -.431E-04
   -.139E-01 -.146E+02 0.115E+01   0.126E-01 0.145E+02 -.119E+01   0.145E-02 0.595E-01 0.745E-01   0.717E-04 -.247E-03 0.911E-05
   0.290E+00 -.132E+03 -.576E+02   -.315E+00 0.131E+03 0.589E+02   0.386E-01 0.139E+01 -.131E+01   0.267E-03 0.206E-02 -.122E-02
   0.186E+01 0.150E+03 0.516E+02   -.185E+01 -.149E+03 -.529E+02   -.855E-02 -.142E+01 0.131E+01   -.543E-03 -.110E-02 0.352E-03
   0.215E+01 -.141E+03 0.397E+02   -.210E+01 0.139E+03 -.410E+02   -.446E-01 0.142E+01 0.128E+01   0.174E-03 0.126E-02 0.810E-04
   0.221E+01 0.153E+03 -.472E+02   -.219E+01 -.151E+03 0.485E+02   -.366E-02 -.140E+01 -.128E+01   -.111E-03 -.446E-03 -.225E-03
   0.867E-01 0.105E+03 -.124E+00   -.592E-01 -.105E+03 -.417E+00   -.264E-01 0.305E+00 0.551E+00   0.572E-04 0.836E-03 0.264E-03
   -.171E+00 -.895E+02 -.126E+01   0.192E+00 0.898E+02 0.180E+01   -.186E-01 -.286E+00 -.515E+00   0.103E-03 -.842E-03 -.483E-03
   0.166E+00 0.107E+03 -.578E+01   -.142E+00 -.107E+03 0.632E+01   -.217E-01 0.313E+00 -.554E+00   -.122E-03 0.110E-02 -.247E-03
   -.285E-02 -.914E+02 0.625E+01   0.236E-01 0.918E+02 -.680E+01   -.170E-01 -.293E+00 0.564E+00   -.168E-03 -.637E-03 0.681E-03
   -.854E-01 -.555E+02 -.164E+01   0.700E-01 0.555E+02 0.166E+01   0.125E-01 0.435E-01 0.213E-01   -.200E-04 -.762E-03 -.149E-03
   -.107E-02 0.688E+02 0.219E+00   -.786E-02 -.687E+02 -.240E+00   0.107E-01 -.449E-01 -.204E-01   0.184E-04 0.998E-03 0.754E-05
   -.234E-01 -.566E+02 -.260E+01   0.168E-01 0.565E+02 0.259E+01   0.607E-02 0.184E-01 -.360E-01   0.119E-03 -.722E-03 -.137E-03
   0.435E-01 0.691E+02 0.102E+01   -.386E-01 -.690E+02 -.100E+01   0.506E-02 -.432E-01 0.208E-01   0.196E-03 0.927E-03 -.620E-04
   0.309E-02 0.278E+02 -.958E+00   -.345E-02 -.277E+02 0.924E+00   0.195E-02 -.552E-01 0.756E-01   0.305E-04 0.207E-03 0.769E-04
   -.129E-02 -.158E+02 -.184E+01   0.163E-03 0.158E+02 0.188E+01   0.143E-02 0.659E-01 -.677E-01   0.134E-04 -.315E-03 0.971E-04
   -.850E-02 0.277E+02 -.427E-01   0.843E-02 -.277E+02 0.825E-01   0.201E-02 -.472E-01 -.776E-01   0.523E-04 0.280E-03 0.117E-03
   -.848E-02 -.152E+02 -.207E+01   0.100E-01 0.152E+02 0.203E+01   -.617E-03 0.500E-01 0.786E-01   -.388E-05 -.245E-03 -.552E-05
   0.223E+01 -.160E+03 -.601E+02   -.223E+01 0.158E+03 0.614E+02   0.203E-01 0.144E+01 -.133E+01   -.153E-03 0.684E-03 -.753E-03
   0.256E+01 0.163E+03 0.435E+02   -.255E+01 -.162E+03 -.448E+02   0.143E-02 -.141E+01 0.134E+01   0.219E-03 -.834E-03 0.206E-03
   0.269E+01 -.163E+03 0.502E+02   -.266E+01 0.161E+03 -.515E+02   -.207E-01 0.142E+01 0.130E+01   0.113E-03 0.180E-03 0.443E-03
   0.251E+01 0.160E+03 -.604E+02   -.249E+01 -.158E+03 0.618E+02   -.159E-01 -.145E+01 -.131E+01   0.783E-04 -.709E-03 0.483E-03
   0.303E+00 0.112E+03 -.206E+00   -.268E+00 -.112E+03 -.313E+00   -.358E-01 0.290E+00 0.530E+00   -.953E-04 0.111E-02 0.140E-03
   0.217E+00 -.996E+02 -.855E+01   -.179E+00 0.999E+02 0.909E+01   -.487E-01 -.278E+00 -.560E+00   -.890E-04 -.112E-02 -.331E-03
   0.802E-01 0.113E+03 -.208E+01   -.772E-01 -.113E+03 0.262E+01   0.393E-03 0.287E+00 -.558E+00   0.339E-04 0.105E-02 -.373E-03
   0.261E-01 -.961E+02 -.512E+01   -.215E-01 0.964E+02 0.457E+01   0.262E-02 -.296E+00 0.567E+00   -.253E-04 -.116E-02 -.117E-03
   0.154E-01 -.609E+02 -.237E+01   -.178E-01 0.608E+02 0.238E+01   0.299E-02 0.157E-01 0.519E-01   -.612E-04 -.109E-02 -.639E-04
   0.449E-01 0.714E+02 -.195E+01   -.500E-01 -.713E+02 0.191E+01   0.713E-02 -.518E-01 -.980E-02   -.363E-04 0.722E-03 0.288E-03
   -.394E-01 -.616E+02 -.159E+00   0.275E-01 0.615E+02 0.144E+00   0.124E-01 0.468E-01 -.388E-01   0.119E-03 -.116E-02 0.166E-03
   -.460E-02 0.706E+02 -.255E+01   -.671E-02 -.705E+02 0.258E+01   0.125E-01 -.562E-01 0.286E-01   -.296E-04 0.861E-03 0.980E-04
   0.839E-02 0.275E+02 0.169E+01   -.876E-02 -.274E+02 -.172E+01   0.251E-02 -.498E-01 0.640E-01   -.543E-04 0.903E-04 -.297E-03
   0.753E-02 -.162E+02 0.170E+01   -.873E-02 0.161E+02 -.167E+01   0.138E-02 0.565E-01 -.663E-01   -.510E-04 -.184E-03 0.770E-04
   0.205E-01 0.273E+02 0.156E+01   -.198E-01 -.273E+02 -.152E+01   0.141E-02 -.477E-01 -.757E-01   -.151E-03 0.337E-03 -.206E-03
   0.148E-01 -.165E+02 0.839E+00   -.139E-01 0.165E+02 -.878E+00   0.244E-03 0.557E-01 0.704E-01   -.138E-03 -.374E-03 0.103E-03
   0.430E+01 -.150E+03 -.367E+02   -.425E+01 0.148E+03 0.380E+02   -.330E-01 0.134E+01 -.133E+01   -.230E-03 -.587E-03 0.792E-03
   0.339E+01 0.165E+03 0.593E+02   -.335E+01 -.164E+03 -.606E+02   -.385E-01 -.135E+01 0.134E+01   0.137E-03 0.355E-03 -.109E-02
   0.336E+01 -.140E+03 0.659E+02   -.339E+01 0.138E+03 -.673E+02   0.334E-01 0.146E+01 0.135E+01   0.677E-03 0.270E-02 0.162E-02
   0.279E+01 0.168E+03 -.474E+02   -.282E+01 -.166E+03 0.487E+02   0.487E-01 -.140E+01 -.134E+01   -.128E-05 -.130E-02 -.178E-03
   0.292E+00 0.109E+03 0.657E+01   -.280E+00 -.109E+03 -.710E+01   -.695E-02 0.273E+00 0.546E+00   0.203E-04 0.171E-02 -.596E-03
   0.446E+00 -.101E+03 0.365E+01   -.425E+00 0.101E+03 -.311E+01   -.202E-01 -.233E+00 -.544E+00   -.173E-03 -.155E-02 0.864E-04
   0.455E+00 0.106E+03 0.199E+01   -.424E+00 -.107E+03 -.143E+01   -.244E-01 0.317E+00 -.563E+00   0.192E-03 0.104E-02 -.311E-03
   0.524E+00 -.103E+03 0.478E+01   -.481E+00 0.103E+03 -.534E+01   -.336E-01 -.273E+00 0.559E+00   -.197E-03 -.118E-02 0.279E-03
   0.474E-01 -.588E+02 0.333E+01   -.560E-01 0.588E+02 -.331E+01   0.823E-02 0.284E-01 0.297E-01   -.735E-04 -.812E-03 -.490E-03
   0.600E-01 0.713E+02 0.218E+01   -.680E-01 -.712E+02 -.221E+01   0.981E-02 -.230E-01 -.194E-01   0.681E-04 0.519E-03 0.428E-03
   0.452E-01 -.572E+02 0.348E+01   -.556E-01 0.571E+02 -.351E+01   0.823E-02 0.465E-01 -.202E-01   -.238E-03 -.106E-02 -.198E-03
   0.831E-01 0.719E+02 0.101E+01   -.905E-01 -.718E+02 -.982E+00   0.120E-01 -.264E-01 0.207E-01   -.419E-03 0.935E-03 0.104E-04
   0.878E-02 0.274E+02 -.823E+00   -.856E-02 -.274E+02 0.780E+00   0.228E-02 -.567E-01 0.724E-01   -.400E-04 0.276E-03 -.124E-03
   0.145E-01 -.143E+02 0.218E+00   -.144E-01 0.143E+02 -.177E+00   0.857E-03 0.552E-01 -.664E-01   -.667E-04 -.756E-04 0.972E-04
   0.702E-02 0.275E+02 -.141E+01   -.109E-01 -.275E+02 0.145E+01   0.499E-02 -.570E-01 -.666E-01   -.355E-05 0.359E-03 -.328E-04
   0.120E-01 -.145E+02 0.115E+01   -.134E-01 0.145E+02 -.119E+01   0.146E-02 0.623E-01 0.740E-01   -.778E-04 -.290E-03 0.746E-04
   0.519E+01 -.135E+03 -.574E+02   -.517E+01 0.133E+03 0.587E+02   -.113E-01 0.135E+01 -.132E+01   -.130E-03 0.170E-03 -.517E-03
   0.384E+01 0.151E+03 0.516E+02   -.382E+01 -.150E+03 -.529E+02   -.122E-01 -.142E+01 0.132E+01   0.320E-03 -.148E-04 -.170E-03
   0.380E+01 -.137E+03 0.384E+02   -.380E+01 0.135E+03 -.397E+02   -.143E-01 0.141E+01 0.133E+01   -.100E-03 0.581E-03 -.317E-03
   0.328E+01 0.151E+03 -.468E+02   -.327E+01 -.149E+03 0.481E+02   -.615E-02 -.143E+01 -.130E+01   0.610E-03 -.132E-02 0.231E-04
   0.389E+00 0.105E+03 -.191E+00   -.378E+00 -.105E+03 -.360E+00   -.967E-02 0.308E+00 0.560E+00   -.983E-04 0.119E-02 -.117E-03
   0.673E+00 -.901E+02 -.113E+01   -.661E+00 0.904E+02 0.169E+01   -.171E-01 -.285E+00 -.559E+00   -.122E-03 -.998E-03 0.345E-03
   0.403E+00 0.106E+03 -.577E+01   -.371E+00 -.107E+03 0.632E+01   -.428E-01 0.324E+00 -.573E+00   0.166E-03 0.952E-03 -.281E-03
   0.605E+00 -.907E+02 0.642E+01   -.565E+00 0.910E+02 -.696E+01   -.370E-01 -.289E+00 0.549E+00   0.164E-03 -.552E-03 0.678E-03
   0.730E-01 -.556E+02 -.165E+01   -.837E-01 0.555E+02 0.166E+01   0.104E-01 0.242E-01 0.361E-01   -.810E-05 -.393E-03 -.322E-03
   0.560E-01 0.689E+02 0.200E+00   -.684E-01 -.688E+02 -.227E+00   0.146E-01 -.517E-01 -.729E-02   -.113E-03 0.823E-03 0.129E-03
   0.742E-01 -.565E+02 -.270E+01   -.769E-01 0.564E+02 0.267E+01   0.527E-02 0.347E-01 -.191E-01   -.152E-03 -.690E-03 -.242E-03
   0.799E-01 0.691E+02 0.101E+01   -.903E-01 -.690E+02 -.988E+00   0.836E-02 -.473E-01 0.195E-01   -.215E-04 0.935E-03 0.847E-04
   -.231E-02 0.278E+02 -.966E+00   -.263E-04 -.277E+02 0.925E+00   0.372E-02 -.553E-01 0.797E-01   -.326E-04 0.219E-03 0.133E-03
   0.244E-02 -.158E+02 -.183E+01   -.251E-02 0.158E+02 0.187E+01   0.499E-03 0.601E-01 -.754E-01   -.283E-04 -.299E-03 0.113E-03
   0.110E-01 0.277E+02 -.425E-01   -.111E-01 -.277E+02 0.794E-01   0.278E-02 -.497E-01 -.751E-01   -.446E-04 0.303E-03 0.729E-04
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 -----------------------------------------------------------------------------------------------
   0.463E+03 -.167E+00 -.137E+01   0.135E-12 0.675E-12 0.156E-12   -.463E+03 0.339E+00 0.144E+01   0.589E-01 -.980E-02 0.431E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002334     -0.001559      0.027529
      0.00000     12.39458      3.05075         0.000038      0.012951     -0.028282
      1.93346     10.46111      5.78509         0.001240     -0.011311     -0.033929
      1.93346     12.39458      1.68358         0.000952      0.014771      0.029949
      0.03196     18.24212      4.40687         0.008649      0.012946      0.003602
      0.03317      4.61149      3.06571         0.003065     -0.005828      0.005046
      1.96279     18.24402      5.80108         0.008310      0.022111     -0.015579
      1.96265      4.60919      1.66905         0.006333     -0.024252      0.004802
      0.00970      6.59239      4.40457        -0.004608     -0.011916      0.006189
     -0.00091     16.26276      3.06236         0.003870      0.023419      0.005084
      1.94418      6.59114      5.79576        -0.009513     -0.010127     -0.007909
      1.93412     16.26299      1.67354         0.001542      0.023291     -0.003072
      0.00000     14.32804      4.41792        -0.002639     -0.033903      0.045692
      0.00000      8.52765      3.05075         0.005648      0.054555     -0.051382
      1.93346     14.32804      5.78509        -0.000282     -0.043213     -0.051860
      1.93346      8.52765      1.68358         0.001868      0.049349      0.049463
      0.00000     10.46111      9.88659         0.001397     -0.013128      0.029373
      0.00000     12.39458      8.51942         0.001433      0.013774     -0.028306
      1.93346     10.46111     11.25376         0.002155     -0.016714     -0.027833
      1.93346     12.39458      7.15225         0.000132      0.015231      0.031353
      0.02778     18.24378      9.87582         0.013588     -0.000087     -0.001447
      0.03580      4.61255      8.52713        -0.002688     -0.011709      0.001503
      1.95954     18.24064     11.26860         0.005618      0.009642     -0.009429
      1.96882      4.61245      7.13801         0.010288     -0.018541      0.005080
      0.00572      6.58902      9.87250         0.001060     -0.005851      0.009547
      0.00037     16.26500      8.53110         0.002711      0.003854      0.015095
      1.93829      6.58942     11.26678         0.001522     -0.009283     -0.018519
      1.93452     16.26316      7.14074         0.003495      0.024561      0.009234
      0.00000     14.32804      9.88659        -0.002939     -0.032217      0.044595
      0.00000      8.52765      8.51942         0.001679      0.025042     -0.041688
      1.93346     14.32804     11.25376        -0.000533     -0.050047     -0.047792
      1.93346      8.52765      7.15225         0.009988      0.042032      0.040721
      0.00000     10.46111     15.35526         0.001529     -0.013380      0.040985
      0.00000     12.39458     13.98809         0.000220      0.015600     -0.034334
      1.93346     10.46111      0.31642         0.001908     -0.006351     -0.038159
      1.93346     12.39458     12.62092         0.000819      0.012263      0.036970
      0.03255     18.24150     15.34431         0.016878      0.020780      0.009590
      0.03682      4.61099     13.99792         0.008055     -0.009747     -0.005920
      1.96585     18.24170      0.32963         0.008875      0.017126     -0.001182
      1.96953      4.60959     12.60689         0.005326     -0.010182      0.006763
      0.00735      6.58919     15.34306        -0.001141     -0.006728      0.010772
      0.00385     16.26365     14.00242        -0.011410      0.012036     -0.019371
      1.93982      6.59074      0.33059         0.003363     -0.016994     -0.018166
      1.93558     16.26192     12.60983         0.007123      0.014456      0.008209
      0.00000     14.32804     15.35526         0.000434     -0.045687      0.067963
      0.00000      8.52765     13.98809         0.001884      0.033039     -0.042914
      1.93346     14.32804      0.31642         0.000548     -0.031691     -0.053916
      1.93346      8.52765     12.62092         0.001036      0.023868      0.057252
      3.86693     10.46111      4.41792         0.001996     -0.003593      0.032117
      3.86693     12.39458      3.05075         0.000042      0.013837     -0.032347
      5.80039     10.46111      5.78509         0.001879     -0.010389     -0.033638
      5.80039     12.39458      1.68358         0.000896      0.014877      0.030678
      3.89853     18.24703      4.41338         0.008514     -0.012596     -0.001146
      3.89840      4.60646      3.05339         0.000425     -0.002412      0.022985
      5.83271     18.24523      5.79913         0.005304      0.003109     -0.016179
      5.83524      4.60897      1.67476         0.014875     -0.004386     -0.013442
      3.87405      6.58596      4.39872         0.005143      0.001632      0.011012
      3.86722     16.26587      3.06649         0.000563      0.029434     -0.005514
      5.80657      6.59291      5.79289         0.006648     -0.014063     -0.005978
      5.79903     16.26310      1.67145         0.009050      0.026485      0.005142
      3.86693     14.32804      4.41792        -0.000542     -0.031926      0.048672
      3.86693      8.52765      3.05075         0.001754      0.036866     -0.051580
      5.80039     14.32804      5.78509        -0.002501     -0.038426     -0.050622
      5.80039      8.52765      1.68358         0.004156      0.044828      0.049714
      3.86693     10.46111      9.88659         0.002366     -0.014237      0.028778
      3.86693     12.39458      8.51942         0.000841      0.013268     -0.026190
      5.80039     10.46111     11.25376         0.001055     -0.016201     -0.028026
      5.80039     12.39458      7.15225        -0.000078      0.016603      0.032877
      3.89436     18.24030      9.88390         0.013893     -0.000076     -0.011558
      3.90161      4.61269      8.52768         0.006557     -0.009375      0.000008
      5.83136     18.24175     11.26589        -0.008269      0.008356     -0.000830
      5.83474      4.61806      7.13994         0.010267     -0.011422      0.013636
      3.87220      6.58899      9.87361         0.000808     -0.004919      0.008765
      3.86793     16.26540      8.53331        -0.005471      0.004909      0.004727
      5.80722      6.58925     11.26715        -0.011159      0.000766     -0.021279
      5.80079     16.26475      7.13988         0.002658      0.018746      0.013107
      3.86693     14.32804      9.88659        -0.000432     -0.038282      0.045658
      3.86693      8.52765      8.51942         0.001935      0.027869     -0.034281
      5.80039     14.32804     11.25376         0.002308     -0.042672     -0.045388
      5.80039      8.52765      7.15225        -0.002150      0.043840      0.037487
      3.86693     10.46111     15.35526         0.001266     -0.012969      0.037925
      3.86693     12.39458     13.98809         0.000311      0.015768     -0.032012
      5.80039     10.46111      0.31642         0.002506     -0.006177     -0.038608
      5.80039     12.39458     12.62092         0.000553      0.013913      0.038529
      3.89755     18.24063     15.34458         0.020250      0.015214      0.008186
      3.90273      4.61315     13.99620         0.002915     -0.016541      0.000838
      5.83374     18.24042      0.32564        -0.010540      0.007546     -0.001723
      5.83816      4.61207     12.60952        -0.002908     -0.015092      0.006050
      3.87508      6.58909     15.34438        -0.001545     -0.003511      0.008681
      3.87075     16.26354     14.00131        -0.004708      0.010645     -0.016555
      5.80913      6.58879      0.33290        -0.008834     -0.013206     -0.024272
      5.80485     16.26460     12.60792        -0.003589      0.001708      0.023197
      3.86693     14.32804     15.35526         0.001939     -0.047627      0.059008
      3.86693      8.52765     13.98809         0.004863      0.028829     -0.034982
      5.80039     14.32804      0.31642        -0.005857     -0.039244     -0.058978
      5.80039      8.52765     12.62092         0.003001      0.028007      0.055163
      7.38156     24.92033      8.59884         0.011800     -0.008352      0.016025
      0.11669      3.31906      4.15614        -0.004952     -0.024201     -0.033750
      2.04825      3.31021      0.58652        -0.016891     -0.007125      0.006191
      0.11824      3.30829      9.60421        -0.012990      0.008348      0.010012
      2.05246      3.31224      6.05674        -0.001362      0.001755      0.030395
      0.12119      3.30680     15.07566        -0.016148     -0.000797     -0.012633
      2.05446      3.30798     11.52674        -0.009284      0.004179      0.010860
      3.98585      3.30582      4.13454        -0.009950      0.015817     -0.003219
      5.92269      3.30948      0.59218        -0.023316     -0.003419     -0.000003
      3.99043      3.30899      9.60518        -0.007248      0.007586      0.000162
      5.91887      3.31433      6.06185        -0.004299      0.004815      0.000361
      3.98467      3.31061     15.07555        -0.002068      0.001101     -0.007513
      5.92214      3.31187     11.52781        -0.006416      0.009290     -0.004082
      0.11978     19.54192      3.32450        -0.025221      0.000415      0.008843
      2.04386     19.54492      6.88136        -0.000603     -0.008405     -0.015117
      0.10996     19.54856      8.79930        -0.010800     -0.010616      0.015473
      2.04777     19.54039     12.35016        -0.014902      0.000498     -0.003971
      0.11649     19.54713     14.26767        -0.021805     -0.017847     -0.002817
      2.05380     19.54410      1.40911        -0.024373     -0.014683     -0.018163
      3.98832     19.54793      3.33343        -0.019713     -0.010915     -0.005521
      5.91758     19.54738      6.87996        -0.006499     -0.000864     -0.007669
      3.98320     19.54375      8.80657        -0.010984      0.000583     -0.003066
      5.91617     19.54618     12.34287        -0.008449     -0.003390      0.005529
      3.98204     19.54207     14.26428        -0.010330     -0.005943     -0.000094
      5.92133     19.54338      1.40414        -0.019054     -0.005322     -0.000842
      7.09254      3.24159      4.80893        -0.001660      0.014604     -0.012052
      1.29242      3.23096     -0.06879         0.011868      0.016727      0.020831
      7.09878      3.23614     10.26282         0.011221      0.003996     -0.024773
      1.28851      3.23197      5.41173         0.022160      0.013933     -0.012146
      7.09833      3.22811     15.72850        -0.002822      0.012124     -0.008522
      1.29738      3.23080     10.87426         0.008290      0.005098      0.003629
      3.22870      3.23411      4.78768        -0.002179     -0.011540      0.004659
      5.16233      3.23411     -0.05673         0.009911     -0.003473     -0.003849
      3.23481      3.23020     10.25929         0.001267      0.003917     -0.011432
      5.16570      3.24135      5.40516        -0.027935     -0.012332     -0.003057
      3.22446      3.23299     15.72424         0.011444      0.005570      0.003360
      5.16883      3.24191     10.86933        -0.003821     -0.007400      0.015136
      7.09740     19.61959      2.67036         0.007363     -0.011406      0.016500
      1.28409     19.62697      7.53024         0.019399     -0.008754     -0.002361
      7.09100     19.61890      8.14005        -0.000276     -0.001098      0.016237
      1.29233     19.61904     13.00535         0.004497     -0.007617     -0.015412
      7.09529     19.62283     13.61206         0.004375     -0.006134      0.017041
      1.29358     19.62328      2.05859         0.025050     -0.011001     -0.003411
      3.23141     19.62160      2.68036         0.003078      0.006825      0.000001
      5.16316     19.61947      7.53589        -0.021389     -0.001401     -0.003973
      3.22340     19.62438      8.15868         0.000895      0.003585     -0.011191
      5.16050     19.61809     12.99813         0.002345      0.004453     -0.006273
      3.22512     19.61678     13.61032         0.007935     -0.004262      0.008411
      5.16641     19.61840      2.05894        -0.004920      0.003692     -0.003999
      6.91181     26.99165     10.47717        -0.000605     -0.003134     -0.021536
      5.41736     26.28679     11.15573        -0.003603      0.002683     -0.012868
      6.97797     26.03755     11.98296        -0.010688      0.014784     -0.008689
      6.81315     23.63063     11.89797        -0.013318     -0.012518     -0.007323
      5.23871     23.64977     11.05852        -0.001830     -0.001199     -0.009832
      6.63136     22.80256     10.32914         0.001477     -0.002383     -0.021844
      6.56949     27.14082      7.02769        -0.011593     -0.020898      0.018397
      6.27639     26.31828      5.47269        -0.010139      0.007588      0.034036
      4.94798     26.48917      6.65071         0.026452     -0.020161      0.023066
      4.77297     23.83668      6.55403         0.024776      0.013700      0.022028
      6.11631     23.92052      5.38308        -0.014792     -0.008353      0.032355
      6.29474     22.95298      6.86957        -0.015705      0.021320      0.014808
      0.50093     26.14723      8.56828         0.021582     -0.015768     -0.008323
      0.32293     23.59188      8.47499         0.020578      0.018764     -0.008897
      6.75015     24.90517     10.21435         0.000784     -0.000955      0.011771
      6.44572     25.03882      7.14340        -0.028010     -0.000060      0.009223
      6.49798     26.10958     10.98738         0.000215     -0.023567     -0.041166
      6.33456     23.69381     10.90110         0.000425      0.020673     -0.039864
      6.03685     26.30177      6.55467         0.005038      0.045720     -0.004330
      5.87712     23.88782      6.46479         0.004606     -0.050815     -0.008941
 -----------------------------------------------------------------------------------
    total drift:                                0.014902      0.162378      0.074971


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7805174112 eV

  energy  without entropy=     -902.8708555080  energy(sigma->0) =     -902.81063011
 
 d Force = 0.1920683E-02[ 0.117E-02, 0.267E-02]  d Energy = 0.1881974E-02 0.387E-04
 d Force = 0.7818333E+01[ 0.784E+01, 0.780E+01]  d Ewald  = 0.7818331E+01 0.179E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001882  1 .order   -0.001921   -0.002671   -0.001171
  (g-gl).g = 0.704E-02      g.g   = 0.718E-02  gl.gl    = 0.628E-02
 g(Force)  = 0.718E-02   g(Stress)= 0.000E+00 ortho     = 0.175E-03
 gamma     =   1.12051
 trial     =   0.36224
 opt step  =   0.64493  (harmonic =   0.64493) maximal distance =0.01555475
 next E    =  -902.781013   (d E  =  -0.00238)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  133(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.3423901E-03  (-0.3757438E-01)
 number of electron     595.9999778 magnetization 
 augmentation part       -4.7285979 magnetization 

  free energy =  -0.902780171980E+03  energy without entropy=  -0.902869128289E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  133(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.8883394E-03  (-0.9881093E-03)
 number of electron     595.9999778 magnetization 
 augmentation part       -4.7264525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9024
  0.9024

  free energy =  -0.902781060320E+03  energy without entropy=  -0.902873259541E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  133(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2780357E-04  (-0.4833880E-04)
 number of electron     595.9999778 magnetization 
 augmentation part       -4.7286650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8111
  1.1477  0.4745

  free energy =  -0.902781088123E+03  energy without entropy=  -0.902868075464E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  133(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.8568199E-04  (-0.2221982E-04)
 number of electron     595.9999778 magnetization 
 augmentation part       -4.7267137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2255
  2.3498  0.9835  0.3432

  free energy =  -0.902781002441E+03  energy without entropy=  -0.902872500121E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  133(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7413713E-05  (-0.1158819E-04)
 number of electron     595.9999778 magnetization 
 augmentation part       -4.7274251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1493
  2.3815  0.9352  0.9352  0.3456

  free energy =  -0.902780995028E+03  energy without entropy=  -0.902871256773E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  133(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.1499182E-05  (-0.3592270E-05)
 number of electron     595.9999778 magnetization 
 augmentation part       -4.7274251 magnetization 

  free energy =  -0.902780996527E+03  energy without entropy=  -0.902871221380E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6444       2 -87.6448       3 -87.6448       4 -87.6452       5 -88.0253
       6 -88.0295       7 -88.0193       8 -88.0286       9 -87.6275      10 -87.6286
      11 -87.6292      12 -87.6290      13 -87.6524      14 -87.6512      15 -87.6532
      16 -87.6528      17 -87.6473      18 -87.6456      19 -87.6466      20 -87.6449
      21 -88.0250      22 -88.0237      23 -88.0229      24 -88.0211      25 -87.6286
      26 -87.6291      27 -87.6282      28 -87.6270      29 -87.6533      30 -87.6564
      31 -87.6525      32 -87.6546      33 -87.6458      34 -87.6469      35 -87.6448
      36 -87.6457      37 -88.0263      38 -88.0292      39 -88.0225      40 -88.0260
      41 -87.6319      42 -87.6285      43 -87.6301      44 -87.6268      45 -87.6550
      46 -87.6547      47 -87.6542      48 -87.6552      49 -87.6462      50 -87.6459
      51 -87.6449      52 -87.6454      53 -88.0234      54 -88.0242      55 -88.0278
      56 -88.0251      57 -87.6314      58 -87.6314      59 -87.6299      60 -87.6297
      61 -87.6522      62 -87.6528      63 -87.6544      64 -87.6536      65 -87.6454
      66 -87.6448      67 -87.6462      68 -87.6454      69 -88.0180      70 -88.0224
      71 -88.0182      72 -88.0213      73 -87.6293      74 -87.6274      75 -87.6297
      76 -87.6307      77 -87.6516      78 -87.6536      79 -87.6531      80 -87.6550
      81 -87.6448      82 -87.6452      83 -87.6456      84 -87.6459      85 -88.0195
      86 -88.0219      87 -88.0222      88 -88.0232      89 -87.6313      90 -87.6280
      91 -87.6310      92 -87.6285      93 -87.6525      94 -87.6541      95 -87.6536
      96 -87.6542      97 -86.2260      98 -74.8171      99 -74.8142     100 -74.8184
     101 -74.8061     102 -74.8287     103 -74.8248     104 -74.8193     105 -74.8261
     106 -74.8248     107 -74.8324     108 -74.8132     109 -74.8217     110 -74.8169
     111 -74.7996     112 -74.8112     113 -74.8145     114 -74.8251     115 -74.8108
     116 -74.8181     117 -74.8380     118 -74.8167     119 -74.8179     120 -74.8100
     121 -74.8230     122 -38.1868     123 -38.1899     124 -38.2065     125 -38.1758
     126 -38.2084     127 -38.2049     128 -38.1970     129 -38.2044     130 -38.2037
     131 -38.2125     132 -38.1984     133 -38.1926     134 -38.2039     135 -38.1845
     136 -38.1919     137 -38.1935     138 -38.2123     139 -38.1922     140 -38.2065
     141 -38.2160     142 -38.2094     143 -38.1946     144 -38.1888     145 -38.2110
     146 -34.9752     147 -34.6946     148 -34.7632     149 -34.7620     150 -34.6861
     151 -34.9519     152 -34.9610     153 -34.7468     154 -34.6595     155 -34.6590
     156 -34.7439     157 -34.9501     158 -33.4362     159 -33.4507     160 -66.0318
     161 -66.0377     162 -52.1061     163 -52.0993     164 -52.0995     165 -52.0944
 
 
 
 E-fermi :   2.2510     XC(G=0):  -6.8077     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5034      2.00000
      2     -19.4989      2.00000
      3     -19.4748      2.00000
      4     -19.4725      2.00000
      5     -19.4699      2.00000
      6     -19.4686      2.00000
      7     -19.0138      2.00000
      8     -19.0134      2.00000
      9     -19.0123      2.00000
     10     -19.0117      2.00000
     11     -19.0114      2.00000
     12     -19.0102      2.00000
     13     -19.0099      2.00000
     14     -19.0099      2.00000
     15     -19.0094      2.00000
     16     -19.0082      2.00000
     17     -19.0069      2.00000
     18     -19.0066      2.00000
     19     -18.5990      2.00000
     20     -18.5966      2.00000
     21     -18.5949      2.00000
     22     -18.5939      2.00000
     23     -18.5561      2.00000
     24     -18.5546      2.00000
     25     -15.4145      2.00000
     26     -15.1963      2.00000
     27     -10.4950      2.00000
     28     -10.4425      2.00000
     29     -10.2437      2.00000
     30      -9.9117      2.00000
     31      -9.7740      2.00000
     32      -9.7737      2.00000
     33      -9.4617      2.00000
     34      -9.4612      2.00000
     35      -9.4435      2.00000
     36      -9.0381      2.00000
     37      -9.0377      2.00000
     38      -8.9272      2.00000
     39      -8.7489      2.00000
     40      -8.6175      2.00000
     41      -8.6163      2.00000
     42      -8.4034      2.00000
     43      -8.4031      2.00000
     44      -8.3564      2.00000
     45      -8.2868      2.00000
     46      -8.2851      2.00000
     47      -8.2666      2.00000
     48      -8.2661      2.00000
     49      -8.1264      2.00000
     50      -8.1256      2.00000
     51      -8.1253      2.00000
     52      -8.1250      2.00000
     53      -8.1146      2.00000
     54      -8.1139      2.00000
     55      -8.1135      2.00000
     56      -8.0451      2.00000
     57      -8.0445      2.00000
     58      -8.0254      2.00000
     59      -8.0249      2.00000
     60      -8.0243      2.00000
     61      -8.0235      2.00000
     62      -8.0227      2.00000
     63      -8.0218      2.00000
     64      -7.8132      2.00000
     65      -7.8127      2.00000
     66      -7.8122      2.00000
     67      -7.8116      2.00000
     68      -7.7858      2.00000
     69      -7.7856      2.00000
     70      -7.6841      2.00000
     71      -7.4355      2.00000
     72      -7.4351      2.00000
     73      -7.4017      2.00000
     74      -7.4013      2.00000
     75      -7.4006      2.00000
     76      -7.4003      2.00000
     77      -7.1966      2.00000
     78      -7.1950      2.00000
     79      -7.1865      2.00000
     80      -7.1838      2.00000
     81      -6.9930      2.00000
     82      -6.9874      2.00000
     83      -6.9761      2.00000
     84      -6.8839      2.00000
     85      -6.8833      2.00000
     86      -6.7814      2.00000
     87      -6.7807      2.00000
     88      -6.7805      2.00000
     89      -6.7801      2.00000
     90      -6.4495      2.00000
     91      -6.1858      2.00000
     92      -6.1848      2.00000
     93      -6.1553      2.00000
     94      -6.1523      2.00000
     95      -6.1326      2.00000
     96      -6.0920      2.00000
     97      -6.0888      2.00000
     98      -6.0499      2.00000
     99      -6.0489      2.00000
    100      -6.0485      2.00000
    101      -6.0478      2.00000
    102      -6.0334      2.00000
    103      -5.6928      2.00000
    104      -5.4763      2.00000
    105      -5.4757      2.00000
    106      -5.4303      2.00000
    107      -5.4234      2.00000
    108      -5.3868      2.00000
    109      -5.3865      2.00000
    110      -5.3858      2.00000
    111      -5.3853      2.00000
    112      -5.1223      2.00000
    113      -5.1221      2.00000
    114      -5.1220      2.00000
    115      -5.1218      2.00000
    116      -5.0847      2.00000
    117      -5.0158      2.00000
    118      -5.0150      2.00000
    119      -4.8629      2.00000
    120      -4.8610      2.00000
    121      -4.8590      2.00000
    122      -4.8587      2.00000
    123      -4.6854      2.00000
    124      -4.6844      2.00000
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    322       3.6997     -0.00000
    323       3.7007     -0.00000
    324       3.7020     -0.00000
    325       3.7790     -0.00000
    326       3.7796     -0.00000
    327       3.7812     -0.00000
    328       3.7825     -0.00000
    329       4.0644     -0.00000
    330       4.0655     -0.00000
    331       4.0661     -0.00000
    332       4.0676     -0.00000
    333       4.1131     -0.00000
    334       4.1145     -0.00000
    335       4.2066     -0.00000
    336       4.2077     -0.00000
    337       4.2195     -0.00000
    338       4.2204     -0.00000
    339       4.3974     -0.00000
    340       4.3990     -0.00000
    341       4.4005     -0.00000
    342       4.4012     -0.00000
    343       4.4950     -0.00000
    344       4.4961     -0.00000
    345       4.4970     -0.00000
    346       4.4970     -0.00000
    347       4.4981     -0.00000
    348       4.4989     -0.00000
    349       4.5482     -0.00000
    350       4.5486     -0.00000
    351       4.5503     -0.00000
    352       4.5508     -0.00000
    353       4.5916     -0.00000
    354       4.5955     -0.00000
    355       4.8250     -0.00000
    356       4.8272     -0.00000
    357       4.8278     -0.00000
    358       4.8289     -0.00000
    359       4.9537     -0.00000
    360       4.9572     -0.00000
    361       4.9966     -0.00000
    362       4.9971     -0.00000
    363       4.9978     -0.00000
    364       4.9980     -0.00000
    365       5.0039     -0.00000
    366       5.0045     -0.00000
    367       5.1293     -0.00000
    368       5.1313     -0.00000
    369       5.1321     -0.00000
    370       5.1326     -0.00000
    371       5.1527     -0.00000
    372       5.1560     -0.00000
    373       5.3176     -0.00000
    374       5.3232     -0.00000
    375       5.3573     -0.00000
    376       5.3595     -0.00000
    377       5.3600     -0.00000
    378       5.3610     -0.00000
    379       5.4155     -0.00000
    380       5.4172     -0.00000
    381       5.4184     -0.00000
    382       5.4197     -0.00000
    383       5.6495     -0.00000
    384       5.6497     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.862  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.003  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.902  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23667.23690-33737.49758 24055.10892    51.05905   -52.21765   101.28790
  Hartree 30533.60822-24571.00781 29813.52762    32.39428   -48.51130    72.09493
  E(xc)   -2173.75084 -2177.10763 -2170.75033     0.06713     0.01001     0.07566
  Local  -61625.32431 50800.93572-61206.27575   -81.14860   101.11677  -171.16287
  n-local  2964.76266  2972.23811  2982.40102     0.55338     0.13124     0.66446
  augment  -398.20746  -385.44187  -397.67904    -0.10229    -0.00241    -0.08661
  Kinetic  6763.36312  6814.71966  6609.92584    -2.69100    -0.67226    -2.92458
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.9606868    -20.8103979    -51.3907118      0.1319505     -0.1455996     -0.0511124
  in kB       -2.6439602     -9.2307928    -22.7951919      0.0585288     -0.0645831     -0.0226717
  external PRESSURE =     -11.5566483 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.479E-02 0.274E+02 0.168E+01   0.475E-02 -.274E+02 -.172E+01   0.253E-02 -.421E-01 0.710E-01   0.528E-04 0.477E-03 -.613E-04
   -.934E-02 -.162E+02 0.171E+01   0.798E-02 0.161E+02 -.167E+01   0.142E-02 0.575E-01 -.705E-01   0.302E-04 -.358E-03 -.697E-04
   -.155E-01 0.274E+02 0.156E+01   0.125E-01 -.273E+02 -.152E+01   0.428E-02 -.535E-01 -.748E-01   0.140E-03 0.247E-03 -.117E-03
   -.115E-01 -.165E+02 0.834E+00   0.110E-01 0.165E+02 -.875E+00   0.141E-02 0.562E-01 0.712E-01   0.106E-03 -.301E-03 0.719E-04
   0.182E+01 -.149E+03 -.365E+02   -.179E+01 0.147E+03 0.378E+02   -.288E-01 0.141E+01 -.130E+01   0.230E-03 0.240E-02 -.317E-03
   0.235E+01 0.165E+03 0.602E+02   -.237E+01 -.163E+03 -.615E+02   0.236E-01 -.144E+01 0.129E+01   0.341E-03 -.325E-02 0.582E-03
   0.188E+01 -.143E+03 0.653E+02   -.187E+01 0.142E+03 -.666E+02   0.555E-02 0.140E+01 0.127E+01   -.209E-03 0.184E-02 0.117E-02
   0.298E+01 0.168E+03 -.478E+02   -.293E+01 -.167E+03 0.491E+02   -.397E-01 -.142E+01 -.129E+01   0.189E-03 -.274E-02 -.105E-02
   0.666E-01 0.109E+03 0.645E+01   -.527E-01 -.109E+03 -.700E+01   -.155E-01 0.286E+00 0.555E+00   0.254E-04 0.582E-03 0.673E-03
   0.207E+00 -.101E+03 0.374E+01   -.174E+00 0.101E+03 -.320E+01   -.274E-01 -.262E+00 -.529E+00   0.151E-03 -.637E-03 -.329E-03
   -.348E-01 0.107E+03 0.178E+01   0.419E-01 -.107E+03 -.124E+01   -.177E-01 0.316E+00 -.553E+00   0.263E-04 0.900E-03 -.163E-03
   0.145E+00 -.103E+03 0.478E+01   -.128E+00 0.103E+03 -.533E+01   -.157E-01 -.284E+00 0.538E+00   0.131E-03 -.894E-03 0.410E-03
   -.609E-01 -.588E+02 0.329E+01   0.490E-01 0.588E+02 -.328E+01   0.881E-02 0.367E-01 0.345E-01   0.252E-04 -.108E-02 0.465E-04
   0.538E-01 0.713E+02 0.229E+01   -.567E-01 -.712E+02 -.230E+01   0.861E-02 -.110E-01 -.377E-01   0.136E-04 0.119E-02 -.226E-03
   -.362E-01 -.573E+02 0.351E+01   0.296E-01 0.572E+02 -.353E+01   0.576E-02 0.340E-01 -.344E-01   0.179E-03 -.837E-03 -.348E-05
   0.141E-01 0.719E+02 0.946E+00   -.236E-01 -.718E+02 -.919E+00   0.108E-01 -.241E-01 0.247E-01   0.337E-03 0.912E-03 -.802E-04
   -.718E-02 0.274E+02 -.811E+00   0.554E-02 -.274E+02 0.775E+00   0.327E-02 -.629E-01 0.655E-01   0.295E-04 0.284E-03 -.448E-04
   -.124E-01 -.143E+02 0.214E+00   0.130E-01 0.142E+02 -.178E+00   0.860E-03 0.548E-01 -.643E-01   0.451E-04 -.158E-03 0.396E-04
   -.602E-02 0.275E+02 -.141E+01   0.742E-02 -.275E+02 0.145E+01   0.848E-03 -.617E-01 -.663E-01   0.190E-05 0.250E-03 -.379E-04
   -.123E-01 -.146E+02 0.115E+01   0.111E-01 0.145E+02 -.120E+01   0.127E-02 0.595E-01 0.741E-01   0.598E-04 -.178E-03 0.628E-05
   0.305E+00 -.132E+03 -.576E+02   -.330E+00 0.131E+03 0.589E+02   0.387E-01 0.138E+01 -.131E+01   0.242E-03 0.167E-02 -.107E-02
   0.180E+01 0.150E+03 0.516E+02   -.180E+01 -.149E+03 -.529E+02   0.121E-03 -.142E+01 0.131E+01   -.406E-03 -.956E-03 0.313E-03
   0.218E+01 -.141E+03 0.397E+02   -.213E+01 0.139E+03 -.410E+02   -.417E-01 0.142E+01 0.129E+01   0.165E-03 0.992E-03 0.727E-04
   0.222E+01 0.153E+03 -.472E+02   -.220E+01 -.151E+03 0.485E+02   -.514E-02 -.139E+01 -.127E+01   -.924E-04 -.305E-03 -.145E-03
   0.898E-01 0.105E+03 -.978E-01   -.618E-01 -.105E+03 -.439E+00   -.269E-01 0.305E+00 0.543E+00   0.538E-04 0.672E-03 0.206E-03
   -.157E+00 -.895E+02 -.129E+01   0.180E+00 0.898E+02 0.182E+01   -.181E-01 -.275E+00 -.505E+00   0.927E-04 -.721E-03 -.384E-03
   0.159E+00 0.107E+03 -.578E+01   -.138E+00 -.107E+03 0.631E+01   -.195E-01 0.307E+00 -.549E+00   -.835E-04 0.881E-03 -.197E-03
   -.102E-01 -.914E+02 0.627E+01   0.285E-01 0.917E+02 -.682E+01   -.127E-01 -.289E+00 0.557E+00   -.128E-03 -.534E-03 0.563E-03
   -.884E-01 -.555E+02 -.165E+01   0.721E-01 0.554E+02 0.167E+01   0.128E-01 0.423E-01 0.228E-01   -.143E-04 -.597E-03 -.121E-03
   -.203E-02 0.688E+02 0.223E+00   -.833E-02 -.688E+02 -.245E+00   0.117E-01 -.478E-01 -.181E-01   0.173E-04 0.802E-03 -.813E-05
   -.226E-01 -.566E+02 -.259E+01   0.156E-01 0.565E+02 0.258E+01   0.627E-02 0.150E-01 -.392E-01   0.972E-04 -.567E-03 -.123E-03
   0.543E-01 0.691E+02 0.102E+01   -.485E-01 -.690E+02 -.100E+01   0.425E-02 -.437E-01 0.209E-01   0.165E-03 0.735E-03 -.551E-04
   0.383E-02 0.278E+02 -.960E+00   -.427E-02 -.277E+02 0.926E+00   0.210E-02 -.552E-01 0.753E-01   0.203E-04 0.175E-03 0.740E-04
   -.847E-03 -.158E+02 -.185E+01   -.324E-03 0.158E+02 0.188E+01   0.144E-02 0.660E-01 -.675E-01   0.901E-05 -.240E-03 0.793E-04
   -.705E-02 0.277E+02 -.476E-01   0.715E-02 -.277E+02 0.876E-01   0.200E-02 -.474E-01 -.777E-01   0.489E-04 0.242E-03 0.908E-04
   -.800E-02 -.152E+02 -.208E+01   0.960E-02 0.152E+02 0.203E+01   -.726E-03 0.505E-01 0.786E-01   -.112E-05 -.178E-03 0.848E-05
   0.223E+01 -.160E+03 -.601E+02   -.224E+01 0.158E+03 0.614E+02   0.215E-01 0.145E+01 -.134E+01   -.939E-04 0.577E-03 -.629E-03
   0.260E+01 0.163E+03 0.435E+02   -.259E+01 -.162E+03 -.448E+02   0.165E-02 -.141E+01 0.134E+01   0.200E-03 -.612E-03 0.136E-03
   0.271E+01 -.163E+03 0.502E+02   -.268E+01 0.161E+03 -.515E+02   -.248E-01 0.141E+01 0.130E+01   0.101E-03 0.111E-03 0.353E-03
   0.254E+01 0.160E+03 -.604E+02   -.252E+01 -.158E+03 0.618E+02   -.158E-01 -.144E+01 -.131E+01   0.708E-04 -.485E-03 0.411E-03
   0.305E+00 0.112E+03 -.203E+00   -.270E+00 -.112E+03 -.314E+00   -.327E-01 0.285E+00 0.529E+00   -.836E-04 0.931E-03 0.825E-04
   0.222E+00 -.996E+02 -.857E+01   -.184E+00 0.999E+02 0.910E+01   -.471E-01 -.274E+00 -.558E+00   -.654E-04 -.966E-03 -.281E-03
   0.781E-01 0.113E+03 -.210E+01   -.760E-01 -.113E+03 0.264E+01   0.235E-02 0.276E+00 -.554E+00   0.433E-04 0.852E-03 -.313E-03
   0.324E-01 -.961E+02 -.513E+01   -.288E-01 0.964E+02 0.457E+01   0.454E-02 -.287E+00 0.566E+00   -.161E-04 -.986E-03 -.117E-03
   0.108E-01 -.609E+02 -.237E+01   -.140E-01 0.608E+02 0.239E+01   0.331E-02 0.156E-01 0.525E-01   -.539E-04 -.899E-03 -.491E-04
   0.440E-01 0.714E+02 -.194E+01   -.503E-01 -.713E+02 0.190E+01   0.771E-02 -.477E-01 -.123E-01   -.335E-04 0.590E-03 0.225E-03
   -.348E-01 -.616E+02 -.158E+00   0.232E-01 0.616E+02 0.143E+00   0.120E-01 0.499E-01 -.378E-01   0.101E-03 -.951E-03 0.140E-03
   -.346E-02 0.706E+02 -.255E+01   -.808E-02 -.705E+02 0.257E+01   0.127E-01 -.561E-01 0.290E-01   -.253E-04 0.685E-03 0.835E-04
   0.771E-02 0.275E+02 0.168E+01   -.811E-02 -.274E+02 -.172E+01   0.251E-02 -.495E-01 0.647E-01   -.432E-04 0.788E-04 -.238E-03
   0.690E-02 -.162E+02 0.170E+01   -.811E-02 0.161E+02 -.167E+01   0.126E-02 0.560E-01 -.670E-01   -.379E-04 -.138E-03 0.527E-04
   0.171E-01 0.273E+02 0.156E+01   -.164E-01 -.273E+02 -.152E+01   0.145E-02 -.480E-01 -.751E-01   -.120E-03 0.281E-03 -.177E-03
   0.117E-01 -.165E+02 0.837E+00   -.109E-01 0.165E+02 -.876E+00   0.177E-03 0.558E-01 0.701E-01   -.113E-03 -.296E-03 0.875E-04
   0.431E+01 -.150E+03 -.367E+02   -.426E+01 0.148E+03 0.381E+02   -.364E-01 0.134E+01 -.133E+01   -.229E-03 -.599E-03 0.766E-03
   0.342E+01 0.165E+03 0.593E+02   -.338E+01 -.164E+03 -.607E+02   -.459E-01 -.134E+01 0.135E+01   0.766E-04 0.442E-03 -.107E-02
   0.338E+01 -.140E+03 0.659E+02   -.340E+01 0.138E+03 -.673E+02   0.268E-01 0.145E+01 0.135E+01   0.572E-03 0.234E-02 0.141E-02
   0.277E+01 0.168E+03 -.474E+02   -.280E+01 -.166E+03 0.487E+02   0.449E-01 -.138E+01 -.133E+01   -.457E-04 -.108E-02 -.904E-04
   0.280E+00 0.109E+03 0.653E+01   -.268E+00 -.109E+03 -.707E+01   -.443E-02 0.258E+00 0.554E+00   0.578E-05 0.137E-02 -.476E-03
   0.442E+00 -.101E+03 0.364E+01   -.422E+00 0.101E+03 -.310E+01   -.183E-01 -.223E+00 -.543E+00   -.152E-03 -.129E-02 0.706E-04
   0.462E+00 0.106E+03 0.197E+01   -.428E+00 -.107E+03 -.142E+01   -.295E-01 0.315E+00 -.558E+00   0.116E-03 0.855E-03 -.221E-03
   0.522E+00 -.103E+03 0.480E+01   -.478E+00 0.103E+03 -.536E+01   -.334E-01 -.270E+00 0.554E+00   -.187E-03 -.101E-02 0.216E-03
   0.449E-01 -.588E+02 0.331E+01   -.532E-01 0.588E+02 -.329E+01   0.796E-02 0.228E-01 0.339E-01   -.579E-04 -.657E-03 -.402E-03
   0.663E-01 0.713E+02 0.220E+01   -.729E-01 -.712E+02 -.223E+01   0.909E-02 -.113E-01 -.283E-01   0.586E-04 0.431E-03 0.349E-03
   0.401E-01 -.572E+02 0.348E+01   -.502E-01 0.571E+02 -.351E+01   0.800E-02 0.503E-01 -.167E-01   -.197E-03 -.871E-03 -.152E-03
   0.766E-01 0.719E+02 0.100E+01   -.838E-01 -.718E+02 -.972E+00   0.121E-01 -.262E-01 0.205E-01   -.352E-03 0.781E-03 0.135E-04
   0.785E-02 0.274E+02 -.819E+00   -.739E-02 -.274E+02 0.776E+00   0.215E-02 -.565E-01 0.726E-01   -.324E-04 0.223E-03 -.980E-04
   0.133E-01 -.143E+02 0.223E+00   -.132E-01 0.143E+02 -.182E+00   0.774E-03 0.551E-01 -.667E-01   -.531E-04 -.317E-04 0.633E-04
   0.625E-02 0.275E+02 -.141E+01   -.101E-01 -.275E+02 0.145E+01   0.506E-02 -.562E-01 -.668E-01   -.410E-05 0.292E-03 -.289E-04
   0.103E-01 -.145E+02 0.116E+01   -.118E-01 0.145E+02 -.120E+01   0.147E-02 0.623E-01 0.734E-01   -.637E-04 -.214E-03 0.563E-04
   0.521E+01 -.135E+03 -.574E+02   -.518E+01 0.133E+03 0.588E+02   -.144E-01 0.136E+01 -.133E+01   -.130E-03 -.297E-04 -.375E-03
   0.388E+01 0.151E+03 0.517E+02   -.386E+01 -.149E+03 -.530E+02   -.145E-01 -.141E+01 0.132E+01   0.242E-03 0.111E-03 -.208E-03
   0.379E+01 -.137E+03 0.384E+02   -.378E+01 0.135E+03 -.397E+02   -.130E-01 0.140E+01 0.133E+01   -.101E-03 0.313E-03 -.320E-03
   0.330E+01 0.151E+03 -.467E+02   -.329E+01 -.149E+03 0.480E+02   -.648E-02 -.142E+01 -.130E+01   0.475E-03 -.107E-02 0.267E-04
   0.383E+00 0.105E+03 -.183E+00   -.373E+00 -.105E+03 -.369E+00   -.812E-02 0.304E+00 0.562E+00   -.887E-04 0.942E-03 -.121E-03
   0.669E+00 -.901E+02 -.111E+01   -.658E+00 0.904E+02 0.167E+01   -.160E-01 -.274E+00 -.562E+00   -.108E-03 -.839E-03 0.292E-03
   0.410E+00 0.106E+03 -.578E+01   -.376E+00 -.107E+03 0.633E+01   -.460E-01 0.321E+00 -.569E+00   0.121E-03 0.781E-03 -.229E-03
   0.622E+00 -.907E+02 0.646E+01   -.579E+00 0.910E+02 -.699E+01   -.410E-01 -.290E+00 0.543E+00   0.125E-03 -.486E-03 0.563E-03
   0.715E-01 -.555E+02 -.167E+01   -.816E-01 0.555E+02 0.168E+01   0.101E-01 0.163E-01 0.420E-01   -.740E-05 -.298E-03 -.263E-03
   0.541E-01 0.689E+02 0.213E+00   -.669E-01 -.688E+02 -.238E+00   0.151E-01 -.483E-01 -.977E-02   -.932E-04 0.644E-03 0.945E-04
   0.687E-01 -.565E+02 -.270E+01   -.715E-01 0.564E+02 0.268E+01   0.506E-02 0.319E-01 -.204E-01   -.124E-03 -.538E-03 -.205E-03
   0.811E-01 0.691E+02 0.102E+01   -.901E-01 -.690E+02 -.995E+00   0.789E-02 -.490E-01 0.175E-01   -.263E-04 0.750E-03 0.652E-04
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 -----------------------------------------------------------------------------------------------
   0.464E+03 -.303E+00 -.129E+01   -.398E-12 -.284E-13 -.171E-12   -.464E+03 0.485E+00 0.137E+01   0.487E-01 -.936E-02 0.230E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002403     -0.001797      0.027744
      0.00000     12.39458      3.05075        -0.000054      0.013107     -0.028664
      1.93346     10.46111      5.78509         0.001243     -0.011387     -0.034143
      1.93346     12.39458      1.68358         0.000810      0.014516      0.029799
      0.03204     18.24228      4.40673         0.008160      0.011343      0.008559
      0.03330      4.61106      3.06555         0.007928     -0.002101      0.001487
      1.96230     18.24437      5.80169         0.015234      0.020209     -0.018281
      1.96254      4.60891      1.66852         0.011776     -0.018473      0.008353
      0.01006      6.59187      4.40523        -0.001728     -0.009309     -0.001433
     -0.00138     16.26317      3.06181         0.005103      0.018105      0.013048
      1.94485      6.59125      5.79565        -0.010587     -0.012728     -0.007323
      1.93392     16.26290      1.67404         0.001807      0.024705     -0.010445
      0.00000     14.32804      4.41792        -0.003202     -0.030072      0.043440
      0.00000      8.52765      3.05075         0.005636      0.049124     -0.048476
      1.93346     14.32804      5.78509        -0.000792     -0.041710     -0.051798
      1.93346      8.52765      1.68358         0.001561      0.050729      0.050691
      0.00000     10.46111      9.88659         0.001504     -0.013177      0.029455
      0.00000     12.39458      8.51942         0.001373      0.013614     -0.028453
      1.93346     10.46111     11.25376         0.002103     -0.016741     -0.027808
      1.93346     12.39458      7.15225         0.000011      0.015199      0.031416
      0.02776     18.24444      9.87557         0.012857     -0.008207      0.000892
      0.03580      4.61236      8.52744        -0.001561     -0.010680     -0.001275
      1.95939     18.24080     11.26859         0.007821      0.009392     -0.008207
      1.96872      4.61207      7.13759         0.012536     -0.013521      0.013737
      0.00568      6.58897      9.87283         0.000992     -0.005549      0.005804
     -0.00013     16.26470      8.53097         0.004577      0.010723      0.019727
      1.93836      6.58957     11.26661         0.001952     -0.012894     -0.015694
      1.93408     16.26306      7.14122         0.005247      0.026112      0.006653
      0.00000     14.32804      9.88659        -0.003629     -0.033176      0.045371
      0.00000      8.52765      8.51942         0.001221      0.023639     -0.040682
      1.93346     14.32804     11.25376        -0.000729     -0.051540     -0.048990
      1.93346      8.52765      7.15225         0.010040      0.041742      0.041346
      0.00000     10.46111     15.35526         0.001540     -0.013629      0.041205
      0.00000     12.39458     13.98809         0.000133      0.015532     -0.034495
      1.93346     10.46111      0.31642         0.002004     -0.006155     -0.038052
      1.93346     12.39458     12.62092         0.000722      0.012049      0.036814
      0.03232     18.24172     15.34388         0.015906      0.022599      0.009756
      0.03701      4.61046     13.99828         0.007100     -0.006728     -0.009376
      1.96573     18.24171      0.32971         0.006486      0.015240     -0.002998
      1.96952      4.60932     12.60684         0.006765     -0.004327      0.010511
      0.00721      6.58936     15.34273         0.002228     -0.008895      0.012230
      0.00333     16.26346     14.00228        -0.009536      0.014920     -0.020060
      1.93990      6.59140      0.33017         0.004330     -0.024543     -0.017613
      1.93522     16.26160     12.60980         0.008019      0.019613      0.008964
      0.00000     14.32804     15.35526        -0.000162     -0.045920      0.068517
      0.00000      8.52765     13.98809         0.001254      0.034482     -0.044891
      1.93346     14.32804      0.31642         0.000285     -0.030630     -0.052923
      1.93346      8.52765     12.62092         0.000998      0.023856      0.057273
      3.86693     10.46111      4.41792         0.001926     -0.003297      0.031443
      3.86693     12.39458      3.05075        -0.000139      0.013656     -0.031837
      5.80039     10.46111      5.78509         0.001803     -0.010726     -0.034340
      5.80039     12.39458      1.68358         0.000734      0.014814      0.030865
      3.89858     18.24680      4.41401         0.006359     -0.010551     -0.005455
      3.89878      4.60659      3.05293        -0.002680      0.006241      0.023150
      5.83322     18.24615      5.79940         0.000243     -0.003329     -0.019581
      5.83586      4.60848      1.67450         0.008086      0.003267     -0.008428
      3.87472      6.58692      4.39839         0.006719     -0.008767      0.013684
      3.86696     16.26541      3.06653         0.001901      0.035470     -0.001069
      5.80716      6.59260      5.79320         0.004932     -0.015021     -0.005394
      5.79853     16.26319      1.67146         0.010381      0.027654      0.001302
      3.86693     14.32804      4.41792        -0.000509     -0.035040      0.049649
      3.86693      8.52765      3.05075         0.002402      0.043105     -0.054649
      5.80039     14.32804      5.78509        -0.002392     -0.035923     -0.050401
      5.80039      8.52765      1.68358         0.004449      0.044832      0.050001
      3.86693     10.46111      9.88659         0.002432     -0.014090      0.028467
      3.86693     12.39458      8.51942         0.000632      0.012952     -0.025958
      5.80039     10.46111     11.25376         0.001015     -0.016560     -0.028393
      5.80039     12.39458      7.15225        -0.000249      0.016825      0.033429
      3.89438     18.24013      9.88384         0.013027      0.001922     -0.016853
      3.90183      4.61266      8.52743         0.005828     -0.003905     -0.005243
      5.83131     18.24214     11.26584        -0.007029      0.008888     -0.001530
      5.83522      4.61707      7.13960         0.011045     -0.007190      0.020454
      3.87232      6.58922      9.87354         0.001645     -0.007283      0.008826
      3.86775     16.26463      8.53346        -0.005051      0.012368      0.004370
      5.80729      6.58893     11.26741        -0.012538     -0.000014     -0.020045
      5.80057     16.26519      7.13983         0.001710      0.015892      0.011491
      3.86693     14.32804      9.88659        -0.000190     -0.043178      0.048004
      3.86693      8.52765      8.51942         0.002079      0.029300     -0.034829
      5.80039     14.32804     11.25376         0.001959     -0.043914     -0.046638
      5.80039      8.52765      7.15225        -0.001271      0.042680      0.038179
      3.86693     10.46111     15.35526         0.001132     -0.013136      0.037987
      3.86693     12.39458     13.98809         0.000159      0.015648     -0.032027
      5.80039     10.46111      0.31642         0.002533     -0.006276     -0.038815
      5.80039     12.39458     12.62092         0.000426      0.013958      0.038745
      3.89752     18.24052     15.34477         0.018261      0.019067      0.004435
      3.90272      4.61289     13.99645         0.002030     -0.011089     -0.004143
      5.83368     18.24078      0.32556        -0.008343      0.008152      0.000873
      5.83822      4.61111     12.60973        -0.001418     -0.009010      0.010408
      3.87544      6.58931     15.34398        -0.003770     -0.004522      0.011338
      3.87046     16.26342     14.00141        -0.003443      0.012231     -0.019301
      5.80935      6.58878      0.33297        -0.010280     -0.014659     -0.025449
      5.80452     16.26461     12.60751        -0.003659      0.003290      0.026888
      3.86693     14.32804     15.35526         0.001947     -0.048602      0.059679
      3.86693      8.52765     13.98809         0.005653      0.030899     -0.037146
      5.80039     14.32804      0.31642        -0.006001     -0.039034     -0.058784
      5.80039      8.52765     12.62092         0.002992      0.027376      0.054680
      7.38450     24.91916      8.59818        -0.016898      0.022652      0.021820
      0.11748      3.31727      4.15411        -0.020298     -0.027908     -0.017618
      2.04888      3.30931      0.58672        -0.007865     -0.004530      0.016334
      0.11793      3.30796      9.60453         0.015201      0.011000     -0.013568
      2.05227      3.31164      6.05688        -0.009433     -0.000966      0.021349
      0.12204      3.30641     15.07608        -0.025912     -0.002342     -0.007615
      2.05485      3.30771     11.52699        -0.023845     -0.000286     -0.005095
      3.98643      3.30710      4.13526        -0.007459      0.008993     -0.002549
      5.92257      3.30898      0.59258        -0.035732     -0.012948     -0.018904
      3.99096      3.30958      9.60529        -0.014917      0.000563      0.011006
      5.91977      3.31288      6.06248        -0.025881      0.000169     -0.022067
      3.98455      3.31055     15.07564        -0.003521     -0.004298     -0.000565
      5.92245      3.31116     11.52830        -0.028290      0.003930     -0.021708
      0.12013     19.54269      3.32543        -0.016987      0.002602      0.014585
      2.04412     19.54571      6.88143        -0.003531     -0.010489     -0.018275
      0.11031     19.54924      8.79930        -0.013188     -0.008330      0.014003
      2.04834     19.54044     12.35039        -0.009277     -0.001475     -0.014750
      0.11655     19.54754     14.26725        -0.003043     -0.023000      0.017987
      2.05344     19.54425      1.40896        -0.016358     -0.015042     -0.026428
      3.98848     19.54678      3.33245        -0.004344     -0.013340      0.014752
      5.91797     19.54856      6.87961        -0.011797      0.002058      0.000383
      3.98351     19.54320      8.80552         0.003575     -0.004227      0.014783
      5.91607     19.54663     12.34275        -0.013254     -0.005263      0.005665
      3.98199     19.54209     14.26425         0.004005     -0.010343      0.015140
      5.92161     19.54386      1.40402        -0.022857     -0.008256     -0.002130
      7.09252      3.23834      4.80625         0.012248      0.017749     -0.019933
      1.29302      3.22939     -0.06777         0.001056      0.015891      0.009845
      7.09881      3.23516     10.26190        -0.013159      0.002215     -0.002421
      1.28804      3.23085      5.41195         0.030176      0.014900     -0.007603
      7.09846      3.22691     15.72827         0.004095      0.013805     -0.012953
      1.29720      3.23021     10.87445         0.021429      0.006621      0.014413
      3.22893      3.23458      4.78774        -0.005182     -0.010714      0.006100
      5.16158      3.23297     -0.05631         0.025094      0.000305      0.007201
      3.23492      3.23044     10.25925         0.007524      0.004717     -0.016294
      5.16557      3.23993      5.40585        -0.006921     -0.009149      0.011937
      3.22430      3.23276     15.72440         0.013083      0.005864      0.001787
      5.16841      3.24149     10.86959         0.015298     -0.005958      0.028794
      7.09770     19.62138      2.67220        -0.001817     -0.011554      0.006608
      1.28425     19.62807      7.53008         0.019364     -0.008605     -0.000826
      7.09106     19.62037      8.14048         0.001370     -0.002386      0.015815
      1.29292     19.61971     13.00502        -0.003388     -0.007668     -0.008834
      7.09571     19.62361     13.61245        -0.014776     -0.004125      0.000274
      1.29347     19.62384      2.05809         0.017557     -0.010650      0.003263
      3.23165     19.62104      2.68028        -0.012781      0.007256     -0.012215
      5.16358     19.62052      7.53601        -0.016626     -0.003460     -0.009524
      3.22393     19.62424      8.15819        -0.013377      0.004188     -0.022295
      5.16025     19.61821     12.99804         0.005849      0.004563     -0.007819
      3.22554     19.61715     13.61056        -0.005388     -0.004529     -0.001662
      5.16625     19.61846      2.05850        -0.001666      0.003523     -0.004535
      6.91605     26.99081     10.47641        -0.009573     -0.018099     -0.005691
      5.41678     26.28830     11.14793        -0.007106      0.005094     -0.006850
      6.97287     26.03658     11.98291        -0.000133      0.017436      0.019940
      6.80808     23.63167     11.89828        -0.001084     -0.017748      0.028864
      5.23793     23.64788     11.05064        -0.009351     -0.002679     -0.001683
      6.63600     22.80150     10.32866        -0.013641      0.035494      0.011445
      6.57226     27.14022      7.02749        -0.010233     -0.020690      0.013212
      6.27138     26.31778      5.47342        -0.003355      0.010446      0.014880
      4.94812     26.49022      6.65753         0.049687     -0.020251      0.015026
      4.77278     23.83503      6.56045         0.041405      0.010523      0.014229
      6.11112     23.92156      5.38358        -0.008124     -0.010823      0.009511
      6.29730     22.95274      6.86890        -0.016704      0.024269      0.007855
      0.50261     26.14721      8.56772         0.022402     -0.020954     -0.008588
      0.32503     23.59154      8.47431         0.028496      0.004429     -0.010975
      6.75262     24.90453     10.21452         0.007477     -0.004167     -0.001770
      6.44660     25.03882      7.14322        -0.005515     -0.025341      0.016595
      6.49797     26.10956     10.98621         0.002964     -0.012550     -0.093467
      6.33442     23.69334     10.90058         0.013206     -0.011878     -0.122612
      6.03724     26.30188      6.55580        -0.035679      0.048023      0.025730
      5.87703     23.88711      6.46537        -0.019464     -0.034284      0.035935
 -----------------------------------------------------------------------------------
    total drift:                                0.024359      0.172641      0.080688


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7809965267 eV

  energy  without entropy=     -902.8712213796  energy(sigma->0) =     -902.81107148
 
 d Force = 0.4854993E-03[ 0.574E-04, 0.914E-03]  d Energy = 0.4791155E-03 0.638E-05
 d Force = 0.6126693E+01[ 0.614E+01, 0.612E+01]  d Ewald  = 0.6126692E+01 0.911E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  134(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.7590307E-03  (-0.3762269E-01)
 number of electron     595.9999771 magnetization 
 augmentation part       -4.7271856 magnetization 

  free energy =  -0.902781754058E+03  energy without entropy=  -0.902870737655E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  134(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8331684E-03  (-0.9356268E-03)
 number of electron     595.9999771 magnetization 
 augmentation part       -4.7237710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8644
  0.8644

  free energy =  -0.902782587227E+03  energy without entropy=  -0.902874763265E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  134(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.2703484E-05  (-0.4678567E-04)
 number of electron     595.9999771 magnetization 
 augmentation part       -4.7263733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  1.1013  0.4750

  free energy =  -0.902782584523E+03  energy without entropy=  -0.902869619340E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  134(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.8200401E-04  (-0.2177246E-04)
 number of electron     595.9999771 magnetization 
 augmentation part       -4.7245915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1830
  2.2207  0.9837  0.3445

  free energy =  -0.902782502519E+03  energy without entropy=  -0.902873899072E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  134(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.7613118E-05  (-0.1340957E-04)
 number of electron     595.9999771 magnetization 
 augmentation part       -4.7251509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1269
  2.3069  0.9271  0.9271  0.3465

  free energy =  -0.902782494906E+03  energy without entropy=  -0.902872705461E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  134(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.7296039E-06  (-0.3450621E-05)
 number of electron     595.9999771 magnetization 
 augmentation part       -4.7251509 magnetization 

  free energy =  -0.902782495636E+03  energy without entropy=  -0.902872673038E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6434       2 -87.6437       3 -87.6436       4 -87.6438       5 -88.0249
       6 -88.0289       7 -88.0192       8 -88.0276       9 -87.6272      10 -87.6282
      11 -87.6281      12 -87.6279      13 -87.6514      14 -87.6507      15 -87.6521
      16 -87.6520      17 -87.6458      18 -87.6444      19 -87.6451      20 -87.6436
      21 -88.0239      22 -88.0225      23 -88.0219      24 -88.0203      25 -87.6275
      26 -87.6278      27 -87.6275      28 -87.6262      29 -87.6522      30 -87.6550
      31 -87.6514      32 -87.6535      33 -87.6445      34 -87.6455      35 -87.6435
      36 -87.6443      37 -88.0245      38 -88.0286      39 -88.0206      40 -88.0251
      41 -87.6306      42 -87.6269      43 -87.6292      44 -87.6255      45 -87.6537
      46 -87.6533      47 -87.6532      48 -87.6540      49 -87.6448      50 -87.6444
      51 -87.6438      52 -87.6440      53 -88.0223      54 -88.0223      55 -88.0272
      56 -88.0241      57 -87.6296      58 -87.6301      59 -87.6291      60 -87.6288
      61 -87.6507      62 -87.6512      63 -87.6532      64 -87.6526      65 -87.6439
      66 -87.6434      67 -87.6447      68 -87.6441      69 -88.0165      70 -88.0212
      71 -88.0171      72 -88.0204      73 -87.6281      74 -87.6260      75 -87.6287
      76 -87.6300      77 -87.6502      78 -87.6523      79 -87.6519      80 -87.6540
      81 -87.6434      82 -87.6438      83 -87.6443      84 -87.6445      85 -88.0176
      86 -88.0207      87 -88.0199      88 -88.0226      89 -87.6301      90 -87.6267
      91 -87.6299      92 -87.6270      93 -87.6512      94 -87.6527      95 -87.6525
      96 -87.6527      97 -86.2279      98 -74.8185      99 -74.8166     100 -74.8190
     101 -74.8086     102 -74.8290     103 -74.8241     104 -74.8202     105 -74.8254
     106 -74.8239     107 -74.8301     108 -74.8127     109 -74.8215     110 -74.8195
     111 -74.8033     112 -74.8131     113 -74.8158     114 -74.8269     115 -74.8139
     116 -74.8178     117 -74.8368     118 -74.8172     119 -74.8182     120 -74.8100
     121 -74.8211     122 -38.1918     123 -38.1973     124 -38.2110     125 -38.1801
     126 -38.2131     127 -38.2098     128 -38.1991     129 -38.2125     130 -38.2085
     131 -38.2113     132 -38.2004     133 -38.1995     134 -38.2127     135 -38.1897
     136 -38.1959     137 -38.1985     138 -38.2169     139 -38.2011     140 -38.2084
     141 -38.2129     142 -38.2075     143 -38.1988     144 -38.1905     145 -38.2123
     146 -34.9807     147 -34.6924     148 -34.7560     149 -34.7521     150 -34.6833
     151 -34.9616     152 -34.9712     153 -34.7533     154 -34.6704     155 -34.6659
     156 -34.7491     157 -34.9615     158 -33.4397     159 -33.4553     160 -66.0353
     161 -66.0348     162 -52.1100     163 -52.1033     164 -52.0985     165 -52.0930
 
 
 
 E-fermi :   2.2523     XC(G=0):  -6.8077     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5048      2.00000
      2     -19.5008      2.00000
      3     -19.4756      2.00000
      4     -19.4747      2.00000
      5     -19.4720      2.00000
      6     -19.4701      2.00000
      7     -19.0162      2.00000
      8     -19.0156      2.00000
      9     -19.0144      2.00000
     10     -19.0141      2.00000
     11     -19.0131      2.00000
     12     -19.0123      2.00000
     13     -19.0121      2.00000
     14     -19.0119      2.00000
     15     -19.0118      2.00000
     16     -19.0104      2.00000
     17     -19.0094      2.00000
     18     -19.0081      2.00000
     19     -18.6017      2.00000
     20     -18.5999      2.00000
     21     -18.5975      2.00000
     22     -18.5963      2.00000
     23     -18.5588      2.00000
     24     -18.5573      2.00000
     25     -15.4150      2.00000
     26     -15.1965      2.00000
     27     -10.5003      2.00000
     28     -10.4474      2.00000
     29     -10.2422      2.00000
     30      -9.9102      2.00000
     31      -9.7725      2.00000
     32      -9.7722      2.00000
     33      -9.4604      2.00000
     34      -9.4598      2.00000
     35      -9.4426      2.00000
     36      -9.0373      2.00000
     37      -9.0369      2.00000
     38      -8.9268      2.00000
     39      -8.7478      2.00000
     40      -8.6172      2.00000
     41      -8.6162      2.00000
     42      -8.4020      2.00000
     43      -8.4017      2.00000
     44      -8.3563      2.00000
     45      -8.2865      2.00000
     46      -8.2850      2.00000
     47      -8.2651      2.00000
     48      -8.2650      2.00000
     49      -8.1255      2.00000
     50      -8.1250      2.00000
     51      -8.1246      2.00000
     52      -8.1242      2.00000
     53      -8.1141      2.00000
     54      -8.1128      2.00000
     55      -8.1123      2.00000
     56      -8.0444      2.00000
     57      -8.0443      2.00000
     58      -8.0253      2.00000
     59      -8.0246      2.00000
     60      -8.0241      2.00000
     61      -8.0239      2.00000
     62      -8.0228      2.00000
     63      -8.0219      2.00000
     64      -7.8135      2.00000
     65      -7.8130      2.00000
     66      -7.8127      2.00000
     67      -7.8119      2.00000
     68      -7.7866      2.00000
     69      -7.7862      2.00000
     70      -7.6841      2.00000
     71      -7.4359      2.00000
     72      -7.4353      2.00000
     73      -7.4011      2.00000
     74      -7.4007      2.00000
     75      -7.4003      2.00000
     76      -7.3994      2.00000
     77      -7.1985      2.00000
     78      -7.1972      2.00000
     79      -7.1886      2.00000
     80      -7.1863      2.00000
     81      -6.9953      2.00000
     82      -6.9900      2.00000
     83      -6.9757      2.00000
     84      -6.8834      2.00000
     85      -6.8829      2.00000
     86      -6.7803      2.00000
     87      -6.7798      2.00000
     88      -6.7796      2.00000
     89      -6.7791      2.00000
     90      -6.4483      2.00000
     91      -6.1849      2.00000
     92      -6.1839      2.00000
     93      -6.1552      2.00000
     94      -6.1526      2.00000
     95      -6.1310      2.00000
     96      -6.0920      2.00000
     97      -6.0893      2.00000
     98      -6.0489      2.00000
     99      -6.0480      2.00000
    100      -6.0476      2.00000
    101      -6.0469      2.00000
    102      -6.0360      2.00000
    103      -5.6906      2.00000
    104      -5.4751      2.00000
    105      -5.4745      2.00000
    106      -5.4304      2.00000
    107      -5.4235      2.00000
    108      -5.3856      2.00000
    109      -5.3853      2.00000
    110      -5.3845      2.00000
    111      -5.3842      2.00000
    112      -5.1209      2.00000
    113      -5.1207      2.00000
    114      -5.1206      2.00000
    115      -5.1205      2.00000
    116      -5.0828      2.00000
    117      -5.0144      2.00000
    118      -5.0138      2.00000
    119      -4.8615      2.00000
    120      -4.8598      2.00000
    121      -4.8580      2.00000
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    319       3.6677     -0.00000
    320       3.6686     -0.00000
    321       3.6974     -0.00000
    322       3.7009     -0.00000
    323       3.7020     -0.00000
    324       3.7031     -0.00000
    325       3.7797     -0.00000
    326       3.7807     -0.00000
    327       3.7827     -0.00000
    328       3.7835     -0.00000
    329       4.0653     -0.00000
    330       4.0666     -0.00000
    331       4.0672     -0.00000
    332       4.0691     -0.00000
    333       4.1140     -0.00000
    334       4.1155     -0.00000
    335       4.2076     -0.00000
    336       4.2089     -0.00000
    337       4.2211     -0.00000
    338       4.2221     -0.00000
    339       4.3986     -0.00000
    340       4.3998     -0.00000
    341       4.4014     -0.00000
    342       4.4024     -0.00000
    343       4.4962     -0.00000
    344       4.4975     -0.00000
    345       4.4982     -0.00000
    346       4.4983     -0.00000
    347       4.4993     -0.00000
    348       4.4999     -0.00000
    349       4.5494     -0.00000
    350       4.5500     -0.00000
    351       4.5515     -0.00000
    352       4.5520     -0.00000
    353       4.5921     -0.00000
    354       4.5966     -0.00000
    355       4.8259     -0.00000
    356       4.8283     -0.00000
    357       4.8291     -0.00000
    358       4.8300     -0.00000
    359       4.9552     -0.00000
    360       4.9589     -0.00000
    361       4.9978     -0.00000
    362       4.9982     -0.00000
    363       4.9989     -0.00000
    364       4.9990     -0.00000
    365       5.0045     -0.00000
    366       5.0056     -0.00000
    367       5.1305     -0.00000
    368       5.1322     -0.00000
    369       5.1333     -0.00000
    370       5.1337     -0.00000
    371       5.1534     -0.00000
    372       5.1573     -0.00000
    373       5.3181     -0.00000
    374       5.3244     -0.00000
    375       5.3591     -0.00000
    376       5.3614     -0.00000
    377       5.3621     -0.00000
    378       5.3631     -0.00000
    379       5.4172     -0.00000
    380       5.4187     -0.00000
    381       5.4199     -0.00000
    382       5.4215     -0.00000
    383       5.6507     -0.00000
    384       5.6510     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.862  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.003  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.003  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23662.90010-33730.06139 24047.21713    51.10316   -52.67592   101.33675
  Hartree 30528.94701-24564.41785 29806.93249    32.37207   -48.74817    72.13323
  E(xc)   -2173.78092 -2177.12799 -2170.78141     0.06716     0.00900     0.07313
  Local  -61616.11471 50787.01953-61191.85351   -81.16266   101.75835  -171.29427
  n-local  2964.73594  2972.07188  2982.25054     0.54685     0.12257     0.70653
  augment  -398.20585  -385.42198  -397.65656    -0.10292     0.00147    -0.08834
  Kinetic  6763.39781  6814.78533  6610.28383    -2.68447    -0.62688    -2.93573
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7696150    -20.8014454    -51.2564686      0.1391926     -0.1595702     -0.0687055
  in kB       -2.5592072     -9.2268218    -22.7356461      0.0617412     -0.0707800     -0.0304754
  external PRESSURE =     -11.5072250 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.433E-02 0.274E+02 0.168E+01   0.441E-02 -.274E+02 -.172E+01   0.252E-02 -.428E-01 0.702E-01   0.330E-04 0.530E-03 -.604E-04
   -.897E-02 -.161E+02 0.171E+01   0.777E-02 0.161E+02 -.167E+01   0.129E-02 0.572E-01 -.699E-01   0.165E-04 -.602E-03 -.911E-04
   -.121E-01 0.274E+02 0.156E+01   0.939E-02 -.273E+02 -.152E+01   0.411E-02 -.537E-01 -.747E-01   0.119E-03 0.343E-03 -.113E-03
   -.913E-02 -.165E+02 0.830E+00   0.870E-02 0.165E+02 -.871E+00   0.120E-02 0.564E-01 0.711E-01   0.805E-04 -.597E-03 0.240E-04
   0.180E+01 -.149E+03 -.364E+02   -.177E+01 0.147E+03 0.377E+02   -.279E-01 0.140E+01 -.129E+01   0.243E-03 0.223E-02 -.726E-03
   0.235E+01 0.165E+03 0.600E+02   -.237E+01 -.163E+03 -.613E+02   0.223E-01 -.143E+01 0.129E+01   0.469E-03 -.283E-02 0.752E-03
   0.188E+01 -.143E+03 0.653E+02   -.187E+01 0.141E+03 -.666E+02   0.775E-02 0.139E+01 0.126E+01   0.972E-04 0.216E-02 0.865E-03
   0.298E+01 0.168E+03 -.478E+02   -.294E+01 -.166E+03 0.491E+02   -.350E-01 -.141E+01 -.129E+01   0.380E-03 -.247E-02 -.974E-03
   0.607E-01 0.109E+03 0.648E+01   -.474E-01 -.109E+03 -.703E+01   -.147E-01 0.290E+00 0.535E+00   0.574E-04 0.634E-03 0.585E-03
   0.212E+00 -.101E+03 0.373E+01   -.178E+00 0.101E+03 -.319E+01   -.269E-01 -.269E+00 -.518E+00   0.667E-04 0.875E-04 -.307E-03
   -.412E-01 0.107E+03 0.178E+01   0.466E-01 -.107E+03 -.123E+01   -.137E-01 0.315E+00 -.546E+00   0.151E-03 0.747E-03 -.261E-03
   0.162E+00 -.103E+03 0.480E+01   -.146E+00 0.103E+03 -.535E+01   -.155E-01 -.292E+00 0.533E+00   0.254E-03 0.174E-03 0.212E-03
   -.638E-01 -.588E+02 0.331E+01   0.512E-01 0.588E+02 -.330E+01   0.921E-02 0.458E-01 0.270E-01   -.200E-05 -.120E-02 0.918E-04
   0.546E-01 0.713E+02 0.226E+01   -.574E-01 -.712E+02 -.228E+01   0.859E-02 -.226E-01 -.300E-01   -.199E-04 0.142E-02 -.208E-03
   -.329E-01 -.573E+02 0.350E+01   0.264E-01 0.572E+02 -.352E+01   0.556E-02 0.419E-01 -.293E-01   0.186E-03 -.110E-02 -.582E-04
   0.229E-01 0.719E+02 0.937E+00   -.331E-01 -.719E+02 -.910E+00   0.115E-01 -.294E-01 0.229E-01   0.354E-03 0.124E-02 -.507E-04
   -.683E-02 0.274E+02 -.806E+00   0.514E-02 -.274E+02 0.770E+00   0.347E-02 -.621E-01 0.654E-01   0.319E-06 0.356E-03 -.740E-05
   -.117E-01 -.143E+02 0.222E+00   0.124E-01 0.142E+02 -.186E+00   0.777E-03 0.556E-01 -.640E-01   0.358E-04 -.317E-03 0.646E-04
   -.485E-02 0.275E+02 -.141E+01   0.594E-02 -.275E+02 0.145E+01   0.118E-02 -.616E-01 -.663E-01   -.180E-05 0.382E-03 -.494E-05
   -.105E-01 -.145E+02 0.116E+01   0.939E-02 0.145E+02 -.121E+01   0.112E-02 0.594E-01 0.739E-01   0.520E-04 -.390E-03 0.155E-04
   0.307E+00 -.132E+03 -.577E+02   -.333E+00 0.131E+03 0.590E+02   0.346E-01 0.138E+01 -.131E+01   0.231E-03 0.104E-02 -.763E-03
   0.178E+01 0.150E+03 0.516E+02   -.179E+01 -.149E+03 -.529E+02   0.114E-01 -.141E+01 0.131E+01   -.464E-04 -.102E-02 0.493E-03
   0.219E+01 -.141E+03 0.397E+02   -.214E+01 0.139E+03 -.410E+02   -.383E-01 0.142E+01 0.129E+01   0.158E-03 0.656E-03 -.213E-05
   0.222E+01 0.152E+03 -.472E+02   -.221E+01 -.151E+03 0.485E+02   -.859E-02 -.137E+01 -.126E+01   0.177E-04 -.893E-03 -.792E-04
   0.962E-01 0.105E+03 -.751E-01   -.681E-01 -.105E+03 -.459E+00   -.279E-01 0.305E+00 0.534E+00   0.247E-04 0.503E-03 0.101E-03
   -.144E+00 -.895E+02 -.129E+01   0.168E+00 0.898E+02 0.181E+01   -.179E-01 -.271E+00 -.503E+00   0.136E-03 -.327E-03 0.234E-03
   0.162E+00 0.107E+03 -.581E+01   -.142E+00 -.107E+03 0.634E+01   -.187E-01 0.305E+00 -.537E+00   0.818E-04 0.651E-03 -.374E-03
   0.167E-02 -.914E+02 0.631E+01   0.156E-01 0.917E+02 -.686E+01   -.121E-01 -.292E+00 0.545E+00   0.137E-03 -.127E-03 0.764E-03
   -.896E-01 -.555E+02 -.164E+01   0.728E-01 0.554E+02 0.167E+01   0.130E-01 0.413E-01 0.237E-01   0.133E-04 -.536E-03 -.720E-05
   -.334E-02 0.689E+02 0.228E+00   -.785E-02 -.688E+02 -.252E+00   0.124E-01 -.520E-01 -.147E-01   0.460E-05 0.101E-02 0.229E-04
   -.193E-01 -.566E+02 -.260E+01   0.124E-01 0.565E+02 0.259E+01   0.634E-02 0.165E-01 -.389E-01   0.110E-03 -.592E-03 -.156E-03
   0.614E-01 0.692E+02 0.103E+01   -.556E-01 -.691E+02 -.101E+01   0.400E-02 -.473E-01 0.189E-01   0.101E-03 0.990E-03 -.224E-04
   0.376E-02 0.278E+02 -.966E+00   -.442E-02 -.277E+02 0.933E+00   0.236E-02 -.557E-01 0.753E-01   -.810E-05 0.289E-03 0.811E-04
   -.169E-02 -.158E+02 -.185E+01   0.585E-03 0.158E+02 0.189E+01   0.143E-02 0.654E-01 -.677E-01   -.348E-04 -.377E-03 0.576E-04
   -.490E-02 0.277E+02 -.557E-01   0.516E-02 -.277E+02 0.957E-01   0.198E-02 -.478E-01 -.775E-01   0.536E-04 0.333E-03 0.400E-04
   -.686E-02 -.152E+02 -.208E+01   0.843E-02 0.152E+02 0.204E+01   -.719E-03 0.509E-01 0.786E-01   -.121E-05 -.317E-03 0.255E-04
   0.223E+01 -.159E+03 -.602E+02   -.224E+01 0.158E+03 0.615E+02   0.176E-01 0.143E+01 -.133E+01   0.811E-05 0.107E-02 -.337E-03
   0.260E+01 0.163E+03 0.435E+02   -.260E+01 -.162E+03 -.448E+02   -.589E-03 -.140E+01 0.134E+01   0.834E-04 -.487E-03 0.323E-03
   0.271E+01 -.162E+03 0.503E+02   -.268E+01 0.161E+03 -.516E+02   -.256E-01 0.139E+01 0.128E+01   0.167E-03 0.124E-02 0.733E-03
   0.254E+01 0.160E+03 -.604E+02   -.252E+01 -.158E+03 0.617E+02   -.147E-01 -.143E+01 -.131E+01   0.716E-04 -.580E-03 -.754E-04
   0.304E+00 0.112E+03 -.194E+00   -.269E+00 -.112E+03 -.320E+00   -.338E-01 0.279E+00 0.524E+00   -.102E-03 0.855E-03 0.162E-03
   0.209E+00 -.996E+02 -.860E+01   -.173E+00 0.999E+02 0.914E+01   -.397E-01 -.275E+00 -.547E+00   -.310E-03 -.395E-03 -.403E-03
   0.876E-01 0.113E+03 -.214E+01   -.858E-01 -.113E+03 0.268E+01   0.275E-03 0.270E+00 -.543E+00   0.226E-03 0.691E-03 -.524E-03
   0.512E-01 -.961E+02 -.513E+01   -.478E-01 0.964E+02 0.457E+01   0.181E-02 -.285E+00 0.560E+00   0.146E-03 -.494E-03 -.914E-04
   0.232E-02 -.609E+02 -.238E+01   -.661E-02 0.608E+02 0.240E+01   0.393E-02 0.199E-01 0.504E-01   -.130E-03 -.102E-02 -.174E-03
   0.435E-01 0.714E+02 -.193E+01   -.502E-01 -.713E+02 0.190E+01   0.799E-02 -.476E-01 -.128E-01   -.422E-04 0.904E-03 0.270E-03
   -.296E-01 -.616E+02 -.174E+00   0.184E-01 0.616E+02 0.157E+00   0.115E-01 0.562E-01 -.334E-01   0.107E-03 -.104E-02 -.478E-04
   0.654E-03 0.706E+02 -.254E+01   -.126E-01 -.705E+02 0.257E+01   0.131E-01 -.605E-01 0.264E-01   0.361E-04 0.997E-03 0.153E-03
   0.749E-02 0.275E+02 0.168E+01   -.797E-02 -.274E+02 -.172E+01   0.256E-02 -.491E-01 0.654E-01   -.213E-04 0.152E-03 -.233E-03
   0.662E-02 -.162E+02 0.170E+01   -.777E-02 0.161E+02 -.167E+01   0.111E-02 0.557E-01 -.674E-01   -.191E-04 -.483E-03 0.207E-05
   0.139E-01 0.274E+02 0.156E+01   -.135E-01 -.273E+02 -.152E+01   0.165E-02 -.485E-01 -.747E-01   -.106E-03 0.381E-03 -.179E-03
   0.912E-02 -.165E+02 0.833E+00   -.858E-02 0.164E+02 -.872E+00   0.281E-03 0.557E-01 0.700E-01   -.837E-04 -.617E-03 0.274E-04
   0.431E+01 -.150E+03 -.368E+02   -.427E+01 0.148E+03 0.381E+02   -.388E-01 0.135E+01 -.133E+01   -.302E-03 -.880E-03 0.492E-03
   0.343E+01 0.165E+03 0.594E+02   -.339E+01 -.163E+03 -.607E+02   -.436E-01 -.133E+01 0.134E+01   -.167E-03 0.520E-03 -.635E-03
   0.336E+01 -.140E+03 0.659E+02   -.339E+01 0.138E+03 -.673E+02   0.224E-01 0.145E+01 0.136E+01   0.159E-03 0.117E-02 0.175E-03
   0.270E+01 0.168E+03 -.474E+02   -.274E+01 -.166E+03 0.487E+02   0.383E-01 -.138E+01 -.134E+01   -.420E-03 -.814E-03 -.516E-03
   0.275E+00 0.109E+03 0.651E+01   -.265E+00 -.109E+03 -.705E+01   -.695E-02 0.254E+00 0.559E+00   -.291E-05 0.938E-03 -.418E-03
   0.446E+00 -.101E+03 0.365E+01   -.425E+00 0.101E+03 -.310E+01   -.171E-01 -.230E+00 -.543E+00   -.530E-04 -.108E-04 0.343E-04
   0.459E+00 0.106E+03 0.194E+01   -.423E+00 -.107E+03 -.139E+01   -.342E-01 0.316E+00 -.548E+00   -.850E-04 0.789E-03 -.346E-03
   0.510E+00 -.103E+03 0.483E+01   -.465E+00 0.103E+03 -.538E+01   -.341E-01 -.279E+00 0.550E+00   -.312E-03 0.109E-03 0.141E-03
   0.439E-01 -.588E+02 0.332E+01   -.521E-01 0.588E+02 -.330E+01   0.785E-02 0.244E-01 0.325E-01   -.244E-04 -.812E-03 -.182E-03
   0.747E-01 0.712E+02 0.222E+01   -.796E-01 -.712E+02 -.224E+01   0.828E-02 -.472E-02 -.339E-01   0.103E-03 0.720E-03 0.255E-03
   0.346E-01 -.572E+02 0.346E+01   -.444E-01 0.571E+02 -.350E+01   0.796E-02 0.578E-01 -.108E-01   -.182E-03 -.108E-02 -.164E-03
   0.664E-01 0.719E+02 0.100E+01   -.742E-01 -.718E+02 -.970E+00   0.128E-01 -.326E-01 0.164E-01   -.388E-03 0.112E-02 0.946E-05
   0.766E-02 0.274E+02 -.815E+00   -.707E-02 -.274E+02 0.771E+00   0.208E-02 -.562E-01 0.723E-01   -.439E-06 0.310E-03 -.177E-04
   0.124E-01 -.143E+02 0.232E+00   -.124E-01 0.142E+02 -.190E+00   0.700E-03 0.552E-01 -.670E-01   -.429E-04 -.192E-03 0.711E-04
   0.481E-02 0.275E+02 -.141E+01   -.856E-02 -.275E+02 0.145E+01   0.495E-02 -.558E-01 -.670E-01   -.504E-05 0.373E-03 0.242E-04
   0.837E-02 -.145E+02 0.117E+01   -.100E-01 0.145E+02 -.121E+01   0.157E-02 0.620E-01 0.730E-01   -.537E-04 -.400E-03 0.500E-04
   0.523E+01 -.135E+03 -.575E+02   -.520E+01 0.133E+03 0.588E+02   -.206E-01 0.136E+01 -.133E+01   -.863E-04 -.404E-03 -.367E-04
   0.388E+01 0.151E+03 0.517E+02   -.386E+01 -.149E+03 -.531E+02   -.147E-01 -.141E+01 0.132E+01   0.137E-05 -.223E-03 0.187E-03
   0.375E+01 -.137E+03 0.384E+02   -.375E+01 0.135E+03 -.397E+02   -.708E-02 0.140E+01 0.133E+01   -.251E-03 0.328E-03 -.680E-04
   0.328E+01 0.151E+03 -.466E+02   -.326E+01 -.149E+03 0.479E+02   -.118E-01 -.142E+01 -.131E+01   0.815E-04 -.461E-03 0.522E-03
   0.386E+00 0.105E+03 -.158E+00   -.375E+00 -.105E+03 -.394E+00   -.101E-01 0.300E+00 0.555E+00   0.351E-04 0.658E-03 0.498E-04
   0.663E+00 -.900E+02 -.108E+01   -.653E+00 0.903E+02 0.165E+01   -.132E-01 -.271E+00 -.565E+00   -.140E-03 -.320E-03 0.479E-03
   0.398E+00 0.106E+03 -.583E+01   -.364E+00 -.107E+03 0.637E+01   -.437E-01 0.315E+00 -.556E+00   -.172E-03 0.780E-03 -.496E-03
   0.624E+00 -.907E+02 0.650E+01   -.580E+00 0.910E+02 -.702E+01   -.428E-01 -.295E+00 0.535E+00   -.103E-03 -.226E-03 0.654E-03
   0.682E-01 -.555E+02 -.168E+01   -.784E-01 0.554E+02 0.169E+01   0.103E-01 0.118E-01 0.450E-01   -.358E-04 -.335E-03 -.106E-03
   0.541E-01 0.689E+02 0.229E+00   -.673E-01 -.688E+02 -.253E+00   0.155E-01 -.480E-01 -.105E-01   -.460E-04 0.820E-03 0.158E-03
   0.625E-01 -.564E+02 -.271E+01   -.655E-01 0.564E+02 0.268E+01   0.487E-02 0.334E-01 -.197E-01   -.112E-03 -.574E-03 -.418E-04
   0.831E-01 0.691E+02 0.104E+01   -.904E-01 -.690E+02 -.101E+01   0.729E-02 -.535E-01 0.137E-01   -.770E-05 0.101E-02 0.109E-03
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 -----------------------------------------------------------------------------------------------
   0.464E+03 -.298E+00 -.130E+01   -.611E-12 0.114E-12 0.483E-12   -.464E+03 0.508E+00 0.139E+01   0.475E-02 -.293E-01 -.113E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002477     -0.002013      0.028264
      0.00000     12.39458      3.05075        -0.000050      0.013335     -0.029261
      1.93346     10.46111      5.78509         0.001349     -0.011535     -0.034206
      1.93346     12.39458      1.68358         0.000700      0.014510      0.029786
      0.03228     18.24264      4.40678         0.006458      0.005987      0.014099
      0.03358      4.61063      3.06544         0.009830     -0.002135     -0.003611
      1.96217     18.24508      5.80186         0.017567      0.007941     -0.022579
      1.96269      4.60829      1.66822         0.014760     -0.005088      0.014851
      0.01034      6.59122      4.40579        -0.001494     -0.004076     -0.010216
     -0.00170     16.26389      3.06158         0.006666      0.012835      0.018862
      1.94522      6.59109      5.79540        -0.008269     -0.013507     -0.002434
      1.93377     16.26331      1.67428         0.001523      0.021392     -0.015105
      0.00000     14.32804      4.41792        -0.003598     -0.025556      0.041199
      0.00000      8.52765      3.05075         0.005637      0.043210     -0.046028
      1.93346     14.32804      5.78509        -0.000987     -0.037245     -0.049390
      1.93346      8.52765      1.68358         0.001500      0.048063      0.049377
      0.00000     10.46111      9.88659         0.001622     -0.013237      0.029645
      0.00000     12.39458      8.51942         0.001347      0.013530     -0.028658
      1.93346     10.46111     11.25376         0.002110     -0.016707     -0.027733
      1.93346     12.39458      7.15225        -0.000093      0.015326      0.031462
      0.02800     18.24485      9.87537         0.009067     -0.010688      0.005985
      0.03576      4.61198      8.52768         0.006952     -0.005869     -0.002954
      1.95942     18.24112     11.26841         0.010168      0.003749     -0.010701
      1.96888      4.61147      7.13749         0.009384     -0.000612      0.021173
      0.00566      6.58881      9.87324         0.000046     -0.005856     -0.000823
     -0.00048     16.26465      8.53125         0.006066      0.014022      0.018817
      1.93846      6.58944     11.26614         0.001840     -0.013389     -0.006636
      1.93380     16.26349      7.14177         0.005148      0.022422     -0.000636
      0.00000     14.32804      9.88659        -0.003972     -0.034070      0.046740
      0.00000      8.52765      8.51942         0.001026      0.021773     -0.039087
      1.93346     14.32804     11.25376        -0.000598     -0.050217     -0.048190
      1.93346      8.52765      7.15225         0.009764      0.039584      0.040683
      0.00000     10.46111     15.35526         0.001541     -0.013848      0.041188
      0.00000     12.39458     13.98809         0.000140      0.015495     -0.034379
      1.93346     10.46111      0.31642         0.002147     -0.005990     -0.037990
      1.93346     12.39458     12.62092         0.000689      0.011926      0.036725
      0.03243     18.24237     15.34369         0.012083      0.004741      0.017608
      0.03732      4.60986     13.99841         0.004954     -0.002123     -0.009302
      1.96576     18.24202      0.32973         0.004850      0.000170     -0.015319
      1.96965      4.60900     12.60700         0.007659     -0.001793      0.007054
      0.00712      6.58933     15.34269         0.001062     -0.011841      0.009619
      0.00268     16.26359     14.00175        -0.003631      0.015612     -0.010569
      1.94006      6.59148      0.32944         0.002213     -0.029493     -0.011269
      1.93507     16.26171     12.60996         0.005266      0.020229      0.003446
      0.00000     14.32804     15.35526        -0.000645     -0.043189      0.066656
      0.00000      8.52765     13.98809         0.001006      0.033809     -0.045576
      1.93346     14.32804      0.31642         0.000239     -0.027693     -0.051054
      1.93346      8.52765     12.62092         0.001023      0.021632      0.055637
      3.86693     10.46111      4.41792         0.001902     -0.003006      0.030911
      3.86693     12.39458      3.05075        -0.000215      0.013701     -0.031439
      5.80039     10.46111      5.78509         0.001741     -0.011072     -0.034773
      5.80039     12.39458      1.68358         0.000579      0.014953      0.031046
      3.89875     18.24638      4.41445         0.003608     -0.007901     -0.008602
      3.89906      4.60682      3.05299         0.000515      0.018000      0.017096
      5.83368     18.24690      5.79925        -0.002034     -0.004119     -0.014218
      5.83657      4.60812      1.67410        -0.003667      0.005059     -0.005385
      3.87545      6.58759      4.39838         0.002941     -0.014296      0.013106
      3.86677     16.26572      3.06656         0.003022      0.029643      0.001577
      5.80777      6.59201      5.79335         0.002292     -0.012467      0.000054
      5.79829     16.26383      1.67150         0.009910      0.022510     -0.002264
      3.86693     14.32804      4.41792        -0.000493     -0.033839      0.048254
      3.86693      8.52765      3.05075         0.003318      0.046730     -0.056222
      5.80039     14.32804      5.78509        -0.002217     -0.031343     -0.048215
      5.80039      8.52765      1.68358         0.004524      0.041704      0.048087
      3.86693     10.46111      9.88659         0.002517     -0.013915      0.028293
      3.86693     12.39458      8.51942         0.000556      0.012775     -0.025889
      5.80039     10.46111     11.25376         0.001036     -0.016725     -0.028451
      5.80039     12.39458      7.15225        -0.000297      0.017071      0.033793
      3.89465     18.24002      9.88344         0.008176     -0.000988     -0.011333
      3.90215      4.61256      8.52711         0.005160     -0.001201     -0.003239
      5.83112     18.24267     11.26577        -0.002208      0.001487     -0.003054
      5.83586      4.61605      7.13971         0.006150     -0.008178      0.014633
      3.87247      6.58928      9.87365         0.000550     -0.009226      0.002276
      3.86749     16.26421      8.53368        -0.002656      0.016339      0.003256
      5.80710      6.58864     11.26723        -0.009923     -0.002042     -0.010879
      5.80042     16.26590      7.14001         0.001334      0.009739      0.007645
      3.86693     14.32804      9.88659        -0.000118     -0.046538      0.049801
      3.86693      8.52765      8.51942         0.002150      0.029263     -0.034634
      5.80039     14.32804     11.25376         0.001674     -0.042812     -0.045914
      5.80039      8.52765      7.15225        -0.000180      0.039733      0.037492
      3.86693     10.46111     15.35526         0.001038     -0.013319      0.037977
      3.86693     12.39458     13.98809         0.000090      0.015594     -0.031879
      5.80039     10.46111      0.31642         0.002654     -0.006402     -0.039008
      5.80039     12.39458     12.62092         0.000347      0.013861      0.038719
      3.89787     18.24081     15.34503         0.011072      0.011221      0.004324
      3.90275      4.61243     13.99659         0.003388     -0.007179     -0.007030
      5.83345     18.24126      0.32551        -0.002026      0.005025     -0.001176
      5.83824      4.61009     12.61012        -0.000850     -0.000130      0.007184
      3.87569      6.58941     15.34385        -0.004687     -0.006555      0.006494
      3.87013     16.26356     14.00111        -0.001895      0.012876     -0.012313
      5.80935      6.58849      0.33251        -0.008584     -0.011541     -0.018636
      5.80415     16.26470     12.60770        -0.006375      0.005317      0.018458
      3.86693     14.32804     15.35526         0.001708     -0.046834      0.058433
      3.86693      8.52765     13.98809         0.006270      0.031677     -0.038273
      5.80039     14.32804      0.31642        -0.005935     -0.035740     -0.056719
      5.80039      8.52765     12.62092         0.002795      0.025417      0.053190
      7.38675     24.91859      8.59804        -0.029804      0.026739      0.002460
      0.11776      3.31512      4.15195        -0.016226     -0.023867     -0.016591
      2.04928      3.30843      0.58724         0.001760     -0.007126      0.021253
      0.11796      3.30789      9.60453         0.019969      0.004915     -0.015511
      2.05191      3.31110      6.05743        -0.008314     -0.009465      0.011068
      0.12227      3.30601     15.07631        -0.016498     -0.002858     -0.013964
      2.05471      3.30745     11.52710        -0.009649      0.000023      0.006792
      3.98679      3.30841      4.13584        -0.010997     -0.003772      0.005524
      5.92174      3.30828      0.59256        -0.007617     -0.011534      0.001319
      3.99112      3.31011      9.60561        -0.003563     -0.001287     -0.000767
      5.92005      3.31160      6.06259        -0.024090      0.003993     -0.016431
      3.98438      3.31041     15.07570        -0.001561     -0.008022     -0.001732
      5.92215      3.31060     11.52829        -0.008562      0.003188     -0.004415
      0.12011     19.54342      3.32655        -0.003829      0.008339      0.017734
      2.04428     19.54619      6.88113        -0.000467     -0.001398     -0.012536
      0.11035     19.54967      8.79959        -0.006512     -0.003067      0.013023
      2.04865     19.54044     12.35028        -0.003103      0.002770     -0.017303
      0.11655     19.54744     14.26724         0.002719     -0.010493      0.013471
      2.05280     19.54408      1.40829        -0.003413      0.000165     -0.020451
      3.98852     19.54550      3.33189        -0.006510     -0.006543      0.013263
      5.91808     19.54966      6.87932        -0.015666      0.000417      0.001251
      3.98385     19.54263      8.80489        -0.005311      0.002217      0.003506
      5.91571     19.54692     12.34276        -0.003618     -0.003406     -0.001070
      3.98203     19.54191     14.26452         0.005336     -0.001877      0.010761
      5.92140     19.54412      1.40387        -0.015838     -0.004881     -0.005613
      7.09275      3.23582      4.80349         0.008340      0.016437     -0.013672
      1.29358      3.22833     -0.06666        -0.009810      0.013516     -0.000939
      7.09857      3.23433     10.26104        -0.018079      0.001854      0.004248
      1.28825      3.23017      5.41199         0.028610      0.014106     -0.006837
      7.09866      3.22613     15.72781        -0.005076      0.012745     -0.005274
      1.29747      3.22982     10.87490         0.008448      0.005544      0.004390
      3.22903      3.23477      4.78792        -0.003227     -0.008979      0.003765
      5.16143      3.23198     -0.05580         0.003933      0.000064     -0.009865
      3.23517      3.23074     10.25888        -0.004336      0.003238     -0.005991
      5.16532      3.23848      5.40670        -0.005353     -0.006601      0.010604
      3.22442      3.23268     15.72457         0.009483      0.004839      0.004313
      5.16834      3.24100     10.87041        -0.002441     -0.007564      0.012336
      7.09794     19.62273      2.67396        -0.013322     -0.010559     -0.004653
      1.28478     19.62888      7.52992         0.014792     -0.008368      0.001678
      7.09114     19.62162      8.14117        -0.003307     -0.003293      0.010637
      1.29337     19.62015     13.00455        -0.009773     -0.007560     -0.003629
      7.09579     19.62421     13.61281        -0.019833     -0.004413     -0.004362
      1.29374     19.62411      2.05772         0.006136     -0.009863      0.010226
      3.23161     19.62069      2.67997        -0.010894      0.004659     -0.008994
      5.16362     19.62137      7.53592        -0.011624     -0.005539     -0.013925
      3.22412     19.62420      8.15732        -0.004651      0.001736     -0.013910
      5.16015     19.61841     12.99780        -0.002483      0.005512      0.000080
      3.22580     19.61739     13.61073        -0.006524     -0.005932     -0.001446
      5.16608     19.61859      2.05802        -0.006864      0.003726      0.001549
      6.91959     26.98970     10.47563        -0.006329     -0.012416     -0.012179
      5.41611     26.28975     11.14090         0.001725      0.003367     -0.010699
      6.96836     26.03609     11.98327        -0.011543      0.021781     -0.005302
      6.80359     23.63224     11.89915        -0.016987     -0.019983     -0.006686
      5.23705     23.64616     11.04363         0.003125     -0.003420     -0.006663
      6.63982     22.80128     10.32847        -0.007804      0.019201     -0.002478
      6.57450     27.13927      7.02758         0.001242      0.001382      0.020592
      6.26689     26.31755      5.47437        -0.001112      0.015634      0.008044
      4.94924     26.49075      6.66385         0.019769     -0.008076      0.013803
      4.77344     23.83379      6.56640         0.019810      0.002145      0.011743
      6.10638     23.92225      5.38421        -0.005809     -0.016062      0.004251
      6.29923     22.95302      6.86846        -0.005606     -0.004870      0.015301
      0.50455     26.14677      8.56706         0.023384     -0.020729     -0.007653
      0.32746     23.59133      8.47348         0.029920      0.001777     -0.009959
      6.75495     24.90389     10.21463         0.020138     -0.006932     -0.043784
      6.44726     25.03831      7.14340         0.006722     -0.014669      0.019077
      6.49803     26.10928     10.98330        -0.003456     -0.011362     -0.034838
      6.33456     23.69268     10.89765         0.002875      0.000142     -0.047480
      6.03687     26.30296      6.55732        -0.019876     -0.019361      0.032933
      5.87655     23.88578      6.46662        -0.014167      0.024128      0.038885
 -----------------------------------------------------------------------------------
    total drift:                                0.025380      0.180610      0.082083


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7824956356 eV

  energy  without entropy=     -902.8726730384  energy(sigma->0) =     -902.81255477
 
 d Force = 0.1498940E-02[ 0.109E-02, 0.191E-02]  d Energy = 0.1499109E-02-0.169E-06
 d Force = 0.4792396E+01[ 0.480E+01, 0.478E+01]  d Ewald  = 0.4792395E+01 0.657E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001499  1 .order   -0.001499   -0.001912   -0.001086
  (g-gl).g = 0.428E-02      g.g   = 0.444E-02  gl.gl    = 0.718E-02
 g(Force)  = 0.444E-02   g(Stress)= 0.000E+00 ortho     = 0.203E-03
 gamma     =   0.59625
 trial     =   0.41878
 opt step  =   0.96885  (harmonic =   0.96885) maximal distance =0.01463503
 next E    =  -902.783208   (d E  =  -0.00221)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  135(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.5391846E-03  (-0.6494607E-01)
 number of electron     595.9999763 magnetization 
 augmentation part       -4.7248058 magnetization 

  free energy =  -0.902781955721E+03  energy without entropy=  -0.902870470048E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  135(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1435251E-02  (-0.1605807E-02)
 number of electron     595.9999763 magnetization 
 augmentation part       -4.7203417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8577
  0.8577

  free energy =  -0.902783390973E+03  energy without entropy=  -0.902876237114E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  135(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.8863251E-05  (-0.8039167E-04)
 number of electron     595.9999763 magnetization 
 augmentation part       -4.7238424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  1.1032  0.4673

  free energy =  -0.902783382110E+03  energy without entropy=  -0.902869310666E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  135(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1467080E-03  (-0.3750268E-04)
 number of electron     595.9999763 magnetization 
 augmentation part       -4.7214555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1831
  2.2234  0.9826  0.3432

  free energy =  -0.902783235402E+03  energy without entropy=  -0.902874951541E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  135(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1239251E-04  (-0.2349769E-04)
 number of electron     595.9999763 magnetization 
 augmentation part       -4.7221696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1272
  2.3010  0.9315  0.9315  0.3449

  free energy =  -0.902783223009E+03  energy without entropy=  -0.902873381379E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  135(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.1234752E-05  (-0.5977680E-05)
 number of electron     595.9999763 magnetization 
 augmentation part       -4.7221696 magnetization 

  free energy =  -0.902783224244E+03  energy without entropy=  -0.902873347087E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6421       2 -87.6422       3 -87.6420       4 -87.6420       5 -88.0244
       6 -88.0282       7 -88.0193       8 -88.0263       9 -87.6268      10 -87.6276
      11 -87.6267      12 -87.6266      13 -87.6502      14 -87.6502      15 -87.6507
      16 -87.6509      17 -87.6440      18 -87.6428      19 -87.6433      20 -87.6419
      21 -88.0228      22 -88.0211      23 -88.0206      24 -88.0194      25 -87.6262
      26 -87.6262      27 -87.6266      28 -87.6250      29 -87.6509      30 -87.6533
      31 -87.6499      32 -87.6520      33 -87.6428      34 -87.6438      35 -87.6419
      36 -87.6426      37 -88.0224      38 -88.0278      39 -88.0185      40 -88.0239
      41 -87.6289      42 -87.6248      43 -87.6280      44 -87.6240      45 -87.6520
      46 -87.6515      47 -87.6519      48 -87.6525      49 -87.6429      50 -87.6424
      51 -87.6424      52 -87.6424      53 -88.0212      54 -88.0199      55 -88.0265
      56 -88.0227      57 -87.6274      58 -87.6285      59 -87.6281      60 -87.6277
      61 -87.6487      62 -87.6492      63 -87.6518      64 -87.6514      65 -87.6421
      66 -87.6417      67 -87.6427      68 -87.6426      69 -88.0148      70 -88.0197
      71 -88.0158      72 -88.0192      73 -87.6267      74 -87.6243      75 -87.6275
      76 -87.6290      77 -87.6485      78 -87.6506      79 -87.6504      80 -87.6527
      81 -87.6417      82 -87.6420      83 -87.6426      84 -87.6427      85 -88.0154
      86 -88.0192      87 -88.0173      88 -88.0218      89 -87.6285      90 -87.6251
      91 -87.6285      92 -87.6252      93 -87.6495      94 -87.6509      95 -87.6512
      96 -87.6508      97 -86.2305      98 -74.8198      99 -74.8193     100 -74.8198
     101 -74.8120     102 -74.8294     103 -74.8231     104 -74.8218     105 -74.8247
     106 -74.8230     107 -74.8266     108 -74.8120     109 -74.8213     110 -74.8225
     111 -74.8078     112 -74.8150     113 -74.8173     114 -74.8290     115 -74.8183
     116 -74.8176     117 -74.8342     118 -74.8178     119 -74.8185     120 -74.8100
     121 -74.8188     122 -38.1988     123 -38.2070     124 -38.2164     125 -38.1858
     126 -38.2196     127 -38.2168     128 -38.2019     129 -38.2238     130 -38.2152
     131 -38.2104     132 -38.2030     133 -38.2092     134 -38.2244     135 -38.1965
     136 -38.2010     137 -38.2051     138 -38.2228     139 -38.2128     140 -38.2108
     141 -38.2087     142 -38.2046     143 -38.2046     144 -38.1925     145 -38.2143
     146 -34.9878     147 -34.6892     148 -34.7457     149 -34.7381     150 -34.6790
     151 -34.9744     152 -34.9847     153 -34.7617     154 -34.6852     155 -34.6749
     156 -34.7555     157 -34.9764     158 -33.4444     159 -33.4612     160 -66.0408
     161 -66.0308     162 -52.1145     163 -52.1082     164 -52.0982     165 -52.0922
 
 
 
 E-fermi :   2.2540     XC(G=0):  -6.8073     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5069      2.00000
      2     -19.5033      2.00000
      3     -19.4778      2.00000
      4     -19.4766      2.00000
      5     -19.4749      2.00000
      6     -19.4718      2.00000
      7     -19.0208      2.00000
      8     -19.0185      2.00000
      9     -19.0179      2.00000
     10     -19.0177      2.00000
     11     -19.0158      2.00000
     12     -19.0156      2.00000
     13     -19.0153      2.00000
     14     -19.0147      2.00000
     15     -19.0130      2.00000
     16     -19.0125      2.00000
     17     -19.0118      2.00000
     18     -19.0096      2.00000
     19     -18.6054      2.00000
     20     -18.6044      2.00000
     21     -18.6009      2.00000
     22     -18.5991      2.00000
     23     -18.5623      2.00000
     24     -18.5608      2.00000
     25     -15.4169      2.00000
     26     -15.1956      2.00000
     27     -10.5072      2.00000
     28     -10.4539      2.00000
     29     -10.2403      2.00000
     30      -9.9084      2.00000
     31      -9.7707      2.00000
     32      -9.7703      2.00000
     33      -9.4587      2.00000
     34      -9.4579      2.00000
     35      -9.4415      2.00000
     36      -9.0364      2.00000
     37      -9.0360      2.00000
     38      -8.9264      2.00000
     39      -8.7463      2.00000
     40      -8.6169      2.00000
     41      -8.6161      2.00000
     42      -8.4002      2.00000
     43      -8.3999      2.00000
     44      -8.3563      2.00000
     45      -8.2863      2.00000
     46      -8.2848      2.00000
     47      -8.2635      2.00000
     48      -8.2632      2.00000
     49      -8.1244      2.00000
     50      -8.1243      2.00000
     51      -8.1240      2.00000
     52      -8.1228      2.00000
     53      -8.1136      2.00000
     54      -8.1112      2.00000
     55      -8.1105      2.00000
     56      -8.0441      2.00000
     57      -8.0435      2.00000
     58      -8.0256      2.00000
     59      -8.0252      2.00000
     60      -8.0247      2.00000
     61      -8.0232      2.00000
     62      -8.0224      2.00000
     63      -8.0216      2.00000
     64      -7.8139      2.00000
     65      -7.8136      2.00000
     66      -7.8133      2.00000
     67      -7.8120      2.00000
     68      -7.7879      2.00000
     69      -7.7869      2.00000
     70      -7.6842      2.00000
     71      -7.4366      2.00000
     72      -7.4356      2.00000
     73      -7.4003      2.00000
     74      -7.4000      2.00000
     75      -7.3999      2.00000
     76      -7.3981      2.00000
     77      -7.2011      2.00000
     78      -7.2003      2.00000
     79      -7.1913      2.00000
     80      -7.1896      2.00000
     81      -6.9984      2.00000
     82      -6.9934      2.00000
     83      -6.9751      2.00000
     84      -6.8827      2.00000
     85      -6.8824      2.00000
     86      -6.7790      2.00000
     87      -6.7787      2.00000
     88      -6.7786      2.00000
     89      -6.7777      2.00000
     90      -6.4468      2.00000
     91      -6.1839      2.00000
     92      -6.1827      2.00000
     93      -6.1551      2.00000
     94      -6.1531      2.00000
     95      -6.1289      2.00000
     96      -6.0921      2.00000
     97      -6.0899      2.00000
     98      -6.0476      2.00000
     99      -6.0470      2.00000
    100      -6.0463      2.00000
    101      -6.0458      2.00000
    102      -6.0395      2.00000
    103      -5.6879      2.00000
    104      -5.4737      2.00000
    105      -5.4729      2.00000
    106      -5.4305      2.00000
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    304       3.0209     -0.00000
    305       3.3161     -0.00000
    306       3.3183     -0.00000
    307       3.3211     -0.00000
    308       3.3223     -0.00000
    309       3.3229     -0.00000
    310       3.3241     -0.00000
    311       3.4208     -0.00000
    312       3.4215     -0.00000
    313       3.4221     -0.00000
    314       3.4237     -0.00000
    315       3.6481     -0.00000
    316       3.6503     -0.00000
    317       3.6667     -0.00000
    318       3.6674     -0.00000
    319       3.6697     -0.00000
    320       3.6705     -0.00000
    321       3.6985     -0.00000
    322       3.7017     -0.00000
    323       3.7043     -0.00000
    324       3.7045     -0.00000
    325       3.7805     -0.00000
    326       3.7821     -0.00000
    327       3.7846     -0.00000
    328       3.7848     -0.00000
    329       4.0663     -0.00000
    330       4.0679     -0.00000
    331       4.0687     -0.00000
    332       4.0709     -0.00000
    333       4.1152     -0.00000
    334       4.1168     -0.00000
    335       4.2089     -0.00000
    336       4.2105     -0.00000
    337       4.2231     -0.00000
    338       4.2243     -0.00000
    339       4.3999     -0.00000
    340       4.4008     -0.00000
    341       4.4026     -0.00000
    342       4.4039     -0.00000
    343       4.4977     -0.00000
    344       4.4991     -0.00000
    345       4.4997     -0.00000
    346       4.4998     -0.00000
    347       4.5008     -0.00000
    348       4.5012     -0.00000
    349       4.5509     -0.00000
    350       4.5518     -0.00000
    351       4.5531     -0.00000
    352       4.5534     -0.00000
    353       4.5926     -0.00000
    354       4.5980     -0.00000
    355       4.8270     -0.00000
    356       4.8297     -0.00000
    357       4.8305     -0.00000
    358       4.8315     -0.00000
    359       4.9571     -0.00000
    360       4.9611     -0.00000
    361       4.9992     -0.00000
    362       4.9995     -0.00000
    363       5.0001     -0.00000
    364       5.0003     -0.00000
    365       5.0053     -0.00000
    366       5.0069     -0.00000
    367       5.1319     -0.00000
    368       5.1333     -0.00000
    369       5.1346     -0.00000
    370       5.1352     -0.00000
    371       5.1542     -0.00000
    372       5.1590     -0.00000
    373       5.3187     -0.00000
    374       5.3258     -0.00000
    375       5.3613     -0.00000
    376       5.3637     -0.00000
    377       5.3650     -0.00000
    378       5.3657     -0.00000
    379       5.4192     -0.00000
    380       5.4206     -0.00000
    381       5.4219     -0.00000
    382       5.4237     -0.00000
    383       5.6522     -0.00000
    384       5.6527     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.862  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.902  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.893  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23657.21192-33720.30988 24036.83406    51.15813   -53.27620   101.40109
  Hartree 30522.81203-24555.78484 29798.25562    32.34258   -49.06011    72.18463
  E(xc)   -2173.82054 -2177.15489 -2170.82253     0.06721     0.00763     0.06981
  Local  -61604.02469 50768.76700-61172.89554   -81.17857   102.59862  -171.46700
  n-local  2964.71146  2971.85414  2982.05819     0.54805     0.11928     0.76821
  augment  -398.20697  -385.39956  -397.63041    -0.10383     0.00658    -0.09060
  Kinetic  6763.42452  6814.85417  6610.73679    -2.67624    -0.56848    -2.94984
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.5412650    -20.8228555    -51.1128088      0.1573283     -0.1726833     -0.0836919
  in kB       -2.4579188     -9.2363186    -22.6719234      0.0697855     -0.0765965     -0.0371229
  external PRESSURE =     -11.4553869 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.379E-02 0.275E+02 0.169E+01   0.397E-02 -.274E+02 -.173E+01   0.251E-02 -.438E-01 0.692E-01   0.469E-04 0.658E-03 -.789E-04
   -.851E-02 -.161E+02 0.171E+01   0.748E-02 0.161E+02 -.167E+01   0.112E-02 0.569E-01 -.691E-01   0.255E-04 -.767E-03 -.115E-03
   -.771E-02 0.274E+02 0.157E+01   0.529E-02 -.273E+02 -.153E+01   0.389E-02 -.539E-01 -.747E-01   0.169E-03 0.431E-03 -.153E-03
   -.607E-02 -.165E+02 0.825E+00   0.575E-02 0.165E+02 -.866E+00   0.928E-03 0.566E-01 0.710E-01   0.114E-03 -.768E-03 0.343E-04
   0.177E+01 -.148E+03 -.364E+02   -.174E+01 0.147E+03 0.377E+02   -.254E-01 0.138E+01 -.128E+01   0.328E-03 0.290E-02 -.961E-03
   0.236E+01 0.164E+03 0.598E+02   -.236E+01 -.163E+03 -.611E+02   0.229E-01 -.142E+01 0.129E+01   0.624E-03 -.362E-02 0.974E-03
   0.190E+01 -.143E+03 0.654E+02   -.189E+01 0.141E+03 -.667E+02   0.128E-01 0.137E+01 0.126E+01   0.130E-03 0.286E-02 0.115E-02
   0.299E+01 0.168E+03 -.478E+02   -.294E+01 -.166E+03 0.491E+02   -.272E-01 -.138E+01 -.129E+01   0.475E-03 -.308E-02 -.126E-02
   0.531E-01 0.109E+03 0.653E+01   -.405E-01 -.109E+03 -.706E+01   -.127E-01 0.294E+00 0.510E+00   0.726E-04 0.772E-03 0.763E-03
   0.219E+00 -.101E+03 0.371E+01   -.184E+00 0.101E+03 -.318E+01   -.253E-01 -.277E+00 -.505E+00   0.882E-04 0.201E-03 -.426E-03
   -.495E-01 0.107E+03 0.177E+01   0.527E-01 -.107E+03 -.123E+01   -.841E-02 0.313E+00 -.537E+00   0.176E-03 0.909E-03 -.361E-03
   0.185E+00 -.103E+03 0.482E+01   -.169E+00 0.103E+03 -.537E+01   -.153E-01 -.301E+00 0.528E+00   0.307E-03 0.324E-03 0.263E-03
   -.676E-01 -.588E+02 0.334E+01   0.540E-01 0.588E+02 -.332E+01   0.968E-02 0.577E-01 0.172E-01   -.712E-07 -.151E-02 0.133E-03
   0.556E-01 0.714E+02 0.223E+01   -.583E-01 -.713E+02 -.225E+01   0.856E-02 -.377E-01 -.199E-01   -.227E-04 0.178E-02 -.297E-03
   -.286E-01 -.573E+02 0.350E+01   0.220E-01 0.572E+02 -.352E+01   0.519E-02 0.525E-01 -.225E-01   0.244E-03 -.138E-02 -.590E-04
   0.345E-01 0.720E+02 0.926E+00   -.456E-01 -.719E+02 -.898E+00   0.122E-01 -.364E-01 0.205E-01   0.465E-03 0.153E-02 -.874E-04
   -.640E-02 0.274E+02 -.799E+00   0.462E-02 -.274E+02 0.764E+00   0.372E-02 -.611E-01 0.654E-01   0.584E-05 0.449E-03 -.174E-04
   -.107E-01 -.143E+02 0.233E+00   0.115E-01 0.142E+02 -.198E+00   0.658E-03 0.567E-01 -.636E-01   0.506E-04 -.380E-03 0.785E-04
   -.332E-02 0.275E+02 -.140E+01   0.400E-02 -.275E+02 0.144E+01   0.159E-02 -.615E-01 -.663E-01   0.499E-05 0.472E-03 -.173E-05
   -.817E-02 -.145E+02 0.118E+01   0.712E-02 0.145E+02 -.122E+01   0.904E-03 0.593E-01 0.737E-01   0.723E-04 -.482E-03 0.167E-04
   0.311E+00 -.132E+03 -.577E+02   -.336E+00 0.131E+03 0.590E+02   0.268E-01 0.137E+01 -.130E+01   0.302E-03 0.132E-02 -.925E-03
   0.175E+01 0.150E+03 0.517E+02   -.176E+01 -.148E+03 -.530E+02   0.224E-01 -.139E+01 0.130E+01   -.858E-04 -.144E-02 0.636E-03
   0.220E+01 -.141E+03 0.397E+02   -.215E+01 0.139E+03 -.410E+02   -.325E-01 0.141E+01 0.128E+01   0.206E-03 0.861E-03 0.343E-04
   0.223E+01 0.152E+03 -.472E+02   -.221E+01 -.151E+03 0.485E+02   -.130E-01 -.135E+01 -.125E+01   0.325E-04 -.138E-02 -.173E-03
   0.105E+00 0.105E+03 -.458E-01   -.763E-01 -.105E+03 -.486E+00   -.303E-01 0.306E+00 0.521E+00   0.276E-04 0.568E-03 0.171E-03
   -.126E+00 -.895E+02 -.129E+01   0.152E+00 0.897E+02 0.181E+01   -.179E-01 -.267E+00 -.501E+00   0.176E-03 -.380E-03 0.281E-03
   0.166E+00 0.107E+03 -.584E+01   -.147E+00 -.107E+03 0.637E+01   -.176E-01 0.302E+00 -.521E+00   0.953E-04 0.776E-03 -.453E-03
   0.179E-01 -.914E+02 0.637E+01   -.129E-02 0.917E+02 -.691E+01   -.116E-01 -.296E+00 0.529E+00   0.166E-03 -.113E-03 0.100E-02
   -.910E-01 -.555E+02 -.164E+01   0.737E-01 0.554E+02 0.167E+01   0.131E-01 0.400E-01 0.249E-01   0.173E-04 -.640E-03 -.204E-04
   -.505E-02 0.689E+02 0.234E+00   -.723E-02 -.688E+02 -.260E+00   0.132E-01 -.575E-01 -.102E-01   0.752E-05 0.128E-02 0.313E-04
   -.149E-01 -.565E+02 -.261E+01   0.816E-02 0.565E+02 0.260E+01   0.636E-02 0.186E-01 -.384E-01   0.145E-03 -.702E-03 -.205E-03
   0.706E-01 0.692E+02 0.105E+01   -.649E-01 -.691E+02 -.103E+01   0.371E-02 -.520E-01 0.162E-01   0.136E-03 0.126E-02 -.438E-04
   0.364E-02 0.278E+02 -.975E+00   -.462E-02 -.277E+02 0.941E+00   0.269E-02 -.564E-01 0.753E-01   -.674E-05 0.323E-03 0.115E-03
   -.284E-02 -.158E+02 -.186E+01   0.178E-02 0.158E+02 0.189E+01   0.141E-02 0.647E-01 -.679E-01   -.407E-04 -.467E-03 0.767E-04
   -.208E-02 0.277E+02 -.665E-01   0.255E-02 -.277E+02 0.106E+00   0.194E-02 -.483E-01 -.773E-01   0.720E-04 0.382E-03 0.649E-04
   -.536E-02 -.152E+02 -.209E+01   0.689E-02 0.152E+02 0.204E+01   -.720E-03 0.515E-01 0.786E-01   0.862E-06 -.388E-03 0.231E-04
   0.224E+01 -.159E+03 -.603E+02   -.224E+01 0.158E+03 0.616E+02   0.118E-01 0.140E+01 -.131E+01   -.366E-05 0.145E-02 -.395E-03
   0.261E+01 0.163E+03 0.435E+02   -.260E+01 -.162E+03 -.448E+02   -.417E-02 -.140E+01 0.134E+01   0.109E-03 -.635E-03 0.405E-03
   0.270E+01 -.162E+03 0.504E+02   -.268E+01 0.161E+03 -.517E+02   -.282E-01 0.136E+01 0.126E+01   0.214E-03 0.180E-02 0.985E-03
   0.254E+01 0.160E+03 -.604E+02   -.252E+01 -.158E+03 0.617E+02   -.150E-01 -.142E+01 -.132E+01   0.898E-04 -.816E-03 -.114E-03
   0.303E+00 0.112E+03 -.182E+00   -.268E+00 -.112E+03 -.329E+00   -.322E-01 0.273E+00 0.516E+00   -.127E-03 0.105E-02 0.222E-03
   0.192E+00 -.995E+02 -.865E+01   -.157E+00 0.998E+02 0.919E+01   -.321E-01 -.278E+00 -.536E+00   -.402E-03 -.406E-03 -.522E-03
   0.100E+00 0.113E+03 -.220E+01   -.986E-01 -.113E+03 0.273E+01   0.952E-03 0.264E+00 -.527E+00   0.284E-03 0.866E-03 -.695E-03
   0.763E-01 -.960E+02 -.513E+01   -.727E-01 0.964E+02 0.457E+01   -.315E-02 -.282E+00 0.553E+00   0.183E-03 -.559E-03 -.108E-03
   -.885E-02 -.609E+02 -.239E+01   0.314E-02 0.608E+02 0.241E+01   0.474E-02 0.258E-01 0.476E-01   -.165E-03 -.125E-02 -.237E-03
   0.428E-01 0.714E+02 -.193E+01   -.502E-01 -.713E+02 0.190E+01   0.831E-02 -.476E-01 -.134E-01   -.530E-04 0.109E-02 0.375E-03
   -.226E-01 -.616E+02 -.195E+00   0.120E-01 0.616E+02 0.175E+00   0.108E-01 0.645E-01 -.276E-01   0.135E-03 -.130E-02 -.598E-04
   0.612E-02 0.706E+02 -.253E+01   -.185E-01 -.705E+02 0.256E+01   0.136E-01 -.663E-01 0.231E-01   0.527E-04 0.122E-02 0.219E-03
   0.724E-02 0.275E+02 0.168E+01   -.779E-02 -.274E+02 -.172E+01   0.262E-02 -.485E-01 0.663E-01   -.309E-04 0.172E-03 -.318E-03
   0.630E-02 -.162E+02 0.171E+01   -.732E-02 0.161E+02 -.167E+01   0.905E-03 0.554E-01 -.680E-01   -.283E-04 -.626E-03 0.206E-04
   0.971E-02 0.274E+02 0.157E+01   -.966E-02 -.273E+02 -.153E+01   0.192E-02 -.490E-01 -.743E-01   -.150E-03 0.477E-03 -.244E-03
   0.583E-02 -.165E+02 0.828E+00   -.560E-02 0.164E+02 -.866E+00   0.416E-03 0.557E-01 0.699E-01   -.119E-03 -.794E-03 0.398E-04
   0.431E+01 -.150E+03 -.369E+02   -.427E+01 0.148E+03 0.382E+02   -.420E-01 0.135E+01 -.133E+01   -.407E-03 -.106E-02 0.618E-03
   0.344E+01 0.165E+03 0.595E+02   -.340E+01 -.163E+03 -.608E+02   -.421E-01 -.131E+01 0.132E+01   -.228E-03 0.663E-03 -.786E-03
   0.334E+01 -.140E+03 0.658E+02   -.336E+01 0.138E+03 -.672E+02   0.174E-01 0.145E+01 0.137E+01   0.192E-03 0.138E-02 0.111E-03
   0.261E+01 0.167E+03 -.474E+02   -.266E+01 -.166E+03 0.487E+02   0.297E-01 -.138E+01 -.134E+01   -.524E-03 -.101E-02 -.726E-03
   0.270E+00 0.109E+03 0.647E+01   -.261E+00 -.109E+03 -.703E+01   -.744E-02 0.245E+00 0.567E+00   -.540E-05 0.122E-02 -.573E-03
   0.450E+00 -.101E+03 0.365E+01   -.429E+00 0.101E+03 -.310E+01   -.158E-01 -.240E+00 -.544E+00   -.712E-04 0.313E-04 0.373E-04
   0.455E+00 0.106E+03 0.191E+01   -.416E+00 -.107E+03 -.136E+01   -.408E-01 0.317E+00 -.535E+00   -.822E-04 0.969E-03 -.467E-03
   0.493E+00 -.103E+03 0.486E+01   -.449E+00 0.103E+03 -.541E+01   -.349E-01 -.290E+00 0.544E+00   -.382E-03 0.234E-03 0.170E-03
   0.426E-01 -.588E+02 0.332E+01   -.506E-01 0.587E+02 -.331E+01   0.772E-02 0.269E-01 0.303E-01   -.353E-04 -.102E-02 -.233E-03
   0.857E-01 0.712E+02 0.224E+01   -.885E-01 -.712E+02 -.225E+01   0.730E-02 0.357E-02 -.409E-01   0.134E-03 0.879E-03 0.325E-03
   0.273E-01 -.572E+02 0.345E+01   -.368E-01 0.571E+02 -.349E+01   0.798E-02 0.677E-01 -.314E-02   -.241E-03 -.135E-02 -.200E-03
   0.530E-01 0.719E+02 0.100E+01   -.615E-01 -.719E+02 -.967E+00   0.138E-01 -.410E-01 0.109E-01   -.510E-03 0.138E-02 -.152E-05
   0.747E-02 0.274E+02 -.809E+00   -.666E-02 -.274E+02 0.765E+00   0.199E-02 -.559E-01 0.720E-01   -.548E-05 0.392E-03 -.345E-04
   0.113E-01 -.143E+02 0.243E+00   -.113E-01 0.142E+02 -.201E+00   0.606E-03 0.553E-01 -.673E-01   -.600E-04 -.221E-03 0.951E-04
   0.291E-02 0.275E+02 -.141E+01   -.649E-02 -.275E+02 0.145E+01   0.481E-02 -.552E-01 -.674E-01   -.144E-04 0.458E-03 0.358E-04
   0.591E-02 -.145E+02 0.118E+01   -.775E-02 0.145E+02 -.122E+01   0.171E-02 0.617E-01 0.726E-01   -.743E-04 -.495E-03 0.675E-04
   0.526E+01 -.134E+03 -.575E+02   -.523E+01 0.133E+03 0.589E+02   -.268E-01 0.136E+01 -.132E+01   -.110E-03 -.497E-03 -.344E-04
   0.387E+01 0.151E+03 0.518E+02   -.385E+01 -.149E+03 -.531E+02   -.149E-01 -.140E+01 0.132E+01   0.168E-04 -.485E-03 0.274E-03
   0.371E+01 -.137E+03 0.384E+02   -.371E+01 0.135E+03 -.397E+02   0.721E-03 0.139E+01 0.133E+01   -.319E-03 0.508E-03 0.104E-05
   0.324E+01 0.151E+03 -.465E+02   -.323E+01 -.149E+03 0.478E+02   -.185E-01 -.142E+01 -.133E+01   0.119E-03 -.670E-03 0.751E-03
   0.390E+00 0.105E+03 -.124E+00   -.378E+00 -.105E+03 -.427E+00   -.119E-01 0.294E+00 0.546E+00   0.479E-04 0.789E-03 0.914E-04
   0.656E+00 -.900E+02 -.105E+01   -.645E+00 0.903E+02 0.162E+01   -.879E-02 -.267E+00 -.568E+00   -.180E-03 -.380E-03 0.625E-03
   0.381E+00 0.106E+03 -.589E+01   -.347E+00 -.107E+03 0.643E+01   -.405E-01 0.305E+00 -.540E+00   -.209E-03 0.925E-03 -.607E-03
   0.626E+00 -.906E+02 0.654E+01   -.580E+00 0.909E+02 -.707E+01   -.450E-01 -.302E+00 0.525E+00   -.124E-03 -.244E-03 0.863E-03
   0.639E-01 -.554E+02 -.169E+01   -.742E-01 0.554E+02 0.170E+01   0.105E-01 0.624E-02 0.487E-01   -.471E-04 -.374E-03 -.156E-03
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 -----------------------------------------------------------------------------------------------
   0.464E+03 -.302E+00 -.132E+01   0.185E-12 -.268E-11 -.284E-12   -.464E+03 0.510E+00 0.142E+01   0.794E-02 -.357E-01 -.167E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002545     -0.002193      0.028891
      0.00000     12.39458      3.05075        -0.000072      0.013746     -0.030071
      1.93346     10.46111      5.78509         0.001459     -0.011614     -0.034311
      1.93346     12.39458      1.68358         0.000532      0.014604      0.029719
      0.03259     18.24312      4.40686         0.005278     -0.001523      0.021958
      0.03395      4.61007      3.06529         0.014615     -0.006568     -0.011352
      1.96200     18.24602      5.80208         0.022697     -0.009755     -0.028205
      1.96288      4.60748      1.66783         0.019930      0.012643      0.022867
      0.01070      6.59036      4.40651        -0.000248      0.002686     -0.020703
     -0.00211     16.26484      3.06129         0.009622      0.005509      0.026095
      1.94571      6.59089      5.79508        -0.005250     -0.014453      0.003927
      1.93358     16.26385      1.67458         0.001122      0.017523     -0.019639
      0.00000     14.32804      4.41792        -0.004155     -0.019559      0.038244
      0.00000      8.52765      3.05075         0.005625      0.035594     -0.042841
      1.93346     14.32804      5.78509        -0.001275     -0.031296     -0.046274
      1.93346      8.52765      1.68358         0.001390      0.044681      0.047594
      0.00000     10.46111      9.88659         0.001754     -0.013208      0.029851
      0.00000     12.39458      8.51942         0.001285      0.013526     -0.028955
      1.93346     10.46111     11.25376         0.002096     -0.016555     -0.027652
      1.93346     12.39458      7.15225        -0.000258      0.015603      0.031470
      0.02831     18.24540      9.87511         0.001532     -0.018867      0.016171
      0.03571      4.61148      8.52800         0.014391      0.004717     -0.009485
      1.95946     18.24155     11.26817         0.014591     -0.005230     -0.013993
      1.96909      4.61067      7.13737         0.005192      0.016371      0.030901
      0.00564      6.58860      9.87378        -0.002210     -0.004642     -0.010626
     -0.00093     16.26459      8.53161         0.007993      0.018549      0.017626
      1.93860      6.58927     11.26552         0.001669     -0.013944      0.005218
      1.93343     16.26406      7.14251         0.005026      0.017781     -0.010206
      0.00000     14.32804      9.88659        -0.004442     -0.035127      0.048497
      0.00000      8.52765      8.51942         0.000741      0.019431     -0.037024
      1.93346     14.32804     11.25376        -0.000452     -0.048371     -0.047166
      1.93346      8.52765      7.15225         0.009382      0.036870      0.039771
      0.00000     10.46111     15.35526         0.001515     -0.014011      0.041118
      0.00000     12.39458     13.98809         0.000120      0.015545     -0.034263
      1.93346     10.46111      0.31642         0.002303     -0.005647     -0.037933
      1.93346     12.39458     12.62092         0.000620      0.011860      0.036568
      0.03259     18.24323     15.34345         0.006426     -0.016676      0.025167
      0.03772      4.60907     13.99858         0.001238      0.003095     -0.009798
      1.96581     18.24244      0.32976         0.001262     -0.018918     -0.031830
      1.96983      4.60857     12.60722         0.006753      0.001843      0.003110
      0.00701      6.58928     15.34263         0.002630     -0.014217      0.003872
      0.00183     16.26377     14.00105         0.001909      0.015639     -0.001181
      1.94026      6.59158      0.32849         0.002922     -0.034790     -0.001002
      1.93487     16.26186     12.61017         0.000402      0.020944     -0.001972
      0.00000     14.32804     15.35526        -0.001313     -0.039505      0.064181
      0.00000      8.52765     13.98809         0.000660      0.033040     -0.046505
      1.93346     14.32804      0.31642         0.000149     -0.023751     -0.048664
      1.93346      8.52765     12.62092         0.001038      0.018838      0.053443
      3.86693     10.46111      4.41792         0.001848     -0.002490      0.030164
      3.86693     12.39458      3.05075        -0.000339      0.013844     -0.030949
      5.80039     10.46111      5.78509         0.001633     -0.011406     -0.035355
      5.80039     12.39458      1.68358         0.000346      0.015226      0.031241
      3.89897     18.24583      4.41503        -0.000023     -0.004332     -0.012834
      3.89943      4.60713      3.05308         0.002689      0.031745      0.005896
      5.83428     18.24789      5.79905        -0.004303     -0.004986     -0.003445
      5.83750      4.60764      1.67357        -0.019128      0.007516     -0.001440
      3.87640      6.58847      4.39836         0.000749     -0.023900      0.013346
      3.86651     16.26613      3.06659         0.004469      0.022290      0.005042
      5.80858      6.59125      5.79356        -0.001835     -0.010037      0.006640
      5.79798     16.26466      1.67155         0.009260      0.015953     -0.006936
      3.86693     14.32804      4.41792        -0.000496     -0.032166      0.046410
      3.86693      8.52765      3.05075         0.004489      0.051618     -0.058319
      5.80039     14.32804      5.78509        -0.002014     -0.025245     -0.045384
      5.80039      8.52765      1.68358         0.004606      0.037723      0.045526
      3.86693     10.46111      9.88659         0.002604     -0.013570      0.028022
      3.86693     12.39458      8.51942         0.000433      0.012641     -0.025833
      5.80039     10.46111     11.25376         0.001034     -0.016841     -0.028559
      5.80039     12.39458      7.15225        -0.000384      0.017497      0.034211
      3.89501     18.23988      9.88293         0.003783     -0.006399     -0.003988
      3.90256      4.61242      8.52669         0.004280      0.002515     -0.000689
      5.83086     18.24335     11.26568         0.004067     -0.008026     -0.005108
      5.83671      4.61471      7.13985        -0.000424     -0.008987      0.004150
      3.87265      6.58935      9.87380        -0.000161     -0.012871     -0.005570
      3.86715     16.26365      8.53397         0.001073      0.022173      0.002932
      5.80686      6.58826     11.26700        -0.006510     -0.006838      0.000233
      5.80021     16.26684      7.14026         0.000782      0.001851      0.002553
      3.86693     14.32804      9.88659        -0.000054     -0.050834      0.052117
      3.86693      8.52765      8.51942         0.002227      0.029323     -0.034402
      5.80039     14.32804     11.25376         0.001272     -0.041253     -0.044996
      5.80039      8.52765      7.15225         0.001234      0.035991      0.036542
      3.86693     10.46111     15.35526         0.000891     -0.013437      0.037920
      3.86693     12.39458     13.98809        -0.000026      0.015622     -0.031724
      5.80039     10.46111      0.31642         0.002793     -0.006438     -0.039287
      5.80039     12.39458     12.62092         0.000219      0.013837      0.038660
      3.89832     18.24119     15.34537         0.001926      0.000116      0.004794
      3.90279      4.61183     13.99677         0.003451      0.000983     -0.010147
      5.83315     18.24190      0.32544         0.008138      0.000575     -0.003343
      5.83827      4.60874     12.61064        -0.000934      0.010531      0.003178
      3.87602      6.58954     15.34369        -0.007143     -0.010688      0.001782
      3.86970     16.26375     14.00072         0.000435      0.012567     -0.001782
      5.80934      6.58809      0.33191        -0.006939     -0.005995     -0.012505
      5.80367     16.26481     12.60794        -0.007878      0.007370      0.009801
      3.86693     14.32804     15.35526         0.001371     -0.044407      0.056754
      3.86693      8.52765     13.98809         0.007054      0.032814     -0.039773
      5.80039     14.32804      0.31642        -0.005884     -0.031336     -0.054076
      5.80039      8.52765     12.62092         0.002507      0.022969      0.051185
      7.38971     24.91784      8.59785        -0.048586      0.031736     -0.016969
      0.11812      3.31231      4.14912        -0.010370     -0.020104     -0.016389
      2.04980      3.30727      0.58791         0.014993     -0.010401      0.028658
      0.11801      3.30779      9.60454         0.027185     -0.003044     -0.018703
      2.05143      3.31038      6.05816        -0.006837     -0.020151     -0.002238
      0.12256      3.30548     15.07660        -0.004530     -0.003404     -0.022433
      2.05452      3.30713     11.52725         0.008210      0.000539      0.021912
      3.98725      3.31013      4.13661        -0.015503     -0.019709      0.015981
      5.92065      3.30735      0.59253         0.028309     -0.009672      0.027220
      3.99133      3.31082      9.60604         0.010438     -0.003572     -0.015766
      5.92041      3.30992      6.06274        -0.021409      0.008577     -0.009680
      3.98416      3.31023     15.07579         0.001189     -0.012799     -0.003179
      5.92176      3.30987     11.52827         0.016577      0.001900      0.017801
      0.12007     19.54438      3.32803         0.014005      0.015940      0.022533
      2.04449     19.54683      6.88073         0.003707      0.010626     -0.006048
      0.11040     19.55024      8.79996         0.002664      0.003944      0.012458
      2.04906     19.54046     12.35015         0.005205      0.008452     -0.021365
      0.11655     19.54730     14.26722         0.010711      0.005651      0.008341
      2.05196     19.54386      1.40741         0.013399      0.019514     -0.013558
      3.98858     19.54381      3.33114        -0.009376      0.001386      0.011273
      5.91821     19.55109      6.87893        -0.020056     -0.001422      0.002231
      3.98430     19.54188      8.80406        -0.016711      0.010529     -0.010861
      5.91524     19.54731     12.34277         0.008425     -0.000809     -0.009957
      3.98208     19.54167     14.26489         0.007619      0.008848      0.005651
      5.92112     19.54446      1.40368        -0.007601     -0.000563     -0.010363
      7.09304      3.23252      4.79986         0.002788      0.015026     -0.005130
      1.29431      3.22694     -0.06522        -0.024701      0.010386     -0.015475
      7.09825      3.23324     10.25992        -0.024991      0.001417      0.013403
      1.28851      3.22927      5.41205         0.026485      0.013189     -0.005931
      7.09892      3.22511     15.72720        -0.017109      0.011490      0.004784
      1.29783      3.22932     10.87551        -0.008585      0.004313     -0.008685
      3.22917      3.23503      4.78815        -0.000523     -0.006548      0.000545
      5.16123      3.23067     -0.05513        -0.023786     -0.000216     -0.032216
      3.23550      3.23115     10.25840        -0.019927      0.001418      0.007372
      5.16500      3.23658      5.40782        -0.003369     -0.003143      0.008880
      3.22459      3.23258     15.72480         0.004538      0.003530      0.007765
      5.16826      3.24036     10.87148        -0.025607     -0.009532     -0.009017
      7.09824     19.62451      2.67627        -0.028778     -0.009271     -0.019374
      1.28548     19.62994      7.52971         0.008567     -0.007896      0.005105
      7.09125     19.62327      8.14209        -0.009818     -0.004317      0.003566
      1.29396     19.62073     13.00393        -0.018362     -0.007292      0.003344
      7.09589     19.62500     13.61327        -0.026782     -0.004554     -0.010724
      1.29408     19.62448      2.05723        -0.008834     -0.008696      0.019370
      3.23155     19.62023      2.67957        -0.008695      0.001300     -0.004977
      5.16367     19.62249      7.53580        -0.005797     -0.008077     -0.019261
      3.22438     19.62414      8.15616         0.006356     -0.001332     -0.003376
      5.16003     19.61867     12.99748        -0.013382      0.006894      0.010319
      3.22614     19.61770     13.61096        -0.008236     -0.007604     -0.001375
      5.16585     19.61875      2.05738        -0.013752      0.004026      0.009667
      6.92425     26.98824     10.47460        -0.002169     -0.005081     -0.020330
      5.41525     26.29164     11.13167         0.013750      0.001160     -0.015596
      6.96245     26.03543     11.98374        -0.026310      0.027711     -0.039279
      6.79769     23.63298     11.90029        -0.037346     -0.022928     -0.054070
      5.23589     23.64390     11.03444         0.020131     -0.004216     -0.013412
      6.64483     22.80100     10.32821        -0.000343     -0.001561     -0.020128
      6.57745     27.13802      7.02771         0.016047      0.030023      0.029736
      6.26099     26.31726      5.47561         0.001450      0.022688      0.000111
      4.95072     26.49144      6.67216        -0.018254      0.007723      0.012352
      4.77431     23.83216      6.57423        -0.007161     -0.008693      0.008342
      6.10015     23.92317      5.38504        -0.003000     -0.022947     -0.001379
      6.30176     22.95338      6.86788         0.008776     -0.042374      0.024625
      0.50709     26.14619      8.56620         0.024579     -0.020354     -0.006431
      0.33065     23.59105      8.47240         0.031714     -0.001591     -0.008666
      6.75802     24.90305     10.21477         0.037763     -0.010759     -0.098278
      6.44813     25.03764      7.14364         0.022860     -0.000512      0.022280
      6.49810     26.10891     10.97947        -0.013381     -0.008693      0.042019
      6.33475     23.69182     10.89379        -0.010230      0.017162      0.052217
      6.03638     26.30437      6.55932         0.001380     -0.106795      0.042191
      5.87593     23.88404      6.46825        -0.007540      0.100507      0.041304
 -----------------------------------------------------------------------------------
    total drift:                                0.030933      0.172575      0.089981


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7832242439 eV

  energy  without entropy=     -902.8733470868  energy(sigma->0) =     -902.81326519
 
 d Force = 0.7149202E-03[ 0.380E-05, 0.143E-02]  d Energy = 0.7286082E-03-0.137E-04
 d Force = 0.6319809E+01[ 0.633E+01, 0.631E+01]  d Ewald  = 0.6319807E+01 0.158E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  136(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.6332047E-03  (-0.3994125E-01)
 number of electron     595.9999758 magnetization 
 augmentation part       -4.7220484 magnetization 

  free energy =  -0.902783856214E+03  energy without entropy=  -0.902874606915E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  136(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.8518250E-03  (-0.9897745E-03)
 number of electron     595.9999758 magnetization 
 augmentation part       -4.7223401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9894
  0.9894

  free energy =  -0.902784708039E+03  energy without entropy=  -0.902874813968E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  136(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.3704298E-04  (-0.2142613E-04)
 number of electron     595.9999758 magnetization 
 augmentation part       -4.7223707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5721
  1.0273  2.1169

  free energy =  -0.902784670996E+03  energy without entropy=  -0.902875076402E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  136(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3471076E-05  (-0.1721810E-04)
 number of electron     595.9999758 magnetization 
 augmentation part       -4.7231738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2904
  2.3029  1.0061  0.5620

  free energy =  -0.902784674467E+03  energy without entropy=  -0.902873889423E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  136(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2238172E-05  (-0.8645204E-05)
 number of electron     595.9999758 magnetization 
 augmentation part       -4.7231738 magnetization 

  free energy =  -0.902784672229E+03  energy without entropy=  -0.902875501240E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6421       2 -87.6420       3 -87.6417       4 -87.6417       5 -88.0246
       6 -88.0279       7 -88.0196       8 -88.0257       9 -87.6273      10 -87.6282
      11 -87.6268      12 -87.6268      13 -87.6503      14 -87.6506      15 -87.6506
      16 -87.6512      17 -87.6435      18 -87.6426      19 -87.6427      20 -87.6416
      21 -88.0222      22 -88.0209      23 -88.0201      24 -88.0197      25 -87.6264
      26 -87.6259      27 -87.6269      28 -87.6250      29 -87.6508      30 -87.6530
      31 -87.6496      32 -87.6518      33 -87.6424      34 -87.6433      35 -87.6415
      36 -87.6420      37 -88.0220      38 -88.0279      39 -88.0182      40 -88.0240
      41 -87.6286      42 -87.6246      43 -87.6282      44 -87.6240      45 -87.6517
      46 -87.6512      47 -87.6518      48 -87.6523      49 -87.6424      50 -87.6419
      51 -87.6422      52 -87.6420      53 -88.0209      54 -88.0189      55 -88.0269
      56 -88.0221      57 -87.6268      58 -87.6282      59 -87.6280      60 -87.6278
      61 -87.6484      62 -87.6488      63 -87.6516      64 -87.6515      65 -87.6416
      66 -87.6413      67 -87.6422      68 -87.6423      69 -88.0143      70 -88.0198
      71 -88.0159      72 -88.0193      73 -87.6267      74 -87.6238      75 -87.6277
      76 -87.6290      77 -87.6483      78 -87.6503      79 -87.6502      80 -87.6525
      81 -87.6413      82 -87.6415      83 -87.6423      84 -87.6422      85 -88.0154
      86 -88.0196      87 -88.0169      88 -88.0222      89 -87.6285      90 -87.6250
      91 -87.6284      92 -87.6250      93 -87.6493      94 -87.6506      95 -87.6512
      96 -87.6505      97 -86.2269      98 -74.8179      99 -74.8195     100 -74.8217
     101 -74.8121     102 -74.8311     103 -74.8239     104 -74.8212     105 -74.8245
     106 -74.8250     107 -74.8237     108 -74.8132     109 -74.8227     110 -74.8242
     111 -74.8079     112 -74.8152     113 -74.8184     114 -74.8306     115 -74.8202
     116 -74.8200     117 -74.8320     118 -74.8175     119 -74.8201     120 -74.8113
     121 -74.8196     122 -38.2037     123 -38.2041     124 -38.2112     125 -38.1920
     126 -38.2209     127 -38.2178     128 -38.2048     129 -38.2198     130 -38.2159
     131 -38.2129     132 -38.2053     133 -38.2097     134 -38.2232     135 -38.1987
     136 -38.2011     137 -38.2037     138 -38.2196     139 -38.2135     140 -38.2111
     141 -38.2093     142 -38.2046     143 -38.2045     144 -38.1921     145 -38.2146
     146 -34.9846     147 -34.6908     148 -34.7489     149 -34.7410     150 -34.6795
     151 -34.9715     152 -34.9766     153 -34.7579     154 -34.6877     155 -34.6783
     156 -34.7512     157 -34.9667     158 -33.4427     159 -33.4522     160 -66.0441
     161 -66.0317     162 -52.1151     163 -52.1078     164 -52.0999     165 -52.0933
 
 
 
 E-fermi :   2.2535     XC(G=0):  -6.8069     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5065      2.00000
      2     -19.5031      2.00000
      3     -19.4777      2.00000
      4     -19.4759      2.00000
      5     -19.4748      2.00000
      6     -19.4714      2.00000
      7     -19.0200      2.00000
      8     -19.0189      2.00000
      9     -19.0187      2.00000
     10     -19.0187      2.00000
     11     -19.0165      2.00000
     12     -19.0163      2.00000
     13     -19.0157      2.00000
     14     -19.0149      2.00000
     15     -19.0132      2.00000
     16     -19.0123      2.00000
     17     -19.0115      2.00000
     18     -19.0092      2.00000
     19     -18.6064      2.00000
     20     -18.6058      2.00000
     21     -18.6018      2.00000
     22     -18.5994      2.00000
     23     -18.5631      2.00000
     24     -18.5614      2.00000
     25     -15.4204      2.00000
     26     -15.1988      2.00000
     27     -10.5069      2.00000
     28     -10.4534      2.00000
     29     -10.2398      2.00000
     30      -9.9079      2.00000
     31      -9.7702      2.00000
     32      -9.7697      2.00000
     33      -9.4582      2.00000
     34      -9.4575      2.00000
     35      -9.4416      2.00000
     36      -9.0365      2.00000
     37      -9.0362      2.00000
     38      -8.9266      2.00000
     39      -8.7489      2.00000
     40      -8.6172      2.00000
     41      -8.6164      2.00000
     42      -8.3997      2.00000
     43      -8.3994      2.00000
     44      -8.3563      2.00000
     45      -8.2866      2.00000
     46      -8.2850      2.00000
     47      -8.2631      2.00000
     48      -8.2624      2.00000
     49      -8.1242      2.00000
     50      -8.1239      2.00000
     51      -8.1236      2.00000
     52      -8.1223      2.00000
     53      -8.1152      2.00000
     54      -8.1106      2.00000
     55      -8.1100      2.00000
     56      -8.0442      2.00000
     57      -8.0430      2.00000
     58      -8.0259      2.00000
     59      -8.0251      2.00000
     60      -8.0249      2.00000
     61      -8.0230      2.00000
     62      -8.0225      2.00000
     63      -8.0218      2.00000
     64      -7.8142      2.00000
     65      -7.8135      2.00000
     66      -7.8133      2.00000
     67      -7.8120      2.00000
     68      -7.7885      2.00000
     69      -7.7870      2.00000
     70      -7.6846      2.00000
     71      -7.4366      2.00000
     72      -7.4353      2.00000
     73      -7.3999      2.00000
     74      -7.3997      2.00000
     75      -7.3993      2.00000
     76      -7.3973      2.00000
     77      -7.2020      2.00000
     78      -7.2001      2.00000
     79      -7.1923      2.00000
     80      -7.1898      2.00000
     81      -6.9984      2.00000
     82      -6.9937      2.00000
     83      -6.9754      2.00000
     84      -6.8825      2.00000
     85      -6.8821      2.00000
     86      -6.7787      2.00000
     87      -6.7785      2.00000
     88      -6.7784      2.00000
     89      -6.7770      2.00000
     90      -6.4466      2.00000
     91      -6.1839      2.00000
     92      -6.1827      2.00000
     93      -6.1544      2.00000
     94      -6.1531      2.00000
     95      -6.1281      2.00000
     96      -6.0915      2.00000
     97      -6.0900      2.00000
     98      -6.0476      2.00000
     99      -6.0471      2.00000
    100      -6.0463      2.00000
    101      -6.0458      2.00000
    102      -6.0387      2.00000
    103      -5.6866      2.00000
    104      -5.4736      2.00000
    105      -5.4726      2.00000
    106      -5.4310      2.00000
    107      -5.4243      2.00000
    108      -5.3840      2.00000
    109      -5.3836      2.00000
    110      -5.3827      2.00000
    111      -5.3825      2.00000
    112      -5.1187      2.00000
    113      -5.1186      2.00000
    114      -5.1185      2.00000
    115      -5.1184      2.00000
    116      -5.0795      2.00000
    117      -5.0123      2.00000
    118      -5.0118      2.00000
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    317       3.6668     -0.00000
    318       3.6675     -0.00000
    319       3.6697     -0.00000
    320       3.6708     -0.00000
    321       3.6984     -0.00000
    322       3.7012     -0.00000
    323       3.7044     -0.00000
    324       3.7047     -0.00000
    325       3.7803     -0.00000
    326       3.7822     -0.00000
    327       3.7844     -0.00000
    328       3.7848     -0.00000
    329       4.0664     -0.00000
    330       4.0681     -0.00000
    331       4.0688     -0.00000
    332       4.0712     -0.00000
    333       4.1153     -0.00000
    334       4.1169     -0.00000
    335       4.2092     -0.00000
    336       4.2108     -0.00000
    337       4.2237     -0.00000
    338       4.2249     -0.00000
    339       4.4001     -0.00000
    340       4.4008     -0.00000
    341       4.4025     -0.00000
    342       4.4039     -0.00000
    343       4.4978     -0.00000
    344       4.4990     -0.00000
    345       4.4996     -0.00000
    346       4.5000     -0.00000
    347       4.5009     -0.00000
    348       4.5012     -0.00000
    349       4.5511     -0.00000
    350       4.5522     -0.00000
    351       4.5534     -0.00000
    352       4.5536     -0.00000
    353       4.5925     -0.00000
    354       4.5983     -0.00000
    355       4.8272     -0.00000
    356       4.8299     -0.00000
    357       4.8309     -0.00000
    358       4.8319     -0.00000
    359       4.9574     -0.00000
    360       4.9614     -0.00000
    361       4.9994     -0.00000
    362       4.9996     -0.00000
    363       5.0001     -0.00000
    364       5.0003     -0.00000
    365       5.0049     -0.00000
    366       5.0068     -0.00000
    367       5.1320     -0.00000
    368       5.1333     -0.00000
    369       5.1346     -0.00000
    370       5.1355     -0.00000
    371       5.1539     -0.00000
    372       5.1592     -0.00000
    373       5.3186     -0.00000
    374       5.3259     -0.00000
    375       5.3621     -0.00000
    376       5.3644     -0.00000
    377       5.3659     -0.00000
    378       5.3666     -0.00000
    379       5.4197     -0.00000
    380       5.4209     -0.00000
    381       5.4223     -0.00000
    382       5.4241     -0.00000
    383       5.6525     -0.00000
    384       5.6531     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.862  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23651.15577-33712.26538 24028.24887    51.17644   -53.86345   101.51454
  Hartree 30514.76350-24546.03893 29788.75888    32.32187   -49.36641    72.23063
  E(xc)   -2173.81727 -2177.13668 -2170.81503     0.06662     0.00663     0.06859
  Local  -61589.82902 50750.96110-61154.84688   -81.17384   103.42591  -171.64989
  n-local  2964.82819  2971.70409  2982.00974     0.55586     0.11116     0.79333
  augment  -398.21477  -385.39092  -397.62098    -0.10451     0.00975    -0.09103
  Kinetic  6763.30178  6814.87022  6610.86524    -2.66724    -0.52507    -2.94567
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.4608011    -20.9454844    -51.0491410      0.1752009     -0.2014785     -0.0795010
  in kB       -2.4222277     -9.2907126    -22.6436825      0.0777132     -0.0893691     -0.0352640
  external PRESSURE =     -11.4522076 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.350E-02 0.275E+02 0.169E+01   0.372E-02 -.274E+02 -.173E+01   0.254E-02 -.444E-01 0.691E-01   -.127E-05 0.256E-02 0.948E-05
   -.810E-02 -.161E+02 0.171E+01   0.721E-02 0.161E+02 -.167E+01   0.103E-02 0.569E-01 -.691E-01   -.739E-05 -.348E-02 -.424E-03
   -.481E-02 0.274E+02 0.157E+01   0.267E-02 -.273E+02 -.153E+01   0.363E-02 -.541E-01 -.755E-01   0.229E-03 0.241E-02 -.374E-03
   -.425E-02 -.165E+02 0.819E+00   0.402E-02 0.165E+02 -.861E+00   0.694E-03 0.569E-01 0.716E-01   0.151E-03 -.344E-02 0.609E-04
   0.177E+01 -.148E+03 -.363E+02   -.174E+01 0.147E+03 0.376E+02   -.280E-01 0.137E+01 -.128E+01   0.674E-03 -.741E-02 -.136E-02
   0.235E+01 0.164E+03 0.596E+02   -.236E+01 -.163E+03 -.610E+02   0.179E-01 -.142E+01 0.130E+01   0.117E-02 0.330E-02 0.195E-02
   0.190E+01 -.143E+03 0.654E+02   -.189E+01 0.141E+03 -.666E+02   0.144E-01 0.137E+01 0.127E+01   0.596E-03 -.706E-02 0.542E-03
   0.299E+01 0.167E+03 -.478E+02   -.294E+01 -.166E+03 0.491E+02   -.215E-01 -.138E+01 -.129E+01   0.665E-03 0.563E-02 -.132E-02
   0.535E-01 0.109E+03 0.655E+01   -.413E-01 -.109E+03 -.708E+01   -.126E-01 0.296E+00 0.499E+00   0.202E-03 0.880E-02 0.324E-03
   0.222E+00 -.101E+03 0.372E+01   -.187E+00 0.101E+03 -.319E+01   -.243E-01 -.286E+00 -.504E+00   0.143E-03 -.877E-02 -.692E-03
   -.406E-01 0.107E+03 0.177E+01   0.423E-01 -.107E+03 -.123E+01   -.526E-02 0.313E+00 -.530E+00   0.339E-03 0.882E-02 -.522E-03
   0.209E+00 -.103E+03 0.482E+01   -.192E+00 0.103E+03 -.537E+01   -.157E-01 -.312E+00 0.530E+00   0.391E-03 -.840E-02 -.216E-03
   -.683E-01 -.588E+02 0.337E+01   0.543E-01 0.588E+02 -.334E+01   0.989E-02 0.654E-01 0.111E-01   0.135E-04 -.815E-02 -.306E-04
   0.571E-01 0.714E+02 0.221E+01   -.594E-01 -.713E+02 -.224E+01   0.836E-02 -.470E-01 -.143E-01   -.545E-04 0.752E-02 -.488E-03
   -.245E-01 -.573E+02 0.349E+01   0.179E-01 0.572E+02 -.351E+01   0.504E-02 0.616E-01 -.169E-01   0.309E-03 -.813E-02 -.376E-03
   0.435E-01 0.720E+02 0.933E+00   -.552E-01 -.719E+02 -.904E+00   0.129E-01 -.464E-01 0.156E-01   0.489E-03 0.727E-02 -.587E-05
   -.620E-02 0.274E+02 -.797E+00   0.452E-02 -.274E+02 0.761E+00   0.377E-02 -.602E-01 0.660E-01   -.849E-05 0.245E-02 0.289E-03
   -.104E-01 -.142E+02 0.242E+00   0.112E-01 0.142E+02 -.207E+00   0.598E-03 0.576E-01 -.638E-01   0.513E-05 -.319E-02 0.244E-04
   -.198E-02 0.275E+02 -.140E+01   0.238E-02 -.275E+02 0.144E+01   0.182E-02 -.614E-01 -.670E-01   0.571E-04 0.246E-02 0.301E-04
   -.634E-02 -.145E+02 0.118E+01   0.531E-02 0.145E+02 -.123E+01   0.745E-03 0.592E-01 0.745E-01   0.137E-03 -.336E-02 0.211E-03
   0.318E+00 -.132E+03 -.577E+02   -.342E+00 0.131E+03 0.590E+02   0.214E-01 0.137E+01 -.130E+01   0.464E-03 -.104E-01 -.534E-04
   0.177E+01 0.150E+03 0.517E+02   -.178E+01 -.148E+03 -.530E+02   0.223E-01 -.137E+01 0.129E+01   0.183E-03 0.879E-02 -.197E-03
   0.220E+01 -.141E+03 0.397E+02   -.215E+01 0.139E+03 -.410E+02   -.284E-01 0.140E+01 0.129E+01   0.322E-03 -.101E-01 0.419E-03
   0.222E+01 0.152E+03 -.471E+02   -.221E+01 -.151E+03 0.484E+02   -.117E-01 -.136E+01 -.127E+01   0.328E-04 0.821E-02 -.404E-03
   0.116E+00 0.105E+03 -.394E-01   -.873E-01 -.105E+03 -.491E+00   -.319E-01 0.308E+00 0.516E+00   0.112E-03 0.903E-02 0.250E-03
   -.115E+00 -.894E+02 -.126E+01   0.141E+00 0.897E+02 0.178E+01   -.186E-01 -.269E+00 -.507E+00   0.183E-03 -.977E-02 0.557E-03
   0.177E+00 0.107E+03 -.586E+01   -.158E+00 -.107E+03 0.638E+01   -.183E-01 0.302E+00 -.514E+00   0.278E-03 0.888E-02 -.123E-04
   0.438E-01 -.913E+02 0.640E+01   -.264E-01 0.916E+02 -.694E+01   -.132E-01 -.303E+00 0.521E+00   0.384E-03 -.920E-02 0.654E-03
   -.908E-01 -.554E+02 -.164E+01   0.736E-01 0.554E+02 0.166E+01   0.129E-01 0.398E-01 0.253E-01   0.394E-04 -.758E-02 0.326E-03
   -.620E-02 0.689E+02 0.237E+00   -.698E-02 -.688E+02 -.265E+00   0.139E-01 -.618E-01 -.724E-02   0.193E-04 0.722E-02 0.378E-04
   -.120E-01 -.565E+02 -.263E+01   0.521E-02 0.565E+02 0.262E+01   0.652E-02 0.232E-01 -.359E-01   0.125E-03 -.763E-02 -.109E-03
   0.775E-01 0.692E+02 0.107E+01   -.717E-01 -.691E+02 -.105E+01   0.350E-02 -.567E-01 0.137E-01   0.205E-03 0.724E-02 0.104E-03
   0.278E-02 0.278E+02 -.984E+00   -.401E-02 -.277E+02 0.949E+00   0.294E-02 -.571E-01 0.759E-01   -.484E-04 0.228E-02 0.193E-03
   -.404E-02 -.158E+02 -.187E+01   0.305E-02 0.158E+02 0.190E+01   0.137E-02 0.640E-01 -.688E-01   -.532E-04 -.322E-02 -.421E-04
   0.275E-03 0.277E+02 -.734E-01   0.333E-03 -.277E+02 0.114E+00   0.191E-02 -.483E-01 -.777E-01   0.111E-03 0.237E-02 -.291E-03
   -.409E-02 -.152E+02 -.209E+01   0.549E-02 0.152E+02 0.205E+01   -.640E-03 0.517E-01 0.793E-01   0.229E-04 -.316E-02 0.312E-03
   0.225E+01 -.159E+03 -.603E+02   -.226E+01 0.158E+03 0.616E+02   0.768E-02 0.138E+01 -.131E+01   -.954E-05 -.898E-02 0.121E-02
   0.260E+01 0.163E+03 0.435E+02   -.260E+01 -.162E+03 -.448E+02   -.396E-02 -.139E+01 0.134E+01   0.107E-03 0.778E-02 0.593E-03
   0.270E+01 -.162E+03 0.504E+02   -.267E+01 0.161E+03 -.517E+02   -.263E-01 0.136E+01 0.126E+01   0.146E-03 -.853E-02 -.215E-03
   0.254E+01 0.159E+03 -.604E+02   -.252E+01 -.158E+03 0.617E+02   -.141E-01 -.141E+01 -.132E+01   0.206E-03 0.744E-02 0.530E-03
   0.301E+00 0.112E+03 -.181E+00   -.266E+00 -.112E+03 -.330E+00   -.310E-01 0.273E+00 0.509E+00   -.128E-03 0.863E-02 0.173E-03
   0.180E+00 -.995E+02 -.868E+01   -.148E+00 0.998E+02 0.921E+01   -.266E-01 -.283E+00 -.524E+00   -.267E-03 -.933E-02 0.102E-03
   0.120E+00 0.113E+03 -.224E+01   -.117E+00 -.113E+03 0.277E+01   -.243E-02 0.267E+00 -.516E+00   0.435E-03 0.833E-02 -.796E-03
   0.981E-01 -.960E+02 -.514E+01   -.936E-01 0.963E+02 0.458E+01   -.700E-02 -.285E+00 0.548E+00   0.274E-03 -.959E-02 0.318E-03
   -.163E-01 -.609E+02 -.239E+01   0.945E-02 0.608E+02 0.241E+01   0.551E-02 0.326E-01 0.441E-01   -.105E-03 -.777E-02 -.650E-04
   0.419E-01 0.714E+02 -.194E+01   -.494E-01 -.713E+02 0.190E+01   0.840E-02 -.506E-01 -.127E-01   -.315E-04 0.698E-02 0.366E-03
   -.179E-01 -.616E+02 -.220E+00   0.775E-02 0.615E+02 0.197E+00   0.104E-01 0.713E-01 -.228E-01   0.123E-03 -.773E-02 -.323E-03
   0.119E-01 0.706E+02 -.252E+01   -.245E-01 -.705E+02 0.255E+01   0.138E-01 -.725E-01 0.196E-01   0.981E-04 0.709E-02 0.495E-03
   0.721E-02 0.275E+02 0.168E+01   -.779E-02 -.274E+02 -.172E+01   0.263E-02 -.478E-01 0.675E-01   0.138E-04 0.220E-02 -.214E-03
   0.605E-02 -.161E+02 0.171E+01   -.699E-02 0.161E+02 -.167E+01   0.762E-03 0.554E-01 -.690E-01   0.619E-05 -.342E-02 -.254E-03
   0.695E-02 0.274E+02 0.157E+01   -.714E-02 -.273E+02 -.153E+01   0.220E-02 -.495E-01 -.748E-01   -.218E-03 0.246E-02 -.420E-03
   0.384E-02 -.165E+02 0.823E+00   -.387E-02 0.164E+02 -.862E+00   0.568E-03 0.560E-01 0.705E-01   -.151E-03 -.351E-02 0.469E-04
   0.429E+01 -.150E+03 -.369E+02   -.425E+01 0.148E+03 0.382E+02   -.398E-01 0.135E+01 -.132E+01   -.817E-03 -.114E-01 0.467E-03
   0.341E+01 0.164E+03 0.595E+02   -.337E+01 -.163E+03 -.608E+02   -.367E-01 -.132E+01 0.132E+01   -.904E-03 0.105E-01 -.195E-02
   0.331E+01 -.140E+03 0.658E+02   -.333E+01 0.138E+03 -.672E+02   0.120E-01 0.145E+01 0.138E+01   -.202E-03 -.834E-02 0.577E-04
   0.258E+01 0.167E+03 -.473E+02   -.263E+01 -.166E+03 0.487E+02   0.268E-01 -.138E+01 -.133E+01   -.447E-03 0.827E-02 -.594E-03
   0.267E+00 0.109E+03 0.645E+01   -.259E+00 -.109E+03 -.700E+01   -.110E-01 0.248E+00 0.572E+00   -.101E-03 0.895E-02 -.745E-03
   0.453E+00 -.101E+03 0.368E+01   -.432E+00 0.101E+03 -.312E+01   -.161E-01 -.257E+00 -.549E+00   -.117E-03 -.855E-02 -.234E-03
   0.433E+00 0.106E+03 0.188E+01   -.393E+00 -.107E+03 -.134E+01   -.416E-01 0.319E+00 -.529E+00   -.372E-03 0.893E-02 -.542E-03
   0.472E+00 -.103E+03 0.486E+01   -.428E+00 0.103E+03 -.542E+01   -.347E-01 -.304E+00 0.544E+00   -.441E-03 -.840E-02 -.231E-03
   0.413E-01 -.588E+02 0.334E+01   -.494E-01 0.587E+02 -.332E+01   0.771E-02 0.321E-01 0.267E-01   -.250E-04 -.777E-02 -.247E-03
   0.937E-01 0.712E+02 0.224E+01   -.950E-01 -.712E+02 -.226E+01   0.664E-02 0.475E-02 -.430E-01   0.139E-03 0.683E-02 -.874E-04
   0.212E-01 -.572E+02 0.344E+01   -.308E-01 0.571E+02 -.348E+01   0.817E-02 0.758E-01 0.216E-02   -.305E-03 -.817E-02 -.379E-03
   0.418E-01 0.720E+02 0.101E+01   -.513E-01 -.719E+02 -.970E+00   0.147E-01 -.499E-01 0.594E-02   -.528E-03 0.716E-02 -.120E-03
   0.747E-02 0.274E+02 -.806E+00   -.665E-02 -.274E+02 0.762E+00   0.204E-02 -.556E-01 0.724E-01   0.121E-04 0.238E-02 0.250E-03
   0.109E-01 -.142E+02 0.253E+00   -.109E-01 0.142E+02 -.210E+00   0.577E-03 0.555E-01 -.681E-01   -.921E-05 -.310E-02 0.156E-04
   0.124E-02 0.275E+02 -.140E+01   -.473E-02 -.275E+02 0.145E+01   0.479E-02 -.552E-01 -.682E-01   -.663E-04 0.248E-02 0.450E-04
   0.406E-02 -.145E+02 0.119E+01   -.592E-02 0.145E+02 -.123E+01   0.181E-02 0.615E-01 0.730E-01   -.136E-03 -.335E-02 0.215E-03
   0.524E+01 -.134E+03 -.576E+02   -.521E+01 0.133E+03 0.589E+02   -.280E-01 0.136E+01 -.132E+01   -.464E-03 -.114E-01 0.336E-03
   0.386E+01 0.151E+03 0.519E+02   -.384E+01 -.149E+03 -.532E+02   -.149E-01 -.139E+01 0.131E+01   -.985E-04 0.929E-02 -.207E-03
   0.369E+01 -.137E+03 0.384E+02   -.369E+01 0.135E+03 -.397E+02   0.294E-02 0.138E+01 0.133E+01   -.321E-03 -.104E-01 0.648E-03
   0.318E+01 0.151E+03 -.464E+02   -.317E+01 -.149E+03 0.478E+02   -.216E-01 -.141E+01 -.134E+01   -.719E-04 0.793E-02 -.481E-03
   0.394E+00 0.105E+03 -.105E+00   -.380E+00 -.105E+03 -.446E+00   -.150E-01 0.295E+00 0.540E+00   -.203E-04 0.910E-02 0.307E-03
   0.652E+00 -.899E+02 -.103E+01   -.642E+00 0.902E+02 0.160E+01   -.744E-02 -.272E+00 -.572E+00   -.191E-03 -.956E-02 0.516E-03
   0.362E+00 0.106E+03 -.592E+01   -.328E+00 -.107E+03 0.646E+01   -.387E-01 0.302E+00 -.530E+00   -.358E-03 0.908E-02 -.146E-03
   0.612E+00 -.906E+02 0.658E+01   -.566E+00 0.909E+02 -.710E+01   -.440E-01 -.309E+00 0.519E+00   -.328E-03 -.954E-02 0.605E-03
   0.611E-01 -.554E+02 -.169E+01   -.717E-01 0.553E+02 0.169E+01   0.108E-01 0.471E-02 0.499E-01   -.401E-04 -.747E-02 0.234E-03
   0.541E-01 0.689E+02 0.258E+00   -.680E-01 -.688E+02 -.281E+00   0.164E-01 -.495E-01 -.110E-01   -.448E-04 0.701E-02 0.167E-03
   0.472E-01 -.564E+02 -.272E+01   -.507E-01 0.563E+02 0.270E+01   0.480E-02 0.398E-01 -.170E-01   -.144E-03 -.767E-02 0.724E-04
   0.863E-01 0.691E+02 0.109E+01   -.899E-01 -.691E+02 -.106E+01   0.610E-02 -.642E-01 0.535E-02   -.143E-03 0.732E-02 0.184E-03
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.274E+00 -.128E+01   -.199E-12 -.316E-11 -.213E-12   -.465E+03 0.533E+00 0.137E+01   0.168E-02 -.996E-01 0.186E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002519     -0.002207      0.029193
      0.00000     12.39458      3.05075        -0.000109      0.014069     -0.030457
      1.93346     10.46111      5.78509         0.001489     -0.011641     -0.034067
      1.93346     12.39458      1.68358         0.000393      0.014787      0.029578
      0.03291     18.24345      4.40725         0.003813     -0.002271      0.022071
      0.03444      4.60956      3.06500         0.012278     -0.008435     -0.013778
      1.96223     18.24655      5.80180         0.021969     -0.013867     -0.020526
      1.96334      4.60708      1.66791         0.022715      0.017247      0.024749
      0.01097      6.58978      4.40672        -0.000420      0.003751     -0.024164
     -0.00225     16.26562      3.06149         0.010524     -0.000637      0.024536
      1.94599      6.59051      5.79491        -0.003481     -0.012239      0.008009
      1.93346     16.26453      1.67450         0.000975      0.011083     -0.018933
      0.00000     14.32804      4.41792        -0.004307     -0.016029      0.036647
      0.00000      8.52765      3.05075         0.005822      0.031160     -0.041344
      1.93346     14.32804      5.78509        -0.001403     -0.026126     -0.042902
      1.93346      8.52765      1.68358         0.001467      0.039488      0.044312
      0.00000     10.46111      9.88659         0.001846     -0.013149      0.029889
      0.00000     12.39458      8.51942         0.001165      0.013607     -0.028955
      1.93346     10.46111     11.25376         0.002042     -0.016391     -0.027387
      1.93346     12.39458      7.15225        -0.000384      0.015855      0.031240
      0.02856     18.24550      9.87517        -0.002644     -0.015306      0.017716
      0.03591      4.61118      8.52808         0.015455      0.009242     -0.012108
      1.95972     18.24179     11.26778         0.017393     -0.008275     -0.013157
      1.96932      4.61035      7.13777         0.003226      0.013300      0.021330
      0.00558      6.58837      9.87401        -0.003645     -0.003166     -0.014974
     -0.00114     16.26483      8.53216         0.007796      0.019016      0.012554
      1.93872      6.58892     11.26515         0.000928     -0.013601      0.011324
      1.93324     16.26476      7.14288         0.004406      0.011689     -0.015252
      0.00000     14.32804      9.88659        -0.004464     -0.035151      0.049497
      0.00000      8.52765      8.51942         0.000530      0.017981     -0.035546
      1.93346     14.32804     11.25376        -0.000405     -0.045646     -0.045072
      1.93346      8.52765      7.15225         0.009311      0.033911      0.038263
      0.00000     10.46111     15.35526         0.001432     -0.014016      0.040855
      0.00000     12.39458     13.98809         0.000096      0.015602     -0.033915
      1.93346     10.46111      0.31642         0.002396     -0.005489     -0.037720
      1.93346     12.39458     12.62092         0.000549      0.011903      0.036354
      0.03280     18.24360     15.34367         0.004154     -0.023401      0.022924
      0.03804      4.60854     13.99854         0.001468      0.008152     -0.009378
      1.96586     18.24244      0.32927         0.001742     -0.018960     -0.028988
      1.97006      4.60829     12.60743         0.006938      0.006089      0.002165
      0.00697      6.58903     15.34265         0.003398     -0.013731     -0.001690
      0.00124     16.26414     14.00053         0.005559      0.013054      0.009139
      1.94046      6.59111      0.32777        -0.000067     -0.032827      0.007420
      1.93473     16.26230     12.61028        -0.002458      0.020640     -0.007732
      0.00000     14.32804     15.35526        -0.001718     -0.035687      0.061239
      0.00000      8.52765     13.98809         0.000698      0.031110     -0.046027
      1.93346     14.32804      0.31642         0.000070     -0.020435     -0.046664
      1.93346      8.52765     12.62092         0.001088      0.016044      0.051186
      3.86693     10.46111      4.41792         0.001826     -0.002153      0.029542
      3.86693     12.39458      3.05075        -0.000411      0.014079     -0.030477
      5.80039     10.46111      5.78509         0.001552     -0.011572     -0.035388
      5.80039     12.39458      1.68358         0.000161      0.015510      0.031180
      3.89913     18.24536      4.41525         0.000462     -0.004447     -0.014227
      3.89974      4.60785      3.05323         0.005679      0.025487      0.007671
      5.83465     18.24853      5.79885        -0.007594     -0.003937      0.005896
      5.83788      4.60742      1.67317        -0.020441      0.007884      0.002288
      3.87711      6.58874      4.39856        -0.003197     -0.024342      0.013352
      3.86640     16.26677      3.06669         0.004882      0.011928      0.003752
      5.80914      6.59053      5.79381        -0.001772     -0.006957      0.009050
      5.79790     16.26552      1.67148         0.008968      0.008060     -0.007084
      3.86693     14.32804      4.41792        -0.000592     -0.029223      0.044006
      3.86693      8.52765      3.05075         0.005231      0.052587     -0.058020
      5.80039     14.32804      5.78509        -0.001923     -0.020367     -0.042597
      5.80039      8.52765      1.68358         0.004426      0.033707      0.042705
      3.86693     10.46111      9.88659         0.002643     -0.013389      0.027795
      3.86693     12.39458      8.51942         0.000340      0.012654     -0.025627
      5.80039     10.46111     11.25376         0.000995     -0.016774     -0.028324
      5.80039     12.39458      7.15225        -0.000420      0.017737      0.034167
      3.89534     18.23968      9.88248         0.001081     -0.002184     -0.002778
      3.90292      4.61236      8.52638         0.006185      0.004602     -0.000549
      5.83074     18.24373     11.26553         0.007454     -0.013283     -0.004273
      5.83732      4.61359      7.14002        -0.005452     -0.007037     -0.003748
      3.87279      6.58920      9.87382        -0.001880     -0.011818     -0.010618
      3.86691     16.26359      8.53423         0.002385      0.020702      0.000359
      5.80657      6.58787     11.26684        -0.005550     -0.008207      0.007061
      5.80007     16.26756      7.14048         0.001509     -0.003965     -0.000322
      3.86693     14.32804      9.88659        -0.000140     -0.052016      0.052853
      3.86693      8.52765      8.51942         0.002231      0.028756     -0.033683
      5.80039     14.32804     11.25376         0.000899     -0.039088     -0.043241
      5.80039      8.52765      7.15225         0.002092      0.032692      0.035278
      3.86693     10.46111     15.35526         0.000779     -0.013430      0.037788
      3.86693     12.39458     13.98809        -0.000122      0.015668     -0.031463
      5.80039     10.46111      0.31642         0.002903     -0.006381     -0.039193
      5.80039     12.39458     12.62092         0.000143      0.013800      0.038418
      3.89868     18.24147     15.34569        -0.003339     -0.005404      0.000744
      3.90288      4.61141     13.99675         0.003218      0.004799     -0.008022
      5.83307     18.24237      0.32533         0.013293     -0.002565     -0.002024
      5.83828      4.60791     12.61107         0.000466      0.016149     -0.001939
      3.87615      6.58947     15.34360        -0.007999     -0.012041     -0.003714
      3.86939     16.26408     14.00040         0.000173      0.009136      0.006059
      5.80923      6.58771      0.33128        -0.002898     -0.001581     -0.005438
      5.80320     16.26500     12.60826        -0.007014      0.007529      0.000150
      3.86693     14.32804     15.35526         0.001055     -0.041486      0.054746
      3.86693      8.52765     13.98809         0.007188      0.032706     -0.040123
      5.80039     14.32804      0.31642        -0.005784     -0.026919     -0.051451
      5.80039      8.52765     12.62092         0.002190      0.020506      0.049348
      7.39111     24.91779      8.59745        -0.023342      0.011847     -0.034052
      0.11823      3.30993      4.14679        -0.002704     -0.013263     -0.020776
      2.05042      3.30626      0.58885        -0.000213     -0.011610      0.013592
      0.11847      3.30767      9.60425         0.005468     -0.011008      0.004110
      2.05098      3.30953      6.05865         0.005065     -0.013272      0.008609
      0.12271      3.30505     15.07646        -0.005466     -0.005968     -0.015491
      2.05452      3.30689     11.52770         0.008959     -0.003698      0.016285
      3.98735      3.31108      4.13743        -0.007624     -0.017569      0.003259
      5.92030      3.30652      0.59294         0.017653     -0.011009      0.013674
      3.99165      3.31127      9.60610         0.004509     -0.008898     -0.008403
      5.92034      3.30883      6.06269        -0.005391      0.012875      0.006628
      3.98402      3.30989     15.07580         0.004522     -0.013626     -0.003226
      5.92174      3.30937     11.52854         0.013291     -0.002245      0.011246
      0.12026     19.54534      3.32946         0.001100      0.019467      0.004014
      2.04470     19.54746      6.88034         0.006455      0.011135     -0.007615
      0.11048     19.55071      8.80044         0.002288      0.003401      0.009812
      2.04945     19.54060     12.34971        -0.001879      0.011843     -0.012066
      0.11672     19.54729     14.26734        -0.000887      0.012470     -0.006086
      2.05155     19.54400      1.40655         0.008951      0.023683     -0.002111
      3.98848     19.54260      3.33077        -0.012716      0.011168      0.003242
      5.91800     19.55211      6.87868        -0.010210     -0.006572     -0.008329
      3.98436     19.54150      8.80328        -0.012562      0.010754     -0.005802
      5.91504     19.54758     12.34262         0.005140      0.002163     -0.004004
      3.98224     19.54163     14.26525         0.002707      0.015904     -0.003847
      5.92080     19.54470      1.40337        -0.006192      0.005896     -0.003042
      7.09331      3.23034      4.79713        -0.003928      0.012705      0.002747
      1.29446      3.22609     -0.06440        -0.011062      0.010881     -0.005106
      7.09762      3.23247     10.25930        -0.004546      0.003842     -0.000536
      1.28912      3.22882      5.41200         0.013632      0.010928     -0.012295
      7.09884      3.22454     15.72682        -0.015245      0.011424      0.003972
      1.29795      3.22901     10.87581        -0.008705      0.004783     -0.007740
      3.22926      3.23512      4.78833        -0.008294     -0.005504      0.006144
      5.16071      3.22971     -0.05514        -0.011615      0.002366     -0.021855
      3.23542      3.23146     10.25817        -0.015597      0.001551      0.004525
      5.16470      3.23515      5.40878        -0.014087     -0.001483     -0.002472
      3.22478      3.23256     15.72509         0.000813      0.002341      0.009912
      5.16779      3.23973     10.87213        -0.021504     -0.008479     -0.007298
      7.09801     19.62566      2.67765        -0.015326     -0.010569     -0.009800
      1.28612     19.63059      7.52964         0.004368     -0.007858      0.006074
      7.09118     19.62440      8.14282        -0.008007     -0.005403      0.004154
      1.29411     19.62104     13.00353        -0.011902     -0.008311     -0.002203
      7.09554     19.62551     13.61345        -0.014543     -0.006939     -0.001201
      1.29419     19.62461      2.05718        -0.004742     -0.009398      0.013013
      3.23138     19.61992      2.67919        -0.004617     -0.001341     -0.000199
      5.16361     19.62318      7.53540        -0.012603     -0.008040     -0.013427
      3.22467     19.62408      8.15527         0.003086     -0.002128     -0.004427
      5.15972     19.61897     12.99741        -0.009293      0.006188      0.007208
      3.22626     19.61781     13.61110        -0.003693     -0.008582      0.003023
      5.16546     19.61894      2.05707        -0.012201      0.003113      0.009140
      6.92763     26.98709     10.47353        -0.006746     -0.008908     -0.013752
      5.41483     26.29304     11.12467         0.011078     -0.003042     -0.017960
      6.95770     26.03539     11.98346        -0.022126      0.023272     -0.036524
      6.79278     23.63316     11.90026        -0.031399     -0.019826     -0.050562
      5.23537     23.64217     11.02750         0.018627     -0.000422     -0.016072
      6.64850     22.80076     10.32771        -0.003558     -0.000530     -0.014921
      6.57986     27.13759      7.02827         0.003159      0.010307      0.017917
      6.25670     26.31740      5.47653         0.000289      0.019133      0.013107
      4.95152     26.49206      6.67843        -0.030971      0.008364      0.013048
      4.77484     23.83083      6.58009        -0.024831     -0.007335      0.009651
      6.09554     23.92347      5.38563        -0.003699     -0.019734      0.012402
      6.30375     22.95297      6.86785        -0.002216     -0.018908      0.013707
      0.50934     26.14545      8.56546         0.022920     -0.017791     -0.006977
      0.33348     23.59082      8.47147         0.024614      0.009255     -0.008238
      6.76085     24.90226     10.21333         0.012915     -0.001990     -0.045465
      6.44912     25.03714      7.14416         0.024595      0.008211      0.017287
      6.49795     26.10851     10.97733        -0.004511     -0.000947      0.023293
      6.33473     23.69146     10.89179        -0.005623      0.009672      0.035526
      6.03604     26.30371      6.56144         0.024816     -0.071514      0.039017
      5.87535     23.88435      6.47010         0.017330      0.056572      0.033197
 -----------------------------------------------------------------------------------
    total drift:                                0.038332      0.159272      0.089766


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7846722288 eV

  energy  without entropy=     -902.8755012398  energy(sigma->0) =     -902.81494857
 
 d Force = 0.1444344E-02[ 0.117E-02, 0.172E-02]  d Energy = 0.1447985E-02-0.364E-05
 d Force = 0.6596849E+01[ 0.660E+01, 0.659E+01]  d Ewald  = 0.6596849E+01-0.142E-07


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001448  1 .order   -0.001444   -0.001724   -0.001165
  (g-gl).g = 0.547E-02      g.g   = 0.526E-02  gl.gl    = 0.444E-02
 g(Force)  = 0.526E-02   g(Stress)= 0.000E+00 ortho     = 0.690E-05
 gamma     =   1.23113
 trial     =   0.32690
 opt step  =   1.00878  (harmonic =   1.00878) maximal distance =0.01936134
 next E    =  -902.785884   (d E  =  -0.00266)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  137(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2243536E-02  (-0.1737035E+00)
 number of electron     595.9999750 magnetization 
 augmentation part       -4.7214302 magnetization 

  free energy =  -0.902782430931E+03  energy without entropy=  -0.902873947355E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  137(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3667603E-02  (-0.4277378E-02)
 number of electron     595.9999750 magnetization 
 augmentation part       -4.7223245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9943
  0.9943

  free energy =  -0.902786098534E+03  energy without entropy=  -0.902876663729E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  137(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1698327E-03  (-0.1003261E-03)
 number of electron     595.9999750 magnetization 
 augmentation part       -4.7227309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5611
  1.0358  2.0863

  free energy =  -0.902785928701E+03  energy without entropy=  -0.902876305421E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  137(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.4231996E-04  (-0.6446216E-04)
 number of electron     595.9999750 magnetization 
 augmentation part       -4.7230902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3832
  2.3162  0.9168  0.9168

  free energy =  -0.902785886381E+03  energy without entropy=  -0.902877164935E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  137(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.2676518E-04  (-0.2946352E-04)
 number of electron     595.9999750 magnetization 
 augmentation part       -4.7233415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1325
  2.3710  0.8641  0.8641  0.4311

  free energy =  -0.902785913147E+03  energy without entropy=  -0.902875527357E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  137(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.1575116E-04  (-0.3738573E-05)
 number of electron     595.9999750 magnetization 
 augmentation part       -4.7228577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1853
  2.4733  1.1059  1.1059  0.8789  0.3626

  free energy =  -0.902785897395E+03  energy without entropy=  -0.902876688094E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  137(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1424
 total energy-change (2. order) : 0.2618952E-05  (-0.5622928E-05)
 number of electron     595.9999750 magnetization 
 augmentation part       -4.7228577 magnetization 

  free energy =  -0.902785894776E+03  energy without entropy=  -0.902876417097E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6438       2 -87.6434       3 -87.6428       4 -87.6426       5 -88.0250
       6 -88.0275       7 -88.0205       8 -88.0247       9 -87.6289      10 -87.6300
      11 -87.6275      12 -87.6281      13 -87.6518      14 -87.6528      15 -87.6515
      16 -87.6529      17 -87.6442      18 -87.6437      19 -87.6433      20 -87.6425
      21 -88.0212      22 -88.0207      23 -88.0191      24 -88.0208      25 -87.6275
      26 -87.6259      27 -87.6286      28 -87.6258      29 -87.6519      30 -87.6536
      31 -87.6504      32 -87.6528      33 -87.6433      34 -87.6438      35 -87.6425
      36 -87.6426      37 -88.0216      38 -88.0287      39 -88.0178      40 -88.0247
      41 -87.6291      42 -87.6248      43 -87.6294      44 -87.6245      45 -87.6523
      46 -87.6521      47 -87.6530      48 -87.6533      49 -87.6431      50 -87.6425
      51 -87.6435      52 -87.6430      53 -88.0208      54 -88.0174      55 -88.0277
      56 -88.0210      57 -87.6264      58 -87.6284      59 -87.6287      60 -87.6288
      61 -87.6489      62 -87.6493      63 -87.6526      64 -87.6529      65 -87.6423
      66 -87.6421      67 -87.6428      68 -87.6434      69 -88.0135      70 -88.0202
      71 -88.0159      72 -88.0199      73 -87.6276      74 -87.6235      75 -87.6290
      76 -87.6298      77 -87.6489      78 -87.6511      79 -87.6511      80 -87.6535
      81 -87.6422      82 -87.6422      83 -87.6432      84 -87.6428      85 -88.0154
      86 -88.0209      87 -88.0163      88 -88.0234      89 -87.6295      90 -87.6255
      91 -87.6292      92 -87.6253      93 -87.6501      94 -87.6514      95 -87.6524
      96 -87.6512      97 -86.2160      98 -74.8246      99 -74.8245     100 -74.8231
     101 -74.8129     102 -74.8341     103 -74.8256     104 -74.8137     105 -74.8227
     106 -74.8255     107 -74.8194     108 -74.8178     109 -74.8260     110 -74.8289
     111 -74.8128     112 -74.8146     113 -74.8187     114 -74.8296     115 -74.8209
     116 -74.8170     117 -74.8302     118 -74.8144     119 -74.8209     120 -74.8139
     121 -74.8191     122 -38.2152     123 -38.1984     124 -38.1998     125 -38.2052
     126 -38.2236     127 -38.2198     128 -38.2102     129 -38.2105     130 -38.2168
     131 -38.2183     132 -38.2105     133 -38.2103     134 -38.2204     135 -38.2034
     136 -38.2004     137 -38.2004     138 -38.2122     139 -38.2144     140 -38.2110
     141 -38.2108     142 -38.2043     143 -38.2037     144 -38.1912     145 -38.2148
     146 -34.9758     147 -34.6923     148 -34.7546     149 -34.7461     150 -34.6787
     151 -34.9628     152 -34.9561     153 -34.7470     154 -34.6896     155 -34.6823
     156 -34.7394     157 -34.9428     158 -33.4366     159 -33.4308     160 -66.0424
     161 -66.0265     162 -52.1133     163 -52.1059     164 -52.0960     165 -52.0893
 
 
 
 E-fermi :   2.2534     XC(G=0):  -6.8065     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5060      2.00000
      2     -19.5018      2.00000
      3     -19.4774      2.00000
      4     -19.4750      2.00000
      5     -19.4732      2.00000
      6     -19.4702      2.00000
      7     -19.0220      2.00000
      8     -19.0216      2.00000
      9     -19.0195      2.00000
     10     -19.0177      2.00000
     11     -19.0159      2.00000
     12     -19.0158      2.00000
     13     -19.0153      2.00000
     14     -19.0151      2.00000
     15     -19.0130      2.00000
     16     -19.0122      2.00000
     17     -19.0120      2.00000
     18     -19.0071      2.00000
     19     -18.6082      2.00000
     20     -18.6073      2.00000
     21     -18.6041      2.00000
     22     -18.5995      2.00000
     23     -18.5652      2.00000
     24     -18.5618      2.00000
     25     -15.4226      2.00000
     26     -15.2002      2.00000
     27     -10.5025      2.00000
     28     -10.4482      2.00000
     29     -10.2399      2.00000
     30      -9.9077      2.00000
     31      -9.7703      2.00000
     32      -9.7698      2.00000
     33      -9.4580      2.00000
     34      -9.4574      2.00000
     35      -9.4426      2.00000
     36      -9.0378      2.00000
     37      -9.0370      2.00000
     38      -8.9276      2.00000
     39      -8.7506      2.00000
     40      -8.6187      2.00000
     41      -8.6170      2.00000
     42      -8.4000      2.00000
     43      -8.3995      2.00000
     44      -8.3570      2.00000
     45      -8.2880      2.00000
     46      -8.2855      2.00000
     47      -8.2635      2.00000
     48      -8.2620      2.00000
     49      -8.1247      2.00000
     50      -8.1245      2.00000
     51      -8.1230      2.00000
     52      -8.1220      2.00000
     53      -8.1150      2.00000
     54      -8.1106      2.00000
     55      -8.1100      2.00000
     56      -8.0450      2.00000
     57      -8.0424      2.00000
     58      -8.0270      2.00000
     59      -8.0256      2.00000
     60      -8.0246      2.00000
     61      -8.0237      2.00000
     62      -8.0231      2.00000
     63      -8.0229      2.00000
     64      -7.8155      2.00000
     65      -7.8142      2.00000
     66      -7.8135      2.00000
     67      -7.8128      2.00000
     68      -7.7898      2.00000
     69      -7.7876      2.00000
     70      -7.6862      2.00000
     71      -7.4369      2.00000
     72      -7.4352      2.00000
     73      -7.4002      2.00000
     74      -7.3994      2.00000
     75      -7.3986      2.00000
     76      -7.3964      2.00000
     77      -7.2042      2.00000
     78      -7.2001      2.00000
     79      -7.1940      2.00000
     80      -7.1898      2.00000
     81      -6.9986      2.00000
     82      -6.9939      2.00000
     83      -6.9769      2.00000
     84      -6.8828      2.00000
     85      -6.8819      2.00000
     86      -6.7792      2.00000
     87      -6.7788      2.00000
     88      -6.7785      2.00000
     89      -6.7765      2.00000
     90      -6.4475      2.00000
     91      -6.1848      2.00000
     92      -6.1833      2.00000
     93      -6.1534      2.00000
     94      -6.1531      2.00000
     95      -6.1277      2.00000
     96      -6.0904      2.00000
     97      -6.0901      2.00000
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    296       0.6521      2.00000
    297       1.5794      2.00002
    298       2.0887      1.99143
    299       2.4997     -0.07090
    300       2.5022     -0.07080
    301       2.7637     -0.00183
    302       2.7661     -0.00173
    303       3.0169     -0.00000
    304       3.0191     -0.00000
    305       3.3153     -0.00000
    306       3.3184     -0.00000
    307       3.3222     -0.00000
    308       3.3228     -0.00000
    309       3.3236     -0.00000
    310       3.3247     -0.00000
    311       3.4207     -0.00000
    312       3.4213     -0.00000
    313       3.4221     -0.00000
    314       3.4238     -0.00000
    315       3.6456     -0.00000
    316       3.6486     -0.00000
    317       3.6658     -0.00000
    318       3.6669     -0.00000
    319       3.6686     -0.00000
    320       3.6707     -0.00000
    321       3.6972     -0.00000
    322       3.6991     -0.00000
    323       3.7032     -0.00000
    324       3.7047     -0.00000
    325       3.7790     -0.00000
    326       3.7818     -0.00000
    327       3.7829     -0.00000
    328       3.7844     -0.00000
    329       4.0658     -0.00000
    330       4.0676     -0.00000
    331       4.0682     -0.00000
    332       4.0711     -0.00000
    333       4.1145     -0.00000
    334       4.1163     -0.00000
    335       4.2085     -0.00000
    336       4.2103     -0.00000
    337       4.2236     -0.00000
    338       4.2249     -0.00000
    339       4.3994     -0.00000
    340       4.4000     -0.00000
    341       4.4018     -0.00000
    342       4.4031     -0.00000
    343       4.4968     -0.00000
    344       4.4975     -0.00000
    345       4.4984     -0.00000
    346       4.4995     -0.00000
    347       4.4997     -0.00000
    348       4.5010     -0.00000
    349       4.5506     -0.00000
    350       4.5521     -0.00000
    351       4.5531     -0.00000
    352       4.5532     -0.00000
    353       4.5915     -0.00000
    354       4.5983     -0.00000
    355       4.8267     -0.00000
    356       4.8293     -0.00000
    357       4.8306     -0.00000
    358       4.8318     -0.00000
    359       4.9571     -0.00000
    360       4.9612     -0.00000
    361       4.9982     -0.00000
    362       4.9985     -0.00000
    363       4.9988     -0.00000
    364       4.9991     -0.00000
    365       5.0030     -0.00000
    366       5.0056     -0.00000
    367       5.1310     -0.00000
    368       5.1323     -0.00000
    369       5.1336     -0.00000
    370       5.1350     -0.00000
    371       5.1524     -0.00000
    372       5.1587     -0.00000
    373       5.3174     -0.00000
    374       5.3254     -0.00000
    375       5.3627     -0.00000
    376       5.3649     -0.00000
    377       5.3668     -0.00000
    378       5.3675     -0.00000
    379       5.4197     -0.00000
    380       5.4209     -0.00000
    381       5.4223     -0.00000
    382       5.4242     -0.00000
    383       5.6518     -0.00000
    384       5.6526     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.862  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23638.53440-33695.51691 24010.31500    51.21305   -55.08414   101.74807
  Hartree 30502.59849-24531.30896 29773.75519    32.27140   -49.98183    72.29296
  E(xc)   -2173.81173 -2177.10279 -2170.80532     0.06542     0.00466     0.06604
  Local  -61564.91795 50719.54959-61122.08003   -81.15725   105.11439  -171.99640
  n-local  2965.16092  2971.47413  2982.03728     0.56268     0.08635     0.84648
  augment  -398.23371  -385.37064  -397.60392    -0.10572     0.01658    -0.09131
  Kinetic  6762.95324  6814.80517  6610.99214    -2.64218    -0.43261    -2.93077
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.3653432    -21.1193934    -51.0386587      0.2073896     -0.2766017     -0.0649322
  in kB       -2.3798859     -9.3678528    -22.6390329      0.0919911     -0.1226912     -0.0288018
  external PRESSURE =     -11.4622572 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.301E-02 0.275E+02 0.170E+01   0.320E-02 -.275E+02 -.173E+01   0.259E-02 -.458E-01 0.669E-01   0.176E-04 -.111E-03 -.393E-04
   -.733E-02 -.161E+02 0.171E+01   0.664E-02 0.161E+02 -.167E+01   0.823E-03 0.566E-01 -.674E-01   0.102E-04 0.130E-03 0.961E-04
   0.155E-02 0.274E+02 0.159E+01   -.281E-02 -.274E+02 -.155E+01   0.319E-02 -.543E-01 -.754E-01   -.143E-04 -.657E-04 0.161E-04
   -.284E-03 -.165E+02 0.811E+00   0.437E-03 0.165E+02 -.851E+00   0.310E-03 0.574E-01 0.711E-01   -.121E-04 0.430E-04 -.443E-04
   0.178E+01 -.148E+03 -.362E+02   -.175E+01 0.147E+03 0.375E+02   -.340E-01 0.135E+01 -.128E+01   -.379E-05 0.109E-02 0.468E-03
   0.236E+01 0.164E+03 0.593E+02   -.235E+01 -.162E+03 -.606E+02   0.584E-02 -.140E+01 0.131E+01   -.966E-04 0.765E-03 -.205E-02
   0.191E+01 -.143E+03 0.653E+02   -.191E+01 0.141E+03 -.666E+02   0.168E-01 0.136E+01 0.129E+01   0.191E-04 0.518E-03 -.121E-02
   0.299E+01 0.167E+03 -.477E+02   -.295E+01 -.166E+03 0.490E+02   -.169E-01 -.136E+01 -.130E+01   -.139E-03 0.286E-03 0.927E-03
   0.550E-01 0.109E+03 0.660E+01   -.429E-01 -.109E+03 -.711E+01   -.779E-02 0.300E+00 0.477E+00   0.537E-05 -.642E-03 0.134E-04
   0.231E+00 -.100E+03 0.374E+01   -.195E+00 0.101E+03 -.321E+01   -.224E-01 -.305E+00 -.501E+00   -.207E-04 0.212E-02 0.410E-03
   -.215E-01 0.107E+03 0.178E+01   0.207E-01 -.107E+03 -.124E+01   0.299E-02 0.313E+00 -.518E+00   0.343E-04 -.945E-03 -.283E-04
   0.257E+00 -.103E+03 0.482E+01   -.240E+00 0.103E+03 -.537E+01   -.165E-01 -.336E+00 0.532E+00   0.149E-03 0.229E-02 0.190E-03
   -.694E-01 -.588E+02 0.343E+01   0.549E-01 0.587E+02 -.339E+01   0.102E-01 0.795E-01 -.299E-02   0.486E-05 0.874E-03 0.354E-03
   0.602E-01 0.715E+02 0.217E+01   -.616E-01 -.714E+02 -.221E+01   0.789E-02 -.649E-01 -.132E-02   0.371E-04 -.432E-03 -.805E-04
   -.154E-01 -.573E+02 0.346E+01   0.933E-02 0.572E+02 -.349E+01   0.470E-02 0.791E-01 -.370E-02   -.579E-05 0.870E-03 0.144E-03
   0.628E-01 0.721E+02 0.950E+00   -.751E-01 -.720E+02 -.915E+00   0.143E-01 -.661E-01 0.345E-02   0.329E-04 -.406E-03 0.257E-04
   -.589E-02 0.275E+02 -.788E+00   0.430E-02 -.274E+02 0.753E+00   0.394E-02 -.585E-01 0.656E-01   -.255E-05 0.254E-04 -.427E-05
   -.988E-02 -.142E+02 0.260E+00   0.107E-01 0.142E+02 -.226E+00   0.447E-03 0.593E-01 -.627E-01   0.117E-04 0.521E-03 0.743E-04
   0.959E-03 0.276E+02 -.140E+01   -.101E-02 -.275E+02 0.144E+01   0.232E-02 -.614E-01 -.667E-01   0.123E-04 0.354E-04 0.564E-04
   -.226E-02 -.145E+02 0.120E+01   0.152E-02 0.145E+02 -.125E+01   0.439E-03 0.587E-01 0.744E-01   0.153E-06 0.463E-03 0.650E-04
   0.333E+00 -.132E+03 -.576E+02   -.354E+00 0.130E+03 0.590E+02   0.106E-01 0.138E+01 -.130E+01   0.510E-04 0.109E-02 0.438E-03
   0.181E+01 0.149E+03 0.518E+02   -.182E+01 -.148E+03 -.531E+02   0.246E-01 -.134E+01 0.128E+01   0.883E-04 -.223E-02 0.483E-03
   0.220E+01 -.140E+03 0.397E+02   -.216E+01 0.139E+03 -.410E+02   -.232E-01 0.140E+01 0.129E+01   0.961E-04 0.167E-02 -.197E-03
   0.220E+01 0.152E+03 -.469E+02   -.219E+01 -.151E+03 0.482E+02   -.111E-01 -.137E+01 -.130E+01   0.279E-03 -.158E-02 0.123E-02
   0.139E+00 0.105E+03 -.260E-01   -.110E+00 -.105E+03 -.503E+00   -.351E-01 0.315E+00 0.506E+00   0.279E-04 -.153E-02 0.176E-05
   -.916E-01 -.893E+02 -.120E+01   0.120E+00 0.896E+02 0.173E+01   -.198E-01 -.279E+00 -.518E+00   0.571E-04 0.157E-02 0.375E-03
   0.199E+00 0.106E+03 -.590E+01   -.180E+00 -.107E+03 0.642E+01   -.197E-01 0.308E+00 -.495E+00   0.171E-03 -.156E-02 -.231E-03
   0.985E-01 -.912E+02 0.647E+01   -.786E-01 0.915E+02 -.700E+01   -.166E-01 -.320E+00 0.502E+00   0.127E-03 0.162E-02 0.391E-03
   -.902E-01 -.554E+02 -.162E+01   0.736E-01 0.553E+02 0.165E+01   0.124E-01 0.380E-01 0.248E-01   0.198E-04 0.118E-02 -.416E-04
   -.838E-02 0.689E+02 0.242E+00   -.647E-02 -.688E+02 -.275E+00   0.153E-01 -.692E-01 0.170E-03   -.175E-04 -.525E-03 -.275E-04
   -.598E-02 -.565E+02 -.267E+01   -.951E-03 0.564E+02 0.266E+01   0.689E-02 0.316E-01 -.293E-01   0.489E-04 0.101E-02 -.307E-03
   0.922E-01 0.692E+02 0.112E+01   -.859E-01 -.691E+02 -.109E+01   0.313E-02 -.652E-01 0.722E-02   0.199E-04 -.493E-03 0.339E-04
   0.935E-03 0.278E+02 -.100E+01   -.274E-02 -.277E+02 0.966E+00   0.341E-02 -.585E-01 0.756E-01   -.826E-05 -.150E-03 -.152E-04
   -.660E-02 -.158E+02 -.188E+01   0.571E-02 0.157E+02 0.192E+01   0.130E-02 0.623E-01 -.689E-01   -.273E-04 0.243E-03 -.815E-04
   0.534E-02 0.278E+02 -.911E-01   -.429E-02 -.277E+02 0.131E+00   0.185E-02 -.485E-01 -.770E-01   0.252E-04 -.185E-03 -.228E-04
   -.139E-02 -.152E+02 -.210E+01   0.258E-02 0.151E+02 0.206E+01   -.490E-03 0.518E-01 0.792E-01   0.229E-04 0.359E-03 -.115E-03
   0.229E+01 -.159E+03 -.603E+02   -.229E+01 0.158E+03 0.616E+02   -.752E-02 0.136E+01 -.131E+01   0.957E-04 0.294E-02 -.187E-03
   0.260E+01 0.163E+03 0.434E+02   -.259E+01 -.162E+03 -.448E+02   -.927E-02 -.137E+01 0.134E+01   -.949E-05 -.209E-02 -.364E-03
   0.270E+01 -.162E+03 0.504E+02   -.267E+01 0.161E+03 -.516E+02   -.220E-01 0.135E+01 0.126E+01   0.377E-03 0.280E-02 0.157E-03
   0.255E+01 0.159E+03 -.604E+02   -.253E+01 -.158E+03 0.617E+02   -.162E-01 -.139E+01 -.132E+01   0.228E-03 -.240E-02 -.273E-03
   0.295E+00 0.112E+03 -.177E+00   -.261E+00 -.112E+03 -.331E+00   -.284E-01 0.273E+00 0.496E+00   -.682E-04 -.112E-02 0.277E-04
   0.157E+00 -.994E+02 -.874E+01   -.128E+00 0.997E+02 0.927E+01   -.125E-01 -.294E+00 -.503E+00   -.205E-03 0.176E-02 -.510E-03
   0.160E+00 0.113E+03 -.232E+01   -.157E+00 -.113E+03 0.284E+01   -.482E-02 0.278E+00 -.490E+00   0.142E-03 -.930E-03 -.265E-03
   0.144E+00 -.959E+02 -.515E+01   -.137E+00 0.962E+02 0.459E+01   -.147E-01 -.295E+00 0.537E+00   0.172E-03 0.169E-02 -.341E-03
   -.316E-01 -.609E+02 -.240E+01   0.226E-01 0.608E+02 0.242E+01   0.688E-02 0.451E-01 0.358E-01   -.792E-04 0.558E-03 -.198E-03
   0.402E-01 0.714E+02 -.195E+01   -.477E-01 -.713E+02 0.191E+01   0.860E-02 -.556E-01 -.975E-02   -.263E-04 -.480E-03 0.125E-03
   -.807E-02 -.616E+02 -.274E+00   -.121E-02 0.615E+02 0.244E+00   0.944E-02 0.837E-01 -.116E-01   0.706E-04 0.624E-03 -.195E-03
   0.241E-01 0.706E+02 -.250E+01   -.370E-01 -.706E+02 0.254E+01   0.143E-01 -.840E-01 0.109E-01   0.886E-04 -.452E-03 0.151E-03
   0.722E-02 0.275E+02 0.169E+01   -.779E-02 -.274E+02 -.173E+01   0.269E-02 -.465E-01 0.685E-01   -.633E-05 -.183E-03 -.473E-04
   0.559E-02 -.161E+02 0.171E+01   -.631E-02 0.161E+02 -.167E+01   0.493E-03 0.552E-01 -.696E-01   -.832E-05 0.133E-03 0.732E-04
   0.837E-03 0.274E+02 0.158E+01   -.188E-02 -.274E+02 -.155E+01   0.270E-02 -.504E-01 -.741E-01   0.233E-04 -.445E-04 -.476E-05
   -.465E-03 -.165E+02 0.814E+00   -.259E-03 0.164E+02 -.851E+00   0.794E-03 0.563E-01 0.700E-01   0.122E-04 0.328E-04 -.374E-04
   0.423E+01 -.149E+03 -.370E+02   -.420E+01 0.148E+03 0.383E+02   -.356E-01 0.136E+01 -.130E+01   0.198E-03 0.279E-02 -.162E-02
   0.334E+01 0.164E+03 0.595E+02   -.331E+01 -.163E+03 -.608E+02   -.236E-01 -.135E+01 0.133E+01   0.206E-03 -.164E-02 0.118E-02
   0.323E+01 -.140E+03 0.657E+02   -.324E+01 0.138E+03 -.671E+02   0.861E-03 0.146E+01 0.141E+01   -.225E-03 0.840E-03 -.113E-02
   0.252E+01 0.167E+03 -.473E+02   -.256E+01 -.166E+03 0.487E+02   0.166E-01 -.138E+01 -.132E+01   0.489E-04 -.687E-03 0.983E-04
   0.260E+00 0.109E+03 0.639E+01   -.253E+00 -.109E+03 -.695E+01   -.151E-01 0.256E+00 0.585E+00   0.916E-04 -.120E-02 -.948E-04
   0.461E+00 -.101E+03 0.372E+01   -.438E+00 0.101E+03 -.316E+01   -.168E-01 -.295E+00 -.560E+00   0.444E-04 0.268E-02 0.288E-03
   0.385E+00 0.106E+03 0.184E+01   -.344E+00 -.107E+03 -.131E+01   -.427E-01 0.324E+00 -.515E+00   -.125E-04 -.111E-02 -.153E-03
   0.427E+00 -.103E+03 0.488E+01   -.384E+00 0.103E+03 -.543E+01   -.344E-01 -.334E+00 0.543E+00   -.184E-03 0.244E-02 0.294E-03
   0.386E-01 -.588E+02 0.338E+01   -.468E-01 0.587E+02 -.336E+01   0.771E-02 0.414E-01 0.178E-01   -.147E-04 0.919E-03 0.348E-03
   0.110E+00 0.712E+02 0.225E+01   -.109E+00 -.712E+02 -.227E+01   0.557E-02 0.820E-02 -.456E-01   0.514E-04 -.585E-03 -.772E-05
   0.818E-02 -.572E+02 0.341E+01   -.181E-01 0.571E+02 -.346E+01   0.851E-02 0.912E-01 0.145E-01   0.161E-05 0.870E-03 0.110E-03
   0.178E-01 0.720E+02 0.102E+01   -.299E-01 -.719E+02 -.975E+00   0.164E-01 -.670E-01 -.579E-02   -.697E-04 -.413E-03 0.307E-04
   0.757E-02 0.275E+02 -.797E+00   -.663E-02 -.274E+02 0.754E+00   0.210E-02 -.549E-01 0.716E-01   0.524E-05 0.501E-05 0.140E-04
   0.100E-01 -.142E+02 0.272E+00   -.101E-01 0.142E+02 -.229E+00   0.546E-03 0.556E-01 -.682E-01   -.154E-04 0.585E-03 0.962E-04
   -.240E-02 0.276E+02 -.140E+01   -.107E-02 -.275E+02 0.144E+01   0.472E-02 -.551E-01 -.681E-01   -.177E-04 0.188E-04 0.727E-04
   -.440E-04 -.145E+02 0.121E+01   -.210E-02 0.145E+02 -.125E+01   0.196E-02 0.610E-01 0.723E-01   -.998E-06 0.451E-03 0.825E-04
   0.521E+01 -.134E+03 -.576E+02   -.518E+01 0.133E+03 0.589E+02   -.312E-01 0.138E+01 -.132E+01   0.219E-04 0.136E-02 -.172E-03
   0.384E+01 0.150E+03 0.520E+02   -.382E+01 -.149E+03 -.533E+02   -.114E-01 -.137E+01 0.131E+01   0.213E-03 -.290E-02 0.909E-03
   0.366E+01 -.137E+03 0.383E+02   -.365E+01 0.135E+03 -.396E+02   0.593E-02 0.137E+01 0.134E+01   -.977E-04 0.187E-02 -.106E-03
   0.306E+01 0.151E+03 -.463E+02   -.304E+01 -.149E+03 0.476E+02   -.264E-01 -.141E+01 -.136E+01   -.444E-03 -.198E-02 0.941E-03
   0.402E+00 0.105E+03 -.647E-01   -.386E+00 -.105E+03 -.484E+00   -.213E-01 0.298E+00 0.528E+00   0.786E-04 -.163E-02 0.121E-03
   0.645E+00 -.897E+02 -.975E+00   -.634E+00 0.900E+02 0.155E+01   -.268E-02 -.281E+00 -.583E+00   -.579E-04 0.173E-02 0.302E-03
   0.321E+00 0.106E+03 -.600E+01   -.288E+00 -.107E+03 0.653E+01   -.295E-01 0.298E+00 -.507E+00   -.255E-03 -.142E-02 -.294E-03
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.421E+00 -.119E+01   -.178E-12 -.521E-11 -.199E-12   -.465E+03 0.550E+00 0.126E+01   -.221E-03 -.794E-03 0.105E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002595     -0.002324      0.030494
      0.00000     12.39458      3.05075        -0.000061      0.014826     -0.031816
      1.93346     10.46111      5.78509         0.001722     -0.011762     -0.034077
      1.93346     12.39458      1.68358         0.000256      0.015244      0.029919
      0.03356     18.24413      4.40808         0.000389     -0.001748      0.023230
      0.03548      4.60849      3.06440         0.006626     -0.011670     -0.017403
      1.96272     18.24767      5.80121         0.020874     -0.020924     -0.003680
      1.96429      4.60626      1.66807         0.023286      0.028021      0.024843
      0.01152      6.58856      4.40715         0.004106      0.007358     -0.029082
     -0.00256     16.26725      3.06190         0.012596     -0.013500      0.020919
      1.94656      6.58971      5.79454         0.002013     -0.010537      0.014668
      1.93321     16.26593      1.67432         0.000866     -0.002295     -0.017105
      0.00000     14.32804      4.41792        -0.004498     -0.008847      0.033770
      0.00000      8.52765      3.05075         0.006360      0.022102     -0.038656
      1.93346     14.32804      5.78509        -0.001524     -0.015495     -0.036286
      1.93346      8.52765      1.68358         0.001804      0.028915      0.037951
      0.00000     10.46111      9.88659         0.002158     -0.013078      0.030566
      0.00000     12.39458      8.51942         0.001050      0.013917     -0.029417
      1.93346     10.46111     11.25376         0.002085     -0.016095     -0.027354
      1.93346     12.39458      7.15225        -0.000491      0.016519      0.031418
      0.02909     18.24571      9.87530        -0.010866     -0.006193      0.022267
      0.03631      4.61057      8.52825         0.020741      0.021037     -0.017806
      1.96025     18.24227     11.26696         0.020081     -0.013478     -0.011765
      1.96982      4.60967      7.13860        -0.002943      0.007684      0.004331
      0.00548      6.58790      9.87449        -0.006500     -0.000072     -0.023710
     -0.00157     16.26534      8.53330         0.008043      0.015942      0.003294
      1.93898      6.58820     11.26437        -0.000467     -0.008139      0.025420
      1.93284     16.26621      7.14366         0.003233     -0.000866     -0.025094
      0.00000     14.32804      9.88659        -0.004396     -0.035265      0.051953
      0.00000      8.52765      8.51942         0.000244      0.015169     -0.032695
      1.93346     14.32804     11.25376        -0.000185     -0.040081     -0.041004
      1.93346      8.52765      7.15225         0.009314      0.027936      0.035563
      0.00000     10.46111     15.35526         0.001405     -0.014090      0.040899
      0.00000     12.39458     13.98809         0.000183      0.015815     -0.033672
      1.93346     10.46111      0.31642         0.002732     -0.005218     -0.037812
      1.93346     12.39458     12.62092         0.000533      0.012103      0.036533
      0.03324     18.24436     15.34413        -0.006846     -0.038560      0.013911
      0.03870      4.60744     13.99847        -0.003821      0.018010     -0.009136
      1.96596     18.24245      0.32826         0.002648     -0.018863     -0.023066
      1.97055      4.60770     12.60786         0.003394      0.015191     -0.001364
      0.00689      6.58849     15.34269         0.005464     -0.014797     -0.012181
      0.00000     16.26493     13.99943         0.016351      0.007702      0.029540
      1.94087      6.59012      0.32628        -0.001664     -0.027305      0.025869
      1.93443     16.26321     12.61053        -0.008030      0.015945     -0.019616
      0.00000     14.32804     15.35526        -0.002442     -0.027878      0.055462
      0.00000      8.52765     13.98809         0.000900      0.027262     -0.045304
      1.93346     14.32804      0.31642         0.000030     -0.013708     -0.042754
      1.93346      8.52765     12.62092         0.001348      0.010407      0.046912
      3.86693     10.46111      4.41792         0.001915     -0.001509      0.028755
      3.86693     12.39458      3.05075        -0.000431      0.014638     -0.029897
      5.80039     10.46111      5.78509         0.001478     -0.011981     -0.035995
      5.80039     12.39458      1.68358        -0.000112      0.016192      0.031672
      3.89947     18.24439      4.41571         0.000293      0.002613     -0.014913
      3.90040      4.60937      3.05355         0.013527      0.011902      0.013575
      5.83542     18.24988      5.79843        -0.014375     -0.000231      0.026285
      5.83868      4.60694      1.67231        -0.028871      0.007603      0.011093
      3.87859      6.58930      4.39897        -0.008056     -0.026119      0.016191
      3.86616     16.26812      3.06690         0.005845     -0.009786      0.000911
      5.81031      6.58904      5.79435        -0.001661     -0.003665      0.015861
      5.79774     16.26732      1.67133         0.008401     -0.008260     -0.006869
      3.86693     14.32804      4.41792        -0.000686     -0.023312      0.039336
      3.86693      8.52765      3.05075         0.006922      0.054834     -0.057546
      5.80039     14.32804      5.78509        -0.001656     -0.010340     -0.037175
      5.80039      8.52765      1.68358         0.004125      0.025587      0.037226
      3.86693     10.46111      9.88659         0.002859     -0.013060      0.027890
      3.86693     12.39458      8.51942         0.000272      0.012805     -0.025657
      5.80039     10.46111     11.25376         0.001033     -0.016676     -0.028347
      5.80039     12.39458      7.15225        -0.000379      0.018368      0.034740
      3.89601     18.23925      9.88156        -0.005211      0.007553     -0.005409
      3.90369      4.61224      8.52571         0.013036      0.009283      0.001000
      5.83049     18.24451     11.26522         0.013182     -0.019826     -0.003227
      5.83859      4.61126      7.14037        -0.014182     -0.007648     -0.020562
      3.87307      6.58889      9.87387        -0.005316     -0.009521     -0.020799
      3.86642     16.26347      8.53477         0.007243      0.020546     -0.007685
      5.80598      6.58706     11.26649         0.002239     -0.007800      0.022669
      5.79977     16.26905      7.14093         0.003175     -0.015983     -0.005613
      3.86693     14.32804      9.88659        -0.000194     -0.054604      0.054739
      3.86693      8.52765      8.51942         0.002352      0.027771     -0.032387
      5.80039     14.32804     11.25376         0.000228     -0.034674     -0.039864
      5.80039      8.52765      7.15225         0.003988      0.026011      0.033106
      3.86693     10.46111     15.35526         0.000681     -0.013496      0.038177
      3.86693     12.39458     13.98809        -0.000179      0.015869     -0.031439
      5.80039     10.46111      0.31642         0.003242     -0.006325     -0.039500
      5.80039     12.39458     12.62092         0.000111      0.013834      0.038521
      3.89943     18.24205     15.34637        -0.009717     -0.020307     -0.006777
      3.90305      4.61052     13.99669         0.003898      0.011666     -0.005070
      5.83288     18.24335      0.32511         0.022072     -0.008036     -0.004526
      5.83830      4.60620     12.61197         0.004775      0.030951     -0.008409
      3.87641      6.58932     15.34342        -0.009637     -0.014904     -0.014592
      3.86875     16.26478     13.99975         0.000506      0.002742      0.024050
      5.80899      6.58691      0.32995        -0.000431      0.007305      0.008404
      5.80221     16.26541     12.60895        -0.010480      0.010364     -0.015624
      3.86693     14.32804     15.35526         0.000497     -0.035523      0.050947
      3.86693      8.52765     13.98809         0.007619      0.032684     -0.041127
      5.80039     14.32804      0.31642        -0.005452     -0.017914     -0.046271
      5.80039      8.52765     12.62092         0.001642      0.015544      0.045938
      7.39403     24.91769      8.59660         0.046757     -0.030621     -0.074828
      0.11845      3.30496      4.14194         0.010631     -0.000402     -0.033696
      2.05172      3.30414      0.59082        -0.028659     -0.015916     -0.014454
      0.11943      3.30743      9.60365        -0.036264     -0.027692      0.049243
      2.05003      3.30777      6.05968         0.027069     -0.000345      0.031025
      0.12301      3.30413     15.07617        -0.006808     -0.011457     -0.002106
      2.05451      3.30641     11.52865         0.009127     -0.011153      0.006409
      3.98756      3.31306      4.13913         0.006721     -0.010890     -0.019579
      5.91957      3.30480      0.59379        -0.002135     -0.014708     -0.010829
      3.99231      3.31223      9.60623        -0.008131     -0.017582      0.006678
      5.92019      3.30654      6.06259         0.024257      0.021438      0.038570
      3.98371      3.30919     15.07583         0.010129     -0.015402     -0.003066
      5.92169      3.30832     11.52911         0.006999     -0.011233     -0.000590
      0.12066     19.54733      3.33245        -0.024868      0.028931     -0.030810
      2.04514     19.54878      6.87953         0.010869      0.012158     -0.011745
      0.11065     19.55171      8.80142         0.000769      0.002077      0.005596
      2.05025     19.54089     12.34880        -0.016075      0.018274      0.005552
      0.11708     19.54727     14.26760        -0.023751      0.025823     -0.034476
      2.05071     19.54431      1.40476        -0.000114      0.032814      0.018405
      3.98826     19.54007      3.33000        -0.022072      0.025503     -0.013876
      5.91755     19.55425      6.87815         0.005807     -0.016279     -0.029987
      3.98450     19.54069      8.80166        -0.007152      0.007325      0.000550
      5.91460     19.54814     12.34231        -0.003638      0.007602      0.007521
      3.98256     19.54155     14.26599        -0.008163      0.029023     -0.022259
      5.92012     19.54521      1.40273        -0.006629      0.017777      0.011074
      7.09385      3.22579      4.79142        -0.014674      0.007298      0.016503
      1.29476      3.22430     -0.06271         0.017243      0.011628      0.016212
      7.09632      3.23086     10.25802         0.037600      0.008875     -0.028856
      1.29039      3.22788      5.41188        -0.011483      0.006064     -0.024163
      7.09867      3.22335     15.72605        -0.011337      0.011169      0.002291
      1.29821      3.22838     10.87644        -0.008296      0.005662     -0.005372
      3.22945      3.23530      4.78871        -0.024386     -0.003278      0.017595
      5.15963      3.22771     -0.05517         0.012582      0.007423     -0.000977
      3.23527      3.23212     10.25768        -0.006196      0.001848     -0.001816
      5.16409      3.23215      5.41078        -0.035050      0.001807     -0.024899
      3.22518      3.23251     15.72569        -0.006025     -0.000259      0.013864
      5.16682      3.23844     10.87347        -0.012960     -0.006495     -0.003699
      7.09753     19.62806      2.68054         0.012715     -0.012943      0.010146
      1.28747     19.63194      7.52950        -0.002694     -0.007531      0.007086
      7.09103     19.62677      8.14434        -0.003446     -0.007300      0.006321
      1.29441     19.62168     13.00269         0.001897     -0.010524     -0.013818
      7.09481     19.62656     13.61381         0.010324     -0.011911      0.018157
      1.29442     19.62488      2.05707         0.003211     -0.010682      0.000047
      3.23100     19.61926      2.67840         0.004070     -0.007015      0.010236
      5.16349     19.62462      7.53459        -0.024748     -0.007785     -0.002729
      3.22528     19.62396      8.15340        -0.001963     -0.003739     -0.005038
      5.15909     19.61960     12.99727        -0.000403      0.004881      0.000359
      3.22651     19.61804     13.61140         0.006619     -0.010575      0.012823
      5.16466     19.61932      2.05643        -0.008417      0.001230      0.007655
      6.93467     26.98470     10.47129        -0.016590     -0.016114      0.000288
      5.41395     26.29597     11.11006         0.006026     -0.011565     -0.021668
      6.94781     26.03531     11.98288        -0.014100      0.013845     -0.031423
      6.78254     23.63354     11.90022        -0.020046     -0.012723     -0.044391
      5.23427     23.63858     11.01302         0.016485      0.007622     -0.020615
      6.65614     22.80027     10.32666        -0.010930      0.001251     -0.003650
      6.58489     27.13667      7.02943        -0.022974     -0.028288     -0.005112
      6.24774     26.31769      5.47843        -0.002104      0.011369      0.039070
      4.95317     26.49337      6.69152        -0.060277      0.010191      0.014038
      4.77593     23.82806      6.59230        -0.064812     -0.004610      0.012041
      6.08593     23.92411      5.38685        -0.004934     -0.012491      0.039791
      6.30791     22.95213      6.86778        -0.024663      0.027287     -0.007571
      0.51403     26.14390      8.56392         0.019731     -0.011691     -0.007743
      0.33940     23.59035      8.46953         0.009884      0.031056     -0.007045
      6.76677     24.90062     10.21031        -0.045954      0.016888      0.074676
      6.45120     25.03610      7.14525         0.019558      0.027096     -0.002724
      6.49762     26.10767     10.97286         0.018467      0.019143     -0.019273
      6.33468     23.69071     10.88763         0.002297     -0.014929     -0.006669
      6.03533     26.30235      6.56588         0.076832      0.002752      0.030716
      5.87415     23.88499      6.47395         0.068421     -0.038481      0.017327
 -----------------------------------------------------------------------------------
    total drift:                                0.032138      0.127846      0.079710


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7858947765 eV

  energy  without entropy=     -902.8764170972  energy(sigma->0) =     -902.81606888
 
 d Force = 0.1277067E-02[ 0.124E-03, 0.243E-02]  d Energy = 0.1222548E-02 0.545E-04
 d Force = 0.1380679E+02[ 0.138E+02, 0.138E+02]  d Ewald  = 0.1380680E+02-0.756E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  138(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3261311E-03  (-0.6271670E-01)
 number of electron     595.9999744 magnetization 
 augmentation part       -4.7224809 magnetization 

  free energy =  -0.902786223527E+03  energy without entropy=  -0.902876571266E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  138(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1382548E-02  (-0.1599273E-02)
 number of electron     595.9999744 magnetization 
 augmentation part       -4.7229580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9711
  0.9711

  free energy =  -0.902787606074E+03  energy without entropy=  -0.902879228032E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  138(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.4118931E-04  (-0.4494253E-04)
 number of electron     595.9999744 magnetization 
 augmentation part       -4.7244989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9948
  1.1884  0.8012

  free energy =  -0.902787564885E+03  energy without entropy=  -0.902875814353E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  138(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.2295301E-04  (-0.3340400E-04)
 number of electron     595.9999744 magnetization 
 augmentation part       -4.7220426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2019
  2.2476  1.0046  0.3536

  free energy =  -0.902787587838E+03  energy without entropy=  -0.902880918648E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  138(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.8698354E-04  (-0.1825650E-04)
 number of electron     595.9999744 magnetization 
 augmentation part       -4.7233584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1763
  2.3685  0.9901  0.9901  0.3567

  free energy =  -0.902787500855E+03  energy without entropy=  -0.902878114970E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  138(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.8658208E-05  (-0.6258364E-05)
 number of electron     595.9999744 magnetization 
 augmentation part       -4.7233584 magnetization 

  free energy =  -0.902787509513E+03  energy without entropy=  -0.902878069768E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6447       2 -87.6442       3 -87.6435       4 -87.6432       5 -88.0259
       6 -88.0279       7 -88.0214       8 -88.0252       9 -87.6302      10 -87.6314
      11 -87.6287      12 -87.6293      13 -87.6528      14 -87.6541      15 -87.6525
      16 -87.6539      17 -87.6446      18 -87.6444      19 -87.6436      20 -87.6432
      21 -88.0217      22 -88.0220      23 -88.0193      24 -88.0221      25 -87.6284
      26 -87.6266      27 -87.6292      28 -87.6269      29 -87.6527      30 -87.6540
      31 -87.6511      32 -87.6536      33 -87.6438      34 -87.6442      35 -87.6431
      36 -87.6430      37 -88.0227      38 -88.0278      39 -88.0191      40 -88.0239
      41 -87.6293      42 -87.6260      43 -87.6303      44 -87.6256      45 -87.6529
      46 -87.6526      47 -87.6538      48 -87.6538      49 -87.6435      50 -87.6429
      51 -87.6442      52 -87.6435      53 -88.0213      54 -88.0180      55 -88.0281
      56 -88.0212      57 -87.6268      58 -87.6289      59 -87.6292      60 -87.6296
      61 -87.6496      62 -87.6499      63 -87.6536      64 -87.6538      65 -87.6427
      66 -87.6427      67 -87.6432      68 -87.6441      69 -88.0143      70 -88.0206
      71 -88.0165      72 -88.0200      73 -87.6280      74 -87.6237      75 -87.6294
      76 -87.6304      77 -87.6496      78 -87.6515      79 -87.6519      80 -87.6541
      81 -87.6427      82 -87.6427      83 -87.6437      84 -87.6433      85 -88.0168
      86 -88.0205      87 -88.0171      88 -88.0223      89 -87.6296      90 -87.6263
      91 -87.6297      92 -87.6263      93 -87.6509      94 -87.6518      95 -87.6533
      96 -87.6517      97 -86.2167      98 -74.8242      99 -74.8201     100 -74.8214
     101 -74.8148     102 -74.8308     103 -74.8231     104 -74.8170     105 -74.8190
     106 -74.8257     107 -74.8206     108 -74.8150     109 -74.8205     110 -74.8254
     111 -74.8110     112 -74.8146     113 -74.8152     114 -74.8258     115 -74.8177
     116 -74.8189     117 -74.8293     118 -74.8158     119 -74.8173     120 -74.8123
     121 -74.8165     122 -38.2152     123 -38.2012     124 -38.2087     125 -38.2038
     126 -38.2196     127 -38.2138     128 -38.2080     129 -38.2055     130 -38.2166
     131 -38.2097     132 -38.2055     133 -38.2021     134 -38.2250     135 -38.2017
     136 -38.2014     137 -38.1992     138 -38.2141     139 -38.2132     140 -38.2160
     141 -38.2071     142 -38.2059     143 -38.2003     144 -38.1942     145 -38.2123
     146 -34.9782     147 -34.6885     148 -34.7586     149 -34.7533     150 -34.6781
     151 -34.9619     152 -34.9624     153 -34.7483     154 -34.6741     155 -34.6708
     156 -34.7438     157 -34.9515     158 -33.4374     159 -33.4335     160 -66.0377
     161 -66.0346     162 -52.1098     163 -52.1017     164 -52.1014     165 -52.0950
 
 
 
 E-fermi :   2.2533     XC(G=0):  -6.8061     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5026      2.00000
      2     -19.4994      2.00000
      3     -19.4737      2.00000
      4     -19.4717      2.00000
      5     -19.4704      2.00000
      6     -19.4686      2.00000
      7     -19.0188      2.00000
      8     -19.0185      2.00000
      9     -19.0170      2.00000
     10     -19.0155      2.00000
     11     -19.0151      2.00000
     12     -19.0129      2.00000
     13     -19.0126      2.00000
     14     -19.0113      2.00000
     15     -19.0109      2.00000
     16     -19.0103      2.00000
     17     -19.0083      2.00000
     18     -19.0071      2.00000
     19     -18.6059      2.00000
     20     -18.6053      2.00000
     21     -18.6028      2.00000
     22     -18.5977      2.00000
     23     -18.5633      2.00000
     24     -18.5601      2.00000
     25     -15.4294      2.00000
     26     -15.2073      2.00000
     27     -10.5069      2.00000
     28     -10.4529      2.00000
     29     -10.2400      2.00000
     30      -9.9078      2.00000
     31      -9.7704      2.00000
     32      -9.7700      2.00000
     33      -9.4581      2.00000
     34      -9.4576      2.00000
     35      -9.4433      2.00000
     36      -9.0385      2.00000
     37      -9.0377      2.00000
     38      -8.9278      2.00000
     39      -8.7506      2.00000
     40      -8.6191      2.00000
     41      -8.6174      2.00000
     42      -8.4002      2.00000
     43      -8.3995      2.00000
     44      -8.3564      2.00000
     45      -8.2882      2.00000
     46      -8.2853      2.00000
     47      -8.2638      2.00000
     48      -8.2618      2.00000
     49      -8.1249      2.00000
     50      -8.1245      2.00000
     51      -8.1221      2.00000
     52      -8.1216      2.00000
     53      -8.1151      2.00000
     54      -8.1106      2.00000
     55      -8.1101      2.00000
     56      -8.0452      2.00000
     57      -8.0415      2.00000
     58      -8.0262      2.00000
     59      -8.0259      2.00000
     60      -8.0245      2.00000
     61      -8.0232      2.00000
     62      -8.0223      2.00000
     63      -8.0222      2.00000
     64      -7.8147      2.00000
     65      -7.8138      2.00000
     66      -7.8125      2.00000
     67      -7.8121      2.00000
     68      -7.7897      2.00000
     69      -7.7865      2.00000
     70      -7.6860      2.00000
     71      -7.4361      2.00000
     72      -7.4334      2.00000
     73      -7.3994      2.00000
     74      -7.3989      2.00000
     75      -7.3970      2.00000
     76      -7.3955      2.00000
     77      -7.2012      2.00000
     78      -7.1977      2.00000
     79      -7.1917      2.00000
     80      -7.1881      2.00000
     81      -6.9956      2.00000
     82      -6.9926      2.00000
     83      -6.9772      2.00000
     84      -6.8824      2.00000
     85      -6.8809      2.00000
     86      -6.7791      2.00000
     87      -6.7787      2.00000
     88      -6.7779      2.00000
     89      -6.7763      2.00000
     90      -6.4479      2.00000
     91      -6.1852      2.00000
     92      -6.1834      2.00000
     93      -6.1523      2.00000
     94      -6.1520      2.00000
     95      -6.1276      2.00000
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    294       0.6023      2.00000
    295       0.6496      2.00000
    296       0.6515      2.00000
    297       1.5778      2.00002
    298       2.0888      1.99105
    299       2.4992     -0.07091
    300       2.5015     -0.07084
    301       2.7632     -0.00185
    302       2.7655     -0.00176
    303       3.0163     -0.00000
    304       3.0178     -0.00000
    305       3.3142     -0.00000
    306       3.3176     -0.00000
    307       3.3219     -0.00000
    308       3.3223     -0.00000
    309       3.3231     -0.00000
    310       3.3242     -0.00000
    311       3.4205     -0.00000
    312       3.4212     -0.00000
    313       3.4218     -0.00000
    314       3.4235     -0.00000
    315       3.6442     -0.00000
    316       3.6472     -0.00000
    317       3.6647     -0.00000
    318       3.6660     -0.00000
    319       3.6673     -0.00000
    320       3.6698     -0.00000
    321       3.6961     -0.00000
    322       3.6976     -0.00000
    323       3.7019     -0.00000
    324       3.7040     -0.00000
    325       3.7782     -0.00000
    326       3.7814     -0.00000
    327       3.7817     -0.00000
    328       3.7837     -0.00000
    329       4.0657     -0.00000
    330       4.0674     -0.00000
    331       4.0679     -0.00000
    332       4.0708     -0.00000
    333       4.1142     -0.00000
    334       4.1158     -0.00000
    335       4.2084     -0.00000
    336       4.2102     -0.00000
    337       4.2231     -0.00000
    338       4.2244     -0.00000
    339       4.3990     -0.00000
    340       4.3997     -0.00000
    341       4.4011     -0.00000
    342       4.4025     -0.00000
    343       4.4960     -0.00000
    344       4.4965     -0.00000
    345       4.4974     -0.00000
    346       4.4984     -0.00000
    347       4.4991     -0.00000
    348       4.5005     -0.00000
    349       4.5502     -0.00000
    350       4.5518     -0.00000
    351       4.5524     -0.00000
    352       4.5527     -0.00000
    353       4.5910     -0.00000
    354       4.5981     -0.00000
    355       4.8265     -0.00000
    356       4.8289     -0.00000
    357       4.8305     -0.00000
    358       4.8317     -0.00000
    359       4.9563     -0.00000
    360       4.9602     -0.00000
    361       4.9975     -0.00000
    362       4.9980     -0.00000
    363       4.9981     -0.00000
    364       4.9984     -0.00000
    365       5.0020     -0.00000
    366       5.0048     -0.00000
    367       5.1302     -0.00000
    368       5.1317     -0.00000
    369       5.1328     -0.00000
    370       5.1345     -0.00000
    371       5.1514     -0.00000
    372       5.1578     -0.00000
    373       5.3167     -0.00000
    374       5.3248     -0.00000
    375       5.3621     -0.00000
    376       5.3642     -0.00000
    377       5.3663     -0.00000
    378       5.3669     -0.00000
    379       5.4194     -0.00000
    380       5.4202     -0.00000
    381       5.4217     -0.00000
    382       5.4233     -0.00000
    383       5.6515     -0.00000
    384       5.6524     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.863  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23629.11799-33682.48267 23996.61244    51.00061   -55.39038   101.82403
  Hartree 30492.51206-24519.37138 29761.48989    32.21776   -50.08199    72.22538
  E(xc)   -2173.79712 -2177.07315 -2170.78809     0.06528     0.00207     0.06574
  Local  -61545.45003 50694.69593-61096.27302   -80.90184   105.42823  -171.94905
  n-local  2965.31150  2971.43324  2981.97034     0.55578     0.11152     0.82781
  augment  -398.26239  -385.39072  -397.61011    -0.10561     0.01841    -0.09007
  Kinetic  6762.74906  6814.47318  6611.11548    -2.62319    -0.37803    -2.89334
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.4679229    -21.3645579    -51.1320560      0.2087958     -0.2901711      0.0104924
  in kB       -2.4253868     -9.4765996    -22.6804608      0.0926148     -0.1287101      0.0046541
  external PRESSURE =     -11.5274824 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.255E-02 0.275E+02 0.170E+01   0.268E-02 -.275E+02 -.174E+01   0.264E-02 -.466E-01 0.657E-01   -.252E-04 0.430E-03 -.360E-04
   -.686E-02 -.161E+02 0.171E+01   0.619E-02 0.161E+02 -.168E+01   0.790E-03 0.571E-01 -.663E-01   -.220E-04 -.497E-03 -.740E-04
   0.473E-02 0.274E+02 0.159E+01   -.569E-02 -.274E+02 -.155E+01   0.282E-02 -.546E-01 -.750E-01   0.123E-03 0.343E-03 -.162E-03
   0.153E-02 -.165E+02 0.807E+00   -.121E-02 0.164E+02 -.847E+00   0.434E-04 0.581E-01 0.707E-01   0.802E-04 -.531E-03 0.685E-04
   0.175E+01 -.148E+03 -.360E+02   -.172E+01 0.147E+03 0.373E+02   -.355E-01 0.137E+01 -.130E+01   0.172E-03 0.141E-02 0.425E-03
   0.238E+01 0.164E+03 0.591E+02   -.237E+01 -.162E+03 -.604E+02   -.656E-02 -.138E+01 0.131E+01   0.805E-03 -.244E-02 0.901E-03
   0.192E+01 -.143E+03 0.652E+02   -.192E+01 0.141E+03 -.665E+02   0.147E-01 0.137E+01 0.130E+01   0.619E-03 0.137E-02 0.480E-03
   0.293E+01 0.167E+03 -.475E+02   -.290E+01 -.166E+03 0.488E+02   -.101E-01 -.138E+01 -.132E+01   0.297E-03 -.689E-03 0.313E-04
   0.628E-01 0.109E+03 0.661E+01   -.508E-01 -.109E+03 -.711E+01   -.813E-02 0.299E+00 0.473E+00   0.110E-03 0.348E-03 0.309E-03
   0.234E+00 -.100E+03 0.376E+01   -.200E+00 0.101E+03 -.324E+01   -.219E-01 -.309E+00 -.507E+00   0.478E-04 -.114E-03 0.245E-03
   0.165E-01 0.107E+03 0.179E+01   -.183E-01 -.107E+03 -.126E+01   0.162E-02 0.318E+00 -.514E+00   0.453E-03 0.144E-04 -.695E-04
   0.285E+00 -.103E+03 0.479E+01   -.268E+00 0.103E+03 -.534E+01   -.166E-01 -.345E+00 0.537E+00   0.313E-03 -.388E-04 -.231E-04
   -.666E-01 -.588E+02 0.345E+01   0.526E-01 0.587E+02 -.341E+01   0.100E-01 0.837E-01 -.772E-02   0.136E-04 -.862E-03 0.260E-03
   0.649E-01 0.715E+02 0.215E+01   -.651E-01 -.714E+02 -.219E+01   0.735E-02 -.717E-01 0.413E-02   0.995E-06 0.988E-03 -.152E-03
   -.109E-01 -.573E+02 0.344E+01   0.423E-02 0.572E+02 -.348E+01   0.490E-02 0.875E-01 0.300E-02   0.175E-03 -.733E-03 -.286E-03
   0.707E-01 0.721E+02 0.974E+00   -.838E-01 -.720E+02 -.935E+00   0.151E-01 -.786E-01 -.516E-02   0.260E-03 0.101E-02 0.339E-03
   -.577E-02 0.275E+02 -.784E+00   0.447E-02 -.274E+02 0.751E+00   0.387E-02 -.580E-01 0.650E-01   -.121E-04 0.313E-03 -.243E-04
   -.104E-01 -.142E+02 0.268E+00   0.111E-01 0.142E+02 -.235E+00   0.420E-03 0.606E-01 -.621E-01   -.291E-04 -.295E-03 0.967E-05
   0.237E-02 0.276E+02 -.140E+01   -.262E-02 -.275E+02 0.144E+01   0.249E-02 -.611E-01 -.668E-01   0.148E-04 0.383E-03 -.855E-06
   -.171E-04 -.145E+02 0.121E+01   -.574E-03 0.145E+02 -.125E+01   0.226E-03 0.590E-01 0.740E-01   0.704E-04 -.344E-03 -.343E-05
   0.337E+00 -.132E+03 -.576E+02   -.356E+00 0.130E+03 0.589E+02   0.104E-01 0.139E+01 -.131E+01   0.203E-03 -.207E-03 -.251E-03
   0.178E+01 0.149E+03 0.517E+02   -.179E+01 -.148E+03 -.530E+02   0.201E-01 -.137E+01 0.130E+01   -.118E-03 -.887E-03 0.165E-03
   0.216E+01 -.140E+03 0.396E+02   -.212E+01 0.139E+03 -.409E+02   -.224E-01 0.141E+01 0.130E+01   0.575E-04 -.848E-04 -.391E-03
   0.222E+01 0.152E+03 -.467E+02   -.221E+01 -.151E+03 0.480E+02   -.960E-02 -.138E+01 -.131E+01   0.385E-03 -.533E-03 0.369E-03
   0.149E+00 0.105E+03 -.331E-01   -.119E+00 -.105E+03 -.495E+00   -.347E-01 0.316E+00 0.509E+00   0.241E-04 -.193E-04 -.313E-03
   -.904E-01 -.892E+02 -.117E+01   0.117E+00 0.895E+02 0.169E+01   -.179E-01 -.284E+00 -.526E+00   -.751E-04 0.189E-03 0.476E-03
   0.217E+00 0.106E+03 -.589E+01   -.198E+00 -.107E+03 0.641E+01   -.219E-01 0.317E+00 -.497E+00   0.298E-03 -.880E-04 -.121E-03
   0.139E+00 -.911E+02 0.649E+01   -.117E+00 0.914E+02 -.701E+01   -.198E-01 -.330E+00 0.500E+00   0.437E-03 0.478E-03 0.325E-03
   -.897E-01 -.553E+02 -.161E+01   0.742E-01 0.553E+02 0.164E+01   0.117E-01 0.396E-01 0.228E-01   0.265E-04 -.312E-03 0.583E-04
   -.111E-01 0.689E+02 0.244E+00   -.515E-02 -.688E+02 -.278E+00   0.165E-01 -.711E-01 0.268E-02   -.878E-04 0.609E-03 -.145E-03
   -.533E-02 -.565E+02 -.270E+01   -.215E-02 0.564E+02 0.268E+01   0.725E-02 0.378E-01 -.240E-01   0.417E-04 -.570E-03 -.405E-03
   0.103E+00 0.692E+02 0.115E+01   -.962E-01 -.691E+02 -.112E+01   0.260E-02 -.714E-01 0.200E-02   0.162E-03 0.607E-03 0.193E-03
   -.828E-03 0.278E+02 -.101E+01   -.119E-02 -.278E+02 0.976E+00   0.364E-02 -.590E-01 0.756E-01   -.422E-04 0.395E-03 0.915E-04
   -.759E-02 -.158E+02 -.189E+01   0.683E-02 0.157E+02 0.192E+01   0.121E-02 0.623E-01 -.687E-01   -.219E-04 -.401E-03 0.783E-04
   0.769E-02 0.278E+02 -.100E+00   -.656E-02 -.277E+02 0.139E+00   0.189E-02 -.489E-01 -.763E-01   0.542E-04 0.441E-03 -.982E-05
   -.186E-04 -.152E+02 -.211E+01   0.104E-02 0.151E+02 0.207E+01   -.335E-03 0.523E-01 0.792E-01   -.149E-04 -.359E-03 0.438E-04
   0.227E+01 -.159E+03 -.602E+02   -.227E+01 0.158E+03 0.615E+02   -.985E-02 0.139E+01 -.134E+01   -.183E-03 -.113E-02 0.281E-03
   0.258E+01 0.163E+03 0.434E+02   -.258E+01 -.162E+03 -.447E+02   -.822E-02 -.138E+01 0.135E+01   -.534E-05 0.445E-03 -.342E-03
   0.268E+01 -.162E+03 0.502E+02   -.266E+01 0.161E+03 -.515E+02   -.204E-01 0.138E+01 0.128E+01   0.707E-04 -.105E-02 -.379E-03
   0.256E+01 0.159E+03 -.604E+02   -.254E+01 -.158E+03 0.617E+02   -.186E-01 -.139E+01 -.132E+01   0.234E-03 -.483E-03 -.423E-03
   0.289E+00 0.112E+03 -.203E+00   -.256E+00 -.112E+03 -.305E+00   -.268E-01 0.281E+00 0.497E+00   -.132E-03 0.941E-04 -.188E-03
   0.158E+00 -.993E+02 -.873E+01   -.130E+00 0.997E+02 0.927E+01   -.109E-01 -.302E+00 -.503E+00   -.121E-03 -.930E-04 0.721E-04
   0.186E+00 0.113E+03 -.235E+01   -.182E+00 -.113E+03 0.286E+01   -.798E-02 0.294E+00 -.480E+00   0.427E-03 -.153E-03 -.276E-03
   0.164E+00 -.959E+02 -.517E+01   -.155E+00 0.962E+02 0.461E+01   -.169E-01 -.303E+00 0.538E+00   0.234E-03 0.666E-04 -.341E-03
   -.355E-01 -.609E+02 -.239E+01   0.257E-01 0.608E+02 0.241E+01   0.757E-02 0.517E-01 0.308E-01   -.481E-04 -.885E-03 0.155E-03
   0.388E-01 0.714E+02 -.197E+01   -.459E-01 -.713E+02 0.193E+01   0.879E-02 -.600E-01 -.652E-02   -.962E-05 0.711E-03 0.839E-05
   -.417E-02 -.616E+02 -.305E+00   -.507E-02 0.615E+02 0.271E+00   0.933E-02 0.888E-01 -.670E-02   0.521E-04 -.816E-03 -.265E-03
   0.310E-01 0.706E+02 -.248E+01   -.436E-01 -.705E+02 0.252E+01   0.143E-01 -.895E-01 0.594E-02   0.102E-03 0.698E-03 0.287E-03
   0.709E-02 0.275E+02 0.169E+01   -.755E-02 -.275E+02 -.173E+01   0.263E-02 -.459E-01 0.689E-01   0.440E-04 0.254E-03 -.177E-03
   0.521E-02 -.161E+02 0.172E+01   -.591E-02 0.161E+02 -.168E+01   0.416E-03 0.557E-01 -.695E-01   0.265E-04 -.466E-03 0.430E-04
   -.221E-02 0.274E+02 0.159E+01   0.845E-03 -.274E+02 -.155E+01   0.308E-02 -.511E-01 -.736E-01   -.111E-03 0.345E-03 -.146E-03
   -.234E-02 -.165E+02 0.809E+00   0.143E-02 0.164E+02 -.847E+00   0.952E-03 0.572E-01 0.698E-01   -.796E-04 -.577E-03 0.459E-04
   0.417E+01 -.149E+03 -.371E+02   -.413E+01 0.148E+03 0.383E+02   -.297E-01 0.137E+01 -.129E+01   -.392E-03 0.102E-03 0.398E-04
   0.331E+01 0.164E+03 0.594E+02   -.327E+01 -.163E+03 -.607E+02   -.222E-01 -.137E+01 0.133E+01   -.372E-03 0.136E-02 -.170E-03
   0.321E+01 -.140E+03 0.657E+02   -.321E+01 0.138E+03 -.671E+02   -.471E-02 0.144E+01 0.140E+01   -.203E-03 0.181E-02 0.976E-03
   0.248E+01 0.167E+03 -.472E+02   -.252E+01 -.166E+03 0.486E+02   0.179E-01 -.139E+01 -.133E+01   -.406E-03 0.152E-03 0.704E-04
   0.252E+00 0.109E+03 0.636E+01   -.244E+00 -.109E+03 -.693E+01   -.168E-01 0.270E+00 0.587E+00   0.809E-04 -.160E-03 -.116E-03
   0.465E+00 -.101E+03 0.377E+01   -.441E+00 0.101E+03 -.320E+01   -.186E-01 -.312E+00 -.568E+00   -.116E-04 0.541E-03 0.532E-03
   0.331E+00 0.106E+03 0.184E+01   -.290E+00 -.107E+03 -.131E+01   -.410E-01 0.330E+00 -.513E+00   -.454E-03 -.745E-04 -.160E-04
   0.397E+00 -.103E+03 0.487E+01   -.355E+00 0.103E+03 -.542E+01   -.325E-01 -.347E+00 0.547E+00   -.351E-03 0.154E-03 0.761E-04
   0.368E-01 -.587E+02 0.341E+01   -.450E-01 0.587E+02 -.339E+01   0.761E-02 0.466E-01 0.137E-01   0.138E-04 -.645E-03 0.129E-03
   0.116E+00 0.712E+02 0.225E+01   -.114E+00 -.712E+02 -.226E+01   0.521E-02 0.273E-02 -.419E-01   0.126E-03 0.622E-03 0.741E-04
   0.989E-03 -.572E+02 0.340E+01   -.110E-01 0.571E+02 -.346E+01   0.881E-02 0.987E-01 0.198E-01   -.199E-03 -.773E-03 -.168E-03
   0.722E-02 0.720E+02 0.102E+01   -.200E-01 -.719E+02 -.978E+00   0.172E-01 -.752E-01 -.107E-01   -.316E-03 0.964E-03 0.133E-03
   0.757E-02 0.275E+02 -.794E+00   -.679E-02 -.274E+02 0.751E+00   0.231E-02 -.547E-01 0.711E-01   0.115E-04 0.281E-03 -.451E-04
   0.103E-01 -.142E+02 0.279E+00   -.105E-01 0.142E+02 -.237E+00   0.553E-03 0.561E-01 -.681E-01   0.243E-04 -.212E-03 0.103E-04
   -.416E-02 0.276E+02 -.140E+01   0.603E-03 -.275E+02 0.144E+01   0.483E-02 -.554E-01 -.680E-01   -.214E-04 0.404E-03 -.151E-04
   -.208E-02 -.145E+02 0.122E+01   0.526E-04 0.144E+02 -.125E+01   0.195E-02 0.614E-01 0.716E-01   -.688E-04 -.310E-03 -.280E-04
   0.517E+01 -.134E+03 -.577E+02   -.515E+01 0.133E+03 0.590E+02   -.300E-01 0.139E+01 -.132E+01   -.193E-03 -.192E-03 -.109E-02
   0.382E+01 0.150E+03 0.520E+02   -.379E+01 -.149E+03 -.533E+02   -.146E-01 -.138E+01 0.131E+01   0.113E-03 -.407E-03 -.349E-04
   0.365E+01 -.136E+03 0.382E+02   -.364E+01 0.135E+03 -.396E+02   0.172E-02 0.138E+01 0.134E+01   -.104E-03 -.336E-03 -.388E-03
   0.300E+01 0.151E+03 -.463E+02   -.299E+01 -.149E+03 0.477E+02   -.260E-01 -.139E+01 -.135E+01   -.185E-03 -.111E-02 -.606E-04
   0.408E+00 0.105E+03 -.606E-01   -.390E+00 -.105E+03 -.487E+00   -.238E-01 0.301E+00 0.530E+00   0.720E-04 -.165E-03 -.240E-03
   0.651E+00 -.896E+02 -.954E+00   -.640E+00 0.899E+02 0.153E+01   -.392E-02 -.293E+00 -.588E+00   0.689E-04 0.515E-03 0.161E-03
   0.303E+00 0.106E+03 -.600E+01   -.272E+00 -.107E+03 0.653E+01   -.254E-01 0.305E+00 -.507E+00   -.349E-03 -.326E-04 -.224E-03
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.578E+00 -.121E+01   -.163E-12 -.372E-11 -.583E-12   -.465E+03 0.730E+00 0.130E+01   0.123E-01 -.163E-01 -.616E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002536     -0.002553      0.031322
      0.00000     12.39458      3.05075        -0.000110      0.015029     -0.032748
      1.93346     10.46111      5.78509         0.001772     -0.012060     -0.034558
      1.93346     12.39458      1.68358         0.000233      0.015406      0.030315
      0.03395     18.24450      4.40898        -0.002539      0.013915      0.009740
      0.03621      4.60766      3.06374        -0.000716     -0.005224     -0.024261
      1.96337     18.24795      5.80080         0.016335     -0.015109      0.007129
      1.96526      4.60627      1.66860         0.018294      0.012696      0.009655
      0.01192      6.58798      4.40689         0.003797      0.004476     -0.026806
     -0.00252     16.26796      3.06251         0.012097     -0.016052      0.013365
      1.94694      6.58906      5.79459         0.000048     -0.005276      0.015241
      1.93308     16.26672      1.67391         0.001275     -0.010715     -0.012221
      0.00000     14.32804      4.41792        -0.004187     -0.007106      0.033475
      0.00000      8.52765      3.05075         0.006850      0.019066     -0.038676
      1.93346     14.32804      5.78509        -0.001758     -0.011131     -0.033710
      1.93346      8.52765      1.68358         0.002044      0.021597      0.033795
      0.00000     10.46111      9.88659         0.002353     -0.013164      0.031003
      0.00000     12.39458      8.51942         0.000851      0.014053     -0.029909
      1.93346     10.46111     11.25376         0.002050     -0.016209     -0.027626
      1.93346     12.39458      7.15225        -0.000503      0.016755      0.031820
      0.02921     18.24572      9.87577        -0.008511      0.003883      0.017805
      0.03691      4.61059      8.52804         0.012817      0.005048     -0.002322
      1.96093     18.24232     11.26627         0.016107     -0.000811     -0.000440
      1.97006      4.60941      7.13917         0.000035      0.005224     -0.003025
      0.00530      6.58762      9.87434        -0.005444      0.001674     -0.019845
     -0.00169     16.26592      8.53403         0.008592      0.014272     -0.003149
      1.93912      6.58764     11.26437        -0.002412     -0.002475      0.023552
      1.93266     16.26705      7.14367         0.002954     -0.008658     -0.024113
      0.00000     14.32804      9.88659        -0.004007     -0.034322      0.052419
      0.00000      8.52765      8.51942        -0.000020      0.014353     -0.032220
      1.93346     14.32804     11.25376        -0.000394     -0.036917     -0.038643
      1.93346      8.52765      7.15225         0.009599      0.024428      0.034032
      0.00000     10.46111     15.35526         0.001361     -0.014322      0.041065
      0.00000     12.39458     13.98809         0.000220      0.015910     -0.033894
      1.93346     10.46111      0.31642         0.002859     -0.005388     -0.038201
      1.93346     12.39458     12.62092         0.000466      0.012219      0.036761
      0.03338     18.24412     15.34464        -0.008803     -0.018332     -0.009430
      0.03902      4.60712     13.99827        -0.003407      0.008109     -0.004190
      1.96607     18.24212      0.32726         0.002655      0.003924     -0.001049
      1.97089      4.60762     12.60809         0.001367      0.010782     -0.004691
      0.00694      6.58792     15.34250         0.005602     -0.011057     -0.012829
     -0.00043     16.26552     13.99931         0.016906      0.001170      0.030111
      1.94108      6.58906      0.32587        -0.003199     -0.015408      0.031114
      1.93412     16.26402     12.61033        -0.007877      0.010078     -0.020398
      0.00000     14.32804     15.35526        -0.002529     -0.024852      0.052881
      0.00000      8.52765     13.98809         0.001431      0.024529     -0.044254
      1.93346     14.32804      0.31642        -0.000069     -0.011151     -0.041442
      1.93346      8.52765     12.62092         0.001652      0.007786      0.044807
      3.86693     10.46111      4.41792         0.002001     -0.001469      0.028546
      3.86693     12.39458      3.05075        -0.000472      0.014750     -0.029905
      5.80039     10.46111      5.78509         0.001394     -0.012424     -0.036631
      5.80039     12.39458      1.68358        -0.000249      0.016386      0.031911
      3.89967     18.24386      4.41572         0.002782      0.010933     -0.017578
      3.90102      4.61046      3.05398         0.015243      0.001154      0.015380
      5.83561     18.25066      5.79865        -0.014200     -0.009145      0.024152
      5.83863      4.60679      1.67201        -0.022945     -0.000286      0.005552
      3.87931      6.58916      4.39950        -0.009148     -0.018549      0.016538
      3.86612     16.26874      3.06704         0.005691     -0.020023     -0.004539
      5.81097      6.58810      5.79494        -0.001497     -0.001042      0.015160
      5.79779     16.26823      1.67112         0.009236     -0.016717     -0.002724
      3.86693     14.32804      4.41792        -0.000794     -0.020742      0.037190
      3.86693      8.52765      3.05075         0.007424      0.052762     -0.055331
      5.80039     14.32804      5.78509        -0.001628     -0.006308     -0.035160
      5.80039      8.52765      1.68358         0.003850      0.021458      0.034659
      3.86693     10.46111      9.88659         0.002894     -0.013152      0.028103
      3.86693     12.39458      8.51942         0.000175      0.012865     -0.025941
      5.80039     10.46111     11.25376         0.001039     -0.016818     -0.028582
      5.80039     12.39458      7.15225        -0.000359      0.018431      0.035095
      3.89632     18.23913      9.88093        -0.004581      0.009726     -0.005273
      3.90437      4.61233      8.52534         0.010532      0.002740      0.007371
      5.83058     18.24462     11.26498         0.010829     -0.010625      0.005609
      5.83909      4.60975      7.14022        -0.014478      0.007488     -0.013066
      3.87314      6.58854      9.87353        -0.005763     -0.007109     -0.018491
      3.86627     16.26377      8.53495         0.007688      0.014927     -0.012175
      5.80567      6.58645     11.26669         0.005116     -0.003755      0.021202
      5.79966     16.26964      7.14110         0.004742     -0.019829     -0.005966
      3.86693     14.32804      9.88659        -0.000452     -0.053647      0.054398
      3.86693      8.52765      8.51942         0.002395      0.027160     -0.032044
      5.80039     14.32804     11.25376        -0.000323     -0.032200     -0.038062
      5.80039      8.52765      7.15225         0.004754      0.022560      0.032217
      3.86693     10.46111     15.35526         0.000661     -0.013726      0.038546
      3.86693     12.39458     13.98809        -0.000223      0.015917     -0.031811
      5.80039     10.46111      0.31642         0.003353     -0.006345     -0.039705
      5.80039     12.39458     12.62092         0.000090      0.013778      0.038631
      3.89970     18.24204     15.34664        -0.007997     -0.010658     -0.019568
      3.90323      4.61021     13.99657         0.004080      0.005845      0.002323
      5.83316     18.24379      0.32490         0.017891     -0.001363      0.003278
      5.83839      4.60574     12.61235         0.006430      0.023584     -0.018330
      3.87640      6.58897     15.34305        -0.007215     -0.015788     -0.014268
      3.86839     16.26523     13.99979         0.000126     -0.000659      0.025595
      5.80884      6.58657      0.32932         0.001095      0.010457      0.013976
      5.80144     16.26583     12.60908        -0.004972      0.006773     -0.018607
      3.86693     14.32804     15.35526         0.000176     -0.033411      0.049695
      3.86693      8.52765     13.98809         0.007261      0.032002     -0.041389
      5.80039     14.32804      0.31642        -0.005117     -0.013651     -0.044022
      5.80039      8.52765     12.62092         0.001464      0.012806      0.044438
      7.39657     24.91708      8.59478         0.060670     -0.029915     -0.013666
      0.11877      3.30205      4.13849        -0.005199      0.002058     -0.005487
      2.05197      3.30262      0.59172        -0.015862      0.002437      0.003469
      0.11935      3.30679      9.60416        -0.003338     -0.011302      0.010806
      2.04995      3.30673      6.06084         0.008585      0.000718      0.009520
      0.12306      3.30340     15.07597        -0.011186     -0.004188     -0.002742
      2.05467      3.30593     11.52932         0.001697     -0.010748     -0.003186
      3.98780      3.31403      4.13978        -0.003819     -0.015912     -0.009432
      5.91910      3.30352      0.59410        -0.005930     -0.004742     -0.008252
      3.99256      3.31248      9.60642        -0.009593     -0.017306      0.004041
      5.92053      3.30558      6.06322        -0.000283      0.004792      0.003145
      3.98372      3.30851     15.07580         0.002705     -0.009090     -0.000945
      5.92178      3.30751     11.52943        -0.008281     -0.005185     -0.002774
      0.12046     19.54901      3.33366        -0.011291      0.011679     -0.012620
      2.04559     19.54977      6.87885         0.004780      0.007811     -0.007385
      0.11077     19.55233      8.80210        -0.002414     -0.002133      0.003284
      2.05043     19.54139     12.34837        -0.007892      0.009302     -0.007543
      0.11686     19.54772     14.26713        -0.005758      0.006710     -0.003301
      2.05021     19.54506      1.40404         0.004057      0.015888      0.005138
      3.98774     19.53904      3.32931        -0.004453      0.029846      0.000752
      5.91739     19.55522      6.87732        -0.004871     -0.008273     -0.012411
      3.98445     19.54035      8.80072         0.000366      0.009485      0.004714
      5.91428     19.54861     12.34226        -0.004414      0.000801     -0.000920
      3.98261     19.54201     14.26603         0.003052      0.019710     -0.005005
      5.91961     19.54582      1.40255        -0.004271      0.014359      0.006753
      7.09391      3.22326      4.78836         0.001258      0.007338      0.005809
      1.29524      3.22346     -0.06142         0.005419      0.009527      0.006845
      7.09622      3.23007     10.25676         0.009778      0.005953     -0.002627
      1.29094      3.22743      5.41139         0.003262      0.006233     -0.006715
      7.09838      3.22286     15.72564        -0.006519      0.010716     -0.000296
      1.29822      3.22811     10.87671        -0.001639      0.006052      0.002186
      3.22913      3.23535      4.78924        -0.011478      0.000126      0.006217
      5.15922      3.22666     -0.05521         0.016616      0.008073      0.002356
      3.23507      3.23254     10.25736        -0.005518      0.000968     -0.000838
      5.16312      3.23042      5.41151        -0.006874      0.007198     -0.005573
      3.22531      3.23248     15.72629        -0.001254     -0.001072      0.007997
      5.16602      3.23756     10.87419         0.000873     -0.004518      0.005063
      7.09748     19.62925      2.68242         0.000433     -0.010522     -0.001852
      1.28821     19.63260      7.52953         0.001570     -0.008850     -0.000044
      7.09088     19.62803      8.14534         0.001535     -0.008917      0.009088
      1.29462     19.62187     13.00196        -0.005509     -0.009811     -0.008329
      7.09456     19.62697     13.61434        -0.004413     -0.011031      0.004650
      1.29462     19.62485      2.05701        -0.001734     -0.009609     -0.000045
      3.23086     19.61876      2.67812        -0.010595     -0.006375     -0.001118
      5.16299     19.62533      7.53406        -0.013173     -0.008624     -0.010717
      3.22560     19.62382      8.15221        -0.007805     -0.003960     -0.007845
      5.15871     19.62005     12.99719         0.000315      0.003929     -0.000466
      3.22678     19.61799     13.61181        -0.005404     -0.008027      0.002584
      5.16404     19.61957      2.05618        -0.007572      0.000123      0.007184
      6.93850     26.98302     10.46999        -0.010647     -0.002022     -0.005388
      5.41355     26.29748     11.10112         0.005660     -0.010276     -0.021173
      6.94175     26.03550     11.98199        -0.004591      0.012464     -0.015461
      6.77618     23.63354     11.89941        -0.006023     -0.013880     -0.019144
      5.23391     23.63661     11.00416         0.005956      0.006207     -0.019917
      6.66043     22.80001     10.32598        -0.011067     -0.001986     -0.004037
      6.58743     27.13564      7.03003        -0.012481     -0.019235      0.001916
      6.24245     26.31806      5.48024         0.002503      0.007129      0.044313
      4.95308     26.49432      6.69944        -0.011079      0.000393      0.008762
      4.77543     23.82636      6.59968        -0.020772     -0.001084      0.007942
      6.08021     23.92426      5.38827         0.001188     -0.009508      0.041662
      6.30991     22.95212      6.86760        -0.013457      0.014175      0.000304
      0.51713     26.14279      8.56289         0.019279     -0.009384     -0.008844
      0.34304     23.59062      8.46827         0.009409      0.025961     -0.008737
      6.76943     24.89996     10.20987        -0.030044      0.011447      0.036050
      6.45276     25.03596      7.14584         0.024817      0.003003     -0.014951
      6.49775     26.10751     10.96991        -0.002045      0.014169     -0.021473
      6.33470     23.69001     10.88507        -0.005184     -0.012942     -0.026699
      6.03628     26.30160      6.56902        -0.004594      0.033978      0.011112
      5.87465     23.88469      6.47652        -0.002129     -0.033480      0.007140
 -----------------------------------------------------------------------------------
    total drift:                                0.034543      0.134909      0.086453


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7875095128 eV

  energy  without entropy=     -902.8780697683  energy(sigma->0) =     -902.81769626
 
 d Force = 0.1647563E-02[ 0.108E-02, 0.222E-02]  d Energy = 0.1614736E-02 0.328E-04
 d Force = 0.1008468E+02[ 0.101E+02, 0.101E+02]  d Ewald  = 0.1008468E+02 0.100E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001615  1 .order   -0.001648   -0.002220   -0.001076
  (g-gl).g = 0.574E-02      g.g   = 0.585E-02  gl.gl    = 0.526E-02
 g(Force)  = 0.585E-02   g(Stress)= 0.000E+00 ortho     = 0.182E-03
 gamma     =   1.09033
 trial     =   0.36669
 opt step  =   0.71146  (harmonic =   0.71146) maximal distance =0.01537022
 next E    =  -902.788048   (d E  =  -0.00215)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  139(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.6275330E-03  (-0.5546087E-01)
 number of electron     595.9999740 magnetization 
 augmentation part       -4.7237284 magnetization 

  free energy =  -0.902786873322E+03  energy without entropy=  -0.902877216695E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  139(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1226115E-02  (-0.1424691E-02)
 number of electron     595.9999740 magnetization 
 augmentation part       -4.7239494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9715
  0.9715

  free energy =  -0.902788099437E+03  energy without entropy=  -0.902879675337E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  139(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.3193833E-04  (-0.4112622E-04)
 number of electron     595.9999740 magnetization 
 augmentation part       -4.7254465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9815
  1.1722  0.7908

  free energy =  -0.902788067499E+03  energy without entropy=  -0.902876378165E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  139(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1430084E-04  (-0.2962460E-04)
 number of electron     595.9999740 magnetization 
 augmentation part       -4.7231932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1980
  2.2347  1.0068  0.3524

  free energy =  -0.902788081800E+03  energy without entropy=  -0.902881201019E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  139(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.7299195E-04  (-0.1681191E-04)
 number of electron     595.9999740 magnetization 
 augmentation part       -4.7243711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1546
  2.3622  0.9505  0.9505  0.3555

  free energy =  -0.902788008808E+03  energy without entropy=  -0.902878589972E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  139(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.7050745E-05  (-0.5765943E-05)
 number of electron     595.9999740 magnetization 
 augmentation part       -4.7243711 magnetization 

  free energy =  -0.902788015858E+03  energy without entropy=  -0.902878571439E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6457       2 -87.6452       3 -87.6444       4 -87.6440       5 -88.0267
       6 -88.0284       7 -88.0224       8 -88.0259       9 -87.6315      10 -87.6328
      11 -87.6298      12 -87.6306      13 -87.6539      14 -87.6554      15 -87.6535
      16 -87.6551      17 -87.6453      18 -87.6453      19 -87.6441      20 -87.6440
      21 -88.0222      22 -88.0233      23 -88.0196      24 -88.0236      25 -87.6293
      26 -87.6273      27 -87.6299      28 -87.6280      29 -87.6536      30 -87.6546
      31 -87.6519      32 -87.6545      33 -87.6445      34 -87.6448      35 -87.6438
      36 -87.6435      37 -88.0238      38 -88.0271      39 -88.0203      40 -88.0233
      41 -87.6296      42 -87.6271      43 -87.6314      44 -87.6266      45 -87.6536
      46 -87.6533      47 -87.6547      48 -87.6544      49 -87.6441      50 -87.6435
      51 -87.6450      52 -87.6443      53 -88.0218      54 -88.0188      55 -88.0285
      56 -88.0215      57 -87.6274      58 -87.6295      59 -87.6298      60 -87.6304
      61 -87.6504      62 -87.6507      63 -87.6546      64 -87.6548      65 -87.6432
      66 -87.6434      67 -87.6438      68 -87.6449      69 -88.0152      70 -88.0211
      71 -88.0170      72 -88.0204      73 -87.6284      74 -87.6240      75 -87.6299
      76 -87.6311      77 -87.6504      78 -87.6520      79 -87.6528      80 -87.6550
      81 -87.6434      82 -87.6434      83 -87.6444      84 -87.6439      85 -88.0180
      86 -88.0202      87 -88.0178      88 -88.0216      89 -87.6299      90 -87.6272
      91 -87.6302      92 -87.6272      93 -87.6518      94 -87.6523      95 -87.6542
      96 -87.6524      97 -86.2170      98 -74.8270      99 -74.8183     100 -74.8204
     101 -74.8172     102 -74.8277     103 -74.8210     104 -74.8184     105 -74.8162
     106 -74.8255     107 -74.8219     108 -74.8132     109 -74.8156     110 -74.8237
     111 -74.8111     112 -74.8151     113 -74.8121     114 -74.8217     115 -74.8143
     116 -74.8193     117 -74.8300     118 -74.8171     119 -74.8139     120 -74.8112
     121 -74.8135     122 -38.2155     123 -38.2043     124 -38.2178     125 -38.2024
     126 -38.2159     127 -38.2079     128 -38.2059     129 -38.2011     130 -38.2164
     131 -38.2014     132 -38.2009     133 -38.1943     134 -38.2298     135 -38.2002
     136 -38.2024     137 -38.1982     138 -38.2162     139 -38.2121     140 -38.2207
     141 -38.2037     142 -38.2077     143 -38.1971     144 -38.1972     145 -38.2099
     146 -34.9796     147 -34.6838     148 -34.7612     149 -34.7591     150 -34.6767
     151 -34.9602     152 -34.9689     153 -34.7496     154 -34.6593     155 -34.6599
     156 -34.7480     157 -34.9604     158 -33.4381     159 -33.4363     160 -66.0345
     161 -66.0437     162 -52.1058     163 -52.0979     164 -52.1059     165 -52.1003
 
 
 
 E-fermi :   2.2530     XC(G=0):  -6.8057     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4997      2.00000
      2     -19.4973      2.00000
      3     -19.4708      2.00000
      4     -19.4687      2.00000
      5     -19.4677      2.00000
      6     -19.4672      2.00000
      7     -19.0186      2.00000
      8     -19.0185      2.00000
      9     -19.0152      2.00000
     10     -19.0129      2.00000
     11     -19.0109      2.00000
     12     -19.0107      2.00000
     13     -19.0105      2.00000
     14     -19.0094      2.00000
     15     -19.0082      2.00000
     16     -19.0072      2.00000
     17     -19.0072      2.00000
     18     -19.0046      2.00000
     19     -18.6044      2.00000
     20     -18.6038      2.00000
     21     -18.6012      2.00000
     22     -18.5963      2.00000
     23     -18.5617      2.00000
     24     -18.5586      2.00000
     25     -15.4368      2.00000
     26     -15.2136      2.00000
     27     -10.5109      2.00000
     28     -10.4570      2.00000
     29     -10.2403      2.00000
     30      -9.9080      2.00000
     31      -9.7708      2.00000
     32      -9.7704      2.00000
     33      -9.4584      2.00000
     34      -9.4578      2.00000
     35      -9.4440      2.00000
     36      -9.0395      2.00000
     37      -9.0383      2.00000
     38      -8.9282      2.00000
     39      -8.7503      2.00000
     40      -8.6197      2.00000
     41      -8.6179      2.00000
     42      -8.4006      2.00000
     43      -8.3997      2.00000
     44      -8.3560      2.00000
     45      -8.2886      2.00000
     46      -8.2852      2.00000
     47      -8.2643      2.00000
     48      -8.2618      2.00000
     49      -8.1255      2.00000
     50      -8.1245      2.00000
     51      -8.1216      2.00000
     52      -8.1214      2.00000
     53      -8.1150      2.00000
     54      -8.1107      2.00000
     55      -8.1103      2.00000
     56      -8.0457      2.00000
     57      -8.0409      2.00000
     58      -8.0266      2.00000
     59      -8.0255      2.00000
     60      -8.0251      2.00000
     61      -8.0236      2.00000
     62      -8.0217      2.00000
     63      -8.0206      2.00000
     64      -7.8143      2.00000
     65      -7.8138      2.00000
     66      -7.8122      2.00000
     67      -7.8107      2.00000
     68      -7.7897      2.00000
     69      -7.7855      2.00000
     70      -7.6859      2.00000
     71      -7.4355      2.00000
     72      -7.4319      2.00000
     73      -7.3991      2.00000
     74      -7.3983      2.00000
     75      -7.3958      2.00000
     76      -7.3948      2.00000
     77      -7.1989      2.00000
     78      -7.1963      2.00000
     79      -7.1890      2.00000
     80      -7.1864      2.00000
     81      -6.9931      2.00000
     82      -6.9914      2.00000
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    279       0.0207      2.00000
    280       0.0229      2.00000
    281       0.0245      2.00000
    282       0.0257      2.00000
    283       0.1020      2.00000
    284       0.1032      2.00000
    285       0.1035      2.00000
    286       0.1055      2.00000
    287       0.4274      2.00000
    288       0.4283      2.00000
    289       0.4294      2.00000
    290       0.4297      2.00000
    291       0.5998      2.00000
    292       0.6001      2.00000
    293       0.6008      2.00000
    294       0.6017      2.00000
    295       0.6487      2.00000
    296       0.6508      2.00000
    297       1.5760      2.00002
    298       2.0888      1.99053
    299       2.4987     -0.07091
    300       2.5006     -0.07086
    301       2.7626     -0.00187
    302       2.7647     -0.00178
    303       3.0156     -0.00000
    304       3.0165     -0.00000
    305       3.3130     -0.00000
    306       3.3167     -0.00000
    307       3.3214     -0.00000
    308       3.3216     -0.00000
    309       3.3225     -0.00000
    310       3.3235     -0.00000
    311       3.4201     -0.00000
    312       3.4208     -0.00000
    313       3.4214     -0.00000
    314       3.4231     -0.00000
    315       3.6427     -0.00000
    316       3.6458     -0.00000
    317       3.6634     -0.00000
    318       3.6650     -0.00000
    319       3.6660     -0.00000
    320       3.6688     -0.00000
    321       3.6949     -0.00000
    322       3.6961     -0.00000
    323       3.7005     -0.00000
    324       3.7033     -0.00000
    325       3.7773     -0.00000
    326       3.7801     -0.00000
    327       3.7811     -0.00000
    328       3.7828     -0.00000
    329       4.0654     -0.00000
    330       4.0670     -0.00000
    331       4.0673     -0.00000
    332       4.0704     -0.00000
    333       4.1138     -0.00000
    334       4.1153     -0.00000
    335       4.2081     -0.00000
    336       4.2098     -0.00000
    337       4.2225     -0.00000
    338       4.2238     -0.00000
    339       4.3984     -0.00000
    340       4.3991     -0.00000
    341       4.4003     -0.00000
    342       4.4018     -0.00000
    343       4.4950     -0.00000
    344       4.4955     -0.00000
    345       4.4964     -0.00000
    346       4.4972     -0.00000
    347       4.4983     -0.00000
    348       4.4998     -0.00000
    349       4.5497     -0.00000
    350       4.5513     -0.00000
    351       4.5516     -0.00000
    352       4.5520     -0.00000
    353       4.5903     -0.00000
    354       4.5977     -0.00000
    355       4.8262     -0.00000
    356       4.8284     -0.00000
    357       4.8302     -0.00000
    358       4.8314     -0.00000
    359       4.9554     -0.00000
    360       4.9590     -0.00000
    361       4.9966     -0.00000
    362       4.9972     -0.00000
    363       4.9972     -0.00000
    364       4.9976     -0.00000
    365       5.0009     -0.00000
    366       5.0039     -0.00000
    367       5.1292     -0.00000
    368       5.1310     -0.00000
    369       5.1319     -0.00000
    370       5.1339     -0.00000
    371       5.1502     -0.00000
    372       5.1568     -0.00000
    373       5.3158     -0.00000
    374       5.3240     -0.00000
    375       5.3615     -0.00000
    376       5.3634     -0.00000
    377       5.3657     -0.00000
    378       5.3661     -0.00000
    379       5.4188     -0.00000
    380       5.4193     -0.00000
    381       5.4210     -0.00000
    382       5.4223     -0.00000
    383       5.6511     -0.00000
    384       5.6519     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.863  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23620.27513-33670.24084 23983.71352    50.79884   -55.67644   101.89663
  Hartree 30483.21956-24508.27815 29750.12926    32.16649   -50.17444    72.16051
  E(xc)   -2173.77905 -2177.04098 -2170.76762     0.06515    -0.00031     0.06541
  Local  -61527.31215 50671.50898-61072.13820   -80.65841   105.71985  -171.90415
  n-local  2965.43497  2971.37466  2981.89023     0.54725     0.13554     0.80720
  augment  -398.28080  -385.40043  -397.60732    -0.10551     0.02021    -0.08891
  Kinetic  6762.59199  6814.19771  6611.26557    -2.60493    -0.32578    -2.85893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.4993356    -21.5280245    -51.1635485      0.2088688     -0.3013698      0.0777468
  in kB       -2.4393204     -9.5491078    -22.6944298      0.0926472     -0.1336775      0.0344859
  external PRESSURE =     -11.5609527 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.215E-02 0.275E+02 0.171E+01   0.219E-02 -.275E+02 -.174E+01   0.268E-02 -.475E-01 0.645E-01   -.232E-04 0.483E-03 -.285E-04
   -.644E-02 -.161E+02 0.171E+01   0.578E-02 0.161E+02 -.168E+01   0.752E-03 0.573E-01 -.653E-01   -.206E-04 -.510E-03 -.706E-04
   0.779E-02 0.274E+02 0.160E+01   -.839E-02 -.274E+02 -.156E+01   0.251E-02 -.549E-01 -.745E-01   0.125E-03 0.385E-03 -.149E-03
   0.328E-02 -.165E+02 0.803E+00   -.277E-02 0.164E+02 -.842E+00   -.162E-03 0.586E-01 0.702E-01   0.783E-04 -.520E-03 0.684E-04
   0.173E+01 -.148E+03 -.358E+02   -.170E+01 0.147E+03 0.371E+02   -.363E-01 0.139E+01 -.132E+01   0.203E-03 0.151E-02 0.382E-03
   0.240E+01 0.163E+03 0.589E+02   -.239E+01 -.162E+03 -.603E+02   -.172E-01 -.137E+01 0.131E+01   0.860E-03 -.288E-02 0.127E-02
   0.194E+01 -.142E+03 0.651E+02   -.194E+01 0.141E+03 -.664E+02   0.123E-01 0.138E+01 0.132E+01   0.627E-03 0.160E-02 0.771E-03
   0.286E+01 0.167E+03 -.473E+02   -.285E+01 -.166E+03 0.487E+02   -.423E-02 -.140E+01 -.135E+01   0.345E-03 -.910E-03 -.102E-03
   0.705E-01 0.109E+03 0.661E+01   -.582E-01 -.109E+03 -.711E+01   -.861E-02 0.297E+00 0.471E+00   0.120E-03 0.405E-03 0.328E-03
   0.238E+00 -.100E+03 0.378E+01   -.205E+00 0.101E+03 -.326E+01   -.215E-01 -.313E+00 -.512E+00   0.511E-04 -.313E-03 0.176E-03
   0.526E-01 0.107E+03 0.181E+01   -.549E-01 -.107E+03 -.128E+01   -.156E-03 0.319E+00 -.510E+00   0.473E-03 0.914E-04 -.462E-04
   0.312E+00 -.103E+03 0.477E+01   -.294E+00 0.103E+03 -.532E+01   -.167E-01 -.354E+00 0.541E+00   0.313E-03 -.264E-03 -.694E-04
   -.639E-01 -.588E+02 0.348E+01   0.504E-01 0.587E+02 -.343E+01   0.979E-02 0.872E-01 -.122E-01   0.135E-04 -.983E-03 0.222E-03
   0.693E-01 0.715E+02 0.213E+01   -.685E-01 -.714E+02 -.218E+01   0.676E-02 -.779E-01 0.930E-02   -.572E-05 0.109E-02 -.140E-03
   -.648E-02 -.573E+02 0.343E+01   -.571E-03 0.572E+02 -.347E+01   0.510E-02 0.951E-01 0.940E-02   0.181E-03 -.846E-03 -.292E-03
   0.783E-01 0.721E+02 0.997E+00   -.919E-01 -.720E+02 -.953E+00   0.158E-01 -.902E-01 -.135E-01   0.267E-03 0.108E-02 0.327E-03
   -.568E-02 0.275E+02 -.781E+00   0.463E-02 -.274E+02 0.748E+00   0.381E-02 -.575E-01 0.644E-01   -.138E-04 0.324E-03 -.325E-04
   -.109E-01 -.142E+02 0.275E+00   0.114E-01 0.142E+02 -.243E+00   0.385E-03 0.617E-01 -.614E-01   -.274E-04 -.340E-03 -.176E-05
   0.370E-02 0.276E+02 -.140E+01   -.413E-02 -.275E+02 0.144E+01   0.265E-02 -.608E-01 -.668E-01   0.198E-04 0.381E-03 -.105E-04
   0.215E-02 -.145E+02 0.122E+01   -.255E-02 0.144E+02 -.126E+01   0.310E-04 0.592E-01 0.735E-01   0.711E-04 -.398E-03 -.198E-04
   0.342E+00 -.132E+03 -.575E+02   -.358E+00 0.130E+03 0.588E+02   0.950E-02 0.141E+01 -.131E+01   0.190E-03 -.393E-03 -.318E-03
   0.176E+01 0.149E+03 0.516E+02   -.177E+01 -.148E+03 -.530E+02   0.175E-01 -.139E+01 0.133E+01   -.757E-04 -.742E-03 0.965E-04
   0.212E+01 -.140E+03 0.395E+02   -.209E+01 0.139E+03 -.408E+02   -.213E-01 0.142E+01 0.131E+01   0.746E-04 -.365E-03 -.489E-03
   0.224E+01 0.152E+03 -.466E+02   -.223E+01 -.151E+03 0.479E+02   -.829E-02 -.139E+01 -.132E+01   0.345E-03 -.397E-03 0.277E-03
   0.158E+00 0.105E+03 -.402E-01   -.128E+00 -.105E+03 -.486E+00   -.348E-01 0.316E+00 0.511E+00   0.270E-04 0.141E-03 -.286E-03
   -.895E-01 -.892E+02 -.113E+01   0.115E+00 0.895E+02 0.165E+01   -.157E-01 -.291E+00 -.535E+00   -.704E-04 0.982E-04 0.494E-03
   0.234E+00 0.106E+03 -.588E+01   -.215E+00 -.107E+03 0.640E+01   -.239E-01 0.326E+00 -.499E+00   0.299E-03 0.952E-04 -.108E-03
   0.178E+00 -.910E+02 0.651E+01   -.152E+00 0.914E+02 -.703E+01   -.229E-01 -.340E+00 0.498E+00   0.432E-03 0.386E-03 0.346E-03
   -.891E-01 -.553E+02 -.159E+01   0.748E-01 0.552E+02 0.162E+01   0.109E-01 0.407E-01 0.208E-01   0.204E-04 -.384E-03 0.712E-04
   -.137E-01 0.689E+02 0.246E+00   -.389E-02 -.688E+02 -.282E+00   0.177E-01 -.726E-01 0.505E-02   -.792E-04 0.689E-03 -.129E-03
   -.477E-02 -.565E+02 -.272E+01   -.329E-02 0.564E+02 0.271E+01   0.764E-02 0.434E-01 -.188E-01   0.393E-04 -.615E-03 -.371E-03
   0.114E+00 0.692E+02 0.118E+01   -.106E+00 -.691E+02 -.115E+01   0.205E-02 -.771E-01 -.299E-02   0.171E-03 0.679E-03 0.192E-03
   -.250E-02 0.278E+02 -.102E+01   0.252E-03 -.278E+02 0.985E+00   0.384E-02 -.594E-01 0.755E-01   -.422E-04 0.422E-03 0.862E-04
   -.853E-02 -.158E+02 -.189E+01   0.788E-02 0.157E+02 0.193E+01   0.114E-02 0.622E-01 -.685E-01   -.221E-04 -.396E-03 0.920E-04
   0.993E-02 0.278E+02 -.108E+00   -.869E-02 -.278E+02 0.146E+00   0.191E-02 -.492E-01 -.755E-01   0.538E-04 0.488E-03 -.308E-05
   0.123E-02 -.152E+02 -.211E+01   -.403E-03 0.151E+02 0.207E+01   -.184E-03 0.527E-01 0.792E-01   -.129E-04 -.373E-03 0.479E-04
   0.225E+01 -.159E+03 -.601E+02   -.225E+01 0.158E+03 0.614E+02   -.111E-01 0.142E+01 -.137E+01   -.194E-03 -.178E-02 0.398E-03
   0.257E+01 0.163E+03 0.433E+02   -.256E+01 -.162E+03 -.446E+02   -.940E-02 -.139E+01 0.136E+01   -.618E-05 0.965E-03 -.384E-03
   0.266E+01 -.162E+03 0.500E+02   -.264E+01 0.161E+03 -.513E+02   -.176E-01 0.141E+01 0.131E+01   0.442E-04 -.164E-02 -.483E-03
   0.256E+01 0.159E+03 -.604E+02   -.254E+01 -.158E+03 0.617E+02   -.196E-01 -.138E+01 -.132E+01   0.220E-03 -.201E-04 -.371E-03
   0.283E+00 0.112E+03 -.229E+00   -.252E+00 -.112E+03 -.281E+00   -.249E-01 0.289E+00 0.495E+00   -.133E-03 0.240E-03 -.216E-03
   0.159E+00 -.993E+02 -.873E+01   -.132E+00 0.996E+02 0.926E+01   -.115E-01 -.309E+00 -.504E+00   -.123E-03 -.290E-03 0.905E-04
   0.211E+00 0.112E+03 -.238E+01   -.205E+00 -.113E+03 0.289E+01   -.120E-01 0.307E+00 -.471E+00   0.424E-03 -.568E-04 -.293E-03
   0.183E+00 -.958E+02 -.519E+01   -.172E+00 0.961E+02 0.463E+01   -.180E-01 -.314E+00 0.539E+00   0.222E-03 -.103E-03 -.311E-03
   -.391E-01 -.609E+02 -.238E+01   0.286E-01 0.608E+02 0.240E+01   0.819E-02 0.576E-01 0.261E-01   -.448E-04 -.901E-03 0.159E-03
   0.374E-01 0.714E+02 -.199E+01   -.442E-01 -.713E+02 0.195E+01   0.898E-02 -.639E-01 -.338E-02   -.139E-04 0.734E-03 -.893E-05
   -.521E-03 -.616E+02 -.333E+00   -.869E-02 0.615E+02 0.296E+00   0.922E-02 0.932E-01 -.205E-02   0.473E-04 -.858E-03 -.256E-03
   0.375E-01 0.706E+02 -.247E+01   -.498E-01 -.705E+02 0.251E+01   0.143E-01 -.943E-01 0.121E-02   0.100E-03 0.729E-03 0.270E-03
   0.701E-02 0.275E+02 0.169E+01   -.732E-02 -.275E+02 -.173E+01   0.257E-02 -.454E-01 0.692E-01   0.408E-04 0.300E-03 -.159E-03
   0.488E-02 -.161E+02 0.172E+01   -.555E-02 0.161E+02 -.168E+01   0.361E-03 0.560E-01 -.695E-01   0.247E-04 -.475E-03 0.398E-04
   -.514E-02 0.274E+02 0.160E+01   0.341E-02 -.274E+02 -.156E+01   0.339E-02 -.519E-01 -.731E-01   -.113E-03 0.389E-03 -.138E-03
   -.416E-02 -.165E+02 0.805E+00   0.302E-02 0.164E+02 -.842E+00   0.106E-02 0.580E-01 0.695E-01   -.777E-04 -.569E-03 0.497E-04
   0.410E+01 -.149E+03 -.371E+02   -.407E+01 0.148E+03 0.383E+02   -.238E-01 0.139E+01 -.129E+01   -.414E-03 -.310E-03 0.439E-03
   0.327E+01 0.164E+03 0.594E+02   -.323E+01 -.163E+03 -.607E+02   -.229E-01 -.139E+01 0.133E+01   -.462E-03 0.175E-02 -.477E-03
   0.318E+01 -.139E+03 0.658E+02   -.319E+01 0.138E+03 -.671E+02   -.887E-02 0.143E+01 0.138E+01   -.199E-03 0.195E-02 0.122E-02
   0.245E+01 0.167E+03 -.471E+02   -.249E+01 -.165E+03 0.485E+02   0.193E-01 -.140E+01 -.134E+01   -.405E-03 0.216E-03 0.785E-04
   0.245E+00 0.109E+03 0.633E+01   -.236E+00 -.109E+03 -.690E+01   -.196E-01 0.284E+00 0.587E+00   0.558E-04 -.462E-04 -.126E-03
   0.470E+00 -.100E+03 0.380E+01   -.443E+00 0.101E+03 -.324E+01   -.204E-01 -.329E+00 -.576E+00   -.194E-04 0.296E-03 0.491E-03
   0.279E+00 0.106E+03 0.184E+01   -.240E+00 -.107E+03 -.131E+01   -.372E-01 0.339E+00 -.516E+00   -.478E-03 0.332E-04 0.989E-05
   0.369E+00 -.103E+03 0.487E+01   -.328E+00 0.103E+03 -.542E+01   -.308E-01 -.360E+00 0.550E+00   -.350E-03 -.835E-04 0.171E-04
   0.351E-01 -.587E+02 0.343E+01   -.433E-01 0.586E+02 -.341E+01   0.754E-02 0.512E-01 0.987E-02   0.958E-05 -.738E-03 0.928E-04
   0.122E+00 0.712E+02 0.224E+01   -.119E+00 -.712E+02 -.225E+01   0.492E-02 -.232E-02 -.383E-01   0.123E-03 0.674E-03 0.938E-04
   -.593E-02 -.572E+02 0.339E+01   -.432E-02 0.571E+02 -.345E+01   0.908E-02 0.106E+00 0.248E-01   -.201E-03 -.883E-03 -.181E-03
   -.295E-02 0.721E+02 0.103E+01   -.108E-01 -.720E+02 -.981E+00   0.179E-01 -.827E-01 -.154E-01   -.319E-03 0.102E-02 0.126E-03
   0.759E-02 0.275E+02 -.791E+00   -.695E-02 -.274E+02 0.749E+00   0.251E-02 -.546E-01 0.705E-01   0.131E-04 0.286E-03 -.532E-04
   0.105E-01 -.142E+02 0.286E+00   -.108E-01 0.142E+02 -.244E+00   0.575E-03 0.565E-01 -.680E-01   0.235E-04 -.266E-03 -.492E-05
   -.583E-02 0.276E+02 -.140E+01   0.218E-02 -.275E+02 0.144E+01   0.494E-02 -.557E-01 -.678E-01   -.257E-04 0.402E-03 -.254E-04
   -.405E-02 -.145E+02 0.123E+01   0.208E-02 0.144E+02 -.126E+01   0.192E-02 0.616E-01 0.708E-01   -.701E-04 -.365E-03 -.387E-04
   0.514E+01 -.134E+03 -.577E+02   -.511E+01 0.133E+03 0.590E+02   -.285E-01 0.141E+01 -.131E+01   -.194E-03 -.370E-03 -.111E-02
   0.379E+01 0.150E+03 0.520E+02   -.376E+01 -.149E+03 -.533E+02   -.160E-01 -.138E+01 0.132E+01   0.738E-04 -.142E-04 -.251E-03
   0.363E+01 -.136E+03 0.382E+02   -.362E+01 0.135E+03 -.395E+02   -.292E-02 0.139E+01 0.135E+01   -.115E-03 -.677E-03 -.521E-03
   0.295E+01 0.151E+03 -.464E+02   -.294E+01 -.149E+03 0.477E+02   -.229E-01 -.136E+01 -.133E+01   -.179E-03 -.894E-03 -.775E-04
   0.414E+00 0.105E+03 -.572E-01   -.394E+00 -.105E+03 -.489E+00   -.259E-01 0.307E+00 0.531E+00   0.614E-04 0.139E-04 -.234E-03
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.733E+00 -.123E+01   0.000E+00 0.504E-12 -.199E-12   -.465E+03 0.894E+00 0.133E+01   0.134E-01 -.196E-01 -.112E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002523     -0.002777      0.032149
      0.00000     12.39458      3.05075        -0.000116      0.015212     -0.033568
      1.93346     10.46111      5.78509         0.001855     -0.012316     -0.034962
      1.93346     12.39458      1.68358         0.000247      0.015545      0.030729
      0.03431     18.24485      4.40982        -0.004568      0.029178     -0.002811
      0.03689      4.60688      3.06312        -0.006185     -0.000475     -0.031410
      1.96399     18.24821      5.80041         0.012225     -0.009530      0.017497
      1.96617      4.60629      1.66910         0.013915     -0.001982     -0.004785
      0.01229      6.58743      4.40665         0.003574      0.001886     -0.023714
     -0.00248     16.26864      3.06308         0.011672     -0.018562      0.006292
      1.94729      6.58845      5.79463        -0.002134     -0.003613      0.016236
      1.93295     16.26745      1.67353         0.001719     -0.018116     -0.007674
      0.00000     14.32804      4.41792        -0.003851     -0.005493      0.033249
      0.00000      8.52765      3.05075         0.007347      0.016250     -0.038673
      1.93346     14.32804      5.78509        -0.001943     -0.007061     -0.031261
      1.93346      8.52765      1.68358         0.002304      0.014768      0.029979
      0.00000     10.46111      9.88659         0.002572     -0.013231      0.031463
      0.00000     12.39458      8.51942         0.000711      0.014186     -0.030317
      1.93346     10.46111     11.25376         0.002064     -0.016315     -0.027815
      1.93346     12.39458      7.15225        -0.000470      0.016970      0.032246
      0.02932     18.24574      9.87622        -0.006919      0.012085      0.012315
      0.03747      4.61060      8.52784         0.007076     -0.009340      0.011049
      1.96156     18.24236     11.26562         0.012635      0.008928      0.010899
      1.97028      4.60917      7.13970         0.002941      0.003017     -0.009927
      0.00513      6.58736      9.87421        -0.004940      0.001835     -0.016383
     -0.00179     16.26647      8.53472         0.009502      0.011094     -0.010161
      1.93926      6.58711     11.26436        -0.004174      0.002888      0.021845
      1.93249     16.26784      7.14369         0.002725     -0.016039     -0.023099
      0.00000     14.32804      9.88659        -0.003607     -0.033474      0.052912
      0.00000      8.52765      8.51942        -0.000217      0.013612     -0.031722
      1.93346     14.32804     11.25376        -0.000555     -0.033969     -0.036372
      1.93346      8.52765      7.15225         0.009918      0.021179      0.032647
      0.00000     10.46111     15.35526         0.001364     -0.014531      0.041259
      0.00000     12.39458     13.98809         0.000296      0.015979     -0.034029
      1.93346     10.46111      0.31642         0.003028     -0.005547     -0.038513
      1.93346     12.39458     12.62092         0.000450      0.012323      0.037015
      0.03351     18.24390     15.34513        -0.009771      0.002601     -0.032042
      0.03932      4.60681     13.99808        -0.005168      0.002134      0.002459
      1.96617     18.24181      0.32632         0.003649      0.024461      0.019513
      1.97122      4.60755     12.60830         0.000890      0.006986     -0.006220
      0.00698      6.58738     15.34232         0.006242     -0.007805     -0.015674
     -0.00084     16.26608     13.99919         0.015492     -0.002911      0.030075
      1.94128      6.58806      0.32548        -0.005684     -0.005445      0.036186
      1.93382     16.26479     12.61014        -0.006691      0.002613     -0.019817
      0.00000     14.32804     15.35526        -0.002561     -0.022030      0.050496
      0.00000      8.52765     13.98809         0.001969      0.021996     -0.043210
      1.93346     14.32804      0.31642        -0.000120     -0.008785     -0.040125
      1.93346      8.52765     12.62092         0.001981      0.005351      0.042879
      3.86693     10.46111      4.41792         0.002126     -0.001428      0.028394
      3.86693     12.39458      3.05075        -0.000463      0.014846     -0.029848
      5.80039     10.46111      5.78509         0.001367     -0.012819     -0.037192
      5.80039     12.39458      1.68358        -0.000328      0.016559      0.032172
      3.89986     18.24336      4.41572         0.005120      0.018802     -0.020164
      3.90161      4.61150      3.05438         0.014940     -0.009818      0.016514
      5.83580     18.25139      5.79885        -0.012934     -0.014643      0.020820
      5.83859      4.60665      1.67173        -0.017636     -0.008587     -0.000882
      3.87999      6.58903      4.39999        -0.011228     -0.011261      0.016097
      3.86609     16.26933      3.06717         0.005580     -0.029728     -0.009603
      5.81159      6.58721      5.79550         0.000824      0.003133      0.011162
      5.79783     16.26908      1.67092         0.010040     -0.024682      0.001235
      3.86693     14.32804      4.41792        -0.000857     -0.018356      0.035216
      3.86693      8.52765      3.05075         0.007946      0.050861     -0.053189
      5.80039     14.32804      5.78509        -0.001552     -0.002546     -0.033239
      5.80039      8.52765      1.68358         0.003641      0.017617      0.032305
      3.86693     10.46111      9.88659         0.002977     -0.013221      0.028344
      3.86693     12.39458      8.51942         0.000125      0.012918     -0.026149
      5.80039     10.46111     11.25376         0.001082     -0.016949     -0.028730
      5.80039     12.39458      7.15225        -0.000297      0.018486      0.035488
      3.89660     18.23902      9.88033        -0.003661      0.013950     -0.003390
      3.90501      4.61242      8.52499         0.009629     -0.001688      0.013719
      5.83066     18.24473     11.26476         0.007985     -0.001992      0.015231
      5.83956      4.60834      7.14007        -0.011843      0.022782     -0.004131
      3.87321      6.58822      9.87321        -0.005926     -0.003437     -0.015830
      3.86612     16.26404      8.53512         0.007377      0.012575     -0.014116
      5.80538      6.58588     11.26688         0.004798     -0.001374      0.020469
      5.79955     16.27020      7.14125         0.006276     -0.023494     -0.006193
      3.86693     14.32804      9.88659        -0.000642     -0.052797      0.054127
      3.86693      8.52765      8.51942         0.002473      0.026612     -0.031653
      5.80039     14.32804     11.25376        -0.000792     -0.029903     -0.036309
      5.80039      8.52765      7.15225         0.005508      0.019359      0.031438
      3.86693     10.46111     15.35526         0.000683     -0.013939      0.038942
      3.86693     12.39458     13.98809        -0.000218      0.015947     -0.032097
      5.80039     10.46111      0.31642         0.003496     -0.006366     -0.039843
      5.80039     12.39458     12.62092         0.000108      0.013723      0.038769
      3.89995     18.24202     15.34690        -0.006304     -0.001421     -0.031666
      3.90339      4.60992     13.99645         0.004329      0.000291      0.009428
      5.83343     18.24420      0.32471         0.014943      0.004241      0.012190
      5.83848      4.60531     12.61270         0.008053      0.016524     -0.027738
      3.87638      6.58864     15.34270        -0.006902     -0.014113     -0.014509
      3.86804     16.26566     13.99982        -0.001236     -0.004969      0.026452
      5.80870      6.58626      0.32873         0.001147      0.012255      0.016189
      5.80072     16.26623     12.60920         0.000247      0.003323     -0.021363
      3.86693     14.32804     15.35526        -0.000085     -0.031446      0.048552
      3.86693      8.52765     13.98809         0.006971      0.031394     -0.041563
      5.80039     14.32804      0.31642        -0.004764     -0.009686     -0.041826
      5.80039      8.52765     12.62092         0.001340      0.010267      0.043073
      7.39895     24.91652      8.59307         0.074218     -0.029668      0.042652
      0.11907      3.29930      4.13526        -0.019534      0.002731      0.019186
      2.05221      3.30120      0.59256        -0.002612      0.018753      0.021499
      0.11928      3.30620      9.60465         0.027009      0.005351     -0.025089
      2.04988      3.30575      6.06192        -0.008941      0.001488     -0.010144
      0.12312      3.30270     15.07577        -0.015592      0.003009     -0.003443
      2.05482      3.30547     11.52995        -0.006150     -0.009588     -0.011951
      3.98802      3.31494      4.14039        -0.014450     -0.018708      0.001445
      5.91866      3.30233      0.59438        -0.009469      0.004899     -0.005351
      3.99279      3.31271      9.60661        -0.011825     -0.015205      0.002093
      5.92084      3.30468      6.06381        -0.023928     -0.010249     -0.030190
      3.98372      3.30787     15.07576        -0.004089     -0.002574      0.001038
      5.92187      3.30675     11.52973        -0.022543      0.000862     -0.004552
      0.12027     19.55059      3.33479         0.001524     -0.004086      0.006110
      2.04601     19.55070      6.87821        -0.001098      0.003692     -0.003666
      0.11087     19.55291      8.80273        -0.005451     -0.006236      0.001572
      2.05061     19.54186     12.34796        -0.001050     -0.000181     -0.019798
      0.11666     19.54814     14.26670         0.010499     -0.012429      0.025908
      2.04974     19.54577      1.40336         0.007701     -0.000521     -0.007678
      3.98726     19.53807      3.32865         0.009406      0.030342      0.013653
      5.91724     19.55613      6.87653        -0.015655     -0.001156      0.003970
      3.98440     19.54004      8.79984         0.006675      0.010166      0.007628
      5.91398     19.54904     12.34222        -0.005949     -0.006471     -0.008780
      3.98266     19.54245     14.26607         0.012688      0.009838      0.011379
      5.91913     19.54639      1.40238        -0.003320      0.010257      0.002890
      7.09397      3.22087      4.78549         0.017119      0.007196     -0.004840
      1.29570      3.22267     -0.06022        -0.005290      0.007470     -0.001709
      7.09612      3.22933     10.25558        -0.015932      0.003326      0.021564
      1.29145      3.22702      5.41093         0.017180      0.006307      0.009895
      7.09810      3.22239     15.72525        -0.001867      0.010263     -0.002820
      1.29823      3.22786     10.87697         0.005036      0.006415      0.009653
      3.22882      3.23540      4.78974         0.000392      0.003484     -0.004191
      5.15883      3.22568     -0.05524         0.020636      0.008710      0.005708
      3.23488      3.23293     10.25706        -0.004495      0.000216     -0.000198
      5.16220      3.22880      5.41219         0.019495      0.012356      0.012529
      3.22543      3.23245     15.72686         0.003404     -0.001915      0.002384
      5.16526      3.23673     10.87486         0.013814     -0.002788      0.013381
      7.09742     19.63036      2.68418        -0.010764     -0.008164     -0.012712
      1.28891     19.63322      7.52957         0.006044     -0.010102     -0.006916
      7.09073     19.62921      8.14628         0.006358     -0.010444      0.011935
      1.29482     19.62205     13.00127        -0.012084     -0.009120     -0.003451
      7.09433     19.62735     13.61484        -0.018040     -0.010252     -0.007716
      1.29480     19.62483      2.05695        -0.006369     -0.008613     -0.000167
      3.23072     19.61828      2.67786        -0.023954     -0.006060     -0.011354
      5.16251     19.62600      7.53356        -0.001858     -0.009311     -0.018430
      3.22590     19.62368      8.15110        -0.012741     -0.004250     -0.009963
      5.15835     19.62048     12.99712         0.001330      0.003064     -0.001487
      3.22703     19.61793     13.61218        -0.016181     -0.005626     -0.006582
      5.16346     19.61980      2.05595        -0.006390     -0.000994      0.006381
      6.94210     26.98143     10.46876        -0.005152      0.010713     -0.010288
      5.41316     26.29890     11.09271         0.006630     -0.009201     -0.021025
      6.93606     26.03569     11.98115         0.003929      0.011103     -0.001331
      6.77020     23.63353     11.89865         0.006715     -0.014803      0.003784
      5.23358     23.63476     10.99584        -0.002559      0.004968     -0.019431
      6.66446     22.79976     10.32534        -0.011389     -0.004410     -0.003728
      6.58982     27.13466      7.03058        -0.002531     -0.010709      0.008478
      6.23748     26.31841      5.48194         0.006938      0.003170      0.049807
      4.95299     26.49520      6.70689         0.034671     -0.008670      0.003658
      4.77496     23.82475      6.60662         0.020256      0.002228      0.003902
      6.07483     23.92441      5.38961         0.006909     -0.006759      0.044080
      6.31179     22.95211      6.86744        -0.002837      0.001810      0.007590
      0.52004     26.14174      8.56191         0.019101     -0.007111     -0.010005
      0.34646     23.59087      8.46708         0.009238      0.020967     -0.010455
      6.77193     24.89933     10.20945        -0.015072      0.006003      0.001221
      6.45423     25.03584      7.14640         0.028866     -0.019804     -0.027740
      6.49788     26.10737     10.96713        -0.022223      0.009635     -0.024949
      6.33471     23.68934     10.88266        -0.011658     -0.010518     -0.044351
      6.03717     26.30089      6.57198        -0.080876      0.064774     -0.010193
      5.87513     23.88441      6.47893        -0.068540     -0.028397     -0.002507
 -----------------------------------------------------------------------------------
    total drift:                                0.029651      0.140687      0.084316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7880158584 eV

  energy  without entropy=     -902.8785714386  energy(sigma->0) =     -902.81820105
 
 d Force = 0.5218499E-03[ 0.324E-04, 0.101E-02]  d Energy = 0.5063456E-03 0.155E-04
 d Force = 0.9499911E+01[ 0.951E+01, 0.949E+01]  d Ewald  = 0.9499911E+01-0.211E-07


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  140(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.6214788E-03  (-0.4326355E-01)
 number of electron     595.9999736 magnetization 
 augmentation part       -4.7255844 magnetization 

  free energy =  -0.902788630286E+03  energy without entropy=  -0.902877952187E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  140(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8857476E-03  (-0.1017181E-02)
 number of electron     595.9999736 magnetization 
 augmentation part       -4.7242750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9089
  0.9089

  free energy =  -0.902789516034E+03  energy without entropy=  -0.902881923595E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  140(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.1374717E-04  (-0.4727210E-04)
 number of electron     595.9999736 magnetization 
 augmentation part       -4.7266291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8255
  1.1738  0.4772

  free energy =  -0.902789529781E+03  energy without entropy=  -0.902876541636E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  140(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.9444285E-04  (-0.2273809E-04)
 number of electron     595.9999736 magnetization 
 augmentation part       -4.7242890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2106
  2.3013  0.9899  0.3405

  free energy =  -0.902789435338E+03  energy without entropy=  -0.902881180254E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  140(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.1249775E-04  (-0.1251796E-04)
 number of electron     595.9999736 magnetization 
 augmentation part       -4.7248394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1786
  2.3205  1.0250  1.0250  0.3440

  free energy =  -0.902789422841E+03  energy without entropy=  -0.902879859184E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  140(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2185661E-05  (-0.3445536E-05)
 number of electron     595.9999736 magnetization 
 augmentation part       -4.7248394 magnetization 

  free energy =  -0.902789425026E+03  energy without entropy=  -0.902879807570E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6458       2 -87.6452       3 -87.6445       4 -87.6440       5 -88.0262
       6 -88.0278       7 -88.0221       8 -88.0249       9 -87.6319      10 -87.6323
      11 -87.6297      12 -87.6301      13 -87.6537      14 -87.6555      15 -87.6537
      16 -87.6552      17 -87.6451      18 -87.6452      19 -87.6439      20 -87.6441
      21 -88.0224      22 -88.0227      23 -88.0196      24 -88.0234      25 -87.6291
      26 -87.6276      27 -87.6298      28 -87.6283      29 -87.6535      30 -87.6544
      31 -87.6517      32 -87.6547      33 -87.6446      34 -87.6448      35 -87.6439
      36 -87.6435      37 -88.0228      38 -88.0267      39 -88.0200      40 -88.0229
      41 -87.6295      42 -87.6270      43 -87.6311      44 -87.6267      45 -87.6536
      46 -87.6534      47 -87.6545      48 -87.6541      49 -87.6438      50 -87.6434
      51 -87.6450      52 -87.6443      53 -88.0213      54 -88.0185      55 -88.0275
      56 -88.0214      57 -87.6270      58 -87.6288      59 -87.6295      60 -87.6296
      61 -87.6503      62 -87.6508      63 -87.6548      64 -87.6548      65 -87.6432
      66 -87.6433      67 -87.6438      68 -87.6449      69 -88.0154      70 -88.0209
      71 -88.0174      72 -88.0202      73 -87.6284      74 -87.6238      75 -87.6297
      76 -87.6309      77 -87.6503      78 -87.6520      79 -87.6527      80 -87.6549
      81 -87.6435      82 -87.6435      83 -87.6443      84 -87.6440      85 -88.0173
      86 -88.0199      87 -88.0175      88 -88.0216      89 -87.6294      90 -87.6270
      91 -87.6300      92 -87.6272      93 -87.6520      94 -87.6522      95 -87.6540
      96 -87.6525      97 -86.2189      98 -74.8265      99 -74.8187     100 -74.8197
     101 -74.8181     102 -74.8268     103 -74.8190     104 -74.8164     105 -74.8154
     106 -74.8238     107 -74.8199     108 -74.8122     109 -74.8152     110 -74.8250
     111 -74.8131     112 -74.8165     113 -74.8133     114 -74.8216     115 -74.8150
     116 -74.8199     117 -74.8309     118 -74.8175     119 -74.8147     120 -74.8121
     121 -74.8119     122 -38.2210     123 -38.2052     124 -38.2137     125 -38.2067
     126 -38.2164     127 -38.2079     128 -38.2056     129 -38.2052     130 -38.2167
     131 -38.2040     132 -38.1990     133 -38.1982     134 -38.2312     135 -38.2023
     136 -38.2076     137 -38.1977     138 -38.2128     139 -38.2119     140 -38.2180
     141 -38.2060     142 -38.2039     143 -38.1975     144 -38.1953     145 -38.2077
     146 -34.9840     147 -34.6884     148 -34.7598     149 -34.7569     150 -34.6800
     151 -34.9677     152 -34.9757     153 -34.7577     154 -34.6718     155 -34.6674
     156 -34.7546     157 -34.9664     158 -33.4431     159 -33.4512     160 -66.0369
     161 -66.0439     162 -52.1063     163 -52.0993     164 -52.1040     165 -52.0993
 
 
 
 E-fermi :   2.2540     XC(G=0):  -6.8055     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4984      2.00000
      2     -19.4971      2.00000
      3     -19.4695      2.00000
      4     -19.4677      2.00000
      5     -19.4673      2.00000
      6     -19.4667      2.00000
      7     -19.0188      2.00000
      8     -19.0168      2.00000
      9     -19.0141      2.00000
     10     -19.0124      2.00000
     11     -19.0113      2.00000
     12     -19.0106      2.00000
     13     -19.0097      2.00000
     14     -19.0092      2.00000
     15     -19.0077      2.00000
     16     -19.0073      2.00000
     17     -19.0072      2.00000
     18     -19.0050      2.00000
     19     -18.6049      2.00000
     20     -18.6036      2.00000
     21     -18.6010      2.00000
     22     -18.5973      2.00000
     23     -18.5615      2.00000
     24     -18.5593      2.00000
     25     -15.4357      2.00000
     26     -15.2127      2.00000
     27     -10.5164      2.00000
     28     -10.4621      2.00000
     29     -10.2400      2.00000
     30      -9.9074      2.00000
     31      -9.7703      2.00000
     32      -9.7701      2.00000
     33      -9.4578      2.00000
     34      -9.4573      2.00000
     35      -9.4438      2.00000
     36      -9.0393      2.00000
     37      -9.0381      2.00000
     38      -8.9279      2.00000
     39      -8.7508      2.00000
     40      -8.6192      2.00000
     41      -8.6179      2.00000
     42      -8.4002      2.00000
     43      -8.3993      2.00000
     44      -8.3552      2.00000
     45      -8.2875      2.00000
     46      -8.2846      2.00000
     47      -8.2639      2.00000
     48      -8.2615      2.00000
     49      -8.1250      2.00000
     50      -8.1239      2.00000
     51      -8.1214      2.00000
     52      -8.1211      2.00000
     53      -8.1164      2.00000
     54      -8.1105      2.00000
     55      -8.1101      2.00000
     56      -8.0451      2.00000
     57      -8.0406      2.00000
     58      -8.0258      2.00000
     59      -8.0247      2.00000
     60      -8.0244      2.00000
     61      -8.0233      2.00000
     62      -8.0216      2.00000
     63      -8.0203      2.00000
     64      -7.8137      2.00000
     65      -7.8130      2.00000
     66      -7.8120      2.00000
     67      -7.8105      2.00000
     68      -7.7890      2.00000
     69      -7.7855      2.00000
     70      -7.6851      2.00000
     71      -7.4345      2.00000
     72      -7.4315      2.00000
     73      -7.3983      2.00000
     74      -7.3974      2.00000
     75      -7.3952      2.00000
     76      -7.3942      2.00000
     77      -7.1979      2.00000
     78      -7.1956      2.00000
     79      -7.1876      2.00000
     80      -7.1857      2.00000
     81      -6.9925      2.00000
     82      -6.9909      2.00000
     83      -6.9772      2.00000
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    281       0.0238      2.00000
    282       0.0251      2.00000
    283       0.1019      2.00000
    284       0.1029      2.00000
    285       0.1031      2.00000
    286       0.1050      2.00000
    287       0.4275      2.00000
    288       0.4285      2.00000
    289       0.4290      2.00000
    290       0.4295      2.00000
    291       0.5999      2.00000
    292       0.6002      2.00000
    293       0.6008      2.00000
    294       0.6017      2.00000
    295       0.6481      2.00000
    296       0.6503      2.00000
    297       1.5734      2.00002
    298       2.0903      1.98924
    299       2.4988     -0.07092
    300       2.5005     -0.07090
    301       2.7626     -0.00191
    302       2.7646     -0.00182
    303       3.0160     -0.00000
    304       3.0164     -0.00000
    305       3.3125     -0.00000
    306       3.3162     -0.00000
    307       3.3216     -0.00000
    308       3.3218     -0.00000
    309       3.3225     -0.00000
    310       3.3235     -0.00000
    311       3.4205     -0.00000
    312       3.4214     -0.00000
    313       3.4217     -0.00000
    314       3.4234     -0.00000
    315       3.6422     -0.00000
    316       3.6452     -0.00000
    317       3.6630     -0.00000
    318       3.6649     -0.00000
    319       3.6656     -0.00000
    320       3.6682     -0.00000
    321       3.6943     -0.00000
    322       3.6953     -0.00000
    323       3.6995     -0.00000
    324       3.7028     -0.00000
    325       3.7776     -0.00000
    326       3.7801     -0.00000
    327       3.7814     -0.00000
    328       3.7829     -0.00000
    329       4.0662     -0.00000
    330       4.0676     -0.00000
    331       4.0679     -0.00000
    332       4.0709     -0.00000
    333       4.1143     -0.00000
    334       4.1157     -0.00000
    335       4.2089     -0.00000
    336       4.2104     -0.00000
    337       4.2225     -0.00000
    338       4.2237     -0.00000
    339       4.3988     -0.00000
    340       4.3996     -0.00000
    341       4.4005     -0.00000
    342       4.4020     -0.00000
    343       4.4951     -0.00000
    344       4.4955     -0.00000
    345       4.4963     -0.00000
    346       4.4970     -0.00000
    347       4.4981     -0.00000
    348       4.4997     -0.00000
    349       4.5499     -0.00000
    350       4.5513     -0.00000
    351       4.5518     -0.00000
    352       4.5520     -0.00000
    353       4.5905     -0.00000
    354       4.5979     -0.00000
    355       4.8267     -0.00000
    356       4.8288     -0.00000
    357       4.8307     -0.00000
    358       4.8319     -0.00000
    359       4.9554     -0.00000
    360       4.9586     -0.00000
    361       4.9967     -0.00000
    362       4.9972     -0.00000
    363       4.9975     -0.00000
    364       4.9977     -0.00000
    365       5.0010     -0.00000
    366       5.0039     -0.00000
    367       5.1289     -0.00000
    368       5.1310     -0.00000
    369       5.1317     -0.00000
    370       5.1340     -0.00000
    371       5.1496     -0.00000
    372       5.1560     -0.00000
    373       5.3162     -0.00000
    374       5.3240     -0.00000
    375       5.3611     -0.00000
    376       5.3627     -0.00000
    377       5.3650     -0.00000
    378       5.3654     -0.00000
    379       5.4186     -0.00000
    380       5.4192     -0.00000
    381       5.4206     -0.00000
    382       5.4218     -0.00000
    383       5.6516     -0.00000
    384       5.6525     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.863  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23612.54880-33658.32288 23971.17199    50.87926   -55.57982   101.01302
  Hartree 30475.50812-24498.55072 29739.88641    32.15097   -50.16482    71.97902
  E(xc)   -2173.76860 -2177.03707 -2170.76546     0.06616    -0.00068     0.06702
  Local  -61511.75261 50650.02651-61049.52994   -80.68979   105.62964  -170.92593
  n-local  2965.31109  2971.51256  2981.74931     0.52998     0.13794     0.72944
  augment  -398.28603  -385.41665  -397.59831    -0.10727     0.02077    -0.08333
  Kinetic  6762.58409  6813.90719  6611.58746    -2.62945    -0.32303    -2.75904
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.5041332    -21.5300400    -51.1475349      0.1998689     -0.2800072      0.0201811
  in kB       -2.4414484     -9.5500018    -22.6873267      0.0886551     -0.1242018      0.0089516
  external PRESSURE =     -11.5595923 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.163E-02 0.275E+02 0.171E+01   0.153E-02 -.275E+02 -.174E+01   0.274E-02 -.482E-01 0.635E-01   -.265E-04 0.499E-03 -.267E-04
   -.616E-02 -.161E+02 0.171E+01   0.545E-02 0.161E+02 -.168E+01   0.755E-03 0.576E-01 -.644E-01   -.153E-04 -.434E-03 -.252E-04
   0.105E-01 0.275E+02 0.160E+01   -.107E-01 -.274E+02 -.157E+01   0.225E-02 -.555E-01 -.734E-01   0.669E-04 0.435E-03 -.646E-04
   0.475E-02 -.165E+02 0.804E+00   -.409E-02 0.164E+02 -.842E+00   -.240E-03 0.588E-01 0.696E-01   0.338E-04 -.383E-03 0.396E-04
   0.172E+01 -.148E+03 -.357E+02   -.169E+01 0.147E+03 0.370E+02   -.371E-01 0.138E+01 -.133E+01   0.165E-03 0.101E-02 0.463E-03
   0.240E+01 0.163E+03 0.587E+02   -.239E+01 -.162E+03 -.601E+02   -.214E-01 -.137E+01 0.133E+01   0.491E-03 -.117E-02 0.179E-03
   0.194E+01 -.142E+03 0.651E+02   -.195E+01 0.141E+03 -.664E+02   0.961E-02 0.139E+01 0.133E+01   0.480E-03 0.125E-02 0.962E-03
   0.280E+01 0.167E+03 -.473E+02   -.279E+01 -.166E+03 0.486E+02   0.198E-02 -.141E+01 -.135E+01   0.274E-03 -.155E-03 -.263E-03
   0.795E-01 0.109E+03 0.660E+01   -.667E-01 -.109E+03 -.709E+01   -.116E-01 0.292E+00 0.477E+00   0.178E-03 0.114E-02 -.102E-03
   0.237E+00 -.100E+03 0.379E+01   -.205E+00 0.101E+03 -.327E+01   -.220E-01 -.306E+00 -.515E+00   0.337E-04 -.147E-02 -.543E-04
   0.112E+00 0.107E+03 0.183E+01   -.111E+00 -.107E+03 -.131E+01   -.703E-02 0.327E+00 -.511E+00   0.637E-03 0.635E-03 0.150E-03
   0.333E+00 -.103E+03 0.476E+01   -.314E+00 0.103E+03 -.530E+01   -.164E-01 -.354E+00 0.546E+00   0.232E-03 -.132E-02 -.203E-03
   -.592E-01 -.588E+02 0.349E+01   0.467E-01 0.587E+02 -.344E+01   0.937E-02 0.848E-01 -.119E-01   0.258E-04 -.109E-02 0.108E-04
   0.757E-01 0.715E+02 0.212E+01   -.738E-01 -.714E+02 -.217E+01   0.600E-02 -.789E-01 0.114E-01   0.408E-04 0.118E-02 -.229E-03
   -.335E-02 -.573E+02 0.342E+01   -.476E-02 0.572E+02 -.346E+01   0.593E-02 0.971E-01 0.125E-01   0.743E-04 -.970E-03 -.258E-03
   0.796E-01 0.721E+02 0.102E+01   -.935E-01 -.720E+02 -.974E+00   0.165E-01 -.971E-01 -.199E-01   0.492E-04 0.104E-02 0.224E-03
   -.535E-02 0.275E+02 -.780E+00   0.474E-02 -.274E+02 0.749E+00   0.361E-02 -.575E-01 0.639E-01   -.405E-05 0.290E-03 -.490E-04
   -.120E-01 -.142E+02 0.275E+00   0.123E-01 0.142E+02 -.244E+00   0.465E-03 0.621E-01 -.609E-01   -.435E-04 -.551E-03 -.454E-04
   0.405E-02 0.276E+02 -.140E+01   -.472E-02 -.275E+02 0.144E+01   0.286E-02 -.607E-01 -.663E-01   -.117E-04 0.268E-03 0.274E-04
   0.399E-02 -.145E+02 0.122E+01   -.411E-02 0.144E+02 -.126E+01   -.941E-04 0.596E-01 0.724E-01   0.348E-04 -.530E-03 -.669E-04
   0.333E+00 -.132E+03 -.575E+02   -.347E+00 0.130E+03 0.588E+02   0.129E-01 0.141E+01 -.132E+01   0.433E-04 0.305E-03 0.112E-04
   0.179E+01 0.149E+03 0.516E+02   -.180E+01 -.148E+03 -.530E+02   0.648E-02 -.139E+01 0.133E+01   0.366E-03 0.138E-03 0.529E-04
   0.208E+01 -.140E+03 0.395E+02   -.205E+01 0.139E+03 -.408E+02   -.248E-01 0.142E+01 0.130E+01   0.237E-04 0.358E-03 -.158E-03
   0.224E+01 0.152E+03 -.465E+02   -.224E+01 -.151E+03 0.478E+02   -.293E-02 -.140E+01 -.132E+01   0.361E-03 -.793E-04 0.188E-05
   0.166E+00 0.105E+03 -.586E-01   -.135E+00 -.105E+03 -.468E+00   -.329E-01 0.319E+00 0.522E+00   -.420E-05 0.843E-03 -.721E-04
   -.101E+00 -.892E+02 -.112E+01   0.124E+00 0.895E+02 0.164E+01   -.142E-01 -.299E+00 -.539E+00   -.181E-03 -.425E-03 0.158E-03
   0.248E+00 0.106E+03 -.585E+01   -.228E+00 -.107E+03 0.637E+01   -.255E-01 0.333E+00 -.510E+00   0.126E-03 0.765E-03 0.238E-03
   0.212E+00 -.910E+02 0.650E+01   -.183E+00 0.913E+02 -.702E+01   -.249E-01 -.346E+00 0.505E+00   0.357E-03 -.384E-03 -.768E-04
   -.882E-01 -.553E+02 -.158E+01   0.755E-01 0.552E+02 0.161E+01   0.990E-02 0.442E-01 0.165E-01   -.534E-05 -.943E-03 0.131E-03
   -.170E-01 0.689E+02 0.244E+00   -.228E-02 -.688E+02 -.282E+00   0.190E-01 -.720E-01 0.633E-02   -.807E-04 0.966E-03 -.739E-04
   -.776E-02 -.564E+02 -.275E+01   -.133E-02 0.564E+02 0.273E+01   0.831E-02 0.465E-01 -.140E-01   -.272E-04 -.947E-03 -.163E-03
   0.125E+00 0.692E+02 0.121E+01   -.116E+00 -.691E+02 -.117E+01   0.152E-02 -.808E-01 -.714E-02   0.154E-03 0.930E-03 0.216E-03
   -.425E-02 0.278E+02 -.102E+01   0.182E-02 -.278E+02 0.991E+00   0.399E-02 -.600E-01 0.748E-01   -.390E-04 0.378E-03 0.267E-04
   -.855E-02 -.158E+02 -.190E+01   0.805E-02 0.157E+02 0.193E+01   0.105E-02 0.622E-01 -.678E-01   0.599E-05 -.495E-03 0.106E-03
   0.109E-01 0.278E+02 -.111E+00   -.953E-02 -.278E+02 0.147E+00   0.192E-02 -.498E-01 -.747E-01   0.154E-04 0.477E-03 0.333E-04
   0.169E-02 -.152E+02 -.212E+01   -.107E-02 0.151E+02 0.208E+01   0.261E-04 0.530E-01 0.787E-01   -.251E-04 -.535E-03 0.200E-04
   0.226E+01 -.159E+03 -.601E+02   -.225E+01 0.158E+03 0.614E+02   -.100E-01 0.143E+01 -.136E+01   0.611E-05 -.128E-02 0.161E-04
   0.254E+01 0.163E+03 0.432E+02   -.253E+01 -.162E+03 -.446E+02   -.104E-01 -.140E+01 0.135E+01   -.145E-03 0.140E-02 -.404E-03
   0.266E+01 -.162E+03 0.500E+02   -.264E+01 0.161E+03 -.513E+02   -.178E-01 0.141E+01 0.131E+01   0.445E-04 -.711E-03 -.449E-03
   0.255E+01 0.159E+03 -.603E+02   -.253E+01 -.158E+03 0.616E+02   -.207E-01 -.140E+01 -.132E+01   0.118E-03 0.657E-03 -.289E-03
   0.274E+00 0.112E+03 -.262E+00   -.244E+00 -.112E+03 -.247E+00   -.247E-01 0.300E+00 0.503E+00   -.432E-04 0.749E-03 -.315E-03
   0.174E+00 -.992E+02 -.870E+01   -.147E+00 0.995E+02 0.923E+01   -.171E-01 -.320E+00 -.518E+00   0.632E-04 -.499E-03 0.361E-03
   0.231E+00 0.112E+03 -.237E+01   -.223E+00 -.113E+03 0.287E+01   -.122E-01 0.325E+00 -.479E+00   0.252E-03 0.425E-03 0.433E-04
   0.190E+00 -.958E+02 -.521E+01   -.177E+00 0.961E+02 0.466E+01   -.153E-01 -.324E+00 0.548E+00   0.687E-04 -.451E-03 -.674E-04
   -.374E-01 -.609E+02 -.237E+01   0.267E-01 0.608E+02 0.239E+01   0.850E-02 0.591E-01 0.227E-01   0.448E-04 -.881E-03 0.307E-03
   0.367E-01 0.714E+02 -.201E+01   -.429E-01 -.713E+02 0.197E+01   0.905E-02 -.668E-01 0.338E-03   0.186E-05 0.847E-03 -.216E-03
   0.183E-02 -.616E+02 -.344E+00   -.114E-01 0.615E+02 0.305E+00   0.938E-02 0.920E-01 -.127E-02   0.175E-04 -.846E-03 -.362E-04
   0.408E-01 0.706E+02 -.246E+01   -.523E-01 -.705E+02 0.250E+01   0.141E-01 -.956E-01 -.200E-02   0.477E-04 0.813E-03 0.208E-03
   0.675E-02 0.275E+02 0.169E+01   -.681E-02 -.275E+02 -.173E+01   0.245E-02 -.451E-01 0.692E-01   0.396E-04 0.450E-03 -.646E-04
   0.463E-02 -.161E+02 0.172E+01   -.537E-02 0.161E+02 -.168E+01   0.430E-03 0.566E-01 -.693E-01   0.233E-04 -.423E-03 0.253E-04
   -.769E-02 0.275E+02 0.160E+01   0.560E-02 -.274E+02 -.157E+01   0.363E-02 -.529E-01 -.721E-01   -.590E-04 0.461E-03 -.260E-04
   -.561E-02 -.165E+02 0.806E+00   0.438E-02 0.164E+02 -.842E+00   0.110E-02 0.586E-01 0.691E-01   -.319E-04 -.439E-03 0.250E-04
   0.406E+01 -.149E+03 -.370E+02   -.404E+01 0.148E+03 0.383E+02   -.219E-01 0.138E+01 -.128E+01   -.141E-03 -.316E-03 0.828E-03
   0.322E+01 0.164E+03 0.594E+02   -.319E+01 -.163E+03 -.607E+02   -.249E-01 -.140E+01 0.133E+01   -.335E-03 0.124E-02 -.214E-03
   0.315E+01 -.139E+03 0.658E+02   -.315E+01 0.138E+03 -.672E+02   -.120E-01 0.141E+01 0.137E+01   -.325E-03 0.114E-02 0.108E-02
   0.243E+01 0.167E+03 -.471E+02   -.246E+01 -.165E+03 0.484E+02   0.228E-01 -.141E+01 -.134E+01   -.323E-03 0.112E-03 -.253E-03
   0.234E+00 0.109E+03 0.632E+01   -.225E+00 -.109E+03 -.689E+01   -.178E-01 0.302E+00 0.584E+00   -.698E-04 0.288E-03 0.151E-03
   0.474E+00 -.100E+03 0.383E+01   -.447E+00 0.101E+03 -.327E+01   -.224E-01 -.331E+00 -.578E+00   0.107E-04 -.104E-02 0.680E-04
   0.210E+00 0.106E+03 0.186E+01   -.175E+00 -.107E+03 -.133E+01   -.322E-01 0.347E+00 -.524E+00   -.666E-03 0.723E-03 0.253E-03
   0.342E+00 -.103E+03 0.486E+01   -.302E+00 0.103E+03 -.541E+01   -.287E-01 -.362E+00 0.552E+00   -.226E-03 -.126E-02 -.956E-04
   0.346E-01 -.587E+02 0.344E+01   -.427E-01 0.586E+02 -.342E+01   0.741E-02 0.510E-01 0.104E-01   0.263E-04 -.955E-03 -.673E-04
   0.123E+00 0.712E+02 0.222E+01   -.120E+00 -.712E+02 -.224E+01   0.489E-02 -.109E-01 -.323E-01   0.409E-04 0.110E-02 -.117E-03
   -.112E-01 -.572E+02 0.339E+01   0.810E-03 0.571E+02 -.345E+01   0.922E-02 0.108E+00 0.265E-01   -.106E-03 -.102E-02 -.982E-04
   -.686E-02 0.721E+02 0.103E+01   -.769E-02 -.720E+02 -.982E+00   0.182E-01 -.855E-01 -.172E-01   -.969E-04 0.112E-02 0.127E-04
   0.723E-02 0.275E+02 -.791E+00   -.693E-02 -.274E+02 0.750E+00   0.283E-02 -.553E-01 0.698E-01   0.295E-06 0.303E-03 -.506E-04
   0.113E-01 -.142E+02 0.286E+00   -.118E-01 0.141E+02 -.244E+00   0.611E-03 0.564E-01 -.675E-01   0.438E-04 -.506E-03 -.696E-04
   -.644E-02 0.276E+02 -.140E+01   0.274E-02 -.275E+02 0.144E+01   0.501E-02 -.567E-01 -.667E-01   0.675E-05 0.300E-03 -.647E-06
   -.555E-02 -.145E+02 0.123E+01   0.372E-02 0.144E+02 -.126E+01   0.179E-02 0.618E-01 0.697E-01   -.311E-04 -.482E-03 -.106E-03
   0.511E+01 -.134E+03 -.578E+02   -.509E+01 0.133E+03 0.591E+02   -.220E-01 0.141E+01 -.130E+01   -.500E-04 0.489E-04 -.379E-03
   0.374E+01 0.150E+03 0.520E+02   -.372E+01 -.149E+03 -.533E+02   -.228E-01 -.139E+01 0.132E+01   -.133E-03 0.477E-03 -.121E-03
   0.363E+01 -.136E+03 0.382E+02   -.362E+01 0.135E+03 -.395E+02   -.127E-01 0.140E+01 0.134E+01   0.264E-06 0.233E-04 -.157E-03
   0.286E+01 0.151E+03 -.463E+02   -.285E+01 -.149E+03 0.476E+02   -.126E-01 -.137E+01 -.133E+01   -.551E-03 0.336E-03 0.542E-04
   0.416E+00 0.105E+03 -.788E-01   -.395E+00 -.105E+03 -.468E+00   -.256E-01 0.314E+00 0.543E+00   0.523E-04 0.620E-03 -.178E-03
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.604E+00 -.133E+01   0.639E-13 0.490E-12 -.256E-12   -.465E+03 0.758E+00 0.143E+01   -.384E-02 -.821E-02 -.154E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002446     -0.003023      0.032787
      0.00000     12.39458      3.05075        -0.000128      0.015247     -0.034210
      1.93346     10.46111      5.78509         0.001876     -0.012505     -0.035772
      1.93346     12.39458      1.68358         0.000290      0.015663      0.031270
      0.03453     18.24576      4.41050        -0.005011      0.021581     -0.001346
      0.03735      4.60619      3.06192        -0.006782     -0.006752     -0.021028
      1.96478     18.24824      5.80044         0.005906     -0.003398      0.015448
      1.96725      4.60625      1.66943         0.010604     -0.006928     -0.002024
      0.01269      6.58699      4.40594         0.001248     -0.001901     -0.015240
     -0.00221     16.26883      3.06371         0.009768     -0.013539      0.000118
      1.94755      6.58784      5.79501        -0.006316      0.001021      0.012386
      1.93288     16.26771      1.67304         0.002890     -0.018884     -0.000845
      0.00000     14.32804      4.41792        -0.003267     -0.006077      0.034426
      0.00000      8.52765      3.05075         0.007811      0.015853     -0.039565
      1.93346     14.32804      5.78509        -0.002265     -0.007031     -0.031847
      1.93346      8.52765      1.68358         0.002468      0.010804      0.028224
      0.00000     10.46111      9.88659         0.002838     -0.013322      0.031857
      0.00000     12.39458      8.51942         0.000526      0.014393     -0.030809
      1.93346     10.46111     11.25376         0.002010     -0.016502     -0.028484
      1.93346     12.39458      7.15225        -0.000339      0.017097      0.033018
      0.02927     18.24600      9.87686        -0.000830      0.013111      0.007592
      0.03811      4.61041      8.52790        -0.001120     -0.012566      0.008973
      1.96237     18.24259     11.26529         0.005133      0.009395      0.007218
      1.97053      4.60902      7.13995         0.005691     -0.001089     -0.010791
      0.00488      6.58717      9.87375        -0.002430      0.002369     -0.006119
     -0.00168     16.26718      8.53510         0.008394      0.004720     -0.013889
      1.93929      6.58671     11.26482        -0.005826      0.007451      0.010662
      1.93241     16.26818      7.14321         0.003760     -0.018520     -0.015342
      0.00000     14.32804      9.88659        -0.002971     -0.031097      0.051687
      0.00000      8.52765      8.51942        -0.000574      0.014341     -0.032207
      1.93346     14.32804     11.25376        -0.000971     -0.032297     -0.035829
      1.93346      8.52765      7.15225         0.010120      0.019105      0.032097
      0.00000     10.46111     15.35526         0.001354     -0.014724      0.041793
      0.00000     12.39458     13.98809         0.000390      0.016157     -0.034700
      1.93346     10.46111      0.31642         0.003173     -0.005883     -0.039110
      1.93346     12.39458     12.62092         0.000460      0.012541      0.037544
      0.03342     18.24376     15.34487        -0.006280      0.007187     -0.026705
      0.03947      4.60659     13.99797        -0.005131     -0.002925      0.001991
      1.96633     18.24206      0.32591         0.001183      0.022876      0.018259
      1.97152      4.60763     12.60836        -0.000119     -0.003981     -0.007681
      0.00715      6.58674     15.34183         0.004986     -0.002098     -0.007919
     -0.00087     16.26650     13.99973         0.010400     -0.008545      0.017488
      1.94134      6.58708      0.32590        -0.004001      0.004653      0.027676
      1.93343     16.26551     12.60956        -0.002041     -0.004753     -0.010463
      0.00000     14.32804     15.35526        -0.002314     -0.022035      0.050408
      0.00000      8.52765     13.98809         0.002696      0.020091     -0.042700
      1.93346     14.32804      0.31642        -0.000299     -0.008916     -0.040791
      1.93346      8.52765     12.62092         0.002401      0.005185      0.042646
      3.86693     10.46111      4.41792         0.002268     -0.001531      0.028231
      3.86693     12.39458      3.05075        -0.000444      0.014721     -0.029859
      5.80039     10.46111      5.78509         0.001320     -0.013131     -0.037996
      5.80039     12.39458      1.68358        -0.000332      0.016599      0.032383
      3.90013     18.24333      4.41531         0.006816      0.013824     -0.015161
      3.90243      4.61219      3.05508         0.011240     -0.016415      0.018019
      5.83569     18.25173      5.79947        -0.011962     -0.020881      0.007415
      5.83818      4.60635      1.67146        -0.008486     -0.010162     -0.004658
      3.88035      6.58869      4.40076        -0.008991     -0.000253      0.015240
      3.86618     16.26921      3.06708         0.004667     -0.028889     -0.013251
      5.81214      6.58651      5.79622         0.001490      0.008610      0.002184
      5.79809     16.26931      1.67078         0.011449     -0.025302      0.005361
      3.86693     14.32804      4.41792        -0.000765     -0.018298      0.035116
      3.86693      8.52765      3.05075         0.008242      0.046690     -0.049624
      5.80039     14.32804      5.78509        -0.001408     -0.002453     -0.033647
      5.80039      8.52765      1.68358         0.003385      0.016557      0.031836
      3.86693     10.46111      9.88659         0.002978     -0.013385      0.028755
      3.86693     12.39458      8.51942         0.000064      0.013015     -0.026566
      5.80039     10.46111     11.25376         0.001155     -0.017168     -0.029516
      5.80039     12.39458      7.15225        -0.000226      0.018376      0.035991
      3.89677     18.23922      9.87974         0.002341      0.013630     -0.000636
      3.90577      4.61246      8.52497         0.002273     -0.010416      0.014721
      5.83090     18.24477     11.26488        -0.000100      0.000090      0.012048
      5.83971      4.60759      7.13986        -0.002407      0.015357     -0.003459
      3.87314      6.58786      9.87260        -0.004484      0.000745     -0.004539
      3.86614     16.26455      8.53497         0.004537      0.005560     -0.015832
      5.80523      6.58535     11.26747         0.004846      0.005432      0.007995
      5.79958     16.27019      7.14126         0.007724     -0.021543     -0.003439
      3.86693     14.32804      9.88659        -0.000805     -0.049630      0.052257
      3.86693      8.52765      8.51942         0.002570      0.026701     -0.032091
      5.80039     14.32804     11.25376        -0.001246     -0.028617     -0.036348
      5.80039      8.52765      7.15225         0.006303      0.017632      0.031582
      3.86693     10.46111     15.35526         0.000740     -0.014199      0.039647
      3.86693     12.39458     13.98809        -0.000207      0.016065     -0.032899
      5.80039     10.46111      0.31642         0.003553     -0.006409     -0.040059
      5.80039     12.39458     12.62092         0.000148      0.013760      0.039292
      3.90004     18.24198     15.34646        -0.000229      0.003078     -0.020843
      3.90362      4.60967     13.99655         0.004805     -0.005959      0.008191
      5.83397     18.24464      0.32480         0.005232      0.003515      0.011842
      5.83872      4.60529     12.61243         0.005637      0.007885     -0.023338
      3.87623      6.58806     15.34210        -0.006236     -0.007715     -0.005915
      3.86772     16.26593     14.00041        -0.004384     -0.008147      0.014081
      5.80861      6.58624      0.32856         0.001285      0.009921      0.013048
      5.80010     16.26665     12.60885         0.006646     -0.002095     -0.011622
      3.86693     14.32804     15.35526        -0.000312     -0.031898      0.049643
      3.86693      8.52765     13.98809         0.006341      0.030119     -0.041725
      5.80039     14.32804      0.31642        -0.004178     -0.008392     -0.041690
      5.80039      8.52765     12.62092         0.001238      0.009048      0.043467
      7.40258     24.91540      8.59248         0.036576     -0.000200      0.046140
      0.11891      3.29698      4.13285        -0.006097      0.016286      0.008314
      2.05236      3.30035      0.59375        -0.001909      0.020185      0.015963
      0.11978      3.30579      9.60454         0.011994      0.007033     -0.014923
      2.04963      3.30494      6.06265        -0.004521      0.005904     -0.009037
      0.12284      3.30216     15.07553        -0.011357      0.008067     -0.006127
      2.05481      3.30488     11.53024        -0.000642     -0.000789     -0.002896
      3.98791      3.31533      4.14095        -0.014171     -0.018561     -0.001656
      5.91808      3.30139      0.59452         0.004196      0.012817      0.009811
      3.99274      3.31259      9.60681        -0.007292     -0.009785     -0.006816
      5.92062      3.30368      6.06369        -0.010095     -0.003613     -0.013417
      3.98363      3.30725     15.07576        -0.008604      0.002697      0.000859
      5.92147      3.30610     11.52989        -0.007446      0.005588      0.007404
      0.12013     19.55188      3.33590         0.001167     -0.006979      0.001864
      2.04636     19.55158      6.87757        -0.000858      0.000297      0.001354
      0.11085     19.55329      8.80332         0.000262     -0.007060      0.005686
      2.05074     19.54226     12.34719        -0.005383      0.002529     -0.009186
      0.11671     19.54824     14.26687        -0.002234     -0.010815      0.011395
      2.04949     19.54638      1.40261         0.002719     -0.001479      0.001866
      3.98703     19.53787      3.32837        -0.002359      0.034813      0.000877
      5.91679     19.55689      6.87593        -0.012205      0.001791      0.007031
      3.98451     19.53997      8.79923        -0.004839      0.013985     -0.003233
      5.91359     19.54929     12.34199        -0.003859     -0.004671     -0.005793
      3.98296     19.54304     14.26635        -0.000581      0.007564      0.000541
      5.91864     19.54710      1.40229        -0.002382      0.007129      0.003574
      7.09438      3.21895      4.78290         0.005852      0.005119      0.004524
      1.29598      3.22215     -0.05921        -0.004061      0.007141      0.000299
      7.09570      3.22875     10.25500        -0.002234      0.004276      0.012425
      1.29225      3.22679      5.41073         0.009728      0.003965      0.008530
      7.09781      3.22220     15.72485        -0.003744      0.008819     -0.000381
      1.29834      3.22777     10.87740        -0.000506      0.004560      0.004911
      3.22857      3.23551      4.79008         0.001266      0.004349     -0.004987
      5.15893      3.22501     -0.05515         0.006772      0.006428     -0.005125
      3.23463      3.23328     10.25679        -0.008692     -0.001487      0.004465
      5.16181      3.22765      5.41305         0.008611      0.011774      0.000168
      3.22560      3.23239     15.72739         0.006539     -0.002624     -0.001660
      5.16490      3.23596     10.87573         0.001911     -0.003838      0.002178
      7.09715     19.63115      2.68544        -0.009518     -0.006432     -0.013366
      1.28964     19.63355      7.52946         0.005530     -0.009769     -0.009287
      7.09074     19.63002      8.14735         0.001511     -0.010116      0.007022
      1.29473     19.62201     13.00059        -0.006386     -0.008806     -0.007817
      7.09375     19.62747     13.61511        -0.005164     -0.010636      0.000805
      1.29482     19.62462      2.05690        -0.002247     -0.006914     -0.005898
      3.23010     19.61774      2.67739        -0.012739     -0.005843     -0.003391
      5.16206     19.62638      7.53275        -0.004562     -0.006986     -0.012751
      3.22590     19.62348      8.14992        -0.002536     -0.005075     -0.000622
      5.15807     19.62091     12.99703         0.001358      0.002324     -0.002243
      3.22690     19.61777     13.61238        -0.005805     -0.003420     -0.000050
      5.16282     19.61999      2.05589        -0.003768     -0.001248      0.004397
      6.94512     26.98028     10.46748        -0.002472      0.019626     -0.016199
      5.41297     26.29994     11.08497        -0.009070     -0.004221     -0.019285
      6.93121     26.03608     11.98039         0.001777      0.011953     -0.005528
      6.76516     23.63322     11.89806         0.004198     -0.015149     -0.004344
      5.23324     23.63325     10.98821        -0.013032      0.002190     -0.020397
      6.66772     22.79945     10.32471        -0.007483     -0.016000     -0.015032
      6.59183     27.13359      7.03125         0.002359      0.006900      0.015673
      6.23331     26.31878      5.48446         0.006329      0.007725      0.027492
      4.95364     26.49579      6.71343         0.007306     -0.003484      0.008058
      4.77497     23.82340      6.61271         0.005851      0.001481      0.006783
      6.07031     23.92439      5.39169         0.006425     -0.009174      0.024429
      6.31336     22.95214      6.86746        -0.000954     -0.011707      0.012105
      0.52297     26.14068      8.56086         0.023868     -0.003689     -0.008993
      0.34963     23.59153      8.46583         0.021461     -0.003215     -0.010606
      6.77378     24.89892     10.20911         0.005925     -0.004875     -0.039292
      6.45611     25.03532      7.14630         0.020642     -0.011757     -0.021231
      6.49752     26.10744     10.96419        -0.012492      0.000648     -0.001367
      6.33447     23.68855     10.87964        -0.006976      0.004982     -0.010486
      6.03624     26.30164      6.57433        -0.046866      0.017268      0.003847
      5.87410     23.88357      6.48097        -0.049893     -0.003396      0.008855
 -----------------------------------------------------------------------------------
    total drift:                                0.026582      0.145382      0.092891


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7894250262 eV

  energy  without entropy=     -902.8798075695  energy(sigma->0) =     -902.81955254
 
 d Force = 0.1420106E-02[ 0.105E-02, 0.179E-02]  d Energy = 0.1409168E-02 0.109E-04
 d Force = 0.8349851E+01[ 0.836E+01, 0.834E+01]  d Ewald  = 0.8349849E+01 0.152E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001409  1 .order   -0.001420   -0.001786   -0.001054
  (g-gl).g = 0.402E-02      g.g   = 0.403E-02  gl.gl    = 0.585E-02
 g(Force)  = 0.403E-02   g(Stress)= 0.000E+00 ortho     = 0.941E-04
 gamma     =   0.68652
 trial     =   0.43565
 opt step  =   1.06352  (harmonic =   1.06352) maximal distance =0.01596115
 next E    =  -902.790196   (d E  =  -0.00218)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  141(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.8678125E-03  (-0.8988448E-01)
 number of electron     595.9999732 magnetization 
 augmentation part       -4.7262263 magnetization 

  free energy =  -0.902788555028E+03  energy without entropy=  -0.902877042881E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  141(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1850787E-02  (-0.2104866E-02)
 number of electron     595.9999732 magnetization 
 augmentation part       -4.7243841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8964
  0.8964

  free energy =  -0.902790405815E+03  energy without entropy=  -0.902883596970E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  141(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2497785E-04  (-0.9960982E-04)
 number of electron     595.9999732 magnetization 
 augmentation part       -4.7280332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8126
  1.1666  0.4586

  free energy =  -0.902790430793E+03  energy without entropy=  -0.902875450879E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  141(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.2092324E-03  (-0.4744039E-04)
 number of electron     595.9999732 magnetization 
 augmentation part       -4.7245167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2088
  2.3043  0.9888  0.3334

  free energy =  -0.902790221560E+03  energy without entropy=  -0.902882326926E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  141(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2796217E-04  (-0.2686596E-04)
 number of electron     595.9999732 magnetization 
 augmentation part       -4.7252639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1757
  2.3166  1.0246  1.0246  0.3368

  free energy =  -0.902790193598E+03  energy without entropy=  -0.902880421479E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  141(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.4184389E-05  (-0.7483003E-05)
 number of electron     595.9999732 magnetization 
 augmentation part       -4.7252639 magnetization 

  free energy =  -0.902790197783E+03  energy without entropy=  -0.902880330616E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6459       2 -87.6452       3 -87.6445       4 -87.6440       5 -88.0252
       6 -88.0268       7 -88.0215       8 -88.0234       9 -87.6323      10 -87.6317
      11 -87.6296      12 -87.6295      13 -87.6535      14 -87.6557      15 -87.6540
      16 -87.6555      17 -87.6448      18 -87.6449      19 -87.6436      20 -87.6440
      21 -88.0225      22 -88.0216      23 -88.0193      24 -88.0231      25 -87.6287
      26 -87.6277      27 -87.6297      28 -87.6287      29 -87.6532      30 -87.6541
      31 -87.6514      32 -87.6550      33 -87.6445      34 -87.6446      35 -87.6439
      36 -87.6432      37 -88.0212      38 -88.0260      39 -88.0195      40 -88.0219
      41 -87.6291      42 -87.6270      43 -87.6307      44 -87.6267      45 -87.6535
      46 -87.6534      47 -87.6542      48 -87.6537      49 -87.6433      50 -87.6431
      51 -87.6449      52 -87.6441      53 -88.0202      54 -88.0178      55 -88.0258
      56 -88.0211      57 -87.6263      58 -87.6278      59 -87.6290      60 -87.6286
      61 -87.6502      62 -87.6507      63 -87.6551      64 -87.6548      65 -87.6429
      66 -87.6430      67 -87.6439      68 -87.6448      69 -88.0155      70 -88.0202
      71 -88.0177      72 -88.0195      73 -87.6281      74 -87.6232      75 -87.6294
      76 -87.6305      77 -87.6501      78 -87.6518      79 -87.6526      80 -87.6547
      81 -87.6435      82 -87.6435      83 -87.6441      84 -87.6439      85 -88.0164
      86 -88.0193      87 -88.0167      88 -88.0213      89 -87.6285      90 -87.6267
      91 -87.6295      92 -87.6272      93 -87.6522      94 -87.6520      95 -87.6538
      96 -87.6527      97 -86.2224      98 -74.8241      99 -74.8182     100 -74.8181
     101 -74.8194     102 -74.8252     103 -74.8158     104 -74.8140     105 -74.8140
     106 -74.8211     107 -74.8162     108 -74.8103     109 -74.8146     110 -74.8259
     111 -74.8150     112 -74.8183     113 -74.8146     114 -74.8215     115 -74.8165
     116 -74.8210     117 -74.8312     118 -74.8176     119 -74.8156     120 -74.8129
     121 -74.8096     122 -38.2291     123 -38.2062     124 -38.2068     125 -38.2130
     126 -38.2172     127 -38.2080     128 -38.2051     129 -38.2110     130 -38.2170
     131 -38.2081     132 -38.1961     133 -38.2041     134 -38.2330     135 -38.2054
     136 -38.2151     137 -38.1968     138 -38.2073     139 -38.2114     140 -38.2134
     141 -38.2093     142 -38.1978     143 -38.1979     144 -38.1922     145 -38.2044
     146 -34.9906     147 -34.6957     148 -34.7583     149 -34.7542     150 -34.6852
     151 -34.9786     152 -34.9851     153 -34.7698     154 -34.6902     155 -34.6781
     156 -34.7642     157 -34.9744     158 -33.4507     159 -33.4733     160 -66.0396
     161 -66.0424     162 -52.1075     163 -52.1012     164 -52.1032     165 -52.0993
 
 
 
 E-fermi :   2.2554     XC(G=0):  -6.8050     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4967      2.00000
      2     -19.4962      2.00000
      3     -19.4677      2.00000
      4     -19.4673      2.00000
      5     -19.4655      2.00000
      6     -19.4652      2.00000
      7     -19.0190      2.00000
      8     -19.0146      2.00000
      9     -19.0141      2.00000
     10     -19.0124      2.00000
     11     -19.0100      2.00000
     12     -19.0091      2.00000
     13     -19.0089      2.00000
     14     -19.0085      2.00000
     15     -19.0079      2.00000
     16     -19.0069      2.00000
     17     -19.0060      2.00000
     18     -19.0049      2.00000
     19     -18.6054      2.00000
     20     -18.6034      2.00000
     21     -18.6002      2.00000
     22     -18.5985      2.00000
     23     -18.5609      2.00000
     24     -18.5601      2.00000
     25     -15.4344      2.00000
     26     -15.2108      2.00000
     27     -10.5244      2.00000
     28     -10.4696      2.00000
     29     -10.2393      2.00000
     30      -9.9064      2.00000
     31      -9.7697      2.00000
     32      -9.7694      2.00000
     33      -9.4569      2.00000
     34      -9.4563      2.00000
     35      -9.4433      2.00000
     36      -9.0389      2.00000
     37      -9.0377      2.00000
     38      -8.9273      2.00000
     39      -8.7516      2.00000
     40      -8.6184      2.00000
     41      -8.6179      2.00000
     42      -8.3995      2.00000
     43      -8.3986      2.00000
     44      -8.3538      2.00000
     45      -8.2857      2.00000
     46      -8.2836      2.00000
     47      -8.2633      2.00000
     48      -8.2610      2.00000
     49      -8.1241      2.00000
     50      -8.1229      2.00000
     51      -8.1212      2.00000
     52      -8.1204      2.00000
     53      -8.1185      2.00000
     54      -8.1100      2.00000
     55      -8.1096      2.00000
     56      -8.0441      2.00000
     57      -8.0402      2.00000
     58      -8.0246      2.00000
     59      -8.0239      2.00000
     60      -8.0228      2.00000
     61      -8.0225      2.00000
     62      -8.0212      2.00000
     63      -8.0196      2.00000
     64      -7.8127      2.00000
     65      -7.8122      2.00000
     66      -7.8110      2.00000
     67      -7.8099      2.00000
     68      -7.7879      2.00000
     69      -7.7852      2.00000
     70      -7.6838      2.00000
     71      -7.4328      2.00000
     72      -7.4307      2.00000
     73      -7.3969      2.00000
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    270      -0.2575      2.00000
    271      -0.2563      2.00000
    272      -0.2553      2.00000
    273      -0.1614      2.00000
    274      -0.1591      2.00000
    275      -0.0957      2.00000
    276      -0.0952      2.00000
    277      -0.0672      2.00000
    278      -0.0663      2.00000
    279       0.0205      2.00000
    280       0.0224      2.00000
    281       0.0230      2.00000
    282       0.0245      2.00000
    283       0.1018      2.00000
    284       0.1024      2.00000
    285       0.1026      2.00000
    286       0.1045      2.00000
    287       0.4275      2.00000
    288       0.4284      2.00000
    289       0.4292      2.00000
    290       0.4294      2.00000
    291       0.6002      2.00000
    292       0.6006      2.00000
    293       0.6010      2.00000
    294       0.6020      2.00000
    295       0.6473      2.00000
    296       0.6498      2.00000
    297       1.5697      2.00001
    298       2.0925      1.98744
    299       2.4991     -0.07090
    300       2.5004     -0.07092
    301       2.7627     -0.00196
    302       2.7645     -0.00189
    303       3.0165     -0.00000
    304       3.0167     -0.00000
    305       3.3119     -0.00000
    306       3.3157     -0.00000
    307       3.3218     -0.00000
    308       3.3222     -0.00000
    309       3.3227     -0.00000
    310       3.3237     -0.00000
    311       3.4213     -0.00000
    312       3.4223     -0.00000
    313       3.4224     -0.00000
    314       3.4239     -0.00000
    315       3.6416     -0.00000
    316       3.6445     -0.00000
    317       3.6625     -0.00000
    318       3.6647     -0.00000
    319       3.6651     -0.00000
    320       3.6675     -0.00000
    321       3.6934     -0.00000
    322       3.6944     -0.00000
    323       3.6982     -0.00000
    324       3.7024     -0.00000
    325       3.7782     -0.00000
    326       3.7802     -0.00000
    327       3.7820     -0.00000
    328       3.7832     -0.00000
    329       4.0674     -0.00000
    330       4.0686     -0.00000
    331       4.0691     -0.00000
    332       4.0718     -0.00000
    333       4.1151     -0.00000
    334       4.1164     -0.00000
    335       4.2101     -0.00000
    336       4.2112     -0.00000
    337       4.2227     -0.00000
    338       4.2238     -0.00000
    339       4.3994     -0.00000
    340       4.4004     -0.00000
    341       4.4009     -0.00000
    342       4.4024     -0.00000
    343       4.4952     -0.00000
    344       4.4956     -0.00000
    345       4.4961     -0.00000
    346       4.4969     -0.00000
    347       4.4980     -0.00000
    348       4.4998     -0.00000
    349       4.5502     -0.00000
    350       4.5513     -0.00000
    351       4.5522     -0.00000
    352       4.5522     -0.00000
    353       4.5908     -0.00000
    354       4.5983     -0.00000
    355       4.8275     -0.00000
    356       4.8294     -0.00000
    357       4.8316     -0.00000
    358       4.8327     -0.00000
    359       4.9555     -0.00000
    360       4.9581     -0.00000
    361       4.9969     -0.00000
    362       4.9974     -0.00000
    363       4.9978     -0.00000
    364       4.9980     -0.00000
    365       5.0013     -0.00000
    366       5.0040     -0.00000
    367       5.1287     -0.00000
    368       5.1310     -0.00000
    369       5.1319     -0.00000
    370       5.1343     -0.00000
    371       5.1488     -0.00000
    372       5.1550     -0.00000
    373       5.3168     -0.00000
    374       5.3241     -0.00000
    375       5.3607     -0.00000
    376       5.3620     -0.00000
    377       5.3640     -0.00000
    378       5.3645     -0.00000
    379       5.4184     -0.00000
    380       5.4191     -0.00000
    381       5.4201     -0.00000
    382       5.4214     -0.00000
    383       5.6526     -0.00000
    384       5.6534     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.863  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23601.42682-33641.17961 23953.08840    50.99027   -55.44290    99.73504
  Hartree 30464.36830-24484.56568 29725.08572    32.12471   -50.15099    71.71500
  E(xc)   -2173.75455 -2177.03268 -2170.76364     0.06759    -0.00127     0.06938
  Local  -61489.33322 50619.11170-61016.91636   -80.72724   105.49830  -169.50784
  n-local  2965.16252  2971.73808  2981.57282     0.51529     0.14467     0.61965
  augment  -398.29802  -385.44446  -397.58987    -0.10979     0.02161    -0.07526
  Kinetic  6762.54125  6813.46325  6612.02141    -2.66383    -0.32013    -2.61388
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.5358883    -21.5583892    -51.1505015      0.1969825     -0.2507173     -0.0579156
  in kB       -2.4555339     -9.5625766    -22.6886427      0.0873748     -0.1112098     -0.0256894
  external PRESSURE =     -11.5689177 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.883E-03 0.276E+02 0.172E+01   0.571E-03 -.275E+02 -.174E+01   0.282E-02 -.494E-01 0.621E-01   -.409E-04 0.721E-03 -.260E-04
   -.574E-02 -.161E+02 0.171E+01   0.499E-02 0.161E+02 -.168E+01   0.759E-03 0.581E-01 -.632E-01   -.243E-04 -.647E-03 -.428E-04
   0.142E-01 0.275E+02 0.161E+01   -.141E-01 -.274E+02 -.157E+01   0.184E-02 -.564E-01 -.719E-01   0.997E-04 0.624E-03 -.901E-04
   0.683E-02 -.165E+02 0.805E+00   -.601E-02 0.164E+02 -.841E+00   -.382E-03 0.591E-01 0.687E-01   0.532E-04 -.576E-03 0.494E-04
   0.171E+01 -.148E+03 -.355E+02   -.167E+01 0.147E+03 0.369E+02   -.375E-01 0.137E+01 -.134E+01   0.257E-03 0.138E-02 0.650E-03
   0.240E+01 0.163E+03 0.584E+02   -.238E+01 -.162E+03 -.598E+02   -.337E-01 -.138E+01 0.136E+01   0.709E-03 -.159E-02 0.757E-04
   0.195E+01 -.142E+03 0.650E+02   -.196E+01 0.141E+03 -.664E+02   0.816E-02 0.141E+01 0.134E+01   0.688E-03 0.179E-02 0.139E-02
   0.270E+01 0.167E+03 -.472E+02   -.271E+01 -.165E+03 0.485E+02   0.121E-01 -.142E+01 -.135E+01   0.375E-03 -.231E-03 -.420E-03
   0.924E-01 0.109E+03 0.658E+01   -.789E-01 -.109E+03 -.707E+01   -.142E-01 0.285E+00 0.488E+00   0.252E-03 0.168E-02 -.148E-03
   0.236E+00 -.101E+03 0.380E+01   -.206E+00 0.101E+03 -.329E+01   -.226E-01 -.296E+00 -.519E+00   0.411E-04 -.212E-02 -.943E-04
   0.197E+00 0.107E+03 0.187E+01   -.193E+00 -.107E+03 -.134E+01   -.167E-01 0.339E+00 -.515E+00   0.895E-03 0.976E-03 0.181E-03
   0.363E+00 -.103E+03 0.473E+01   -.342E+00 0.103E+03 -.528E+01   -.162E-01 -.354E+00 0.551E+00   0.326E-03 -.187E-02 -.285E-03
   -.524E-01 -.587E+02 0.351E+01   0.413E-01 0.587E+02 -.346E+01   0.878E-02 0.813E-01 -.112E-01   0.313E-04 -.160E-02 0.217E-04
   0.851E-01 0.715E+02 0.209E+01   -.815E-01 -.714E+02 -.215E+01   0.496E-02 -.802E-01 0.142E-01   0.605E-04 0.171E-02 -.331E-03
   0.101E-02 -.573E+02 0.341E+01   -.108E-01 0.572E+02 -.346E+01   0.708E-02 0.996E-01 0.167E-01   0.104E-03 -.144E-02 -.384E-03
   0.812E-01 0.721E+02 0.106E+01   -.958E-01 -.720E+02 -.100E+01   0.174E-01 -.107E+00 -.290E-01   0.705E-04 0.152E-02 0.325E-03
   -.485E-02 0.275E+02 -.780E+00   0.489E-02 -.275E+02 0.750E+00   0.333E-02 -.574E-01 0.633E-01   -.630E-05 0.431E-03 -.708E-04
   -.136E-01 -.142E+02 0.276E+00   0.134E-01 0.141E+02 -.246E+00   0.569E-03 0.627E-01 -.603E-01   -.663E-04 -.834E-03 -.529E-04
   0.452E-02 0.276E+02 -.140E+01   -.558E-02 -.276E+02 0.144E+01   0.315E-02 -.604E-01 -.655E-01   -.172E-04 0.409E-03 0.443E-04
   0.656E-02 -.145E+02 0.122E+01   -.637E-02 0.144E+02 -.126E+01   -.262E-03 0.602E-01 0.708E-01   0.473E-04 -.796E-03 -.929E-04
   0.320E+00 -.132E+03 -.574E+02   -.330E+00 0.130E+03 0.587E+02   0.159E-01 0.142E+01 -.133E+01   0.968E-04 0.606E-03 0.312E-04
   0.184E+01 0.149E+03 0.516E+02   -.185E+01 -.148E+03 -.530E+02   -.614E-02 -.140E+01 0.132E+01   0.495E-03 0.310E-03 0.801E-04
   0.203E+01 -.140E+03 0.394E+02   -.201E+01 0.139E+03 -.407E+02   -.285E-01 0.141E+01 0.130E+01   0.247E-04 0.738E-03 -.157E-03
   0.225E+01 0.152E+03 -.464E+02   -.224E+01 -.151E+03 0.477E+02   0.490E-02 -.141E+01 -.133E+01   0.532E-03 -.156E-03 -.523E-04
   0.177E+00 0.105E+03 -.849E-01   -.146E+00 -.105E+03 -.443E+00   -.314E-01 0.322E+00 0.537E+00   -.118E-04 0.124E-02 -.838E-04
   -.118E+00 -.891E+02 -.110E+01   0.137E+00 0.894E+02 0.162E+01   -.126E-01 -.308E+00 -.544E+00   -.262E-03 -.621E-03 0.227E-03
   0.268E+00 0.106E+03 -.581E+01   -.248E+00 -.107E+03 0.633E+01   -.276E-01 0.343E+00 -.527E+00   0.177E-03 0.108E-02 0.354E-03
   0.260E+00 -.909E+02 0.648E+01   -.228E+00 0.912E+02 -.700E+01   -.278E-01 -.353E+00 0.515E+00   0.513E-03 -.564E-03 -.985E-04
   -.871E-01 -.553E+02 -.155E+01   0.766E-01 0.552E+02 0.159E+01   0.850E-02 0.495E-01 0.105E-01   -.981E-05 -.141E-02 0.196E-03
   -.217E-01 0.689E+02 0.241E+00   0.491E-04 -.688E+02 -.281E+00   0.209E-01 -.711E-01 0.805E-02   -.124E-03 0.144E-02 -.114E-03
   -.121E-01 -.564E+02 -.278E+01   0.147E-02 0.563E+02 0.276E+01   0.920E-02 0.511E-01 -.733E-02   -.382E-04 -.143E-02 -.231E-03
   0.141E+00 0.692E+02 0.125E+01   -.131E+00 -.691E+02 -.121E+01   0.793E-03 -.860E-01 -.130E-01   0.214E-03 0.139E-02 0.315E-03
   -.674E-02 0.278E+02 -.103E+01   0.407E-02 -.278E+02 0.999E+00   0.420E-02 -.608E-01 0.738E-01   -.574E-04 0.568E-03 0.215E-04
   -.854E-02 -.158E+02 -.190E+01   0.828E-02 0.157E+02 0.193E+01   0.913E-03 0.623E-01 -.668E-01   0.472E-05 -.744E-03 0.153E-03
   0.123E-01 0.278E+02 -.115E+00   -.107E-01 -.278E+02 0.149E+00   0.197E-02 -.507E-01 -.734E-01   0.205E-04 0.703E-03 0.391E-04
   0.234E-02 -.152E+02 -.212E+01   -.203E-02 0.151E+02 0.208E+01   0.335E-03 0.534E-01 0.780E-01   -.374E-04 -.805E-03 0.326E-04
   0.226E+01 -.159E+03 -.601E+02   -.226E+01 0.158E+03 0.614E+02   -.641E-02 0.143E+01 -.135E+01   0.178E-04 -.163E-02 -.377E-04
   0.249E+01 0.163E+03 0.432E+02   -.249E+01 -.162E+03 -.445E+02   -.950E-02 -.141E+01 0.135E+01   -.209E-03 0.185E-02 -.556E-03
   0.265E+01 -.162E+03 0.499E+02   -.263E+01 0.160E+03 -.512E+02   -.183E-01 0.141E+01 0.132E+01   0.587E-04 -.741E-03 -.543E-03
   0.254E+01 0.159E+03 -.603E+02   -.252E+01 -.158E+03 0.616E+02   -.224E-01 -.142E+01 -.133E+01   0.163E-03 0.783E-03 -.381E-03
   0.262E+00 0.112E+03 -.311E+00   -.234E+00 -.112E+03 -.199E+00   -.257E-01 0.312E+00 0.511E+00   -.615E-04 0.103E-02 -.434E-03
   0.197E+00 -.991E+02 -.865E+01   -.168E+00 0.995E+02 0.919E+01   -.251E-01 -.333E+00 -.537E+00   0.853E-04 -.691E-03 0.517E-03
   0.258E+00 0.112E+03 -.235E+01   -.248E+00 -.113E+03 0.285E+01   -.140E-01 0.350E+00 -.489E+00   0.360E-03 0.567E-03 0.405E-04
   0.200E+00 -.957E+02 -.525E+01   -.183E+00 0.960E+02 0.469E+01   -.115E-01 -.338E+00 0.560E+00   0.104E-03 -.624E-03 -.889E-04
   -.346E-01 -.608E+02 -.235E+01   0.239E-01 0.608E+02 0.238E+01   0.886E-02 0.611E-01 0.179E-01   0.565E-04 -.134E-02 0.443E-03
   0.358E-01 0.714E+02 -.205E+01   -.411E-01 -.713E+02 0.200E+01   0.918E-02 -.709E-01 0.550E-02   0.216E-05 0.126E-02 -.306E-03
   0.516E-02 -.615E+02 -.358E+00   -.152E-01 0.614E+02 0.318E+00   0.960E-02 0.902E-01 -.405E-03   0.250E-04 -.127E-02 -.585E-04
   0.453E-01 0.706E+02 -.244E+01   -.560E-01 -.705E+02 0.249E+01   0.138E-01 -.973E-01 -.642E-02   0.663E-04 0.122E-02 0.307E-03
   0.633E-02 0.275E+02 0.170E+01   -.607E-02 -.275E+02 -.174E+01   0.228E-02 -.447E-01 0.693E-01   0.609E-04 0.652E-03 -.981E-04
   0.427E-02 -.161E+02 0.173E+01   -.512E-02 0.161E+02 -.169E+01   0.528E-03 0.574E-01 -.691E-01   0.364E-04 -.635E-03 0.423E-04
   -.113E-01 0.275E+02 0.161E+01   0.876E-02 -.274E+02 -.158E+01   0.401E-02 -.544E-01 -.708E-01   -.873E-04 0.663E-03 -.310E-04
   -.766E-02 -.165E+02 0.806E+00   0.633E-02 0.164E+02 -.841E+00   0.117E-02 0.594E-01 0.685E-01   -.513E-04 -.653E-03 0.231E-04
   0.401E+01 -.149E+03 -.370E+02   -.398E+01 0.148E+03 0.383E+02   -.195E-01 0.137E+01 -.127E+01   -.232E-03 -.456E-03 0.107E-02
   0.315E+01 0.164E+03 0.593E+02   -.312E+01 -.162E+03 -.606E+02   -.296E-01 -.142E+01 0.132E+01   -.465E-03 0.165E-02 -.279E-03
   0.309E+01 -.139E+03 0.659E+02   -.309E+01 0.138E+03 -.672E+02   -.138E-01 0.139E+01 0.134E+01   -.455E-03 0.152E-02 0.152E-02
   0.240E+01 0.167E+03 -.470E+02   -.242E+01 -.165E+03 0.483E+02   0.276E-01 -.141E+01 -.136E+01   -.458E-03 0.383E-04 -.506E-03
   0.219E+00 0.108E+03 0.631E+01   -.209E+00 -.109E+03 -.688E+01   -.151E-01 0.327E+00 0.579E+00   -.945E-04 0.449E-03 0.197E-03
   0.481E+00 -.100E+03 0.387E+01   -.452E+00 0.101E+03 -.331E+01   -.252E-01 -.332E+00 -.582E+00   0.225E-04 -.149E-02 0.889E-04
   0.109E+00 0.106E+03 0.189E+01   -.808E-01 -.107E+03 -.137E+01   -.248E-01 0.360E+00 -.535E+00   -.930E-03 0.110E-02 0.340E-03
   0.304E+00 -.103E+03 0.485E+01   -.265E+00 0.103E+03 -.539E+01   -.257E-01 -.364E+00 0.555E+00   -.319E-03 -.180E-02 -.128E-03
   0.339E-01 -.587E+02 0.345E+01   -.417E-01 0.586E+02 -.343E+01   0.721E-02 0.505E-01 0.115E-01   0.451E-04 -.142E-02 -.103E-03
   0.124E+00 0.713E+02 0.220E+01   -.120E+00 -.712E+02 -.222E+01   0.492E-02 -.232E-01 -.238E-01   0.631E-04 0.162E-02 -.163E-03
   -.186E-01 -.572E+02 0.339E+01   0.820E-02 0.571E+02 -.346E+01   0.944E-02 0.110E+00 0.287E-01   -.151E-03 -.151E-02 -.151E-03
   -.122E-01 0.721E+02 0.103E+01   -.318E-02 -.720E+02 -.982E+00   0.186E-01 -.893E-01 -.197E-01   -.143E-03 0.163E-02 0.156E-04
   0.669E-02 0.275E+02 -.791E+00   -.689E-02 -.274E+02 0.752E+00   0.331E-02 -.563E-01 0.687E-01   0.191E-05 0.449E-03 -.724E-04
   0.125E-01 -.142E+02 0.285E+00   -.131E-01 0.141E+02 -.244E+00   0.661E-03 0.562E-01 -.669E-01   0.656E-04 -.764E-03 -.791E-04
   -.729E-02 0.276E+02 -.141E+01   0.356E-02 -.276E+02 0.144E+01   0.512E-02 -.581E-01 -.650E-01   0.933E-05 0.457E-03 0.745E-05
   -.763E-02 -.144E+02 0.123E+01   0.609E-02 0.144E+02 -.126E+01   0.160E-02 0.621E-01 0.682E-01   -.412E-04 -.726E-03 -.156E-03
   0.508E+01 -.134E+03 -.578E+02   -.506E+01 0.133E+03 0.591E+02   -.139E-01 0.141E+01 -.129E+01   -.934E-04 0.215E-03 -.533E-03
   0.367E+01 0.150E+03 0.519E+02   -.365E+01 -.149E+03 -.532E+02   -.305E-01 -.140E+01 0.132E+01   -.175E-03 0.681E-03 -.817E-04
   0.362E+01 -.136E+03 0.381E+02   -.361E+01 0.135E+03 -.395E+02   -.253E-01 0.140E+01 0.134E+01   0.863E-05 0.249E-03 -.122E-03
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.401E+00 -.147E+01   -.554E-12 0.426E-13 -.426E-13   -.465E+03 0.560E+00 0.159E+01   -.416E-02 -.106E-01 -.187E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002245     -0.003376      0.033707
      0.00000     12.39458      3.05075        -0.000236      0.015340     -0.035120
      1.93346     10.46111      5.78509         0.001821     -0.012774     -0.036926
      1.93346     12.39458      1.68358         0.000266      0.015868      0.032085
      0.03485     18.24708      4.41147        -0.005129      0.011362     -0.002190
      0.03802      4.60519      3.06019        -0.014391     -0.013632     -0.008000
      1.96592     18.24829      5.80049        -0.000768      0.003983      0.011687
      1.96881      4.60621      1.66991         0.006510     -0.015931     -0.000927
      0.01327      6.58636      4.40491        -0.000674     -0.007208     -0.002715
     -0.00180     16.26911      3.06462         0.006959     -0.006293     -0.008739
      1.94792      6.58697      5.79555        -0.012087      0.008715      0.004831
      1.93278     16.26808      1.67233         0.004199     -0.020018      0.007348
      0.00000     14.32804      4.41792        -0.002518     -0.006876      0.036133
      0.00000      8.52765      3.05075         0.008392      0.015264     -0.040824
      1.93346     14.32804      5.78509        -0.002816     -0.006900     -0.032661
      1.93346      8.52765      1.68358         0.002606      0.005101      0.025706
      0.00000     10.46111      9.88659         0.003131     -0.013454      0.032418
      0.00000     12.39458      8.51942         0.000167      0.014720     -0.031494
      1.93346     10.46111     11.25376         0.001843     -0.016772     -0.029425
      1.93346     12.39458      7.15225        -0.000246      0.017324      0.034138
      0.02920     18.24638      9.87778         0.005864      0.016071      0.004988
      0.03904      4.61015      8.52798        -0.009772     -0.017435      0.004348
      1.96354     18.24292     11.26481        -0.004305      0.008785      0.004048
      1.97090      4.60880      7.14031         0.009575     -0.007172     -0.012020
      0.00452      6.58690      9.87309        -0.000213      0.002164      0.008331
     -0.00153     16.26820      8.53565         0.006226     -0.003164     -0.018636
      1.93933      6.58613     11.26548        -0.008305      0.014113     -0.005419
      1.93228     16.26868      7.14253         0.005161     -0.022087     -0.004193
      0.00000     14.32804      9.88659        -0.002157     -0.027621      0.049953
      0.00000      8.52765      8.51942        -0.001177      0.015375     -0.032873
      1.93346     14.32804     11.25376        -0.001654     -0.029857     -0.035017
      1.93346      8.52765      7.15225         0.010319      0.016095      0.031317
      0.00000     10.46111     15.35526         0.001247     -0.014986      0.042585
      0.00000     12.39458     13.98809         0.000440      0.016439     -0.035658
      1.93346     10.46111      0.31642         0.003284     -0.006382     -0.039953
      1.93346     12.39458     12.62092         0.000381      0.012910      0.038327
      0.03329     18.24356     15.34450         0.000686      0.014534     -0.016638
      0.03969      4.60627     13.99781        -0.002893     -0.009985      0.000303
      1.96657     18.24242      0.32533        -0.002399      0.020891      0.016535
      1.97195      4.60775     12.60844        -0.001661     -0.019647     -0.009587
      0.00740      6.58583     15.34113         0.001837      0.004815      0.000685
     -0.00092     16.26712     14.00049         0.003285     -0.014570      0.001325
      1.94141      6.58567      0.32651        -0.003466      0.020212      0.016345
      1.93285     16.26655     12.60873         0.004535     -0.015298      0.003014
      0.00000     14.32804     15.35526        -0.002049     -0.021980      0.050326
      0.00000      8.52765     13.98809         0.003659      0.017340     -0.041957
      1.93346     14.32804      0.31642        -0.000651     -0.009034     -0.041744
      1.93346      8.52765     12.62092         0.002912      0.004920      0.042301
      3.86693     10.46111      4.41792         0.002375     -0.001652      0.028003
      3.86693     12.39458      3.05075        -0.000506      0.014584     -0.029844
      5.80039     10.46111      5.78509         0.001161     -0.013582     -0.039131
      5.80039     12.39458      1.68358        -0.000432      0.016698      0.032718
      3.90052     18.24327      4.41470         0.009091      0.007483     -0.005679
      3.90361      4.61318      3.05608         0.003995     -0.030915      0.020491
      5.83553     18.25220      5.80036        -0.008318     -0.029612     -0.012326
      5.83760      4.60592      1.67108         0.004638     -0.012374     -0.010030
      3.88086      6.58819      4.40187        -0.005870      0.014413      0.013827
      3.86630     16.26903      3.06695         0.003271     -0.027670     -0.018463
      5.81294      6.58549      5.79725         0.002341      0.016567     -0.010692
      5.79845     16.26963      1.67057         0.013387     -0.026258      0.011300
      3.86693     14.32804      4.41792        -0.000732     -0.018181      0.034979
      3.86693      8.52765      3.05075         0.008570      0.040699     -0.044498
      5.80039     14.32804      5.78509        -0.001294     -0.002238     -0.034202
      5.80039      8.52765      1.68358         0.002943      0.015038      0.031179
      3.86693     10.46111      9.88659         0.002886     -0.013616      0.029335
      3.86693     12.39458      8.51942        -0.000110      0.013183     -0.027143
      5.80039     10.46111     11.25376         0.001175     -0.017484     -0.030633
      5.80039     12.39458      7.15225        -0.000210      0.018258      0.036718
      3.89702     18.23950      9.87889         0.009680      0.012120      0.004574
      3.90686      4.61252      8.52495        -0.006271     -0.022330      0.015850
      5.83124     18.24484     11.26506        -0.010497      0.002232      0.007682
      5.83994      4.60651      7.13955         0.009775      0.006870     -0.001061
      3.87305      6.58734      9.87172        -0.003038      0.005240      0.011490
      3.86618     16.26527      8.53475         0.003477     -0.003776     -0.017370
      5.80501      6.58459     11.26832         0.004842      0.015322     -0.009982
      5.79964     16.27017      7.14127         0.009705     -0.018730      0.000494
      3.86693     14.32804      9.88659        -0.001131     -0.045009      0.049580
      3.86693      8.52765      8.51942         0.002628      0.026823     -0.032710
      5.80039     14.32804     11.25376        -0.001985     -0.026738     -0.036403
      5.80039      8.52765      7.15225         0.007356      0.015124      0.031779
      3.86693     10.46111     15.35526         0.000734     -0.014555      0.040680
      3.86693     12.39458     13.98809        -0.000279      0.016264     -0.034031
      5.80039     10.46111      0.31642         0.003558     -0.006477     -0.040352
      5.80039     12.39458     12.62092         0.000118      0.013860      0.040071
      3.90017     18.24191     15.34583         0.008409      0.009528     -0.005128
      3.90396      4.60931     13.99669         0.008453     -0.016476      0.007097
      5.83476     18.24528      0.32492        -0.006983      0.001748      0.011874
      5.83908      4.60525     12.61203         0.002078     -0.004631     -0.016956
      3.87600      6.58722     15.34123        -0.005296      0.002063      0.003619
      3.86725     16.26632     14.00126        -0.008019     -0.009778     -0.001080
      5.80847      6.58621      0.32832         0.001389      0.006599      0.008545
      5.79921     16.26725     12.60835         0.015725     -0.009833      0.002396
      3.86693     14.32804     15.35526        -0.000728     -0.032486      0.051240
      3.86693      8.52765     13.98809         0.005342      0.028270     -0.041941
      5.80039     14.32804      0.31642        -0.003421     -0.006456     -0.041469
      5.80039      8.52765     12.62092         0.001015      0.007250      0.044037
      7.40781     24.91380      8.59163        -0.016904      0.042303      0.050153
      0.11870      3.29364      4.12938         0.014557      0.033845     -0.009463
      2.05257      3.29913      0.59545        -0.000076      0.022175      0.008539
      0.12051      3.30521      9.60439        -0.008100      0.008585     -0.000904
      2.04927      3.30376      6.06370         0.001255      0.011698     -0.008124
      0.12243      3.30139     15.07519        -0.005903      0.015147     -0.010157
      2.05481      3.30402     11.53066         0.007457      0.011729      0.010109
      3.98776      3.31591      4.14176        -0.015661     -0.017680     -0.005067
      5.91725      3.30004      0.59472         0.023272      0.023794      0.031283
      3.99267      3.31242      9.60710        -0.001219     -0.002110     -0.019335
      5.92029      3.30224      6.06351         0.009042      0.005459      0.010105
      3.98351      3.30637     15.07574        -0.014949      0.009877      0.000714
      5.92090      3.30517     11.53013         0.013760      0.012637      0.024342
      0.11994     19.55373      3.33751         0.001342     -0.009971     -0.003503
      2.04686     19.55285      6.87666         0.000094     -0.003992      0.007803
      0.11082     19.55383      8.80416         0.008229     -0.008202      0.011875
      2.05092     19.54283     12.34608        -0.011367      0.006629      0.005799
      0.11677     19.54839     14.26711        -0.020558     -0.008605     -0.009050
      2.04914     19.54725      1.40153        -0.005376     -0.003465      0.015743
      3.98671     19.53757      3.32797        -0.019178      0.041322     -0.017299
      5.91612     19.55799      6.87507        -0.006295      0.006678      0.010528
      3.98465     19.53988      8.79835        -0.021371      0.019922     -0.018752
      5.91303     19.54964     12.34167        -0.000901     -0.001976     -0.001395
      3.98341     19.54388     14.26674        -0.019045      0.004562     -0.014766
      5.91794     19.54813      1.40217        -0.000868      0.002950      0.005036
      7.09497      3.21619      4.77916        -0.011541      0.002100      0.018815
      1.29638      3.22139     -0.05775        -0.002945      0.006751      0.002857
      7.09510      3.22793     10.25417         0.016459      0.005528      0.000001
      1.29341      3.22646      5.41045        -0.000799      0.000679      0.006742
      7.09741      3.22193     15.72428        -0.006478      0.006791      0.003110
      1.29850      3.22765     10.87802        -0.008803      0.002016     -0.001971
      3.22821      3.23567      4.79058         0.003373      0.005633     -0.006838
      5.15907      3.22405     -0.05502        -0.013276      0.003220     -0.020728
      3.23426      3.23378     10.25641        -0.014733     -0.003742      0.011084
      5.16125      3.22599      5.41429        -0.007109      0.010899     -0.017379
      3.22586      3.23229     15.72817         0.010538     -0.003698     -0.007051
      5.16438      3.23485     10.87698        -0.015046     -0.005259     -0.013628
      7.09676     19.63229      2.68726        -0.008174     -0.003797     -0.014409
      1.29070     19.63402      7.52929         0.004539     -0.009270     -0.012591
      7.09076     19.63119      8.14889        -0.005471     -0.009667      0.000042
      1.29461     19.62196     12.99963         0.001526     -0.008309     -0.013967
      7.09292     19.62764     13.61550         0.013112     -0.011149      0.012913
      1.29486     19.62433      2.05682         0.004018     -0.004435     -0.014468
      3.22920     19.61695      2.67672         0.003132     -0.005467      0.007945
      5.16141     19.62693      7.53157        -0.008919     -0.003688     -0.004383
      3.22589     19.62319      8.14823         0.011469     -0.006243      0.012291
      5.15766     19.62154     12.99689         0.001224      0.001256     -0.003223
      3.22672     19.61754     13.61265         0.008521     -0.000169      0.008921
      5.16190     19.62025      2.05580        -0.000015     -0.001590      0.001447
      6.94947     26.97862     10.46563         0.001048      0.032216     -0.024028
      5.41270     26.30144     11.07382        -0.030758      0.002903     -0.017021
      6.92422     26.03665     11.97930        -0.001969      0.013379     -0.012743
      6.75789     23.63277     11.89722         0.000219     -0.015753     -0.016895
      5.23275     23.63108     10.97721        -0.027672     -0.001859     -0.021890
      6.67242     22.79901     10.32379        -0.002156     -0.032501     -0.030747
      6.59474     27.13205      7.03220         0.008555      0.031343      0.025168
      6.22730     26.31931      5.48809         0.004907      0.014252     -0.003174
      4.95457     26.49664      6.72285        -0.030551      0.003811      0.014513
      4.77499     23.82147      6.62150        -0.013354      0.000577      0.010636
      6.06379     23.92436      5.39470         0.005211     -0.012526     -0.002609
      6.31562     22.95218      6.86748         0.001196     -0.030322      0.017948
      0.52720     26.13915      8.55933         0.030666      0.001184     -0.007455
      0.35419     23.59249      8.46403         0.039012     -0.038307     -0.010811
      6.77645     24.89832     10.20863         0.036482     -0.020636     -0.096769
      6.45883     25.03456      7.14615         0.009271     -0.000229     -0.011592
      6.49701     26.10755     10.95996         0.002475     -0.012264      0.032581
      6.33414     23.68740     10.87528        -0.000690      0.026739      0.037581
      6.03490     26.30272      6.57771         0.001455     -0.050043      0.024869
      5.87262     23.88235      6.48392        -0.022166      0.031063      0.024186
 -----------------------------------------------------------------------------------
    total drift:                                0.036976      0.148625      0.102587


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7901977825 eV

  energy  without entropy=     -902.8803306162  energy(sigma->0) =     -902.82024206
 
 d Force = 0.7936677E-03[ 0.678E-04, 0.152E-02]  d Energy = 0.7727563E-03 0.209E-04
 d Force = 0.1206230E+02[ 0.121E+02, 0.120E+02]  d Ewald  = 0.1206229E+02 0.508E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  142(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.7372491E-04  (-0.6386375E-01)
 number of electron     595.9999731 magnetization 
 augmentation part       -4.7268295 magnetization 

  free energy =  -0.902790267323E+03  energy without entropy=  -0.902880419665E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  142(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1346639E-02  (-0.1575368E-02)
 number of electron     595.9999731 magnetization 
 augmentation part       -4.7247049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9830
  0.9830

  free energy =  -0.902791613962E+03  energy without entropy=  -0.902882755420E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  142(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.7025916E-04  (-0.4042121E-04)
 number of electron     595.9999731 magnetization 
 augmentation part       -4.7257565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1304
  0.9280  1.3329

  free energy =  -0.902791543703E+03  energy without entropy=  -0.902879917897E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  142(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.8023319E-04  (-0.4302740E-04)
 number of electron     595.9999731 magnetization 
 augmentation part       -4.7233802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2125
  2.2832  1.0054  0.3488

  free energy =  -0.902791623936E+03  energy without entropy=  -0.902885423318E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  142(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.1383065E-03  (-0.2170789E-04)
 number of electron     595.9999731 magnetization 
 augmentation part       -4.7252545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1812
  2.3381  1.0163  1.0163  0.3541

  free energy =  -0.902791485630E+03  energy without entropy=  -0.902881777786E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  142(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.8206531E-05  (-0.6317424E-05)
 number of electron     595.9999731 magnetization 
 augmentation part       -4.7252545 magnetization 

  free energy =  -0.902791493836E+03  energy without entropy=  -0.902881684273E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6460       2 -87.6455       3 -87.6448       4 -87.6443       5 -88.0237
       6 -88.0231       7 -88.0208       8 -88.0206       9 -87.6317      10 -87.6308
      11 -87.6293      12 -87.6289      13 -87.6534      14 -87.6556      15 -87.6542
      16 -87.6553      17 -87.6447      18 -87.6448      19 -87.6436      20 -87.6442
      21 -88.0213      22 -88.0212      23 -88.0191      24 -88.0228      25 -87.6283
      26 -87.6278      27 -87.6294      28 -87.6287      29 -87.6529      30 -87.6538
      31 -87.6513      32 -87.6552      33 -87.6449      34 -87.6448      35 -87.6442
      36 -87.6434      37 -88.0200      38 -88.0247      39 -88.0189      40 -88.0213
      41 -87.6284      42 -87.6268      43 -87.6294      44 -87.6265      45 -87.6536
      46 -87.6535      47 -87.6541      48 -87.6535      49 -87.6433      50 -87.6433
      51 -87.6450      52 -87.6444      53 -88.0209      54 -88.0171      55 -88.0249
      56 -88.0190      57 -87.6258      58 -87.6275      59 -87.6283      60 -87.6279
      61 -87.6503      62 -87.6509      63 -87.6554      64 -87.6548      65 -87.6431
      66 -87.6431      67 -87.6441      68 -87.6449      69 -88.0165      70 -88.0199
      71 -88.0177      72 -88.0189      73 -87.6280      74 -87.6234      75 -87.6292
      76 -87.6306      77 -87.6501      78 -87.6519      79 -87.6525      80 -87.6546
      81 -87.6438      82 -87.6439      83 -87.6443      84 -87.6442      85 -88.0161
      86 -88.0195      87 -88.0163      88 -88.0203      89 -87.6274      90 -87.6265
      91 -87.6286      92 -87.6271      93 -87.6526      94 -87.6519      95 -87.6538
      96 -87.6529      97 -86.2195      98 -74.8241      99 -74.8221     100 -74.8229
     101 -74.8232     102 -74.8278     103 -74.8200     104 -74.8166     105 -74.8178
     106 -74.8252     107 -74.8153     108 -74.8167     109 -74.8180     110 -74.8263
     111 -74.8163     112 -74.8181     113 -74.8161     114 -74.8243     115 -74.8194
     116 -74.8202     117 -74.8277     118 -74.8163     119 -74.8161     120 -74.8153
     121 -74.8086     122 -38.2260     123 -38.2095     124 -38.2120     125 -38.2227
     126 -38.2200     127 -38.2093     128 -38.2136     129 -38.2047     130 -38.2153
     131 -38.2062     132 -38.2073     133 -38.2009     134 -38.2297     135 -38.2118
     136 -38.2141     137 -38.2037     138 -38.2165     139 -38.2196     140 -38.2183
     141 -38.2098     142 -38.2040     143 -38.1994     144 -38.2006     145 -38.2025
     146 -34.9833     147 -34.6996     148 -34.7734     149 -34.7666     150 -34.6865
     151 -34.9655     152 -34.9721     153 -34.7641     154 -34.6884     155 -34.6820
     156 -34.7568     157 -34.9591     158 -33.4546     159 -33.4661     160 -66.0444
     161 -66.0320     162 -52.1147     163 -52.1071     164 -52.0995     165 -52.0941
 
 
 
 E-fermi :   2.2558     XC(G=0):  -6.8053     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4988      2.00000
      2     -19.4983      2.00000
      3     -19.4702      2.00000
      4     -19.4696      2.00000
      5     -19.4671      2.00000
      6     -19.4669      2.00000
      7     -19.0192      2.00000
      8     -19.0184      2.00000
      9     -19.0150      2.00000
     10     -19.0148      2.00000
     11     -19.0141      2.00000
     12     -19.0141      2.00000
     13     -19.0126      2.00000
     14     -19.0111      2.00000
     15     -19.0104      2.00000
     16     -19.0092      2.00000
     17     -19.0089      2.00000
     18     -19.0077      2.00000
     19     -18.6074      2.00000
     20     -18.6070      2.00000
     21     -18.6055      2.00000
     22     -18.6015      2.00000
     23     -18.5656      2.00000
     24     -18.5630      2.00000
     25     -15.4315      2.00000
     26     -15.2061      2.00000
     27     -10.5208      2.00000
     28     -10.4650      2.00000
     29     -10.2390      2.00000
     30      -9.9056      2.00000
     31      -9.7695      2.00000
     32      -9.7691      2.00000
     33      -9.4563      2.00000
     34      -9.4553      2.00000
     35      -9.4426      2.00000
     36      -9.0384      2.00000
     37      -9.0370      2.00000
     38      -8.9272      2.00000
     39      -8.7531      2.00000
     40      -8.6182      2.00000
     41      -8.6180      2.00000
     42      -8.3992      2.00000
     43      -8.3984      2.00000
     44      -8.3540      2.00000
     45      -8.2846      2.00000
     46      -8.2834      2.00000
     47      -8.2630      2.00000
     48      -8.2610      2.00000
     49      -8.1240      2.00000
     50      -8.1228      2.00000
     51      -8.1213      2.00000
     52      -8.1204      2.00000
     53      -8.1188      2.00000
     54      -8.1101      2.00000
     55      -8.1095      2.00000
     56      -8.0439      2.00000
     57      -8.0402      2.00000
     58      -8.0249      2.00000
     59      -8.0236      2.00000
     60      -8.0231      2.00000
     61      -8.0224      2.00000
     62      -8.0214      2.00000
     63      -8.0197      2.00000
     64      -7.8132      2.00000
     65      -7.8126      2.00000
     66      -7.8118      2.00000
     67      -7.8109      2.00000
     68      -7.7888      2.00000
     69      -7.7858      2.00000
     70      -7.6838      2.00000
     71      -7.4337      2.00000
     72      -7.4314      2.00000
     73      -7.3968      2.00000
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    270      -0.2569      2.00000
    271      -0.2557      2.00000
    272      -0.2548      2.00000
    273      -0.1611      2.00000
    274      -0.1584      2.00000
    275      -0.0957      2.00000
    276      -0.0953      2.00000
    277      -0.0670      2.00000
    278      -0.0658      2.00000
    279       0.0211      2.00000
    280       0.0225      2.00000
    281       0.0229      2.00000
    282       0.0244      2.00000
    283       0.1018      2.00000
    284       0.1024      2.00000
    285       0.1029      2.00000
    286       0.1045      2.00000
    287       0.4278      2.00000
    288       0.4287      2.00000
    289       0.4296      2.00000
    290       0.4298      2.00000
    291       0.6003      2.00000
    292       0.6008      2.00000
    293       0.6012      2.00000
    294       0.6021      2.00000
    295       0.6468      2.00000
    296       0.6492      2.00000
    297       1.5645      2.00001
    298       2.0928      1.98771
    299       2.4997     -0.07091
    300       2.5007     -0.07092
    301       2.7633     -0.00195
    302       2.7647     -0.00189
    303       3.0170     -0.00000
    304       3.0174     -0.00000
    305       3.3117     -0.00000
    306       3.3154     -0.00000
    307       3.3221     -0.00000
    308       3.3227     -0.00000
    309       3.3232     -0.00000
    310       3.3239     -0.00000
    311       3.4217     -0.00000
    312       3.4225     -0.00000
    313       3.4229     -0.00000
    314       3.4240     -0.00000
    315       3.6417     -0.00000
    316       3.6444     -0.00000
    317       3.6628     -0.00000
    318       3.6649     -0.00000
    319       3.6653     -0.00000
    320       3.6672     -0.00000
    321       3.6931     -0.00000
    322       3.6941     -0.00000
    323       3.6972     -0.00000
    324       3.7019     -0.00000
    325       3.7789     -0.00000
    326       3.7806     -0.00000
    327       3.7827     -0.00000
    328       3.7837     -0.00000
    329       4.0683     -0.00000
    330       4.0691     -0.00000
    331       4.0700     -0.00000
    332       4.0722     -0.00000
    333       4.1154     -0.00000
    334       4.1167     -0.00000
    335       4.2107     -0.00000
    336       4.2114     -0.00000
    337       4.2228     -0.00000
    338       4.2238     -0.00000
    339       4.4002     -0.00000
    340       4.4011     -0.00000
    341       4.4013     -0.00000
    342       4.4027     -0.00000
    343       4.4954     -0.00000
    344       4.4959     -0.00000
    345       4.4962     -0.00000
    346       4.4970     -0.00000
    347       4.4981     -0.00000
    348       4.5001     -0.00000
    349       4.5502     -0.00000
    350       4.5514     -0.00000
    351       4.5521     -0.00000
    352       4.5524     -0.00000
    353       4.5910     -0.00000
    354       4.5978     -0.00000
    355       4.8279     -0.00000
    356       4.8296     -0.00000
    357       4.8316     -0.00000
    358       4.8327     -0.00000
    359       4.9561     -0.00000
    360       4.9581     -0.00000
    361       4.9970     -0.00000
    362       4.9974     -0.00000
    363       4.9979     -0.00000
    364       4.9982     -0.00000
    365       5.0017     -0.00000
    366       5.0040     -0.00000
    367       5.1285     -0.00000
    368       5.1308     -0.00000
    369       5.1321     -0.00000
    370       5.1343     -0.00000
    371       5.1483     -0.00000
    372       5.1541     -0.00000
    373       5.3177     -0.00000
    374       5.3235     -0.00000
    375       5.3608     -0.00000
    376       5.3621     -0.00000
    377       5.3636     -0.00000
    378       5.3643     -0.00000
    379       5.4186     -0.00000
    380       5.4194     -0.00000
    381       5.4199     -0.00000
    382       5.4211     -0.00000
    383       5.6530     -0.00000
    384       5.6539     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.863  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23593.32308-33629.44370 23941.02403    51.17458   -55.58568    98.81983
  Hartree 30456.62219-24474.46244 29714.18749    32.13744   -50.15304    71.49142
  E(xc)   -2173.74216 -2177.03098 -2170.76556     0.06828    -0.00260     0.07094
  Local  -61473.46628 50597.31572-60993.97117   -80.84512   105.59497  -168.46919
  n-local  2965.04130  2971.90287  2981.54103     0.52711     0.15769     0.54916
  augment  -398.29394  -385.44932  -397.58002    -0.11567     0.02171    -0.06998
  Kinetic  6762.47004  6813.23164  6612.22413    -2.74912    -0.30367    -2.51971
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.6947541    -21.5852017    -50.9890572      0.1974973     -0.2706238     -0.1275317
  in kB       -2.5260014     -9.5744697    -22.6170314      0.0876032     -0.1200396     -0.0565688
  external PRESSURE =     -11.5725008 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.615E-03 0.276E+02 0.172E+01   0.257E-04 -.275E+02 -.174E+01   0.290E-02 -.495E-01 0.620E-01   0.278E-04 0.418E-03 -.781E-04
   -.554E-02 -.161E+02 0.172E+01   0.489E-02 0.161E+02 -.169E+01   0.631E-03 0.582E-01 -.632E-01   0.412E-04 -.614E-04 -.635E-04
   0.172E-01 0.275E+02 0.161E+01   -.170E-01 -.274E+02 -.158E+01   0.171E-02 -.568E-01 -.710E-01   0.589E-04 0.359E-03 -.237E-04
   0.866E-02 -.165E+02 0.809E+00   -.801E-02 0.164E+02 -.845E+00   -.282E-03 0.588E-01 0.686E-01   0.397E-04 -.876E-04 -.508E-04
   0.170E+01 -.148E+03 -.355E+02   -.167E+01 0.146E+03 0.368E+02   -.377E-01 0.134E+01 -.134E+01   0.281E-03 0.461E-04 0.266E-03
   0.243E+01 0.163E+03 0.583E+02   -.241E+01 -.162E+03 -.596E+02   -.332E-01 -.135E+01 0.137E+01   0.566E-03 -.170E-02 -.576E-03
   0.195E+01 -.142E+03 0.650E+02   -.197E+01 0.141E+03 -.664E+02   0.987E-02 0.141E+01 0.133E+01   0.446E-03 0.840E-03 0.147E-02
   0.259E+01 0.167E+03 -.472E+02   -.261E+01 -.165E+03 0.485E+02   0.212E-01 -.140E+01 -.133E+01   -.395E-04 -.137E-02 -.223E-03
   0.991E-01 0.109E+03 0.657E+01   -.864E-01 -.109E+03 -.706E+01   -.155E-01 0.283E+00 0.493E+00   0.139E-03 0.403E-03 -.206E-03
   0.227E+00 -.101E+03 0.379E+01   -.199E+00 0.101E+03 -.328E+01   -.228E-01 -.284E+00 -.516E+00   -.117E-04 -.162E-02 -.912E-04
   0.263E+00 0.107E+03 0.188E+01   -.254E+00 -.107E+03 -.136E+01   -.233E-01 0.344E+00 -.518E+00   0.519E-03 0.771E-04 0.140E-03
   0.382E+00 -.103E+03 0.474E+01   -.361E+00 0.103E+03 -.528E+01   -.164E-01 -.343E+00 0.548E+00   0.126E-03 -.145E-02 0.421E-04
   -.472E-01 -.587E+02 0.351E+01   0.371E-01 0.587E+02 -.347E+01   0.832E-02 0.769E-01 -.874E-02   0.623E-04 -.515E-03 -.648E-05
   0.931E-01 0.715E+02 0.207E+01   -.881E-01 -.714E+02 -.213E+01   0.413E-02 -.804E-01 0.162E-01   0.123E-03 0.607E-03 -.311E-03
   0.440E-02 -.572E+02 0.342E+01   -.156E-01 0.571E+02 -.347E+01   0.822E-02 0.956E-01 0.153E-01   0.569E-04 -.367E-03 -.125E-03
   0.772E-01 0.721E+02 0.107E+01   -.932E-01 -.720E+02 -.101E+01   0.188E-01 -.106E+00 -.307E-01   -.136E-04 0.478E-03 -.496E-04
   -.456E-02 0.275E+02 -.782E+00   0.502E-02 -.275E+02 0.751E+00   0.311E-02 -.570E-01 0.637E-01   0.160E-04 0.170E-03 0.425E-04
   -.145E-01 -.142E+02 0.272E+00   0.141E-01 0.141E+02 -.242E+00   0.652E-03 0.622E-01 -.609E-01   -.978E-06 -.292E-03 -.929E-05
   0.358E-02 0.276E+02 -.141E+01   -.514E-02 -.276E+02 0.144E+01   0.354E-02 -.595E-01 -.654E-01   -.281E-04 0.137E-03 0.136E-03
   0.822E-02 -.145E+02 0.122E+01   -.787E-02 0.144E+02 -.126E+01   -.197E-03 0.603E-01 0.697E-01   0.282E-04 -.122E-03 -.978E-04
   0.347E+00 -.132E+03 -.574E+02   -.352E+00 0.130E+03 0.588E+02   0.139E-01 0.139E+01 -.133E+01   0.279E-03 0.760E-03 0.615E-03
   0.186E+01 0.149E+03 0.517E+02   -.186E+01 -.148E+03 -.530E+02   -.790E-02 -.138E+01 0.131E+01   0.274E-03 -.117E-02 0.535E-03
   0.195E+01 -.140E+03 0.394E+02   -.193E+01 0.139E+03 -.407E+02   -.225E-01 0.140E+01 0.129E+01   -.266E-03 0.162E-02 0.451E-03
   0.224E+01 0.152E+03 -.463E+02   -.224E+01 -.150E+03 0.477E+02   0.468E-02 -.141E+01 -.133E+01   0.333E-03 -.104E-02 -.236E-03
   0.180E+00 0.105E+03 -.736E-01   -.148E+00 -.105E+03 -.452E+00   -.292E-01 0.322E+00 0.540E+00   -.106E-03 0.378E-03 0.133E-03
   -.129E+00 -.891E+02 -.112E+01   0.147E+00 0.894E+02 0.164E+01   -.118E-01 -.311E+00 -.537E+00   -.629E-04 -.496E-03 -.307E-03
   0.270E+00 0.106E+03 -.580E+01   -.251E+00 -.107E+03 0.632E+01   -.258E-01 0.342E+00 -.532E+00   -.680E-04 0.360E-03 0.179E-03
   0.294E+00 -.909E+02 0.647E+01   -.258E+00 0.912E+02 -.699E+01   -.294E-01 -.350E+00 0.523E+00   0.281E-03 -.597E-03 -.330E-03
   -.849E-01 -.553E+02 -.154E+01   0.755E-01 0.552E+02 0.158E+01   0.788E-02 0.549E-01 0.525E-02   -.862E-05 -.840E-03 0.253E-04
   -.256E-01 0.689E+02 0.241E+00   0.206E-02 -.688E+02 -.283E+00   0.222E-01 -.709E-01 0.985E-02   -.735E-04 0.537E-03 0.650E-04
   -.172E-01 -.564E+02 -.279E+01   0.557E-02 0.563E+02 0.276E+01   0.993E-02 0.514E-01 -.480E-02   -.532E-04 -.804E-03 -.374E-04
   0.149E+00 0.692E+02 0.127E+01   -.140E+00 -.691E+02 -.122E+01   0.229E-03 -.867E-01 -.154E-01   0.879E-04 0.468E-03 0.131E-03
   -.782E-02 0.278E+02 -.103E+01   0.494E-02 -.278E+02 0.100E+01   0.430E-02 -.609E-01 0.738E-01   0.130E-04 0.273E-03 -.509E-04
   -.790E-02 -.158E+02 -.190E+01   0.773E-02 0.157E+02 0.193E+01   0.905E-03 0.622E-01 -.665E-01   0.233E-04 -.391E-03 0.145E-03
   0.125E-01 0.278E+02 -.113E+00   -.108E-01 -.278E+02 0.147E+00   0.208E-02 -.508E-01 -.733E-01   0.138E-04 0.322E-03 -.126E-04
   0.169E-02 -.152E+02 -.212E+01   -.173E-02 0.151E+02 0.208E+01   0.691E-03 0.536E-01 0.780E-01   -.232E-04 -.456E-03 0.546E-04
   0.224E+01 -.159E+03 -.602E+02   -.223E+01 0.158E+03 0.616E+02   -.409E-02 0.142E+01 -.133E+01   -.282E-04 0.572E-03 -.112E-02
   0.246E+01 0.163E+03 0.432E+02   -.245E+01 -.162E+03 -.445E+02   -.873E-02 -.140E+01 0.134E+01   -.268E-03 0.207E-03 -.967E-03
   0.264E+01 -.162E+03 0.499E+02   -.263E+01 0.160E+03 -.512E+02   -.190E-01 0.139E+01 0.131E+01   0.145E-04 0.900E-03 0.197E-03
   0.253E+01 0.159E+03 -.603E+02   -.251E+01 -.157E+03 0.616E+02   -.210E-01 -.140E+01 -.131E+01   0.224E-04 -.125E-02 -.431E-03
   0.250E+00 0.112E+03 -.333E+00   -.223E+00 -.112E+03 -.176E+00   -.261E-01 0.319E+00 0.521E+00   -.289E-04 0.296E-03 -.212E-03
   0.208E+00 -.991E+02 -.864E+01   -.178E+00 0.994E+02 0.918E+01   -.285E-01 -.339E+00 -.550E+00   0.809E-04 -.232E-03 0.343E-03
   0.273E+00 0.112E+03 -.232E+01   -.260E+00 -.113E+03 0.283E+01   -.169E-01 0.360E+00 -.501E+00   0.138E-03 0.607E-04 0.350E-03
   0.204E+00 -.957E+02 -.525E+01   -.185E+00 0.960E+02 0.470E+01   -.107E-01 -.341E+00 0.566E+00   -.450E-04 -.274E-03 0.647E-04
   -.315E-01 -.608E+02 -.234E+01   0.205E-01 0.608E+02 0.237E+01   0.928E-02 0.591E-01 0.169E-01   0.573E-04 -.629E-03 0.287E-03
   0.365E-01 0.714E+02 -.208E+01   -.409E-01 -.713E+02 0.203E+01   0.899E-02 -.719E-01 0.842E-02   0.220E-04 0.588E-03 -.175E-03
   0.906E-02 -.615E+02 -.348E+00   -.187E-01 0.614E+02 0.308E+00   0.900E-02 0.847E-01 -.336E-02   0.564E-05 -.590E-03 0.204E-03
   0.428E-01 0.706E+02 -.244E+01   -.530E-01 -.705E+02 0.249E+01   0.135E-01 -.962E-01 -.795E-02   -.448E-04 0.582E-03 0.941E-04
   0.635E-02 0.276E+02 0.170E+01   -.568E-02 -.275E+02 -.174E+01   0.210E-02 -.439E-01 0.699E-01   -.140E-04 0.364E-03 -.120E-03
   0.434E-02 -.161E+02 0.173E+01   -.517E-02 0.160E+02 -.169E+01   0.642E-03 0.579E-01 -.696E-01   -.288E-04 -.216E-04 -.111E-04
   -.142E-01 0.275E+02 0.161E+01   0.115E-01 -.274E+02 -.158E+01   0.413E-02 -.549E-01 -.703E-01   -.509E-04 0.337E-03 -.129E-04
   -.952E-02 -.165E+02 0.810E+00   0.820E-02 0.164E+02 -.845E+00   0.115E-02 0.597E-01 0.685E-01   -.325E-04 -.923E-04 -.251E-04
   0.394E+01 -.149E+03 -.369E+02   -.391E+01 0.148E+03 0.381E+02   -.214E-01 0.138E+01 -.129E+01   -.357E-03 -.832E-03 0.736E-03
   0.305E+01 0.164E+03 0.594E+02   -.302E+01 -.162E+03 -.607E+02   -.342E-01 -.140E+01 0.131E+01   -.408E-03 -.101E-02 0.371E-03
   0.305E+01 -.139E+03 0.658E+02   -.303E+01 0.137E+03 -.671E+02   -.150E-01 0.140E+01 0.135E+01   -.379E-03 -.949E-03 0.274E-03
   0.247E+01 0.166E+03 -.470E+02   -.248E+01 -.165E+03 0.484E+02   0.176E-01 -.138E+01 -.133E+01   0.264E-03 -.105E-02 -.517E-04
   0.211E+00 0.108E+03 0.633E+01   -.200E+00 -.109E+03 -.689E+01   -.128E-01 0.337E+00 0.567E+00   -.671E-04 -.188E-03 0.343E-03
   0.482E+00 -.100E+03 0.388E+01   -.452E+00 0.101E+03 -.332E+01   -.261E-01 -.315E+00 -.573E+00   0.524E-04 -.161E-02 -.101E-03
   0.384E-01 0.106E+03 0.191E+01   -.155E-01 -.107E+03 -.139E+01   -.192E-01 0.362E+00 -.539E+00   -.483E-03 0.367E-03 0.138E-03
   0.276E+00 -.103E+03 0.486E+01   -.238E+00 0.103E+03 -.540E+01   -.257E-01 -.352E+00 0.549E+00   -.936E-04 -.156E-02 0.185E-03
   0.347E-01 -.586E+02 0.344E+01   -.425E-01 0.586E+02 -.342E+01   0.736E-02 0.468E-01 0.160E-01   -.105E-04 -.481E-03 -.133E-03
   0.123E+00 0.713E+02 0.218E+01   -.119E+00 -.712E+02 -.221E+01   0.514E-02 -.329E-01 -.180E-01   -.489E-04 0.769E-03 -.177E-03
   -.210E-01 -.571E+02 0.341E+01   0.113E-01 0.570E+02 -.347E+01   0.909E-02 0.108E+00 0.265E-01   -.648E-04 -.385E-03 -.390E-04
   -.110E-01 0.721E+02 0.103E+01   -.438E-02 -.720E+02 -.980E+00   0.186E-01 -.888E-01 -.192E-01   -.275E-04 0.636E-03 -.149E-03
   0.629E-02 0.275E+02 -.792E+00   -.685E-02 -.274E+02 0.754E+00   0.366E-02 -.571E-01 0.683E-01   -.222E-04 0.231E-03 0.621E-04
   0.132E-01 -.142E+02 0.279E+00   -.139E-01 0.141E+02 -.239E+00   0.769E-03 0.557E-01 -.669E-01   0.389E-05 -.259E-03 -.506E-04
   -.659E-02 0.276E+02 -.141E+01   0.308E-02 -.276E+02 0.144E+01   0.501E-02 -.585E-01 -.642E-01   0.244E-04 0.158E-03 0.971E-04
   -.895E-02 -.144E+02 0.123E+01   0.757E-02 0.144E+02 -.126E+01   0.145E-02 0.623E-01 0.674E-01   -.226E-04 -.896E-04 -.769E-04
   0.501E+01 -.134E+03 -.578E+02   -.499E+01 0.133E+03 0.591E+02   -.124E-01 0.142E+01 -.130E+01   -.261E-03 0.832E-03 -.316E-03
   0.362E+01 0.150E+03 0.520E+02   -.360E+01 -.149E+03 -.533E+02   -.311E-01 -.139E+01 0.130E+01   -.161E-03 -.680E-03 -.274E-04
   0.364E+01 -.136E+03 0.381E+02   -.362E+01 0.135E+03 -.395E+02   -.332E-01 0.139E+01 0.132E+01   0.218E-03 0.987E-03 0.465E-03
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.487E+00 -.141E+01   -.391E-12 0.239E-11 -.568E-13   -.465E+03 0.641E+00 0.150E+01   -.924E-02 0.390E-02 0.133E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002087     -0.003791      0.033919
      0.00000     12.39458      3.05075        -0.000222      0.015266     -0.035255
      1.93346     10.46111      5.78509         0.001742     -0.012940     -0.037694
      1.93346     12.39458      1.68358         0.000152      0.015910      0.032329
      0.03497     18.24845      4.41219        -0.004105     -0.002747      0.004405
      0.03817      4.60402      3.05858        -0.009940     -0.003503     -0.011032
      1.96682     18.24843      5.80085        -0.006483      0.006171      0.001157
      1.97025      4.60574      1.67027        -0.000079     -0.001349      0.014639
      0.01371      6.58566      4.40401        -0.002964     -0.010021      0.001751
     -0.00129     16.26917      3.06512         0.005295      0.001594     -0.009017
      1.94790      6.58649      5.79612        -0.014031      0.012028     -0.001547
      1.93281     16.26784      1.67195         0.004646     -0.012702      0.007485
      0.00000     14.32804      4.41792        -0.001901     -0.007626      0.037163
      0.00000      8.52765      3.05075         0.009001      0.014197     -0.040666
      1.93346     14.32804      5.78509        -0.003149     -0.010241     -0.035622
      1.93346      8.52765      1.68358         0.002562      0.004490      0.026241
      0.00000     10.46111      9.88659         0.003330     -0.013679      0.032448
      0.00000     12.39458      8.51942         0.000003      0.014867     -0.031558
      1.93346     10.46111     11.25376         0.001693     -0.017010     -0.029912
      1.93346     12.39458      7.15225        -0.000079      0.017252      0.034833
      0.02930     18.24713      9.87867         0.008293      0.004614      0.004252
      0.03952      4.60946      8.52816        -0.010699     -0.008505     -0.009578
      1.96437     18.24342     11.26454        -0.008170      0.004687     -0.000558
      1.97146      4.60844      7.14028         0.006708     -0.003494     -0.001124
      0.00422      6.58674      9.87278         0.002564      0.000853      0.013287
     -0.00123     16.26894      8.53558         0.005325     -0.005461     -0.011822
      1.93914      6.58604     11.26586        -0.006728      0.012266     -0.011425
      1.93232     16.26849      7.14186         0.005957     -0.016981      0.003785
      0.00000     14.32804      9.88659        -0.001738     -0.023884      0.046943
      0.00000      8.52765      8.51942        -0.001680      0.015934     -0.032913
      1.93346     14.32804     11.25376        -0.001977     -0.029455     -0.035719
      1.93346      8.52765      7.15225         0.009918      0.015000      0.031959
      0.00000     10.46111     15.35526         0.001181     -0.015216      0.042917
      0.00000     12.39458     13.98809         0.000506      0.016594     -0.036183
      1.93346     10.46111      0.31642         0.003504     -0.006806     -0.040222
      1.93346     12.39458     12.62092         0.000371      0.013099      0.038602
      0.03320     18.24379     15.34376         0.003311      0.008556      0.004147
      0.03979      4.60574     13.99768        -0.002715     -0.000224     -0.011101
      1.96670     18.24327      0.32530        -0.004413      0.006654      0.002908
      1.97226      4.60732     12.60825        -0.000862     -0.008456      0.006645
      0.00765      6.58523     15.34059         0.000080      0.007062      0.010869
     -0.00086     16.26721     14.00115         0.001040     -0.015221     -0.009897
      1.94138      6.58508      0.32744        -0.003490      0.021955      0.005191
      1.93251     16.26698     12.60813         0.007628     -0.017551      0.011664
      0.00000     14.32804     15.35526        -0.001936     -0.024086      0.051567
      0.00000      8.52765     13.98809         0.004415      0.015494     -0.041444
      1.93346     14.32804      0.31642        -0.000928     -0.011188     -0.043652
      1.93346      8.52765     12.62092         0.003034      0.006105      0.042838
      3.86693     10.46111      4.41792         0.002508     -0.001791      0.027587
      3.86693     12.39458      3.05075        -0.000470      0.014212     -0.029527
      5.80039     10.46111      5.78509         0.001079     -0.013774     -0.039678
      5.80039     12.39458      1.68358        -0.000450      0.016532      0.032641
      3.90109     18.24344      4.41406         0.004810      0.008194     -0.011364
      3.90468      4.61315      3.05744        -0.004114     -0.016642      0.007381
      5.83517     18.25179      5.80074        -0.001362     -0.013416     -0.009460
      5.83725      4.60523      1.67049         0.009881      0.010160      0.008318
      3.88112      6.58817      4.40314        -0.002332      0.017456      0.008119
      3.86649     16.26815      3.06635         0.003402     -0.015944     -0.015737
      5.81365      6.58512      5.79780         0.002954      0.018451     -0.017061
      5.79911     16.26917      1.67070         0.011896     -0.018655      0.010479
      3.86693     14.32804      4.41792        -0.000715     -0.020138      0.036238
      3.86693      8.52765      3.05075         0.008785      0.036368     -0.040684
      5.80039     14.32804      5.78509        -0.000867     -0.004920     -0.036289
      5.80039      8.52765      1.68358         0.002862      0.015050      0.031796
      3.86693     10.46111      9.88659         0.002832     -0.013773      0.029520
      3.86693     12.39458      8.51942        -0.000165      0.013195     -0.027334
      5.80039     10.46111     11.25376         0.001273     -0.017715     -0.031255
      5.80039     12.39458      7.15225        -0.000204      0.017950      0.037018
      3.89748     18.24006      9.87833         0.008811      0.014298     -0.000558
      3.90757      4.61196      8.52536        -0.006629     -0.009214     -0.002834
      5.83123     18.24496     11.26542        -0.012085      0.001739     -0.000010
      5.84039      4.60583      7.13927         0.011065      0.006435      0.004881
      3.87289      6.58707      9.87132        -0.001730      0.007158      0.019312
      3.86631     16.26575      8.53411         0.001797     -0.008348     -0.011888
      5.80497      6.58439     11.26874         0.002378      0.018743     -0.019854
      5.79994     16.26965      7.14129         0.008558     -0.012481      0.002299
      3.86693     14.32804      9.88659        -0.001073     -0.040175      0.046550
      3.86693      8.52765      8.51942         0.002634      0.026020     -0.033254
      5.80039     14.32804     11.25376        -0.002244     -0.026230     -0.037289
      5.80039      8.52765      7.15225         0.008605      0.014281      0.032588
      3.86693     10.46111     15.35526         0.000708     -0.014781      0.041207
      3.86693     12.39458     13.98809        -0.000205      0.016290     -0.034699
      5.80039     10.46111      0.31642         0.003492     -0.006604     -0.040288
      5.80039     12.39458     12.62092         0.000125      0.013932      0.040381
      3.90049     18.24212     15.34518         0.008060      0.011882      0.009204
      3.90446      4.60857     13.99700         0.005909     -0.006382     -0.008912
      5.83520     18.24585      0.32534        -0.010386     -0.004356      0.006054
      5.83942      4.60509     12.61125        -0.001010      0.003346      0.006582
      3.87567      6.58660     15.34062        -0.006430      0.007121      0.013003
      3.86665     16.26636     14.00192        -0.004000     -0.009486     -0.015395
      5.80839      6.58637      0.32835         0.000249      0.001125      0.001877
      5.79891     16.26746     12.60801         0.015974     -0.013491      0.013836
      3.86693     14.32804     15.35526        -0.001299     -0.033738      0.053471
      3.86693      8.52765     13.98809         0.004722      0.025885     -0.042181
      5.80039     14.32804      0.31642        -0.002324     -0.007467     -0.042887
      5.80039      8.52765     12.62092         0.000921      0.007133      0.045089
      7.41159     24.91365      8.59231        -0.008737      0.019155     -0.043822
      0.11891      3.29185      4.12632        -0.002201      0.026059      0.015999
      2.05275      3.29875      0.59707        -0.004718      0.005859     -0.016577
      0.12088      3.30497      9.60424        -0.009858     -0.001892      0.011543
      2.04901      3.30313      6.06432         0.011317      0.008925     -0.008396
      0.12194      3.30117     15.07463        -0.009317      0.005806      0.005726
      2.05501      3.30365     11.53128        -0.001594      0.002168     -0.010943
      3.98720      3.31589      4.14227         0.000788     -0.027175     -0.006449
      5.91720      3.29960      0.59573        -0.011665      0.003116     -0.016749
      3.99258      3.31223      9.60681        -0.017073     -0.015894      0.009179
      5.92028      3.30123      6.06364         0.002696      0.006063      0.001218
      3.98301      3.30593     15.07575         0.003601      0.001205      0.001632
      5.92081      3.30476     11.53099        -0.008080     -0.001809     -0.009906
      0.11982     19.55496      3.33871        -0.011273     -0.006296     -0.019733
      2.04726     19.55377      6.87613         0.009380     -0.008991      0.001104
      0.11102     19.55404      8.80516         0.000236      0.000023     -0.000530
      2.05077     19.54348     12.34534        -0.000902      0.006614      0.001715
      0.11627     19.54827     14.26706        -0.004416     -0.000635     -0.006177
      2.04871     19.54787      1.40108         0.005533     -0.000987      0.011827
      3.98593     19.53845      3.32718        -0.002320      0.025003      0.004910
      5.91542     19.55906      6.87466         0.004463     -0.009891     -0.005283
      3.98419     19.54035      8.79714         0.002479      0.010676      0.009569
      5.91256     19.54987     12.34137         0.000469      0.001738      0.002428
      3.98325     19.54469     14.26666        -0.004242     -0.001464     -0.002703
      5.91735     19.54904      1.40220         0.002979     -0.000950      0.005651
      7.09513      3.21401      4.77665         0.004431      0.003865      0.005643
      1.29663      3.22095     -0.05650         0.004507      0.007288      0.010028
      7.09506      3.22741     10.25350         0.018572      0.004480     -0.000211
      1.29433      3.22621      5.41041        -0.012708     -0.001882      0.000426
      7.09690      3.22189     15.72390         0.000741      0.006434     -0.000856
      1.29839      3.22761     10.87846         0.000329      0.000814      0.004612
      3.22800      3.23595      4.79080        -0.009167      0.002671      0.003998
      5.15882      3.22336     -0.05548         0.016726      0.005698      0.005710
      3.23356      3.23408     10.25640         0.002157     -0.003877     -0.001327
      5.16060      3.22495      5.41482         0.001998      0.011690     -0.011947
      3.22635      3.23212     15.72861        -0.003754     -0.005421      0.001799
      5.16355      3.23380     10.87763         0.007809     -0.002826      0.003167
      7.09622     19.63311      2.68834         0.003698     -0.002801     -0.006136
      1.29167     19.63415      7.52882        -0.006518     -0.005683     -0.004531
      7.09062     19.63187      8.15013         0.000325     -0.009536      0.003508
      1.29456     19.62170     12.99846        -0.007121     -0.004385     -0.005611
      7.09260     19.62747     13.61617        -0.001428     -0.007088     -0.002188
      1.29499     19.62397      2.05636        -0.009231      0.001260     -0.003224
      3.22856     19.61617      2.67639        -0.010497     -0.000077     -0.004813
      5.16064     19.62728      7.53050        -0.017638      0.000151      0.006411
      3.22619     19.62278      8.14719        -0.011340     -0.001988     -0.004990
      5.15737     19.62208     12.99669        -0.000129      0.001344     -0.002866
      3.22681     19.61735     13.61311        -0.006260      0.005486     -0.005228
      5.16115     19.62041      2.05576        -0.001427      0.000413      0.002879
      6.95302     26.97815     10.46349        -0.016375      0.006248     -0.001945
      5.41164     26.30273     11.06434        -0.018977     -0.003838     -0.015998
      6.91851     26.03747     11.97807         0.006705      0.002737      0.003385
      6.75202     23.63198     11.89609         0.009555     -0.005956     -0.000522
      5.23160     23.62928     10.96773        -0.015763      0.004624     -0.020622
      6.67615     22.79777     10.32222        -0.019135      0.002343     -0.003278
      6.59733     27.13165      7.03365        -0.012063      0.007602      0.013881
      6.22258     26.32013      5.49095        -0.001429      0.015481     -0.007952
      4.95451     26.49743      6.73086        -0.033552     -0.000167      0.016985
      4.77465     23.81991      6.62890        -0.035213      0.004529      0.016470
      6.05866     23.92400      5.39705        -0.003559     -0.013115     -0.003802
      6.31748     22.95139      6.86799        -0.017313     -0.002906      0.009246
      0.53144     26.13795      8.55790         0.033423      0.009121     -0.004911
      0.35893     23.59222      8.46228         0.033657     -0.028250     -0.007203
      6.77960     24.89728     10.20561        -0.006811      0.003984      0.032405
      6.46127     25.03394      7.14572         0.012654      0.001089      0.032551
      6.49666     26.10731     10.95742         0.012431      0.010415     -0.043679
      6.33384     23.68720     10.87278         0.005033     -0.024568     -0.034174
      6.03386     26.30224      6.58112         0.037113     -0.017392      0.028273
      5.87082     23.88221      6.48695         0.035744     -0.006380      0.018410
 -----------------------------------------------------------------------------------
    total drift:                                0.041569      0.157310      0.111501


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7914938364 eV

  energy  without entropy=     -902.8816842727  energy(sigma->0) =     -902.82155732
 
 d Force = 0.1321523E-02[ 0.498E-03, 0.214E-02]  d Energy = 0.1296054E-02 0.255E-04
 d Force = 0.8432227E+01[ 0.844E+01, 0.842E+01]  d Ewald  = 0.8432230E+01-0.317E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001296  1 .order   -0.001322   -0.002145   -0.000498
  (g-gl).g = 0.365E-02      g.g   = 0.372E-02  gl.gl    = 0.403E-02
 g(Force)  = 0.372E-02   g(Stress)= 0.000E+00 ortho     = 0.108E-03
 gamma     =   0.90459
 trial     =   0.56122
 opt step  =   0.73104  (harmonic =   0.73104) maximal distance =0.01043633
 next E    =  -902.791595   (d E  =  -0.00140)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  143(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.4005813E-04  (-0.5857935E-02)
 number of electron     595.9999730 magnetization 
 augmentation part       -4.7258598 magnetization 

  free energy =  -0.902791445572E+03  energy without entropy=  -0.902881645280E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  143(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1275004E-03  (-0.1486280E-03)
 number of electron     595.9999730 magnetization 
 augmentation part       -4.7250460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9797
  0.9797

  free energy =  -0.902791573072E+03  energy without entropy=  -0.902882189335E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  143(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1400
 total energy-change (2. order) : 0.5154099E-05  (-0.3964346E-05)
 number of electron     595.9999730 magnetization 
 augmentation part       -4.7250460 magnetization 

  free energy =  -0.902791567918E+03  energy without entropy=  -0.902881089208E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6466       2 -87.6462       3 -87.6455       4 -87.6450       5 -88.0231
       6 -88.0224       7 -88.0206       8 -88.0203       9 -87.6317      10 -87.6307
      11 -87.6295      12 -87.6290      13 -87.6539      14 -87.6560      15 -87.6549
      16 -87.6558      17 -87.6453      18 -87.6454      19 -87.6442      20 -87.6450
      21 -88.0210      22 -88.0211      23 -88.0191      24 -88.0228      25 -87.6284
      26 -87.6278      27 -87.6296      28 -87.6291      29 -87.6532      30 -87.6543
      31 -87.6518      32 -87.6558      33 -87.6456      34 -87.6455      35 -87.6449
      36 -87.6441      37 -88.0198      38 -88.0245      39 -88.0187      40 -88.0211
      41 -87.6284      42 -87.6271      43 -87.6295      44 -87.6267      45 -87.6543
      46 -87.6540      47 -87.6546      48 -87.6540      49 -87.6439      50 -87.6439
      51 -87.6457      52 -87.6451      53 -88.0208      54 -88.0173      55 -88.0247
      56 -88.0188      57 -87.6259      58 -87.6277      59 -87.6284      60 -87.6280
      61 -87.6509      62 -87.6514      63 -87.6561      64 -87.6553      65 -87.6438
      66 -87.6437      67 -87.6449      68 -87.6456      69 -88.0168      70 -88.0198
      71 -88.0178      72 -88.0187      73 -87.6281      74 -87.6236      75 -87.6295
      76 -87.6311      77 -87.6504      78 -87.6524      79 -87.6530      80 -87.6551
      81 -87.6446      82 -87.6447      83 -87.6450      84 -87.6449      85 -88.0159
      86 -88.0196      87 -88.0160      88 -88.0203      89 -87.6274      90 -87.6267
      91 -87.6285      92 -87.6273      93 -87.6533      94 -87.6525      95 -87.6543
      96 -87.6535      97 -86.2175      98 -74.8249      99 -74.8235     100 -74.8248
     101 -74.8249     102 -74.8277     103 -74.8220     104 -74.8177     105 -74.8195
     106 -74.8266     107 -74.8149     108 -74.8191     109 -74.8190     110 -74.8272
     111 -74.8183     112 -74.8182     113 -74.8173     114 -74.8251     115 -74.8213
     116 -74.8206     117 -74.8266     118 -74.8165     119 -74.8164     120 -74.8169
     121 -74.8085     122 -38.2235     123 -38.2091     124 -38.2129     125 -38.2250
     126 -38.2202     127 -38.2087     128 -38.2165     129 -38.2014     130 -38.2140
     131 -38.2054     132 -38.2104     133 -38.1988     134 -38.2282     135 -38.2134
     136 -38.2128     137 -38.2054     138 -38.2194     139 -38.2220     140 -38.2209
     141 -38.2106     142 -38.2071     143 -38.1997     144 -38.2034     145 -38.2025
     146 -34.9802     147 -34.6989     148 -34.7739     149 -34.7667     150 -34.6854
     151 -34.9615     152 -34.9673     153 -34.7583     154 -34.6874     155 -34.6837
     156 -34.7510     157 -34.9539     158 -33.4561     159 -33.4646     160 -66.0451
     161 -66.0271     162 -52.1130     163 -52.1061     164 -52.0959     165 -52.0914
 
 
 
 E-fermi :   2.2562     XC(G=0):  -6.8057     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4995      2.00000
      2     -19.4990      2.00000
      3     -19.4709      2.00000
      4     -19.4704      2.00000
      5     -19.4675      2.00000
      6     -19.4675      2.00000
      7     -19.0197      2.00000
      8     -19.0195      2.00000
      9     -19.0162      2.00000
     10     -19.0161      2.00000
     11     -19.0152      2.00000
     12     -19.0151      2.00000
     13     -19.0134      2.00000
     14     -19.0118      2.00000
     15     -19.0112      2.00000
     16     -19.0100      2.00000
     17     -19.0095      2.00000
     18     -19.0088      2.00000
     19     -18.6086      2.00000
     20     -18.6079      2.00000
     21     -18.6070      2.00000
     22     -18.6026      2.00000
     23     -18.5670      2.00000
     24     -18.5640      2.00000
     25     -15.4288      2.00000
     26     -15.2029      2.00000
     27     -10.5179      2.00000
     28     -10.4618      2.00000
     29     -10.2395      2.00000
     30      -9.9057      2.00000
     31      -9.7700      2.00000
     32      -9.7695      2.00000
     33      -9.4565      2.00000
     34      -9.4554      2.00000
     35      -9.4427      2.00000
     36      -9.0386      2.00000
     37      -9.0371      2.00000
     38      -8.9275      2.00000
     39      -8.7521      2.00000
     40      -8.6184      2.00000
     41      -8.6183      2.00000
     42      -8.3996      2.00000
     43      -8.3989      2.00000
     44      -8.3543      2.00000
     45      -8.2846      2.00000
     46      -8.2836      2.00000
     47      -8.2634      2.00000
     48      -8.2615      2.00000
     49      -8.1244      2.00000
     50      -8.1231      2.00000
     51      -8.1217      2.00000
     52      -8.1208      2.00000
     53      -8.1172      2.00000
     54      -8.1107      2.00000
     55      -8.1100      2.00000
     56      -8.0441      2.00000
     57      -8.0404      2.00000
     58      -8.0253      2.00000
     59      -8.0238      2.00000
     60      -8.0233      2.00000
     61      -8.0227      2.00000
     62      -8.0216      2.00000
     63      -8.0199      2.00000
     64      -7.8138      2.00000
     65      -7.8131      2.00000
     66      -7.8122      2.00000
     67      -7.8114      2.00000
     68      -7.7893      2.00000
     69      -7.7862      2.00000
     70      -7.6842      2.00000
     71      -7.4343      2.00000
     72      -7.4319      2.00000
     73      -7.3972      2.00000
     74      -7.3967      2.00000
     75      -7.3951      2.00000
     76      -7.3942      2.00000
     77      -7.1980      2.00000
     78      -7.1968      2.00000
     79      -7.1884      2.00000
     80      -7.1871      2.00000
     81      -6.9943      2.00000
     82      -6.9919      2.00000
     83      -6.9771      2.00000
     84      -6.8806      2.00000
     85      -6.8794      2.00000
     86      -6.7780      2.00000
     87      -6.7769      2.00000
     88      -6.7764      2.00000
     89      -6.7758      2.00000
     90      -6.4487      2.00000
     91      -6.1859      2.00000
     92      -6.1830      2.00000
     93      -6.1518      2.00000
     94      -6.1515      2.00000
     95      -6.1279      2.00000
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    294       0.6016      2.00000
    295       0.6462      2.00000
    296       0.6486      2.00000
    297       1.5642      2.00001
    298       2.0945      1.98432
    299       2.4994     -0.07089
    300       2.5005     -0.07091
    301       2.7631     -0.00198
    302       2.7644     -0.00192
    303       3.0168     -0.00000
    304       3.0172     -0.00000
    305       3.3112     -0.00000
    306       3.3148     -0.00000
    307       3.3217     -0.00000
    308       3.3224     -0.00000
    309       3.3230     -0.00000
    310       3.3236     -0.00000
    311       3.4214     -0.00000
    312       3.4221     -0.00000
    313       3.4226     -0.00000
    314       3.4235     -0.00000
    315       3.6414     -0.00000
    316       3.6440     -0.00000
    317       3.6625     -0.00000
    318       3.6646     -0.00000
    319       3.6650     -0.00000
    320       3.6667     -0.00000
    321       3.6925     -0.00000
    322       3.6936     -0.00000
    323       3.6965     -0.00000
    324       3.7013     -0.00000
    325       3.7788     -0.00000
    326       3.7805     -0.00000
    327       3.7826     -0.00000
    328       3.7835     -0.00000
    329       4.0681     -0.00000
    330       4.0689     -0.00000
    331       4.0700     -0.00000
    332       4.0719     -0.00000
    333       4.1151     -0.00000
    334       4.1164     -0.00000
    335       4.2104     -0.00000
    336       4.2110     -0.00000
    337       4.2223     -0.00000
    338       4.2233     -0.00000
    339       4.4000     -0.00000
    340       4.4009     -0.00000
    341       4.4011     -0.00000
    342       4.4025     -0.00000
    343       4.4951     -0.00000
    344       4.4956     -0.00000
    345       4.4958     -0.00000
    346       4.4966     -0.00000
    347       4.4977     -0.00000
    348       4.4998     -0.00000
    349       4.5499     -0.00000
    350       4.5511     -0.00000
    351       4.5518     -0.00000
    352       4.5522     -0.00000
    353       4.5907     -0.00000
    354       4.5973     -0.00000
    355       4.8276     -0.00000
    356       4.8293     -0.00000
    357       4.8311     -0.00000
    358       4.8323     -0.00000
    359       4.9559     -0.00000
    360       4.9578     -0.00000
    361       4.9965     -0.00000
    362       4.9970     -0.00000
    363       4.9974     -0.00000
    364       4.9978     -0.00000
    365       5.0014     -0.00000
    366       5.0036     -0.00000
    367       5.1280     -0.00000
    368       5.1304     -0.00000
    369       5.1317     -0.00000
    370       5.1338     -0.00000
    371       5.1477     -0.00000
    372       5.1535     -0.00000
    373       5.3176     -0.00000
    374       5.3231     -0.00000
    375       5.3606     -0.00000
    376       5.3618     -0.00000
    377       5.3631     -0.00000
    378       5.3639     -0.00000
    379       5.4183     -0.00000
    380       5.4191     -0.00000
    381       5.4195     -0.00000
    382       5.4208     -0.00000
    383       5.6526     -0.00000
    384       5.6534     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.863  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
  0.000   0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23590.87258-33625.89711 23937.37281    51.23057   -55.62891    98.54096
  Hartree 30456.06523-24473.46370 29712.71679    32.13907   -50.14667    71.40690
  E(xc)   -2173.73570 -2177.02797 -2170.76510     0.06855    -0.00304     0.07147
  Local  -61470.44650 50592.84889-60988.85651   -80.87999   105.61611  -168.13033
  n-local  2965.00911  2971.96267  2981.55633     0.52764     0.16325     0.52624
  augment  -398.28762  -385.44403  -397.57196    -0.11726     0.02185    -0.06808
  Kinetic  6762.45741  6813.16475  6612.28383    -2.77218    -0.29788    -2.48408
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7144811    -21.5054954    -50.9128045      0.1963955     -0.2752794     -0.1369081
  in kB       -2.5347517     -9.5391147    -22.5832083      0.0871144     -0.1221047     -0.0607278
  external PRESSURE =     -11.5523582 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.499E-03 0.276E+02 0.172E+01   -.139E-03 -.275E+02 -.174E+01   0.294E-02 -.496E-01 0.613E-01   0.103E-04 -.258E-02 -.776E-04
   -.540E-02 -.161E+02 0.172E+01   0.486E-02 0.161E+02 -.169E+01   0.596E-03 0.582E-01 -.626E-01   -.122E-04 0.363E-02 0.432E-03
   0.181E-01 0.275E+02 0.161E+01   -.178E-01 -.274E+02 -.158E+01   0.171E-02 -.571E-01 -.701E-01   -.311E-04 -.258E-02 0.356E-03
   0.923E-02 -.165E+02 0.811E+00   -.862E-02 0.164E+02 -.846E+00   -.217E-03 0.587E-01 0.680E-01   -.182E-04 0.348E-02 -.549E-04
   0.170E+01 -.148E+03 -.355E+02   -.167E+01 0.146E+03 0.368E+02   -.374E-01 0.133E+01 -.134E+01   -.107E-03 0.937E-02 0.302E-03
   0.244E+01 0.163E+03 0.582E+02   -.241E+01 -.162E+03 -.596E+02   -.343E-01 -.133E+01 0.137E+01   -.586E-03 -.885E-02 0.187E-02
   0.195E+01 -.142E+03 0.650E+02   -.197E+01 0.141E+03 -.664E+02   0.102E-01 0.141E+01 0.133E+01   -.232E-03 0.955E-02 0.560E-03
   0.256E+01 0.167E+03 -.472E+02   -.259E+01 -.165E+03 0.485E+02   0.241E-01 -.139E+01 -.132E+01   0.486E-03 -.989E-02 -.417E-03
   0.101E+00 0.109E+03 0.657E+01   -.887E-01 -.109E+03 -.706E+01   -.156E-01 0.281E+00 0.494E+00   -.722E-04 -.109E-01 0.695E-03
   0.224E+00 -.101E+03 0.378E+01   -.196E+00 0.101E+03 -.328E+01   -.227E-01 -.280E+00 -.515E+00   -.229E-05 0.123E-01 0.949E-03
   0.284E+00 0.107E+03 0.188E+01   -.272E+00 -.107E+03 -.137E+01   -.260E-01 0.347E+00 -.519E+00   -.385E-03 -.113E-01 0.520E-03
   0.388E+00 -.103E+03 0.475E+01   -.366E+00 0.103E+03 -.529E+01   -.167E-01 -.338E+00 0.546E+00   -.138E-03 0.123E-01 0.314E-03
   -.453E-01 -.587E+02 0.352E+01   0.359E-01 0.586E+02 -.347E+01   0.804E-02 0.750E-01 -.824E-02   -.528E-04 0.922E-02 0.367E-03
   0.959E-01 0.715E+02 0.207E+01   -.901E-01 -.714E+02 -.212E+01   0.376E-02 -.800E-01 0.174E-01   -.113E-03 -.787E-02 0.543E-03
   0.542E-02 -.572E+02 0.342E+01   -.170E-01 0.571E+02 -.347E+01   0.862E-02 0.938E-01 0.154E-01   -.262E-04 0.934E-02 0.489E-03
   0.759E-01 0.721E+02 0.108E+01   -.924E-01 -.720E+02 -.102E+01   0.192E-01 -.106E+00 -.321E-01   0.317E-04 -.765E-02 -.282E-04
   -.443E-02 0.275E+02 -.781E+00   0.506E-02 -.275E+02 0.751E+00   0.303E-02 -.569E-01 0.633E-01   -.126E-04 -.248E-02 -.269E-03
   -.148E-01 -.142E+02 0.270E+00   0.143E-01 0.141E+02 -.240E+00   0.704E-03 0.619E-01 -.606E-01   0.236E-04 0.401E-02 0.157E-03
   0.321E-02 0.276E+02 -.141E+01   -.501E-02 -.276E+02 0.144E+01   0.366E-02 -.593E-01 -.648E-01   0.416E-04 -.244E-02 0.811E-04
   0.878E-02 -.145E+02 0.122E+01   -.833E-02 0.144E+02 -.125E+01   -.199E-03 0.605E-01 0.686E-01   -.130E-04 0.395E-02 -.132E-03
   0.356E+00 -.131E+03 -.574E+02   -.359E+00 0.130E+03 0.588E+02   0.128E-01 0.138E+01 -.133E+01   -.491E-03 0.118E-01 -.327E-03
   0.186E+01 0.149E+03 0.517E+02   -.187E+01 -.148E+03 -.531E+02   -.875E-02 -.138E+01 0.131E+01   -.264E-03 -.122E-01 0.571E-03
   0.192E+01 -.140E+03 0.394E+02   -.191E+01 0.139E+03 -.407E+02   -.198E-01 0.140E+01 0.129E+01   0.159E-03 0.117E-01 -.629E-03
   0.224E+01 0.152E+03 -.463E+02   -.224E+01 -.150E+03 0.477E+02   0.465E-02 -.141E+01 -.133E+01   0.480E-04 -.117E-01 0.780E-03
   0.181E+00 0.105E+03 -.689E-01   -.149E+00 -.105E+03 -.455E+00   -.285E-01 0.321E+00 0.540E+00   0.103E-03 -.120E-01 -.446E-03
   -.133E+00 -.891E+02 -.113E+01   0.150E+00 0.894E+02 0.165E+01   -.112E-01 -.312E+00 -.535E+00   0.629E-04 0.124E-01 0.362E-03
   0.271E+00 0.106E+03 -.579E+01   -.251E+00 -.107E+03 0.631E+01   -.256E-01 0.342E+00 -.534E+00   0.961E-04 -.118E-01 -.566E-03
   0.305E+00 -.909E+02 0.647E+01   -.268E+00 0.912E+02 -.699E+01   -.303E-01 -.349E+00 0.525E+00   -.249E-03 0.122E-01 0.491E-03
   -.841E-01 -.553E+02 -.153E+01   0.752E-01 0.552E+02 0.158E+01   0.760E-02 0.565E-01 0.303E-02   -.285E-04 0.974E-02 -.494E-03
   -.271E-01 0.689E+02 0.240E+00   0.267E-02 -.688E+02 -.283E+00   0.227E-01 -.706E-01 0.108E-01   0.996E-04 -.836E-02 0.106E-03
   -.190E-01 -.564E+02 -.280E+01   0.681E-02 0.563E+02 0.277E+01   0.103E-01 0.512E-01 -.333E-02   0.633E-04 0.946E-02 -.230E-03
   0.152E+00 0.692E+02 0.127E+01   -.142E+00 -.691E+02 -.122E+01   -.149E-04 -.868E-01 -.169E-01   -.354E-04 -.825E-02 -.149E-03
   -.814E-02 0.278E+02 -.103E+01   0.521E-02 -.278E+02 0.100E+01   0.436E-02 -.609E-01 0.731E-01   -.870E-05 -.250E-02 -.258E-03
   -.765E-02 -.158E+02 -.190E+01   0.757E-02 0.157E+02 0.193E+01   0.891E-03 0.623E-01 -.657E-01   -.199E-04 0.357E-02 -.110E-04
   0.126E-01 0.278E+02 -.114E+00   -.108E-01 -.278E+02 0.146E+00   0.209E-02 -.509E-01 -.726E-01   -.922E-06 -.251E-02 0.202E-03
   0.142E-02 -.152E+02 -.212E+01   -.164E-02 0.151E+02 0.208E+01   0.813E-03 0.536E-01 0.774E-01   0.313E-04 0.374E-02 -.425E-03
   0.223E+01 -.159E+03 -.603E+02   -.223E+01 0.158E+03 0.616E+02   -.277E-02 0.141E+01 -.132E+01   0.460E-04 0.112E-01 -.637E-03
   0.245E+01 0.163E+03 0.432E+02   -.244E+01 -.162E+03 -.446E+02   -.841E-02 -.139E+01 0.134E+01   0.433E-04 -.124E-01 -.164E-03
   0.264E+01 -.162E+03 0.499E+02   -.262E+01 0.160E+03 -.512E+02   -.189E-01 0.139E+01 0.131E+01   -.352E-04 0.976E-02 -.222E-03
   0.253E+01 0.159E+03 -.603E+02   -.251E+01 -.157E+03 0.617E+02   -.207E-01 -.139E+01 -.131E+01   0.202E-04 -.119E-01 -.114E-02
   0.246E+00 0.112E+03 -.340E+00   -.220E+00 -.112E+03 -.169E+00   -.264E-01 0.320E+00 0.523E+00   -.556E-04 -.108E-01 -.219E-03
   0.212E+00 -.991E+02 -.863E+01   -.181E+00 0.994E+02 0.917E+01   -.301E-01 -.341E+00 -.554E+00   -.938E-04 0.119E-01 -.918E-03
   0.278E+00 0.112E+03 -.231E+01   -.264E+00 -.113E+03 0.282E+01   -.169E-01 0.362E+00 -.505E+00   -.123E-03 -.104E-01 -.328E-03
   0.205E+00 -.957E+02 -.525E+01   -.186E+00 0.960E+02 0.470E+01   -.107E-01 -.342E+00 0.567E+00   0.179E-05 0.122E-01 -.919E-03
   -.305E-01 -.608E+02 -.233E+01   0.195E-01 0.607E+02 0.237E+01   0.943E-02 0.580E-01 0.161E-01   -.275E-04 0.881E-02 -.430E-03
   0.369E-01 0.714E+02 -.209E+01   -.408E-01 -.713E+02 0.203E+01   0.883E-02 -.719E-01 0.995E-02   -.631E-04 -.781E-02 0.779E-04
   0.103E-01 -.615E+02 -.345E+00   -.198E-01 0.614E+02 0.306E+00   0.875E-02 0.824E-01 -.402E-02   -.144E-05 0.873E-02 0.106E-03
   0.419E-01 0.706E+02 -.244E+01   -.521E-01 -.705E+02 0.249E+01   0.136E-01 -.955E-01 -.884E-02   0.408E-04 -.799E-02 -.435E-03
   0.635E-02 0.276E+02 0.170E+01   -.556E-02 -.275E+02 -.174E+01   0.204E-02 -.437E-01 0.695E-01   -.204E-04 -.255E-02 -.222E-04
   0.433E-02 -.161E+02 0.173E+01   -.518E-02 0.160E+02 -.169E+01   0.660E-03 0.580E-01 -.691E-01   0.112E-05 0.360E-02 0.370E-03
   -.151E-01 0.275E+02 0.161E+01   0.123E-01 -.274E+02 -.158E+01   0.414E-02 -.551E-01 -.695E-01   0.256E-04 -.255E-02 0.317E-03
   -.101E-01 -.165E+02 0.812E+00   0.876E-02 0.164E+02 -.846E+00   0.112E-02 0.598E-01 0.679E-01   0.134E-04 0.348E-02 -.623E-04
   0.391E+01 -.149E+03 -.368E+02   -.389E+01 0.148E+03 0.381E+02   -.217E-01 0.139E+01 -.130E+01   0.241E-03 0.104E-01 0.467E-03
   0.302E+01 0.163E+03 0.594E+02   -.300E+01 -.162E+03 -.607E+02   -.343E-01 -.139E+01 0.130E+01   0.342E-03 -.105E-01 0.396E-03
   0.303E+01 -.139E+03 0.658E+02   -.301E+01 0.137E+03 -.671E+02   -.153E-01 0.140E+01 0.136E+01   0.137E-03 0.105E-01 0.103E-02
   0.250E+01 0.166E+03 -.470E+02   -.250E+01 -.165E+03 0.484E+02   0.133E-01 -.136E+01 -.133E+01   -.749E-03 -.103E-01 -.453E-03
   0.208E+00 0.108E+03 0.633E+01   -.197E+00 -.109E+03 -.689E+01   -.131E-01 0.339E+00 0.562E+00   -.148E-03 -.107E-01 -.706E-04
   0.483E+00 -.100E+03 0.388E+01   -.452E+00 0.101E+03 -.333E+01   -.267E-01 -.309E+00 -.570E+00   -.178E-03 0.124E-01 0.109E-02
   0.159E-01 0.106E+03 0.191E+01   0.420E-02 -.107E+03 -.139E+01   -.170E-01 0.363E+00 -.539E+00   0.188E-03 -.113E-01 0.536E-03
   0.268E+00 -.103E+03 0.486E+01   -.230E+00 0.103E+03 -.540E+01   -.256E-01 -.348E+00 0.547E+00   -.243E-04 0.122E-01 0.126E-03
   0.350E-01 -.586E+02 0.344E+01   -.428E-01 0.586E+02 -.342E+01   0.735E-02 0.451E-01 0.174E-01   -.269E-04 0.925E-02 0.529E-03
   0.123E+00 0.713E+02 0.218E+01   -.119E+00 -.712E+02 -.220E+01   0.511E-02 -.363E-01 -.156E-01   0.109E-04 -.816E-02 0.404E-03
   -.216E-01 -.571E+02 0.341E+01   0.123E-01 0.570E+02 -.347E+01   0.886E-02 0.106E+00 0.261E-01   0.196E-04 0.937E-02 0.368E-03
   -.107E-01 0.721E+02 0.103E+01   -.474E-02 -.720E+02 -.979E+00   0.186E-01 -.884E-01 -.196E-01   0.814E-05 -.781E-02 0.746E-04
   0.611E-02 0.275E+02 -.792E+00   -.683E-02 -.275E+02 0.755E+00   0.378E-02 -.574E-01 0.676E-01   0.133E-04 -.252E-02 -.287E-03
   0.134E-01 -.142E+02 0.276E+00   -.141E-01 0.141E+02 -.237E+00   0.798E-03 0.554E-01 -.664E-01   -.208E-04 0.397E-02 0.192E-03
   -.631E-02 0.276E+02 -.141E+01   0.294E-02 -.276E+02 0.144E+01   0.498E-02 -.587E-01 -.634E-01   -.359E-04 -.247E-02 0.123E-03
   -.938E-02 -.144E+02 0.123E+01   0.801E-02 0.144E+02 -.126E+01   0.141E-02 0.624E-01 0.665E-01   0.308E-05 0.394E-02 -.111E-03
   0.499E+01 -.134E+03 -.578E+02   -.497E+01 0.133E+03 0.591E+02   -.104E-01 0.142E+01 -.130E+01   0.395E-03 0.120E-01 0.524E-03
   0.361E+01 0.150E+03 0.520E+02   -.358E+01 -.149E+03 -.533E+02   -.338E-01 -.138E+01 0.129E+01   -.282E-04 -.126E-01 0.607E-03
   0.364E+01 -.136E+03 0.381E+02   -.362E+01 0.135E+03 -.395E+02   -.366E-01 0.139E+01 0.132E+01   -.494E-04 0.125E-01 -.884E-03
   0.264E+01 0.151E+03 -.462E+02   -.263E+01 -.149E+03 0.475E+02   0.272E-02 -.138E+01 -.132E+01   -.130E-03 -.122E-01 0.559E-03
   0.426E+00 0.105E+03 -.121E+00   -.402E+00 -.105E+03 -.426E+00   -.249E-01 0.328E+00 0.569E+00   -.664E-04 -.119E-01 -.331E-03
   0.716E+00 -.892E+02 -.100E+01   -.693E+00 0.895E+02 0.157E+01   -.214E-01 -.334E+00 -.576E+00   -.197E-03 0.122E-01 0.717E-03
   0.300E+00 0.106E+03 -.592E+01   -.267E+00 -.106E+03 0.644E+01   -.316E-01 0.345E+00 -.545E+00   -.121E-03 -.117E-01 -.531E-03
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.541E+00 -.143E+01   -.142E-13 0.959E-12 0.185E-12   -.465E+03 0.682E+00 0.147E+01   0.246E-01 0.112E-01 0.626E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002104     -0.003847      0.034165
      0.00000     12.39458      3.05075        -0.000161      0.015303     -0.035447
      1.93346     10.46111      5.78509         0.001770     -0.012948     -0.038113
      1.93346     12.39458      1.68358         0.000167      0.016007      0.032625
      0.03500     18.24887      4.41241        -0.003437     -0.007904      0.005331
      0.03822      4.60367      3.05809        -0.009298      0.000035     -0.010113
      1.96709     18.24847      5.80095        -0.008334      0.007476     -0.001951
      1.97068      4.60560      1.67038        -0.002938      0.002182      0.018722
      0.01385      6.58545      4.40373        -0.003280     -0.012181      0.003519
     -0.00114     16.26919      3.06527         0.004834      0.003730     -0.009155
      1.94789      6.58635      5.79630        -0.014534      0.013171     -0.003553
      1.93282     16.26777      1.67184         0.004760     -0.010768      0.008231
      0.00000     14.32804      4.41792        -0.001663     -0.007873      0.037541
      0.00000      8.52765      3.05075         0.009244      0.014024     -0.040723
      1.93346     14.32804      5.78509        -0.003202     -0.011233     -0.036620
      1.93346      8.52765      1.68358         0.002574      0.004473      0.026560
      0.00000     10.46111      9.88659         0.003442     -0.013709      0.032639
      0.00000     12.39458      8.51942         0.000010      0.014979     -0.031698
      1.93346     10.46111     11.25376         0.001704     -0.017043     -0.030210
      1.93346     12.39458      7.15225         0.000031      0.017297      0.035263
      0.02933     18.24735      9.87893         0.009034      0.001392      0.003389
      0.03966      4.60925      8.52822        -0.011292     -0.004806     -0.013314
      1.96462     18.24357     11.26445        -0.009191      0.005387     -0.002171
      1.97163      4.60833      7.14027         0.006058     -0.002811      0.002014
      0.00413      6.58669      9.87269         0.003451      0.000641      0.014970
     -0.00114     16.26916      8.53557         0.005250     -0.007024     -0.010408
      1.93908      6.58602     11.26598        -0.006480      0.012059     -0.013856
      1.93233     16.26843      7.14166         0.006235     -0.015579      0.006345
      0.00000     14.32804      9.88659        -0.001564     -0.022810      0.046129
      0.00000      8.52765      8.51942        -0.001785      0.016230     -0.032985
      1.93346     14.32804     11.25376        -0.002044     -0.029427     -0.035994
      1.93346      8.52765      7.15225         0.009886      0.014820      0.032264
      0.00000     10.46111     15.35526         0.001218     -0.015242      0.043212
      0.00000     12.39458     13.98809         0.000587      0.016680     -0.036506
      1.93346     10.46111      0.31642         0.003621     -0.006894     -0.040497
      1.93346     12.39458     12.62092         0.000419      0.013228      0.038864
      0.03317     18.24386     15.34353         0.004345      0.006824      0.010897
      0.03982      4.60558     13.99765        -0.002719      0.002550     -0.014579
      1.96673     18.24353      0.32529        -0.004541      0.002584     -0.000914
      1.97235      4.60719     12.60819        -0.000868     -0.006723      0.011621
      0.00772      6.58504     15.34042        -0.000950      0.006638      0.014040
     -0.00085     16.26725     14.00135        -0.000080     -0.015487     -0.014225
      1.94137      6.58490      0.32772        -0.002397      0.021458      0.001302
      1.93241     16.26710     12.60795         0.008576     -0.018355      0.014476
      0.00000     14.32804     15.35526        -0.001841     -0.024743      0.052096
      0.00000      8.52765     13.98809         0.004705      0.015095     -0.041354
      1.93346     14.32804      0.31642        -0.000949     -0.011864     -0.044282
      1.93346      8.52765     12.62092         0.003106      0.006569      0.043102
      3.86693     10.46111      4.41792         0.002602     -0.001787      0.027669
      3.86693     12.39458      3.05075        -0.000400      0.014203     -0.029591
      5.80039     10.46111      5.78509         0.001121     -0.013804     -0.040011
      5.80039     12.39458      1.68358        -0.000388      0.016572      0.032827
      3.90126     18.24348      4.41387         0.003936      0.008828     -0.013467
      3.90500      4.61313      3.05786        -0.005453     -0.015090      0.005026
      5.83507     18.25166      5.80086         0.001043     -0.008683     -0.009282
      5.83714      4.60503      1.67032         0.011598      0.016417      0.013462
      3.88119      6.58817      4.40352        -0.001910      0.017251      0.006695
      3.86655     16.26788      3.06617         0.003492     -0.012674     -0.015000
      5.81386      6.58501      5.79797         0.003132      0.019152     -0.018996
      5.79931     16.26904      1.67074         0.011503     -0.016589      0.010368
      3.86693     14.32804      4.41792        -0.000658     -0.020741      0.036690
      3.86693      8.52765      3.05075         0.008906      0.035230     -0.039667
      5.80039     14.32804      5.78509        -0.000686     -0.005717     -0.036971
      5.80039      8.52765      1.68358         0.002921      0.015227      0.032089
      3.86693     10.46111      9.88659         0.002869     -0.013788      0.029749
      3.86693     12.39458      8.51942        -0.000120      0.013273     -0.027519
      5.80039     10.46111     11.25376         0.001359     -0.017735     -0.031600
      5.80039     12.39458      7.15225        -0.000149      0.017928      0.037311
      3.89762     18.24023      9.87816         0.009682      0.015714     -0.003614
      3.90779      4.61179      8.52549        -0.008978     -0.009034     -0.007480
      5.83123     18.24499     11.26553        -0.013096      0.001659     -0.000991
      5.84052      4.60562      7.13919         0.012915      0.005925      0.005294
      3.87284      6.58698      9.87120        -0.001274      0.007870      0.021797
      3.86635     16.26590      8.53391         0.000762     -0.010592     -0.011805
      5.80496      6.58433     11.26887         0.001700      0.019918     -0.022930
      5.80004     16.26949      7.14130         0.008300     -0.010692      0.002922
      3.86693     14.32804      9.88659        -0.000983     -0.038803      0.045758
      3.86693      8.52765      8.51942         0.002699      0.025880     -0.033467
      5.80039     14.32804     11.25376        -0.002249     -0.026154     -0.037632
      5.80039      8.52765      7.15225         0.009009      0.014176      0.032922
      3.86693     10.46111     15.35526         0.000758     -0.014804      0.041573
      3.86693     12.39458     13.98809        -0.000136      0.016350     -0.035064
      5.80039     10.46111      0.31642         0.003530     -0.006625     -0.040444
      5.80039     12.39458     12.62092         0.000185      0.014036      0.040651
      3.90059     18.24218     15.34498         0.009684      0.013190      0.014113
      3.90461      4.60835     13.99709         0.004668     -0.003277     -0.013456
      5.83534     18.24602      0.32547        -0.011837     -0.006107      0.003999
      5.83952      4.60505     12.61101        -0.001774      0.005495      0.013499
      3.87557      6.58641     15.34044        -0.006818      0.007543      0.015296
      3.86647     16.26638     14.00211        -0.002741     -0.009511     -0.019877
      5.80837      6.58642      0.32836         0.000057     -0.000372     -0.000226
      5.79882     16.26753     12.60791         0.016147     -0.014643      0.017457
      3.86693     14.32804     15.35526        -0.001434     -0.034144      0.054279
      3.86693      8.52765     13.98809         0.004585      0.025358     -0.042350
      5.80039     14.32804      0.31642        -0.001942     -0.007789     -0.043319
      5.80039      8.52765     12.62092         0.000981      0.007186      0.045497
      7.41273     24.91360      8.59251        -0.002650      0.011839     -0.071657
      0.11898      3.29130      4.12540        -0.006366      0.025148      0.020646
      2.05280      3.29863      0.59755        -0.006297      0.002962     -0.022256
      0.12099      3.30490      9.60420        -0.010967     -0.003941      0.015040
      2.04893      3.30294      6.06452         0.013408      0.009026     -0.008536
      0.12179      3.30111     15.07446        -0.008617      0.002476      0.008862
      2.05507      3.30353     11.53147        -0.004535      0.000170     -0.016463
      3.98704      3.31588      4.14243         0.003323     -0.028633     -0.005979
      5.91719      3.29946      0.59603        -0.020950     -0.002089     -0.029186
      3.99255      3.31217      9.60672        -0.020950     -0.019836      0.016840
      5.92027      3.30092      6.06368         0.002191      0.005314     -0.000799
      3.98286      3.30579     15.07576         0.007664     -0.000393      0.002367
      5.92078      3.30464     11.53124        -0.013237     -0.005719     -0.018670
      0.11979     19.55533      3.33907        -0.014888     -0.005326     -0.023813
      2.04738     19.55405      6.87597         0.010377     -0.011604     -0.000201
      0.11108     19.55411      8.80546        -0.001044      0.002041     -0.002675
      2.05072     19.54368     12.34511         0.000931      0.005956      0.000705
      0.11612     19.54824     14.26704        -0.001602      0.000546     -0.006072
      2.04858     19.54805      1.40094         0.006622     -0.001237      0.011390
      3.98569     19.53872      3.32693         0.001596      0.021338      0.009686
      5.91521     19.55939      6.87453         0.007439     -0.014085     -0.009530
      3.98405     19.54049      8.79677         0.007044      0.007803      0.015615
      5.91241     19.54994     12.34128         0.000456      0.002644      0.003633
      3.98320     19.54493     14.26663        -0.001475     -0.003548     -0.000438
      5.91717     19.54932      1.40221         0.004239     -0.001186      0.006062
      7.09518      3.21335      4.77589         0.008961      0.004366      0.002193
      1.29671      3.22082     -0.05612         0.006932      0.007413      0.012164
      7.09505      3.22725     10.25330         0.019670      0.004181     -0.000535
      1.29461      3.22613      5.41040        -0.015659     -0.002619     -0.000933
      7.09675      3.22188     15.72379         0.001837      0.006251     -0.001252
      1.29836      3.22759     10.87860         0.003293      0.000389      0.006693
      3.22794      3.23604      4.79086        -0.011421      0.001920      0.006098
      5.15875      3.22315     -0.05561         0.025149      0.006364      0.013139
      3.23335      3.23417     10.25640         0.006844     -0.004028     -0.004626
      5.16041      3.22463      5.41498         0.004077      0.011861     -0.010860
      3.22650      3.23206     15.72874        -0.007086     -0.005861      0.003687
      5.16330      3.23349     10.87782         0.013888     -0.002151      0.007438
      7.09606     19.63336      2.68866         0.007164     -0.002372     -0.003837
      1.29197     19.63419      7.52868        -0.008604     -0.004544     -0.002971
      7.09058     19.63207      8.15051         0.001568     -0.009337      0.004053
      1.29454     19.62161     12.99811        -0.008919     -0.003120     -0.003643
      7.09250     19.62742     13.61637        -0.004637     -0.005887     -0.005818
      1.29503     19.62386      2.05622        -0.011784      0.002932     -0.000969
      3.22837     19.61594      2.67629        -0.013933      0.001575     -0.008065
      5.16041     19.62738      7.53017        -0.020020      0.001330      0.009573
      3.22628     19.62266      8.14688        -0.016559     -0.000806     -0.008713
      5.15728     19.62224     12.99663        -0.000236      0.001421     -0.002989
      3.22684     19.61729     13.61325        -0.009630      0.007184     -0.008629
      5.16093     19.62047      2.05575        -0.001901      0.001073      0.003430
      6.95409     26.97801     10.46284        -0.020995      0.000193      0.003662
      5.41132     26.30312     11.06148        -0.017256     -0.005525     -0.015531
      6.91678     26.03771     11.97770         0.010147     -0.000943      0.010675
      6.75024     23.63174     11.89574         0.013044     -0.002777      0.006330
      5.23125     23.62874     10.96486        -0.013358      0.006507     -0.020115
      6.67729     22.79740     10.32175        -0.024014      0.011696      0.004124
      6.59811     27.13153      7.03409        -0.017964      0.001119      0.011232
      6.22115     26.32038      5.49181        -0.003182      0.015570     -0.011067
      4.95448     26.49767      6.73329        -0.034820     -0.001317      0.017885
      4.77454     23.81944      6.63114        -0.041112      0.005805      0.018147
      6.05711     23.92390      5.39777        -0.006321     -0.012843     -0.005029
      6.31805     22.95116      6.86814        -0.023017      0.005185      0.007048
      0.53272     26.13758      8.55747         0.035133      0.011519     -0.004220
      0.36037     23.59214      8.46175         0.032897     -0.025398     -0.006210
      6.78055     24.89696     10.20470        -0.021295      0.010807      0.074053
      6.46201     25.03376      7.14559         0.011187      0.001588      0.041799
      6.49655     26.10723     10.95665         0.015020      0.019567     -0.068224
      6.33376     23.68714     10.87202         0.006253     -0.041302     -0.057334
      6.03355     26.30209      6.58216         0.045459     -0.003895      0.033014
      5.87028     23.88217      6.48787         0.052782     -0.019543      0.017724
 -----------------------------------------------------------------------------------
    total drift:                                0.033733      0.152168      0.111151


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7915679180 eV

  energy  without entropy=     -902.8810892082  energy(sigma->0) =     -902.82140835
 
 d Force = 0.8341302E-04[ 0.161E-04, 0.151E-03]  d Energy = 0.7408162E-04 0.933E-05
 d Force = 0.2555153E+01[ 0.256E+01, 0.255E+01]  d Ewald  = 0.2555153E+01 0.222E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  144(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3587365E-03  (-0.6552756E-01)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.7264055 magnetization 

  free energy =  -0.902791931809E+03  energy without entropy=  -0.902881917675E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  144(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1099425E-02  (-0.1355411E-02)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.7230100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0287
  1.0287

  free energy =  -0.902793031233E+03  energy without entropy=  -0.902884464812E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  144(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.5637381E-04  (-0.5159771E-04)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.7255596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0512
  1.3976  0.7048

  free energy =  -0.902792974860E+03  energy without entropy=  -0.902880290384E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  144(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2269188E-04  (-0.4811493E-04)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.7228390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2181
  2.3266  0.9795  0.3483

  free energy =  -0.902792997551E+03  energy without entropy=  -0.902886577428E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  144(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1152170E-03  (-0.2095188E-04)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.7244828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1746
  2.3609  0.9939  0.9939  0.3497

  free energy =  -0.902792882334E+03  energy without entropy=  -0.902883204703E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  144(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.7427436E-05  (-0.6014836E-05)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.7244828 magnetization 

  free energy =  -0.902792889762E+03  energy without entropy=  -0.902883075434E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6460       2 -87.6456       3 -87.6451       4 -87.6444       5 -88.0228
       6 -88.0210       7 -88.0209       8 -88.0196       9 -87.6321      10 -87.6303
      11 -87.6296      12 -87.6284      13 -87.6533      14 -87.6555      15 -87.6545
      16 -87.6550      17 -87.6443      18 -87.6445      19 -87.6433      20 -87.6444
      21 -88.0205      22 -88.0218      23 -88.0192      24 -88.0236      25 -87.6284
      26 -87.6281      27 -87.6292      28 -87.6289      29 -87.6524      30 -87.6533
      31 -87.6509      32 -87.6554      33 -87.6450      34 -87.6448      35 -87.6444
      36 -87.6434      37 -88.0191      38 -88.0235      39 -88.0187      40 -88.0206
      41 -87.6282      42 -87.6269      43 -87.6286      44 -87.6265      45 -87.6535
      46 -87.6534      47 -87.6537      48 -87.6530      49 -87.6431      50 -87.6434
      51 -87.6450      52 -87.6446      53 -88.0216      54 -88.0182      55 -88.0235
      56 -88.0189      57 -87.6260      58 -87.6273      59 -87.6282      60 -87.6274
      61 -87.6506      62 -87.6513      63 -87.6556      64 -87.6548      65 -87.6432
      66 -87.6429      67 -87.6442      68 -87.6449      69 -88.0180      70 -88.0205
      71 -88.0180      72 -88.0190      73 -87.6281      74 -87.6239      75 -87.6292
      76 -87.6309      77 -87.6500      78 -87.6522      79 -87.6521      80 -87.6544
      81 -87.6440      82 -87.6441      83 -87.6445      84 -87.6442      85 -88.0158
      86 -88.0194      87 -88.0159      88 -88.0199      89 -87.6266      90 -87.6263
      91 -87.6281      92 -87.6272      93 -87.6528      94 -87.6518      95 -87.6536
      96 -87.6530      97 -86.2213      98 -74.8260      99 -74.8256     100 -74.8270
     101 -74.8291     102 -74.8270     103 -74.8222     104 -74.8205     105 -74.8196
     106 -74.8264     107 -74.8133     108 -74.8192     109 -74.8180     110 -74.8256
     111 -74.8213     112 -74.8194     113 -74.8182     114 -74.8277     115 -74.8236
     116 -74.8187     117 -74.8221     118 -74.8170     119 -74.8166     120 -74.8174
     121 -74.8059     122 -38.2298     123 -38.2213     124 -38.2260     125 -38.2313
     126 -38.2235     127 -38.2137     128 -38.2196     129 -38.2097     130 -38.2189
     131 -38.2011     132 -38.2134     133 -38.2027     134 -38.2324     135 -38.2196
     136 -38.2155     137 -38.2114     138 -38.2276     139 -38.2284     140 -38.2179
     141 -38.2007     142 -38.2055     143 -38.2019     144 -38.2075     145 -38.1980
     146 -34.9886     147 -34.6898     148 -34.7691     149 -34.7642     150 -34.6790
     151 -34.9690     152 -34.9692     153 -34.7541     154 -34.6710     155 -34.6699
     156 -34.7513     157 -34.9581     158 -33.4597     159 -33.4526     160 -66.0465
     161 -66.0355     162 -52.1197     163 -52.1105     164 -52.1046     165 -52.0977
 
 
 
 E-fermi :   2.2560     XC(G=0):  -6.8050     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5018      2.00000
      2     -19.5002      2.00000
      3     -19.4736      2.00000
      4     -19.4720      2.00000
      5     -19.4691      2.00000
      6     -19.4676      2.00000
      7     -19.0241      2.00000
      8     -19.0206      2.00000
      9     -19.0189      2.00000
     10     -19.0183      2.00000
     11     -19.0168      2.00000
     12     -19.0165      2.00000
     13     -19.0146      2.00000
     14     -19.0142      2.00000
     15     -19.0127      2.00000
     16     -19.0123      2.00000
     17     -19.0109      2.00000
     18     -19.0101      2.00000
     19     -18.6118      2.00000
     20     -18.6105      2.00000
     21     -18.6085      2.00000
     22     -18.6047      2.00000
     23     -18.5703      2.00000
     24     -18.5656      2.00000
     25     -15.4349      2.00000
     26     -15.2082      2.00000
     27     -10.5212      2.00000
     28     -10.4639      2.00000
     29     -10.2388      2.00000
     30      -9.9048      2.00000
     31      -9.7694      2.00000
     32      -9.7688      2.00000
     33      -9.4557      2.00000
     34      -9.4546      2.00000
     35      -9.4417      2.00000
     36      -9.0377      2.00000
     37      -9.0365      2.00000
     38      -8.9271      2.00000
     39      -8.7498      2.00000
     40      -8.6187      2.00000
     41      -8.6179      2.00000
     42      -8.3988      2.00000
     43      -8.3984      2.00000
     44      -8.3545      2.00000
     45      -8.2848      2.00000
     46      -8.2833      2.00000
     47      -8.2625      2.00000
     48      -8.2611      2.00000
     49      -8.1239      2.00000
     50      -8.1223      2.00000
     51      -8.1212      2.00000
     52      -8.1206      2.00000
     53      -8.1153      2.00000
     54      -8.1102      2.00000
     55      -8.1095      2.00000
     56      -8.0435      2.00000
     57      -8.0401      2.00000
     58      -8.0257      2.00000
     59      -8.0234      2.00000
     60      -8.0228      2.00000
     61      -8.0223      2.00000
     62      -8.0212      2.00000
     63      -8.0196      2.00000
     64      -7.8144      2.00000
     65      -7.8131      2.00000
     66      -7.8122      2.00000
     67      -7.8115      2.00000
     68      -7.7896      2.00000
     69      -7.7863      2.00000
     70      -7.6842      2.00000
     71      -7.4348      2.00000
     72      -7.4324      2.00000
     73      -7.3972      2.00000
     74      -7.3965      2.00000
     75      -7.3954      2.00000
     76      -7.3946      2.00000
     77      -7.1989      2.00000
     78      -7.1982      2.00000
     79      -7.1890      2.00000
     80      -7.1878      2.00000
     81      -6.9971      2.00000
     82      -6.9921      2.00000
     83      -6.9767      2.00000
     84      -6.8804      2.00000
     85      -6.8793      2.00000
     86      -6.7773      2.00000
     87      -6.7766      2.00000
     88      -6.7757      2.00000
     89      -6.7754      2.00000
     90      -6.4481      2.00000
     91      -6.1851      2.00000
     92      -6.1824      2.00000
     93      -6.1525      2.00000
     94      -6.1516      2.00000
     95      -6.1273      2.00000
     96      -6.0892      2.00000
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    295       0.6466      2.00000
    296       0.6490      2.00000
    297       1.5595      2.00001
    298       2.0930      1.98771
    299       2.5002     -0.07091
    300       2.5014     -0.07091
    301       2.7643     -0.00192
    302       2.7653     -0.00188
    303       3.0174     -0.00000
    304       3.0177     -0.00000
    305       3.3120     -0.00000
    306       3.3154     -0.00000
    307       3.3225     -0.00000
    308       3.3232     -0.00000
    309       3.3238     -0.00000
    310       3.3241     -0.00000
    311       3.4219     -0.00000
    312       3.4226     -0.00000
    313       3.4232     -0.00000
    314       3.4237     -0.00000
    315       3.6424     -0.00000
    316       3.6447     -0.00000
    317       3.6636     -0.00000
    318       3.6654     -0.00000
    319       3.6657     -0.00000
    320       3.6671     -0.00000
    321       3.6931     -0.00000
    322       3.6941     -0.00000
    323       3.6965     -0.00000
    324       3.7015     -0.00000
    325       3.7791     -0.00000
    326       3.7810     -0.00000
    327       3.7827     -0.00000
    328       3.7841     -0.00000
    329       4.0684     -0.00000
    330       4.0693     -0.00000
    331       4.0703     -0.00000
    332       4.0721     -0.00000
    333       4.1153     -0.00000
    334       4.1164     -0.00000
    335       4.2111     -0.00000
    336       4.2112     -0.00000
    337       4.2231     -0.00000
    338       4.2239     -0.00000
    339       4.4008     -0.00000
    340       4.4012     -0.00000
    341       4.4018     -0.00000
    342       4.4028     -0.00000
    343       4.4956     -0.00000
    344       4.4962     -0.00000
    345       4.4963     -0.00000
    346       4.4970     -0.00000
    347       4.4984     -0.00000
    348       4.5005     -0.00000
    349       4.5501     -0.00000
    350       4.5512     -0.00000
    351       4.5520     -0.00000
    352       4.5522     -0.00000
    353       4.5904     -0.00000
    354       4.5962     -0.00000
    355       4.8278     -0.00000
    356       4.8291     -0.00000
    357       4.8308     -0.00000
    358       4.8320     -0.00000
    359       4.9569     -0.00000
    360       4.9581     -0.00000
    361       4.9971     -0.00000
    362       4.9975     -0.00000
    363       4.9980     -0.00000
    364       4.9984     -0.00000
    365       5.0021     -0.00000
    366       5.0040     -0.00000
    367       5.1281     -0.00000
    368       5.1306     -0.00000
    369       5.1323     -0.00000
    370       5.1341     -0.00000
    371       5.1480     -0.00000
    372       5.1533     -0.00000
    373       5.3177     -0.00000
    374       5.3219     -0.00000
    375       5.3620     -0.00000
    376       5.3630     -0.00000
    377       5.3639     -0.00000
    378       5.3647     -0.00000
    379       5.4188     -0.00000
    380       5.4192     -0.00000
    381       5.4201     -0.00000
    382       5.4211     -0.00000
    383       5.6532     -0.00000
    384       5.6541     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.863  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
 -0.000  -0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23584.96069-33615.02722 23924.66174    51.63360   -55.29928    99.13189
  Hartree 30447.68628-24461.57743 29699.69663    32.19212   -49.88156    71.44215
  E(xc)   -2173.72212 -2177.00577 -2170.75734     0.06905    -0.00299     0.06801
  Local  -61456.08441 50570.19739-60963.22692   -81.22614   105.04515  -168.69115
  n-local  2965.04695  2971.85720  2981.42548     0.54938     0.17681     0.61046
  augment  -398.29825  -385.44198  -397.56335    -0.12494     0.02005    -0.07313
  Kinetic  6762.21796  6812.90050  6612.53148    -2.89928    -0.32198    -2.56660
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.8419010    -21.7463028    -50.8812699      0.1937860     -0.2637994     -0.0783758
  in kB       -2.5912708     -9.6459287    -22.5692206      0.0859570     -0.1170125     -0.0347649
  external PRESSURE =     -11.6021400 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.814E-03 0.276E+02 0.172E+01   0.323E-05 -.276E+02 -.174E+01   0.302E-02 -.499E-01 0.618E-01   -.420E-05 0.155E-03 -.105E-03
   -.556E-02 -.161E+02 0.172E+01   0.535E-02 0.160E+02 -.169E+01   0.385E-03 0.580E-01 -.632E-01   0.234E-04 -.579E-05 -.721E-04
   0.209E-01 0.275E+02 0.161E+01   -.206E-01 -.275E+02 -.158E+01   0.169E-02 -.573E-01 -.701E-01   0.131E-04 0.584E-04 -.636E-04
   0.112E-01 -.164E+02 0.815E+00   -.110E-01 0.164E+02 -.850E+00   -.525E-05 0.581E-01 0.689E-01   0.759E-05 0.103E-04 -.178E-04
   0.166E+01 -.148E+03 -.354E+02   -.163E+01 0.146E+03 0.368E+02   -.308E-01 0.132E+01 -.136E+01   -.275E-03 0.537E-03 0.428E-03
   0.246E+01 0.163E+03 0.581E+02   -.243E+01 -.161E+03 -.595E+02   -.333E-01 -.131E+01 0.138E+01   0.363E-03 -.207E-02 -.364E-03
   0.196E+01 -.142E+03 0.651E+02   -.198E+01 0.141E+03 -.664E+02   0.145E-01 0.139E+01 0.132E+01   0.304E-03 0.160E-02 0.153E-02
   0.242E+01 0.166E+03 -.471E+02   -.247E+01 -.165E+03 0.485E+02   0.323E-01 -.138E+01 -.133E+01   -.535E-03 -.171E-02 0.595E-04
   0.945E-01 0.109E+03 0.658E+01   -.850E-01 -.109E+03 -.707E+01   -.161E-01 0.278E+00 0.492E+00   -.576E-04 -.585E-04 -.180E-03
   0.201E+00 -.101E+03 0.376E+01   -.174E+00 0.101E+03 -.325E+01   -.218E-01 -.269E+00 -.506E+00   -.163E-03 -.106E-02 -.143E-03
   0.329E+00 0.107E+03 0.188E+01   -.313E+00 -.107E+03 -.137E+01   -.276E-01 0.343E+00 -.521E+00   0.298E-03 -.616E-04 0.706E-04
   0.402E+00 -.103E+03 0.478E+01   -.379E+00 0.103E+03 -.531E+01   -.187E-01 -.319E+00 0.538E+00   0.120E-03 -.117E-02 0.168E-03
   -.424E-01 -.587E+02 0.352E+01   0.333E-01 0.586E+02 -.348E+01   0.824E-02 0.733E-01 -.649E-02   0.187E-04 -.941E-04 0.646E-04
   0.101E+00 0.715E+02 0.204E+01   -.947E-01 -.714E+02 -.210E+01   0.356E-02 -.839E-01 0.209E-01   0.905E-04 0.149E-03 -.382E-03
   0.824E-02 -.572E+02 0.344E+01   -.211E-01 0.571E+02 -.349E+01   0.959E-02 0.875E-01 0.105E-01   -.190E-04 0.111E-03 0.126E-03
   0.695E-01 0.721E+02 0.107E+01   -.877E-01 -.720E+02 -.101E+01   0.209E-01 -.998E-01 -.281E-01   -.102E-03 -.539E-05 -.162E-03
   -.444E-02 0.275E+02 -.783E+00   0.535E-02 -.275E+02 0.751E+00   0.286E-02 -.561E-01 0.646E-01   0.871E-05 -.514E-04 0.880E-05
   -.151E-01 -.142E+02 0.265E+00   0.145E-01 0.141E+02 -.233E+00   0.813E-03 0.613E-01 -.622E-01   -.423E-05 -.107E-03 0.191E-06
   0.177E-02 0.276E+02 -.141E+01   -.418E-02 -.276E+02 0.144E+01   0.424E-02 -.582E-01 -.659E-01   -.592E-04 -.907E-04 0.897E-04
   0.101E-01 -.144E+02 0.122E+01   -.962E-02 0.144E+02 -.125E+01   0.601E-04 0.604E-01 0.683E-01   -.166E-04 0.102E-03 -.525E-04
   0.388E+00 -.131E+03 -.574E+02   -.388E+00 0.130E+03 0.588E+02   0.301E-02 0.136E+01 -.133E+01   0.274E-03 0.158E-02 0.511E-03
   0.185E+01 0.149E+03 0.518E+02   -.186E+01 -.148E+03 -.531E+02   0.517E-03 -.137E+01 0.132E+01   0.935E-04 -.202E-02 0.644E-03
   0.183E+01 -.140E+03 0.394E+02   -.183E+01 0.139E+03 -.406E+02   -.810E-02 0.138E+01 0.129E+01   -.410E-03 0.221E-02 0.130E-03
   0.225E+01 0.152E+03 -.463E+02   -.225E+01 -.150E+03 0.477E+02   -.149E-02 -.140E+01 -.132E+01   0.244E-03 -.150E-02 -.140E-03
   0.181E+00 0.105E+03 -.257E-01   -.149E+00 -.105E+03 -.495E+00   -.272E-01 0.314E+00 0.529E+00   -.130E-03 0.135E-03 0.367E-03
   -.143E+00 -.891E+02 -.117E+01   0.159E+00 0.894E+02 0.169E+01   -.109E-01 -.311E+00 -.523E+00   -.467E-04 -.146E-03 -.525E-03
   0.266E+00 0.106E+03 -.581E+01   -.246E+00 -.107E+03 0.633E+01   -.237E-01 0.332E+00 -.531E+00   -.155E-03 0.198E-03 -.491E-04
   0.329E+00 -.909E+02 0.647E+01   -.291E+00 0.912E+02 -.699E+01   -.327E-01 -.335E+00 0.526E+00   0.172E-03 -.452E-03 -.115E-03
   -.803E-01 -.553E+02 -.153E+01   0.716E-01 0.552E+02 0.157E+01   0.769E-02 0.622E-01 -.610E-03   0.188E-04 -.394E-03 -.334E-04
   -.289E-01 0.689E+02 0.242E+00   0.377E-02 -.688E+02 -.286E+00   0.233E-01 -.723E-01 0.123E-01   -.526E-04 0.256E-03 0.399E-04
   -.238E-01 -.564E+02 -.279E+01   0.112E-01 0.563E+02 0.276E+01   0.107E-01 0.500E-01 -.460E-02   -.915E-04 -.312E-03 0.157E-03
   0.153E+00 0.692E+02 0.128E+01   -.144E+00 -.691E+02 -.123E+01   -.874E-05 -.860E-01 -.166E-01   -.397E-04 0.806E-04 0.539E-05
   -.803E-02 0.279E+02 -.103E+01   0.491E-02 -.278E+02 0.100E+01   0.445E-02 -.607E-01 0.745E-01   0.146E-04 0.584E-04 0.196E-04
   -.693E-02 -.158E+02 -.190E+01   0.689E-02 0.157E+02 0.193E+01   0.930E-03 0.616E-01 -.668E-01   0.101E-04 -.118E-03 0.122E-03
   0.125E-01 0.279E+02 -.109E+00   -.105E-01 -.278E+02 0.142E+00   0.226E-02 -.510E-01 -.731E-01   -.102E-04 -.170E-04 0.708E-04
   0.129E-03 -.152E+02 -.212E+01   -.628E-03 0.151E+02 0.208E+01   0.126E-02 0.536E-01 0.784E-01   -.391E-04 -.182E-03 0.311E-04
   0.221E+01 -.159E+03 -.604E+02   -.221E+01 0.158E+03 0.617E+02   -.431E-02 0.139E+01 -.130E+01   -.139E-03 0.950E-03 -.950E-03
   0.239E+01 0.163E+03 0.432E+02   -.238E+01 -.161E+03 -.445E+02   -.723E-02 -.139E+01 0.134E+01   -.412E-03 -.859E-04 -.782E-03
   0.263E+01 -.162E+03 0.500E+02   -.262E+01 0.160E+03 -.513E+02   -.170E-01 0.137E+01 0.130E+01   0.674E-04 0.139E-02 0.205E-03
   0.251E+01 0.159E+03 -.604E+02   -.249E+01 -.157E+03 0.617E+02   -.190E-01 -.138E+01 -.131E+01   -.311E-04 -.163E-02 -.818E-03
   0.229E+00 0.112E+03 -.340E+00   -.204E+00 -.112E+03 -.168E+00   -.264E-01 0.320E+00 0.525E+00   -.857E-04 0.650E-04 0.625E-04
   0.206E+00 -.991E+02 -.864E+01   -.176E+00 0.994E+02 0.918E+01   -.297E-01 -.333E+00 -.556E+00   -.159E-04 -.205E-03 -.983E-05
   0.288E+00 0.112E+03 -.229E+01   -.270E+00 -.113E+03 0.279E+01   -.190E-01 0.352E+00 -.513E+00   0.618E-04 0.222E-03 0.506E-03
   0.212E+00 -.957E+02 -.523E+01   -.190E+00 0.960E+02 0.469E+01   -.144E-01 -.330E+00 0.562E+00   -.345E-04 -.252E-03 0.241E-03
   -.290E-01 -.608E+02 -.234E+01   0.173E-01 0.607E+02 0.238E+01   0.100E-01 0.545E-01 0.182E-01   0.925E-05 -.177E-03 0.750E-04
   0.390E-01 0.714E+02 -.210E+01   -.419E-01 -.713E+02 0.205E+01   0.837E-02 -.740E-01 0.115E-01   0.507E-04 0.333E-03 -.168E-03
   0.144E-01 -.615E+02 -.322E+00   -.231E-01 0.614E+02 0.285E+00   0.747E-02 0.764E-01 -.903E-02   0.233E-05 -.174E-03 0.253E-03
   0.361E-01 0.706E+02 -.246E+01   -.465E-01 -.705E+02 0.251E+01   0.135E-01 -.939E-01 -.723E-02   -.863E-04 0.241E-03 -.840E-04
   0.687E-02 0.276E+02 0.170E+01   -.588E-02 -.275E+02 -.174E+01   0.190E-02 -.434E-01 0.703E-01   0.186E-04 0.570E-04 -.120E-03
   0.492E-02 -.161E+02 0.173E+01   -.577E-02 0.160E+02 -.169E+01   0.767E-03 0.584E-01 -.700E-01   -.578E-05 0.752E-04 -.562E-04
   -.180E-01 0.275E+02 0.162E+01   0.151E-01 -.275E+02 -.158E+01   0.417E-02 -.551E-01 -.701E-01   -.919E-05 0.141E-04 -.414E-04
   -.121E-01 -.164E+02 0.816E+00   0.108E-01 0.164E+02 -.852E+00   0.114E-02 0.595E-01 0.687E-01   0.427E-05 0.301E-04 -.119E-04
   0.386E+01 -.149E+03 -.367E+02   -.384E+01 0.147E+03 0.379E+02   -.307E-01 0.139E+01 -.131E+01   0.272E-04 0.239E-03 0.813E-03
   0.293E+01 0.163E+03 0.594E+02   -.291E+01 -.162E+03 -.607E+02   -.337E-01 -.137E+01 0.129E+01   -.238E-03 -.179E-02 0.515E-03
   0.301E+01 -.139E+03 0.656E+02   -.299E+01 0.137E+03 -.670E+02   -.178E-01 0.141E+01 0.137E+01   -.833E-04 -.106E-02 -.548E-03
   0.255E+01 0.166E+03 -.470E+02   -.254E+01 -.165E+03 0.483E+02   -.454E-02 -.136E+01 -.133E+01   0.535E-03 -.140E-02 -.117E-03
   0.215E+00 0.108E+03 0.635E+01   -.202E+00 -.109E+03 -.690E+01   -.143E-01 0.331E+00 0.546E+00   0.103E-03 -.959E-04 0.542E-03
   0.484E+00 -.100E+03 0.387E+01   -.454E+00 0.101E+03 -.332E+01   -.262E-01 -.285E+00 -.554E+00   0.188E-03 -.135E-02 -.422E-03
   -.280E-01 0.106E+03 0.190E+01   0.448E-01 -.107E+03 -.138E+01   -.143E-01 0.353E+00 -.533E+00   -.197E-03 0.252E-03 -.176E-03
   0.242E+00 -.103E+03 0.489E+01   -.208E+00 0.103E+03 -.542E+01   -.273E-01 -.327E+00 0.536E+00   -.499E-04 -.121E-02 0.329E-03
   0.380E-01 -.586E+02 0.342E+01   -.461E-01 0.586E+02 -.340E+01   0.767E-02 0.420E-01 0.232E-01   0.301E-04 -.139E-03 -.164E-03
   0.123E+00 0.713E+02 0.218E+01   -.119E+00 -.713E+02 -.220E+01   0.513E-02 -.437E-01 -.130E-01   -.169E-04 0.449E-03 -.163E-03
   -.194E-01 -.571E+02 0.343E+01   0.116E-01 0.570E+02 -.349E+01   0.822E-02 0.101E+00 0.207E-01   0.492E-04 0.185E-03 0.190E-03
   -.680E-02 0.721E+02 0.103E+01   -.809E-02 -.720E+02 -.977E+00   0.182E-01 -.879E-01 -.180E-01   0.686E-04 0.212E-03 -.858E-04
   0.604E-02 0.275E+02 -.793E+00   -.702E-02 -.275E+02 0.755E+00   0.404E-02 -.586E-01 0.676E-01   -.163E-04 0.161E-04 0.735E-04
   0.136E-01 -.142E+02 0.269E+00   -.144E-01 0.141E+02 -.229E+00   0.903E-03 0.550E-01 -.672E-01   0.936E-05 -.883E-04 -.673E-04
   -.508E-02 0.276E+02 -.141E+01   0.216E-02 -.276E+02 0.144E+01   0.457E-02 -.588E-01 -.639E-01   0.540E-04 -.772E-04 0.651E-04
   -.104E-01 -.144E+02 0.123E+01   0.911E-02 0.144E+02 -.125E+01   0.136E-02 0.624E-01 0.666E-01   0.261E-04 0.107E-03 -.603E-04
   0.494E+01 -.134E+03 -.579E+02   -.492E+01 0.133E+03 0.592E+02   -.174E-01 0.141E+01 -.130E+01   -.505E-04 0.176E-02 -.264E-03
   0.350E+01 0.150E+03 0.520E+02   -.348E+01 -.149E+03 -.533E+02   -.274E-01 -.138E+01 0.129E+01   -.408E-03 -.159E-02 0.225E-03
   0.365E+01 -.136E+03 0.381E+02   -.363E+01 0.135E+03 -.395E+02   -.349E-01 0.138E+01 0.131E+01   0.258E-03 0.169E-02 0.346E-03
   0.261E+01 0.151E+03 -.461E+02   -.260E+01 -.149E+03 0.474E+02   -.766E-02 -.138E+01 -.132E+01   0.421E-04 -.359E-03 0.771E-03
   0.431E+00 0.105E+03 -.940E-01   -.406E+00 -.105E+03 -.450E+00   -.256E-01 0.321E+00 0.561E+00   0.778E-04 0.107E-03 0.320E-03
   0.718E+00 -.892E+02 -.107E+01   -.695E+00 0.895E+02 0.163E+01   -.208E-01 -.332E+00 -.559E+00   0.133E-03 -.110E-04 -.104E-02
   0.314E+00 0.106E+03 -.592E+01   -.280E+00 -.106E+03 0.644E+01   -.346E-01 0.338E+00 -.540E+00   0.166E-03 0.852E-04 -.105E-04
   0.356E+00 -.902E+02 0.668E+01   -.326E+00 0.905E+02 -.717E+01   -.251E-01 -.320E+00 0.494E+00   -.120E-03 -.459E-03 -.210E-03
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 -----------------------------------------------------------------------------------------------
   0.466E+03 -.337E+00 -.148E+01   -.533E-12 0.334E-12 0.426E-13   -.465E+03 0.485E+00 0.159E+01   -.158E-01 -.690E-02 -.467E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002047     -0.004199      0.034345
      0.00000     12.39458      3.05075         0.000049      0.015276     -0.035310
      1.93346     10.46111      5.78509         0.001792     -0.012920     -0.038465
      1.93346     12.39458      1.68358         0.000046      0.016057      0.032565
      0.03502     18.25004      4.41330        -0.001455     -0.015975     -0.001587
      0.03810      4.60248      3.05616        -0.004446      0.013672     -0.004970
      1.96777     18.24883      5.80126        -0.007889     -0.002833     -0.018437
      1.97206      4.60519      1.67128        -0.010170      0.009622      0.016236
      0.01421      6.58438      4.40292        -0.006714     -0.012674      0.002133
     -0.00048     16.26935      3.06552         0.004579      0.008771     -0.003053
      1.94745      6.58625      5.79678        -0.011318      0.011006     -0.006601
      1.93299     16.26722      1.67169         0.003942      0.001167      0.003848
      0.00000     14.32804      4.41792        -0.001016     -0.007406      0.037659
      0.00000      8.52765      3.05075         0.009913      0.011260     -0.039089
      1.93346     14.32804      5.78509        -0.003442     -0.016243     -0.040415
      1.93346      8.52765      1.68358         0.002374      0.007477      0.029028
      0.00000     10.46111      9.88659         0.003633     -0.013794      0.032397
      0.00000     12.39458      8.51942         0.000025      0.015213     -0.031331
      1.93346     10.46111     11.25376         0.001618     -0.016991     -0.030028
      1.93346     12.39458      7.15225         0.000328      0.017162      0.035686
      0.02969     18.24815      9.87993         0.003650     -0.012935     -0.001618
      0.03983      4.60841      8.52803        -0.005189      0.004711     -0.010970
      1.96520     18.24423     11.26411        -0.005597     -0.002754     -0.003130
      1.97237      4.60787      7.14029         0.000363      0.002539      0.010330
      0.00393      6.58655      9.87280         0.004938     -0.001317      0.008198
     -0.00069     16.26971      8.53521         0.005396     -0.009467      0.000598
      1.93870      6.58628     11.26597        -0.004351      0.004947     -0.012069
      1.93255     16.26778      7.14117         0.005134     -0.003608      0.008608
      0.00000     14.32804      9.88659        -0.001161     -0.018929      0.042987
      0.00000      8.52765      8.51942        -0.002000      0.015863     -0.031754
      1.93346     14.32804     11.25376        -0.002053     -0.030209     -0.037187
      1.93346      8.52765      7.15225         0.008514      0.015792      0.033791
      0.00000     10.46111     15.35526         0.001190     -0.015310      0.043051
      0.00000     12.39458     13.98809         0.000743      0.016822     -0.036392
      1.93346     10.46111      0.31642         0.004022     -0.006991     -0.040368
      1.93346     12.39458     12.62092         0.000569      0.013386      0.038758
      0.03321     18.24430     15.34309         0.002307     -0.004573      0.026223
      0.03984      4.60511     13.99710        -0.001118      0.005126     -0.010938
      1.96673     18.24447      0.32524        -0.000707     -0.013268     -0.010525
      1.97264      4.60655     12.60832         0.000689      0.003693      0.012866
      0.00795      6.58462     15.34027        -0.002275      0.008467      0.016654
     -0.00080     16.26690     14.00161         0.000419     -0.009042     -0.017145
      1.94127      6.58491      0.32871        -0.001225      0.013741     -0.006334
      1.93231     16.26701     12.60776         0.007628     -0.012769      0.013461
      0.00000     14.32804     15.35526        -0.001791     -0.028025      0.053464
      0.00000      8.52765     13.98809         0.005394      0.013440     -0.039750
      1.93346     14.32804      0.31642        -0.001346     -0.014882     -0.046516
      1.93346      8.52765     12.62092         0.002882      0.008362      0.043594
      3.86693     10.46111      4.41792         0.002759     -0.001650      0.027226
      3.86693     12.39458      3.05075        -0.000246      0.013754     -0.028983
      5.80039     10.46111      5.78509         0.001104     -0.013702     -0.039933
      5.80039     12.39458      1.68358        -0.000330      0.016324      0.032538
      3.90194     18.24390      4.41283        -0.004966      0.005294     -0.016490
      3.90593      4.61267      3.05939        -0.007444     -0.000149     -0.005301
      5.83474     18.25099      5.80098         0.006598      0.006297     -0.005431
      5.83712      4.60480      1.67012         0.004598      0.017072      0.010207
      3.88140      6.58865      4.40500        -0.001244      0.009813     -0.002660
      3.86684     16.26661      3.06512         0.004617      0.004540     -0.005801
      5.81467      6.58519      5.79798         0.002201      0.014251     -0.016640
      5.80030     16.26810      1.67118         0.006578     -0.003539      0.004013
      3.86693     14.32804      4.41792        -0.000635     -0.022909      0.038386
      3.86693      8.52765      3.05075         0.009230      0.032687     -0.037114
      5.80039     14.32804      5.78509         0.000307     -0.009672     -0.039541
      5.80039      8.52765      1.68358         0.003200      0.015349      0.032849
      3.86693     10.46111      9.88659         0.002890     -0.013563      0.029508
      3.86693     12.39458      8.51942        -0.000004      0.013293     -0.027247
      5.80039     10.46111     11.25376         0.001543     -0.017580     -0.031434
      5.80039     12.39458      7.15225        -0.000096      0.017622      0.037208
      3.89837     18.24124      9.87748         0.001716      0.004564     -0.003397
      3.90825      4.61096      8.52569        -0.005735     -0.004651     -0.008700
      5.83085     18.24516     11.26586        -0.006995     -0.000708     -0.005066
      5.84135      4.60509      7.13906         0.006885      0.004867      0.002318
      3.87264      6.58693      9.87142        -0.001147      0.005408      0.017343
      3.86649     16.26609      8.53292         0.002449     -0.011879     -0.000086
      5.80496      6.58470     11.26863        -0.000664      0.015251     -0.020293
      5.80058     16.26866      7.14140         0.004925     -0.001339      0.001406
      3.86693     14.32804      9.88659        -0.000832     -0.033976      0.042923
      3.86693      8.52765      8.51942         0.002669      0.023630     -0.033293
      5.80039     14.32804     11.25376        -0.001951     -0.026013     -0.038368
      5.80039      8.52765      7.15225         0.010966      0.014891      0.033839
      3.86693     10.46111     15.35526         0.000791     -0.014725      0.041422
      3.86693     12.39458     13.98809         0.000122      0.016264     -0.034842
      5.80039     10.46111      0.31642         0.003451     -0.006594     -0.040134
      5.80039     12.39458     12.62092         0.000224      0.014079      0.040486
      3.90121     18.24277     15.34472         0.000982      0.007277      0.020620
      3.90525      4.60751     13.99702        -0.002940      0.003608     -0.014198
      5.83545     18.24642      0.32601        -0.008904     -0.008640      0.004002
      5.83982      4.60505     12.61061        -0.003678      0.005917      0.013180
      3.87505      6.58599     15.34026        -0.004681      0.009847      0.018345
      3.86579     16.26615     14.00221         0.005252     -0.004846     -0.021841
      5.80830      6.58656      0.32838        -0.001551     -0.003968     -0.004760
      5.79898     16.26733     12.60807         0.009706     -0.012704      0.018877
      3.86693     14.32804     15.35526        -0.002188     -0.034579      0.055700
      3.86693      8.52765     13.98809         0.004204      0.022866     -0.041506
      5.80039     14.32804      0.31642        -0.000159     -0.010376     -0.045520
      5.80039      8.52765     12.62092         0.001132      0.008197      0.046407
      7.41648     24.91378      8.59114         0.022293     -0.034208     -0.034797
      0.11902      3.29021      4.12289        -0.004364      0.015136      0.033287
      2.05279      3.29832      0.59855         0.015404     -0.001419     -0.014961
      0.12105      3.30454      9.60448         0.013908     -0.004064     -0.005180
      2.04905      3.30255      6.06491         0.009480      0.003089     -0.021572
      0.12105      3.30096     15.07415        -0.001132      0.002629      0.005533
      2.05514      3.30316     11.53162         0.000807     -0.002246     -0.013978
      3.98657      3.31505      4.14278         0.007998     -0.034488     -0.000001
      5.91654      3.29895      0.59622        -0.002638     -0.001140     -0.016634
      3.99186      3.31141      9.60691        -0.007911     -0.018271      0.006419
      5.92031      3.30004      6.06379        -0.007350      0.008717     -0.009849
      3.98257      3.30533     15.07583         0.014508     -0.004226      0.000704
      5.92031      3.30406     11.53157        -0.005467     -0.004455     -0.013437
      0.11924     19.55642      3.33961        -0.001333     -0.011110     -0.011342
      2.04809     19.55465      6.87543         0.010560     -0.007537      0.009110
      0.11125     19.55439      8.80640        -0.001833      0.009842     -0.011292
      2.05058     19.54450     12.34438         0.008152      0.005676     -0.001243
      0.11556     19.54814     14.26682         0.014975      0.006729     -0.000785
      2.04833     19.54864      1.40082         0.013947      0.000948      0.009328
      3.98494     19.54023      3.32641         0.003376      0.006142      0.017693
      5.91470     19.56007      6.87384        -0.008504     -0.026592     -0.001128
      3.98379     19.54118      8.79598         0.008645      0.009631      0.014383
      5.91195     19.55025     12.34108         0.004264      0.004632      0.002799
      3.98299     19.54565     14.26654         0.007170     -0.005725      0.004937
      5.91669     19.55021      1.40242         0.002368     -0.009001      0.003516
      7.09561      3.21127      4.77340         0.006885      0.005817      0.002817
      1.29716      3.22060     -0.05449        -0.010709      0.005583     -0.001840
      7.09557      3.22685     10.25261        -0.006132      0.000373      0.020581
      1.29509      3.22580      5.41032        -0.013314     -0.002488      0.003156
      7.09629      3.22202     15.72337        -0.003111      0.005056      0.003745
      1.29834      3.22756     10.87924        -0.002914     -0.002155     -0.000087
      3.22740      3.23638      4.79126        -0.012169     -0.001533      0.009402
      5.15922      3.22263     -0.05570         0.006228      0.004871      0.000702
      3.23283      3.23436     10.25626        -0.004180     -0.007169      0.006049
      5.15987      3.22391      5.41521         0.016002      0.012769     -0.001737
      3.22679      3.23171     15.72929        -0.011588     -0.005176      0.004771
      5.16286      3.23237     10.87869         0.007828     -0.002095      0.001592
      7.09572     19.63412      2.68965        -0.005184      0.000148     -0.014118
      1.29271     19.63419      7.52811        -0.010911     -0.001132     -0.000678
      7.09049     19.63249      8.15189         0.001924     -0.008402      0.002817
      1.29423     19.62125     12.99683        -0.015020      0.001740      0.004104
      7.09204     19.62709     13.61688        -0.018962     -0.001863     -0.020235
      1.29483     19.62358      2.05573        -0.021464      0.008317      0.008729
      3.22732     19.61519      2.67572        -0.012078      0.006584     -0.009076
      5.15905     19.62777      7.52936        -0.001868      0.001465     -0.001713
      3.22611     19.62222      8.14558        -0.015573      0.001180     -0.006877
      5.15697     19.62283     12.99635        -0.004767      0.002506      0.000882
      3.22665     19.61730     13.61348        -0.016310      0.010347     -0.014939
      5.16011     19.62067      2.05581        -0.000121      0.003871      0.003189
      6.95709     26.97754     10.46077        -0.014184      0.006952     -0.005849
      5.40975     26.30427     11.05141         0.018403     -0.007826     -0.016641
      6.91128     26.03852     11.97676        -0.003440      0.003783     -0.022677
      6.74466     23.63085     11.89477         0.000803     -0.003415     -0.019398
      5.22970     23.62709     10.95466         0.014573      0.004827     -0.019229
      6.68039     22.79647     10.32027        -0.015627     -0.001018     -0.009718
      6.60022     27.13116      7.03589        -0.018676     -0.003633      0.013957
      6.21627     26.32165      5.49439        -0.007536      0.011457      0.018944
      4.95341     26.49844      6.74193         0.024261     -0.017038      0.014085
      4.77301     23.81803      6.63916         0.012424      0.012877      0.015050
      6.05173     23.92316      5.40002        -0.008607     -0.010874      0.011200
      6.31928     22.95051      6.86885        -0.017478     -0.002107      0.014390
      0.53804     26.13669      8.55589         0.030255      0.012062     -0.002637
      0.36613     23.59114      8.45980         0.016300      0.003495     -0.001667
      6.78313     24.89622     10.20377         0.003904      0.009049      0.027054
      6.46481     25.03318      7.14635        -0.006128     -0.006454      0.028792
      6.49663     26.10755     10.95211        -0.023480      0.000581     -0.002491
      6.33364     23.68574     10.86783        -0.022030     -0.009014     -0.006545
      6.03379     26.30149      6.58657        -0.010233      0.024927     -0.008805
      5.86997     23.88146      6.49145         0.003044     -0.007594     -0.003280
 -----------------------------------------------------------------------------------
    total drift:                                0.025361      0.141291      0.105239


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7928897619 eV

  energy  without entropy=     -902.8830754344  energy(sigma->0) =     -902.82295165
 
 d Force = 0.1376298E-02[ 0.682E-03, 0.207E-02]  d Energy = 0.1321844E-02 0.545E-04
 d Force = 0.7753124E+01[ 0.776E+01, 0.774E+01]  d Ewald  = 0.7753132E+01-0.778E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001322  1 .order   -0.001376   -0.002071   -0.000682
  (g-gl).g = 0.356E-02      g.g   = 0.339E-02  gl.gl    = 0.372E-02
 g(Force)  = 0.339E-02   g(Stress)= 0.000E+00 ortho     = 0.947E-04
 gamma     =   0.95685
 trial     =   0.59519
 opt step  =   1.11828  (harmonic =   0.88716) maximal distance =0.01624066
 next E    =  -902.793152   (d E  =  -0.00158)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  145(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.7195323E-03  (-0.5074874E-01)
 number of electron     595.9999725 magnetization 
 augmentation part       -4.7261004 magnetization 

  free energy =  -0.902792162802E+03  energy without entropy=  -0.902881232671E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  145(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.9494386E-03  (-0.1096921E-02)
 number of electron     595.9999725 magnetization 
 augmentation part       -4.7223370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8511
  0.8511

  free energy =  -0.902793112241E+03  energy without entropy=  -0.902886064002E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  145(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.9311072E-05  (-0.6733239E-04)
 number of electron     595.9999725 magnetization 
 augmentation part       -4.7259230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8225
  1.2098  0.4352

  free energy =  -0.902793102930E+03  energy without entropy=  -0.902879284806E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  145(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1461284E-03  (-0.3199374E-04)
 number of electron     595.9999725 magnetization 
 augmentation part       -4.7235218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2076
  2.3182  0.9621  0.3425

  free energy =  -0.902792956801E+03  energy without entropy=  -0.902884622259E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  145(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.9564326E-05  (-0.1719915E-04)
 number of electron     595.9999725 magnetization 
 augmentation part       -4.7239662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1304
  2.3074  0.9368  0.9368  0.3407

  free energy =  -0.902792947237E+03  energy without entropy=  -0.902883106073E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  145(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.1323497E-05  (-0.3764797E-05)
 number of electron     595.9999725 magnetization 
 augmentation part       -4.7239662 magnetization 

  free energy =  -0.902792948561E+03  energy without entropy=  -0.902883140404E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6461       2 -87.6458       3 -87.6453       4 -87.6446       5 -88.0225
       6 -88.0203       7 -88.0212       8 -88.0194       9 -87.6326      10 -87.6302
      11 -87.6301      12 -87.6282      13 -87.6532      14 -87.6555      15 -87.6548
      16 -87.6549      17 -87.6440      18 -87.6444      19 -87.6432      20 -87.6446
      21 -88.0202      22 -88.0224      23 -88.0195      24 -88.0243      25 -87.6287
      26 -87.6285      27 -87.6292      28 -87.6293      29 -87.6522      30 -87.6530
      31 -87.6508      32 -87.6557      33 -87.6451      34 -87.6447      35 -87.6446
      36 -87.6434      37 -88.0187      38 -88.0229      39 -88.0187      40 -88.0203
      41 -87.6282      42 -87.6271      43 -87.6283      44 -87.6267      45 -87.6534
      46 -87.6534      47 -87.6535      48 -87.6528      49 -87.6431      50 -87.6436
      51 -87.6450      52 -87.6448      53 -88.0222      54 -88.0193      55 -88.0227
      56 -88.0194      57 -87.6264      58 -87.6273      59 -87.6284      60 -87.6273
      61 -87.6509      62 -87.6517      63 -87.6559      64 -87.6550      65 -87.6433
      66 -87.6429      67 -87.6442      68 -87.6449      69 -88.0192      70 -88.0210
      71 -88.0185      72 -88.0193      73 -87.6283      74 -87.6244      75 -87.6294
      76 -87.6312      77 -87.6500      78 -87.6525      79 -87.6519      80 -87.6543
      81 -87.6441      82 -87.6443      83 -87.6446      84 -87.6443      85 -88.0158
      86 -88.0194      87 -88.0157      88 -88.0198      89 -87.6262      90 -87.6263
      91 -87.6282      92 -87.6274      93 -87.6530      94 -87.6518      95 -87.6536
      96 -87.6531      97 -86.2232      98 -74.8279      99 -74.8279     100 -74.8295
     101 -74.8335     102 -74.8258     103 -74.8233     104 -74.8237     105 -74.8203
     106 -74.8267     107 -74.8119     108 -74.8197     109 -74.8173     110 -74.8251
     111 -74.8256     112 -74.8207     113 -74.8197     114 -74.8300     115 -74.8267
     116 -74.8180     117 -74.8183     118 -74.8183     119 -74.8172     120 -74.8186
     121 -74.8040     122 -38.2341     123 -38.2311     124 -38.2373     125 -38.2362
     126 -38.2262     127 -38.2176     128 -38.2228     129 -38.2167     130 -38.2231
     131 -38.1974     132 -38.2158     133 -38.2056     134 -38.2360     135 -38.2244
     136 -38.2172     137 -38.2163     138 -38.2350     139 -38.2339     140 -38.2162
     141 -38.1926     142 -38.2051     143 -38.2038     144 -38.2114     145 -38.1947
     146 -34.9946     147 -34.6790     148 -34.7594     149 -34.7570     150 -34.6709
     151 -34.9754     152 -34.9712     153 -34.7471     154 -34.6568     155 -34.6586
     156 -34.7487     157 -34.9624     158 -33.4632     159 -33.4427     160 -66.0477
     161 -66.0428     162 -52.1220     163 -52.1122     164 -52.1100     165 -52.1023
 
 
 
 E-fermi :   2.2559     XC(G=0):  -6.8048     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5039      2.00000
      2     -19.5017      2.00000
      3     -19.4759      2.00000
      4     -19.4736      2.00000
      5     -19.4706      2.00000
      6     -19.4680      2.00000
      7     -19.0283      2.00000
      8     -19.0244      2.00000
      9     -19.0224      2.00000
     10     -19.0207      2.00000
     11     -19.0181      2.00000
     12     -19.0172      2.00000
     13     -19.0165      2.00000
     14     -19.0153      2.00000
     15     -19.0135      2.00000
     16     -19.0135      2.00000
     17     -19.0120      2.00000
     18     -19.0114      2.00000
     19     -18.6148      2.00000
     20     -18.6135      2.00000
     21     -18.6098      2.00000
     22     -18.6064      2.00000
     23     -18.5733      2.00000
     24     -18.5671      2.00000
     25     -15.4391      2.00000
     26     -15.2115      2.00000
     27     -10.5223      2.00000
     28     -10.4642      2.00000
     29     -10.2388      2.00000
     30      -9.9045      2.00000
     31      -9.7694      2.00000
     32      -9.7688      2.00000
     33      -9.4554      2.00000
     34      -9.4544      2.00000
     35      -9.4412      2.00000
     36      -9.0374      2.00000
     37      -9.0362      2.00000
     38      -8.9272      2.00000
     39      -8.7463      2.00000
     40      -8.6193      2.00000
     41      -8.6178      2.00000
     42      -8.3987      2.00000
     43      -8.3985      2.00000
     44      -8.3551      2.00000
     45      -8.2855      2.00000
     46      -8.2831      2.00000
     47      -8.2622      2.00000
     48      -8.2613      2.00000
     49      -8.1240      2.00000
     50      -8.1221      2.00000
     51      -8.1213      2.00000
     52      -8.1209      2.00000
     53      -8.1120      2.00000
     54      -8.1102      2.00000
     55      -8.1096      2.00000
     56      -8.0433      2.00000
     57      -8.0402      2.00000
     58      -8.0264      2.00000
     59      -8.0235      2.00000
     60      -8.0230      2.00000
     61      -8.0223      2.00000
     62      -8.0212      2.00000
     63      -8.0194      2.00000
     64      -7.8154      2.00000
     65      -7.8135      2.00000
     66      -7.8128      2.00000
     67      -7.8116      2.00000
     68      -7.7901      2.00000
     69      -7.7866      2.00000
     70      -7.6846      2.00000
     71      -7.4357      2.00000
     72      -7.4332      2.00000
     73      -7.3975      2.00000
     74      -7.3967      2.00000
     75      -7.3961      2.00000
     76      -7.3954      2.00000
     77      -7.2013      2.00000
     78      -7.1989      2.00000
     79      -7.1903      2.00000
     80      -7.1874      2.00000
     81      -6.9997      2.00000
     82      -6.9923      2.00000
     83      -6.9768      2.00000
     84      -6.8807      2.00000
     85      -6.8796      2.00000
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    283       0.1020      2.00000
    284       0.1026      2.00000
    285       0.1034      2.00000
    286       0.1044      2.00000
    287       0.4287      2.00000
    288       0.4293      2.00000
    289       0.4300      2.00000
    290       0.4302      2.00000
    291       0.6005      2.00000
    292       0.6009      2.00000
    293       0.6013      2.00000
    294       0.6020      2.00000
    295       0.6465      2.00000
    296       0.6488      2.00000
    297       1.5563      2.00001
    298       2.0928      1.98777
    299       2.5004     -0.07091
    300       2.5017     -0.07091
    301       2.7649     -0.00189
    302       2.7657     -0.00186
    303       3.0174     -0.00000
    304       3.0179     -0.00000
    305       3.3121     -0.00000
    306       3.3154     -0.00000
    307       3.3227     -0.00000
    308       3.3234     -0.00000
    309       3.3239     -0.00000
    310       3.3243     -0.00000
    311       3.4218     -0.00000
    312       3.4225     -0.00000
    313       3.4231     -0.00000
    314       3.4235     -0.00000
    315       3.6428     -0.00000
    316       3.6449     -0.00000
    317       3.6641     -0.00000
    318       3.6656     -0.00000
    319       3.6657     -0.00000
    320       3.6670     -0.00000
    321       3.6930     -0.00000
    322       3.6942     -0.00000
    323       3.6961     -0.00000
    324       3.7012     -0.00000
    325       3.7790     -0.00000
    326       3.7811     -0.00000
    327       3.7824     -0.00000
    328       3.7842     -0.00000
    329       4.0682     -0.00000
    330       4.0692     -0.00000
    331       4.0702     -0.00000
    332       4.0718     -0.00000
    333       4.1150     -0.00000
    334       4.1159     -0.00000
    335       4.2107     -0.00000
    336       4.2113     -0.00000
    337       4.2232     -0.00000
    338       4.2238     -0.00000
    339       4.4009     -0.00000
    340       4.4012     -0.00000
    341       4.4019     -0.00000
    342       4.4027     -0.00000
    343       4.4956     -0.00000
    344       4.4962     -0.00000
    345       4.4964     -0.00000
    346       4.4969     -0.00000
    347       4.4985     -0.00000
    348       4.5007     -0.00000
    349       4.5499     -0.00000
    350       4.5507     -0.00000
    351       4.5518     -0.00000
    352       4.5519     -0.00000
    353       4.5897     -0.00000
    354       4.5949     -0.00000
    355       4.8273     -0.00000
    356       4.8285     -0.00000
    357       4.8301     -0.00000
    358       4.8314     -0.00000
    359       4.9573     -0.00000
    360       4.9579     -0.00000
    361       4.9970     -0.00000
    362       4.9974     -0.00000
    363       4.9978     -0.00000
    364       4.9983     -0.00000
    365       5.0023     -0.00000
    366       5.0039     -0.00000
    367       5.1277     -0.00000
    368       5.1303     -0.00000
    369       5.1323     -0.00000
    370       5.1338     -0.00000
    371       5.1477     -0.00000
    372       5.1528     -0.00000
    373       5.3172     -0.00000
    374       5.3206     -0.00000
    375       5.3629     -0.00000
    376       5.3636     -0.00000
    377       5.3641     -0.00000
    378       5.3650     -0.00000
    379       5.4185     -0.00000
    380       5.4191     -0.00000
    381       5.4202     -0.00000
    382       5.4210     -0.00000
    383       5.6530     -0.00000
    384       5.6541     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.863  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
 -0.000  -0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23579.77882-33605.49382 23913.47968    51.98519   -55.00739    99.64989
  Hartree 30441.87779-24452.88885 29689.82376    32.23606   -49.64132    71.45997
  E(xc)   -2173.70593 -2176.98199 -2170.74756     0.06952    -0.00302     0.06494
  Local  -61445.01641 50552.13172-60942.25667   -81.52673   104.53294  -169.16701
  n-local  2965.08423  2971.77147  2981.33528     0.55587     0.18462     0.67893
  augment  -398.30107  -385.43257  -397.54941    -0.13159     0.01854    -0.07735
  Kinetic  6762.02263  6812.67965  6612.75722    -3.00897    -0.34290    -2.63388
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.9089377    -21.8633786    -50.8066966      0.1793483     -0.2585330     -0.0245129
  in kB       -2.6210061     -9.6978596    -22.5361423      0.0795529     -0.1146766     -0.0108731
  external PRESSURE =     -11.6183360 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.110E-02 0.276E+02 0.172E+01   0.130E-03 -.276E+02 -.174E+01   0.309E-02 -.503E-01 0.616E-01   -.816E-05 0.144E-03 -.107E-03
   -.566E-02 -.161E+02 0.172E+01   0.578E-02 0.160E+02 -.169E+01   0.204E-03 0.578E-01 -.633E-01   0.129E-04 0.931E-04 -.520E-04
   0.233E-01 0.275E+02 0.161E+01   -.231E-01 -.275E+02 -.158E+01   0.170E-02 -.574E-01 -.695E-01   0.143E-04 0.484E-04 -.546E-04
   0.129E-01 -.164E+02 0.819E+00   -.130E-01 0.164E+02 -.854E+00   0.209E-03 0.575E-01 0.690E-01   0.589E-05 0.113E-03 -.787E-05
   0.161E+01 -.148E+03 -.353E+02   -.159E+01 0.146E+03 0.367E+02   -.249E-01 0.132E+01 -.137E+01   -.241E-03 0.890E-03 0.492E-03
   0.248E+01 0.163E+03 0.581E+02   -.245E+01 -.161E+03 -.594E+02   -.317E-01 -.128E+01 0.139E+01   0.348E-03 -.243E-02 -.265E-03
   0.197E+01 -.142E+03 0.651E+02   -.199E+01 0.140E+03 -.665E+02   0.182E-01 0.138E+01 0.131E+01   0.294E-03 0.212E-02 0.166E-02
   0.231E+01 0.166E+03 -.471E+02   -.236E+01 -.165E+03 0.485E+02   0.444E-01 -.137E+01 -.134E+01   -.537E-03 -.199E-02 0.127E-03
   0.886E-01 0.109E+03 0.659E+01   -.817E-01 -.109E+03 -.708E+01   -.153E-01 0.279E+00 0.489E+00   -.471E-04 -.309E-03 -.138E-03
   0.180E+00 -.101E+03 0.373E+01   -.155E+00 0.101E+03 -.323E+01   -.209E-01 -.259E+00 -.497E+00   -.179E-03 -.761E-03 -.115E-03
   0.369E+00 0.107E+03 0.189E+01   -.348E+00 -.107E+03 -.137E+01   -.297E-01 0.340E+00 -.523E+00   0.291E-03 -.341E-03 0.112E-03
   0.414E+00 -.103E+03 0.481E+01   -.390E+00 0.103E+03 -.534E+01   -.207E-01 -.302E+00 0.531E+00   0.113E-03 -.842E-03 0.146E-03
   -.396E-01 -.587E+02 0.353E+01   0.310E-01 0.586E+02 -.348E+01   0.828E-02 0.712E-01 -.520E-02   -.486E-05 0.745E-04 0.664E-04
   0.106E+00 0.715E+02 0.201E+01   -.987E-01 -.714E+02 -.208E+01   0.328E-02 -.867E-01 0.245E-01   0.855E-04 0.677E-04 -.357E-03
   0.107E-01 -.572E+02 0.345E+01   -.247E-01 0.571E+02 -.350E+01   0.105E-01 0.814E-01 0.661E-02   -.162E-04 0.270E-03 0.983E-04
   0.636E-01 0.721E+02 0.106E+01   -.836E-01 -.720E+02 -.101E+01   0.224E-01 -.942E-01 -.252E-01   -.117E-03 -.703E-04 -.143E-03
   -.441E-02 0.275E+02 -.783E+00   0.561E-02 -.275E+02 0.751E+00   0.271E-02 -.554E-01 0.653E-01   0.107E-05 -.976E-04 -.184E-04
   -.154E-01 -.142E+02 0.260E+00   0.147E-01 0.141E+02 -.227E+00   0.924E-03 0.607E-01 -.632E-01   -.108E-04 -.159E-04 -.158E-04
   0.397E-03 0.276E+02 -.141E+01   -.345E-02 -.276E+02 0.145E+01   0.476E-02 -.573E-01 -.663E-01   -.574E-04 -.142E-03 0.775E-04
   0.112E-01 -.144E+02 0.121E+01   -.108E-01 0.144E+02 -.124E+01   0.273E-03 0.603E-01 0.674E-01   -.169E-04 0.175E-03 -.827E-04
   0.417E+00 -.131E+03 -.575E+02   -.412E+00 0.130E+03 0.588E+02   -.527E-02 0.133E+01 -.133E+01   0.245E-03 0.166E-02 0.553E-03
   0.184E+01 0.149E+03 0.518E+02   -.185E+01 -.148E+03 -.531E+02   0.106E-01 -.136E+01 0.133E+01   0.117E-03 -.222E-02 0.549E-03
   0.175E+01 -.140E+03 0.393E+02   -.175E+01 0.138E+03 -.406E+02   0.163E-02 0.137E+01 0.129E+01   -.391E-03 0.234E-02 0.969E-04
   0.225E+01 0.152E+03 -.463E+02   -.225E+01 -.150E+03 0.477E+02   -.476E-02 -.140E+01 -.131E+01   0.224E-03 -.189E-02 -.152E-03
   0.181E+00 0.105E+03 0.137E-01   -.149E+00 -.105E+03 -.530E+00   -.279E-01 0.308E+00 0.519E+00   -.131E-03 -.160E-03 0.371E-03
   -.151E+00 -.892E+02 -.121E+01   0.167E+00 0.895E+02 0.173E+01   -.103E-01 -.307E+00 -.512E+00   -.505E-04 0.180E-03 -.507E-03
   0.262E+00 0.106E+03 -.582E+01   -.242E+00 -.107E+03 0.634E+01   -.231E-01 0.322E+00 -.527E+00   -.151E-03 -.101E-03 -.688E-04
   0.350E+00 -.909E+02 0.647E+01   -.311E+00 0.912E+02 -.698E+01   -.353E-01 -.322E+00 0.527E+00   0.156E-03 -.640E-04 -.101E-03
   -.768E-01 -.553E+02 -.152E+01   0.685E-01 0.552E+02 0.157E+01   0.768E-02 0.670E-01 -.432E-02   0.544E-05 -.173E-03 -.330E-04
   -.308E-01 0.689E+02 0.244E+00   0.474E-02 -.688E+02 -.288E+00   0.240E-01 -.735E-01 0.141E-01   -.567E-04 0.936E-04 0.524E-04
   -.283E-01 -.564E+02 -.278E+01   0.151E-01 0.563E+02 0.275E+01   0.113E-01 0.487E-01 -.515E-02   -.101E-03 -.104E-03 0.149E-03
   0.153E+00 0.692E+02 0.128E+01   -.146E+00 -.691E+02 -.123E+01   -.520E-04 -.850E-01 -.169E-01   -.295E-04 -.502E-04 0.188E-04
   -.793E-02 0.279E+02 -.103E+01   0.464E-02 -.278E+02 0.100E+01   0.455E-02 -.604E-01 0.751E-01   0.153E-04 0.325E-04 0.242E-04
   -.627E-02 -.157E+02 -.189E+01   0.629E-02 0.157E+02 0.192E+01   0.963E-03 0.610E-01 -.671E-01   0.107E-04 -.154E-04 0.137E-03
   0.124E-01 0.279E+02 -.106E+00   -.103E-01 -.278E+02 0.139E+00   0.239E-02 -.511E-01 -.729E-01   -.203E-04 -.311E-04 0.973E-04
   -.108E-02 -.152E+02 -.212E+01   0.263E-03 0.151E+02 0.208E+01   0.167E-02 0.536E-01 0.788E-01   -.433E-04 -.658E-04 0.252E-04
   0.219E+01 -.159E+03 -.605E+02   -.219E+01 0.157E+03 0.618E+02   -.610E-02 0.138E+01 -.129E+01   -.109E-03 0.103E-02 -.822E-03
   0.233E+01 0.163E+03 0.432E+02   -.233E+01 -.161E+03 -.445E+02   -.493E-02 -.138E+01 0.134E+01   -.413E-03 -.945E-04 -.951E-03
   0.263E+01 -.162E+03 0.500E+02   -.261E+01 0.160E+03 -.513E+02   -.159E-01 0.135E+01 0.130E+01   0.715E-04 0.170E-02 0.270E-03
   0.249E+01 0.159E+03 -.604E+02   -.247E+01 -.157E+03 0.617E+02   -.175E-01 -.136E+01 -.131E+01   -.422E-04 -.175E-02 -.863E-03
   0.214E+00 0.112E+03 -.340E+00   -.191E+00 -.112E+03 -.167E+00   -.244E-01 0.321E+00 0.526E+00   -.792E-04 -.154E-03 0.152E-04
   0.201E+00 -.991E+02 -.865E+01   -.171E+00 0.994E+02 0.919E+01   -.293E-01 -.326E+00 -.559E+00   -.162E-04 0.102E-03 -.379E-04
   0.297E+00 0.112E+03 -.227E+01   -.277E+00 -.113E+03 0.277E+01   -.203E-01 0.345E+00 -.521E+00   0.146E-04 -.190E-04 0.436E-03
   0.219E+00 -.957E+02 -.522E+01   -.194E+00 0.960E+02 0.467E+01   -.179E-01 -.320E+00 0.557E+00   -.660E-04 0.823E-04 0.238E-03
   -.277E-01 -.608E+02 -.234E+01   0.155E-01 0.607E+02 0.238E+01   0.106E-01 0.510E-01 0.197E-01   0.129E-04 0.261E-04 0.910E-04
   0.410E-01 0.714E+02 -.212E+01   -.428E-01 -.713E+02 0.207E+01   0.787E-02 -.756E-01 0.135E-01   0.433E-04 0.153E-03 -.196E-03
   0.182E-01 -.615E+02 -.301E+00   -.260E-01 0.614E+02 0.266E+00   0.626E-02 0.705E-01 -.133E-01   -.338E-05 0.120E-05 0.249E-03
   0.309E-01 0.706E+02 -.247E+01   -.416E-01 -.705E+02 0.252E+01   0.135E-01 -.921E-01 -.620E-02   -.960E-04 0.604E-04 -.924E-04
   0.737E-02 0.276E+02 0.170E+01   -.615E-02 -.275E+02 -.175E+01   0.177E-02 -.430E-01 0.705E-01   0.193E-04 0.624E-04 -.108E-03
   0.544E-02 -.161E+02 0.173E+01   -.629E-02 0.160E+02 -.169E+01   0.847E-03 0.587E-01 -.702E-01   0.210E-05 0.173E-03 -.383E-04
   -.205E-01 0.275E+02 0.162E+01   0.175E-01 -.275E+02 -.159E+01   0.418E-02 -.551E-01 -.701E-01   -.901E-05 0.326E-05 -.312E-04
   -.139E-01 -.164E+02 0.821E+00   0.126E-01 0.164E+02 -.856E+00   0.113E-02 0.593E-01 0.688E-01   0.495E-05 0.139E-03 0.278E-05
   0.382E+01 -.149E+03 -.365E+02   -.379E+01 0.147E+03 0.378E+02   -.390E-01 0.139E+01 -.133E+01   0.312E-04 0.649E-03 0.835E-03
   0.285E+01 0.163E+03 0.594E+02   -.283E+01 -.162E+03 -.607E+02   -.317E-01 -.136E+01 0.128E+01   -.240E-03 -.219E-02 0.579E-03
   0.300E+01 -.139E+03 0.656E+02   -.297E+01 0.137E+03 -.669E+02   -.202E-01 0.142E+01 0.137E+01   -.116E-03 -.818E-03 -.611E-03
   0.259E+01 0.166E+03 -.470E+02   -.257E+01 -.165E+03 0.483E+02   -.199E-01 -.136E+01 -.134E+01   0.554E-03 -.174E-02 -.605E-04
   0.222E+00 0.108E+03 0.636E+01   -.206E+00 -.109E+03 -.691E+01   -.169E-01 0.325E+00 0.531E+00   0.763E-04 -.330E-03 0.554E-03
   0.486E+00 -.100E+03 0.385E+01   -.455E+00 0.101E+03 -.331E+01   -.260E-01 -.262E+00 -.540E+00   0.188E-03 -.102E-02 -.363E-03
   -.673E-01 0.106E+03 0.189E+01   0.805E-01 -.107E+03 -.138E+01   -.116E-01 0.344E+00 -.527E+00   -.203E-03 -.101E-04 -.920E-04
   0.220E+00 -.103E+03 0.491E+01   -.189E+00 0.103E+03 -.544E+01   -.287E-01 -.309E+00 0.526E+00   -.622E-04 -.909E-03 0.298E-03
   0.406E-01 -.586E+02 0.340E+01   -.491E-01 0.586E+02 -.339E+01   0.791E-02 0.388E-01 0.284E-01   0.440E-04 0.457E-04 -.140E-03
   0.123E+00 0.714E+02 0.218E+01   -.118E+00 -.713E+02 -.220E+01   0.504E-02 -.505E-01 -.102E-01   -.251E-04 0.333E-03 -.138E-03
   -.172E-01 -.571E+02 0.345E+01   0.109E-01 0.570E+02 -.351E+01   0.752E-02 0.964E-01 0.162E-01   0.409E-04 0.374E-03 0.161E-03
   -.332E-02 0.721E+02 0.103E+01   -.110E-01 -.720E+02 -.976E+00   0.179E-01 -.872E-01 -.171E-01   0.900E-04 0.132E-03 -.662E-04
   0.594E-02 0.275E+02 -.793E+00   -.719E-02 -.275E+02 0.756E+00   0.428E-02 -.596E-01 0.671E-01   -.884E-05 -.318E-04 0.385E-04
   0.138E-01 -.142E+02 0.262E+00   -.146E-01 0.141E+02 -.221E+00   0.998E-03 0.547E-01 -.674E-01   0.150E-04 -.811E-05 -.802E-04
   -.393E-02 0.276E+02 -.141E+01   0.147E-02 -.276E+02 0.145E+01   0.422E-02 -.588E-01 -.639E-01   0.550E-04 -.131E-03 0.529E-04
   -.114E-01 -.144E+02 0.122E+01   0.101E-01 0.144E+02 -.125E+01   0.132E-02 0.623E-01 0.661E-01   0.258E-04 0.186E-03 -.885E-04
   0.490E+01 -.134E+03 -.579E+02   -.489E+01 0.133E+03 0.592E+02   -.244E-01 0.140E+01 -.130E+01   -.624E-04 0.203E-02 -.320E-03
   0.341E+01 0.150E+03 0.521E+02   -.339E+01 -.149E+03 -.534E+02   -.232E-01 -.137E+01 0.129E+01   -.398E-03 -.176E-02 0.109E-03
   0.367E+01 -.136E+03 0.381E+02   -.363E+01 0.134E+03 -.394E+02   -.324E-01 0.137E+01 0.131E+01   0.267E-03 0.179E-02 0.226E-03
   0.259E+01 0.150E+03 -.461E+02   -.257E+01 -.149E+03 0.474E+02   -.182E-01 -.137E+01 -.133E+01   0.120E-04 -.628E-03 0.831E-03
   0.435E+00 0.105E+03 -.698E-01   -.410E+00 -.105E+03 -.471E+00   -.263E-01 0.316E+00 0.555E+00   0.826E-04 -.176E-03 0.323E-03
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 -----------------------------------------------------------------------------------------------
   0.466E+03 -.191E+00 -.156E+01   0.924E-13 0.117E-11 -.995E-13   -.466E+03 0.339E+00 0.168E+01   -.127E-01 -.807E-02 -.986E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.001947     -0.004525      0.034585
      0.00000     12.39458      3.05075         0.000173      0.015219     -0.035360
      1.93346     10.46111      5.78509         0.001746     -0.012952     -0.038959
      1.93346     12.39458      1.68358        -0.000124      0.016091      0.032634
      0.03504     18.25106      4.41408         0.000285     -0.023367     -0.009074
      0.03800      4.60143      3.05447         0.001003      0.024973      0.002681
      1.96836     18.24915      5.80152        -0.007475     -0.011651     -0.032717
      1.97327      4.60483      1.67208        -0.012510      0.015238      0.013641
      0.01452      6.58345      4.40220        -0.008619     -0.009846      0.000232
      0.00010     16.26949      3.06573         0.004276      0.012834      0.002220
      1.94706      6.58616      5.79720        -0.008534      0.009158     -0.009369
      1.93313     16.26673      1.67156         0.003168      0.011313      0.000074
      0.00000     14.32804      4.41792        -0.000511     -0.007106      0.037766
      0.00000      8.52765      3.05075         0.010450      0.008863     -0.037787
      1.93346     14.32804      5.78509        -0.003720     -0.020745     -0.043898
      1.93346      8.52765      1.68358         0.002120      0.010196      0.031253
      0.00000     10.46111      9.88659         0.003736     -0.013930      0.032269
      0.00000     12.39458      8.51942        -0.000016      0.015369     -0.031157
      1.93346     10.46111     11.25376         0.001481     -0.017014     -0.030042
      1.93346     12.39458      7.15225         0.000535      0.017019      0.036167
      0.03001     18.24885      9.88080        -0.000313     -0.024160     -0.004363
      0.03997      4.60768      8.52786         0.002132      0.011806     -0.009212
      1.96571     18.24481     11.26381        -0.003680     -0.010322     -0.003260
      1.97302      4.60747      7.14031        -0.002486      0.008132      0.018269
      0.00376      6.58642      9.87290         0.004324     -0.003439      0.002055
     -0.00029     16.27019      8.53489         0.005684     -0.009073      0.010837
      1.93836      6.58650     11.26596        -0.003604     -0.002100     -0.009486
      1.93274     16.26722      7.14073         0.004095      0.006690      0.010630
      0.00000     14.32804      9.88659        -0.000873     -0.015670      0.040256
      0.00000      8.52765      8.51942        -0.002250      0.015576     -0.030761
      1.93346     14.32804     11.25376        -0.002137     -0.031071     -0.038326
      1.93346      8.52765      7.15225         0.007280      0.016695      0.035152
      0.00000     10.46111     15.35526         0.001110     -0.015412      0.043002
      0.00000     12.39458     13.98809         0.000823      0.016889     -0.036472
      1.93346     10.46111      0.31642         0.004309     -0.007142     -0.040470
      1.93346     12.39458     12.62092         0.000638      0.013497      0.038754
      0.03324     18.24467     15.34270        -0.000269     -0.014586      0.038078
      0.03986      4.60471     13.99663         0.001231      0.006679     -0.006750
      1.96673     18.24529      0.32520         0.002117     -0.026977     -0.019610
      1.97289      4.60599     12.60844         0.002000      0.012304      0.013614
      0.00815      6.58424     15.34013        -0.001773      0.009610      0.018864
     -0.00075     16.26660     14.00183         0.000832     -0.003554     -0.019854
      1.94118      6.58492      0.32957         0.000436      0.008371     -0.014595
      1.93222     16.26693     12.60760         0.006682     -0.008089      0.012645
      0.00000     14.32804     15.35526        -0.001803     -0.031026      0.054737
      0.00000      8.52765     13.98809         0.005941      0.012041     -0.038461
      1.93346     14.32804      0.31642        -0.001753     -0.017645     -0.048575
      1.93346      8.52765     12.62092         0.002611      0.009942      0.044038
      3.86693     10.46111      4.41792         0.002837     -0.001574      0.026934
      3.86693     12.39458      3.05075        -0.000165      0.013375     -0.028625
      5.80039     10.46111      5.78509         0.001045     -0.013677     -0.040045
      5.80039     12.39458      1.68358        -0.000326      0.016109      0.032399
      3.90255     18.24427      4.41192        -0.013195      0.001710     -0.017436
      3.90674      4.61226      3.06073        -0.008019      0.010231     -0.011651
      5.83445     18.25040      5.80109         0.011335      0.018989     -0.002320
      5.83710      4.60461      1.66994        -0.000288      0.017875      0.007382
      3.88158      6.58907      4.40631        -0.001958      0.004229     -0.011072
      3.86710     16.26550      3.06421         0.005545      0.019257      0.002156
      5.81538      6.58534      5.79799         0.001294      0.010014     -0.014632
      5.80118     16.26728      1.67156         0.002186      0.007591     -0.001521
      3.86693     14.32804      4.41792        -0.000677     -0.024904      0.039888
      3.86693      8.52765      3.05075         0.009457      0.030502     -0.035033
      5.80039     14.32804      5.78509         0.001113     -0.013243     -0.041906
      5.80039      8.52765      1.68358         0.003408      0.015534      0.033534
      3.86693     10.46111      9.88659         0.002853     -0.013431      0.029370
      3.86693     12.39458      8.51942         0.000043      0.013279     -0.027161
      5.80039     10.46111     11.25376         0.001648     -0.017507     -0.031468
      5.80039     12.39458      7.15225        -0.000109      0.017338      0.037222
      3.89902     18.24214      9.87689        -0.006550     -0.004519     -0.003004
      3.90866      4.61024      8.52587        -0.004439      0.000775     -0.009133
      5.83051     18.24530     11.26615        -0.000401     -0.003312     -0.008238
      5.84207      4.60463      7.13894         0.000261      0.002854      0.000608
      3.87246      6.58688      9.87161        -0.001109      0.003348      0.013479
      3.86662     16.26625      8.53204         0.003351     -0.014812      0.009704
      5.80496      6.58503     11.26843        -0.002788      0.011263     -0.018083
      5.80107     16.26792      7.14149         0.001927      0.006679      0.000059
      3.86693     14.32804      9.88659        -0.000740     -0.029907      0.040477
      3.86693      8.52765      8.51942         0.002590      0.021664     -0.033220
      5.80039     14.32804     11.25376        -0.001736     -0.026055     -0.039119
      5.80039      8.52765      7.15225         0.012605      0.015570      0.034656
      3.86693     10.46111     15.35526         0.000762     -0.014709      0.041391
      3.86693     12.39458     13.98809         0.000283      0.016143     -0.034833
      5.80039     10.46111      0.31642         0.003326     -0.006643     -0.040067
      5.80039     12.39458     12.62092         0.000207      0.014099      0.040428
      3.90174     18.24329     15.34450        -0.005359      0.002557      0.025755
      3.90581      4.60677     13.99695        -0.008450      0.010036     -0.013840
      5.83555     18.24677      0.32649        -0.005128     -0.009704      0.005460
      5.84008      4.60505     12.61025        -0.005637      0.005163      0.011396
      3.87458      6.58563     15.34010        -0.002266      0.010271      0.022279
      3.86518     16.26596     14.00229         0.013169      0.000048     -0.023111
      5.80823      6.58670      0.32840        -0.002940     -0.007029     -0.008882
      5.79912     16.26715     12.60821         0.004017     -0.011178      0.020193
      3.86693     14.32804     15.35526        -0.002918     -0.035075      0.056999
      3.86693      8.52765     13.98809         0.003814      0.020762     -0.040903
      5.80039     14.32804      0.31642         0.001338     -0.012753     -0.047520
      5.80039      8.52765     12.62092         0.001236      0.009077      0.047208
      7.41978     24.91395      8.58993         0.046947     -0.069287     -0.003081
      0.11905      3.28925      4.12068        -0.002074      0.007963      0.042544
      2.05279      3.29805      0.59942         0.034408     -0.003270     -0.007417
      0.12110      3.30423      9.60473         0.035086     -0.002602     -0.023623
      2.04916      3.30221      6.06525         0.005597     -0.001916     -0.033467
      0.12040      3.30083     15.07388         0.006681      0.002601      0.001409
      2.05521      3.30283     11.53175         0.004944     -0.002769     -0.011166
      3.98617      3.31431      4.14309         0.010454     -0.038288      0.005785
      5.91597      3.29850      0.59638         0.014026      0.001172     -0.004509
      3.99125      3.31073      9.60708         0.003521     -0.016031     -0.003395
      5.92035      3.29927      6.06388        -0.014313      0.011360     -0.017532
      3.98231      3.30492     15.07590         0.019724     -0.006867     -0.000381
      5.91990      3.30355     11.53186         0.002287     -0.002320     -0.007887
      0.11875     19.55739      3.34008         0.010650     -0.016719     -0.000016
      2.04871     19.55518      6.87496         0.008909     -0.005239      0.017655
      0.11140     19.55463      8.80723        -0.002599      0.016026     -0.018802
      2.05047     19.54523     12.34374         0.013425      0.004146     -0.002405
      0.11508     19.54805     14.26662         0.028220      0.010908      0.003425
      2.04812     19.54915      1.40070         0.018710      0.001513      0.008028
      3.98429     19.54155      3.32594         0.003888     -0.007373      0.023227
      5.91426     19.56067      6.87323        -0.021434     -0.036278      0.006562
      3.98356     19.54180      8.79529         0.008176      0.010841      0.011678
      5.91153     19.55052     12.34091         0.007219      0.005659      0.002373
      3.98282     19.54628     14.26646         0.013526     -0.008174      0.008843
      5.91626     19.55099      1.40261         0.000742     -0.015638      0.001478
      7.09598      3.20943      4.77121         0.004671      0.007010      0.003915
      1.29756      3.22040     -0.05307        -0.026176      0.003885     -0.014316
      7.09603      3.22649     10.25199        -0.028388     -0.002969      0.038793
      1.29551      3.22552      5.41026        -0.011244     -0.002469      0.006842
      7.09589      3.22214     15.72300        -0.008029      0.003862      0.008478
      1.29833      3.22753     10.87980        -0.008010     -0.004501     -0.005737
      3.22693      3.23668      4.79161        -0.011877     -0.004516      0.011460
      5.15963      3.22218     -0.05577        -0.010373      0.003519     -0.010305
      3.23238      3.23453     10.25614        -0.013551     -0.009966      0.015079
      5.15940      3.22328      5.41541         0.025826      0.013449      0.005755
      3.22705      3.23141     15.72977        -0.015166     -0.004642      0.005250
      5.16247      3.23138     10.87945         0.002393     -0.002213     -0.003684
      7.09542     19.63479      2.69052        -0.015809      0.002208     -0.023089
      1.29337     19.63419      7.52762        -0.012239      0.001844      0.000726
      7.09041     19.63286      8.15310         0.001963     -0.007587      0.001423
      1.29396     19.62094     12.99570        -0.019805      0.005960      0.010415
      7.09164     19.62679     13.61733        -0.030702      0.001646     -0.032224
      1.29466     19.62333      2.05530        -0.029102      0.012918      0.016437
      3.22639     19.61454      2.67523        -0.009941      0.010909     -0.009499
      5.15786     19.62811      7.52865         0.013551      0.001518     -0.011082
      3.22597     19.62184      8.14443        -0.013613      0.002751     -0.004204
      5.15670     19.62335     12.99610        -0.008319      0.003406      0.003837
      3.22648     19.61731     13.61367        -0.021590      0.013062     -0.019975
      5.15940     19.62084      2.05586         0.001357      0.006210      0.002973
      6.95972     26.97713     10.45895        -0.007898      0.013554     -0.014872
      5.40837     26.30528     11.04257         0.048773     -0.010101     -0.017783
      6.90644     26.03923     11.97593        -0.014671      0.007449     -0.050741
      6.73975     23.63008     11.89392        -0.009645     -0.003844     -0.041378
      5.22834     23.62565     10.94570         0.038831      0.003231     -0.018589
      6.68312     22.79566     10.31898        -0.008360     -0.012319     -0.022088
      6.60207     27.13084      7.03747        -0.019023     -0.007239      0.016941
      6.21197     26.32278      5.49665        -0.011138      0.007556      0.043624
      4.95247     26.49911      6.74953         0.075004     -0.030862      0.010674
      4.77167     23.81680      6.64621         0.059204      0.018911      0.012190
      6.04699     23.92252      5.40199        -0.010702     -0.008946      0.024655
      6.32036     22.94993      6.86948        -0.012758     -0.008789      0.021128
      0.54271     26.13591      8.55451         0.026692      0.012501     -0.001531
      0.37119     23.59026      8.45808         0.002456      0.028316      0.001969
      6.78540     24.89556     10.20295         0.024442      0.006928     -0.011137
      6.46727     25.03267      7.14702        -0.025217     -0.013407      0.012585
      6.49670     26.10783     10.94812        -0.055812     -0.016018      0.053282
      6.33354     23.68452     10.86415        -0.048503      0.016657      0.036702
      6.03401     26.30096      6.59044        -0.061029      0.052434     -0.042623
      5.86969     23.88085      6.49460        -0.040357     -0.000145     -0.021644
 -----------------------------------------------------------------------------------
    total drift:                                0.027586      0.140054      0.106877


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7929485605 eV

  energy  without entropy=     -902.8831404036  energy(sigma->0) =     -902.82301251
 
 d Force = 0.7612765E-04[-0.447E-03, 0.599E-03]  d Energy = 0.5879864E-04 0.173E-04
 d Force = 0.6830558E+01[ 0.684E+01, 0.682E+01]  d Ewald  = 0.6830564E+01-0.612E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  146(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2530317E-04  (-0.9237257E-02)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7239050 magnetization 

  free energy =  -0.902792921934E+03  energy without entropy=  -0.902883623656E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  146(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1626346E-03  (-0.1885505E-03)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7251726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8575
  0.8575

  free energy =  -0.902793084568E+03  energy without entropy=  -0.902882100994E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  146(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.5923939E-06  (-0.1230753E-04)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7237266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8458
  1.2594  0.4323

  free energy =  -0.902793083976E+03  energy without entropy=  -0.902884932334E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  146(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.2808664E-04  (-0.5562116E-05)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7247574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2137
  2.3105  0.9775  0.3533

  free energy =  -0.902793055889E+03  energy without entropy=  -0.902882740686E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  146(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.2836023E-06  (-0.2760744E-05)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7247574 magnetization 

  free energy =  -0.902793055606E+03  energy without entropy=  -0.902883267875E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6461       2 -87.6458       3 -87.6452       4 -87.6446       5 -88.0225
       6 -88.0212       7 -88.0210       8 -88.0198       9 -87.6322      10 -87.6302
      11 -87.6300      12 -87.6284      13 -87.6533      14 -87.6555      15 -87.6549
      16 -87.6552      17 -87.6443      18 -87.6446      19 -87.6434      20 -87.6445
      21 -88.0206      22 -88.0222      23 -88.0195      24 -88.0241      25 -87.6286
      26 -87.6282      27 -87.6293      28 -87.6294      29 -87.6523      30 -87.6533
      31 -87.6510      32 -87.6557      33 -87.6451      34 -87.6448      35 -87.6446
      36 -87.6435      37 -88.0190      38 -88.0234      39 -88.0184      40 -88.0205
      41 -87.6281      42 -87.6271      43 -87.6286      44 -87.6267      45 -87.6536
      46 -87.6534      47 -87.6538      48 -87.6531      49 -87.6432      50 -87.6435
      51 -87.6451      52 -87.6448      53 -88.0214      54 -88.0186      55 -88.0233
      56 -88.0194      57 -87.6262      58 -87.6273      59 -87.6285      60 -87.6275
      61 -87.6509      62 -87.6515      63 -87.6559      64 -87.6550      65 -87.6433
      66 -87.6430      67 -87.6443      68 -87.6450      69 -88.0185      70 -88.0207
      71 -88.0185      72 -88.0192      73 -87.6282      74 -87.6240      75 -87.6295
      76 -87.6314      77 -87.6499      78 -87.6524      79 -87.6522      80 -87.6545
      81 -87.6441      82 -87.6442      83 -87.6446      84 -87.6443      85 -88.0157
      86 -88.0195      87 -88.0156      88 -88.0200      89 -87.6263      90 -87.6263
      91 -87.6282      92 -87.6273      93 -87.6530      94 -87.6519      95 -87.6538
      96 -87.6531      97 -86.2218      98 -74.8280      99 -74.8279     100 -74.8298
     101 -74.8322     102 -74.8258     103 -74.8242     104 -74.8236     105 -74.8209
     106 -74.8274     107 -74.8121     108 -74.8200     109 -74.8181     110 -74.8262
     111 -74.8257     112 -74.8205     113 -74.8203     114 -74.8298     115 -74.8269
     116 -74.8189     117 -74.8192     118 -74.8190     119 -74.8178     120 -74.8190
     121 -74.8050     122 -38.2316     123 -38.2268     124 -38.2332     125 -38.2339
     126 -38.2253     127 -38.2163     128 -38.2222     129 -38.2143     130 -38.2222
     131 -38.1991     132 -38.2150     133 -38.2048     134 -38.2348     135 -38.2222
     136 -38.2162     137 -38.2144     138 -38.2326     139 -38.2318     140 -38.2177
     141 -38.1962     142 -38.2062     143 -38.2036     144 -38.2102     145 -38.1966
     146 -34.9933     147 -34.6836     148 -34.7620     149 -34.7585     150 -34.6743
     151 -34.9741     152 -34.9713     153 -34.7487     154 -34.6631     155 -34.6634
     156 -34.7484     157 -34.9614     158 -33.4619     159 -33.4469     160 -66.0474
     161 -66.0413     162 -52.1196     163 -52.1111     164 -52.1056     165 -52.0991
 
 
 
 E-fermi :   2.2559     XC(G=0):  -6.8069     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5034      2.00000
      2     -19.5016      2.00000
      3     -19.4754      2.00000
      4     -19.4734      2.00000
      5     -19.4703      2.00000
      6     -19.4682      2.00000
      7     -19.0272      2.00000
      8     -19.0233      2.00000
      9     -19.0215      2.00000
     10     -19.0196      2.00000
     11     -19.0186      2.00000
     12     -19.0170      2.00000
     13     -19.0163      2.00000
     14     -19.0151      2.00000
     15     -19.0136      2.00000
     16     -19.0133      2.00000
     17     -19.0121      2.00000
     18     -19.0113      2.00000
     19     -18.6140      2.00000
     20     -18.6127      2.00000
     21     -18.6096      2.00000
     22     -18.6063      2.00000
     23     -18.5725      2.00000
     24     -18.5670      2.00000
     25     -15.4373      2.00000
     26     -15.2101      2.00000
     27     -10.5216      2.00000
     28     -10.4638      2.00000
     29     -10.2389      2.00000
     30      -9.9047      2.00000
     31      -9.7695      2.00000
     32      -9.7689      2.00000
     33      -9.4556      2.00000
     34      -9.4546      2.00000
     35      -9.4415      2.00000
     36      -9.0376      2.00000
     37      -9.0365      2.00000
     38      -8.9273      2.00000
     39      -8.7475      2.00000
     40      -8.6192      2.00000
     41      -8.6180      2.00000
     42      -8.3988      2.00000
     43      -8.3985      2.00000
     44      -8.3551      2.00000
     45      -8.2854      2.00000
     46      -8.2833      2.00000
     47      -8.2624      2.00000
     48      -8.2613      2.00000
     49      -8.1241      2.00000
     50      -8.1223      2.00000
     51      -8.1214      2.00000
     52      -8.1209      2.00000
     53      -8.1131      2.00000
     54      -8.1103      2.00000
     55      -8.1096      2.00000
     56      -8.0435      2.00000
     57      -8.0403      2.00000
     58      -8.0263      2.00000
     59      -8.0236      2.00000
     60      -8.0230      2.00000
     61      -8.0225      2.00000
     62      -8.0215      2.00000
     63      -8.0197      2.00000
     64      -7.8152      2.00000
     65      -7.8135      2.00000
     66      -7.8128      2.00000
     67      -7.8117      2.00000
     68      -7.7901      2.00000
     69      -7.7867      2.00000
     70      -7.6846      2.00000
     71      -7.4355      2.00000
     72      -7.4331      2.00000
     73      -7.3975      2.00000
     74      -7.3968      2.00000
     75      -7.3960      2.00000
     76      -7.3952      2.00000
     77      -7.2007      2.00000
     78      -7.1989      2.00000
     79      -7.1902      2.00000
     80      -7.1879      2.00000
     81      -6.9990      2.00000
     82      -6.9926      2.00000
     83      -6.9769      2.00000
     84      -6.8807      2.00000
     85      -6.8796      2.00000
     86      -6.7773      2.00000
     87      -6.7769      2.00000
     88      -6.7759      2.00000
     89      -6.7755      2.00000
     90      -6.4482      2.00000
     91      -6.1851      2.00000
     92      -6.1824      2.00000
     93      -6.1533      2.00000
     94      -6.1520      2.00000
     95      -6.1275      2.00000
     96      -6.0901      2.00000
     97      -6.0886      2.00000
     98      -6.0498      2.00000
     99      -6.0487      2.00000
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    297       1.5574      2.00001
    298       2.0927      1.98786
    299       2.5002     -0.07091
    300       2.5015     -0.07091
    301       2.7646     -0.00190
    302       2.7654     -0.00186
    303       3.0173     -0.00000
    304       3.0177     -0.00000
    305       3.3120     -0.00000
    306       3.3153     -0.00000
    307       3.3225     -0.00000
    308       3.3232     -0.00000
    309       3.3238     -0.00000
    310       3.3241     -0.00000
    311       3.4218     -0.00000
    312       3.4225     -0.00000
    313       3.4230     -0.00000
    314       3.4235     -0.00000
    315       3.6426     -0.00000
    316       3.6447     -0.00000
    317       3.6638     -0.00000
    318       3.6654     -0.00000
    319       3.6656     -0.00000
    320       3.6669     -0.00000
    321       3.6929     -0.00000
    322       3.6941     -0.00000
    323       3.6962     -0.00000
    324       3.7013     -0.00000
    325       3.7790     -0.00000
    326       3.7810     -0.00000
    327       3.7824     -0.00000
    328       3.7840     -0.00000
    329       4.0682     -0.00000
    330       4.0692     -0.00000
    331       4.0701     -0.00000
    332       4.0718     -0.00000
    333       4.1150     -0.00000
    334       4.1160     -0.00000
    335       4.2108     -0.00000
    336       4.2111     -0.00000
    337       4.2231     -0.00000
    338       4.2238     -0.00000
    339       4.4008     -0.00000
    340       4.4011     -0.00000
    341       4.4018     -0.00000
    342       4.4026     -0.00000
    343       4.4955     -0.00000
    344       4.4961     -0.00000
    345       4.4963     -0.00000
    346       4.4969     -0.00000
    347       4.4984     -0.00000
    348       4.5005     -0.00000
    349       4.5499     -0.00000
    350       4.5508     -0.00000
    351       4.5518     -0.00000
    352       4.5519     -0.00000
    353       4.5899     -0.00000
    354       4.5954     -0.00000
    355       4.8275     -0.00000
    356       4.8286     -0.00000
    357       4.8303     -0.00000
    358       4.8316     -0.00000
    359       4.9571     -0.00000
    360       4.9579     -0.00000
    361       4.9969     -0.00000
    362       4.9973     -0.00000
    363       4.9978     -0.00000
    364       4.9983     -0.00000
    365       5.0022     -0.00000
    366       5.0038     -0.00000
    367       5.1278     -0.00000
    368       5.1303     -0.00000
    369       5.1322     -0.00000
    370       5.1339     -0.00000
    371       5.1477     -0.00000
    372       5.1529     -0.00000
    373       5.3173     -0.00000
    374       5.3211     -0.00000
    375       5.3624     -0.00000
    376       5.3632     -0.00000
    377       5.3640     -0.00000
    378       5.3648     -0.00000
    379       5.4185     -0.00000
    380       5.4190     -0.00000
    381       5.4201     -0.00000
    382       5.4209     -0.00000
    383       5.6530     -0.00000
    384       5.6540     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 26.415  36.863  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
 -0.000  -0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23581.99096-33609.56429 23918.25796    51.83529   -55.13234    99.42875
  Hartree 30444.25226-24456.43761 29693.91618    32.21878   -49.74740    71.45352
  E(xc)   -2173.70968 -2176.98843 -2170.74804     0.06933    -0.00306     0.06621
  Local  -61449.62277 50559.69378-60951.07284   -81.40010   104.75576  -168.96636
  n-local  2965.05716  2971.79689  2981.36471     0.55362     0.18317     0.64959
  augment  -398.29618  -385.43277  -397.55182    -0.12873     0.01926    -0.07554
  Kinetic  6762.12345  6812.79364  6612.68230    -2.96271    -0.33331    -2.60545
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.8537776    -21.7877787    -50.8005412      0.1854748     -0.2579350     -0.0492792
  in kB       -2.5965389     -9.6643261    -22.5334120      0.0822704     -0.1144113     -0.0218586
  external PRESSURE =     -11.5980923 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.993E-03 0.276E+02 0.172E+01   0.757E-04 -.276E+02 -.174E+01   0.304E-02 -.503E-01 0.617E-01   0.322E-04 -.272E-04 -.138E-04
   -.563E-02 -.161E+02 0.172E+01   0.560E-02 0.160E+02 -.169E+01   0.289E-03 0.580E-01 -.632E-01   0.146E-04 -.327E-03 0.120E-05
   0.223E-01 0.275E+02 0.161E+01   -.221E-01 -.275E+02 -.158E+01   0.172E-02 -.574E-01 -.698E-01   -.383E-05 0.418E-04 -.109E-04
   0.121E-01 -.164E+02 0.817E+00   -.121E-01 0.164E+02 -.853E+00   0.117E-03 0.578E-01 0.689E-01   0.102E-05 -.359E-03 -.420E-04
   0.163E+01 -.148E+03 -.354E+02   -.160E+01 0.146E+03 0.367E+02   -.272E-01 0.132E+01 -.137E+01   0.175E-03 -.891E-03 -.554E-03
   0.247E+01 0.163E+03 0.581E+02   -.244E+01 -.161E+03 -.595E+02   -.320E-01 -.129E+01 0.139E+01   -.243E-03 0.170E-02 0.505E-03
   0.196E+01 -.142E+03 0.651E+02   -.199E+01 0.140E+03 -.665E+02   0.159E-01 0.138E+01 0.131E+01   -.117E-03 -.971E-03 -.443E-03
   0.236E+01 0.166E+03 -.471E+02   -.241E+01 -.165E+03 0.485E+02   0.356E-01 -.137E+01 -.133E+01   0.436E-03 0.162E-02 -.107E-03
   0.912E-01 0.109E+03 0.659E+01   -.831E-01 -.109E+03 -.708E+01   -.155E-01 0.278E+00 0.490E+00   0.535E-05 0.515E-03 0.688E-04
   0.189E+00 -.101E+03 0.374E+01   -.163E+00 0.101E+03 -.324E+01   -.214E-01 -.263E+00 -.501E+00   0.850E-04 0.134E-03 -.783E-04
   0.352E+00 0.107E+03 0.189E+01   -.333E+00 -.107E+03 -.137E+01   -.288E-01 0.341E+00 -.522E+00   -.209E-03 0.566E-03 -.201E-03
   0.409E+00 -.103E+03 0.480E+01   -.386E+00 0.103E+03 -.533E+01   -.199E-01 -.309E+00 0.534E+00   -.884E-04 0.205E-03 -.108E-03
   -.408E-01 -.587E+02 0.352E+01   0.319E-01 0.586E+02 -.348E+01   0.828E-02 0.720E-01 -.557E-02   0.223E-04 -.472E-03 -.849E-04
   0.104E+00 0.715E+02 0.202E+01   -.970E-01 -.714E+02 -.209E+01   0.346E-02 -.855E-01 0.228E-01   -.316E-04 0.269E-03 0.165E-03
   0.959E-02 -.572E+02 0.345E+01   -.232E-01 0.571E+02 -.350E+01   0.101E-01 0.841E-01 0.826E-02   0.491E-05 -.606E-03 -.904E-04
   0.659E-01 0.721E+02 0.107E+01   -.854E-01 -.720E+02 -.101E+01   0.218E-01 -.967E-01 -.264E-01   0.989E-04 0.342E-03 0.645E-04
   -.445E-02 0.275E+02 -.783E+00   0.550E-02 -.275E+02 0.751E+00   0.279E-02 -.557E-01 0.650E-01   0.116E-04 0.168E-03 -.474E-05
   -.153E-01 -.142E+02 0.262E+00   0.146E-01 0.141E+02 -.230E+00   0.861E-03 0.609E-01 -.628E-01   0.291E-04 -.249E-03 0.330E-04
   0.941E-03 0.276E+02 -.141E+01   -.376E-02 -.276E+02 0.145E+01   0.449E-02 -.577E-01 -.662E-01   0.417E-04 0.209E-03 0.233E-05
   0.107E-01 -.144E+02 0.122E+01   -.103E-01 0.144E+02 -.125E+01   0.172E-03 0.604E-01 0.677E-01   0.893E-05 -.357E-03 -.158E-05
   0.405E+00 -.131E+03 -.574E+02   -.402E+00 0.130E+03 0.588E+02   -.149E-02 0.134E+01 -.133E+01   -.209E-03 -.146E-02 -.218E-03
   0.184E+01 0.149E+03 0.518E+02   -.185E+01 -.148E+03 -.531E+02   0.713E-02 -.136E+01 0.132E+01   -.728E-04 0.129E-02 -.244E-03
   0.178E+01 -.140E+03 0.393E+02   -.179E+01 0.139E+03 -.406E+02   -.290E-02 0.137E+01 0.129E+01   0.339E-03 -.135E-02 0.324E-03
   0.225E+01 0.152E+03 -.463E+02   -.225E+01 -.150E+03 0.477E+02   -.226E-02 -.140E+01 -.132E+01   -.164E-03 0.106E-02 -.181E-03
   0.181E+00 0.105E+03 -.237E-02   -.149E+00 -.105E+03 -.515E+00   -.283E-01 0.310E+00 0.523E+00   0.482E-04 0.468E-03 -.239E-03
   -.147E+00 -.891E+02 -.119E+01   0.164E+00 0.894E+02 0.172E+01   -.116E-01 -.309E+00 -.517E+00   -.168E-04 -.467E-03 0.284E-03
   0.263E+00 0.106E+03 -.582E+01   -.244E+00 -.107E+03 0.633E+01   -.241E-01 0.326E+00 -.528E+00   0.769E-04 0.436E-03 0.605E-04
   0.341E+00 -.909E+02 0.647E+01   -.302E+00 0.912E+02 -.698E+01   -.343E-01 -.327E+00 0.527E+00   -.100E-03 -.363E-03 0.987E-04
   -.783E-01 -.553E+02 -.153E+01   0.698E-01 0.552E+02 0.157E+01   0.770E-02 0.649E-01 -.261E-02   0.196E-05 -.294E-03 0.321E-04
   -.300E-01 0.689E+02 0.243E+00   0.432E-02 -.688E+02 -.287E+00   0.237E-01 -.731E-01 0.133E-01   0.406E-04 0.316E-03 -.727E-04
   -.265E-01 -.564E+02 -.279E+01   0.135E-01 0.563E+02 0.275E+01   0.110E-01 0.494E-01 -.501E-02   0.738E-04 -.343E-03 -.746E-04
   0.153E+00 0.692E+02 0.128E+01   -.145E+00 -.691E+02 -.123E+01   -.161E-03 -.856E-01 -.167E-01   -.311E-05 0.398E-03 -.809E-04
   -.795E-02 0.279E+02 -.103E+01   0.476E-02 -.278E+02 0.100E+01   0.450E-02 -.605E-01 0.749E-01   0.123E-05 0.485E-04 0.287E-04
   -.655E-02 -.158E+02 -.189E+01   0.654E-02 0.157E+02 0.193E+01   0.957E-03 0.613E-01 -.669E-01   -.319E-05 -.222E-03 -.948E-05
   0.124E-01 0.279E+02 -.107E+00   -.104E-01 -.278E+02 0.140E+00   0.233E-02 -.511E-01 -.729E-01   0.253E-04 0.806E-04 0.646E-05
   -.623E-03 -.152E+02 -.212E+01   -.118E-03 0.151E+02 0.208E+01   0.148E-02 0.536E-01 0.786E-01   0.332E-04 -.224E-03 -.465E-05
   0.220E+01 -.159E+03 -.604E+02   -.219E+01 0.157E+03 0.618E+02   -.538E-02 0.138E+01 -.130E+01   0.416E-04 -.110E-02 0.574E-03
   0.236E+01 0.163E+03 0.432E+02   -.235E+01 -.161E+03 -.445E+02   -.631E-02 -.138E+01 0.134E+01   0.202E-03 0.106E-02 0.155E-03
   0.263E+01 -.162E+03 0.500E+02   -.261E+01 0.160E+03 -.513E+02   -.170E-01 0.136E+01 0.130E+01   -.208E-04 -.102E-02 0.166E-03
   0.250E+01 0.159E+03 -.604E+02   -.248E+01 -.157E+03 0.617E+02   -.183E-01 -.137E+01 -.131E+01   0.821E-04 0.107E-02 0.211E-03
   0.220E+00 0.112E+03 -.340E+00   -.197E+00 -.112E+03 -.167E+00   -.263E-01 0.321E+00 0.526E+00   0.463E-04 0.589E-03 0.916E-04
   0.203E+00 -.991E+02 -.865E+01   -.173E+00 0.994E+02 0.919E+01   -.295E-01 -.329E+00 -.558E+00   -.303E-04 -.406E-03 0.930E-04
   0.293E+00 0.112E+03 -.227E+01   -.274E+00 -.113E+03 0.278E+01   -.196E-01 0.347E+00 -.518E+00   0.566E-04 0.493E-03 -.197E-03
   0.216E+00 -.957E+02 -.522E+01   -.192E+00 0.960E+02 0.468E+01   -.163E-01 -.324E+00 0.559E+00   0.739E-04 -.344E-03 -.647E-04
   -.282E-01 -.608E+02 -.234E+01   0.163E-01 0.607E+02 0.238E+01   0.103E-01 0.525E-01 0.191E-01   -.365E-04 -.380E-03 -.283E-04
   0.402E-01 0.714E+02 -.212E+01   -.424E-01 -.713E+02 0.206E+01   0.811E-02 -.749E-01 0.126E-01   -.334E-04 0.268E-03 0.215E-03
   0.166E-01 -.615E+02 -.309E+00   -.248E-01 0.614E+02 0.274E+00   0.669E-02 0.730E-01 -.116E-01   -.183E-05 -.409E-03 -.147E-03
   0.329E-01 0.706E+02 -.247E+01   -.437E-01 -.705E+02 0.252E+01   0.135E-01 -.929E-01 -.665E-02   0.727E-04 0.371E-03 0.148E-03
   0.720E-02 0.276E+02 0.170E+01   -.604E-02 -.275E+02 -.175E+01   0.184E-02 -.431E-01 0.705E-01   -.393E-04 0.121E-04 -.256E-04
   0.525E-02 -.161E+02 0.173E+01   -.607E-02 0.160E+02 -.169E+01   0.798E-03 0.585E-01 -.700E-01   -.212E-04 -.388E-03 -.918E-05
   -.194E-01 0.275E+02 0.162E+01   0.165E-01 -.275E+02 -.158E+01   0.414E-02 -.551E-01 -.702E-01   0.151E-05 0.591E-04 -.457E-04
   -.131E-01 -.164E+02 0.819E+00   0.118E-01 0.164E+02 -.854E+00   0.111E-02 0.594E-01 0.687E-01   -.914E-05 -.345E-03 -.450E-04
   0.384E+01 -.149E+03 -.366E+02   -.381E+01 0.147E+03 0.379E+02   -.357E-01 0.139E+01 -.132E+01   0.122E-04 -.432E-03 -.963E-03
   0.288E+01 0.163E+03 0.594E+02   -.286E+01 -.162E+03 -.607E+02   -.329E-01 -.136E+01 0.128E+01   0.226E-03 0.131E-02 0.240E-04
   0.301E+01 -.139E+03 0.656E+02   -.298E+01 0.137E+03 -.670E+02   -.186E-01 0.141E+01 0.137E+01   0.437E-04 -.283E-03 0.150E-03
   0.257E+01 0.166E+03 -.470E+02   -.256E+01 -.165E+03 0.483E+02   -.130E-01 -.136E+01 -.133E+01   -.417E-03 0.136E-02 0.119E-05
   0.219E+00 0.108E+03 0.636E+01   -.205E+00 -.109E+03 -.690E+01   -.161E-01 0.327E+00 0.536E+00   -.101E-04 0.531E-03 -.398E-03
   0.486E+00 -.100E+03 0.386E+01   -.454E+00 0.101E+03 -.331E+01   -.262E-01 -.271E+00 -.546E+00   -.634E-04 0.299E-03 0.602E-04
   -.506E-01 0.106E+03 0.190E+01   0.653E-01 -.107E+03 -.138E+01   -.129E-01 0.348E+00 -.529E+00   0.160E-03 0.338E-03 -.108E-03
   0.230E+00 -.103E+03 0.490E+01   -.197E+00 0.103E+03 -.543E+01   -.284E-01 -.316E+00 0.530E+00   0.585E-04 0.227E-03 -.199E-03
   0.396E-01 -.586E+02 0.341E+01   -.478E-01 0.586E+02 -.339E+01   0.779E-02 0.401E-01 0.264E-01   -.371E-04 -.476E-03 0.328E-04
   0.123E+00 0.714E+02 0.218E+01   -.119E+00 -.713E+02 -.220E+01   0.500E-02 -.477E-01 -.115E-01   0.303E-05 0.120E-03 0.168E-04
   -.181E-01 -.571E+02 0.344E+01   0.112E-01 0.570E+02 -.350E+01   0.781E-02 0.985E-01 0.180E-01   -.154E-04 -.632E-03 -.130E-03
   -.462E-02 0.721E+02 0.103E+01   -.978E-02 -.720E+02 -.976E+00   0.180E-01 -.877E-01 -.175E-01   -.887E-04 0.212E-03 0.241E-04
   0.601E-02 0.275E+02 -.793E+00   -.712E-02 -.275E+02 0.756E+00   0.416E-02 -.591E-01 0.674E-01   -.825E-05 0.138E-03 -.179E-04
   0.137E-01 -.142E+02 0.265E+00   -.145E-01 0.141E+02 -.224E+00   0.959E-03 0.548E-01 -.673E-01   -.316E-04 -.246E-03 0.713E-04
   -.439E-02 0.276E+02 -.141E+01   0.176E-02 -.276E+02 0.145E+01   0.442E-02 -.588E-01 -.639E-01   -.402E-04 0.187E-03 0.207E-04
   -.110E-01 -.144E+02 0.122E+01   0.967E-02 0.144E+02 -.125E+01   0.135E-02 0.623E-01 0.663E-01   -.134E-04 -.356E-03 0.322E-04
   0.492E+01 -.134E+03 -.579E+02   -.490E+01 0.133E+03 0.592E+02   -.217E-01 0.140E+01 -.130E+01   0.128E-03 -.106E-02 -.759E-04
   0.345E+01 0.150E+03 0.520E+02   -.343E+01 -.149E+03 -.533E+02   -.251E-01 -.137E+01 0.129E+01   0.246E-03 0.107E-02 -.614E-05
   0.366E+01 -.136E+03 0.381E+02   -.363E+01 0.134E+03 -.394E+02   -.332E-01 0.137E+01 0.131E+01   -.242E-03 -.118E-02 0.528E-04
   0.260E+01 0.150E+03 -.461E+02   -.258E+01 -.149E+03 0.474E+02   -.131E-01 -.137E+01 -.133E+01   0.259E-04 0.804E-03 -.395E-03
   0.433E+00 0.105E+03 -.796E-01   -.408E+00 -.105E+03 -.462E+00   -.259E-01 0.318E+00 0.557E+00   -.125E-04 0.471E-03 -.178E-03
   0.720E+00 -.892E+02 -.110E+01   -.696E+00 0.895E+02 0.166E+01   -.209E-01 -.332E+00 -.550E+00   -.157E-04 -.504E-03 0.594E-03
   0.321E+00 0.106E+03 -.592E+01   -.287E+00 -.106E+03 0.644E+01   -.362E-01 0.334E+00 -.537E+00   -.939E-04 0.486E-03 0.302E-04
   0.342E+00 -.902E+02 0.667E+01   -.313E+00 0.905E+02 -.716E+01   -.254E-01 -.313E+00 0.493E+00   0.886E-04 -.296E-03 0.236E-03
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 -----------------------------------------------------------------------------------------------
   0.466E+03 -.265E+00 -.153E+01   0.142E-13 -.251E-11 0.142E-13   -.466E+03 0.404E+00 0.163E+01   0.610E-02 -.618E-03 0.628E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002017     -0.004372      0.034491
      0.00000     12.39458      3.05075         0.000135      0.015268     -0.035299
      1.93346     10.46111      5.78509         0.001779     -0.012922     -0.038731
      1.93346     12.39458      1.68358        -0.000032      0.016112      0.032641
      0.03503     18.25062      4.41375        -0.000412     -0.020219     -0.005852
      0.03804      4.60188      3.05519        -0.000979      0.020434      0.000414
      1.96811     18.24901      5.80141        -0.007595     -0.007895     -0.026459
      1.97275      4.60498      1.67174        -0.014371      0.013132      0.014563
      0.01439      6.58385      4.40251        -0.007508     -0.011222      0.000292
     -0.00014     16.26943      3.06564         0.004458      0.011074      0.000146
      1.94722      6.58620      5.79702        -0.009751      0.009940     -0.008108
      1.93307     16.26694      1.67162         0.003516      0.006975      0.001631
      0.00000     14.32804      4.41792        -0.000722     -0.007221      0.037722
      0.00000      8.52765      3.05075         0.010229      0.009927     -0.038285
      1.93346     14.32804      5.78509        -0.003577     -0.018824     -0.042395
      1.93346      8.52765      1.68358         0.002262      0.009131      0.030312
      0.00000     10.46111      9.88659         0.003710     -0.013872      0.032355
      0.00000     12.39458      8.51942         0.000026      0.015321     -0.031223
      1.93346     10.46111     11.25376         0.001568     -0.016996     -0.030016
      1.93346     12.39458      7.15225         0.000472      0.017119      0.035983
      0.02987     18.24855      9.88043         0.001707     -0.019015     -0.002369
      0.03991      4.60799      8.52793        -0.000094      0.008605     -0.010243
      1.96549     18.24456     11.26393        -0.004395     -0.007236     -0.003163
      1.97274      4.60764      7.14030         0.000309      0.005381      0.015298
      0.00383      6.58647      9.87286         0.003825     -0.002724      0.004527
     -0.00046     16.26998      8.53502         0.004714     -0.009432      0.005716
      1.93851      6.58641     11.26597        -0.004700      0.000768     -0.010639
      1.93266     16.26746      7.14092         0.004534      0.002346      0.009727
      0.00000     14.32804      9.88659        -0.000992     -0.017051      0.041438
      0.00000      8.52765      8.51942        -0.002106      0.015702     -0.031146
      1.93346     14.32804     11.25376        -0.002072     -0.030715     -0.037795
      1.93346      8.52765      7.15225         0.007845      0.016337      0.034573
      0.00000     10.46111     15.35526         0.001167     -0.015346      0.043043
      0.00000     12.39458     13.98809         0.000808      0.016880     -0.036410
      1.93346     10.46111      0.31642         0.004204     -0.007097     -0.040417
      1.93346     12.39458     12.62092         0.000635      0.013478      0.038791
      0.03323     18.24451     15.34286         0.000546     -0.010576      0.032533
      0.03985      4.60488     13.99683        -0.000462      0.006728     -0.008413
      1.96673     18.24494      0.32522         0.000525     -0.020694     -0.016277
      1.97278      4.60623     12.60839         0.001462      0.008738      0.013347
      0.00806      6.58440     15.34019        -0.002935      0.009445      0.017901
     -0.00077     16.26673     14.00174         0.000719     -0.005873     -0.018632
      1.94122      6.58492      0.32920        -0.000342      0.010696     -0.011024
      1.93226     16.26696     12.60767         0.007040     -0.010088      0.012918
      0.00000     14.32804     15.35526        -0.001762     -0.029749      0.054244
      0.00000      8.52765     13.98809         0.005723      0.012690     -0.038971
      1.93346     14.32804      0.31642        -0.001580     -0.016471     -0.047679
      1.93346      8.52765     12.62092         0.002745      0.009294      0.043873
      3.86693     10.46111      4.41792         0.002820     -0.001573      0.027077
      3.86693     12.39458      3.05075        -0.000179      0.013558     -0.028739
      5.80039     10.46111      5.78509         0.001101     -0.013672     -0.039978
      5.80039     12.39458      1.68358        -0.000300      0.016235      0.032483
      3.90229     18.24411      4.41231        -0.009587      0.003030     -0.016900
      3.90639      4.61243      3.06016        -0.007742      0.005368     -0.008982
      5.83457     18.25065      5.80104         0.009214      0.013090     -0.003850
      5.83711      4.60469      1.67001         0.001794      0.017462      0.008616
      3.88150      6.58889      4.40575        -0.001968      0.007192     -0.008212
      3.86699     16.26597      3.06460         0.005130      0.012917     -0.001078
      5.81508      6.58527      5.79798         0.001750      0.011849     -0.015342
      5.80080     16.26763      1.67140         0.004121      0.002793      0.000755
      3.86693     14.32804      4.41792        -0.000643     -0.024015      0.039287
      3.86693      8.52765      3.05075         0.009372      0.031396     -0.035905
      5.80039     14.32804      5.78509         0.000772     -0.011726     -0.040854
      5.80039      8.52765      1.68358         0.003355      0.015507      0.033241
      3.86693     10.46111      9.88659         0.002896     -0.013475      0.029442
      3.86693     12.39458      8.51942         0.000046      0.013295     -0.027170
      5.80039     10.46111     11.25376         0.001613     -0.017527     -0.031435
      5.80039     12.39458      7.15225        -0.000089      0.017490      0.037234
      3.89874     18.24175      9.87714        -0.003205     -0.000055     -0.003051
      3.90849      4.61055      8.52579        -0.004758     -0.000646     -0.009433
      5.83066     18.24524     11.26602        -0.003195     -0.002388     -0.006962
      5.84176      4.60483      7.13899         0.003517      0.003560      0.001642
      3.87254      6.58690      9.87153        -0.001149      0.004301      0.015090
      3.86657     16.26618      8.53242         0.002953     -0.014269      0.004867
      5.80496      6.58489     11.26852        -0.001870      0.013043     -0.018925
      5.80086     16.26824      7.14145         0.003279      0.003269      0.000520
      3.86693     14.32804      9.88659        -0.000757     -0.031599      0.041514
      3.86693      8.52765      8.51942         0.002666      0.022507     -0.033198
      5.80039     14.32804     11.25376        -0.001796     -0.026053     -0.038770
      5.80039      8.52765      7.15225         0.011885      0.015320      0.034287
      3.86693     10.46111     15.35526         0.000798     -0.014695      0.041416
      3.86693     12.39458     13.98809         0.000226      0.016203     -0.034800
      5.80039     10.46111      0.31642         0.003400     -0.006633     -0.040075
      5.80039     12.39458     12.62092         0.000238      0.014122      0.040490
      3.90151     18.24307     15.34459        -0.003287      0.004236      0.023896
      3.90557      4.60709     13.99698        -0.005416      0.006934     -0.013982
      5.83551     18.24662      0.32628        -0.007045     -0.010150      0.003358
      5.83997      4.60505     12.61041        -0.004452      0.005798      0.011508
      3.87478      6.58578     15.34017        -0.003692      0.009599      0.021103
      3.86544     16.26604     14.00226         0.009804     -0.002024     -0.022474
      5.80826      6.58664      0.32839        -0.002273     -0.005647     -0.007070
      5.79906     16.26723     12.60815         0.006478     -0.011842      0.019631
      3.86693     14.32804     15.35526        -0.002545     -0.034868      0.056461
      3.86693      8.52765     13.98809         0.004014      0.021713     -0.041098
      5.80039     14.32804      0.31642         0.000669     -0.011744     -0.046642
      5.80039      8.52765     12.62092         0.001233      0.008713      0.046881
      7.41837     24.91388      8.59045         0.037424     -0.052918     -0.016158
      0.11904      3.28966      4.12162        -0.003849      0.010600      0.037988
      2.05279      3.29817      0.59905         0.025221     -0.002100     -0.010756
      0.12108      3.30437      9.60462         0.025309     -0.002725     -0.015517
      2.04912      3.30236      6.06510         0.006688     -0.000003     -0.028703
      0.12068      3.30088     15.07400         0.003779      0.002383      0.002978
      2.05518      3.30297     11.53170         0.002370     -0.002168     -0.012572
      3.98634      3.31462      4.14296         0.008846     -0.036586      0.003689
      5.91622      3.29869      0.59631         0.006316      0.000566     -0.009500
      3.99151      3.31102      9.60701        -0.001257     -0.016759      0.000558
      5.92034      3.29960      6.06384        -0.010258      0.009079     -0.013892
      3.98242      3.30510     15.07587         0.017400     -0.005602      0.000193
      5.92007      3.30376     11.53174        -0.000851     -0.003218     -0.010337
      0.11896     19.55697      3.33988         0.005600     -0.014678     -0.004406
      2.04845     19.55496      6.87516         0.008316     -0.006746      0.014827
      0.11133     19.55453      8.80688        -0.002009      0.013632     -0.015348
      2.05052     19.54492     12.34401         0.010796      0.004475     -0.001443
      0.11528     19.54809     14.26671         0.022288      0.008789      0.001439
      2.04821     19.54893      1.40075         0.015965      0.000587      0.008571
      3.98457     19.54099      3.32614         0.004701     -0.002105      0.021820
      5.91445     19.56041      6.87349        -0.013692     -0.030680      0.002446
      3.98366     19.54153      8.79559         0.008503      0.009967      0.013198
      5.91171     19.55040     12.34098         0.006178      0.005125      0.002613
      3.98289     19.54601     14.26649         0.010842     -0.007490      0.007236
      5.91645     19.55066      1.40253         0.002494     -0.012818      0.001650
      7.09582      3.21022      4.77215         0.005562      0.006421      0.003480
      1.29739      3.22048     -0.05368        -0.019243      0.004635     -0.008759
      7.09584      3.22664     10.25226        -0.018358     -0.001424      0.030662
      1.29533      3.22564      5.41029        -0.012178     -0.002483      0.005264
      7.09606      3.22209     15.72316        -0.006035      0.004374      0.006520
      1.29833      3.22754     10.87956        -0.005475     -0.003448     -0.002979
      3.22714      3.23656      4.79146        -0.011663     -0.003177      0.010365
      5.15945      3.22237     -0.05574        -0.002897      0.004119     -0.005330
      3.23257      3.23446     10.25619        -0.009243     -0.008722      0.011012
      5.15960      3.22355      5.41533         0.021192      0.013108      0.002235
      3.22694      3.23154     15.72957        -0.013466     -0.004874      0.004919
      5.16263      3.23180     10.87912         0.004819     -0.002174     -0.001330
      7.09555     19.63450      2.69015        -0.011203      0.001348     -0.019202
      1.29309     19.63419      7.52783        -0.011365      0.000600     -0.000093
      7.09044     19.63270      8.15259         0.001591     -0.007902      0.001678
      1.29407     19.62107     12.99618        -0.017560      0.004138      0.007645
      7.09181     19.62692     13.61714        -0.025286      0.000120     -0.026731
      1.29473     19.62344      2.05549        -0.025504      0.010935      0.012911
      3.22679     19.61482      2.67544        -0.010917      0.009049     -0.009243
      5.15837     19.62797      7.52895         0.005940      0.001582     -0.006266
      3.22603     19.62200      8.14492        -0.014229      0.002064     -0.005154
      5.15682     19.62313     12.99620        -0.006717      0.003053      0.002579
      3.22655     19.61730     13.61359        -0.019174      0.011881     -0.017630
      5.15971     19.62077      2.05584         0.000517      0.005235      0.003340
      6.95860     26.97731     10.45973        -0.010496      0.010815     -0.011348
      5.40896     26.30485     11.04635         0.035324     -0.008949     -0.017544
      6.90851     26.03892     11.97629        -0.009573      0.006061     -0.038015
      6.74185     23.63041     11.89428        -0.004966     -0.003885     -0.031552
      5.22892     23.62627     10.94953         0.028218      0.003812     -0.019185
      6.68195     22.79601     10.31953        -0.011518     -0.007291     -0.016953
      6.60128     27.13098      7.03679        -0.018429     -0.005243      0.016188
      6.21381     26.32230      5.49568        -0.009288      0.009375      0.031949
      4.95288     26.49882      6.74628         0.052732     -0.024798      0.012533
      4.77224     23.81733      6.64320         0.038960      0.016278      0.013699
      6.04902     23.92279      5.40115        -0.009594     -0.009890      0.018117
      6.31989     22.95018      6.86921        -0.014590     -0.006165      0.018594
      0.54071     26.13625      8.55510         0.028270      0.012525     -0.002033
      0.36903     23.59064      8.45882         0.008378      0.017691      0.000368
      6.78443     24.89584     10.20330         0.016203      0.007746      0.004285
      6.46622     25.03289      7.14673        -0.016452     -0.010422      0.020287
      6.49667     26.10771     10.94983        -0.043039     -0.008361      0.029344
      6.33358     23.68504     10.86573        -0.037138      0.005109      0.017542
      6.03392     26.30119      6.58879        -0.038908      0.040442     -0.027924
      5.86981     23.88111      6.49326        -0.021812     -0.003725     -0.013632
 -----------------------------------------------------------------------------------
    total drift:                                0.022990      0.138350      0.102282


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7930556058 eV

  energy  without entropy=     -902.8832678748  energy(sigma->0) =     -902.82312636
 
 d Force = 0.9217323E-04[-0.652E-05, 0.191E-03]  d Energy = 0.1070453E-03-0.149E-04
 d Force =-0.2919955E+01[-0.292E+01,-0.292E+01]  d Ewald  =-0.2919956E+01 0.689E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  147(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4912558E-03  (-0.5618693E-01)
 number of electron     595.9999721 magnetization 
 augmentation part       -4.7261397 magnetization 

  free energy =  -0.902793547145E+03  energy without entropy=  -0.902882044838E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  147(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.9929471E-03  (-0.1179002E-02)
 number of electron     595.9999721 magnetization 
 augmentation part       -4.7258104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9052
  0.9052

  free energy =  -0.902794540092E+03  energy without entropy=  -0.902887431929E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  147(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1772999E-04  (-0.8279439E-04)
 number of electron     595.9999721 magnetization 
 augmentation part       -4.7290767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8690
  1.3180  0.4199

  free energy =  -0.902794557822E+03  energy without entropy=  -0.902879892456E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  147(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1907791E-03  (-0.3841450E-04)
 number of electron     595.9999721 magnetization 
 augmentation part       -4.7259856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1999
  2.2823  0.9820  0.3353

  free energy =  -0.902794367043E+03  energy without entropy=  -0.902885875510E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  147(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1584294E-04  (-0.1765472E-04)
 number of electron     595.9999721 magnetization 
 augmentation part       -4.7263433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1987
  2.2539  1.2020  1.0025  0.3361

  free energy =  -0.902794351200E+03  energy without entropy=  -0.902884265857E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  147(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.2030763E-05  (-0.4838279E-05)
 number of electron     595.9999721 magnetization 
 augmentation part       -4.7263433 magnetization 

  free energy =  -0.902794353231E+03  energy without entropy=  -0.902884260718E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6461       2 -87.6458       3 -87.6451       4 -87.6444       5 -88.0227
       6 -88.0221       7 -88.0221       8 -88.0211       9 -87.6332      10 -87.6310
      11 -87.6306      12 -87.6287      13 -87.6534      14 -87.6556      15 -87.6546
      16 -87.6548      17 -87.6438      18 -87.6443      19 -87.6430      20 -87.6444
      21 -88.0214      22 -88.0224      23 -88.0201      24 -88.0251      25 -87.6293
      26 -87.6288      27 -87.6298      28 -87.6295      29 -87.6521      30 -87.6528
      31 -87.6507      32 -87.6555      33 -87.6447      34 -87.6443      35 -87.6443
      36 -87.6431      37 -88.0202      38 -88.0239      39 -88.0197      40 -88.0214
      41 -87.6290      42 -87.6279      43 -87.6291      44 -87.6274      45 -87.6530
      46 -87.6533      47 -87.6533      48 -87.6528      49 -87.6430      50 -87.6435
      51 -87.6448      52 -87.6448      53 -88.0212      54 -88.0204      55 -88.0221
      56 -88.0210      57 -87.6268      58 -87.6273      59 -87.6288      60 -87.6278
      61 -87.6513      62 -87.6518      63 -87.6556      64 -87.6550      65 -87.6433
      66 -87.6428      67 -87.6440      68 -87.6447      69 -88.0195      70 -88.0216
      71 -88.0199      72 -88.0198      73 -87.6288      74 -87.6244      75 -87.6301
      76 -87.6309      77 -87.6501      78 -87.6529      79 -87.6520      80 -87.6543
      81 -87.6438      82 -87.6438      83 -87.6444      84 -87.6439      85 -88.0168
      86 -88.0205      87 -88.0171      88 -88.0218      89 -87.6270      90 -87.6267
      91 -87.6289      92 -87.6280      93 -87.6529      94 -87.6520      95 -87.6537
      96 -87.6532      97 -86.2257      98 -74.8266      99 -74.8259     100 -74.8259
     101 -74.8314     102 -74.8234     103 -74.8212     104 -74.8166     105 -74.8176
     106 -74.8221     107 -74.8089     108 -74.8152     109 -74.8176     110 -74.8249
     111 -74.8265     112 -74.8199     113 -74.8192     114 -74.8257     115 -74.8254
     116 -74.8175     117 -74.8188     118 -74.8164     119 -74.8180     120 -74.8170
     121 -74.8053     122 -38.2431     123 -38.2234     124 -38.2200     125 -38.2362
     126 -38.2222     127 -38.2164     128 -38.2101     129 -38.2155     130 -38.2167
     131 -38.2023     132 -38.2035     133 -38.2095     134 -38.2310     135 -38.2228
     136 -38.2229     137 -38.2075     138 -38.2173     139 -38.2228     140 -38.2039
     141 -38.1958     142 -38.1931     143 -38.2017     144 -38.1984     145 -38.1942
     146 -34.9822     147 -34.6944     148 -34.7657     149 -34.7611     150 -34.6857
     151 -34.9698     152 -34.9747     153 -34.7619     154 -34.6771     155 -34.6678
     156 -34.7572     157 -34.9630     158 -33.4567     159 -33.4562     160 -66.0435
     161 -66.0445     162 -52.1182     163 -52.1102     164 -52.1095     165 -52.1036
 
 
 
 E-fermi :   2.2559     XC(G=0):  -6.8064     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4995      2.00000
      2     -19.4980      2.00000
      3     -19.4712      2.00000
      4     -19.4698      2.00000
      5     -19.4668      2.00000
      6     -19.4656      2.00000
      7     -19.0206      2.00000
      8     -19.0176      2.00000
      9     -19.0161      2.00000
     10     -19.0159      2.00000
     11     -19.0146      2.00000
     12     -19.0145      2.00000
     13     -19.0139      2.00000
     14     -19.0121      2.00000
     15     -19.0120      2.00000
     16     -19.0109      2.00000
     17     -19.0098      2.00000
     18     -19.0083      2.00000
     19     -18.6107      2.00000
     20     -18.6082      2.00000
     21     -18.6060      2.00000
     22     -18.6036      2.00000
     23     -18.5685      2.00000
     24     -18.5639      2.00000
     25     -15.4323      2.00000
     26     -15.2041      2.00000
     27     -10.5233      2.00000
     28     -10.4661      2.00000
     29     -10.2389      2.00000
     30      -9.9047      2.00000
     31      -9.7694      2.00000
     32      -9.7689      2.00000
     33      -9.4553      2.00000
     34      -9.4547      2.00000
     35      -9.4409      2.00000
     36      -9.0368      2.00000
     37      -9.0361      2.00000
     38      -8.9265      2.00000
     39      -8.7498      2.00000
     40      -8.6187      2.00000
     41      -8.6171      2.00000
     42      -8.3987      2.00000
     43      -8.3985      2.00000
     44      -8.3545      2.00000
     45      -8.2855      2.00000
     46      -8.2830      2.00000
     47      -8.2617      2.00000
     48      -8.2612      2.00000
     49      -8.1223      2.00000
     50      -8.1212      2.00000
     51      -8.1207      2.00000
     52      -8.1203      2.00000
     53      -8.1159      2.00000
     54      -8.1100      2.00000
     55      -8.1093      2.00000
     56      -8.0414      2.00000
     57      -8.0396      2.00000
     58      -8.0235      2.00000
     59      -8.0231      2.00000
     60      -8.0222      2.00000
     61      -8.0206      2.00000
     62      -8.0197      2.00000
     63      -8.0187      2.00000
     64      -7.8128      2.00000
     65      -7.8115      2.00000
     66      -7.8114      2.00000
     67      -7.8106      2.00000
     68      -7.7872      2.00000
     69      -7.7851      2.00000
     70      -7.6842      2.00000
     71      -7.4332      2.00000
     72      -7.4322      2.00000
     73      -7.3962      2.00000
     74      -7.3957      2.00000
     75      -7.3955      2.00000
     76      -7.3951      2.00000
     77      -7.1964      2.00000
     78      -7.1956      2.00000
     79      -7.1864      2.00000
     80      -7.1844      2.00000
     81      -6.9956      2.00000
     82      -6.9882      2.00000
     83      -6.9765      2.00000
     84      -6.8796      2.00000
     85      -6.8788      2.00000
     86      -6.7768      2.00000
     87      -6.7762      2.00000
     88      -6.7755      2.00000
     89      -6.7750      2.00000
     90      -6.4480      2.00000
     91      -6.1841      2.00000
     92      -6.1818      2.00000
     93      -6.1511      2.00000
     94      -6.1501      2.00000
     95      -6.1272      2.00000
     96      -6.0879      2.00000
     97      -6.0868      2.00000
     98      -6.0489      2.00000
     99      -6.0478      2.00000
    100      -6.0469      2.00000
    101      -6.0452      2.00000
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    300       2.5017     -0.07091
    301       2.7651     -0.00188
    302       2.7657     -0.00186
    303       3.0167     -0.00000
    304       3.0176     -0.00000
    305       3.3124     -0.00000
    306       3.3156     -0.00000
    307       3.3227     -0.00000
    308       3.3232     -0.00000
    309       3.3238     -0.00000
    310       3.3241     -0.00000
    311       3.4215     -0.00000
    312       3.4222     -0.00000
    313       3.4228     -0.00000
    314       3.4232     -0.00000
    315       3.6432     -0.00000
    316       3.6450     -0.00000
    317       3.6643     -0.00000
    318       3.6655     -0.00000
    319       3.6658     -0.00000
    320       3.6670     -0.00000
    321       3.6932     -0.00000
    322       3.6943     -0.00000
    323       3.6963     -0.00000
    324       3.7011     -0.00000
    325       3.7785     -0.00000
    326       3.7805     -0.00000
    327       3.7813     -0.00000
    328       3.7837     -0.00000
    329       4.0674     -0.00000
    330       4.0687     -0.00000
    331       4.0693     -0.00000
    332       4.0710     -0.00000
    333       4.1144     -0.00000
    334       4.1150     -0.00000
    335       4.2101     -0.00000
    336       4.2111     -0.00000
    337       4.2233     -0.00000
    338       4.2239     -0.00000
    339       4.4007     -0.00000
    340       4.4008     -0.00000
    341       4.4016     -0.00000
    342       4.4020     -0.00000
    343       4.4954     -0.00000
    344       4.4960     -0.00000
    345       4.4961     -0.00000
    346       4.4967     -0.00000
    347       4.4986     -0.00000
    348       4.5005     -0.00000
    349       4.5497     -0.00000
    350       4.5502     -0.00000
    351       4.5512     -0.00000
    352       4.5517     -0.00000
    353       4.5888     -0.00000
    354       4.5938     -0.00000
    355       4.8268     -0.00000
    356       4.8275     -0.00000
    357       4.8293     -0.00000
    358       4.8303     -0.00000
    359       4.9572     -0.00000
    360       4.9577     -0.00000
    361       4.9969     -0.00000
    362       4.9972     -0.00000
    363       4.9977     -0.00000
    364       4.9981     -0.00000
    365       5.0022     -0.00000
    366       5.0036     -0.00000
    367       5.1274     -0.00000
    368       5.1301     -0.00000
    369       5.1321     -0.00000
    370       5.1335     -0.00000
    371       5.1479     -0.00000
    372       5.1528     -0.00000
    373       5.3160     -0.00000
    374       5.3193     -0.00000
    375       5.3638     -0.00000
    376       5.3642     -0.00000
    377       5.3648     -0.00000
    378       5.3655     -0.00000
    379       5.4181     -0.00000
    380       5.4187     -0.00000
    381       5.4200     -0.00000
    382       5.4206     -0.00000
    383       5.6527     -0.00000
    384       5.6538     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.415  36.863  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
 -0.000  -0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
 -0.000  -0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.002   0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
  0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23580.61923-33603.45696 23906.19776    51.81395   -54.13227    99.94716
  Hartree 30440.06769-24449.29704 29684.08678    32.16814   -49.35848    71.43746
  E(xc)   -2173.66553 -2176.93100 -2170.70466     0.07090    -0.00113     0.06227
  Local  -61443.64935 50546.26048-60929.49881   -81.29505   103.53155  -169.39601
  n-local  2965.39188  2971.59439  2981.31321     0.52649     0.20021     0.73291
  augment  -398.34278  -385.43870  -397.55218    -0.12994     0.01318    -0.08085
  Kinetic  6761.41213  6812.61071  6612.77939    -2.99846    -0.44498    -2.67648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.8157123    -22.3071211    -51.0275038      0.1560215     -0.1919181      0.0264558
  in kB       -2.5796545     -9.8946889    -22.6340850      0.0692059     -0.0851284      0.0117349
  external PRESSURE =     -11.7028095 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.172E-02 0.276E+02 0.172E+01   0.850E-03 -.276E+02 -.174E+01   0.307E-02 -.509E-01 0.609E-01   -.743E-04 0.222E-03 0.386E-04
   -.586E-02 -.161E+02 0.172E+01   0.626E-02 0.160E+02 -.169E+01   0.125E-03 0.577E-01 -.627E-01   -.333E-04 -.351E-03 0.958E-05
   0.243E-01 0.275E+02 0.161E+01   -.241E-01 -.275E+02 -.158E+01   0.174E-02 -.572E-01 -.697E-01   -.848E-05 0.133E-03 0.391E-04
   0.136E-01 -.164E+02 0.820E+00   -.140E-01 0.164E+02 -.856E+00   0.401E-03 0.575E-01 0.688E-01   -.675E-05 -.230E-03 -.328E-04
   0.161E+01 -.148E+03 -.353E+02   -.158E+01 0.146E+03 0.367E+02   -.230E-01 0.132E+01 -.138E+01   -.287E-03 0.980E-03 0.434E-04
   0.247E+01 0.163E+03 0.580E+02   -.244E+01 -.161E+03 -.594E+02   -.323E-01 -.131E+01 0.142E+01   -.513E-05 -.698E-03 0.465E-03
   0.198E+01 -.142E+03 0.650E+02   -.201E+01 0.140E+03 -.664E+02   0.226E-01 0.139E+01 0.133E+01   0.193E-03 0.190E-02 0.576E-03
   0.229E+01 0.166E+03 -.470E+02   -.235E+01 -.165E+03 0.483E+02   0.488E-01 -.138E+01 -.136E+01   -.384E-03 -.882E-04 0.333E-03
   0.728E-01 0.109E+03 0.660E+01   -.684E-01 -.109E+03 -.709E+01   -.120E-01 0.286E+00 0.484E+00   -.232E-03 0.457E-03 -.975E-04
   0.168E+00 -.101E+03 0.373E+01   -.144E+00 0.101E+03 -.323E+01   -.210E-01 -.264E+00 -.495E+00   -.111E-03 -.525E-03 -.112E-03
   0.368E+00 0.107E+03 0.188E+01   -.344E+00 -.107E+03 -.137E+01   -.268E-01 0.331E+00 -.522E+00   -.328E-04 0.748E-03 0.216E-04
   0.420E+00 -.103E+03 0.482E+01   -.393E+00 0.103E+03 -.535E+01   -.233E-01 -.296E+00 0.527E+00   0.158E-03 -.911E-03 0.192E-03
   -.367E-01 -.587E+02 0.354E+01   0.284E-01 0.586E+02 -.349E+01   0.851E-02 0.741E-01 -.826E-02   -.592E-04 -.605E-03 0.120E-03
   0.105E+00 0.715E+02 0.199E+01   -.979E-01 -.714E+02 -.206E+01   0.355E-02 -.908E-01 0.289E-01   -.270E-04 0.577E-03 -.274E-03
   0.111E-01 -.572E+02 0.346E+01   -.258E-01 0.571E+02 -.351E+01   0.109E-01 0.786E-01 0.443E-02   -.706E-04 -.555E-03 0.180E-03
   0.607E-01 0.721E+02 0.105E+01   -.818E-01 -.720E+02 -.996E+00   0.232E-01 -.901E-01 -.225E-01   -.105E-03 0.440E-03 -.217E-03
   -.472E-02 0.275E+02 -.783E+00   0.597E-02 -.275E+02 0.751E+00   0.266E-02 -.547E-01 0.654E-01   -.134E-04 0.627E-04 0.366E-05
   -.151E-01 -.142E+02 0.257E+00   0.144E-01 0.141E+02 -.225E+00   0.994E-03 0.610E-01 -.631E-01   -.531E-04 -.346E-03 -.404E-04
   -.380E-03 0.276E+02 -.141E+01   -.323E-02 -.276E+02 0.145E+01   0.519E-02 -.573E-01 -.664E-01   -.191E-04 0.296E-04 0.918E-04
   0.118E-01 -.144E+02 0.121E+01   -.114E-01 0.144E+02 -.124E+01   0.434E-03 0.602E-01 0.675E-01   -.115E-04 -.309E-03 -.620E-04
   0.423E+00 -.131E+03 -.574E+02   -.416E+00 0.130E+03 0.587E+02   -.123E-01 0.135E+01 -.135E+01   0.120E-03 0.125E-02 -.184E-03
   0.190E+01 0.149E+03 0.517E+02   -.190E+01 -.148E+03 -.531E+02   0.122E-01 -.136E+01 0.133E+01   0.322E-03 -.685E-03 0.119E-03
   0.173E+01 -.140E+03 0.392E+02   -.174E+01 0.138E+03 -.405E+02   0.509E-02 0.136E+01 0.131E+01   -.392E-04 0.151E-02 -.122E-03
   0.223E+01 0.152E+03 -.462E+02   -.223E+01 -.150E+03 0.476E+02   -.621E-02 -.141E+01 -.135E+01   0.293E-04 -.113E-02 -.292E-03
   0.193E+00 0.105E+03 0.348E-01   -.161E+00 -.105E+03 -.550E+00   -.289E-01 0.305E+00 0.508E+00   0.928E-05 0.806E-03 0.476E-03
   -.152E+00 -.892E+02 -.122E+01   0.168E+00 0.895E+02 0.175E+01   -.108E-01 -.301E+00 -.508E+00   -.761E-04 -.650E-03 -.337E-03
   0.262E+00 0.106E+03 -.585E+01   -.241E+00 -.107E+03 0.636E+01   -.210E-01 0.314E+00 -.516E+00   -.563E-04 0.789E-03 -.129E-03
   0.357E+00 -.909E+02 0.647E+01   -.316E+00 0.912E+02 -.699E+01   -.378E-01 -.311E+00 0.522E+00   0.655E-04 -.790E-03 0.556E-04
   -.717E-01 -.553E+02 -.153E+01   0.637E-01 0.552E+02 0.157E+01   0.761E-02 0.670E-01 -.405E-02   0.413E-04 -.730E-03 0.110E-04
   -.290E-01 0.689E+02 0.241E+00   0.322E-02 -.688E+02 -.286E+00   0.240E-01 -.756E-01 0.161E-01   -.225E-04 0.704E-03 0.457E-06
   -.297E-01 -.564E+02 -.277E+01   0.161E-01 0.563E+02 0.274E+01   0.117E-01 0.483E-01 -.624E-02   -.517E-04 -.717E-03 0.263E-03
   0.145E+00 0.692E+02 0.127E+01   -.139E+00 -.691E+02 -.122E+01   0.417E-03 -.830E-01 -.154E-01   -.102E-03 0.701E-03 -.185E-04
   -.700E-02 0.279E+02 -.103E+01   0.357E-02 -.278E+02 0.998E+00   0.461E-02 -.604E-01 0.754E-01   -.909E-05 0.120E-03 -.430E-04
   -.653E-02 -.157E+02 -.189E+01   0.653E-02 0.157E+02 0.193E+01   0.102E-02 0.603E-01 -.677E-01   -.691E-05 -.218E-03 0.276E-04
   0.125E-01 0.279E+02 -.104E+00   -.103E-01 -.278E+02 0.136E+00   0.249E-02 -.509E-01 -.727E-01   0.239E-06 0.167E-04 0.163E-05
   -.187E-02 -.151E+02 -.212E+01   0.860E-03 0.151E+02 0.208E+01   0.196E-02 0.535E-01 0.786E-01   -.148E-05 -.256E-03 0.391E-05
   0.223E+01 -.159E+03 -.603E+02   -.222E+01 0.158E+03 0.617E+02   -.115E-01 0.139E+01 -.132E+01   -.395E-04 -.503E-03 0.776E-03
   0.231E+01 0.163E+03 0.431E+02   -.230E+01 -.161E+03 -.445E+02   -.791E-02 -.138E+01 0.135E+01   -.269E-03 0.490E-03 -.668E-03
   0.265E+01 -.162E+03 0.499E+02   -.263E+01 0.160E+03 -.512E+02   -.153E-01 0.136E+01 0.133E+01   0.300E-03 0.459E-03 0.269E-03
   0.248E+01 0.159E+03 -.604E+02   -.246E+01 -.157E+03 0.617E+02   -.189E-01 -.137E+01 -.134E+01   0.192E-04 -.602E-03 -.700E-03
   0.205E+00 0.112E+03 -.311E+00   -.183E+00 -.112E+03 -.196E+00   -.241E-01 0.315E+00 0.518E+00   -.826E-04 0.796E-03 0.156E-03
   0.184E+00 -.991E+02 -.867E+01   -.156E+00 0.995E+02 0.921E+01   -.256E-01 -.313E+00 -.546E+00   -.641E-04 -.123E-02 -.230E-03
   0.305E+00 0.112E+03 -.226E+01   -.282E+00 -.113E+03 0.276E+01   -.228E-01 0.333E+00 -.516E+00   0.438E-04 0.122E-02 0.625E-04
   0.226E+00 -.958E+02 -.520E+01   -.199E+00 0.961E+02 0.465E+01   -.221E-01 -.308E+00 0.546E+00   0.792E-04 -.113E-02 0.308E-03
   -.287E-01 -.608E+02 -.235E+01   0.164E-01 0.607E+02 0.239E+01   0.108E-01 0.498E-01 0.209E-01   -.133E-04 -.629E-03 -.811E-04
   0.439E-01 0.714E+02 -.212E+01   -.449E-01 -.713E+02 0.207E+01   0.721E-02 -.782E-01 0.144E-01   0.642E-04 0.701E-03 -.104E-03
   0.195E-01 -.615E+02 -.293E+00   -.271E-01 0.614E+02 0.259E+00   0.549E-02 0.693E-01 -.141E-01   0.190E-04 -.536E-03 0.707E-04
   0.268E-01 0.706E+02 -.248E+01   -.383E-01 -.705E+02 0.253E+01   0.137E-01 -.927E-01 -.569E-02   -.312E-04 0.568E-03 -.147E-03
   0.792E-02 0.276E+02 0.170E+01   -.689E-02 -.275E+02 -.174E+01   0.184E-02 -.431E-01 0.702E-01   0.818E-04 0.144E-03 0.554E-04
   0.603E-02 -.160E+02 0.173E+01   -.690E-02 0.160E+02 -.169E+01   0.911E-03 0.590E-01 -.698E-01   0.540E-04 -.300E-03 -.685E-05
   -.215E-01 0.275E+02 0.161E+01   0.185E-01 -.275E+02 -.158E+01   0.416E-02 -.549E-01 -.703E-01   0.115E-04 0.143E-03 0.981E-04
   -.146E-01 -.164E+02 0.823E+00   0.133E-01 0.164E+02 -.858E+00   0.117E-02 0.595E-01 0.684E-01   0.150E-04 -.238E-03 -.461E-04
   0.380E+01 -.149E+03 -.365E+02   -.377E+01 0.147E+03 0.378E+02   -.390E-01 0.136E+01 -.130E+01   0.279E-03 0.183E-02 -.381E-03
   0.281E+01 0.163E+03 0.592E+02   -.279E+01 -.162E+03 -.605E+02   -.278E-01 -.137E+01 0.130E+01   -.472E-05 -.597E-03 0.383E-03
   0.298E+01 -.138E+03 0.656E+02   -.295E+01 0.137E+03 -.670E+02   -.266E-01 0.139E+01 0.136E+01   -.704E-04 0.889E-03 0.469E-04
   0.262E+01 0.166E+03 -.469E+02   -.260E+01 -.165E+03 0.482E+02   -.284E-01 -.138E+01 -.135E+01   0.505E-03 0.144E-03 -.482E-04
   0.238E+00 0.108E+03 0.635E+01   -.221E+00 -.109E+03 -.689E+01   -.191E-01 0.315E+00 0.528E+00   0.219E-03 0.885E-03 0.370E-03
   0.483E+00 -.100E+03 0.384E+01   -.451E+00 0.101E+03 -.330E+01   -.266E-01 -.262E+00 -.534E+00   0.105E-03 -.575E-03 -.473E-03
   -.597E-01 0.106E+03 0.186E+01   0.709E-01 -.107E+03 -.135E+01   -.127E-01 0.333E+00 -.518E+00   0.106E-03 0.824E-03 -.263E-03
   0.203E+00 -.103E+03 0.492E+01   -.175E+00 0.103E+03 -.545E+01   -.283E-01 -.302E+00 0.522E+00   -.106E-03 -.762E-03 0.254E-03
   0.432E-01 -.586E+02 0.340E+01   -.518E-01 0.586E+02 -.339E+01   0.792E-02 0.419E-01 0.277E-01   0.102E-03 -.711E-03 -.394E-04
   0.124E+00 0.714E+02 0.218E+01   -.119E+00 -.713E+02 -.221E+01   0.473E-02 -.508E-01 -.113E-01   0.627E-04 0.845E-03 -.117E-03
   -.131E-01 -.571E+02 0.346E+01   0.772E-02 0.570E+02 -.352E+01   0.735E-02 0.931E-01 0.128E-01   0.956E-04 -.464E-03 0.298E-03
   -.206E-02 0.721E+02 0.103E+01   -.120E-01 -.720E+02 -.980E+00   0.177E-01 -.898E-01 -.189E-01   0.855E-04 0.584E-03 -.525E-04
   0.638E-02 0.275E+02 -.792E+00   -.761E-02 -.275E+02 0.755E+00   0.430E-02 -.604E-01 0.664E-01   0.145E-04 0.101E-03 0.470E-04
   0.134E-01 -.142E+02 0.259E+00   -.144E-01 0.141E+02 -.218E+00   0.115E-02 0.551E-01 -.671E-01   0.591E-04 -.349E-03 -.607E-04
   -.347E-02 0.276E+02 -.141E+01   0.142E-02 -.276E+02 0.145E+01   0.385E-02 -.592E-01 -.639E-01   0.101E-04 0.341E-04 0.820E-04
   -.119E-01 -.144E+02 0.122E+01   0.105E-01 0.144E+02 -.125E+01   0.141E-02 0.624E-01 0.663E-01   0.227E-04 -.294E-03 -.162E-03
   0.490E+01 -.134E+03 -.579E+02   -.488E+01 0.132E+03 0.592E+02   -.267E-01 0.138E+01 -.130E+01   0.892E-04 0.204E-02 -.760E-03
   0.333E+01 0.150E+03 0.520E+02   -.331E+01 -.149E+03 -.533E+02   -.154E-01 -.137E+01 0.131E+01   -.330E-03 -.715E-03 0.151E-03
   0.367E+01 -.136E+03 0.381E+02   -.364E+01 0.134E+03 -.394E+02   -.258E-01 0.137E+01 0.132E+01   0.517E-04 0.132E-02 0.271E-04
   0.257E+01 0.150E+03 -.461E+02   -.255E+01 -.149E+03 0.474E+02   -.279E-01 -.137E+01 -.134E+01   0.358E-04 -.323E-03 -.185E-04
   0.437E+00 0.105E+03 -.354E-01   -.410E+00 -.105E+03 -.503E+00   -.290E-01 0.307E+00 0.539E+00   0.240E-04 0.841E-03 0.595E-03
   0.714E+00 -.892E+02 -.116E+01   -.689E+00 0.895E+02 0.171E+01   -.194E-01 -.322E+00 -.534E+00   0.145E-03 -.581E-03 -.720E-03
   0.321E+00 0.106E+03 -.594E+01   -.288E+00 -.106E+03 0.645E+01   -.348E-01 0.318E+00 -.521E+00   0.303E-05 0.884E-03 -.144E-03
   0.319E+00 -.902E+02 0.665E+01   -.293E+00 0.905E+02 -.714E+01   -.247E-01 -.302E+00 0.491E+00   -.488E-04 -.572E-03 -.204E-03
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 -----------------------------------------------------------------------------------------------
   0.465E+03 0.141E-01 -.153E+01   -.256E-12 0.200E-11 -.711E-12   -.465E+03 0.116E+00 0.166E+01   -.225E-02 0.863E-02 -.147E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002040     -0.004774      0.035010
      0.00000     12.39458      3.05075         0.000413      0.015385     -0.035836
      1.93346     10.46111      5.78509         0.001864     -0.012914     -0.038892
      1.93346     12.39458      1.68358        -0.000116      0.016096      0.032616
      0.03504     18.25107      4.41439        -0.000740     -0.017613     -0.014437
      0.03790      4.60141      3.05340         0.000125      0.009458      0.024658
      1.96850     18.24910      5.80086        -0.002227     -0.007244     -0.020224
      1.97358      4.60501      1.67305        -0.008367      0.005615     -0.006579
      0.01448      6.58250      4.40176        -0.007810      0.000407     -0.002142
      0.00061     16.26993      3.06587         0.003190      0.007009      0.003927
      1.94650      6.58642      5.79721        -0.002390      0.002797     -0.007555
      1.93334     16.26664      1.67153         0.003487      0.013033     -0.002965
      0.00000     14.32804      4.41792         0.000052     -0.005791      0.036940
      0.00000      8.52765      3.05075         0.010753      0.005589     -0.036499
      1.93346     14.32804      5.78509        -0.003867     -0.022284     -0.044632
      1.93346      8.52765      1.68358         0.001939      0.013342      0.032861
      0.00000     10.46111      9.88659         0.003816     -0.014126      0.032402
      0.00000     12.39458      8.51942         0.000089      0.015450     -0.031256
      1.93346     10.46111     11.25376         0.001482     -0.016900     -0.029977
      1.93346     12.39458      7.15225         0.000798      0.016986      0.036070
      0.03026     18.24869      9.88128        -0.005561     -0.012858     -0.015877
      0.04006      4.60748      8.52742         0.006683      0.008134      0.001481
      1.96589     18.24495     11.26351         0.001598     -0.010903      0.002918
      1.97344      4.60739      7.14081        -0.005751      0.000496     -0.000777
      0.00376      6.58625      9.87311         0.003054     -0.002272     -0.007232
      0.00011     16.27020      8.53487         0.005015     -0.007489      0.011994
      1.93800      6.58667     11.26562         0.000058     -0.006062      0.000053
      1.93300     16.26693      7.14076         0.002875      0.012158      0.006559
      0.00000     14.32804      9.88659        -0.000368     -0.015411      0.040494
      0.00000      8.52765      8.51942        -0.001873      0.014960     -0.029632
      1.93346     14.32804     11.25376        -0.002045     -0.032449     -0.038901
      1.93346      8.52765      7.15225         0.005996      0.018463      0.035675
      0.00000     10.46111     15.35526         0.001089     -0.015297      0.042700
      0.00000     12.39458     13.98809         0.000939      0.016767     -0.036318
      1.93346     10.46111      0.31642         0.004586     -0.007120     -0.040746
      1.93346     12.39458     12.62092         0.000876      0.013485      0.038848
      0.03328     18.24458     15.34348        -0.002478     -0.004963      0.016138
      0.03985      4.60466     13.99606        -0.000120      0.004206      0.007190
      1.96675     18.24516      0.32465         0.005679     -0.015818      0.000240
      1.97309      4.60592     12.60894         0.000580      0.005023     -0.006181
      0.00818      6.58430     15.34061        -0.002086      0.007333      0.010109
     -0.00070     16.26622     14.00139         0.002722      0.001220     -0.008583
      1.94112      6.58527      0.32977        -0.000382      0.003786     -0.009697
      1.93239     16.26655     12.60790         0.004472     -0.001210      0.003679
      0.00000     14.32804     15.35526        -0.001648     -0.032507      0.054371
      0.00000      8.52765     13.98809         0.006159      0.011372     -0.036968
      1.93346     14.32804      0.31642        -0.002167     -0.018384     -0.049198
      1.93346      8.52765     12.62092         0.002137      0.009939      0.043732
      3.86693     10.46111      4.41792         0.002873     -0.001455      0.027017
      3.86693     12.39458      3.05075         0.000021      0.013351     -0.028756
      5.80039     10.46111      5.78509         0.001097     -0.013526     -0.039765
      5.80039     12.39458      1.68358        -0.000210      0.015988      0.032458
      3.90263     18.24460      4.41081        -0.010293     -0.010112     -0.001192
      3.90701      4.61216      3.06130        -0.006408     -0.004809      0.004350
      5.83455     18.25044      5.80104         0.003331      0.007337     -0.008942
      5.83715      4.60504      1.67010        -0.005329      0.001075     -0.008420
      3.88163      6.58957      4.40687        -0.002182     -0.000432     -0.011524
      3.86743     16.26520      3.06359         0.004966      0.022393      0.006749
      5.81589      6.58581      5.79751        -0.001469      0.001213     -0.007854
      5.80186     16.26685      1.67183        -0.001142      0.011732     -0.004494
      3.86693     14.32804      4.41792        -0.000632     -0.024047      0.039718
      3.86693      8.52765      3.05075         0.009710      0.030914     -0.035802
      5.80039     14.32804      5.78509         0.002011     -0.014574     -0.042693
      5.80039      8.52765      1.68358         0.003655      0.014772      0.032985
      3.86693     10.46111      9.88659         0.002998     -0.013240      0.029190
      3.86693     12.39458      8.51942         0.000220      0.013179     -0.027121
      5.80039     10.46111     11.25376         0.001730     -0.017186     -0.031233
      5.80039     12.39458      7.15225         0.000010      0.017259      0.036915
      3.89934     18.24270      9.87642        -0.009852     -0.010673     -0.004104
      3.90877      4.60975      8.52568         0.001976     -0.003924      0.007422
      5.83020     18.24532     11.26611         0.005410     -0.004675     -0.002401
      5.84264      4.60445      7.13892        -0.008538      0.000980     -0.009682
      3.87232      6.58699      9.87221        -0.002409     -0.000740      0.001254
      3.86680     16.26591      8.53164         0.005398     -0.008615      0.014644
      5.80491      6.58564     11.26770        -0.001920      0.002744     -0.006836
      5.80148     16.26756      7.14157         0.000425      0.011284     -0.002464
      3.86693     14.32804      9.88659        -0.000652     -0.029860      0.040953
      3.86693      8.52765      8.51942         0.002346      0.019328     -0.032700
      5.80039     14.32804     11.25376        -0.001290     -0.026447     -0.038999
      5.80039      8.52765      7.15225         0.014229      0.016540      0.034635
      3.86693     10.46111     15.35526         0.000842     -0.014430      0.041001
      3.86693     12.39458     13.98809         0.000530      0.015851     -0.034457
      5.80039     10.46111      0.31642         0.003317     -0.006732     -0.040403
      5.80039     12.39458     12.62092         0.000291      0.013921      0.040295
      3.90198     18.24375     15.34511        -0.006984     -0.003465      0.011082
      3.90600      4.60652     13.99646        -0.008544      0.002048      0.005908
      5.83539     18.24667      0.32690        -0.001339     -0.010360      0.006970
      5.84010      4.60523     12.61039        -0.005461      0.000307     -0.005813
      3.87417      6.58570     15.34067         0.001434      0.006843      0.012074
      3.86511     16.26577     14.00164         0.013703      0.004117     -0.009405
      5.80812      6.58660      0.32819        -0.003171     -0.003871     -0.005300
      5.79942     16.26667     12.60892        -0.000213     -0.004422      0.007541
      3.86693     14.32804     15.35526        -0.003249     -0.033620      0.055866
      3.86693      8.52765     13.98809         0.003628      0.019329     -0.039560
      5.80039     14.32804      0.31642         0.002585     -0.014065     -0.048743
      5.80039      8.52765     12.62092         0.001592      0.009898      0.047456
      7.42306     24.91238      8.58865         0.035442     -0.016098      0.038286
      0.11895      3.28897      4.12048         0.025317      0.020119      0.006147
      2.05358      3.29782      0.59964         0.014022      0.007855     -0.012123
      0.12193      3.30395      9.60440        -0.009383     -0.003212      0.008413
      2.04944      3.30200      6.06456         0.011486      0.010527     -0.015465
      0.12010      3.30082     15.07380         0.005059      0.006242      0.000359
      2.05532      3.30255     11.53144         0.009082      0.007713      0.004271
      3.98619      3.31268      4.14340        -0.003859     -0.016188     -0.002060
      5.91581      3.29823      0.59618         0.022890      0.014261      0.012998
      3.99083      3.30978      9.60721         0.001171     -0.005588     -0.011697
      5.92005      3.29907      6.06350         0.014211      0.018461      0.012472
      3.98270      3.30449     15.07595        -0.000536     -0.000140      0.006178
      5.91961      3.30312     11.53172         0.020205      0.007224      0.009768
      0.11862     19.55753      3.34024        -0.001234     -0.015931     -0.010924
      2.04937     19.55531      6.87512         0.004497     -0.013600      0.013851
      0.11143     19.55522      8.80727         0.009680      0.001905      0.001707
      2.05073     19.54584     12.34328        -0.005153      0.001575      0.011606
      0.11547     19.54827     14.26654        -0.011902      0.001041     -0.019599
      2.04848     19.54950      1.40090        -0.007990     -0.008552      0.021403
      3.98402     19.54233      3.32634        -0.022074      0.001846     -0.009470
      5.91355     19.56008      6.87292        -0.009746     -0.025328      0.004923
      3.98368     19.54250      8.79527        -0.016945      0.013469     -0.009972
      5.91147     19.55085     12.34088         0.002908      0.003612      0.005898
      3.98304     19.54645     14.26663        -0.016331     -0.005237     -0.015675
      5.91608     19.55108      1.40278        -0.003171     -0.014308      0.007013
      7.09639      3.20847      4.76993        -0.022234      0.005950      0.025141
      1.29720      3.22042     -0.05244        -0.008133      0.005300     -0.001569
      7.09574      3.22622     10.25258         0.009762      0.001608      0.006106
      1.29539      3.22525      5.41039        -0.016876     -0.002101      0.001370
      7.09544      3.22236     15.72297        -0.005556      0.004335      0.006307
      1.29815      3.22740     10.88007        -0.011355     -0.004658     -0.010893
      3.22627      3.23678      4.79216         0.001499     -0.005760      0.003293
      5.15980      3.22202     -0.05599        -0.018918      0.003717     -0.015770
      3.23180      3.23436     10.25641        -0.010917     -0.010003      0.013078
      5.15977      3.22330      5.41561        -0.001102      0.009871     -0.015597
      3.22679      3.23106     15.73023         0.003978     -0.001343     -0.010533
      5.16237      3.23069     10.87989        -0.012236     -0.002869     -0.015557
      7.09488     19.63526      2.69046        -0.003395     -0.000891     -0.011622
      1.29342     19.63421      7.52730        -0.008723      0.002021     -0.001317
      7.09040     19.63285      8.15393        -0.009653     -0.005413     -0.008899
      1.29323     19.62087     12.99523        -0.001910      0.005839     -0.001089
      7.09059     19.62661     13.61677         0.007109     -0.002780     -0.001525
      1.29374     19.62352      2.05544        -0.003471      0.009962     -0.003161
      3.22546     19.61441      2.67462         0.015457      0.010760      0.009656
      5.15729     19.62838      7.52799         0.006175      0.000861     -0.003722
      3.22542     19.62166      8.14354         0.009913      0.001099      0.014586
      5.15632     19.62377     12.99602        -0.003445      0.002486      0.000348
      3.22577     19.61769     13.61324         0.007418      0.008539      0.004863
      5.15896     19.62112      2.05600         0.005766      0.006212     -0.000438
      6.96106     26.97721     10.45743        -0.023914     -0.011948      0.001835
      5.40862     26.30564     11.03639        -0.001710     -0.003941     -0.009798
      6.90307     26.03987     11.97421        -0.011360      0.006816     -0.023503
      6.73647     23.62946     11.89238        -0.011560     -0.006695     -0.025783
      5.22837     23.62485     10.93939        -0.003670      0.002933     -0.011585
      6.68449     22.79492     10.31762        -0.016253      0.003410     -0.011338
      6.60266     27.13046      7.03898        -0.018613     -0.000256      0.016038
      6.20895     26.32379      5.49910        -0.007734      0.007521      0.013443
      4.95354     26.49875      6.75475         0.028207     -0.020922      0.014119
      4.77204     23.81652      6.65113         0.037616      0.016741      0.011938
      6.04368     23.92180      5.40382        -0.008097     -0.006804      0.007707
      6.32058     22.94938      6.87047        -0.016695     -0.004047      0.016258
      0.54657     26.13581      8.55356         0.013993     -0.008888     -0.001712
      0.37467     23.59026      8.45700         0.009759      0.010348      0.001030
      6.78735     24.89539     10.20256         0.023850     -0.013764     -0.031517
      6.46832     25.03201      7.14809        -0.046137      0.012846     -0.028146
      6.49538     26.10774     10.94652         0.012834      0.007768     -0.002087
      6.33230     23.68390     10.86237         0.014703      0.014637     -0.000059
      6.03292     26.30190      6.59202        -0.001913     -0.000491      0.007346
      5.86883     23.88033      6.49618        -0.013712     -0.000922      0.007077
 -----------------------------------------------------------------------------------
    total drift:                                0.012930      0.138356      0.111459


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7943532310 eV

  energy  without entropy=     -902.8842607180  energy(sigma->0) =     -902.82432239
 
 d Force = 0.1336047E-02[ 0.607E-03, 0.207E-02]  d Energy = 0.1297625E-02 0.384E-04
 d Force = 0.7324548E+01[ 0.733E+01, 0.732E+01]  d Ewald  = 0.7324547E+01 0.135E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001298  1 .order   -0.001336   -0.002065   -0.000607
  (g-gl).g = 0.288E-02      g.g   = 0.313E-02  gl.gl    = 0.339E-02
 g(Force)  = 0.313E-02   g(Stress)= 0.000E+00 ortho     = 0.292E-04
 gamma     =   0.84859
 trial     =   0.65511
 opt step  =   0.92777  (harmonic =   0.92777) maximal distance =0.01199485
 next E    =  -902.794518   (d E  =  -0.00146)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  148(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2801557E-04  (-0.9739569E-02)
 number of electron     595.9999720 magnetization 
 augmentation part       -4.7278149 magnetization 

  free energy =  -0.902794323185E+03  energy without entropy=  -0.902883555596E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  148(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1750848E-03  (-0.2081277E-03)
 number of electron     595.9999720 magnetization 
 augmentation part       -4.7274691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9238
  0.9238

  free energy =  -0.902794498269E+03  energy without entropy=  -0.902885526456E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  148(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.8410607E-05  (-0.1494186E-04)
 number of electron     595.9999720 magnetization 
 augmentation part       -4.7287849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8686
  1.3136  0.4236

  free energy =  -0.902794506680E+03  energy without entropy=  -0.902882390939E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  148(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.3491507E-04  (-0.7091532E-05)
 number of electron     595.9999720 magnetization 
 augmentation part       -4.7275367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1930
  2.2596  0.9816  0.3379

  free energy =  -0.902794471765E+03  energy without entropy=  -0.902884915829E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  148(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.1627348E-05  (-0.2903880E-05)
 number of electron     595.9999720 magnetization 
 augmentation part       -4.7275367 magnetization 

  free energy =  -0.902794470138E+03  energy without entropy=  -0.902884291956E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6462       2 -87.6458       3 -87.6451       4 -87.6445       5 -88.0227
       6 -88.0225       7 -88.0224       8 -88.0215       9 -87.6336      10 -87.6313
      11 -87.6309      12 -87.6288      13 -87.6534      14 -87.6557      15 -87.6546
      16 -87.6547      17 -87.6437      18 -87.6443      19 -87.6430      20 -87.6444
      21 -88.0216      22 -88.0224      23 -88.0202      24 -88.0254      25 -87.6296
      26 -87.6290      27 -87.6300      28 -87.6296      29 -87.6521      30 -87.6527
      31 -87.6507      32 -87.6555      33 -87.6446      34 -87.6441      35 -87.6443
      36 -87.6430      37 -88.0204      38 -88.0241      39 -88.0199      40 -88.0217
      41 -87.6293      42 -87.6282      43 -87.6293      44 -87.6277      45 -87.6529
      46 -87.6533      47 -87.6532      48 -87.6527      49 -87.6431      50 -87.6436
      51 -87.6448      52 -87.6448      53 -88.0209      54 -88.0210      55 -88.0216
      56 -88.0217      57 -87.6270      58 -87.6272      59 -87.6289      60 -87.6279
      61 -87.6515      62 -87.6519      63 -87.6555      64 -87.6550      65 -87.6434
      66 -87.6428      67 -87.6440      68 -87.6447      69 -88.0197      70 -88.0219
      71 -88.0203      72 -88.0200      73 -87.6290      74 -87.6245      75 -87.6303
      76 -87.6307      77 -87.6501      78 -87.6531      79 -87.6520      80 -87.6543
      81 -87.6437      82 -87.6438      83 -87.6444      84 -87.6438      85 -88.0170
      86 -88.0208      87 -88.0175      88 -88.0225      89 -87.6273      90 -87.6267
      91 -87.6291      92 -87.6282      93 -87.6529      94 -87.6521      95 -87.6538
      96 -87.6533      97 -86.2271      98 -74.8255      99 -74.8260     100 -74.8256
     101 -74.8317     102 -74.8224     103 -74.8202     104 -74.8151     105 -74.8162
     106 -74.8203     107 -74.8065     108 -74.8140     109 -74.8174     110 -74.8250
     111 -74.8277     112 -74.8198     113 -74.8196     114 -74.8260     115 -74.8263
     116 -74.8178     117 -74.8179     118 -74.8164     119 -74.8184     120 -74.8172
     121 -74.8057     122 -38.2476     123 -38.2217     124 -38.2145     125 -38.2372
     126 -38.2209     127 -38.2166     128 -38.2054     129 -38.2162     130 -38.2147
     131 -38.2037     132 -38.1987     133 -38.2117     134 -38.2295     135 -38.2229
     136 -38.2256     137 -38.2045     138 -38.2112     139 -38.2191     140 -38.1984
     141 -38.1956     142 -38.1878     143 -38.2010     144 -38.1935     145 -38.1933
     146 -34.9776     147 -34.6987     148 -34.7663     149 -34.7613     150 -34.6902
     151 -34.9683     152 -34.9768     153 -34.7671     154 -34.6833     155 -34.6700
     156 -34.7606     157 -34.9643     158 -33.4547     159 -33.4603     160 -66.0429
     161 -66.0468     162 -52.1167     163 -52.1096     164 -52.1107     165 -52.1053
 
 
 
 E-fermi :   2.2559     XC(G=0):  -6.8067     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4981      2.00000
      2     -19.4970      2.00000
      3     -19.4698      2.00000
      4     -19.4686      2.00000
      5     -19.4654      2.00000
      6     -19.4647      2.00000
      7     -19.0185      2.00000
      8     -19.0161      2.00000
      9     -19.0149      2.00000
     10     -19.0144      2.00000
     11     -19.0138      2.00000
     12     -19.0136      2.00000
     13     -19.0130      2.00000
     14     -19.0115      2.00000
     15     -19.0108      2.00000
     16     -19.0090      2.00000
     17     -19.0086      2.00000
     18     -19.0074      2.00000
     19     -18.6094      2.00000
     20     -18.6065      2.00000
     21     -18.6050      2.00000
     22     -18.6026      2.00000
     23     -18.5669      2.00000
     24     -18.5629      2.00000
     25     -15.4304      2.00000
     26     -15.2017      2.00000
     27     -10.5240      2.00000
     28     -10.4670      2.00000
     29     -10.2389      2.00000
     30      -9.9047      2.00000
     31      -9.7694      2.00000
     32      -9.7690      2.00000
     33      -9.4552      2.00000
     34      -9.4548      2.00000
     35      -9.4407      2.00000
     36      -9.0366      2.00000
     37      -9.0359      2.00000
     38      -8.9262      2.00000
     39      -8.7508      2.00000
     40      -8.6185      2.00000
     41      -8.6168      2.00000
     42      -8.3987      2.00000
     43      -8.3986      2.00000
     44      -8.3544      2.00000
     45      -8.2856      2.00000
     46      -8.2829      2.00000
     47      -8.2615      2.00000
     48      -8.2612      2.00000
     49      -8.1217      2.00000
     50      -8.1209      2.00000
     51      -8.1204      2.00000
     52      -8.1200      2.00000
     53      -8.1170      2.00000
     54      -8.1099      2.00000
     55      -8.1092      2.00000
     56      -8.0406      2.00000
     57      -8.0393      2.00000
     58      -8.0232      2.00000
     59      -8.0227      2.00000
     60      -8.0215      2.00000
     61      -8.0199      2.00000
     62      -8.0187      2.00000
     63      -8.0182      2.00000
     64      -7.8120      2.00000
     65      -7.8111      2.00000
     66      -7.8107      2.00000
     67      -7.8101      2.00000
     68      -7.7862      2.00000
     69      -7.7844      2.00000
     70      -7.6841      2.00000
     71      -7.4325      2.00000
     72      -7.4318      2.00000
     73      -7.3959      2.00000
     74      -7.3954      2.00000
     75      -7.3953      2.00000
     76      -7.3950      2.00000
     77      -7.1949      2.00000
     78      -7.1942      2.00000
     79      -7.1851      2.00000
     80      -7.1830      2.00000
     81      -6.9943      2.00000
     82      -6.9866      2.00000
     83      -6.9764      2.00000
     84      -6.8793      2.00000
     85      -6.8785      2.00000
     86      -6.7767      2.00000
     87      -6.7759      2.00000
     88      -6.7754      2.00000
     89      -6.7748      2.00000
     90      -6.4480      2.00000
     91      -6.1838      2.00000
     92      -6.1815      2.00000
     93      -6.1503      2.00000
     94      -6.1494      2.00000
     95      -6.1272      2.00000
     96      -6.0871      2.00000
     97      -6.0861      2.00000
     98      -6.0486      2.00000
     99      -6.0476      2.00000
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    298       2.0936      1.98570
    299       2.5001     -0.07091
    300       2.5018     -0.07091
    301       2.7652     -0.00188
    302       2.7658     -0.00185
    303       3.0163     -0.00000
    304       3.0176     -0.00000
    305       3.3125     -0.00000
    306       3.3156     -0.00000
    307       3.3228     -0.00000
    308       3.3232     -0.00000
    309       3.3237     -0.00000
    310       3.3241     -0.00000
    311       3.4214     -0.00000
    312       3.4220     -0.00000
    313       3.4227     -0.00000
    314       3.4231     -0.00000
    315       3.6434     -0.00000
    316       3.6450     -0.00000
    317       3.6645     -0.00000
    318       3.6654     -0.00000
    319       3.6659     -0.00000
    320       3.6670     -0.00000
    321       3.6932     -0.00000
    322       3.6944     -0.00000
    323       3.6964     -0.00000
    324       3.7009     -0.00000
    325       3.7782     -0.00000
    326       3.7803     -0.00000
    327       3.7809     -0.00000
    328       3.7835     -0.00000
    329       4.0670     -0.00000
    330       4.0685     -0.00000
    331       4.0689     -0.00000
    332       4.0707     -0.00000
    333       4.1140     -0.00000
    334       4.1147     -0.00000
    335       4.2098     -0.00000
    336       4.2110     -0.00000
    337       4.2233     -0.00000
    338       4.2239     -0.00000
    339       4.4006     -0.00000
    340       4.4008     -0.00000
    341       4.4014     -0.00000
    342       4.4018     -0.00000
    343       4.4952     -0.00000
    344       4.4959     -0.00000
    345       4.4961     -0.00000
    346       4.4966     -0.00000
    347       4.4986     -0.00000
    348       4.5005     -0.00000
    349       4.5495     -0.00000
    350       4.5500     -0.00000
    351       4.5509     -0.00000
    352       4.5517     -0.00000
    353       4.5884     -0.00000
    354       4.5931     -0.00000
    355       4.8265     -0.00000
    356       4.8270     -0.00000
    357       4.8289     -0.00000
    358       4.8298     -0.00000
    359       4.9571     -0.00000
    360       4.9577     -0.00000
    361       4.9969     -0.00000
    362       4.9971     -0.00000
    363       4.9976     -0.00000
    364       4.9980     -0.00000
    365       5.0021     -0.00000
    366       5.0035     -0.00000
    367       5.1272     -0.00000
    368       5.1299     -0.00000
    369       5.1321     -0.00000
    370       5.1334     -0.00000
    371       5.1479     -0.00000
    372       5.1528     -0.00000
    373       5.3155     -0.00000
    374       5.3186     -0.00000
    375       5.3642     -0.00000
    376       5.3646     -0.00000
    377       5.3652     -0.00000
    378       5.3658     -0.00000
    379       5.4179     -0.00000
    380       5.4186     -0.00000
    381       5.4200     -0.00000
    382       5.4205     -0.00000
    383       5.6525     -0.00000
    384       5.6536     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.415  36.863  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
 -0.000  -0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
 -0.000  -0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23580.04859-33600.92092 23901.17829    51.80378   -53.71664   100.16450
  Hartree 30438.26032-24446.15772 29679.90424    32.14683   -49.19580    71.43239
  E(xc)   -2173.64329 -2176.90267 -2170.68210     0.07152    -0.00041     0.06059
  Local  -61441.06652 50540.53881-60920.39041   -81.25059   103.01931  -169.57820
  n-local  2965.50932  2971.48985  2981.26983     0.51737     0.20128     0.76773
  augment  -398.35386  -385.43227  -397.54393    -0.13045     0.01061    -0.08305
  Kinetic  6761.15268  6812.57912  6612.86270    -3.01318    -0.49308    -2.70610
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7417473    -22.4547915    -51.0503866      0.1452685     -0.1747247      0.0578588
  in kB       -2.5468461     -9.9601905    -22.6442350      0.0644362     -0.0775020      0.0256642
  external PRESSURE =     -11.7170905 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.209E-02 0.276E+02 0.172E+01   0.117E-02 -.276E+02 -.174E+01   0.307E-02 -.512E-01 0.607E-01   -.486E-04 0.704E-04 0.892E-04
   -.598E-02 -.161E+02 0.172E+01   0.654E-02 0.160E+02 -.169E+01   0.461E-04 0.576E-01 -.626E-01   -.284E-04 0.492E-04 0.148E-04
   0.252E-01 0.275E+02 0.161E+01   -.250E-01 -.275E+02 -.158E+01   0.175E-02 -.570E-01 -.698E-01   -.858E-05 0.842E-05 0.316E-04
   0.141E-01 -.164E+02 0.821E+00   -.148E-01 0.164E+02 -.857E+00   0.526E-03 0.574E-01 0.688E-01   -.130E-04 0.127E-03 0.217E-04
   0.160E+01 -.148E+03 -.353E+02   -.158E+01 0.146E+03 0.367E+02   -.203E-01 0.132E+01 -.139E+01   -.284E-03 0.242E-03 0.373E-03
   0.248E+01 0.163E+03 0.579E+02   -.244E+01 -.162E+03 -.593E+02   -.316E-01 -.132E+01 0.143E+01   0.788E-04 -.468E-03 0.362E-03
   0.199E+01 -.142E+03 0.650E+02   -.202E+01 0.140E+03 -.664E+02   0.261E-01 0.139E+01 0.134E+01   0.801E-04 0.736E-03 0.154E-03
   0.226E+01 0.166E+03 -.469E+02   -.232E+01 -.165E+03 0.483E+02   0.519E-01 -.138E+01 -.138E+01   -.416E-03 0.504E-03 0.519E-03
   0.648E-01 0.109E+03 0.661E+01   -.622E-01 -.109E+03 -.709E+01   -.111E-01 0.289E+00 0.482E+00   -.128E-03 0.141E-03 -.605E-04
   0.160E+00 -.101E+03 0.373E+01   -.136E+00 0.101E+03 -.323E+01   -.209E-01 -.264E+00 -.493E+00   -.116E-03 -.191E-03 -.274E-05
   0.375E+00 0.107E+03 0.188E+01   -.348E+00 -.107E+03 -.136E+01   -.261E-01 0.327E+00 -.522E+00   -.573E-04 0.365E-03 0.819E-04
   0.425E+00 -.103E+03 0.484E+01   -.397E+00 0.103E+03 -.536E+01   -.250E-01 -.290E+00 0.524E+00   0.892E-04 -.372E-03 -.519E-05
   -.349E-01 -.587E+02 0.354E+01   0.269E-01 0.586E+02 -.350E+01   0.850E-02 0.748E-01 -.940E-02   -.476E-04 0.349E-04 0.109E-03
   0.106E+00 0.715E+02 0.198E+01   -.983E-01 -.714E+02 -.205E+01   0.362E-02 -.930E-01 0.315E-01   -.567E-05 0.693E-04 -.159E-03
   0.117E-01 -.571E+02 0.347E+01   -.269E-01 0.570E+02 -.352E+01   0.113E-01 0.761E-01 0.265E-02   -.372E-04 0.212E-04 0.105E-03
   0.584E-01 0.721E+02 0.105E+01   -.803E-01 -.720E+02 -.991E+00   0.238E-01 -.870E-01 -.207E-01   -.664E-04 -.139E-04 -.135E-03
   -.484E-02 0.275E+02 -.783E+00   0.616E-02 -.275E+02 0.750E+00   0.261E-02 -.541E-01 0.658E-01   -.279E-04 -.119E-03 -.528E-04
   -.151E-01 -.142E+02 0.255E+00   0.143E-01 0.141E+02 -.222E+00   0.102E-02 0.609E-01 -.633E-01   -.288E-04 0.183E-04 -.121E-03
   -.939E-03 0.276E+02 -.141E+01   -.301E-02 -.276E+02 0.145E+01   0.548E-02 -.570E-01 -.666E-01   -.336E-04 -.139E-03 -.366E-04
   0.123E-01 -.144E+02 0.121E+01   -.118E-01 0.144E+02 -.124E+01   0.530E-03 0.601E-01 0.676E-01   -.126E-04 0.759E-04 -.420E-04
   0.431E+00 -.131E+03 -.573E+02   -.422E+00 0.130E+03 0.587E+02   -.166E-01 0.136E+01 -.136E+01   0.630E-04 0.611E-03 -.726E-04
   0.192E+01 0.149E+03 0.517E+02   -.193E+01 -.148E+03 -.531E+02   0.141E-01 -.135E+01 0.134E+01   0.196E-03 0.273E-03 -.345E-03
   0.171E+01 -.140E+03 0.392E+02   -.172E+01 0.138E+03 -.405E+02   0.975E-02 0.135E+01 0.131E+01   -.402E-04 0.381E-03 -.506E-03
   0.223E+01 0.152E+03 -.462E+02   -.223E+01 -.150E+03 0.475E+02   -.866E-02 -.142E+01 -.136E+01   -.169E-03 -.198E-03 0.156E-03
   0.198E+00 0.105E+03 0.513E-01   -.166E+00 -.105E+03 -.564E+00   -.291E-01 0.303E+00 0.502E+00   0.303E-04 0.365E-03 0.182E-03
   -.154E+00 -.892E+02 -.124E+01   0.170E+00 0.895E+02 0.176E+01   -.114E-01 -.299E+00 -.505E+00   -.271E-04 -.198E-03 -.243E-03
   0.261E+00 0.106E+03 -.586E+01   -.240E+00 -.107E+03 0.638E+01   -.196E-01 0.308E+00 -.510E+00   -.564E-04 0.326E-03 -.124E-03
   0.364E+00 -.909E+02 0.647E+01   -.322E+00 0.912E+02 -.699E+01   -.394E-01 -.304E+00 0.519E+00   0.495E-04 -.303E-03 -.487E-04
   -.688E-01 -.553E+02 -.153E+01   0.612E-01 0.552E+02 0.157E+01   0.750E-02 0.677E-01 -.456E-02   0.193E-04 -.113E-03 -.306E-04
   -.285E-01 0.689E+02 0.240E+00   0.276E-02 -.688E+02 -.286E+00   0.241E-01 -.767E-01 0.173E-01   -.104E-04 0.945E-04 0.257E-04
   -.311E-01 -.564E+02 -.277E+01   0.172E-01 0.563E+02 0.273E+01   0.119E-01 0.477E-01 -.695E-02   -.556E-04 -.261E-04 0.180E-03
   0.142E+00 0.692E+02 0.127E+01   -.137E+00 -.691E+02 -.122E+01   0.734E-03 -.817E-01 -.147E-01   -.775E-04 0.152E-03 0.317E-04
   -.663E-02 0.279E+02 -.103E+01   0.307E-02 -.278E+02 0.996E+00   0.465E-02 -.602E-01 0.758E-01   0.636E-05 -.193E-04 0.341E-05
   -.652E-02 -.157E+02 -.189E+01   0.652E-02 0.157E+02 0.193E+01   0.106E-02 0.598E-01 -.681E-01   -.134E-04 0.163E-03 0.543E-04
   0.125E-01 0.279E+02 -.102E+00   -.103E-01 -.278E+02 0.134E+00   0.256E-02 -.508E-01 -.726E-01   -.271E-04 -.104E-03 0.256E-04
   -.236E-02 -.151E+02 -.212E+01   0.127E-02 0.151E+02 0.208E+01   0.216E-02 0.534E-01 0.787E-01   -.285E-04 0.130E-03 0.536E-04
   0.224E+01 -.159E+03 -.603E+02   -.223E+01 0.158E+03 0.616E+02   -.147E-01 0.139E+01 -.133E+01   -.116E-03 -.144E-02 0.109E-02
   0.228E+01 0.163E+03 0.431E+02   -.228E+01 -.161E+03 -.444E+02   -.799E-02 -.138E+01 0.136E+01   -.252E-03 0.475E-03 -.478E-03
   0.265E+01 -.162E+03 0.499E+02   -.263E+01 0.160E+03 -.512E+02   -.139E-01 0.137E+01 0.134E+01   0.119E-03 -.752E-03 -.264E-03
   0.248E+01 0.159E+03 -.603E+02   -.246E+01 -.157E+03 0.617E+02   -.179E-01 -.137E+01 -.134E+01   -.645E-05 -.232E-04 -.363E-03
   0.199E+00 0.112E+03 -.298E+00   -.177E+00 -.112E+03 -.209E+00   -.238E-01 0.313E+00 0.514E+00   -.405E-04 0.341E-03 0.604E-04
   0.176E+00 -.992E+02 -.868E+01   -.148E+00 0.995E+02 0.922E+01   -.242E-01 -.307E+00 -.542E+00   -.416E-04 -.648E-03 0.238E-04
   0.310E+00 0.112E+03 -.225E+01   -.286E+00 -.113E+03 0.275E+01   -.243E-01 0.326E+00 -.516E+00   -.746E-04 0.635E-03 0.135E-03
   0.230E+00 -.958E+02 -.519E+01   -.202E+00 0.961E+02 0.465E+01   -.248E-01 -.300E+00 0.541E+00   -.132E-04 -.574E-03 0.196E-03
   -.289E-01 -.608E+02 -.236E+01   0.164E-01 0.607E+02 0.239E+01   0.109E-01 0.485E-01 0.219E-01   0.738E-05 0.906E-04 -.846E-04
   0.456E-01 0.714E+02 -.212E+01   -.460E-01 -.713E+02 0.207E+01   0.680E-02 -.796E-01 0.151E-01   0.403E-04 0.115E-03 -.658E-04
   0.208E-01 -.615E+02 -.286E+00   -.281E-01 0.614E+02 0.252E+00   0.492E-02 0.675E-01 -.152E-01   -.195E-04 0.992E-04 0.391E-04
   0.242E-01 0.706E+02 -.248E+01   -.360E-01 -.705E+02 0.253E+01   0.138E-01 -.925E-01 -.516E-02   -.641E-04 0.171E-04 -.150E-03
   0.831E-02 0.276E+02 0.170E+01   -.724E-02 -.275E+02 -.174E+01   0.183E-02 -.430E-01 0.702E-01   0.521E-04 -.346E-05 0.847E-04
   0.643E-02 -.160E+02 0.173E+01   -.724E-02 0.160E+02 -.169E+01   0.944E-03 0.591E-01 -.698E-01   0.343E-04 0.823E-04 0.639E-05
   -.224E-01 0.275E+02 0.161E+01   0.194E-01 -.275E+02 -.158E+01   0.416E-02 -.548E-01 -.706E-01   0.964E-05 -.702E-05 0.527E-04
   -.153E-01 -.164E+02 0.824E+00   0.139E-01 0.164E+02 -.860E+00   0.118E-02 0.595E-01 0.684E-01   0.190E-04 0.128E-03 0.351E-04
   0.378E+01 -.149E+03 -.365E+02   -.375E+01 0.147E+03 0.378E+02   -.387E-01 0.135E+01 -.130E+01   0.240E-03 0.546E-03 0.328E-03
   0.278E+01 0.163E+03 0.592E+02   -.276E+01 -.162E+03 -.605E+02   -.258E-01 -.138E+01 0.130E+01   -.885E-04 0.459E-03 -.269E-03
   0.297E+01 -.138E+03 0.656E+02   -.294E+01 0.137E+03 -.670E+02   -.299E-01 0.138E+01 0.135E+01   -.314E-04 0.649E-03 0.151E-03
   0.264E+01 0.166E+03 -.468E+02   -.261E+01 -.165E+03 0.482E+02   -.336E-01 -.139E+01 -.136E+01   0.451E-03 0.262E-03 -.454E-05
   0.246E+00 0.108E+03 0.635E+01   -.228E+00 -.109E+03 -.689E+01   -.226E-01 0.311E+00 0.522E+00   0.110E-03 0.574E-03 0.190E-03
   0.481E+00 -.100E+03 0.384E+01   -.450E+00 0.101E+03 -.330E+01   -.268E-01 -.257E+00 -.529E+00   0.986E-04 -.282E-03 -.236E-03
   -.634E-01 0.106E+03 0.184E+01   0.732E-01 -.107E+03 -.133E+01   -.131E-01 0.327E+00 -.512E+00   0.932E-04 0.441E-03 -.899E-04
   0.191E+00 -.103E+03 0.493E+01   -.166E+00 0.103E+03 -.546E+01   -.279E-01 -.296E+00 0.520E+00   -.836E-04 -.242E-03 0.949E-04
   0.448E-01 -.586E+02 0.339E+01   -.534E-01 0.586E+02 -.338E+01   0.794E-02 0.427E-01 0.285E-01   0.570E-04 -.523E-05 0.127E-04
   0.125E+00 0.714E+02 0.218E+01   -.120E+00 -.713E+02 -.221E+01   0.453E-02 -.521E-01 -.113E-01   0.150E-04 0.223E-03 -.276E-04
   -.108E-01 -.571E+02 0.347E+01   0.627E-02 0.570E+02 -.353E+01   0.704E-02 0.905E-01 0.104E-01   0.468E-04 0.891E-04 0.139E-03
   -.876E-03 0.721E+02 0.103E+01   -.129E-01 -.720E+02 -.981E+00   0.176E-01 -.906E-01 -.194E-01   0.659E-04 0.774E-04 -.700E-05
   0.655E-02 0.275E+02 -.792E+00   -.782E-02 -.275E+02 0.755E+00   0.434E-02 -.609E-01 0.661E-01   0.287E-04 -.812E-04 -.245E-04
   0.134E-01 -.142E+02 0.256E+00   -.143E-01 0.141E+02 -.215E+00   0.124E-02 0.551E-01 -.671E-01   0.318E-04 0.329E-04 -.140E-03
   -.310E-02 0.276E+02 -.142E+01   0.128E-02 -.276E+02 0.145E+01   0.362E-02 -.593E-01 -.640E-01   0.297E-04 -.143E-03 -.408E-04
   -.122E-01 -.144E+02 0.122E+01   0.109E-01 0.144E+02 -.125E+01   0.143E-02 0.624E-01 0.664E-01   0.162E-04 0.713E-04 -.867E-04
   0.489E+01 -.134E+03 -.580E+02   -.488E+01 0.132E+03 0.592E+02   -.293E-01 0.138E+01 -.130E+01   0.971E-05 0.728E-03 -.162E-03
   0.328E+01 0.150E+03 0.519E+02   -.326E+01 -.149E+03 -.532E+02   -.113E-01 -.137E+01 0.132E+01   -.241E-03 -.437E-04 -.569E-04
   0.367E+01 -.136E+03 0.380E+02   -.364E+01 0.134E+03 -.393E+02   -.247E-01 0.137E+01 0.132E+01   0.332E-04 0.478E-03 -.240E-03
   0.256E+01 0.150E+03 -.460E+02   -.254E+01 -.149E+03 0.474E+02   -.342E-01 -.137E+01 -.134E+01   0.211E-03 -.332E-03 -.203E-03
   0.439E+00 0.105E+03 -.159E-01   -.411E+00 -.105E+03 -.519E+00   -.304E-01 0.302E+00 0.531E+00   -.176E-04 0.467E-03 0.333E-03
   0.712E+00 -.892E+02 -.119E+01   -.686E+00 0.895E+02 0.174E+01   -.188E-01 -.317E+00 -.527E+00   0.446E-04 -.150E-03 -.474E-03
   0.320E+00 0.106E+03 -.594E+01   -.288E+00 -.106E+03 0.646E+01   -.341E-01 0.311E+00 -.514E+00   0.390E-04 0.406E-03 -.823E-04
   0.309E+00 -.902E+02 0.664E+01   -.285E+00 0.905E+02 -.713E+01   -.243E-01 -.298E+00 0.491E+00   -.491E-04 -.116E-03 -.250E-03
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 -----------------------------------------------------------------------------------------------
   0.465E+03 0.126E+00 -.154E+01   0.313E-12 0.194E-11 -.185E-12   -.465E+03 0.126E-02 0.166E+01   -.127E-01 0.590E-02 -.915E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002074     -0.004887      0.035205
      0.00000     12.39458      3.05075         0.000551      0.015463     -0.036001
      1.93346     10.46111      5.78509         0.001923     -0.012877     -0.038893
      1.93346     12.39458      1.68358        -0.000128      0.016125      0.032599
      0.03504     18.25126      4.41466         0.000045     -0.017845     -0.016087
      0.03785      4.60122      3.05266         0.001620      0.002813      0.031551
      1.96866     18.24913      5.80063         0.000983     -0.006737     -0.019462
      1.97392      4.60503      1.67359        -0.008084      0.002454     -0.015919
      0.01452      6.58194      4.40144        -0.008655      0.004484     -0.003032
      0.00093     16.27014      3.06597         0.002708      0.005320      0.005539
      1.94620      6.58651      5.79729         0.000676     -0.000052     -0.007281
      1.93345     16.26652      1.67150         0.003530      0.015520     -0.004905
      0.00000     14.32804      4.41792         0.000403     -0.005158      0.036642
      0.00000      8.52765      3.05075         0.010989      0.003833     -0.035757
      1.93346     14.32804      5.78509        -0.003972     -0.023685     -0.045505
      1.93346      8.52765      1.68358         0.001830      0.015113      0.033884
      0.00000     10.46111      9.88659         0.003881     -0.014213      0.032408
      0.00000     12.39458      8.51942         0.000145      0.015526     -0.031234
      1.93346     10.46111     11.25376         0.001472     -0.016840     -0.029897
      1.93346     12.39458      7.15225         0.000961      0.016965      0.036080
      0.03043     18.24875      9.88164        -0.008112     -0.009993     -0.022137
      0.04012      4.60727      8.52721         0.009571      0.007892      0.006368
      1.96606     18.24512     11.26334         0.005470     -0.012405      0.006021
      1.97373      4.60728      7.14102        -0.008907     -0.002502     -0.006531
      0.00374      6.58616      9.87321         0.002764     -0.001997     -0.012064
      0.00034     16.27029      8.53480         0.004475     -0.007836      0.014314
      1.93779      6.58679     11.26548         0.002055     -0.008737      0.004511
      1.93315     16.26671      7.14070         0.002224      0.016125      0.005257
      0.00000     14.32804      9.88659        -0.000078     -0.014703      0.040105
      0.00000      8.52765      8.51942        -0.001739      0.014681     -0.028974
      1.93346     14.32804     11.25376        -0.002001     -0.033137     -0.039298
      1.93346      8.52765      7.15225         0.005236      0.019378      0.036120
      0.00000     10.46111     15.35526         0.001079     -0.015246      0.042534
      0.00000     12.39458     13.98809         0.001015      0.016767     -0.036227
      1.93346     10.46111      0.31642         0.004769     -0.007123     -0.040833
      1.93346     12.39458     12.62092         0.001003      0.013533      0.038847
      0.03330     18.24461     15.34373        -0.004005     -0.002927      0.009033
      0.03986      4.60457     13.99573         0.000404      0.003754      0.014392
      1.96675     18.24526      0.32442         0.008742     -0.013829      0.006028
      1.97322      4.60579     12.60917         0.001521      0.002233     -0.011315
      0.00823      6.58426     15.34079        -0.002425      0.006723      0.006923
     -0.00067     16.26601     14.00125         0.003197      0.003695     -0.005391
      1.94107      6.58541      0.33001        -0.000366      0.000206     -0.009677
      1.93245     16.26638     12.60800         0.003429      0.002344     -0.000117
      0.00000     14.32804     15.35526        -0.001571     -0.033575      0.054403
      0.00000      8.52765     13.98809         0.006373      0.010881     -0.036100
      1.93346     14.32804      0.31642        -0.002391     -0.019124     -0.049791
      1.93346      8.52765     12.62092         0.001903      0.010253      0.043662
      3.86693     10.46111      4.41792         0.002923     -0.001378      0.026971
      3.86693     12.39458      3.05075         0.000136      0.013289     -0.028708
      5.80039     10.46111      5.78509         0.001125     -0.013429     -0.039595
      5.80039     12.39458      1.68358        -0.000144      0.015918      0.032426
      3.90277     18.24480      4.41018        -0.008857     -0.013596      0.002957
      3.90727      4.61205      3.06178        -0.005963     -0.009819      0.010094
      5.83455     18.25035      5.80104         0.000936      0.004912     -0.011047
      5.83716      4.60518      1.67013        -0.006816     -0.004660     -0.014929
      3.88168      6.58985      4.40734        -0.004193     -0.002571     -0.014791
      3.86761     16.26488      3.06317         0.004930      0.026261      0.009923
      5.81622      6.58604      5.79731        -0.003219     -0.002663     -0.004411
      5.80231     16.26652      1.67201        -0.003008      0.015417     -0.005010
      3.86693     14.32804      4.41792        -0.000598     -0.024034      0.039911
      3.86693      8.52765      3.05075         0.009883      0.030738     -0.035716
      5.80039     14.32804      5.78509         0.002564     -0.015726     -0.043383
      5.80039      8.52765      1.68358         0.003811      0.014509      0.032862
      3.86693     10.46111      9.88659         0.003070     -0.013111      0.029062
      3.86693     12.39458      8.51942         0.000318      0.013155     -0.027056
      5.80039     10.46111     11.25376         0.001800     -0.017028     -0.031084
      5.80039     12.39458      7.15225         0.000076      0.017193      0.036744
      3.89958     18.24310      9.87611        -0.012990     -0.015474     -0.003851
      3.90889      4.60942      8.52564         0.004538     -0.004574      0.013692
      5.83001     18.24535     11.26615         0.007027     -0.005730     -0.000783
      5.84301      4.60429      7.13890        -0.013510     -0.000044     -0.014383
      3.87222      6.58703      9.87250        -0.002923     -0.002683     -0.004404
      3.86690     16.26579      8.53132         0.006443     -0.006344      0.018647
      5.80489      6.58596     11.26736        -0.001921     -0.001374     -0.001811
      5.80173     16.26728      7.14162        -0.000719      0.014550     -0.003729
      3.86693     14.32804      9.88659        -0.000586     -0.029111      0.040703
      3.86693      8.52765      8.51942         0.002234      0.018056     -0.032435
      5.80039     14.32804     11.25376        -0.001045     -0.026591     -0.039021
      5.80039      8.52765      7.15225         0.015243      0.017121      0.034734
      3.86693     10.46111     15.35526         0.000884     -0.014291      0.040808
      3.86693     12.39458     13.98809         0.000680      0.015731     -0.034262
      5.80039     10.46111      0.31642         0.003309     -0.006750     -0.040477
      5.80039     12.39458     12.62092         0.000340      0.013878      0.040186
      3.90218     18.24404     15.34533        -0.009174     -0.005856      0.007478
      3.90618      4.60628     13.99625        -0.007747      0.001578      0.013465
      5.83534     18.24669      0.32715         0.000882     -0.010935      0.007421
      5.84016      4.60530     12.61039        -0.005822     -0.001964     -0.012952
      3.87392      6.58566     15.34088         0.003565      0.005811      0.008395
      3.86498     16.26565     14.00138         0.016306      0.006963     -0.003270
      5.80806      6.58658      0.32811        -0.003512     -0.003039     -0.004533
      5.79957     16.26643     12.60924        -0.002967     -0.001444      0.002601
      3.86693     14.32804     15.35526        -0.003522     -0.033054      0.055591
      3.86693      8.52765     13.98809         0.003486      0.018384     -0.038876
      5.80039     14.32804      0.31642         0.003413     -0.014996     -0.049563
      5.80039      8.52765     12.62092         0.001768      0.010436      0.047652
      7.42501     24.91175      8.58790         0.035232     -0.002651      0.061253
      0.11891      3.28869      4.12000         0.036295      0.024781     -0.006984
      2.05391      3.29767      0.59989         0.009845      0.012226     -0.012478
      0.12229      3.30377      9.60430        -0.023393     -0.003219      0.017589
      2.04958      3.30185      6.06434         0.012063      0.015298     -0.011050
      0.11986      3.30079     15.07372         0.006401      0.007425     -0.000620
      2.05538      3.30238     11.53134         0.010315      0.012617      0.010441
      3.98612      3.31188      4.14359        -0.010607     -0.007869     -0.002772
      5.91564      3.29804      0.59613         0.029119      0.020232      0.021827
      3.99054      3.30926      9.60729         0.001261     -0.000823     -0.015749
      5.91994      3.29885      6.06336         0.023457      0.022557      0.022894
      3.98282      3.30423     15.07598        -0.007812      0.002023      0.008738
      5.91941      3.30285     11.53171         0.028137      0.011893      0.017266
      0.11848     19.55776      3.34039        -0.004182     -0.016773     -0.013803
      2.04976     19.55545      6.87511         0.001636     -0.017327      0.014086
      0.11147     19.55550      8.80743         0.014063     -0.003064      0.008355
      2.05083     19.54622     12.34298        -0.012332     -0.000582      0.017481
      0.11555     19.54835     14.26647        -0.024194     -0.001013     -0.027558
      2.04860     19.54974      1.40097        -0.017667     -0.012035      0.026978
      3.98379     19.54288      3.32642        -0.034484      0.002431     -0.022743
      5.91317     19.55994      6.87269        -0.008041     -0.023012      0.006028
      3.98369     19.54290      8.79514        -0.028430      0.014405     -0.020262
      5.91137     19.55104     12.34084         0.000831      0.002430      0.007854
      3.98311     19.54663     14.26669        -0.026994     -0.004187     -0.024828
      5.91592     19.55126      1.40288        -0.006148     -0.015110      0.009790
      7.09663      3.20775      4.76901        -0.033151      0.005801      0.033534
      1.29713      3.22039     -0.05192        -0.003753      0.005498      0.001125
      7.09571      3.22604     10.25271         0.021185      0.002799     -0.003766
      1.29542      3.22509      5.41043        -0.018119     -0.001888      0.000318
      7.09519      3.22247     15.72289        -0.005617      0.004322      0.006452
      1.29807      3.22734     10.88028        -0.013071     -0.005093     -0.013563
      3.22591      3.23687      4.79245         0.007760     -0.006819     -0.000148
      5.15995      3.22187     -0.05609        -0.025185      0.003596     -0.019782
      3.23148      3.23432     10.25650        -0.011106     -0.010411      0.013472
      5.15984      3.22319      5.41573        -0.009928      0.008582     -0.022526
      3.22672      3.23086     15.73051         0.011107      0.000068     -0.016792
      5.16226      3.23022     10.88021        -0.018829     -0.003118     -0.021052
      7.09460     19.63557      2.69059         0.000055     -0.001798     -0.008316
      1.29356     19.63422      7.52708        -0.006963      0.002597     -0.002305
      7.09039     19.63291      8.15449        -0.014083     -0.004394     -0.013056
      1.29288     19.62078     12.99483         0.004898      0.006606     -0.004864
      7.09008     19.62648     13.61662         0.019525     -0.003807      0.007996
      1.29333     19.62356      2.05542         0.005605      0.009695     -0.009625
      3.22491     19.61424      2.67428         0.027112      0.011467      0.018117
      5.15685     19.62855      7.52760         0.006424      0.000540     -0.002919
      3.22517     19.62152      8.14297         0.020603      0.000752      0.023327
      5.15611     19.62404     12.99594        -0.001650      0.002279     -0.000875
      3.22544     19.61785     13.61309         0.018198      0.007278      0.013978
      5.15866     19.62127      2.05607         0.008402      0.006645     -0.002373
      6.96209     26.97717     10.45648        -0.029554     -0.021422      0.007253
      5.40847     26.30597     11.03225        -0.016692     -0.001879     -0.007007
      6.90080     26.04026     11.97334        -0.011855      0.007122     -0.016921
      6.73424     23.62907     11.89159        -0.014142     -0.007866     -0.023000
      5.22814     23.62426     10.93517        -0.016364      0.002621     -0.008777
      6.68554     22.79446     10.31682        -0.018437      0.008457     -0.008724
      6.60324     27.13025      7.03990        -0.018879      0.001592      0.015921
      6.20693     26.32441      5.50052        -0.006986      0.006911      0.005225
      4.95382     26.49872      6.75828         0.018440     -0.019362      0.015057
      4.77196     23.81619      6.65443         0.037589      0.016964      0.011352
      6.04146     23.92138      5.40494        -0.007357     -0.005559      0.002812
      6.32087     22.94904      6.87099        -0.017664     -0.003061      0.015400
      0.54901     26.13563      8.55292         0.008080     -0.017742     -0.001664
      0.37702     23.59011      8.45625         0.010253      0.007448      0.001239
      6.78857     24.89520     10.20226         0.025873     -0.022641     -0.046635
      6.46919     25.03165      7.14865        -0.059161      0.022901     -0.049393
      6.49484     26.10775     10.94514         0.035505      0.014748     -0.014738
      6.33176     23.68343     10.86097         0.036156      0.018906     -0.007778
      6.03251     26.30220      6.59337         0.013570     -0.017465      0.023841
      5.86842     23.88001      6.49739        -0.011212     -0.000807      0.016207
 -----------------------------------------------------------------------------------
    total drift:                                0.004624      0.133234      0.112421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7944701377 eV

  energy  without entropy=     -902.8842919558  energy(sigma->0) =     -902.82441074
 
 d Force = 0.1310491E-03[ 0.949E-05, 0.253E-03]  d Energy = 0.1169066E-03 0.141E-04
 d Force = 0.3054093E+01[ 0.306E+01, 0.305E+01]  d Ewald  = 0.3054093E+01 0.667E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  149(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2436943E-03  (-0.5983802E-01)
 number of electron     595.9999719 magnetization 
 augmentation part       -4.7295377 magnetization 

  free energy =  -0.902794715459E+03  energy without entropy=  -0.902882364421E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  149(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1175388E-02  (-0.1367712E-02)
 number of electron     595.9999719 magnetization 
 augmentation part       -4.7274643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8334
  0.8334

  free energy =  -0.902795890848E+03  energy without entropy=  -0.902888929865E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  149(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1047696E-04  (-0.1046173E-03)
 number of electron     595.9999719 magnetization 
 augmentation part       -4.7313613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8115
  1.2216  0.4014

  free energy =  -0.902795880371E+03  energy without entropy=  -0.902880398406E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  149(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2231941E-03  (-0.3998012E-04)
 number of electron     595.9999719 magnetization 
 augmentation part       -4.7280385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1910
  2.2394  1.0016  0.3321

  free energy =  -0.902795657176E+03  energy without entropy=  -0.902886618464E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  149(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1261674E-04  (-0.2212925E-04)
 number of electron     595.9999719 magnetization 
 augmentation part       -4.7282893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1736
  2.2574  1.0527  1.0527  0.3316

  free energy =  -0.902795644560E+03  energy without entropy=  -0.902885037753E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  149(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.2801833E-05  (-0.5785382E-05)
 number of electron     595.9999719 magnetization 
 augmentation part       -4.7282893 magnetization 

  free energy =  -0.902795647362E+03  energy without entropy=  -0.902885150554E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6455       2 -87.6451       3 -87.6442       4 -87.6437       5 -88.0221
       6 -88.0204       7 -88.0225       8 -88.0204       9 -87.6325      10 -87.6317
      11 -87.6303      12 -87.6290      13 -87.6529      14 -87.6549      15 -87.6536
      16 -87.6535      17 -87.6429      18 -87.6438      19 -87.6422      20 -87.6436
      21 -88.0205      22 -88.0229      23 -88.0194      24 -88.0256      25 -87.6298
      26 -87.6284      27 -87.6296      28 -87.6290      29 -87.6517      30 -87.6517
      31 -87.6502      32 -87.6544      33 -87.6434      34 -87.6430      35 -87.6434
      36 -87.6421      37 -88.0220      38 -88.0228      39 -88.0210      40 -88.0213
      41 -87.6286      42 -87.6286      43 -87.6283      44 -87.6277      45 -87.6519
      46 -87.6524      47 -87.6526      48 -87.6520      49 -87.6424      50 -87.6430
      51 -87.6440      52 -87.6441      53 -88.0207      54 -88.0211      55 -88.0215
      56 -88.0204      57 -87.6265      58 -87.6272      59 -87.6280      60 -87.6282
      61 -87.6514      62 -87.6514      63 -87.6546      64 -87.6542      65 -87.6429
      66 -87.6423      67 -87.6431      68 -87.6440      69 -88.0203      70 -88.0218
      71 -88.0205      72 -88.0196      73 -87.6285      74 -87.6242      75 -87.6299
      76 -87.6299      77 -87.6499      78 -87.6528      79 -87.6515      80 -87.6536
      81 -87.6427      82 -87.6428      83 -87.6434      84 -87.6428      85 -88.0191
      86 -88.0213      87 -88.0191      88 -88.0216      89 -87.6267      90 -87.6267
      91 -87.6285      92 -87.6283      93 -87.6522      94 -87.6515      95 -87.6534
      96 -87.6526      97 -86.2346      98 -74.8267      99 -74.8241     100 -74.8250
     101 -74.8319     102 -74.8203     103 -74.8209     104 -74.8130     105 -74.8151
     106 -74.8194     107 -74.8091     108 -74.8142     109 -74.8165     110 -74.8215
     111 -74.8245     112 -74.8185     113 -74.8146     114 -74.8191     115 -74.8213
     116 -74.8152     117 -74.8196     118 -74.8129     119 -74.8147     120 -74.8143
     121 -74.8061     122 -38.2382     123 -38.2176     124 -38.2174     125 -38.2349
     126 -38.2154     127 -38.2097     128 -38.2002     129 -38.2004     130 -38.2054
     131 -38.1970     132 -38.1997     133 -38.2002     134 -38.2257     135 -38.2202
     136 -38.2219     137 -38.2015     138 -38.2097     139 -38.2183     140 -38.2036
     141 -38.2010     142 -38.1914     143 -38.1971     144 -38.1967     145 -38.1960
     146 -34.9900     147 -34.7045     148 -34.7817     149 -34.7754     150 -34.6917
     151 -34.9704     152 -34.9805     153 -34.7688     154 -34.6906     155 -34.6812
     156 -34.7606     157 -34.9660     158 -33.4584     159 -33.4747     160 -66.0498
     161 -66.0424     162 -52.1229     163 -52.1153     164 -52.1077     165 -52.1030
 
 
 
 E-fermi :   2.2567     XC(G=0):  -6.8060     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4954      2.00000
      2     -19.4946      2.00000
      3     -19.4670      2.00000
      4     -19.4658      2.00000
      5     -19.4633      2.00000
      6     -19.4627      2.00000
      7     -19.0158      2.00000
      8     -19.0134      2.00000
      9     -19.0131      2.00000
     10     -19.0122      2.00000
     11     -19.0119      2.00000
     12     -19.0104      2.00000
     13     -19.0092      2.00000
     14     -19.0085      2.00000
     15     -19.0071      2.00000
     16     -19.0066      2.00000
     17     -19.0064      2.00000
     18     -19.0055      2.00000
     19     -18.6073      2.00000
     20     -18.6035      2.00000
     21     -18.6028      2.00000
     22     -18.5990      2.00000
     23     -18.5642      2.00000
     24     -18.5598      2.00000
     25     -15.4315      2.00000
     26     -15.2022      2.00000
     27     -10.5309      2.00000
     28     -10.4735      2.00000
     29     -10.2382      2.00000
     30      -9.9040      2.00000
     31      -9.7685      2.00000
     32      -9.7684      2.00000
     33      -9.4545      2.00000
     34      -9.4542      2.00000
     35      -9.4398      2.00000
     36      -9.0356      2.00000
     37      -9.0348      2.00000
     38      -8.9250      2.00000
     39      -8.7525      2.00000
     40      -8.6168      2.00000
     41      -8.6161      2.00000
     42      -8.3981      2.00000
     43      -8.3978      2.00000
     44      -8.3533      2.00000
     45      -8.2845      2.00000
     46      -8.2827      2.00000
     47      -8.2606      2.00000
     48      -8.2604      2.00000
     49      -8.1206      2.00000
     50      -8.1200      2.00000
     51      -8.1193      2.00000
     52      -8.1192      2.00000
     53      -8.1186      2.00000
     54      -8.1090      2.00000
     55      -8.1083      2.00000
     56      -8.0390      2.00000
     57      -8.0381      2.00000
     58      -8.0222      2.00000
     59      -8.0218      2.00000
     60      -8.0197      2.00000
     61      -8.0181      2.00000
     62      -8.0174      2.00000
     63      -8.0166      2.00000
     64      -7.8104      2.00000
     65      -7.8099      2.00000
     66      -7.8091      2.00000
     67      -7.8082      2.00000
     68      -7.7842      2.00000
     69      -7.7828      2.00000
     70      -7.6832      2.00000
     71      -7.4308      2.00000
     72      -7.4304      2.00000
     73      -7.3949      2.00000
     74      -7.3944      2.00000
     75      -7.3941      2.00000
     76      -7.3939      2.00000
     77      -7.1929      2.00000
     78      -7.1913      2.00000
     79      -7.1823      2.00000
     80      -7.1804      2.00000
     81      -6.9907      2.00000
     82      -6.9854      2.00000
     83      -6.9756      2.00000
     84      -6.8781      2.00000
     85      -6.8774      2.00000
     86      -6.7758      2.00000
     87      -6.7749      2.00000
     88      -6.7744      2.00000
     89      -6.7742      2.00000
     90      -6.4471      2.00000
     91      -6.1825      2.00000
     92      -6.1808      2.00000
     93      -6.1486      2.00000
     94      -6.1479      2.00000
     95      -6.1263      2.00000
     96      -6.0857      2.00000
     97      -6.0848      2.00000
     98      -6.0489      2.00000
     99      -6.0472      2.00000
    100      -6.0462      2.00000
    101      -6.0456      2.00000
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    300       2.5026     -0.07091
    301       2.7659     -0.00188
    302       2.7669     -0.00184
    303       3.0165     -0.00000
    304       3.0183     -0.00000
    305       3.3134     -0.00000
    306       3.3163     -0.00000
    307       3.3238     -0.00000
    308       3.3238     -0.00000
    309       3.3244     -0.00000
    310       3.3250     -0.00000
    311       3.4218     -0.00000
    312       3.4222     -0.00000
    313       3.4231     -0.00000
    314       3.4237     -0.00000
    315       3.6443     -0.00000
    316       3.6455     -0.00000
    317       3.6654     -0.00000
    318       3.6659     -0.00000
    319       3.6668     -0.00000
    320       3.6677     -0.00000
    321       3.6938     -0.00000
    322       3.6954     -0.00000
    323       3.6972     -0.00000
    324       3.7010     -0.00000
    325       3.7785     -0.00000
    326       3.7806     -0.00000
    327       3.7813     -0.00000
    328       3.7840     -0.00000
    329       4.0672     -0.00000
    330       4.0688     -0.00000
    331       4.0691     -0.00000
    332       4.0706     -0.00000
    333       4.1143     -0.00000
    334       4.1151     -0.00000
    335       4.2099     -0.00000
    336       4.2116     -0.00000
    337       4.2243     -0.00000
    338       4.2247     -0.00000
    339       4.4009     -0.00000
    340       4.4012     -0.00000
    341       4.4014     -0.00000
    342       4.4024     -0.00000
    343       4.4956     -0.00000
    344       4.4964     -0.00000
    345       4.4968     -0.00000
    346       4.4972     -0.00000
    347       4.4993     -0.00000
    348       4.5010     -0.00000
    349       4.5500     -0.00000
    350       4.5505     -0.00000
    351       4.5513     -0.00000
    352       4.5523     -0.00000
    353       4.5886     -0.00000
    354       4.5926     -0.00000
    355       4.8269     -0.00000
    356       4.8270     -0.00000
    357       4.8290     -0.00000
    358       4.8296     -0.00000
    359       4.9577     -0.00000
    360       4.9588     -0.00000
    361       4.9976     -0.00000
    362       4.9977     -0.00000
    363       4.9982     -0.00000
    364       4.9986     -0.00000
    365       5.0025     -0.00000
    366       5.0039     -0.00000
    367       5.1277     -0.00000
    368       5.1303     -0.00000
    369       5.1326     -0.00000
    370       5.1338     -0.00000
    371       5.1486     -0.00000
    372       5.1531     -0.00000
    373       5.3154     -0.00000
    374       5.3183     -0.00000
    375       5.3654     -0.00000
    376       5.3659     -0.00000
    377       5.3662     -0.00000
    378       5.3666     -0.00000
    379       5.4183     -0.00000
    380       5.4193     -0.00000
    381       5.4207     -0.00000
    382       5.4212     -0.00000
    383       5.6530     -0.00000
    384       5.6542     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.415  36.863  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
 -0.000  -0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
 -0.000  -0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23581.58859-33596.53134 23892.16521    51.22038   -52.72521    99.31985
  Hartree 30437.90384-24441.85248 29673.19706    32.00788   -48.75828    71.24519
  E(xc)   -2173.62170 -2176.87694 -2170.66690     0.07180    -0.00020     0.06143
  Local  -61441.95468 50531.83500-60905.01044   -80.55888   101.69363  -168.64484
  n-local  2965.67413  2971.38537  2981.19183     0.48646     0.24790     0.71945
  augment  -398.39066  -385.44322  -397.54056    -0.12637     0.00167    -0.07905
  Kinetic  6760.71459  6812.39942  6613.10927    -2.96050    -0.59406    -2.62963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7348792    -22.7331838    -51.2035266      0.1407717     -0.1345578     -0.0075892
  in kB       -2.5437996    -10.0836760    -22.7121628      0.0624416     -0.0596853     -0.0033663
  external PRESSURE =     -11.7798795 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.260E-02 0.276E+02 0.172E+01   0.185E-02 -.276E+02 -.174E+01   0.290E-02 -.515E-01 0.600E-01   -.448E-04 0.197E-03 0.757E-04
   -.643E-02 -.161E+02 0.172E+01   0.706E-02 0.160E+02 -.169E+01   0.892E-04 0.577E-01 -.620E-01   -.268E-04 -.235E-03 -.653E-04
   0.262E-01 0.275E+02 0.161E+01   -.261E-01 -.275E+02 -.158E+01   0.184E-02 -.564E-01 -.701E-01   -.476E-05 0.133E-03 0.104E-03
   0.146E-01 -.164E+02 0.823E+00   -.155E-01 0.164E+02 -.858E+00   0.758E-03 0.580E-01 0.684E-01   0.395E-05 -.248E-03 -.132E-03
   0.159E+01 -.148E+03 -.353E+02   -.157E+01 0.147E+03 0.367E+02   -.182E-01 0.133E+01 -.139E+01   -.110E-03 -.279E-03 -.527E-03
   0.256E+01 0.163E+03 0.580E+02   -.252E+01 -.161E+03 -.594E+02   -.327E-01 -.130E+01 0.142E+01   0.441E-03 -.624E-03 0.647E-03
   0.203E+01 -.142E+03 0.649E+02   -.206E+01 0.140E+03 -.663E+02   0.288E-01 0.141E+01 0.137E+01   0.319E-03 0.204E-03 -.172E-03
   0.223E+01 0.166E+03 -.468E+02   -.229E+01 -.165E+03 0.482E+02   0.615E-01 -.138E+01 -.139E+01   -.459E-03 0.787E-04 0.698E-03
   0.526E-01 0.109E+03 0.661E+01   -.526E-01 -.109E+03 -.709E+01   -.803E-02 0.304E+00 0.481E+00   -.229E-03 0.861E-04 -.905E-04
   0.148E+00 -.101E+03 0.374E+01   -.126E+00 0.101E+03 -.324E+01   -.199E-01 -.272E+00 -.496E+00   -.500E-04 -.388E-04 0.171E-03
   0.380E+00 0.107E+03 0.186E+01   -.350E+00 -.107E+03 -.134E+01   -.250E-01 0.319E+00 -.519E+00   -.247E-03 0.591E-03 -.249E-03
   0.433E+00 -.103E+03 0.486E+01   -.402E+00 0.103E+03 -.539E+01   -.277E-01 -.290E+00 0.525E+00   0.134E-03 -.447E-03 0.359E-03
   -.294E-01 -.587E+02 0.356E+01   0.223E-01 0.586E+02 -.351E+01   0.840E-02 0.787E-01 -.136E-01   -.531E-04 -.449E-03 0.204E-03
   0.105E+00 0.715E+02 0.195E+01   -.981E-01 -.714E+02 -.202E+01   0.378E-02 -.966E-01 0.361E-01   0.525E-05 0.311E-03 -.155E-03
   0.127E-01 -.571E+02 0.348E+01   -.287E-01 0.570E+02 -.352E+01   0.118E-01 0.741E-01 0.115E-02   -.562E-04 -.513E-03 0.726E-04
   0.540E-01 0.721E+02 0.103E+01   -.770E-01 -.720E+02 -.978E+00   0.247E-01 -.817E-01 -.173E-01   -.713E-04 0.365E-03 -.258E-03
   -.556E-02 0.275E+02 -.783E+00   0.677E-02 -.275E+02 0.750E+00   0.266E-02 -.534E-01 0.656E-01   -.302E-04 0.198E-03 0.106E-03
   -.145E-01 -.142E+02 0.252E+00   0.138E-01 0.141E+02 -.220E+00   0.103E-02 0.617E-01 -.627E-01   -.420E-04 -.274E-03 0.216E-04
   -.186E-02 0.276E+02 -.141E+01   -.274E-02 -.276E+02 0.145E+01   0.600E-02 -.569E-01 -.667E-01   -.485E-05 0.267E-03 0.910E-04
   0.131E-01 -.144E+02 0.121E+01   -.126E-01 0.144E+02 -.124E+01   0.679E-03 0.599E-01 0.682E-01   0.700E-05 -.235E-03 0.172E-04
   0.487E+00 -.131E+03 -.573E+02   -.473E+00 0.130E+03 0.586E+02   -.203E-01 0.136E+01 -.137E+01   0.492E-03 0.649E-03 -.560E-03
   0.193E+01 0.149E+03 0.517E+02   -.194E+01 -.148E+03 -.530E+02   0.127E-01 -.136E+01 0.136E+01   0.717E-04 -.877E-03 0.174E-03
   0.165E+01 -.140E+03 0.390E+02   -.166E+01 0.138E+03 -.404E+02   0.135E-01 0.136E+01 0.133E+01   -.185E-03 0.780E-03 -.223E-03
   0.223E+01 0.152E+03 -.462E+02   -.223E+01 -.150E+03 0.475E+02   -.737E-02 -.143E+01 -.137E+01   -.850E-04 -.799E-03 -.368E-03
   0.209E+00 0.105E+03 0.721E-01   -.177E+00 -.105E+03 -.583E+00   -.308E-01 0.299E+00 0.494E+00   0.263E-04 0.732E-03 0.923E-04
   -.145E+00 -.892E+02 -.124E+01   0.162E+00 0.895E+02 0.176E+01   -.144E-01 -.300E+00 -.510E+00   0.103E-03 -.868E-03 -.277E-03
   0.266E+00 0.106E+03 -.589E+01   -.243E+00 -.107E+03 0.640E+01   -.185E-01 0.305E+00 -.502E+00   0.296E-04 0.696E-03 -.259E-03
   0.374E+00 -.909E+02 0.647E+01   -.332E+00 0.912E+02 -.699E+01   -.409E-01 -.296E+00 0.515E+00   0.370E-04 -.806E-03 -.465E-04
   -.595E-01 -.553E+02 -.153E+01   0.529E-01 0.552E+02 0.158E+01   0.697E-02 0.667E-01 -.357E-02   0.756E-04 -.795E-03 -.392E-04
   -.265E-01 0.689E+02 0.234E+00   0.133E-02 -.688E+02 -.282E+00   0.241E-01 -.781E-01 0.200E-01   0.672E-05 0.646E-03 -.608E-04
   -.325E-01 -.564E+02 -.276E+01   0.181E-01 0.563E+02 0.273E+01   0.125E-01 0.473E-01 -.830E-02   -.333E-04 -.957E-03 0.103E-03
   0.132E+00 0.692E+02 0.126E+01   -.129E+00 -.691E+02 -.121E+01   0.967E-03 -.798E-01 -.135E-01   -.144E-03 0.672E-03 -.387E-04
   -.552E-02 0.279E+02 -.102E+01   0.185E-02 -.278E+02 0.991E+00   0.466E-02 -.597E-01 0.763E-01   0.172E-04 0.246E-03 -.119E-03
   -.737E-02 -.157E+02 -.189E+01   0.723E-02 0.157E+02 0.193E+01   0.123E-02 0.595E-01 -.689E-01   -.189E-04 -.286E-03 0.787E-05
   0.123E-01 0.279E+02 -.987E-01   -.101E-01 -.278E+02 0.131E+00   0.275E-02 -.501E-01 -.726E-01   -.467E-05 0.974E-04 -.135E-03
   -.331E-02 -.151E+02 -.212E+01   0.201E-02 0.151E+02 0.208E+01   0.250E-02 0.536E-01 0.782E-01   0.129E-05 -.313E-03 0.766E-04
   0.222E+01 -.159E+03 -.602E+02   -.221E+01 0.158E+03 0.615E+02   -.160E-01 0.141E+01 -.136E+01   -.244E-03 -.166E-02 0.114E-02
   0.226E+01 0.163E+03 0.431E+02   -.225E+01 -.161E+03 -.444E+02   -.749E-02 -.136E+01 0.136E+01   -.175E-03 0.608E-03 -.853E-03
   0.265E+01 -.162E+03 0.498E+02   -.262E+01 0.161E+03 -.512E+02   -.175E-01 0.140E+01 0.137E+01   0.184E-03 -.903E-03 0.112E-02
   0.248E+01 0.159E+03 -.604E+02   -.246E+01 -.157E+03 0.617E+02   -.202E-01 -.136E+01 -.135E+01   0.691E-04 -.914E-03 -.781E-03
   0.194E+00 0.112E+03 -.258E+00   -.172E+00 -.112E+03 -.250E+00   -.239E-01 0.309E+00 0.507E+00   0.178E-04 0.912E-03 0.361E-03
   0.153E+00 -.992E+02 -.871E+01   -.128E+00 0.995E+02 0.925E+01   -.189E-01 -.292E+00 -.530E+00   -.111E-03 -.173E-02 -.750E-04
   0.319E+00 0.112E+03 -.224E+01   -.293E+00 -.113E+03 0.274E+01   -.278E-01 0.318E+00 -.510E+00   -.107E-04 0.112E-02 0.183E-03
   0.235E+00 -.958E+02 -.518E+01   -.205E+00 0.961E+02 0.464E+01   -.276E-01 -.291E+00 0.534E+00   0.103E-03 -.145E-02 0.103E-03
   -.305E-01 -.608E+02 -.237E+01   0.180E-01 0.607E+02 0.240E+01   0.112E-01 0.474E-01 0.234E-01   -.125E-04 -.908E-03 -.770E-04
   0.493E-01 0.714E+02 -.211E+01   -.491E-01 -.714E+02 0.206E+01   0.624E-02 -.823E-01 0.159E-01   0.660E-04 0.912E-03 0.102E-03
   0.235E-01 -.615E+02 -.282E+00   -.303E-01 0.614E+02 0.247E+00   0.420E-02 0.680E-01 -.147E-01   0.353E-05 -.706E-03 -.534E-04
   0.198E-01 0.706E+02 -.249E+01   -.322E-01 -.705E+02 0.254E+01   0.139E-01 -.939E-01 -.591E-02   -.509E-04 0.855E-03 -.507E-04
   0.863E-02 0.276E+02 0.170E+01   -.782E-02 -.275E+02 -.174E+01   0.202E-02 -.429E-01 0.697E-01   0.435E-04 0.151E-03 0.686E-04
   0.723E-02 -.160E+02 0.173E+01   -.802E-02 0.160E+02 -.169E+01   0.106E-02 0.597E-01 -.690E-01   0.413E-04 -.240E-03 -.777E-04
   -.233E-01 0.275E+02 0.161E+01   0.204E-01 -.275E+02 -.158E+01   0.407E-02 -.546E-01 -.705E-01   0.988E-05 0.144E-03 0.133E-03
   -.157E-01 -.164E+02 0.827E+00   0.145E-01 0.164E+02 -.861E+00   0.120E-02 0.602E-01 0.677E-01   0.701E-05 -.218E-03 -.119E-03
   0.367E+01 -.148E+03 -.365E+02   -.364E+01 0.147E+03 0.378E+02   -.337E-01 0.137E+01 -.130E+01   -.172E-03 0.751E-03 -.101E-02
   0.269E+01 0.163E+03 0.591E+02   -.267E+01 -.162E+03 -.604E+02   -.246E-01 -.139E+01 0.131E+01   -.275E-03 -.954E-03 0.795E-03
   0.293E+01 -.138E+03 0.657E+02   -.289E+01 0.137E+03 -.671E+02   -.387E-01 0.136E+01 0.134E+01   -.199E-03 -.821E-05 -.589E-04
   0.274E+01 0.166E+03 -.468E+02   -.270E+01 -.165E+03 0.482E+02   -.475E-01 -.138E+01 -.134E+01   0.782E-03 0.182E-03 0.271E-03
   0.254E+00 0.108E+03 0.634E+01   -.233E+00 -.109E+03 -.687E+01   -.260E-01 0.302E+00 0.515E+00   0.196E-03 0.771E-03 0.266E-03
   0.473E+00 -.100E+03 0.383E+01   -.441E+00 0.101E+03 -.330E+01   -.293E-01 -.263E+00 -.524E+00   0.474E-04 0.601E-05 -.206E-03
   -.535E-01 0.106E+03 0.180E+01   0.613E-01 -.107E+03 -.130E+01   -.165E-01 0.320E+00 -.499E+00   0.343E-03 0.662E-03 -.494E-03
   0.164E+00 -.103E+03 0.495E+01   -.144E+00 0.103E+03 -.547E+01   -.264E-01 -.294E+00 0.519E+00   -.115E-03 -.395E-03 0.439E-03
   0.489E-01 -.586E+02 0.340E+01   -.575E-01 0.586E+02 -.339E+01   0.791E-02 0.501E-01 0.241E-01   0.113E-03 -.618E-03 0.164E-03
   0.124E+00 0.714E+02 0.219E+01   -.119E+00 -.713E+02 -.221E+01   0.440E-02 -.535E-01 -.110E-01   -.451E-05 0.634E-03 -.807E-04
   -.641E-02 -.571E+02 0.348E+01   0.253E-02 0.569E+02 -.353E+01   0.710E-02 0.874E-01 0.740E-02   0.653E-04 -.404E-03 0.178E-03
   0.107E-02 0.721E+02 0.104E+01   -.142E-01 -.720E+02 -.984E+00   0.170E-01 -.935E-01 -.216E-01   0.621E-04 0.561E-03 -.509E-04
   0.732E-02 0.275E+02 -.790E+00   -.847E-02 -.275E+02 0.755E+00   0.434E-02 -.616E-01 0.649E-01   0.310E-04 0.241E-03 0.138E-03
   0.128E-01 -.141E+02 0.252E+00   -.140E-01 0.141E+02 -.213E+00   0.158E-02 0.561E-01 -.663E-01   0.499E-04 -.285E-03 0.133E-04
   -.254E-02 0.276E+02 -.142E+01   0.118E-02 -.276E+02 0.145E+01   0.323E-02 -.593E-01 -.641E-01   -.217E-05 0.240E-03 0.107E-03
   -.129E-01 -.144E+02 0.121E+01   0.115E-01 0.143E+02 -.124E+01   0.151E-02 0.627E-01 0.666E-01   0.248E-05 -.194E-03 -.523E-04
   0.480E+01 -.134E+03 -.579E+02   -.479E+01 0.132E+03 0.592E+02   -.272E-01 0.140E+01 -.132E+01   -.404E-03 0.120E-02 -.127E-02
   0.319E+01 0.150E+03 0.519E+02   -.317E+01 -.149E+03 -.532E+02   -.830E-02 -.136E+01 0.132E+01   -.229E-03 -.935E-03 0.139E-04
   0.369E+01 -.136E+03 0.380E+02   -.366E+01 0.134E+03 -.393E+02   -.252E-01 0.137E+01 0.133E+01   0.203E-03 0.654E-03 0.168E-05
   0.259E+01 0.150E+03 -.461E+02   -.256E+01 -.149E+03 0.475E+02   -.394E-01 -.134E+01 -.132E+01   0.403E-03 -.858E-03 -.462E-03
   0.445E+00 0.105E+03 0.281E-01   -.415E+00 -.105E+03 -.558E+00   -.333E-01 0.295E+00 0.515E+00   0.422E-04 0.905E-03 0.523E-03
   0.693E+00 -.892E+02 -.122E+01   -.668E+00 0.895E+02 0.176E+01   -.181E-01 -.309E+00 -.523E+00   -.306E-04 -.887E-03 -.652E-03
   0.314E+00 0.106E+03 -.595E+01   -.286E+00 -.106E+03 0.646E+01   -.295E-01 0.302E+00 -.505E+00   -.837E-04 0.896E-03 -.306E-03
   0.283E+00 -.902E+02 0.661E+01   -.262E+00 0.905E+02 -.711E+01   -.229E-01 -.293E+00 0.492E+00   -.426E-04 -.805E-03 -.405E-03
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.154E+00 -.135E+01   0.213E-12 0.540E-12 -.256E-12   -.465E+03 0.294E+00 0.146E+01   -.491E-02 0.512E-02 0.674E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002149     -0.005317      0.035782
      0.00000     12.39458      3.05075         0.000737      0.015634     -0.036593
      1.93346     10.46111      5.78509         0.001971     -0.013022     -0.038693
      1.93346     12.39458      1.68358        -0.000113      0.016107      0.032681
      0.03505     18.25119      4.41482        -0.000821     -0.006863     -0.021845
      0.03776      4.60086      3.05186         0.003135      0.010847      0.025512
      1.96906     18.24903      5.79956         0.002650      0.001670      0.000427
      1.97448      4.60512      1.67437        -0.004771      0.001187     -0.022445
      0.01437      6.58079      4.40065        -0.008261      0.016568     -0.004554
      0.00172     16.27077      3.06634         0.002296     -0.001373      0.004963
      1.94554      6.58672      5.79726         0.004491     -0.004355     -0.003831
      1.93380     16.26667      1.67128         0.003555      0.013456     -0.004909
      0.00000     14.32804      4.41792         0.001297     -0.004034      0.035887
      0.00000      8.52765      3.05075         0.011140      0.000399     -0.034737
      1.93346     14.32804      5.78509        -0.004115     -0.024171     -0.045222
      1.93346      8.52765      1.68358         0.001658      0.018086      0.035689
      0.00000     10.46111      9.88659         0.003891     -0.014604      0.032915
      0.00000     12.39458      8.51942         0.000232      0.015466     -0.031551
      1.93346     10.46111     11.25376         0.001428     -0.016917     -0.029925
      1.93346     12.39458      7.15225         0.001274      0.016914      0.035817
      0.03057     18.24861      9.88182        -0.006688     -0.005178     -0.019362
      0.04053      4.60701      8.52692         0.005829      0.001444      0.014829
      1.96659     18.24514     11.26311         0.004051     -0.004334      0.014666
      1.97414      4.60697      7.14132        -0.005150     -0.001525     -0.014063
      0.00375      6.58590      9.87311         0.001216     -0.001357     -0.017587
      0.00101     16.27027      8.53506         0.002234     -0.009351      0.009711
      1.93738      6.58679     11.26528         0.005454     -0.010505      0.011563
      1.93354     16.26667      7.14070         0.001648      0.018266      0.001456
      0.00000     14.32804      9.88659         0.000516     -0.015413      0.041243
      0.00000      8.52765      8.51942        -0.001090      0.014404     -0.028661
      1.93346     14.32804     11.25376        -0.001837     -0.034503     -0.039839
      1.93346      8.52765      7.15225         0.003853      0.020594      0.036263
      0.00000     10.46111     15.35526         0.001055     -0.015265      0.042161
      0.00000     12.39458     13.98809         0.001119      0.016578     -0.035937
      1.93346     10.46111      0.31642         0.005017     -0.007155     -0.041070
      1.93346     12.39458     12.62092         0.001243      0.013429      0.039053
      0.03323     18.24459     15.34456        -0.005298      0.011882     -0.020474
      0.03987      4.60446     13.99541         0.000161      0.009317      0.018416
      1.96701     18.24508      0.32406         0.005557      0.005523      0.025300
      1.97356      4.60555     12.60937        -0.001663      0.006742     -0.012954
      0.00827      6.58436     15.34138        -0.002431      0.003717     -0.001241
     -0.00051     16.26564     14.00077         0.006109      0.009387      0.006014
      1.94096      6.58575      0.33028        -0.001654     -0.003171     -0.003723
      1.93267     16.26607     12.60821         0.003003      0.008567     -0.007144
      0.00000     14.32804     15.35526        -0.001278     -0.034941      0.053864
      0.00000      8.52765     13.98809         0.006580      0.009740     -0.034247
      1.93346     14.32804      0.31642        -0.002628     -0.019401     -0.050137
      1.93346      8.52765     12.62092         0.001480      0.009629      0.043375
      3.86693     10.46111      4.41792         0.002914     -0.001413      0.027471
      3.86693     12.39458      3.05075         0.000353      0.013372     -0.029185
      5.80039     10.46111      5.78509         0.001189     -0.013353     -0.039298
      5.80039     12.39458      1.68358         0.000066      0.015752      0.032595
      3.90284     18.24488      4.40885        -0.008228     -0.003453      0.002607
      3.90769      4.61153      3.06314        -0.007388     -0.011540      0.006863
      5.83456     18.25028      5.80072        -0.005646     -0.007042     -0.016989
      5.83701      4.60537      1.66979        -0.009742     -0.003473     -0.005208
      3.88169      6.59041      4.40799        -0.005094     -0.009677     -0.017440
      3.86816     16.26488      3.06250         0.002977      0.024068      0.012838
      5.81690      6.58647      5.79674        -0.008292     -0.007483      0.003791
      5.80322     16.26621      1.67228        -0.006148      0.016276     -0.005967
      3.86693     14.32804      4.41792        -0.000535     -0.021696      0.039048
      3.86693      8.52765      3.05075         0.009943      0.030887     -0.036997
      5.80039     14.32804      5.78509         0.003319     -0.016573     -0.043976
      5.80039      8.52765      1.68358         0.003968      0.012914      0.032024
      3.86693     10.46111      9.88659         0.003260     -0.013076      0.029258
      3.86693     12.39458      8.51942         0.000460      0.012985     -0.027377
      5.80039     10.46111     11.25376         0.001915     -0.016793     -0.030752
      5.80039     12.39458      7.15225         0.000231      0.017026      0.036456
      3.89978     18.24356      9.87532        -0.014098     -0.005875     -0.012661
      3.90928      4.60855      8.52592         0.004646      0.004615      0.011532
      5.82977     18.24526     11.26621         0.009077     -0.001012      0.006647
      5.84346      4.60393      7.13843        -0.015047      0.017266     -0.001076
      3.87193      6.58703      9.87301        -0.002855     -0.006060     -0.015121
      3.86730     16.26535      8.53111         0.006591     -0.001594      0.017695
      5.80478      6.58664     11.26654        -0.001151     -0.008464      0.005518
      5.80229     16.26705      7.14162        -0.002030      0.016531     -0.004467
      3.86693     14.32804      9.88659        -0.000353     -0.030072      0.042374
      3.86693      8.52765      8.51942         0.001670      0.014869     -0.032363
      5.80039     14.32804     11.25376        -0.000885     -0.027251     -0.038751
      5.80039      8.52765      7.15225         0.017024      0.017103      0.034588
      3.86693     10.46111     15.35526         0.000994     -0.014117      0.040538
      3.86693     12.39458     13.98809         0.000993      0.015422     -0.033961
      5.80039     10.46111      0.31642         0.003186     -0.006861     -0.040810
      5.80039     12.39458     12.62092         0.000458      0.013553      0.040038
      3.90236     18.24452     15.34602        -0.009467     -0.003767     -0.016550
      3.90636      4.60579     13.99615        -0.007859      0.006726      0.022339
      5.83525     18.24643      0.32794         0.003357     -0.007512      0.005812
      5.84013      4.60542     12.61001        -0.003917      0.003534     -0.010874
      3.87344      6.58575     15.34159         0.005146     -0.000092     -0.001100
      3.86512     16.26559     14.00070         0.015333      0.010105      0.013386
      5.80783      6.58646      0.32779        -0.003127      0.001125      0.000895
      5.79982     16.26586     12.61003        -0.005209      0.006114     -0.011170
      3.86693     14.32804     15.35526        -0.003639     -0.030724      0.054245
      3.86693      8.52765     13.98809         0.003302      0.015849     -0.037535
      5.80039     14.32804      0.31642         0.004665     -0.015922     -0.050492
      5.80039      8.52765     12.62092         0.002254      0.011082      0.047820
      7.43042     24.91026      8.58793        -0.004878      0.031040     -0.011090
      0.11985      3.28874      4.11872        -0.005694      0.007303      0.034649
      2.05494      3.29768      0.60009        -0.006277      0.017279     -0.016798
      0.12244      3.30329      9.60458        -0.012436      0.003092      0.006107
      2.05022      3.30194      6.06352         0.000970      0.018341     -0.009473
      0.11950      3.30094     15.07352        -0.004475      0.004185      0.011222
      2.05581      3.30233     11.53139        -0.008336      0.007630     -0.007218
      3.98568      3.30982      4.14393        -0.005217      0.006485     -0.008186
      5.91608      3.29817      0.59662        -0.011566      0.009676     -0.020045
      3.98993      3.30806      9.60703        -0.013635     -0.003699      0.004698
      5.92033      3.29898      6.06369         0.003851      0.005804     -0.011993
      3.98286      3.30371     15.07630         0.004212      0.004766     -0.000121
      5.91976      3.30258     11.53218        -0.005661      0.006272     -0.012939
      0.11805     19.55782      3.34035        -0.007705     -0.018714     -0.011581
      2.05068     19.55530      6.87547        -0.004978     -0.029719     -0.001575
      0.11195     19.55607      8.80804        -0.006833     -0.007277     -0.004579
      2.05068     19.54706     12.34278        -0.006586     -0.014418      0.000417
      0.11504     19.54850     14.26554        -0.010005     -0.023208      0.006134
      2.04836     19.54993      1.40187        -0.009047     -0.030423     -0.002416
      3.98230     19.54422      3.32596         0.001669     -0.011080      0.009627
      5.91210     19.55898      6.87232         0.011991     -0.010569      0.003218
      3.98291     19.54422      8.79427         0.002560     -0.004094      0.016663
      5.91116     19.55153     12.34096        -0.001337     -0.006714     -0.001630
      3.98249     19.54692     14.26613        -0.004342     -0.014496      0.004624
      5.91540     19.55124      1.40339         0.003736     -0.015762      0.002185
      7.09624      3.20626      4.76787         0.003914      0.012356      0.004466
      1.29685      3.22049     -0.05072         0.009560      0.005470      0.008196
      7.09621      3.22572     10.25290         0.010222      0.002681      0.002572
      1.29497      3.22468      5.41053        -0.008023      0.000413      0.004994
      7.09444      3.22285     15.72290         0.007134      0.005537     -0.002282
      1.29752      3.22707     10.88038         0.005572     -0.002775      0.000135
      3.22530      3.23688      4.79310         0.008072     -0.010294      0.001759
      5.15957      3.22164     -0.05688         0.011716      0.008219      0.012523
      3.23044      3.23394     10.25708         0.008132     -0.008215     -0.002294
      5.15972      3.22319      5.41536         0.008840      0.009027     -0.005765
      3.22689      3.23041     15.73067         0.002727      0.000278     -0.010331
      5.16149      3.22908     10.88034         0.013263      0.001001      0.003762
      7.09396     19.63624      2.69065         0.003441     -0.004950     -0.004080
      1.29368     19.63431      7.52651        -0.003767      0.001682     -0.002918
      7.08996     19.63292      8.15539         0.002686     -0.004619     -0.001299
      1.29221     19.62077     12.99379        -0.000606      0.008692      0.002956
      7.08947     19.62608     13.61649         0.006674     -0.002825     -0.002859
      1.29255     19.62391      2.05510        -0.002464      0.009048     -0.000422
      3.22442     19.61417      2.67401        -0.003907      0.016378     -0.007158
      5.15601     19.62896      7.52661        -0.007252     -0.000503      0.008539
      3.22518     19.62121      8.14232        -0.006779      0.005125      0.000851
      5.15560     19.62472     12.99574        -0.000887      0.001148     -0.001140
      3.22522     19.61841     13.61316        -0.001949      0.006834     -0.000524
      5.15819     19.62179      2.05616        -0.000977      0.007314      0.004426
      6.96358     26.97647     10.45452        -0.015759     -0.002069     -0.004222
      5.40767     26.30666     11.02267        -0.010988     -0.006960     -0.006067
      6.89534     26.04135     11.97091        -0.003665      0.003818      0.003730
      6.72877     23.62795     11.88915        -0.006345     -0.005926      0.000814
      5.22716     23.62301     10.92537        -0.004262      0.008795     -0.005544
      6.68742     22.79367     10.31477        -0.016964      0.011735     -0.005024
      6.60401     27.12981      7.04241        -0.011528      0.005579      0.020337
      6.20215     26.32600      5.50389        -0.006811      0.010154     -0.005266
      4.95497     26.49811      6.76669        -0.016141     -0.007035      0.015066
      4.77283     23.81591      6.66223        -0.007172      0.009629      0.012486
      6.03623     23.92028      5.40754        -0.009694     -0.008511     -0.000609
      6.32102     22.94820      6.87261        -0.015520      0.002123      0.016597
      0.55476     26.13472      8.55143         0.001193     -0.028522     -0.000575
      0.38263     23.58996      8.45457         0.014930     -0.005087      0.000423
      6.79205     24.89414     10.20026         0.014190      0.001140     -0.001525
      6.46951     25.03147      7.14854         0.016417      0.000093      0.034176
      6.49463     26.10819     10.94160         0.014769     -0.023664     -0.043008
      6.33157     23.68289     10.85759         0.016942      0.006151     -0.043705
      6.03195     26.30239      6.59709         0.022246     -0.022911      0.012637
      5.86719     23.87926      6.50060         0.020027      0.007667      0.002167
 -----------------------------------------------------------------------------------
    total drift:                               -0.006925      0.145520      0.112088


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7956473616 eV

  energy  without entropy=     -902.8851505541  energy(sigma->0) =     -902.82548176
 
 d Force = 0.1202987E-02[ 0.421E-03, 0.198E-02]  d Energy = 0.1177224E-02 0.258E-04
 d Force = 0.3083456E+01[ 0.309E+01, 0.307E+01]  d Ewald  = 0.3083455E+01 0.149E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001177  1 .order   -0.001203   -0.001985   -0.000421
  (g-gl).g = 0.332E-02      g.g   = 0.337E-02  gl.gl    = 0.313E-02
 g(Force)  = 0.337E-02   g(Stress)= 0.000E+00 ortho     = 0.348E-04
 gamma     =   1.06209
 trial     =   0.58168
 opt step  =   0.73853  (harmonic =   0.73853) maximal distance =0.01067752
 next E    =  -902.795730   (d E  =  -0.00126)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  150(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.1659041E-04  (-0.4355855E-02)
 number of electron     595.9999719 magnetization 
 augmentation part       -4.7294191 magnetization 

  free energy =  -0.902795627969E+03  energy without entropy=  -0.902884567177E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  150(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.8990576E-04  (-0.1038721E-03)
 number of electron     595.9999719 magnetization 
 augmentation part       -4.7287171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8585
  0.8585

  free energy =  -0.902795717875E+03  energy without entropy=  -0.902886050342E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  150(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2607587E-05  (-0.7458966E-05)
 number of electron     595.9999719 magnetization 
 augmentation part       -4.7287171 magnetization 

  free energy =  -0.902795720483E+03  energy without entropy=  -0.902883783967E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6462       2 -87.6458       3 -87.6448       4 -87.6443       5 -88.0222
       6 -88.0202       7 -88.0222       8 -88.0200       9 -87.6328      10 -87.6322
      11 -87.6304      12 -87.6295      13 -87.6534      14 -87.6553      15 -87.6540
      16 -87.6540      17 -87.6436      18 -87.6445      19 -87.6429      20 -87.6443
      21 -88.0200      22 -88.0229      23 -88.0189      24 -88.0254      25 -87.6302
      26 -87.6286      27 -87.6299      28 -87.6291      29 -87.6523      30 -87.6522
      31 -87.6507      32 -87.6548      33 -87.6441      34 -87.6436      35 -87.6440
      36 -87.6428      37 -88.0219      38 -88.0223      39 -88.0212      40 -88.0212
      41 -87.6288      42 -87.6289      43 -87.6286      44 -87.6281      45 -87.6523
      46 -87.6528      47 -87.6531      48 -87.6525      49 -87.6432      50 -87.6437
      51 -87.6446      52 -87.6448      53 -88.0209      54 -88.0210      55 -88.0213
      56 -88.0201      57 -87.6267      58 -87.6276      59 -87.6282      60 -87.6286
      61 -87.6519      62 -87.6520      63 -87.6551      64 -87.6547      65 -87.6436
      66 -87.6430      67 -87.6437      68 -87.6447      69 -88.0201      70 -88.0215
      71 -88.0201      72 -88.0193      73 -87.6287      74 -87.6244      75 -87.6302
      76 -87.6300      77 -87.6504      78 -87.6533      79 -87.6520      80 -87.6542
      81 -87.6433      82 -87.6434      83 -87.6441      84 -87.6435      85 -88.0192
      86 -88.0213      87 -88.0193      88 -88.0212      89 -87.6270      90 -87.6269
      91 -87.6287      92 -87.6286      93 -87.6526      94 -87.6519      95 -87.6540
      96 -87.6531      97 -86.2343      98 -74.8277      99 -74.8238     100 -74.8256
     101 -74.8328     102 -74.8181     103 -74.8221     104 -74.8149     105 -74.8150
     106 -74.8200     107 -74.8097     108 -74.8153     109 -74.8161     110 -74.8210
     111 -74.8244     112 -74.8187     113 -74.8145     114 -74.8165     115 -74.8206
     116 -74.8163     117 -74.8188     118 -74.8135     119 -74.8144     120 -74.8134
     121 -74.8068     122 -38.2338     123 -38.2156     124 -38.2184     125 -38.2341
     126 -38.2136     127 -38.2072     128 -38.2000     129 -38.1951     130 -38.2030
     131 -38.1941     132 -38.2003     133 -38.1960     134 -38.2250     135 -38.2192
     136 -38.2198     137 -38.2013     138 -38.2105     139 -38.2192     140 -38.2071
     141 -38.2024     142 -38.1943     143 -38.1965     144 -38.1986     145 -38.1973
     146 -34.9936     147 -34.7042     148 -34.7810     149 -34.7747     150 -34.6904
     151 -34.9715     152 -34.9814     153 -34.7647     154 -34.6923     155 -34.6844
     156 -34.7564     157 -34.9663     158 -33.4591     159 -33.4793     160 -66.0471
     161 -66.0348     162 -52.1211     163 -52.1139     164 -52.1057     165 -52.1014
 
 
 
 E-fermi :   2.2578     XC(G=0):  -6.8063     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4948      2.00000
      2     -19.4943      2.00000
      3     -19.4664      2.00000
      4     -19.4653      2.00000
      5     -19.4634      2.00000
      6     -19.4620      2.00000
      7     -19.0155      2.00000
      8     -19.0131      2.00000
      9     -19.0129      2.00000
     10     -19.0124      2.00000
     11     -19.0114      2.00000
     12     -19.0097      2.00000
     13     -19.0081      2.00000
     14     -19.0076      2.00000
     15     -19.0068      2.00000
     16     -19.0059      2.00000
     17     -19.0057      2.00000
     18     -19.0051      2.00000
     19     -18.6070      2.00000
     20     -18.6029      2.00000
     21     -18.6025      2.00000
     22     -18.5983      2.00000
     23     -18.5636      2.00000
     24     -18.5593      2.00000
     25     -15.4284      2.00000
     26     -15.1989      2.00000
     27     -10.5306      2.00000
     28     -10.4732      2.00000
     29     -10.2387      2.00000
     30      -9.9043      2.00000
     31      -9.7690      2.00000
     32      -9.7689      2.00000
     33      -9.4547      2.00000
     34      -9.4544      2.00000
     35      -9.4399      2.00000
     36      -9.0357      2.00000
     37      -9.0348      2.00000
     38      -8.9250      2.00000
     39      -8.7503      2.00000
     40      -8.6167      2.00000
     41      -8.6161      2.00000
     42      -8.3987      2.00000
     43      -8.3983      2.00000
     44      -8.3534      2.00000
     45      -8.2846      2.00000
     46      -8.2828      2.00000
     47      -8.2610      2.00000
     48      -8.2608      2.00000
     49      -8.1206      2.00000
     50      -8.1199      2.00000
     51      -8.1195      2.00000
     52      -8.1188      2.00000
     53      -8.1178      2.00000
     54      -8.1094      2.00000
     55      -8.1087      2.00000
     56      -8.0389      2.00000
     57      -8.0380      2.00000
     58      -8.0225      2.00000
     59      -8.0221      2.00000
     60      -8.0194      2.00000
     61      -8.0179      2.00000
     62      -8.0173      2.00000
     63      -8.0162      2.00000
     64      -7.8104      2.00000
     65      -7.8100      2.00000
     66      -7.8092      2.00000
     67      -7.8081      2.00000
     68      -7.7839      2.00000
     69      -7.7826      2.00000
     70      -7.6834      2.00000
     71      -7.4308      2.00000
     72      -7.4304      2.00000
     73      -7.3952      2.00000
     74      -7.3946      2.00000
     75      -7.3943      2.00000
     76      -7.3940      2.00000
     77      -7.1927      2.00000
     78      -7.1906      2.00000
     79      -7.1819      2.00000
     80      -7.1796      2.00000
     81      -6.9898      2.00000
     82      -6.9852      2.00000
     83      -6.9759      2.00000
     84      -6.8782      2.00000
     85      -6.8776      2.00000
     86      -6.7760      2.00000
     87      -6.7751      2.00000
     88      -6.7747      2.00000
     89      -6.7744      2.00000
     90      -6.4476      2.00000
     91      -6.1825      2.00000
     92      -6.1810      2.00000
     93      -6.1485      2.00000
     94      -6.1476      2.00000
     95      -6.1268      2.00000
     96      -6.0856      2.00000
     97      -6.0845      2.00000
     98      -6.0483      2.00000
     99      -6.0472      2.00000
    100      -6.0462      2.00000
    101      -6.0458      2.00000
    102      -6.0450      2.00000
    103      -5.6812      2.00000
    104      -5.4728      2.00000
    105      -5.4710      2.00000
    106      -5.4315      2.00000
    107      -5.4243      2.00000
    108      -5.3840      2.00000
    109      -5.3837      2.00000
    110      -5.3825      2.00000
    111      -5.3820      2.00000
    112      -5.1195      2.00000
    113      -5.1192      2.00000
    114      -5.1189      2.00000
    115      -5.1188      2.00000
    116      -5.0746      2.00000
    117      -5.0121      2.00000
    118      -5.0117      2.00000
    119      -4.8584      2.00000
    120      -4.8572      2.00000
    121      -4.8548      2.00000
    122      -4.8540      2.00000
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    321       3.6934     -0.00000
    322       3.6952     -0.00000
    323       3.6969     -0.00000
    324       3.7005     -0.00000
    325       3.7782     -0.00000
    326       3.7804     -0.00000
    327       3.7810     -0.00000
    328       3.7838     -0.00000
    329       4.0668     -0.00000
    330       4.0684     -0.00000
    331       4.0687     -0.00000
    332       4.0701     -0.00000
    333       4.1139     -0.00000
    334       4.1148     -0.00000
    335       4.2093     -0.00000
    336       4.2111     -0.00000
    337       4.2239     -0.00000
    338       4.2243     -0.00000
    339       4.4006     -0.00000
    340       4.4008     -0.00000
    341       4.4011     -0.00000
    342       4.4022     -0.00000
    343       4.4952     -0.00000
    344       4.4960     -0.00000
    345       4.4965     -0.00000
    346       4.4968     -0.00000
    347       4.4991     -0.00000
    348       4.5007     -0.00000
    349       4.5498     -0.00000
    350       4.5502     -0.00000
    351       4.5510     -0.00000
    352       4.5521     -0.00000
    353       4.5883     -0.00000
    354       4.5920     -0.00000
    355       4.8264     -0.00000
    356       4.8266     -0.00000
    357       4.8284     -0.00000
    358       4.8291     -0.00000
    359       4.9575     -0.00000
    360       4.9587     -0.00000
    361       4.9971     -0.00000
    362       4.9972     -0.00000
    363       4.9977     -0.00000
    364       4.9981     -0.00000
    365       5.0021     -0.00000
    366       5.0034     -0.00000
    367       5.1273     -0.00000
    368       5.1299     -0.00000
    369       5.1321     -0.00000
    370       5.1334     -0.00000
    371       5.1483     -0.00000
    372       5.1527     -0.00000
    373       5.3151     -0.00000
    374       5.3179     -0.00000
    375       5.3653     -0.00000
    376       5.3658     -0.00000
    377       5.3661     -0.00000
    378       5.3664     -0.00000
    379       5.4180     -0.00000
    380       5.4191     -0.00000
    381       5.4206     -0.00000
    382       5.4210     -0.00000
    383       5.6525     -0.00000
    384       5.6536     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.415  36.863  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
 -0.000  -0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
 -0.000  -0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.801
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23582.00347-33595.35010 23889.73453    51.06300   -52.45697    99.09115
  Hartree 30441.19438-24444.71582 29674.84833    31.96451   -48.62117    71.16470
  E(xc)   -2173.61325 -2176.86839 -2170.66327     0.07187    -0.00028     0.06175
  Local  -61445.63143 50533.59390-60904.36921   -80.36693   101.31251  -168.35393
  n-local  2965.74555  2971.38172  2981.23529     0.47745     0.25903     0.70018
  augment  -398.40167  -385.44290  -397.54065    -0.12497    -0.00050    -0.07748
  Kinetic  6760.54917  6812.30515  6613.10698    -2.94022    -0.62016    -2.59828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.8027772    -22.7454444    -51.2969826      0.1447107     -0.1275413     -0.0119287
  in kB       -2.5739169    -10.0891144    -22.7536167      0.0641888     -0.0565730     -0.0052912
  external PRESSURE =     -11.8055493 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.278E-02 0.277E+02 0.172E+01   0.204E-02 -.276E+02 -.174E+01   0.285E-02 -.518E-01 0.585E-01   0.378E-05 -.462E-02 -.636E-04
   -.658E-02 -.161E+02 0.171E+01   0.720E-02 0.160E+02 -.169E+01   0.991E-04 0.577E-01 -.604E-01   -.346E-05 0.651E-02 0.679E-03
   0.264E-01 0.275E+02 0.161E+01   -.264E-01 -.275E+02 -.158E+01   0.188E-02 -.564E-01 -.690E-01   0.161E-04 -.458E-02 0.634E-03
   0.147E-01 -.164E+02 0.826E+00   -.157E-01 0.164E+02 -.859E+00   0.847E-03 0.581E-01 0.670E-01   0.155E-04 0.647E-02 -.175E-03
   0.159E+01 -.148E+03 -.353E+02   -.157E+01 0.147E+03 0.367E+02   -.176E-01 0.133E+01 -.139E+01   -.412E-03 0.209E-01 0.326E-02
   0.258E+01 0.163E+03 0.580E+02   -.255E+01 -.161E+03 -.594E+02   -.340E-01 -.130E+01 0.142E+01   -.942E-03 -.187E-01 0.157E-02
   0.205E+01 -.142E+03 0.649E+02   -.207E+01 0.141E+03 -.663E+02   0.311E-01 0.142E+01 0.138E+01   -.590E-03 0.216E-01 0.255E-02
   0.221E+01 0.166E+03 -.468E+02   -.228E+01 -.165E+03 0.481E+02   0.640E-01 -.138E+01 -.140E+01   0.757E-04 -.181E-01 0.792E-04
   0.484E-01 0.109E+03 0.661E+01   -.500E-01 -.109E+03 -.709E+01   -.439E-02 0.308E+00 0.482E+00   0.129E-03 -.193E-01 0.928E-03
   0.145E+00 -.101E+03 0.374E+01   -.123E+00 0.101E+03 -.324E+01   -.201E-01 -.276E+00 -.497E+00   -.228E-03 0.202E-01 0.102E-02
   0.381E+00 0.107E+03 0.185E+01   -.350E+00 -.107E+03 -.133E+01   -.251E-01 0.316E+00 -.518E+00   0.173E-03 -.202E-01 0.115E-02
   0.436E+00 -.103E+03 0.487E+01   -.403E+00 0.103E+03 -.539E+01   -.290E-01 -.290E+00 0.525E+00   -.247E-03 0.201E-01 0.161E-03
   -.276E-01 -.587E+02 0.356E+01   0.211E-01 0.586E+02 -.351E+01   0.807E-02 0.794E-01 -.162E-01   -.683E-04 0.164E-01 0.240E-03
   0.105E+00 0.715E+02 0.194E+01   -.981E-01 -.714E+02 -.202E+01   0.396E-02 -.972E-01 0.391E-01   -.375E-04 -.140E-01 0.793E-03
   0.130E-01 -.571E+02 0.347E+01   -.292E-01 0.570E+02 -.352E+01   0.120E-01 0.729E-01 0.175E-02   0.403E-04 0.165E-01 0.615E-03
   0.526E-01 0.721E+02 0.103E+01   -.761E-01 -.720E+02 -.974E+00   0.250E-01 -.794E-01 -.174E-01   0.815E-04 -.138E-01 0.279E-03
   -.579E-02 0.275E+02 -.780E+00   0.694E-02 -.275E+02 0.750E+00   0.266E-02 -.533E-01 0.643E-01   0.190E-04 -.450E-02 -.476E-03
   -.144E-01 -.142E+02 0.249E+00   0.136E-01 0.141E+02 -.220E+00   0.102E-02 0.619E-01 -.612E-01   0.348E-05 0.678E-02 0.514E-03
   -.216E-02 0.276E+02 -.141E+01   -.267E-02 -.276E+02 0.145E+01   0.616E-02 -.569E-01 -.654E-01   0.225E-04 -.452E-02 0.329E-04
   0.134E-01 -.144E+02 0.121E+01   -.128E-01 0.144E+02 -.124E+01   0.708E-03 0.599E-01 0.671E-01   0.529E-05 0.672E-02 0.364E-04
   0.504E+00 -.131E+03 -.573E+02   -.487E+00 0.130E+03 0.586E+02   -.207E-01 0.136E+01 -.137E+01   -.114E-02 0.230E-01 -.150E-02
   0.193E+01 0.149E+03 0.516E+02   -.194E+01 -.148E+03 -.530E+02   0.121E-01 -.137E+01 0.137E+01   -.406E-03 -.211E-01 -.260E-03
   0.164E+01 -.140E+03 0.390E+02   -.165E+01 0.138E+03 -.403E+02   0.152E-01 0.136E+01 0.133E+01   0.504E-04 0.208E-01 -.217E-02
   0.223E+01 0.152E+03 -.462E+02   -.223E+01 -.150E+03 0.475E+02   -.783E-02 -.143E+01 -.138E+01   -.262E-03 -.207E-01 0.962E-03
   0.212E+00 0.105E+03 0.797E-01   -.180E+00 -.105E+03 -.589E+00   -.310E-01 0.298E+00 0.492E+00   -.713E-04 -.204E-01 -.828E-03
   -.142E+00 -.892E+02 -.124E+01   0.159E+00 0.895E+02 0.176E+01   -.159E-01 -.300E+00 -.511E+00   -.380E-03 0.227E-01 0.299E-03
   0.268E+00 0.106E+03 -.589E+01   -.243E+00 -.107E+03 0.641E+01   -.187E-01 0.304E+00 -.499E+00   0.132E-04 -.200E-01 -.306E-03
   0.378E+00 -.909E+02 0.648E+01   -.334E+00 0.912E+02 -.699E+01   -.417E-01 -.294E+00 0.513E+00   -.196E-03 0.225E-01 0.375E-03
   -.565E-01 -.553E+02 -.153E+01   0.507E-01 0.552E+02 0.158E+01   0.660E-02 0.657E-01 -.439E-02   -.128E-03 0.167E-01 -.352E-03
   -.259E-01 0.690E+02 0.231E+00   0.948E-03 -.689E+02 -.281E+00   0.240E-01 -.782E-01 0.219E-01   -.602E-04 -.147E-01 0.276E-03
   -.329E-01 -.564E+02 -.276E+01   0.183E-01 0.563E+02 0.273E+01   0.127E-01 0.466E-01 -.767E-02   0.233E-04 0.166E-01 -.505E-03
   0.129E+00 0.693E+02 0.126E+01   -.127E+00 -.691E+02 -.120E+01   0.126E-02 -.788E-01 -.142E-01   0.166E-03 -.147E-01 0.177E-03
   -.523E-02 0.279E+02 -.102E+01   0.152E-02 -.278E+02 0.989E+00   0.470E-02 -.597E-01 0.753E-01   -.128E-04 -.449E-02 -.564E-03
   -.764E-02 -.157E+02 -.189E+01   0.743E-02 0.157E+02 0.193E+01   0.128E-02 0.594E-01 -.680E-01   0.123E-04 0.648E-02 -.132E-03
   0.123E-01 0.279E+02 -.100E+00   -.101E-01 -.278E+02 0.130E+00   0.280E-02 -.500E-01 -.712E-01   0.266E-04 -.441E-02 0.314E-03
   -.355E-02 -.151E+02 -.211E+01   0.221E-02 0.151E+02 0.208E+01   0.258E-02 0.537E-01 0.768E-01   0.183E-04 0.656E-02 -.844E-03
   0.222E+01 -.159E+03 -.601E+02   -.221E+01 0.158E+03 0.615E+02   -.162E-01 0.142E+01 -.137E+01   -.148E-03 0.197E-01 -.128E-02
   0.225E+01 0.163E+03 0.431E+02   -.224E+01 -.161E+03 -.444E+02   -.713E-02 -.136E+01 0.136E+01   0.353E-04 -.195E-01 -.114E-02
   0.264E+01 -.162E+03 0.498E+02   -.262E+01 0.161E+03 -.512E+02   -.183E-01 0.141E+01 0.138E+01   -.934E-04 0.189E-01 -.970E-03
   0.248E+01 0.159E+03 -.604E+02   -.246E+01 -.157E+03 0.617E+02   -.209E-01 -.136E+01 -.135E+01   -.926E-04 -.197E-01 -.133E-02
   0.192E+00 0.112E+03 -.245E+00   -.171E+00 -.112E+03 -.261E+00   -.238E-01 0.309E+00 0.504E+00   -.741E-04 -.192E-01 -.980E-03
   0.146E+00 -.993E+02 -.872E+01   -.122E+00 0.996E+02 0.925E+01   -.162E-01 -.288E+00 -.526E+00   0.175E-04 0.215E-01 -.485E-03
   0.322E+00 0.112E+03 -.224E+01   -.295E+00 -.113E+03 0.274E+01   -.288E-01 0.315E+00 -.509E+00   -.219E-04 -.193E-01 0.391E-04
   0.237E+00 -.959E+02 -.518E+01   -.205E+00 0.962E+02 0.464E+01   -.288E-01 -.288E+00 0.531E+00   -.160E-03 0.215E-01 -.154E-02
   -.308E-01 -.608E+02 -.237E+01   0.184E-01 0.607E+02 0.240E+01   0.112E-01 0.465E-01 0.231E-01   -.375E-04 0.160E-01 -.375E-03
   0.506E-01 0.715E+02 -.211E+01   -.499E-01 -.714E+02 0.206E+01   0.598E-02 -.828E-01 0.170E-01   -.492E-04 -.143E-01 -.384E-03
   0.243E-01 -.615E+02 -.282E+00   -.309E-01 0.614E+02 0.245E+00   0.386E-02 0.676E-01 -.132E-01   0.277E-05 0.159E-01 0.150E-03
   0.183E-01 0.707E+02 -.248E+01   -.312E-01 -.705E+02 0.254E+01   0.140E-01 -.938E-01 -.721E-02   0.870E-04 -.143E-01 -.619E-03
   0.875E-02 0.276E+02 0.170E+01   -.798E-02 -.275E+02 -.174E+01   0.208E-02 -.430E-01 0.681E-01   -.850E-06 -.458E-02 -.546E-04
   0.754E-02 -.160E+02 0.173E+01   -.823E-02 0.160E+02 -.169E+01   0.106E-02 0.598E-01 -.675E-01   -.115E-04 0.651E-02 0.689E-03
   -.235E-01 0.275E+02 0.161E+01   0.207E-01 -.275E+02 -.158E+01   0.402E-02 -.547E-01 -.693E-01   -.201E-04 -.461E-02 0.648E-03
   -.157E-01 -.164E+02 0.830E+00   0.146E-01 0.164E+02 -.862E+00   0.119E-02 0.604E-01 0.662E-01   -.262E-04 0.647E-02 -.199E-03
   0.363E+01 -.148E+03 -.365E+02   -.361E+01 0.147E+03 0.378E+02   -.302E-01 0.137E+01 -.130E+01   0.109E-02 0.196E-01 0.368E-02
   0.266E+01 0.163E+03 0.590E+02   -.265E+01 -.162E+03 -.603E+02   -.224E-01 -.139E+01 0.131E+01   0.797E-03 -.179E-01 0.123E-02
   0.291E+01 -.138E+03 0.658E+02   -.288E+01 0.137E+03 -.671E+02   -.412E-01 0.136E+01 0.133E+01   0.291E-03 0.221E-01 0.208E-02
   0.277E+01 0.166E+03 -.469E+02   -.273E+01 -.165E+03 0.482E+02   -.518E-01 -.137E+01 -.134E+01   -.640E-03 -.185E-01 0.797E-03
   0.257E+00 0.108E+03 0.634E+01   -.235E+00 -.109E+03 -.687E+01   -.273E-01 0.299E+00 0.512E+00   -.826E-04 -.199E-01 0.330E-03
   0.471E+00 -.100E+03 0.383E+01   -.438E+00 0.101E+03 -.330E+01   -.301E-01 -.265E+00 -.521E+00   -.329E-04 0.203E-01 0.156E-02
   -.503E-01 0.106E+03 0.178E+01   0.581E-01 -.107E+03 -.128E+01   -.175E-01 0.319E+00 -.495E+00   -.297E-03 -.205E-01 0.154E-02
   0.156E+00 -.103E+03 0.495E+01   -.138E+00 0.103E+03 -.547E+01   -.256E-01 -.295E+00 0.518E+00   -.306E-05 0.204E-01 -.332E-04
   0.503E-01 -.587E+02 0.341E+01   -.586E-01 0.586E+02 -.339E+01   0.782E-02 0.521E-01 0.215E-01   -.525E-04 0.165E-01 0.307E-03
   0.124E+00 0.714E+02 0.218E+01   -.119E+00 -.713E+02 -.221E+01   0.423E-02 -.535E-01 -.995E-02   0.405E-04 -.143E-01 0.621E-03
   -.491E-02 -.571E+02 0.348E+01   0.152E-02 0.569E+02 -.353E+01   0.695E-02 0.857E-01 0.738E-02   -.916E-04 0.165E-01 0.562E-03
   0.172E-02 0.721E+02 0.104E+01   -.145E-01 -.720E+02 -.985E+00   0.168E-01 -.940E-01 -.235E-01   -.571E-04 -.141E-01 0.764E-04
   0.759E-02 0.275E+02 -.787E+00   -.864E-02 -.275E+02 0.754E+00   0.433E-02 -.619E-01 0.634E-01   -.230E-04 -.455E-02 -.514E-03
   0.127E-01 -.141E+02 0.249E+00   -.140E-01 0.141E+02 -.212E+00   0.168E-02 0.564E-01 -.648E-01   -.105E-04 0.677E-02 0.515E-03
   -.237E-02 0.276E+02 -.142E+01   0.116E-02 -.276E+02 0.145E+01   0.311E-02 -.594E-01 -.630E-01   -.131E-04 -.450E-02 0.469E-05
   -.130E-01 -.144E+02 0.122E+01   0.117E-01 0.143E+02 -.124E+01   0.152E-02 0.629E-01 0.655E-01   -.182E-04 0.671E-02 0.506E-04
   0.478E+01 -.134E+03 -.579E+02   -.477E+01 0.132E+03 0.592E+02   -.241E-01 0.140E+01 -.132E+01   0.106E-02 0.218E-01 -.478E-03
   0.316E+01 0.150E+03 0.519E+02   -.315E+01 -.149E+03 -.532E+02   -.688E-02 -.135E+01 0.132E+01   0.637E-03 -.205E-01 -.509E-04
   0.370E+01 -.136E+03 0.379E+02   -.366E+01 0.134E+03 -.393E+02   -.256E-01 0.137E+01 0.134E+01   0.458E-05 0.218E-01 -.256E-02
   0.259E+01 0.150E+03 -.462E+02   -.257E+01 -.149E+03 0.475E+02   -.416E-01 -.133E+01 -.131E+01   -.363E-03 -.207E-01 0.103E-02
   0.448E+00 0.105E+03 0.434E-01   -.416E+00 -.105E+03 -.569E+00   -.345E-01 0.293E+00 0.510E+00   -.166E-04 -.206E-01 -.131E-02
   0.687E+00 -.892E+02 -.123E+01   -.663E+00 0.895E+02 0.177E+01   -.179E-01 -.306E+00 -.521E+00   0.969E-04 0.226E-01 0.781E-03
   0.312E+00 0.106E+03 -.596E+01   -.285E+00 -.106E+03 0.647E+01   -.277E-01 0.299E+00 -.501E+00   0.158E-03 -.203E-01 -.179E-03
   0.275E+00 -.902E+02 0.661E+01   -.255E+00 0.905E+02 -.710E+01   -.222E-01 -.291E+00 0.492E+00   0.380E-04 0.228E-01 0.622E-03
   0.694E-01 -.553E+02 -.166E+01   -.777E-01 0.552E+02 0.169E+01   0.795E-02 0.433E-01 0.201E-01   0.164E-04 0.168E-01 -.315E-03
   0.294E-01 0.689E+02 0.262E+00   -.487E-01 -.688E+02 -.292E+00   0.206E-01 -.662E-01 -.191E-02   0.827E-04 -.148E-01 0.149E-03
   0.124E-01 -.563E+02 -.279E+01   -.217E-01 0.562E+02 0.276E+01   0.839E-02 0.627E-01 0.126E-03   -.350E-04 0.167E-01 -.590E-03
   0.112E+00 0.692E+02 0.127E+01   -.928E-01 -.691E+02 -.122E+01   -.112E-02 -.843E-01 -.186E-01   -.193E-03 -.148E-01 0.267E-03
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.345E+00 -.132E+01   0.639E-13 -.397E-11 -.284E-12   -.465E+03 0.381E+00 0.140E+01   0.324E-01 0.105E+00 0.345E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002129     -0.005427      0.036360
      0.00000     12.39458      3.05075         0.000740      0.015795     -0.037206
      1.93346     10.46111      5.78509         0.001939     -0.013087     -0.039086
      1.93346     12.39458      1.68358        -0.000154      0.016240      0.033111
      0.03505     18.25117      4.41486        -0.001115     -0.003662     -0.023331
      0.03774      4.60077      3.05164         0.003487      0.012044      0.024537
      1.96916     18.24900      5.79927         0.004483      0.004645      0.005720
      1.97463      4.60515      1.67459        -0.004299      0.000079     -0.024853
      0.01433      6.58048      4.40044        -0.005910      0.019026     -0.003480
      0.00193     16.27094      3.06644         0.001575     -0.003686      0.004087
      1.94536      6.58677      5.79725         0.005746     -0.005743     -0.003496
      1.93389     16.26671      1.67122         0.003557      0.012932     -0.004684
      0.00000     14.32804      4.41792         0.001497     -0.003715      0.035955
      0.00000      8.52765      3.05075         0.011125     -0.000434     -0.034765
      1.93346     14.32804      5.78509        -0.004206     -0.024300     -0.045359
      1.93346      8.52765      1.68358         0.001576      0.018974      0.036352
      0.00000     10.46111      9.88659         0.003847     -0.014732      0.033440
      0.00000     12.39458      8.51942         0.000217      0.015606     -0.032094
      1.93346     10.46111     11.25376         0.001375     -0.016980     -0.030380
      1.93346     12.39458      7.15225         0.001316      0.017041      0.036140
      0.03061     18.24857      9.88187        -0.005075     -0.004399     -0.017892
      0.04064      4.60695      8.52684         0.004795     -0.000705      0.017005
      1.96674     18.24514     11.26305         0.003830     -0.002570      0.015167
      1.97425      4.60689      7.14139        -0.004706     -0.001678     -0.016414
      0.00375      6.58583      9.87308         0.001041     -0.000766     -0.018581
      0.00118     16.27026      8.53512         0.001164     -0.009043      0.008392
      1.93726      6.58679     11.26523         0.006374     -0.010866      0.013149
      1.93364     16.26665      7.14070         0.001477      0.018762      0.000689
      0.00000     14.32804      9.88659         0.000648     -0.015607      0.041736
      0.00000      8.52765      8.51942        -0.000942      0.014441     -0.028852
      1.93346     14.32804     11.25376        -0.001840     -0.034824     -0.040243
      1.93346      8.52765      7.15225         0.003427      0.021061      0.036500
      0.00000     10.46111     15.35526         0.000997     -0.015299      0.042434
      0.00000     12.39458     13.98809         0.001100      0.016675     -0.036271
      1.93346     10.46111      0.31642         0.005041     -0.007189     -0.041610
      1.93346     12.39458     12.62092         0.001270      0.013550      0.039505
      0.03321     18.24459     15.34479        -0.005795      0.015432     -0.027811
      0.03988      4.60444     13.99532        -0.000048      0.010567      0.019369
      1.96708     18.24503      0.32396         0.004704      0.010738      0.030580
      1.97365      4.60549     12.60943        -0.002612      0.007528     -0.013540
      0.00828      6.58438     15.34154        -0.002578      0.003010     -0.003691
     -0.00047     16.26554     14.00064         0.007693      0.009922      0.008499
      1.94093      6.58584      0.33035        -0.001664     -0.004724     -0.002903
      1.93272     16.26598     12.60827         0.002853      0.010055     -0.008781
      0.00000     14.32804     15.35526        -0.001245     -0.035287      0.053853
      0.00000      8.52765     13.98809         0.006612      0.009602     -0.033981
      1.93346     14.32804      0.31642        -0.002728     -0.019500     -0.050507
      1.93346      8.52765     12.62092         0.001319      0.009578      0.043505
      3.86693     10.46111      4.41792         0.002866     -0.001474      0.028015
      3.86693     12.39458      3.05075         0.000381      0.013526     -0.029773
      5.80039     10.46111      5.78509         0.001174     -0.013367     -0.039658
      5.80039     12.39458      1.68358         0.000090      0.015844      0.033034
      3.90285     18.24490      4.40849        -0.006715     -0.004137      0.001845
      3.90780      4.61138      3.06351        -0.006319     -0.011444      0.006311
      5.83456     18.25027      5.80063        -0.007379     -0.009575     -0.018185
      5.83697      4.60542      1.66970        -0.010139     -0.003186     -0.002635
      3.88169      6.59057      4.40816        -0.005358     -0.011699     -0.017689
      3.86831     16.26489      3.06232         0.002391      0.023396      0.013209
      5.81708      6.58658      5.79658        -0.009955     -0.009076      0.005595
      5.80347     16.26613      1.67235        -0.007029      0.016575     -0.005930
      3.86693     14.32804      4.41792        -0.000568     -0.021079      0.039081
      3.86693      8.52765      3.05075         0.009937      0.031056     -0.037602
      5.80039     14.32804      5.78509         0.003489     -0.016805     -0.044339
      5.80039      8.52765      1.68358         0.003971      0.012585      0.031982
      3.86693     10.46111      9.88659         0.003265     -0.013093      0.029692
      3.86693     12.39458      8.51942         0.000456      0.013110     -0.027915
      5.80039     10.46111     11.25376         0.001902     -0.016780     -0.031092
      5.80039     12.39458      7.15225         0.000239      0.017124      0.036764
      3.89984     18.24368      9.87510        -0.012158     -0.003568     -0.014075
      3.90939      4.60831      8.52600         0.004681      0.006898      0.010832
      5.82971     18.24524     11.26623         0.009981      0.000846      0.008337
      5.84358      4.60384      7.13830        -0.015811      0.021472      0.002404
      3.87185      6.58703      9.87316        -0.002882     -0.006830     -0.017723
      3.86740     16.26523      8.53106         0.006574      0.000292      0.017261
      5.80475      6.58682     11.26632        -0.001054     -0.010679      0.007877
      5.80245     16.26699      7.14162        -0.002392      0.017057     -0.004404
      3.86693     14.32804      9.88659        -0.000339     -0.030381      0.043022
      3.86693      8.52765      8.51942         0.001466      0.014122     -0.032556
      5.80039     14.32804     11.25376        -0.000883     -0.027389     -0.038895
      5.80039      8.52765      7.15225         0.017484      0.017248      0.034703
      3.86693     10.46111     15.35526         0.000984     -0.014101      0.040844
      3.86693     12.39458     13.98809         0.001033      0.015474     -0.034302
      5.80039     10.46111      0.31642         0.003113     -0.006907     -0.041360
      5.80039     12.39458     12.62092         0.000450      0.013617      0.040381
      3.90241     18.24465     15.34621        -0.008918     -0.002130     -0.021941
      3.90641      4.60566     13.99612        -0.007847      0.007667      0.024662
      5.83523     18.24636      0.32815         0.004348     -0.006550      0.006507
      5.84012      4.60545     12.60991        -0.003396      0.004832     -0.010357
      3.87332      6.58577     15.34178         0.005938     -0.000949     -0.004102
      3.86516     16.26557     14.00052         0.015044      0.010852      0.017511
      5.80777      6.58643      0.32771        -0.003007      0.002321      0.002105
      5.79989     16.26571     12.61025        -0.005830      0.008010     -0.014577
      3.86693     14.32804     15.35526        -0.003736     -0.030107      0.054022
      3.86693      8.52765     13.98809         0.003191      0.015348     -0.037416
      5.80039     14.32804      0.31642         0.004960     -0.016205     -0.051001
      5.80039      8.52765     12.62092         0.002346      0.011374      0.048026
      7.43188     24.90986      8.58794        -0.003146      0.040079     -0.028979
      0.12010      3.28875      4.11838        -0.015643      0.003846      0.043483
      2.05521      3.29768      0.60015        -0.009625      0.018626     -0.017157
      0.12248      3.30316      9.60466        -0.010942      0.005037      0.003823
      2.05040      3.30196      6.06330        -0.002376      0.019101     -0.010135
      0.11940      3.30098     15.07347        -0.006384      0.002616      0.013520
      2.05592      3.30232     11.53140        -0.013691      0.006679     -0.012067
      3.98556      3.30927      4.14402        -0.006942      0.009721     -0.007263
      5.91619      3.29821      0.59675        -0.020706      0.006610     -0.029782
      3.98976      3.30774      9.60696        -0.018144     -0.004971      0.010606
      5.92043      3.29901      6.06377        -0.001451      0.001949     -0.020393
      3.98287      3.30357     15.07639         0.005570      0.005854     -0.001640
      5.91985      3.30251     11.53230        -0.013053      0.004216     -0.019909
      0.11793     19.55783      3.34033        -0.009221     -0.019079     -0.011245
      2.05092     19.55525      6.87557        -0.006517     -0.032529     -0.005258
      0.11208     19.55622      8.80820        -0.011584     -0.008135     -0.007154
      2.05065     19.54729     12.34273        -0.006760     -0.017889     -0.003294
      0.11491     19.54854     14.26529        -0.006087     -0.026690      0.013250
      2.04830     19.54999      1.40211        -0.007464     -0.034060     -0.008487
      3.98190     19.54458      3.32584         0.006280     -0.014564      0.015364
      5.91181     19.55873      6.87222         0.015360     -0.008185      0.002746
      3.98270     19.54457      8.79404         0.006636     -0.008203      0.023053
      5.91111     19.55166     12.34099        -0.002966     -0.008792     -0.003320
      3.98233     19.54700     14.26597         0.000187     -0.016300      0.010901
      5.91526     19.55123      1.40353         0.004524     -0.016029      0.001612
      7.09614      3.20586      4.76756         0.013315      0.013933     -0.002798
      1.29677      3.22051     -0.05040         0.012599      0.005287      0.009481
      7.09635      3.22563     10.25296         0.007921      0.002667      0.003694
      1.29485      3.22457      5.41056        -0.005065      0.000948      0.006520
      7.09424      3.22295     15.72290         0.009801      0.005794     -0.004126
      1.29738      3.22699     10.88040         0.010791     -0.002242      0.003950
      3.22514      3.23689      4.79328         0.009518     -0.011167      0.001201
      5.15947      3.22158     -0.05709         0.020656      0.009237      0.020352
      3.23016      3.23383     10.25723         0.013334     -0.007669     -0.006604
      5.15969      3.22319      5.41526         0.013994      0.009044     -0.001096
      3.22694      3.23029     15.73072         0.001361      0.000365     -0.009398
      5.16128      3.22877     10.88038         0.020908      0.001993      0.009567
      7.09379     19.63641      2.69067         0.004474     -0.005684     -0.002826
      1.29372     19.63433      7.52636        -0.003159      0.001645     -0.002967
      7.08984     19.63292      8.15563         0.006640     -0.004376      0.001264
      1.29204     19.62077     12.99351        -0.001413      0.009344      0.004575
      7.08930     19.62597     13.61646         0.002796     -0.002460     -0.006025
      1.29234     19.62400      2.05501        -0.004414      0.008952      0.001784
      3.22429     19.61415      2.67394        -0.010184      0.017597     -0.012258
      5.15579     19.62906      7.52635        -0.010005     -0.000816      0.010679
      3.22518     19.62113      8.14214        -0.012317      0.006223     -0.003677
      5.15546     19.62490     12.99569        -0.000248      0.000930     -0.001578
      3.22516     19.61857     13.61317        -0.006648      0.006721     -0.003775
      5.15807     19.62193      2.05618        -0.002568      0.007600      0.005328
      6.96399     26.97629     10.45399        -0.012173      0.003537     -0.007793
      5.40746     26.30685     11.02008        -0.010718     -0.007988     -0.005597
      6.89386     26.04164     11.97025        -0.000929      0.002493      0.011535
      6.72730     23.62765     11.88849        -0.003679     -0.005107      0.009589
      5.22689     23.62267     10.92273        -0.002621      0.010293     -0.004457
      6.68792     22.79346     10.31422        -0.016680      0.012263     -0.004643
      6.60422     27.12969      7.04308        -0.010106      0.006351      0.021676
      6.20087     26.32643      5.50480        -0.007100      0.010761     -0.009482
      4.95528     26.49795      6.76896        -0.024791     -0.003809      0.014832
      4.77306     23.81584      6.66433        -0.018606      0.007722      0.012523
      6.03482     23.91999      5.40824        -0.010699     -0.008819     -0.003052
      6.32106     22.94797      6.87304        -0.015334      0.003569      0.017206
      0.55631     26.13448      8.55103         0.000638     -0.030880     -0.000316
      0.38414     23.58992      8.45412         0.017233     -0.009016      0.000168
      6.79299     24.89385     10.19972         0.007612      0.007427      0.017169
      6.46959     25.03142      7.14851         0.033243     -0.005575      0.049740
      6.49457     26.10831     10.94065         0.008703     -0.029318     -0.053156
      6.33152     23.68274     10.85668         0.011990     -0.002712     -0.055520
      6.03179     26.30244      6.59809         0.025247     -0.021607      0.013328
      5.86685     23.87905      6.50146         0.026750      0.005429     -0.000055
 -----------------------------------------------------------------------------------
    total drift:                               -0.003030      0.141292      0.116485


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7957204827 eV

  energy  without entropy=     -902.8837839669  energy(sigma->0) =     -902.82507498
 
 d Force = 0.7285644E-04[ 0.321E-04, 0.114E-03]  d Energy = 0.7312110E-04-0.265E-06
 d Force = 0.8345355E+00[ 0.835E+00, 0.834E+00]  d Ewald  = 0.8345360E+00-0.409E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  151(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.6206174E-03  (-0.5029052E-01)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7297228 magnetization 

  free energy =  -0.902796338492E+03  energy without entropy=  -0.902884904625E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  151(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.7949733E-03  (-0.9892486E-03)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7251894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9465
  0.9465

  free energy =  -0.902797133466E+03  energy without entropy=  -0.902888478925E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  151(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1154435E-04  (-0.5970363E-04)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7292082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9152
  1.3632  0.4671

  free energy =  -0.902797145010E+03  energy without entropy=  -0.902882405123E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  151(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1264428E-03  (-0.3337341E-04)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7260936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2167
  2.3390  0.9791  0.3319

  free energy =  -0.902797018567E+03  energy without entropy=  -0.902888353484E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  151(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2835655E-04  (-0.1663913E-04)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7265932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1368
  2.3468  0.9343  0.9343  0.3319

  free energy =  -0.902796990211E+03  energy without entropy=  -0.902886417859E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  151(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.2369154E-05  (-0.3740623E-05)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7265932 magnetization 

  free energy =  -0.902796992580E+03  energy without entropy=  -0.902886345205E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6448       2 -87.6442       3 -87.6430       4 -87.6427       5 -88.0214
       6 -88.0193       7 -88.0223       8 -88.0192       9 -87.6315      10 -87.6309
      11 -87.6292      12 -87.6280      13 -87.6519      14 -87.6541      15 -87.6520
      16 -87.6524      17 -87.6422      18 -87.6433      19 -87.6416      20 -87.6426
      21 -88.0181      22 -88.0225      23 -88.0171      24 -88.0248      25 -87.6290
      26 -87.6273      27 -87.6286      28 -87.6275      29 -87.6514      30 -87.6507
      31 -87.6496      32 -87.6530      33 -87.6423      34 -87.6420      35 -87.6424
      36 -87.6415      37 -88.0207      38 -88.0206      39 -88.0197      40 -88.0199
      41 -87.6277      42 -87.6271      43 -87.6271      44 -87.6265      45 -87.6505
      46 -87.6514      47 -87.6517      48 -87.6513      49 -87.6418      50 -87.6422
      51 -87.6430      52 -87.6431      53 -88.0198      54 -88.0204      55 -88.0206
      56 -88.0197      57 -87.6257      58 -87.6265      59 -87.6272      60 -87.6274
      61 -87.6510      62 -87.6510      63 -87.6531      64 -87.6533      65 -87.6425
      66 -87.6418      67 -87.6422      68 -87.6431      69 -88.0187      70 -88.0213
      71 -88.0191      72 -88.0189      73 -87.6275      74 -87.6231      75 -87.6286
      76 -87.6285      77 -87.6495      78 -87.6524      79 -87.6510      80 -87.6529
      81 -87.6417      82 -87.6419      83 -87.6424      84 -87.6420      85 -88.0185
      86 -88.0203      87 -88.0179      88 -88.0200      89 -87.6258      90 -87.6254
      91 -87.6277      92 -87.6271      93 -87.6511      94 -87.6508      95 -87.6527
      96 -87.6519      97 -86.2397      98 -74.8281      99 -74.8258     100 -74.8251
     101 -74.8335     102 -74.8168     103 -74.8213     104 -74.8130     105 -74.8150
     106 -74.8171     107 -74.8085     108 -74.8141     109 -74.8156     110 -74.8223
     111 -74.8266     112 -74.8193     113 -74.8142     114 -74.8185     115 -74.8239
     116 -74.8151     117 -74.8185     118 -74.8123     119 -74.8140     120 -74.8146
     121 -74.8078     122 -38.2413     123 -38.2252     124 -38.2253     125 -38.2346
     126 -38.2155     127 -38.2098     128 -38.1977     129 -38.2018     130 -38.2037
     131 -38.1942     132 -38.2021     133 -38.1999     134 -38.2292     135 -38.2216
     136 -38.2234     137 -38.2029     138 -38.2123     139 -38.2226     140 -38.2043
     141 -38.1988     142 -38.1903     143 -38.1964     144 -38.1999     145 -38.1979
     146 -35.0039     147 -34.6988     148 -34.7794     149 -34.7734     150 -34.6855
     151 -34.9833     152 -34.9841     153 -34.7682     154 -34.6862     155 -34.6836
     156 -34.7647     157 -34.9706     158 -33.4709     159 -33.4783     160 -66.0553
     161 -66.0426     162 -52.1276     163 -52.1189     164 -52.1105     165 -52.1057
 
 
 
 E-fermi :   2.2578     XC(G=0):  -6.8057     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4964      2.00000
      2     -19.4957      2.00000
      3     -19.4679      2.00000
      4     -19.4661      2.00000
      5     -19.4655      2.00000
      6     -19.4642      2.00000
      7     -19.0161      2.00000
      8     -19.0145      2.00000
      9     -19.0138      2.00000
     10     -19.0134      2.00000
     11     -19.0132      2.00000
     12     -19.0113      2.00000
     13     -19.0106      2.00000
     14     -19.0094      2.00000
     15     -19.0094      2.00000
     16     -19.0071      2.00000
     17     -19.0066      2.00000
     18     -19.0064      2.00000
     19     -18.6076      2.00000
     20     -18.6044      2.00000
     21     -18.6040      2.00000
     22     -18.5995      2.00000
     23     -18.5648      2.00000
     24     -18.5606      2.00000
     25     -15.4388      2.00000
     26     -15.2082      2.00000
     27     -10.5376      2.00000
     28     -10.4790      2.00000
     29     -10.2373      2.00000
     30      -9.9030      2.00000
     31      -9.7677      2.00000
     32      -9.7674      2.00000
     33      -9.4536      2.00000
     34      -9.4530      2.00000
     35      -9.4388      2.00000
     36      -9.0346      2.00000
     37      -9.0338      2.00000
     38      -8.9241      2.00000
     39      -8.7531      2.00000
     40      -8.6156      2.00000
     41      -8.6151      2.00000
     42      -8.3974      2.00000
     43      -8.3968      2.00000
     44      -8.3524      2.00000
     45      -8.2835      2.00000
     46      -8.2820      2.00000
     47      -8.2597      2.00000
     48      -8.2596      2.00000
     49      -8.1211      2.00000
     50      -8.1195      2.00000
     51      -8.1192      2.00000
     52      -8.1187      2.00000
     53      -8.1181      2.00000
     54      -8.1081      2.00000
     55      -8.1075      2.00000
     56      -8.0384      2.00000
     57      -8.0378      2.00000
     58      -8.0219      2.00000
     59      -8.0213      2.00000
     60      -8.0191      2.00000
     61      -8.0179      2.00000
     62      -8.0176      2.00000
     63      -8.0167      2.00000
     64      -7.8103      2.00000
     65      -7.8097      2.00000
     66      -7.8091      2.00000
     67      -7.8081      2.00000
     68      -7.7840      2.00000
     69      -7.7832      2.00000
     70      -7.6826      2.00000
     71      -7.4308      2.00000
     72      -7.4305      2.00000
     73      -7.3943      2.00000
     74      -7.3939      2.00000
     75      -7.3937      2.00000
     76      -7.3935      2.00000
     77      -7.1940      2.00000
     78      -7.1918      2.00000
     79      -7.1840      2.00000
     80      -7.1813      2.00000
     81      -6.9919      2.00000
     82      -6.9878      2.00000
     83      -6.9750      2.00000
     84      -6.8776      2.00000
     85      -6.8773      2.00000
     86      -6.7749      2.00000
     87      -6.7744      2.00000
     88      -6.7740      2.00000
     89      -6.7736      2.00000
     90      -6.4463      2.00000
     91      -6.1815      2.00000
     92      -6.1807      2.00000
     93      -6.1494      2.00000
     94      -6.1479      2.00000
     95      -6.1254      2.00000
     96      -6.0867      2.00000
     97      -6.0849      2.00000
     98      -6.0564      2.00000
     99      -6.0461      2.00000
    100      -6.0459      2.00000
    101      -6.0452      2.00000
    102      -6.0445      2.00000
    103      -5.6802      2.00000
    104      -5.4712      2.00000
    105      -5.4702      2.00000
    106      -5.4304      2.00000
    107      -5.4233      2.00000
    108      -5.3826      2.00000
    109      -5.3825      2.00000
    110      -5.3817      2.00000
    111      -5.3810      2.00000
    112      -5.1180      2.00000
    113      -5.1177      2.00000
    114      -5.1175      2.00000
    115      -5.1173      2.00000
    116      -5.0740      2.00000
    117      -5.0110      2.00000
    118      -5.0106      2.00000
    119      -4.8566      2.00000
    120      -4.8560      2.00000
    121      -4.8535      2.00000
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    320       3.6686     -0.00000
    321       3.6944     -0.00000
    322       3.6966     -0.00000
    323       3.6982     -0.00000
    324       3.7009     -0.00000
    325       3.7800     -0.00000
    326       3.7819     -0.00000
    327       3.7826     -0.00000
    328       3.7853     -0.00000
    329       4.0685     -0.00000
    330       4.0698     -0.00000
    331       4.0700     -0.00000
    332       4.0713     -0.00000
    333       4.1157     -0.00000
    334       4.1165     -0.00000
    335       4.2105     -0.00000
    336       4.2126     -0.00000
    337       4.2255     -0.00000
    338       4.2258     -0.00000
    339       4.4015     -0.00000
    340       4.4019     -0.00000
    341       4.4023     -0.00000
    342       4.4035     -0.00000
    343       4.4965     -0.00000
    344       4.4974     -0.00000
    345       4.4980     -0.00000
    346       4.4983     -0.00000
    347       4.5003     -0.00000
    348       4.5017     -0.00000
    349       4.5511     -0.00000
    350       4.5516     -0.00000
    351       4.5525     -0.00000
    352       4.5534     -0.00000
    353       4.5898     -0.00000
    354       4.5931     -0.00000
    355       4.8278     -0.00000
    356       4.8283     -0.00000
    357       4.8299     -0.00000
    358       4.8306     -0.00000
    359       4.9590     -0.00000
    360       4.9605     -0.00000
    361       4.9985     -0.00000
    362       4.9987     -0.00000
    363       4.9991     -0.00000
    364       4.9994     -0.00000
    365       5.0030     -0.00000
    366       5.0044     -0.00000
    367       5.1286     -0.00000
    368       5.1311     -0.00000
    369       5.1333     -0.00000
    370       5.1344     -0.00000
    371       5.1492     -0.00000
    372       5.1532     -0.00000
    373       5.3166     -0.00000
    374       5.3195     -0.00000
    375       5.3661     -0.00000
    376       5.3662     -0.00000
    377       5.3668     -0.00000
    378       5.3670     -0.00000
    379       5.4193     -0.00000
    380       5.4207     -0.00000
    381       5.4219     -0.00000
    382       5.4226     -0.00000
    383       5.6541     -0.00000
    384       5.6551     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.415  36.863  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
 -0.000  -0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
 -0.000  -0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23586.45863-33593.27737 23886.36420    50.69144   -51.60408    98.32586
  Hartree 30442.23260-24440.11584 29669.59626    31.86933   -48.17897    71.06575
  E(xc)   -2173.62842 -2176.89568 -2170.69198     0.06926     0.00420     0.06350
  Local  -61450.95364 50527.11541-60895.90219   -79.95662   100.16420  -167.55975
  n-local  2965.52009  2971.41185  2981.04979     0.48776     0.22883     0.62539
  augment  -398.38925  -385.43901  -397.51043    -0.12079    -0.00757    -0.07292
  Kinetic  6760.68742  6812.25542  6613.62407    -2.87121    -0.72117    -2.52493
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7215552    -22.5942055    -51.1192813      0.1691747     -0.1145664     -0.0770854
  in kB       -2.5378895    -10.0220299    -22.6747944      0.0750402     -0.0508178     -0.0341925
  external PRESSURE =     -11.7449046 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.297E-02 0.277E+02 0.171E+01   0.251E-02 -.276E+02 -.173E+01   0.257E-02 -.524E-01 0.591E-01   0.800E-05 -.231E-04 -.201E-04
   -.724E-02 -.161E+02 0.172E+01   0.765E-02 0.160E+02 -.169E+01   0.340E-03 0.572E-01 -.613E-01   -.108E-05 -.130E-03 -.482E-04
   0.262E-01 0.275E+02 0.161E+01   -.260E-01 -.275E+02 -.157E+01   0.186E-02 -.555E-01 -.712E-01   -.582E-04 -.810E-05 0.518E-04
   0.142E-01 -.164E+02 0.825E+00   -.152E-01 0.164E+02 -.860E+00   0.946E-03 0.581E-01 0.680E-01   -.545E-04 -.252E-03 -.884E-04
   0.156E+01 -.148E+03 -.354E+02   -.155E+01 0.147E+03 0.368E+02   -.133E-01 0.134E+01 -.138E+01   -.145E-03 -.725E-04 -.160E-02
   0.262E+01 0.163E+03 0.580E+02   -.258E+01 -.162E+03 -.594E+02   -.355E-01 -.131E+01 0.141E+01   0.339E-03 0.221E-03 0.100E-02
   0.210E+01 -.142E+03 0.650E+02   -.213E+01 0.141E+03 -.663E+02   0.230E-01 0.141E+01 0.138E+01   0.530E-03 0.962E-04 -.576E-03
   0.222E+01 0.166E+03 -.468E+02   -.229E+01 -.165E+03 0.482E+02   0.648E-01 -.138E+01 -.139E+01   0.117E-05 -.613E-04 -.337E-03
   0.454E-01 0.109E+03 0.660E+01   -.464E-01 -.109E+03 -.708E+01   -.302E-02 0.314E+00 0.489E+00   -.126E-03 -.235E-04 -.395E-03
   0.138E+00 -.101E+03 0.377E+01   -.116E+00 0.101E+03 -.326E+01   -.194E-01 -.287E+00 -.505E+00   -.256E-04 0.135E-02 0.280E-03
   0.389E+00 0.107E+03 0.183E+01   -.356E+00 -.107E+03 -.131E+01   -.265E-01 0.317E+00 -.519E+00   -.118E-03 0.169E-03 -.373E-03
   0.437E+00 -.103E+03 0.488E+01   -.404E+00 0.103E+03 -.542E+01   -.302E-01 -.305E+00 0.532E+00   0.148E-03 0.140E-02 0.206E-03
   -.235E-01 -.587E+02 0.357E+01   0.179E-01 0.586E+02 -.352E+01   0.782E-02 0.813E-01 -.181E-01   0.127E-05 0.224E-03 0.180E-03
   0.104E+00 0.715E+02 0.194E+01   -.970E-01 -.714E+02 -.201E+01   0.385E-02 -.963E-01 0.381E-01   -.739E-05 -.131E-03 -.190E-03
   0.132E-01 -.571E+02 0.346E+01   -.298E-01 0.570E+02 -.351E+01   0.125E-01 0.751E-01 0.285E-02   -.127E-03 -.949E-05 -.211E-04
   0.496E-01 0.720E+02 0.102E+01   -.728E-01 -.719E+02 -.967E+00   0.249E-01 -.770E-01 -.145E-01   -.112E-03 -.494E-04 -.215E-03
   -.666E-02 0.275E+02 -.784E+00   0.764E-02 -.275E+02 0.753E+00   0.279E-02 -.533E-01 0.654E-01   -.213E-04 0.161E-03 0.125E-04
   -.144E-01 -.142E+02 0.250E+00   0.135E-01 0.141E+02 -.220E+00   0.106E-02 0.621E-01 -.616E-01   0.798E-05 0.159E-04 -.269E-04
   -.247E-02 0.276E+02 -.141E+01   -.269E-02 -.276E+02 0.145E+01   0.647E-02 -.572E-01 -.665E-01   -.299E-04 0.241E-03 0.590E-04
   0.136E-01 -.144E+02 0.121E+01   -.127E-01 0.144E+02 -.124E+01   0.685E-03 0.592E-01 0.696E-01   -.336E-04 -.533E-04 -.371E-04
   0.520E+00 -.131E+03 -.573E+02   -.502E+00 0.130E+03 0.586E+02   -.180E-01 0.137E+01 -.136E+01   0.312E-03 -.265E-03 -.183E-03
   0.193E+01 0.149E+03 0.517E+02   -.194E+01 -.148E+03 -.530E+02   0.816E-02 -.138E+01 0.136E+01   0.167E-03 -.472E-03 0.705E-03
   0.160E+01 -.140E+03 0.390E+02   -.161E+01 0.138E+03 -.403E+02   0.946E-02 0.136E+01 0.132E+01   -.156E-03 -.144E-03 -.106E-03
   0.223E+01 0.152E+03 -.463E+02   -.222E+01 -.150E+03 0.476E+02   -.579E-02 -.142E+01 -.137E+01   -.655E-04 -.367E-03 -.661E-03
   0.217E+00 0.105E+03 0.659E-01   -.185E+00 -.105E+03 -.577E+00   -.299E-01 0.302E+00 0.501E+00   0.201E-05 0.112E-03 -.250E-03
   -.132E+00 -.892E+02 -.122E+01   0.150E+00 0.895E+02 0.174E+01   -.214E-01 -.300E+00 -.523E+00   0.159E-03 -.211E-03 0.232E-03
   0.281E+00 0.106E+03 -.589E+01   -.255E+00 -.107E+03 0.641E+01   -.207E-01 0.312E+00 -.504E+00   0.985E-04 -.970E-04 -.265E-04
   0.380E+00 -.909E+02 0.647E+01   -.337E+00 0.912E+02 -.698E+01   -.410E-01 -.301E+00 0.512E+00   0.108E-03 0.677E-04 -.106E-03
   -.494E-01 -.553E+02 -.154E+01   0.445E-01 0.552E+02 0.159E+01   0.589E-02 0.626E-01 -.802E-03   0.871E-04 0.683E-04 -.775E-04
   -.252E-01 0.689E+02 0.225E+00   0.103E-02 -.689E+02 -.275E+00   0.238E-01 -.766E-01 0.213E-01   0.490E-04 0.203E-03 -.221E-03
   -.327E-01 -.564E+02 -.277E+01   0.180E-01 0.563E+02 0.274E+01   0.131E-01 0.465E-01 -.942E-02   -.213E-04 -.517E-04 -.813E-04
   0.122E+00 0.693E+02 0.125E+01   -.121E+00 -.692E+02 -.120E+01   0.138E-02 -.793E-01 -.136E-01   -.170E-03 0.357E-03 -.104E-03
   -.491E-02 0.279E+02 -.102E+01   0.112E-02 -.278E+02 0.984E+00   0.472E-02 -.592E-01 0.768E-01   0.965E-05 -.886E-05 0.492E-04
   -.882E-02 -.157E+02 -.189E+01   0.844E-02 0.157E+02 0.193E+01   0.152E-02 0.588E-01 -.701E-01   -.239E-04 -.108E-03 0.720E-04
   0.118E-01 0.279E+02 -.952E-01   -.973E-02 -.278E+02 0.127E+00   0.294E-02 -.499E-01 -.726E-01   -.492E-04 -.129E-03 -.117E-04
   -.396E-02 -.151E+02 -.212E+01   0.260E-02 0.151E+02 0.208E+01   0.276E-02 0.539E-01 0.776E-01   -.233E-04 -.910E-04 0.670E-04
   0.219E+01 -.159E+03 -.602E+02   -.218E+01 0.158E+03 0.616E+02   -.120E-01 0.140E+01 -.135E+01   -.156E-03 -.191E-04 0.396E-03
   0.222E+01 0.163E+03 0.432E+02   -.222E+01 -.161E+03 -.445E+02   -.865E-02 -.136E+01 0.135E+01   -.172E-03 0.930E-03 -.687E-04
   0.264E+01 -.162E+03 0.500E+02   -.262E+01 0.161E+03 -.514E+02   -.262E-01 0.140E+01 0.135E+01   0.165E-03 0.550E-03 0.195E-02
   0.247E+01 0.159E+03 -.604E+02   -.245E+01 -.157E+03 0.618E+02   -.226E-01 -.137E+01 -.134E+01   0.398E-04 0.432E-04 -.852E-03
   0.192E+00 0.112E+03 -.224E+00   -.171E+00 -.112E+03 -.285E+00   -.250E-01 0.310E+00 0.502E+00   0.520E-04 0.543E-03 0.347E-03
   0.132E+00 -.993E+02 -.873E+01   -.109E+00 0.996E+02 0.927E+01   -.172E-01 -.288E+00 -.524E+00   -.211E-03 -.250E-03 0.392E-04
   0.331E+00 0.112E+03 -.223E+01   -.302E+00 -.113E+03 0.274E+01   -.292E-01 0.314E+00 -.509E+00   0.610E-04 0.648E-03 0.177E-03
   0.226E+00 -.958E+02 -.520E+01   -.195E+00 0.962E+02 0.466E+01   -.260E-01 -.291E+00 0.535E+00   0.514E-04 -.233E-03 -.978E-04
   -.313E-01 -.608E+02 -.237E+01   0.195E-01 0.607E+02 0.240E+01   0.111E-01 0.464E-01 0.244E-01   -.282E-04 -.145E-03 -.106E-03
   0.522E-01 0.715E+02 -.210E+01   -.515E-01 -.714E+02 0.205E+01   0.588E-02 -.846E-01 0.163E-01   0.352E-04 0.423E-03 0.337E-03
   0.269E-01 -.615E+02 -.286E+00   -.336E-01 0.614E+02 0.248E+00   0.417E-02 0.708E-01 -.113E-01   -.279E-05 -.440E-04 -.107E-03
   0.179E-01 0.707E+02 -.247E+01   -.305E-01 -.705E+02 0.252E+01   0.139E-01 -.953E-01 -.749E-02   -.239E-04 0.409E-03 0.249E-03
   0.868E-02 0.276E+02 0.170E+01   -.825E-02 -.275E+02 -.174E+01   0.232E-02 -.433E-01 0.688E-01   -.171E-04 -.288E-04 0.305E-04
   0.823E-02 -.160E+02 0.173E+01   -.900E-02 0.160E+02 -.169E+01   0.123E-02 0.597E-01 -.681E-01   0.154E-04 -.227E-03 -.137E-03
   -.231E-01 0.275E+02 0.161E+01   0.202E-01 -.275E+02 -.157E+01   0.395E-02 -.547E-01 -.706E-01   0.625E-04 0.213E-04 -.332E-06
   -.151E-01 -.164E+02 0.829E+00   0.140E-01 0.164E+02 -.863E+00   0.126E-02 0.603E-01 0.672E-01   0.669E-04 -.227E-03 -.815E-04
   0.357E+01 -.148E+03 -.365E+02   -.355E+01 0.147E+03 0.378E+02   -.256E-01 0.138E+01 -.129E+01   -.308E-03 -.122E-03 -.794E-03
   0.261E+01 0.163E+03 0.591E+02   -.259E+01 -.162E+03 -.604E+02   -.237E-01 -.138E+01 0.130E+01   -.368E-03 -.590E-03 0.746E-03
   0.289E+01 -.138E+03 0.658E+02   -.285E+01 0.137E+03 -.671E+02   -.417E-01 0.135E+01 0.132E+01   -.340E-03 -.144E-02 -.165E-02
   0.277E+01 0.166E+03 -.469E+02   -.273E+01 -.165E+03 0.483E+02   -.481E-01 -.137E+01 -.132E+01   0.604E-04 0.161E-03 -.563E-03
   0.254E+00 0.108E+03 0.634E+01   -.231E+00 -.109E+03 -.686E+01   -.277E-01 0.297E+00 0.513E+00   0.231E-04 0.304E-03 0.864E-04
   0.466E+00 -.100E+03 0.384E+01   -.434E+00 0.101E+03 -.331E+01   -.333E-01 -.284E+00 -.523E+00   0.818E-04 0.161E-02 -.175E-03
   -.412E-01 0.106E+03 0.177E+01   0.467E-01 -.107E+03 -.127E+01   -.209E-01 0.320E+00 -.492E+00   0.211E-03 0.312E-03 -.474E-03
   0.136E+00 -.103E+03 0.496E+01   -.119E+00 0.103E+03 -.549E+01   -.227E-01 -.308E+00 0.524E+00   -.124E-03 0.126E-02 0.244E-03
   0.559E-01 -.586E+02 0.343E+01   -.640E-01 0.586E+02 -.340E+01   0.765E-02 0.612E-01 0.151E-01   0.106E-03 0.270E-04 0.340E-03
   0.122E+00 0.714E+02 0.218E+01   -.116E+00 -.713E+02 -.221E+01   0.416E-02 -.549E-01 -.101E-01   -.224E-04 0.180E-03 -.248E-03
   -.195E-02 -.570E+02 0.347E+01   -.195E-02 0.569E+02 -.352E+01   0.740E-02 0.852E-01 0.652E-02   0.113E-03 0.190E-03 0.562E-04
   0.227E-02 0.721E+02 0.104E+01   -.150E-01 -.720E+02 -.985E+00   0.164E-01 -.953E-01 -.233E-01   0.841E-04 0.144E-03 -.651E-04
   0.835E-02 0.275E+02 -.789E+00   -.930E-02 -.275E+02 0.756E+00   0.427E-02 -.626E-01 0.638E-01   0.208E-04 0.210E-03 0.866E-04
   0.127E-01 -.141E+02 0.250E+00   -.142E-01 0.141E+02 -.212E+00   0.197E-02 0.566E-01 -.652E-01   0.446E-05 0.283E-04 -.441E-04
   -.222E-02 0.276E+02 -.141E+01   0.123E-02 -.276E+02 0.145E+01   0.288E-02 -.594E-01 -.644E-01   0.251E-04 0.179E-03 0.977E-04
   -.129E-01 -.144E+02 0.121E+01   0.116E-01 0.143E+02 -.124E+01   0.160E-02 0.621E-01 0.675E-01   0.432E-04 0.238E-04 -.344E-04
   0.473E+01 -.134E+03 -.579E+02   -.472E+01 0.132E+03 0.592E+02   -.163E-01 0.140E+01 -.131E+01   -.348E-03 0.132E-03 -.567E-03
   0.307E+01 0.150E+03 0.519E+02   -.306E+01 -.149E+03 -.532E+02   -.113E-01 -.136E+01 0.131E+01   -.507E-03 -.201E-03 0.234E-03
   0.371E+01 -.136E+03 0.379E+02   -.367E+01 0.134E+03 -.393E+02   -.308E-01 0.137E+01 0.133E+01   0.142E-03 -.274E-03 0.610E-05
   0.261E+01 0.150E+03 -.462E+02   -.258E+01 -.149E+03 0.475E+02   -.370E-01 -.133E+01 -.130E+01   0.255E-03 0.657E-03 -.414E-04
   0.454E+00 0.105E+03 0.569E-01   -.419E+00 -.105E+03 -.580E+00   -.367E-01 0.293E+00 0.507E+00   0.565E-04 0.243E-03 0.308E-03
   0.671E+00 -.892E+02 -.124E+01   -.647E+00 0.895E+02 0.177E+01   -.198E-01 -.303E+00 -.529E+00   -.315E-04 -.169E-03 -.156E-03
   0.303E+00 0.106E+03 -.595E+01   -.279E+00 -.106E+03 0.646E+01   -.239E-01 0.301E+00 -.501E+00   -.171E-03 0.241E-03 -.176E-03
   0.252E+00 -.901E+02 0.658E+01   -.233E+00 0.905E+02 -.708E+01   -.202E-01 -.296E+00 0.497E+00   -.131E-03 -.134E-03 -.447E-03
   0.722E-01 -.553E+02 -.167E+01   -.799E-01 0.552E+02 0.170E+01   0.767E-02 0.409E-01 0.228E-01   0.392E-04 -.153E-04 -.663E-05
   0.266E-01 0.689E+02 0.256E+00   -.469E-01 -.689E+02 -.286E+00   0.212E-01 -.682E-01 -.205E-02   -.532E-04 0.373E-03 -.144E-03
   0.115E-01 -.563E+02 -.279E+01   -.218E-01 0.562E+02 0.276E+01   0.904E-02 0.625E-01 -.224E-02   -.342E-04 -.100E-03 0.873E-04
   0.118E+00 0.693E+02 0.126E+01   -.987E-01 -.691E+02 -.121E+01   -.137E-02 -.863E-01 -.181E-01   0.180E-03 0.291E-03 -.166E-03
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.213E+00 -.129E+01   0.256E-12 -.817E-12 -.227E-12   -.465E+03 0.380E+00 0.141E+01   -.269E-01 -.293E-01 -.614E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002186     -0.005440      0.036493
      0.00000     12.39458      3.05075         0.000814      0.016000     -0.037280
      1.93346     10.46111      5.78509         0.001980     -0.013161     -0.038263
      1.93346     12.39458      1.68358        -0.000003      0.016356      0.032850
      0.03503     18.25099      4.41430        -0.001330     -0.002334     -0.013949
      0.03777      4.60082      3.05169         0.002318      0.008230      0.014313
      1.96963     18.24904      5.79853        -0.001914     -0.003839      0.006834
      1.97498      4.60523      1.67452        -0.002525      0.005034     -0.013612
      0.01403      6.58007      4.39966        -0.004077      0.023144      0.001341
      0.00265     16.27136      3.06688         0.001954     -0.009081      0.000098
      1.94497      6.58678      5.79713         0.006469     -0.006256     -0.002532
      1.93430     16.26723      1.67090         0.003272      0.005013     -0.000588
      0.00000     14.32804      4.41792         0.002283     -0.003339      0.035886
      0.00000      8.52765      3.05075         0.010770     -0.000138     -0.035810
      1.93346     14.32804      5.78509        -0.004177     -0.021418     -0.042852
      1.93346      8.52765      1.68358         0.001523      0.020132      0.037108
      0.00000     10.46111      9.88659         0.003818     -0.014936      0.033569
      0.00000     12.39458      8.51942         0.000270      0.015371     -0.032009
      1.93346     10.46111     11.25376         0.001344     -0.017038     -0.030013
      1.93346     12.39458      7.15225         0.001550      0.017179      0.035295
      0.03058     18.24831      9.88150         0.000185     -0.003210     -0.006280
      0.04113      4.60670      8.52708        -0.000933     -0.003222      0.010030
      1.96730     18.24508     11.26330        -0.004937     -0.004519      0.003080
      1.97446      4.60658      7.14116        -0.000314      0.006248     -0.009351
      0.00380      6.58558      9.87245         0.001848      0.001623     -0.010977
      0.00178     16.26998      8.53559        -0.003473     -0.004586     -0.001230
      1.93710      6.58648     11.26545         0.005873     -0.005993      0.009467
      1.93402     16.26717      7.14072         0.002237      0.011400     -0.001276
      0.00000     14.32804      9.88659         0.001127     -0.018335      0.043871
      0.00000      8.52765      8.51942        -0.000241      0.015138     -0.029942
      1.93346     14.32804     11.25376        -0.001557     -0.034492     -0.040016
      1.93346      8.52765      7.15225         0.002725      0.021058      0.035182
      0.00000     10.46111     15.35526         0.001000     -0.015248      0.041737
      0.00000     12.39458     13.98809         0.001185      0.016678     -0.035478
      1.93346     10.46111      0.31642         0.005066     -0.006926     -0.041270
      1.93346     12.39458     12.62092         0.001447      0.013459      0.039267
      0.03299     18.24503     15.34467        -0.002235      0.002124     -0.014923
      0.03989      4.60466     13.99562        -0.001297      0.009845      0.012140
      1.96744     18.24520      0.32455        -0.005049      0.001506      0.011592
      1.97386      4.60551     12.60920        -0.005716      0.006130     -0.004281
      0.00824      6.58455     15.34194        -0.003073      0.002094     -0.008177
     -0.00011     16.26551     14.00048         0.005346      0.011435      0.012653
      1.94079      6.58599      0.33049        -0.000822     -0.005643     -0.000792
      1.93300     16.26601     12.60820         0.005242      0.009635     -0.007089
      0.00000     14.32804     15.35526        -0.000693     -0.034615      0.053066
      0.00000      8.52765     13.98809         0.006621      0.009360     -0.032952
      1.93346     14.32804      0.31642        -0.002504     -0.017820     -0.049487
      1.93346      8.52765     12.62092         0.001360      0.008252      0.043110
      3.86693     10.46111      4.41792         0.002798     -0.001352      0.028317
      3.86693     12.39458      3.05075         0.000543      0.013841     -0.029991
      5.80039     10.46111      5.78509         0.001186     -0.013287     -0.038902
      5.80039     12.39458      1.68358         0.000328      0.015869      0.032737
      3.90271     18.24484      4.40741        -0.004357      0.000196      0.009395
      3.90797      4.61060      3.06486        -0.009400     -0.004215     -0.011632
      5.83435     18.24993      5.79983        -0.008376     -0.013880     -0.019740
      5.83653      4.60549      1.66933        -0.006669     -0.003491      0.008227
      3.88153      6.59070      4.40819        -0.005361     -0.013990     -0.014023
      3.86885     16.26558      3.06214        -0.001178      0.011264      0.010924
      5.81736      6.58668      5.79626        -0.015050     -0.007654      0.007310
      5.80404     16.26636      1.67240        -0.006519      0.009794     -0.002597
      3.86693     14.32804      4.41792        -0.000299     -0.016782      0.037020
      3.86693      8.52765      3.05075         0.009953      0.030999     -0.038837
      5.80039     14.32804      5.78509         0.003677     -0.015385     -0.043008
      5.80039      8.52765      1.68358         0.003812      0.011812      0.031218
      3.86693     10.46111      9.88659         0.003405     -0.013080      0.029783
      3.86693     12.39458      8.51942         0.000524      0.012990     -0.028055
      5.80039     10.46111     11.25376         0.001985     -0.016569     -0.030349
      5.80039     12.39458      7.15225         0.000412      0.017096      0.035977
      3.89964     18.24397      9.87401        -0.004291     -0.003618      0.002602
      3.90987      4.60777      8.52656        -0.005451      0.003003      0.006060
      5.82980     18.24519     11.26653         0.003841     -0.000597     -0.001604
      5.84350      4.60417      7.13797        -0.007536      0.015833      0.008086
      3.87152      6.58684      9.87307        -0.002275     -0.006825     -0.016841
      3.86794     16.26487      8.53139         0.003620      0.006470      0.008568
      5.80463      6.58708     11.26586        -0.000053     -0.012551      0.008385
      5.80285     16.26730      7.14149        -0.002146      0.010994     -0.003004
      3.86693     14.32804      9.88659         0.000013     -0.033039      0.045389
      3.86693      8.52765      8.51942         0.000847      0.012119     -0.033075
      5.80039     14.32804     11.25376        -0.001193     -0.027534     -0.038525
      5.80039      8.52765      7.15225         0.018333      0.016579      0.033824
      3.86693     10.46111     15.35526         0.001132     -0.014043      0.040418
      3.86693     12.39458     13.98809         0.001254      0.015582     -0.033792
      5.80039     10.46111      0.31642         0.003010     -0.006697     -0.041024
      5.80039     12.39458     12.62092         0.000586      0.013341      0.039832
      3.90230     18.24499     15.34615        -0.005630     -0.010264     -0.014312
      3.90634      4.60547     13.99676        -0.004508      0.012201      0.013497
      5.83528     18.24595      0.32901         0.001456     -0.003987     -0.010242
      5.83999      4.60570     12.60928        -0.002957      0.004725      0.000068
      3.87309      6.58581     15.34226         0.004933     -0.002606     -0.010427
      3.86573     16.26584     14.00046         0.009041      0.007668      0.021991
      5.80748      6.58639      0.32750        -0.001239      0.004877      0.006867
      5.79993     16.26546     12.61050        -0.001700      0.011228     -0.018190
      3.86693     14.32804     15.35526        -0.003426     -0.027927      0.053076
      3.86693      8.52765     13.98809         0.003051      0.013631     -0.036362
      5.80039     14.32804      0.31642         0.005377     -0.015032     -0.049961
      5.80039      8.52765     12.62092         0.002649      0.010769      0.047450
      7.43639     24.90978      8.58710        -0.024981      0.009541     -0.033514
      0.12044      3.28890      4.11858        -0.005371      0.002467      0.031968
      2.05580      3.29824      0.59982         0.003522      0.016352     -0.003606
      0.12228      3.30290      9.60501         0.011618      0.008059     -0.015024
      2.05088      3.30261      6.06230        -0.004681      0.013165     -0.008130
      0.11891      3.30118     15.07369         0.003701      0.004898      0.004064
      2.05588      3.30248     11.53109        -0.008221      0.005153     -0.005198
      3.98498      3.30781      4.14410         0.001726      0.012334     -0.009304
      5.91595      3.29851      0.59629        -0.004137      0.006517     -0.014399
      3.98871      3.30657      9.60706        -0.001588      0.001699     -0.002193
      5.92073      3.29918      6.06345        -0.005633      0.004486     -0.019754
      3.98307      3.30331     15.07661         0.011216      0.005073     -0.008591
      5.91977      3.30240     11.53211        -0.006136      0.005350     -0.011870
      0.11729     19.55732      3.33996         0.003111     -0.010356     -0.007690
      2.05151     19.55416      6.87572        -0.010235     -0.021984     -0.000778
      0.11215     19.55646      8.80851        -0.011625     -0.008278     -0.009493
      2.05033     19.54748     12.34247        -0.003012     -0.015261     -0.002462
      0.11430     19.54787     14.26490         0.001570     -0.016316      0.013489
      2.04787     19.54915      1.40262        -0.000810     -0.016793     -0.002834
      3.98083     19.54528      3.32591         0.009900     -0.012436      0.011534
      5.91135     19.55767      6.87199         0.008101     -0.000431      0.012342
      3.98223     19.54545      8.79398         0.005280     -0.008474      0.017327
      5.91084     19.55182     12.34100        -0.002892     -0.007960     -0.002090
      3.98181     19.54676     14.26582         0.006297     -0.008558      0.010837
      5.91495     19.55074      1.40401         0.004061     -0.008356      0.006591
      7.09620      3.20501      4.76650         0.001605      0.014050      0.009037
      1.29690      3.22075     -0.04910        -0.002659      0.001972     -0.007190
      7.09702      3.22544     10.25323        -0.013808      0.001525      0.018313
      1.29432      3.22424      5.41084        -0.003123      0.002388      0.004045
      7.09390      3.22344     15.72278         0.001253      0.004209      0.003851
      1.29723      3.22669     10.88060         0.005706     -0.001873     -0.001101
      3.22491      3.23657      4.79387         0.005080     -0.013164      0.005249
      5.15976      3.22165     -0.05716         0.003241      0.007155      0.006242
      3.22967      3.23328     10.25753         0.002897     -0.007544      0.000910
      5.16000      3.22345      5.41492         0.013519      0.007258     -0.000092
      3.22712      3.22992     15.73057        -0.004620     -0.000404     -0.003215
      5.16124      3.22786     10.88078         0.013099      0.001611      0.002598
      7.09339     19.63681      2.69064        -0.005589     -0.007518     -0.009846
      1.29373     19.63446      7.52579         0.000235     -0.000999     -0.005331
      7.08967     19.63280      8.15643         0.004677     -0.003088     -0.002358
      1.29143     19.62104     12.99276        -0.001820      0.008733      0.006242
      7.08887     19.62556     13.61618        -0.003768     -0.002021     -0.011102
      1.29155     19.62457      2.05480        -0.006531      0.005963      0.004832
      3.22357     19.61462      2.67335        -0.009305      0.016168     -0.009350
      5.15478     19.62939      7.52582         0.000921     -0.004939      0.002319
      3.22482     19.62106      8.14149        -0.008768      0.006737     -0.000720
      5.15501     19.62550     12.99547         0.001479     -0.000819     -0.002982
      3.22477     19.61925     13.61312        -0.010274      0.004347     -0.005189
      5.15760     19.62260      2.05642        -0.001450      0.005295      0.003712
      6.96490     26.97580     10.45210         0.003182      0.017638     -0.023784
      5.40647     26.30721     11.01176         0.012563     -0.017169     -0.010482
      6.88918     26.04264     11.96852        -0.008036      0.003123     -0.012503
      6.72254     23.62655     11.88669        -0.010413     -0.004566     -0.013711
      5.22598     23.62190     10.91425         0.020707      0.015630     -0.008103
      6.68902     22.79315     10.31234         0.000316     -0.012014     -0.025881
      6.60459     27.12951      7.04586        -0.004131      0.004836      0.020731
      6.19659     26.32811      5.50738        -0.003289      0.006294      0.003258
      4.95552     26.49732      6.77655        -0.010639     -0.006033      0.010078
      4.77325     23.81583      6.67133        -0.016171      0.007494      0.008722
      6.03004     23.91879      5.41036        -0.005237     -0.005577     -0.000937
      6.32074     22.94736      6.87493        -0.007447      0.000937      0.017154
      0.56123     26.13279      8.54974         0.006708     -0.017102      0.000041
      0.38943     23.58953      8.45270         0.010496      0.001671      0.001636
      6.79618     24.89316     10.19852         0.024275      0.007121     -0.020581
      6.47085     25.03111      7.14989         0.056005     -0.021069      0.049293
      6.49464     26.10782     10.93607        -0.030280     -0.031712      0.013057
      6.33170     23.68220     10.85216        -0.023463      0.016460      0.009987
      6.03206     26.30196      6.60166        -0.009865     -0.006142     -0.000126
      5.86659     23.87857      6.50419         0.008845      0.015919      0.010974
 -----------------------------------------------------------------------------------
    total drift:                               -0.010945      0.137880      0.109836


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7969925799 eV

  energy  without entropy=     -902.8863452050  energy(sigma->0) =     -902.82677679
 
 d Force = 0.1321750E-02[ 0.872E-03, 0.177E-02]  d Energy = 0.1272097E-02 0.497E-04
 d Force =-0.3157538E+01[-0.315E+01,-0.317E+01]  d Ewald  =-0.3157537E+01-0.158E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001272  1 .order   -0.001322   -0.001771   -0.000872
  (g-gl).g = 0.273E-02      g.g   = 0.272E-02  gl.gl    = 0.337E-02
 g(Force)  = 0.272E-02   g(Stress)= 0.000E+00 ortho     = 0.204E-03
 gamma     =   0.80762
 trial     =   0.61305
 opt step  =   1.20779  (harmonic =   1.20779) maximal distance =0.01496685
 next E    =  -902.797465   (d E  =  -0.00174)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  152(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1842749E-03  (-0.4749537E-01)
 number of electron     595.9999734 magnetization 
 augmentation part       -4.7277534 magnetization 

  free energy =  -0.902796805936E+03  energy without entropy=  -0.902884967135E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  152(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.8131697E-03  (-0.9578363E-03)
 number of electron     595.9999734 magnetization 
 augmentation part       -4.7233267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8390
  0.8390

  free energy =  -0.902797619105E+03  energy without entropy=  -0.902889547968E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  152(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.6661008E-05  (-0.6370590E-04)
 number of electron     595.9999734 magnetization 
 augmentation part       -4.7272765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8408
  1.2639  0.4177

  free energy =  -0.902797612444E+03  energy without entropy=  -0.902882895014E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  152(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1405803E-03  (-0.2695047E-04)
 number of electron     595.9999734 magnetization 
 augmentation part       -4.7244574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2119
  2.3212  0.9814  0.3330

  free energy =  -0.902797471864E+03  energy without entropy=  -0.902888189912E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  152(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.9557902E-05  (-0.1595447E-04)
 number of electron     595.9999734 magnetization 
 augmentation part       -4.7247035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1215
  2.3203  0.9171  0.9171  0.3314

  free energy =  -0.902797462306E+03  energy without entropy=  -0.902886728815E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  152(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.9369469E-06  (-0.3268929E-05)
 number of electron     595.9999734 magnetization 
 augmentation part       -4.7247035 magnetization 

  free energy =  -0.902797463243E+03  energy without entropy=  -0.902886760201E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6443       2 -87.6435       3 -87.6421       4 -87.6420       5 -88.0210
       6 -88.0187       7 -88.0224       8 -88.0184       9 -87.6308      10 -87.6303
      11 -87.6283      12 -87.6271      13 -87.6512      14 -87.6536      15 -87.6507
      16 -87.6517      17 -87.6418      18 -87.6429      19 -87.6411      20 -87.6418
      21 -88.0163      22 -88.0221      23 -88.0155      24 -88.0241      25 -87.6283
      26 -87.6264      27 -87.6277      28 -87.6264      29 -87.6512      30 -87.6500
      31 -87.6493      32 -87.6519      33 -87.6415      34 -87.6413      35 -87.6418
      36 -87.6410      37 -88.0196      38 -88.0190      39 -88.0187      40 -88.0188
      41 -87.6271      42 -87.6259      43 -87.6263      44 -87.6256      45 -87.6496
      46 -87.6508      47 -87.6510      48 -87.6508      49 -87.6414      50 -87.6416
      51 -87.6424      52 -87.6423      53 -88.0192      54 -88.0198      55 -88.0199
      56 -88.0192      57 -87.6250      58 -87.6260      59 -87.6267      60 -87.6268
      61 -87.6506      62 -87.6507      63 -87.6519      64 -87.6526      65 -87.6423
      66 -87.6414      67 -87.6416      68 -87.6424      69 -88.0174      70 -88.0209
      71 -88.0179      72 -88.0183      73 -87.6267      74 -87.6223      75 -87.6275
      76 -87.6274      77 -87.6494      78 -87.6521      79 -87.6507      80 -87.6523
      81 -87.6411      82 -87.6413      83 -87.6417      84 -87.6414      85 -88.0179
      86 -88.0194      87 -88.0168      88 -88.0188      89 -87.6252      90 -87.6243
      91 -87.6272      92 -87.6261      93 -87.6502      94 -87.6504      95 -87.6522
      96 -87.6514      97 -86.2426      98 -74.8291      99 -74.8280     100 -74.8253
     101 -74.8348     102 -74.8147     103 -74.8212     104 -74.8131     105 -74.8152
     106 -74.8150     107 -74.8071     108 -74.8139     109 -74.8153     110 -74.8240
     111 -74.8291     112 -74.8200     113 -74.8147     114 -74.8199     115 -74.8276
     116 -74.8151     117 -74.8171     118 -74.8123     119 -74.8141     120 -74.8158
     121 -74.8090     122 -38.2474     123 -38.2339     124 -38.2324     125 -38.2351
     126 -38.2175     127 -38.2121     128 -38.1966     129 -38.2082     130 -38.2049
     131 -38.1936     132 -38.2040     133 -38.2032     134 -38.2340     135 -38.2232
     136 -38.2260     137 -38.2049     138 -38.2151     139 -38.2269     140 -38.2032
     141 -38.1950     142 -38.1877     143 -38.1966     144 -38.2019     145 -38.1990
     146 -35.0131     147 -34.6908     148 -34.7714     149 -34.7662     150 -34.6780
     151 -34.9948     152 -34.9869     153 -34.7668     154 -34.6798     155 -34.6828
     156 -34.7686     157 -34.9748     158 -33.4817     159 -33.4775     160 -66.0589
     161 -66.0452     162 -52.1298     163 -52.1206     164 -52.1129     165 -52.1081
 
 
 
 E-fermi :   2.2586     XC(G=0):  -6.8058     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4982      2.00000
      2     -19.4974      2.00000
      3     -19.4696      2.00000
      4     -19.4682      2.00000
      5     -19.4668      2.00000
      6     -19.4664      2.00000
      7     -19.0176      2.00000
      8     -19.0173      2.00000
      9     -19.0162      2.00000
     10     -19.0158      2.00000
     11     -19.0140      2.00000
     12     -19.0127      2.00000
     13     -19.0124      2.00000
     14     -19.0120      2.00000
     15     -19.0112      2.00000
     16     -19.0079      2.00000
     17     -19.0072      2.00000
     18     -19.0071      2.00000
     19     -18.6084      2.00000
     20     -18.6062      2.00000
     21     -18.6055      2.00000
     22     -18.6008      2.00000
     23     -18.5661      2.00000
     24     -18.5622      2.00000
     25     -15.4456      2.00000
     26     -15.2137      2.00000
     27     -10.5418      2.00000
     28     -10.4823      2.00000
     29     -10.2366      2.00000
     30      -9.9022      2.00000
     31      -9.7671      2.00000
     32      -9.7666      2.00000
     33      -9.4530      2.00000
     34      -9.4521      2.00000
     35      -9.4382      2.00000
     36      -9.0339      2.00000
     37      -9.0332      2.00000
     38      -8.9235      2.00000
     39      -8.7528      2.00000
     40      -8.6151      2.00000
     41      -8.6143      2.00000
     42      -8.3969      2.00000
     43      -8.3961      2.00000
     44      -8.3519      2.00000
     45      -8.2832      2.00000
     46      -8.2811      2.00000
     47      -8.2592      2.00000
     48      -8.2590      2.00000
     49      -8.1209      2.00000
     50      -8.1194      2.00000
     51      -8.1192      2.00000
     52      -8.1185      2.00000
     53      -8.1178      2.00000
     54      -8.1075      2.00000
     55      -8.1070      2.00000
     56      -8.0384      2.00000
     57      -8.0380      2.00000
     58      -8.0223      2.00000
     59      -8.0209      2.00000
     60      -8.0193      2.00000
     61      -8.0182      2.00000
     62      -8.0180      2.00000
     63      -8.0168      2.00000
     64      -7.8109      2.00000
     65      -7.8101      2.00000
     66      -7.8094      2.00000
     67      -7.8083      2.00000
     68      -7.7844      2.00000
     69      -7.7840      2.00000
     70      -7.6822      2.00000
     71      -7.4312      2.00000
     72      -7.4309      2.00000
     73      -7.3942      2.00000
     74      -7.3939      2.00000
     75      -7.3934      2.00000
     76      -7.3932      2.00000
     77      -7.1959      2.00000
     78      -7.1931      2.00000
     79      -7.1862      2.00000
     80      -7.1827      2.00000
     81      -6.9941      2.00000
     82      -6.9905      2.00000
     83      -6.9746      2.00000
     84      -6.8776      2.00000
     85      -6.8773      2.00000
     86      -6.7748      2.00000
     87      -6.7742      2.00000
     88      -6.7737      2.00000
     89      -6.7732      2.00000
     90      -6.4457      2.00000
     91      -6.1809      2.00000
     92      -6.1808      2.00000
     93      -6.1506      2.00000
     94      -6.1485      2.00000
     95      -6.1248      2.00000
     96      -6.0880      2.00000
     97      -6.0856      2.00000
     98      -6.0626      2.00000
     99      -6.0459      2.00000
    100      -6.0453      2.00000
    101      -6.0451      2.00000
    102      -6.0442      2.00000
    103      -5.6798      2.00000
    104      -5.4700      2.00000
    105      -5.4698      2.00000
    106      -5.4295      2.00000
    107      -5.4226      2.00000
    108      -5.3821      2.00000
    109      -5.3817      2.00000
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    308       3.3261     -0.00000
    309       3.3264     -0.00000
    310       3.3271     -0.00000
    311       3.4232     -0.00000
    312       3.4236     -0.00000
    313       3.4244     -0.00000
    314       3.4256     -0.00000
    315       3.6455     -0.00000
    316       3.6459     -0.00000
    317       3.6664     -0.00000
    318       3.6678     -0.00000
    319       3.6683     -0.00000
    320       3.6693     -0.00000
    321       3.6947     -0.00000
    322       3.6973     -0.00000
    323       3.6989     -0.00000
    324       3.7008     -0.00000
    325       3.7814     -0.00000
    326       3.7829     -0.00000
    327       3.7837     -0.00000
    328       3.7863     -0.00000
    329       4.0696     -0.00000
    330       4.0707     -0.00000
    331       4.0707     -0.00000
    332       4.0721     -0.00000
    333       4.1168     -0.00000
    334       4.1177     -0.00000
    335       4.2110     -0.00000
    336       4.2132     -0.00000
    337       4.2264     -0.00000
    338       4.2265     -0.00000
    339       4.4018     -0.00000
    340       4.4025     -0.00000
    341       4.4030     -0.00000
    342       4.4042     -0.00000
    343       4.4971     -0.00000
    344       4.4981     -0.00000
    345       4.4989     -0.00000
    346       4.4992     -0.00000
    347       4.5010     -0.00000
    348       4.5021     -0.00000
    349       4.5518     -0.00000
    350       4.5526     -0.00000
    351       4.5534     -0.00000
    352       4.5543     -0.00000
    353       4.5908     -0.00000
    354       4.5937     -0.00000
    355       4.8284     -0.00000
    356       4.8295     -0.00000
    357       4.8307     -0.00000
    358       4.8316     -0.00000
    359       4.9601     -0.00000
    360       4.9619     -0.00000
    361       4.9992     -0.00000
    362       4.9994     -0.00000
    363       4.9999     -0.00000
    364       5.0000     -0.00000
    365       5.0033     -0.00000
    366       5.0048     -0.00000
    367       5.1292     -0.00000
    368       5.1317     -0.00000
    369       5.1338     -0.00000
    370       5.1349     -0.00000
    371       5.1495     -0.00000
    372       5.1533     -0.00000
    373       5.3175     -0.00000
    374       5.3208     -0.00000
    375       5.3661     -0.00000
    376       5.3665     -0.00000
    377       5.3670     -0.00000
    378       5.3671     -0.00000
    379       5.4202     -0.00000
    380       5.4219     -0.00000
    381       5.4229     -0.00000
    382       5.4237     -0.00000
    383       5.6549     -0.00000
    384       5.6558     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.415  36.862  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
 -0.000  -0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
 -0.000  -0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.002  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.002   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23590.79087-33591.27478 23883.07651    50.32783   -50.77534    97.58376
  Hartree 30446.52989-24439.59569 29667.85922    31.77075   -47.73209    70.94249
  E(xc)   -2173.64137 -2176.92161 -2170.72137     0.06674     0.00837     0.06530
  Local  -61459.47481 50524.84307-60891.09088   -79.55022    99.02745  -166.75611
  n-local  2965.34269  2971.47579  2980.95408     0.49585     0.20096     0.54868
  augment  -398.38147  -385.43611  -397.48529    -0.11650    -0.01416    -0.06817
  Kinetic  6760.75774  6812.14127  6614.04074    -2.79941    -0.81811    -2.44560
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7254518    -22.4170477    -51.0159816      0.1950441     -0.1029155     -0.1296450
  in kB       -2.5396179     -9.9434486    -22.6289741      0.0865150     -0.0456499     -0.0575062
  external PRESSURE =     -11.7040136 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.317E-02 0.277E+02 0.171E+01   0.298E-02 -.276E+02 -.173E+01   0.232E-02 -.531E-01 0.584E-01   0.103E-04 -.506E-04 -.251E-04
   -.788E-02 -.161E+02 0.172E+01   0.809E-02 0.160E+02 -.169E+01   0.569E-03 0.568E-01 -.608E-01   -.141E-05 -.101E-03 -.248E-04
   0.258E-01 0.275E+02 0.160E+01   -.257E-01 -.275E+02 -.157E+01   0.184E-02 -.548E-01 -.720E-01   -.577E-04 -.239E-04 0.299E-04
   0.137E-01 -.164E+02 0.827E+00   -.147E-01 0.164E+02 -.860E+00   0.105E-02 0.583E-01 0.676E-01   -.522E-04 -.234E-03 -.735E-04
   0.153E+01 -.148E+03 -.355E+02   -.153E+01 0.147E+03 0.369E+02   -.797E-02 0.134E+01 -.136E+01   -.118E-03 0.445E-03 -.166E-02
   0.266E+01 0.163E+03 0.581E+02   -.262E+01 -.162E+03 -.595E+02   -.375E-01 -.132E+01 0.141E+01   0.337E-03 -.246E-03 0.103E-02
   0.216E+01 -.142E+03 0.650E+02   -.218E+01 0.141E+03 -.664E+02   0.144E-01 0.141E+01 0.137E+01   0.528E-03 0.440E-03 -.648E-03
   0.222E+01 0.166E+03 -.469E+02   -.229E+01 -.165E+03 0.482E+02   0.658E-01 -.138E+01 -.138E+01   -.252E-05 -.494E-03 -.356E-03
   0.417E-01 0.109E+03 0.659E+01   -.428E-01 -.109E+03 -.707E+01   0.452E-03 0.323E+00 0.496E+00   -.121E-03 -.295E-03 -.372E-03
   0.131E+00 -.101E+03 0.379E+01   -.110E+00 0.101E+03 -.328E+01   -.220E-01 -.302E+00 -.517E+00   -.400E-04 0.173E-02 0.292E-03
   0.397E+00 0.107E+03 0.181E+01   -.362E+00 -.107E+03 -.130E+01   -.300E-01 0.317E+00 -.519E+00   -.131E-03 -.124E-03 -.368E-03
   0.439E+00 -.103E+03 0.490E+01   -.405E+00 0.103E+03 -.544E+01   -.318E-01 -.320E+00 0.539E+00   0.137E-03 0.181E-02 0.207E-03
   -.192E-01 -.587E+02 0.358E+01   0.148E-01 0.586E+02 -.352E+01   0.730E-02 0.831E-01 -.215E-01   -.839E-05 0.413E-03 0.237E-03
   0.102E+00 0.715E+02 0.193E+01   -.959E-01 -.714E+02 -.200E+01   0.388E-02 -.951E-01 0.388E-01   -.260E-06 -.273E-03 -.195E-03
   0.134E-01 -.571E+02 0.345E+01   -.304E-01 0.570E+02 -.350E+01   0.128E-01 0.769E-01 0.498E-02   -.127E-03 0.195E-03 0.403E-04
   0.464E-01 0.720E+02 0.101E+01   -.696E-01 -.719E+02 -.960E+00   0.248E-01 -.741E-01 -.127E-01   -.108E-03 -.189E-03 -.224E-03
   -.753E-02 0.275E+02 -.786E+00   0.832E-02 -.275E+02 0.755E+00   0.291E-02 -.534E-01 0.652E-01   -.186E-04 0.131E-03 -.743E-05
   -.144E-01 -.141E+02 0.249E+00   0.135E-01 0.141E+02 -.220E+00   0.111E-02 0.624E-01 -.607E-01   0.134E-04 0.152E-03 -.444E-04
   -.283E-02 0.276E+02 -.141E+01   -.271E-02 -.276E+02 0.145E+01   0.677E-02 -.576E-01 -.664E-01   -.292E-04 0.204E-03 0.574E-04
   0.137E-01 -.144E+02 0.120E+01   -.127E-01 0.143E+02 -.124E+01   0.662E-03 0.587E-01 0.707E-01   -.341E-04 0.662E-04 -.385E-04
   0.537E+00 -.131E+03 -.573E+02   -.517E+00 0.130E+03 0.586E+02   -.149E-01 0.137E+01 -.135E+01   0.319E-03 -.828E-04 -.104E-03
   0.193E+01 0.149E+03 0.517E+02   -.194E+01 -.148E+03 -.531E+02   0.248E-02 -.139E+01 0.136E+01   0.187E-03 -.916E-03 0.798E-03
   0.156E+01 -.140E+03 0.390E+02   -.158E+01 0.138E+03 -.403E+02   0.429E-02 0.136E+01 0.132E+01   -.152E-03 0.187E-03 -.340E-04
   0.223E+01 0.152E+03 -.464E+02   -.222E+01 -.150E+03 0.477E+02   -.444E-02 -.142E+01 -.137E+01   -.733E-04 -.797E-03 -.641E-03
   0.221E+00 0.105E+03 0.536E-01   -.190E+00 -.105E+03 -.566E+00   -.288E-01 0.305E+00 0.510E+00   -.274E-05 -.227E-03 -.214E-03
   -.122E+00 -.892E+02 -.120E+01   0.140E+00 0.895E+02 0.173E+01   -.269E-01 -.299E+00 -.535E+00   0.154E-03 0.111E-03 0.249E-03
   0.294E+00 0.106E+03 -.590E+01   -.266E+00 -.107E+03 0.641E+01   -.242E-01 0.319E+00 -.508E+00   0.927E-04 -.441E-03 -.254E-04
   0.384E+00 -.909E+02 0.647E+01   -.340E+00 0.912E+02 -.698E+01   -.407E-01 -.307E+00 0.511E+00   0.101E-03 0.390E-03 -.379E-04
   -.421E-01 -.553E+02 -.155E+01   0.385E-01 0.552E+02 0.160E+01   0.496E-02 0.590E-01 0.166E-02   0.870E-04 0.346E-03 -.835E-04
   -.245E-01 0.689E+02 0.217E+00   0.111E-02 -.689E+02 -.269E+00   0.236E-01 -.748E-01 0.220E-01   0.458E-04 0.219E-04 -.220E-03
   -.325E-01 -.564E+02 -.277E+01   0.177E-01 0.563E+02 0.274E+01   0.134E-01 0.461E-01 -.101E-01   -.227E-04 0.237E-03 -.116E-03
   0.115E+00 0.693E+02 0.125E+01   -.115E+00 -.692E+02 -.120E+01   0.167E-02 -.795E-01 -.140E-01   -.178E-03 0.198E-03 -.110E-03
   -.462E-02 0.279E+02 -.101E+01   0.730E-03 -.278E+02 0.978E+00   0.476E-02 -.589E-01 0.771E-01   0.940E-05 -.727E-04 0.754E-04
   -.998E-02 -.157E+02 -.189E+01   0.943E-02 0.157E+02 0.193E+01   0.173E-02 0.584E-01 -.711E-01   -.265E-04 -.120E-04 0.705E-04
   0.113E-01 0.279E+02 -.925E-01   -.940E-02 -.278E+02 0.124E+00   0.307E-02 -.500E-01 -.726E-01   -.496E-04 -.194E-03 0.650E-05
   -.437E-02 -.151E+02 -.212E+01   0.298E-02 0.151E+02 0.208E+01   0.292E-02 0.542E-01 0.770E-01   -.243E-04 0.297E-04 0.582E-04
   0.217E+01 -.159E+03 -.603E+02   -.216E+01 0.158E+03 0.617E+02   -.675E-02 0.138E+01 -.134E+01   -.153E-03 0.347E-03 0.475E-03
   0.220E+01 0.163E+03 0.432E+02   -.219E+01 -.161E+03 -.445E+02   -.986E-02 -.136E+01 0.134E+01   -.191E-03 0.827E-03 -.231E-03
   0.263E+01 -.162E+03 0.502E+02   -.262E+01 0.161E+03 -.516E+02   -.330E-01 0.138E+01 0.132E+01   0.178E-03 0.118E-02 0.199E-02
   0.246E+01 0.159E+03 -.605E+02   -.245E+01 -.157E+03 0.618E+02   -.242E-01 -.137E+01 -.134E+01   0.411E-04 -.286E-03 -.914E-03
   0.193E+00 0.112E+03 -.203E+00   -.170E+00 -.112E+03 -.309E+00   -.268E-01 0.312E+00 0.502E+00   0.456E-04 0.261E-03 0.332E-03
   0.118E+00 -.993E+02 -.874E+01   -.973E-01 0.996E+02 0.928E+01   -.178E-01 -.287E+00 -.522E+00   -.221E-03 0.136E-03 -.230E-04
   0.340E+00 0.112E+03 -.223E+01   -.310E+00 -.113E+03 0.274E+01   -.305E-01 0.312E+00 -.507E+00   0.396E-04 0.364E-03 0.152E-03
   0.217E+00 -.958E+02 -.522E+01   -.186E+00 0.961E+02 0.467E+01   -.237E-01 -.295E+00 0.537E+00   0.334E-04 0.141E-03 -.148E-03
   -.317E-01 -.608E+02 -.237E+01   0.205E-01 0.607E+02 0.240E+01   0.110E-01 0.460E-01 0.248E-01   -.405E-04 0.796E-04 -.165E-03
   0.539E-01 0.715E+02 -.208E+01   -.531E-01 -.714E+02 0.203E+01   0.569E-02 -.862E-01 0.164E-01   0.331E-04 0.214E-03 0.360E-03
   0.295E-01 -.615E+02 -.291E+00   -.362E-01 0.614E+02 0.251E+00   0.433E-02 0.737E-01 -.801E-02   -.812E-05 0.141E-03 -.136E-03
   0.173E-01 0.707E+02 -.246E+01   -.298E-01 -.706E+02 0.251E+01   0.138E-01 -.965E-01 -.893E-02   -.282E-04 0.201E-03 0.267E-03
   0.860E-02 0.276E+02 0.170E+01   -.851E-02 -.276E+02 -.173E+01   0.254E-02 -.438E-01 0.681E-01   -.193E-04 -.566E-04 0.673E-05
   0.897E-02 -.160E+02 0.173E+01   -.975E-02 0.160E+02 -.169E+01   0.136E-02 0.597E-01 -.675E-01   0.151E-04 -.206E-03 -.106E-03
   -.226E-01 0.275E+02 0.160E+01   0.198E-01 -.275E+02 -.157E+01   0.389E-02 -.548E-01 -.707E-01   0.634E-04 -.171E-05 -.258E-04
   -.144E-01 -.164E+02 0.831E+00   0.134E-01 0.164E+02 -.864E+00   0.134E-02 0.604E-01 0.668E-01   0.635E-04 -.206E-03 -.698E-04
   0.351E+01 -.148E+03 -.365E+02   -.349E+01 0.147E+03 0.378E+02   -.226E-01 0.138E+01 -.128E+01   -.282E-03 0.488E-03 -.895E-03
   0.255E+01 0.163E+03 0.591E+02   -.254E+01 -.162E+03 -.604E+02   -.247E-01 -.138E+01 0.128E+01   -.335E-03 -.125E-02 0.924E-03
   0.286E+01 -.138E+03 0.658E+02   -.283E+01 0.137E+03 -.671E+02   -.416E-01 0.135E+01 0.132E+01   -.403E-03 -.141E-02 -.194E-02
   0.278E+01 0.166E+03 -.470E+02   -.274E+01 -.165E+03 0.483E+02   -.453E-01 -.138E+01 -.131E+01   0.503E-04 -.250E-03 -.565E-03
   0.251E+00 0.108E+03 0.634E+01   -.228E+00 -.109E+03 -.686E+01   -.272E-01 0.295E+00 0.513E+00   0.250E-04 0.278E-04 0.904E-04
   0.462E+00 -.100E+03 0.385E+01   -.430E+00 0.101E+03 -.332E+01   -.367E-01 -.304E+00 -.523E+00   0.831E-04 0.197E-02 -.141E-03
   -.321E-01 0.106E+03 0.175E+01   0.357E-01 -.107E+03 -.126E+01   -.239E-01 0.321E+00 -.489E+00   0.221E-03 0.186E-04 -.447E-03
   0.115E+00 -.102E+03 0.497E+01   -.101E+00 0.103E+03 -.550E+01   -.194E-01 -.321E+00 0.530E+00   -.120E-03 0.166E-02 0.235E-03
   0.616E-01 -.586E+02 0.345E+01   -.692E-01 0.586E+02 -.342E+01   0.739E-02 0.703E-01 0.727E-02   0.103E-03 0.223E-03 0.388E-03
   0.120E+00 0.714E+02 0.218E+01   -.114E+00 -.713E+02 -.221E+01   0.401E-02 -.559E-01 -.933E-02   -.268E-04 0.482E-04 -.253E-03
   0.117E-02 -.570E+02 0.347E+01   -.532E-02 0.569E+02 -.351E+01   0.779E-02 0.841E-01 0.657E-02   0.112E-03 0.400E-03 0.106E-03
   0.289E-02 0.721E+02 0.104E+01   -.155E-01 -.720E+02 -.985E+00   0.160E-01 -.964E-01 -.244E-01   0.837E-04 -.921E-05 -.849E-04
   0.913E-02 0.276E+02 -.789E+00   -.994E-02 -.275E+02 0.757E+00   0.421E-02 -.634E-01 0.630E-01   0.186E-04 0.188E-03 0.667E-04
   0.127E-01 -.141E+02 0.248E+00   -.145E-01 0.141E+02 -.212E+00   0.225E-02 0.569E-01 -.643E-01   -.681E-06 0.169E-03 -.519E-04
   -.204E-02 0.276E+02 -.141E+01   0.131E-02 -.276E+02 0.145E+01   0.266E-02 -.595E-01 -.646E-01   0.248E-04 0.142E-03 0.972E-04
   -.128E-01 -.144E+02 0.121E+01   0.116E-01 0.143E+02 -.124E+01   0.168E-02 0.616E-01 0.682E-01   0.428E-04 0.144E-03 -.338E-04
   0.468E+01 -.134E+03 -.580E+02   -.467E+01 0.132E+03 0.593E+02   -.755E-02 0.140E+01 -.129E+01   -.345E-03 0.538E-03 -.655E-03
   0.297E+01 0.150E+03 0.519E+02   -.297E+01 -.149E+03 -.532E+02   -.142E-01 -.137E+01 0.131E+01   -.494E-03 -.526E-03 0.244E-03
   0.372E+01 -.136E+03 0.379E+02   -.368E+01 0.134E+03 -.393E+02   -.362E-01 0.137E+01 0.133E+01   0.141E-03 -.193E-04 0.378E-04
   0.262E+01 0.150E+03 -.462E+02   -.259E+01 -.149E+03 0.475E+02   -.327E-01 -.134E+01 -.130E+01   0.223E-03 0.459E-03 0.105E-03
   0.460E+00 0.105E+03 0.727E-01   -.423E+00 -.105E+03 -.592E+00   -.379E-01 0.294E+00 0.504E+00   0.510E-04 -.986E-04 0.325E-03
   0.654E+00 -.892E+02 -.124E+01   -.632E+00 0.895E+02 0.178E+01   -.213E-01 -.302E+00 -.535E+00   -.435E-04 0.156E-03 -.131E-03
   0.294E+00 0.106E+03 -.595E+01   -.273E+00 -.106E+03 0.646E+01   -.195E-01 0.302E+00 -.501E+00   -.151E-03 -.103E-03 -.160E-03
   0.228E+00 -.901E+02 0.655E+01   -.212E+00 0.904E+02 -.706E+01   -.180E-01 -.300E+00 0.501E+00   -.130E-03 0.190E-03 -.389E-03
   0.750E-01 -.553E+02 -.168E+01   -.821E-01 0.552E+02 0.171E+01   0.727E-02 0.382E-01 0.244E-01   0.280E-04 0.256E-03 -.196E-04
   0.236E-01 0.690E+02 0.249E+00   -.453E-01 -.689E+02 -.281E+00   0.218E-01 -.699E-01 -.113E-02   -.489E-04 0.189E-03 -.138E-03
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.221E+00 -.129E+01   -.448E-12 0.172E-11 -.853E-13   -.465E+03 0.374E+00 0.141E+01   -.266E-01 -.254E-01 -.110E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002246     -0.005428      0.037024
      0.00000     12.39458      3.05075         0.000888      0.016286     -0.037799
      1.93346     10.46111      5.78509         0.002020     -0.013236     -0.037891
      1.93346     12.39458      1.68358         0.000148      0.016568      0.033009
      0.03500     18.25082      4.41377        -0.000691     -0.002109     -0.002869
      0.03780      4.60087      3.05173         0.001206      0.003909      0.004658
      1.97009     18.24909      5.79782        -0.008774     -0.012190      0.006269
      1.97531      4.60532      1.67445        -0.000808      0.009412     -0.002771
      0.01374      6.57967      4.39890        -0.000650      0.029614      0.007428
      0.00335     16.27177      3.06730        -0.000990     -0.016810     -0.007413
      1.94459      6.58679      5.79701         0.005581     -0.007024     -0.001652
      1.93469     16.26773      1.67059         0.003031     -0.002619      0.003650
      0.00000     14.32804      4.41792         0.003045     -0.003012      0.036095
      0.00000      8.52765      3.05075         0.010426      0.000257     -0.037088
      1.93346     14.32804      5.78509        -0.004147     -0.018658     -0.040649
      1.93346      8.52765      1.68358         0.001482      0.021378      0.038021
      0.00000     10.46111      9.88659         0.003794     -0.015135      0.034063
      0.00000     12.39458      8.51942         0.000324      0.015263     -0.032363
      1.93346     10.46111     11.25376         0.001318     -0.017095     -0.030075
      1.93346     12.39458      7.15225         0.001775      0.017419      0.034859
      0.03055     18.24806      9.88114         0.006142     -0.002310      0.007736
      0.04161      4.60647      8.52733        -0.008351     -0.006163      0.002978
      1.96785     18.24503     11.26355        -0.013454     -0.006178     -0.008835
      1.97466      4.60627      7.14093         0.003482      0.013066     -0.003848
      0.00384      6.58534      9.87183         0.002633      0.004090     -0.003392
      0.00236     16.26971      8.53604        -0.007924     -0.000305     -0.010812
      1.93694      6.58617     11.26566         0.004321     -0.002100      0.006530
      1.93438     16.26767      7.14075         0.003007      0.004241     -0.002916
      0.00000     14.32804      9.88659         0.001609     -0.021008      0.046127
      0.00000      8.52765      8.51942         0.000451      0.015963     -0.031252
      1.93346     14.32804     11.25376        -0.001282     -0.034174     -0.040061
      1.93346      8.52765      7.15225         0.002050      0.021213      0.034101
      0.00000     10.46111     15.35526         0.000999     -0.015197      0.041431
      0.00000     12.39458     13.98809         0.001270      0.016789     -0.035135
      1.93346     10.46111      0.31642         0.005090     -0.006671     -0.041401
      1.93346     12.39458     12.62092         0.001623      0.013476      0.039423
      0.03277     18.24546     15.34456         0.002027     -0.012884     -0.002794
      0.03990      4.60488     13.99590        -0.002530      0.008888      0.005092
      1.96779     18.24536      0.32513        -0.013765     -0.009108     -0.007744
      1.97406      4.60553     12.60897        -0.008731      0.004440      0.004571
      0.00820      6.58472     15.34232        -0.004344      0.002051     -0.010477
      0.00024     16.26549     14.00033         0.003062      0.012826      0.016383
      1.94065      6.58613      0.33063        -0.000570     -0.006209      0.002729
      1.93326     16.26603     12.60812         0.007587      0.009117     -0.005256
      0.00000     14.32804     15.35526        -0.000163     -0.034001      0.052479
      0.00000      8.52765     13.98809         0.006654      0.009305     -0.032178
      1.93346     14.32804      0.31642        -0.002272     -0.016250     -0.048809
      1.93346      8.52765     12.62092         0.001405      0.007114      0.042923
      3.86693     10.46111      4.41792         0.002735     -0.001253      0.028994
      3.86693     12.39458      3.05075         0.000713      0.014248     -0.030642
      5.80039     10.46111      5.78509         0.001212     -0.013216     -0.038580
      5.80039     12.39458      1.68358         0.000570      0.015994      0.032839
      3.90258     18.24478      4.40636        -0.004129      0.002120      0.016147
      3.90813      4.60983      3.06617        -0.012615      0.000614     -0.028385
      5.83415     18.24960      5.79905        -0.008788     -0.014015     -0.016404
      5.83611      4.60556      1.66897        -0.003494     -0.004220      0.016846
      3.88138      6.59083      4.40821        -0.004255     -0.017234     -0.010670
      3.86937     16.26626      3.06196        -0.004648     -0.000509      0.008374
      5.81763      6.58678      5.79595        -0.019948     -0.006160      0.008680
      5.80459     16.26658      1.67245        -0.006026      0.003261      0.000919
      3.86693     14.32804      4.41792        -0.000036     -0.012688      0.035281
      3.86693      8.52765      3.05075         0.009984      0.031094     -0.040265
      5.80039     14.32804      5.78509         0.003862     -0.014041     -0.041923
      5.80039      8.52765      1.68358         0.003667      0.011202      0.030656
      3.86693     10.46111      9.88659         0.003537     -0.013072      0.030231
      3.86693     12.39458      8.51942         0.000600      0.013015     -0.028622
      5.80039     10.46111     11.25376         0.002074     -0.016375     -0.030038
      5.80039     12.39458      7.15225         0.000597      0.017183      0.035581
      3.89946     18.24425      9.87295         0.004229     -0.007495      0.019784
      3.91033      4.60725      8.52710        -0.014421      0.000690      0.001413
      5.82990     18.24515     11.26682        -0.002020     -0.001855     -0.011375
      5.84342      4.60449      7.13765         0.000446      0.009963      0.013417
      3.87120      6.58665      9.87299        -0.000434     -0.005728     -0.015447
      3.86846     16.26452      8.53172         0.001240      0.011098      0.000482
      5.80451      6.58733     11.26540         0.000896     -0.014194      0.008581
      5.80325     16.26760      7.14137        -0.001882      0.005131     -0.001420
      3.86693     14.32804      9.88659         0.000345     -0.035672      0.047880
      3.86693      8.52765      8.51942         0.000248      0.010334     -0.033770
      5.80039     14.32804     11.25376        -0.001494     -0.027694     -0.038394
      5.80039      8.52765      7.15225         0.019178      0.016099      0.033116
      3.86693     10.46111     15.35526         0.001283     -0.013992      0.040377
      3.86693     12.39458     13.98809         0.001472      0.015793     -0.033724
      5.80039     10.46111      0.31642         0.002923     -0.006481     -0.041136
      5.80039     12.39458     12.62092         0.000726      0.013185      0.039681
      3.90220     18.24533     15.34610        -0.002411     -0.018038     -0.006774
      3.90626      4.60529     13.99738        -0.001599      0.017172      0.006404
      5.83534     18.24555      0.32985        -0.001338     -0.001291     -0.026585
      5.83986      4.60593     12.60868        -0.003748      0.005531      0.007098
      3.87287      6.58585     15.34273         0.004560     -0.002242     -0.016561
      3.86629     16.26610     14.00040         0.002681      0.003593      0.024296
      5.80720      6.58636      0.32730        -0.000834      0.006480      0.011380
      5.79997     16.26522     12.61074         0.002321      0.014247     -0.021444
      3.86693     14.32804     15.35526        -0.003130     -0.025867      0.052324
      3.86693      8.52765     13.98809         0.002903      0.012162     -0.035566
      5.80039     14.32804      0.31642         0.005774     -0.013969     -0.049233
      5.80039      8.52765     12.62092         0.002950      0.010336      0.047056
      7.44076     24.90970      8.58629        -0.027567     -0.022601     -0.038025
      0.12076      3.28905      4.11877         0.005476      0.002258      0.019155
      2.05637      3.29879      0.59950         0.016447      0.014428      0.010000
      0.12209      3.30264      9.60535         0.032463      0.011034     -0.032601
      2.05134      3.30323      6.06133        -0.006855      0.006832     -0.006633
      0.11843      3.30138     15.07392         0.014075      0.006972     -0.005728
      2.05583      3.30264     11.53079        -0.002834      0.003766      0.001963
      3.98442      3.30640      4.14417         0.007995      0.014552     -0.009533
      5.91572      3.29881      0.59584         0.012495      0.006892      0.001778
      3.98768      3.30544      9.60715         0.013698      0.007625     -0.014752
      5.92101      3.29934      6.06313        -0.008602      0.007573     -0.017702
      3.98327      3.30305     15.07683         0.015470      0.004317     -0.014507
      5.91968      3.30229     11.53192         0.001470      0.006726     -0.003217
      0.11667     19.55681      3.33960         0.014465     -0.001718     -0.004774
      2.05208     19.55309      6.87586        -0.013673     -0.011221      0.003854
      0.11222     19.55669      8.80880        -0.010851     -0.008782     -0.010844
      2.05001     19.54767     12.34221        -0.000202     -0.011950     -0.000768
      0.11371     19.54722     14.26451         0.008198     -0.004950      0.012320
      2.04746     19.54833      1.40312         0.003961      0.000899      0.004683
      3.97978     19.54596      3.32598         0.010976     -0.009452      0.005377
      5.91090     19.55664      6.87176         0.000966      0.007380      0.020860
      3.98178     19.54630      8.79393         0.001363     -0.008213      0.009368
      5.91059     19.55198     12.34101        -0.003059     -0.006428     -0.000170
      3.98131     19.54654     14.26566         0.010993      0.000116      0.009154
      5.91465     19.55026      1.40448         0.002906     -0.000282      0.012452
      7.09626      3.20419      4.76547        -0.009985      0.014026      0.020749
      1.29703      3.22098     -0.04784        -0.017559     -0.001475     -0.023489
      7.09767      3.22525     10.25350        -0.034381      0.000406      0.032106
      1.29380      3.22392      5.41111        -0.001065      0.003697      0.001789
      7.09357      3.22392     15.72267        -0.007256      0.002640      0.011640
      1.29709      3.22640     10.88080         0.000857     -0.001582     -0.006026
      3.22469      3.23626      4.79444         0.001627     -0.015016      0.008516
      5.16004      3.22172     -0.05723        -0.013774      0.005017     -0.007616
      3.22920      3.23274     10.25783        -0.007004     -0.007393      0.007975
      5.16030      3.22371      5.41459         0.012787      0.005423      0.000720
      3.22730      3.22956     15.73044        -0.009892     -0.001171      0.002254
      5.16120      3.22698     10.88116         0.005237      0.001170     -0.004455
      7.09299     19.63719      2.69061        -0.015064     -0.009215     -0.016455
      1.29373     19.63458      7.52524         0.003269     -0.003314     -0.007414
      7.08951     19.63269      8.15721         0.002341     -0.001569     -0.006388
      1.29085     19.62130     12.99204        -0.001888      0.008309      0.007634
      7.08844     19.62516     13.61590        -0.009808     -0.001517     -0.015771
      1.29078     19.62511      2.05459        -0.007988      0.003139      0.007262
      3.22287     19.61507      2.67278        -0.007508      0.014779     -0.005738
      5.15380     19.62970      7.52532         0.011359     -0.008840     -0.005749
      3.22447     19.62099      8.14085        -0.004425      0.007334      0.002912
      5.15458     19.62608     12.99526         0.003229     -0.002327     -0.004462
      3.22439     19.61991     13.61306        -0.013236      0.002056     -0.006110
      5.15714     19.62324      2.05664        -0.000056      0.003140      0.001872
      6.96579     26.97533     10.45026         0.018100      0.031790     -0.039817
      5.40550     26.30755     11.00368         0.033975     -0.025858     -0.014843
      6.88465     26.04362     11.96684        -0.014307      0.003189     -0.034254
      6.71792     23.62548     11.88495        -0.016508     -0.003616     -0.034850
      5.22509     23.62115     10.90603         0.042205      0.020707     -0.011499
      6.69009     22.79285     10.31051         0.016759     -0.035843     -0.046939
      6.60494     27.12933      7.04856         0.001646      0.003702      0.020355
      6.19244     26.32974      5.50989         0.000205      0.001646      0.013907
      4.95576     26.49670      6.78392         0.003010     -0.007998      0.005112
      4.77344     23.81582      6.67813        -0.013610      0.007297      0.004944
      6.02541     23.91763      5.41242        -0.000067     -0.001956     -0.000637
      6.32042     22.94677      6.87676         0.000037     -0.001993      0.017595
      0.56599     26.13116      8.54850         0.013849     -0.003112      0.000144
      0.39456     23.58915      8.45132         0.005047      0.011401      0.002830
      6.79927     24.89250     10.19736         0.038103      0.006007     -0.050810
      6.47206     25.03080      7.15122         0.073714     -0.035525      0.041795
      6.49471     26.10734     10.93163        -0.066960     -0.030818      0.074371
      6.33189     23.68167     10.84777        -0.058680      0.031038      0.069956
      6.03233     26.30149      6.60511        -0.045274      0.012937     -0.008830
      5.86634     23.87811      6.50684        -0.008561      0.023464      0.021028
 -----------------------------------------------------------------------------------
    total drift:                               -0.019379      0.127117      0.107532


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7974632431 eV

  energy  without entropy=     -902.8867602006  energy(sigma->0) =     -902.82722890
 
 d Force = 0.4652782E-03[ 0.844E-04, 0.846E-03]  d Energy = 0.4706633E-03-0.539E-05
 d Force =-0.3047093E+01[-0.304E+01,-0.306E+01]  d Ewald  =-0.3047091E+01-0.185E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  153(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.5406239E-03  (-0.3311664E-01)
 number of electron     595.9999740 magnetization 
 augmentation part       -4.7256139 magnetization 

  free energy =  -0.902798002930E+03  energy without entropy=  -0.902887685316E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  153(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.5356263E-03  (-0.6671330E-03)
 number of electron     595.9999740 magnetization 
 augmentation part       -4.7248756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0527
  1.0527

  free energy =  -0.902798538556E+03  energy without entropy=  -0.902888262372E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  153(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.4730665E-04  (-0.1924961E-04)
 number of electron     595.9999740 magnetization 
 augmentation part       -4.7256424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4760
  0.9851  1.9670

  free energy =  -0.902798491250E+03  energy without entropy=  -0.902887251615E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  153(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.4622769E-04  (-0.1746902E-04)
 number of electron     595.9999740 magnetization 
 augmentation part       -4.7235802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2232
  2.2859  1.0169  0.3669

  free energy =  -0.902798537477E+03  energy without entropy=  -0.902890430199E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  153(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.6162585E-04  (-0.1063960E-04)
 number of electron     595.9999740 magnetization 
 augmentation part       -4.7246352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1185
  2.3309  0.8997  0.8997  0.3437

  free energy =  -0.902798475852E+03  energy without entropy=  -0.902887723859E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  153(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3513742E-05  (-0.2096907E-05)
 number of electron     595.9999740 magnetization 
 augmentation part       -4.7246352 magnetization 

  free energy =  -0.902798479365E+03  energy without entropy=  -0.902887834257E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6443       2 -87.6435       3 -87.6419       4 -87.6419       5 -88.0212
       6 -88.0187       7 -88.0226       8 -88.0178       9 -87.6306      10 -87.6301
      11 -87.6276      12 -87.6268      13 -87.6510      14 -87.6536      15 -87.6503
      16 -87.6517      17 -87.6419      18 -87.6430      19 -87.6414      20 -87.6417
      21 -88.0155      22 -88.0211      23 -88.0147      24 -88.0233      25 -87.6279
      26 -87.6264      27 -87.6275      28 -87.6259      29 -87.6516      30 -87.6499
      31 -87.6496      32 -87.6516      33 -87.6415      34 -87.6414      35 -87.6419
      36 -87.6412      37 -88.0189      38 -88.0186      39 -88.0186      40 -88.0188
      41 -87.6272      42 -87.6254      43 -87.6262      44 -87.6253      45 -87.6494
      46 -87.6509      47 -87.6509      48 -87.6509      49 -87.6415      50 -87.6416
      51 -87.6423      52 -87.6421      53 -88.0191      54 -88.0190      55 -88.0200
      56 -88.0193      57 -87.6248      58 -87.6259      59 -87.6266      60 -87.6268
      61 -87.6506      62 -87.6509      63 -87.6515      64 -87.6525      65 -87.6425
      66 -87.6416      67 -87.6418      68 -87.6423      69 -88.0164      70 -88.0204
      71 -88.0174      72 -88.0180      73 -87.6264      74 -87.6222      75 -87.6272
      76 -87.6272      77 -87.6497      78 -87.6523      79 -87.6509      80 -87.6522
      81 -87.6412      82 -87.6415      83 -87.6417      84 -87.6415      85 -88.0177
      86 -88.0193      87 -88.0168      88 -88.0191      89 -87.6254      90 -87.6240
      91 -87.6274      92 -87.6259      93 -87.6501      94 -87.6506      95 -87.6521
      96 -87.6516      97 -86.2374      98 -74.8288      99 -74.8304     100 -74.8262
     101 -74.8353     102 -74.8144     103 -74.8228     104 -74.8120     105 -74.8161
     106 -74.8144     107 -74.8055     108 -74.8150     109 -74.8182     110 -74.8250
     111 -74.8311     112 -74.8191     113 -74.8158     114 -74.8210     115 -74.8302
     116 -74.8149     117 -74.8139     118 -74.8111     119 -74.8150     120 -74.8162
     121 -74.8097     122 -38.2491     123 -38.2336     124 -38.2238     125 -38.2359
     126 -38.2157     127 -38.2147     128 -38.1917     129 -38.2097     130 -38.2021
     131 -38.1971     132 -38.2016     133 -38.2083     134 -38.2323     135 -38.2273
     136 -38.2281     137 -38.2055     138 -38.2123     139 -38.2277     140 -38.1981
     141 -38.1942     142 -38.1830     143 -38.1984     144 -38.1986     145 -38.2000
     146 -34.9967     147 -34.6969     148 -34.7742     149 -34.7693     150 -34.6847
     151 -34.9809     152 -34.9840     153 -34.7688     154 -34.6842     155 -34.6813
     156 -34.7671     157 -34.9724     158 -33.4802     159 -33.4727     160 -66.0534
     161 -66.0450     162 -52.1266     163 -52.1175     164 -52.1152     165 -52.1101
 
 
 
 E-fermi :   2.2587     XC(G=0):  -6.8066     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4988      2.00000
      2     -19.4977      2.00000
      3     -19.4702      2.00000
      4     -19.4689      2.00000
      5     -19.4672      2.00000
      6     -19.4664      2.00000
      7     -19.0192      2.00000
      8     -19.0166      2.00000
      9     -19.0154      2.00000
     10     -19.0152      2.00000
     11     -19.0150      2.00000
     12     -19.0143      2.00000
     13     -19.0129      2.00000
     14     -19.0119      2.00000
     15     -19.0119      2.00000
     16     -19.0081      2.00000
     17     -19.0070      2.00000
     18     -19.0068      2.00000
     19     -18.6080      2.00000
     20     -18.6062      2.00000
     21     -18.6058      2.00000
     22     -18.6007      2.00000
     23     -18.5663      2.00000
     24     -18.5621      2.00000
     25     -15.4426      2.00000
     26     -15.2093      2.00000
     27     -10.5375      2.00000
     28     -10.4784      2.00000
     29     -10.2365      2.00000
     30      -9.9021      2.00000
     31      -9.7671      2.00000
     32      -9.7664      2.00000
     33      -9.4530      2.00000
     34      -9.4518      2.00000
     35      -9.4382      2.00000
     36      -9.0337      2.00000
     37      -9.0332      2.00000
     38      -8.9234      2.00000
     39      -8.7567      2.00000
     40      -8.6149      2.00000
     41      -8.6141      2.00000
     42      -8.3969      2.00000
     43      -8.3961      2.00000
     44      -8.3517      2.00000
     45      -8.2829      2.00000
     46      -8.2806      2.00000
     47      -8.2592      2.00000
     48      -8.2591      2.00000
     49      -8.1232      2.00000
     50      -8.1199      2.00000
     51      -8.1192      2.00000
     52      -8.1187      2.00000
     53      -8.1182      2.00000
     54      -8.1075      2.00000
     55      -8.1071      2.00000
     56      -8.0386      2.00000
     57      -8.0383      2.00000
     58      -8.0228      2.00000
     59      -8.0208      2.00000
     60      -8.0195      2.00000
     61      -8.0184      2.00000
     62      -8.0180      2.00000
     63      -8.0175      2.00000
     64      -7.8114      2.00000
     65      -7.8103      2.00000
     66      -7.8093      2.00000
     67      -7.8088      2.00000
     68      -7.7851      2.00000
     69      -7.7842      2.00000
     70      -7.6821      2.00000
     71      -7.4315      2.00000
     72      -7.4310      2.00000
     73      -7.3943      2.00000
     74      -7.3941      2.00000
     75      -7.3934      2.00000
     76      -7.3929      2.00000
     77      -7.1971      2.00000
     78      -7.1933      2.00000
     79      -7.1874      2.00000
     80      -7.1831      2.00000
     81      -6.9947      2.00000
     82      -6.9916      2.00000
     83      -6.9746      2.00000
     84      -6.8778      2.00000
     85      -6.8773      2.00000
     86      -6.7750      2.00000
     87      -6.7743      2.00000
     88      -6.7738      2.00000
     89      -6.7729      2.00000
     90      -6.4457      2.00000
     91      -6.1813      2.00000
     92      -6.1808      2.00000
     93      -6.1513      2.00000
     94      -6.1488      2.00000
     95      -6.1249      2.00000
     96      -6.0887      2.00000
     97      -6.0860      2.00000
     98      -6.0588      2.00000
     99      -6.0460      2.00000
    100      -6.0456      2.00000
    101      -6.0448      2.00000
    102      -6.0445      2.00000
    103      -5.6800      2.00000
    104      -5.4701      2.00000
    105      -5.4696      2.00000
    106      -5.4291      2.00000
    107      -5.4222      2.00000
    108      -5.3822      2.00000
    109      -5.3818      2.00000
    110      -5.3813      2.00000
    111      -5.3807      2.00000
    112      -5.1172      2.00000
    113      -5.1171      2.00000
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    312       3.4238     -0.00000
    313       3.4244     -0.00000
    314       3.4258     -0.00000
    315       3.6452     -0.00000
    316       3.6457     -0.00000
    317       3.6663     -0.00000
    318       3.6679     -0.00000
    319       3.6682     -0.00000
    320       3.6692     -0.00000
    321       3.6946     -0.00000
    322       3.6973     -0.00000
    323       3.6990     -0.00000
    324       3.7003     -0.00000
    325       3.7820     -0.00000
    326       3.7832     -0.00000
    327       3.7840     -0.00000
    328       3.7866     -0.00000
    329       4.0701     -0.00000
    330       4.0709     -0.00000
    331       4.0710     -0.00000
    332       4.0724     -0.00000
    333       4.1172     -0.00000
    334       4.1182     -0.00000
    335       4.2112     -0.00000
    336       4.2134     -0.00000
    337       4.2265     -0.00000
    338       4.2266     -0.00000
    339       4.4018     -0.00000
    340       4.4026     -0.00000
    341       4.4031     -0.00000
    342       4.4044     -0.00000
    343       4.4971     -0.00000
    344       4.4981     -0.00000
    345       4.4991     -0.00000
    346       4.4993     -0.00000
    347       4.5010     -0.00000
    348       4.5020     -0.00000
    349       4.5519     -0.00000
    350       4.5528     -0.00000
    351       4.5535     -0.00000
    352       4.5546     -0.00000
    353       4.5912     -0.00000
    354       4.5941     -0.00000
    355       4.8285     -0.00000
    356       4.8300     -0.00000
    357       4.8311     -0.00000
    358       4.8321     -0.00000
    359       4.9601     -0.00000
    360       4.9621     -0.00000
    361       4.9992     -0.00000
    362       4.9994     -0.00000
    363       5.0000     -0.00000
    364       5.0000     -0.00000
    365       5.0032     -0.00000
    366       5.0048     -0.00000
    367       5.1294     -0.00000
    368       5.1318     -0.00000
    369       5.1338     -0.00000
    370       5.1348     -0.00000
    371       5.1495     -0.00000
    372       5.1531     -0.00000
    373       5.3179     -0.00000
    374       5.3216     -0.00000
    375       5.3653     -0.00000
    376       5.3661     -0.00000
    377       5.3665     -0.00000
    378       5.3666     -0.00000
    379       5.4203     -0.00000
    380       5.4221     -0.00000
    381       5.4229     -0.00000
    382       5.4238     -0.00000
    383       5.6551     -0.00000
    384       5.6559     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.415  36.862  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
 -0.000  -0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
 -0.000  -0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.002  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.002   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23596.23769-33592.82112 23882.51406    49.76534   -50.29405    97.49797
  Hartree 30451.40050-24441.02826 29667.92801    31.61553   -47.43899    70.85945
  E(xc)   -2173.63231 -2176.92872 -2170.72639     0.06515     0.01419     0.06531
  Local  -61469.62985 50527.78987-60890.75580   -78.90965    98.38702  -166.54161
  n-local  2965.28720  2971.58130  2980.97627     0.48533     0.13542     0.52824
  augment  -398.38039  -385.43580  -397.46952    -0.11119    -0.01780    -0.06747
  Kinetic  6760.62270  6812.12899  6614.19800    -2.70755    -0.89714    -2.41788
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7434561    -22.3627432    -50.9843583      0.2029791     -0.1113513     -0.0759967
  in kB       -2.5476040     -9.9193610    -22.6149471      0.0900347     -0.0493917     -0.0337096
  external PRESSURE =     -11.6939707 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.307E-02 0.277E+02 0.171E+01   0.304E-02 -.276E+02 -.173E+01   0.213E-02 -.536E-01 0.580E-01   0.183E-04 -.494E-04 -.595E-04
   -.805E-02 -.160E+02 0.172E+01   0.804E-02 0.160E+02 -.170E+01   0.789E-03 0.566E-01 -.607E-01   0.686E-05 -.100E-05 0.242E-04
   0.248E-01 0.276E+02 0.160E+01   -.246E-01 -.275E+02 -.156E+01   0.178E-02 -.542E-01 -.727E-01   -.394E-04 0.454E-04 0.104E-04
   0.129E-01 -.164E+02 0.829E+00   -.138E-01 0.164E+02 -.863E+00   0.110E-02 0.583E-01 0.673E-01   -.305E-04 -.963E-04 -.211E-04
   0.153E+01 -.148E+03 -.356E+02   -.152E+01 0.147E+03 0.370E+02   -.517E-02 0.134E+01 -.135E+01   0.878E-04 0.369E-03 -.917E-03
   0.269E+01 0.163E+03 0.581E+02   -.265E+01 -.162E+03 -.595E+02   -.381E-01 -.133E+01 0.141E+01   0.239E-03 -.492E-03 0.708E-03
   0.220E+01 -.142E+03 0.651E+02   -.222E+01 0.141E+03 -.664E+02   0.837E-02 0.141E+01 0.137E+01   0.352E-03 0.732E-03 -.367E-04
   0.227E+01 0.166E+03 -.469E+02   -.234E+01 -.165E+03 0.483E+02   0.610E-01 -.137E+01 -.137E+01   0.303E-03 -.166E-03 0.401E-04
   0.496E-01 0.109E+03 0.657E+01   -.501E-01 -.109E+03 -.706E+01   0.156E-02 0.322E+00 0.505E+00   0.397E-04 -.102E-03 -.270E-03
   0.129E+00 -.101E+03 0.382E+01   -.108E+00 0.101E+03 -.330E+01   -.246E-01 -.309E+00 -.525E+00   0.215E-04 0.102E-02 0.201E-03
   0.407E+00 0.106E+03 0.180E+01   -.369E+00 -.107E+03 -.128E+01   -.321E-01 0.322E+00 -.520E+00   0.136E-04 -.355E-03 -.881E-04
   0.435E+00 -.103E+03 0.492E+01   -.400E+00 0.103E+03 -.545E+01   -.330E-01 -.332E+00 0.544E+00   0.337E-04 0.116E-02 0.775E-04
   -.150E-01 -.587E+02 0.358E+01   0.115E-01 0.586E+02 -.352E+01   0.687E-02 0.829E-01 -.225E-01   0.233E-04 0.345E-03 0.914E-04
   0.102E+00 0.715E+02 0.193E+01   -.957E-01 -.714E+02 -.201E+01   0.389E-02 -.907E-01 0.362E-01   0.110E-04 -.181E-03 -.930E-04
   0.140E-01 -.571E+02 0.344E+01   -.309E-01 0.570E+02 -.348E+01   0.129E-01 0.786E-01 0.705E-02   -.695E-04 0.244E-03 0.396E-04
   0.439E-01 0.720E+02 0.101E+01   -.669E-01 -.719E+02 -.961E+00   0.245E-01 -.723E-01 -.119E-01   -.882E-04 -.170E-03 -.146E-03
   -.777E-02 0.276E+02 -.789E+00   0.842E-02 -.275E+02 0.759E+00   0.296E-02 -.536E-01 0.652E-01   0.397E-05 0.946E-04 0.456E-06
   -.146E-01 -.141E+02 0.246E+00   0.137E-01 0.141E+02 -.218E+00   0.113E-02 0.624E-01 -.601E-01   0.153E-04 0.201E-03 0.120E-04
   -.313E-02 0.277E+02 -.141E+01   -.253E-02 -.276E+02 0.145E+01   0.682E-02 -.580E-01 -.661E-01   -.145E-04 0.793E-04 0.804E-04
   0.134E-01 -.144E+02 0.120E+01   -.123E-01 0.143E+02 -.124E+01   0.682E-03 0.584E-01 0.716E-01   -.216E-04 0.106E-03 -.185E-04
   0.538E+00 -.131E+03 -.573E+02   -.516E+00 0.130E+03 0.586E+02   -.148E-01 0.137E+01 -.135E+01   0.111E-03 -.145E-04 -.359E-04
   0.196E+01 0.149E+03 0.518E+02   -.197E+01 -.148E+03 -.531E+02   -.105E-02 -.138E+01 0.134E+01   0.281E-03 -.454E-03 0.121E-03
   0.154E+01 -.140E+03 0.390E+02   -.156E+01 0.138E+03 -.403E+02   0.363E-02 0.136E+01 0.131E+01   -.325E-04 0.306E-04 -.229E-04
   0.223E+01 0.152E+03 -.464E+02   -.222E+01 -.150E+03 0.478E+02   -.400E-02 -.142E+01 -.137E+01   0.311E-04 -.113E-02 -.517E-03
   0.226E+00 0.105E+03 0.343E-01   -.195E+00 -.105E+03 -.549E+00   -.283E-01 0.308E+00 0.519E+00   0.324E-04 -.334E-03 -.730E-04
   -.119E+00 -.892E+02 -.119E+01   0.138E+00 0.895E+02 0.172E+01   -.292E-01 -.299E+00 -.542E+00   0.579E-04 0.211E-03 0.216E-03
   0.301E+00 0.106E+03 -.589E+01   -.272E+00 -.107E+03 0.641E+01   -.260E-01 0.327E+00 -.513E+00   0.200E-04 -.465E-03 0.146E-03
   0.384E+00 -.908E+02 0.646E+01   -.340E+00 0.912E+02 -.697E+01   -.408E-01 -.316E+00 0.513E+00   0.549E-04 0.465E-03 -.805E-04
   -.392E-01 -.552E+02 -.156E+01   0.363E-01 0.552E+02 0.161E+01   0.453E-02 0.568E-01 0.334E-02   0.101E-04 0.321E-03 -.664E-04
   -.227E-01 0.689E+02 0.209E+00   0.991E-04 -.689E+02 -.262E+00   0.233E-01 -.725E-01 0.217E-01   0.266E-04 -.102E-03 -.270E-04
   -.302E-01 -.564E+02 -.279E+01   0.157E-01 0.563E+02 0.276E+01   0.133E-01 0.464E-01 -.985E-02   -.177E-05 0.270E-03 -.152E-03
   0.111E+00 0.693E+02 0.124E+01   -.111E+00 -.692E+02 -.120E+01   0.188E-02 -.802E-01 -.149E-01   -.663E-04 0.486E-04 -.290E-04
   -.475E-02 0.279E+02 -.101E+01   0.780E-03 -.278E+02 0.973E+00   0.480E-02 -.587E-01 0.770E-01   0.166E-05 -.151E-03 0.250E-04
   -.105E-01 -.157E+02 -.189E+01   0.984E-02 0.157E+02 0.192E+01   0.187E-02 0.583E-01 -.716E-01   -.440E-05 -.185E-04 0.176E-04
   0.107E-01 0.279E+02 -.885E-01   -.895E-02 -.278E+02 0.120E+00   0.315E-02 -.502E-01 -.727E-01   -.292E-04 -.155E-03 -.358E-05
   -.437E-02 -.151E+02 -.212E+01   0.290E-02 0.151E+02 0.208E+01   0.304E-02 0.545E-01 0.765E-01   -.101E-04 0.409E-04 -.300E-04
   0.216E+01 -.159E+03 -.604E+02   -.215E+01 0.158E+03 0.618E+02   -.442E-02 0.137E+01 -.132E+01   -.743E-04 0.745E-04 0.432E-03
   0.219E+01 0.163E+03 0.432E+02   -.219E+01 -.161E+03 -.446E+02   -.114E-01 -.136E+01 0.133E+01   -.799E-04 0.881E-03 -.688E-03
   0.263E+01 -.162E+03 0.504E+02   -.261E+01 0.161E+03 -.517E+02   -.354E-01 0.138E+01 0.131E+01   -.446E-05 0.924E-03 0.954E-03
   0.245E+01 0.159E+03 -.605E+02   -.244E+01 -.157E+03 0.619E+02   -.233E-01 -.138E+01 -.133E+01   0.299E-04 -.308E-03 -.558E-03
   0.194E+00 0.112E+03 -.198E+00   -.172E+00 -.112E+03 -.315E+00   -.272E-01 0.313E+00 0.504E+00   0.441E-04 0.107E-03 -.751E-04
   0.114E+00 -.992E+02 -.873E+01   -.931E-01 0.995E+02 0.927E+01   -.189E-01 -.291E+00 -.526E+00   -.633E-04 0.519E-03 0.111E-03
   0.348E+00 0.112E+03 -.221E+01   -.317E+00 -.113E+03 0.273E+01   -.304E-01 0.315E+00 -.510E+00   0.445E-04 0.857E-04 0.451E-04
   0.207E+00 -.958E+02 -.524E+01   -.177E+00 0.961E+02 0.470E+01   -.224E-01 -.301E+00 0.543E+00   0.138E-04 0.436E-03 -.179E-03
   -.303E-01 -.608E+02 -.236E+01   0.195E-01 0.607E+02 0.239E+01   0.109E-01 0.459E-01 0.244E-01   -.188E-04 0.218E-03 -.406E-04
   0.543E-01 0.715E+02 -.207E+01   -.535E-01 -.714E+02 0.202E+01   0.563E-02 -.863E-01 0.161E-01   0.206E-04 -.950E-04 0.202E-03
   0.319E-01 -.615E+02 -.293E+00   -.385E-01 0.614E+02 0.251E+00   0.453E-02 0.757E-01 -.572E-02   0.623E-05 0.217E-03 -.699E-04
   0.173E-01 0.707E+02 -.245E+01   -.295E-01 -.706E+02 0.250E+01   0.136E-01 -.969E-01 -.994E-02   -.189E-04 -.974E-04 0.199E-03
   0.830E-02 0.276E+02 0.169E+01   -.846E-02 -.276E+02 -.173E+01   0.271E-02 -.442E-01 0.676E-01   -.231E-04 0.328E-04 -.215E-04
   0.923E-02 -.160E+02 0.173E+01   -.992E-02 0.160E+02 -.170E+01   0.141E-02 0.597E-01 -.671E-01   0.116E-05 -.829E-04 -.231E-04
   -.215E-01 0.275E+02 0.160E+01   0.187E-01 -.275E+02 -.156E+01   0.390E-02 -.548E-01 -.709E-01   0.391E-04 0.368E-04 -.188E-04
   -.134E-01 -.164E+02 0.833E+00   0.125E-01 0.164E+02 -.866E+00   0.144E-02 0.602E-01 0.666E-01   0.344E-04 -.758E-04 -.340E-04
   0.348E+01 -.148E+03 -.365E+02   -.346E+01 0.147E+03 0.378E+02   -.213E-01 0.138E+01 -.127E+01   -.194E-03 0.369E-03 -.373E-03
   0.251E+01 0.163E+03 0.591E+02   -.250E+01 -.162E+03 -.604E+02   -.230E-01 -.138E+01 0.128E+01   -.200E-03 -.121E-02 0.687E-03
   0.283E+01 -.138E+03 0.658E+02   -.280E+01 0.137E+03 -.671E+02   -.385E-01 0.136E+01 0.133E+01   -.434E-03 -.139E-02 -.168E-02
   0.278E+01 0.166E+03 -.470E+02   -.274E+01 -.165E+03 0.484E+02   -.408E-01 -.137E+01 -.131E+01   -.188E-03 -.266E-03 -.121E-03
   0.244E+00 0.108E+03 0.634E+01   -.221E+00 -.109E+03 -.686E+01   -.257E-01 0.296E+00 0.512E+00   -.791E-04 -.281E-03 0.238E-04
   0.455E+00 -.100E+03 0.386E+01   -.424E+00 0.100E+03 -.333E+01   -.384E-01 -.319E+00 -.525E+00   0.103E-04 0.125E-02 0.471E-04
   -.295E-01 0.106E+03 0.175E+01   0.320E-01 -.107E+03 -.125E+01   -.232E-01 0.324E+00 -.490E+00   0.776E-05 -.179E-03 -.394E-04
   0.104E+00 -.102E+03 0.497E+01   -.920E-01 0.103E+03 -.550E+01   -.174E-01 -.331E+00 0.533E+00   -.458E-04 0.100E-02 0.605E-04
   0.645E-01 -.586E+02 0.347E+01   -.719E-01 0.586E+02 -.343E+01   0.737E-02 0.763E-01 0.170E-02   0.225E-04 0.243E-03 0.223E-03
   0.118E+00 0.714E+02 0.217E+01   -.112E+00 -.713E+02 -.220E+01   0.396E-02 -.570E-01 -.816E-02   -.273E-04 0.197E-04 -.236E-03
   0.377E-02 -.570E+02 0.346E+01   -.820E-02 0.569E+02 -.350E+01   0.811E-02 0.836E-01 0.701E-02   0.655E-04 0.334E-03 0.810E-04
   0.299E-02 0.721E+02 0.104E+01   -.160E-01 -.720E+02 -.984E+00   0.161E-01 -.951E-01 -.239E-01   0.742E-04 -.779E-04 -.137E-03
   0.929E-02 0.276E+02 -.792E+00   -.100E-01 -.275E+02 0.760E+00   0.416E-02 -.638E-01 0.628E-01   -.410E-05 0.139E-03 0.322E-04
   0.130E-01 -.141E+02 0.245E+00   -.149E-01 0.141E+02 -.210E+00   0.244E-02 0.569E-01 -.636E-01   -.840E-05 0.185E-03 0.680E-05
   -.178E-02 0.276E+02 -.141E+01   0.114E-02 -.276E+02 0.145E+01   0.260E-02 -.595E-01 -.645E-01   0.140E-04 0.696E-04 0.896E-04
   -.123E-01 -.144E+02 0.121E+01   0.111E-01 0.143E+02 -.124E+01   0.174E-02 0.612E-01 0.688E-01   0.253E-04 0.146E-03 0.775E-05
   0.465E+01 -.134E+03 -.580E+02   -.464E+01 0.132E+03 0.593E+02   -.316E-02 0.140E+01 -.129E+01   -.132E-03 0.255E-03 -.193E-03
   0.292E+01 0.150E+03 0.519E+02   -.292E+01 -.149E+03 -.532E+02   -.146E-01 -.137E+01 0.130E+01   -.258E-03 -.643E-03 0.180E-03
   0.371E+01 -.136E+03 0.379E+02   -.368E+01 0.134E+03 -.393E+02   -.379E-01 0.138E+01 0.133E+01   -.159E-04 0.205E-03 0.205E-03
   0.262E+01 0.150E+03 -.462E+02   -.259E+01 -.149E+03 0.475E+02   -.312E-01 -.136E+01 -.130E+01   -.575E-04 0.654E-04 0.278E-03
   0.459E+00 0.105E+03 0.695E-01   -.420E+00 -.105E+03 -.586E+00   -.376E-01 0.297E+00 0.507E+00   -.168E-04 -.408E-03 0.103E-03
   0.645E+00 -.891E+02 -.124E+01   -.623E+00 0.894E+02 0.178E+01   -.210E-01 -.302E+00 -.541E+00   -.742E-05 0.341E-03 0.721E-04
   0.290E+00 0.106E+03 -.593E+01   -.271E+00 -.106E+03 0.644E+01   -.175E-01 0.308E+00 -.503E+00   -.395E-04 -.340E-03 0.827E-04
   0.214E+00 -.901E+02 0.654E+01   -.199E+00 0.904E+02 -.704E+01   -.172E-01 -.305E+00 0.504E+00   -.838E-04 0.196E-03 -.142E-03
   0.789E-01 -.553E+02 -.169E+01   -.854E-01 0.552E+02 0.171E+01   0.694E-02 0.369E-01 0.247E-01   0.399E-04 0.289E-03 0.607E-05
   0.208E-01 0.690E+02 0.238E+00   -.433E-01 -.689E+02 -.272E+00   0.221E-01 -.707E-01 0.325E-03   -.214E-04 -.188E-04 -.731E-04
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.312E+00 -.124E+01   -.213E-13 -.167E-11 -.341E-12   -.465E+03 0.453E+00 0.136E+01   -.143E-01 -.109E-01 -.468E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002244     -0.005312      0.037206
      0.00000     12.39458      3.05075         0.000902      0.016364     -0.038038
      1.93346     10.46111      5.78509         0.002000     -0.013411     -0.037594
      1.93346     12.39458      1.68358         0.000260      0.016662      0.033104
      0.03497     18.25066      4.41329         0.000208     -0.002664      0.003986
      0.03784      4.60097      3.05184         0.000499     -0.000585      0.001529
      1.97031     18.24893      5.79734        -0.013416     -0.015903      0.006430
      1.97557      4.60553      1.67436        -0.000866      0.014836      0.006923
      0.01349      6.57982      4.39841         0.001268      0.027559      0.013931
      0.00389     16.27183      3.06753        -0.003665     -0.019461     -0.012541
      1.94437      6.58668      5.79689         0.005551     -0.004557     -0.001697
      1.93505     16.26809      1.67039         0.002125     -0.008680      0.006429
      0.00000     14.32804      4.41792         0.003533     -0.003693      0.036664
      0.00000      8.52765      3.05075         0.010133      0.002478     -0.038958
      1.93346     14.32804      5.78509        -0.003930     -0.016343     -0.038774
      1.93346      8.52765      1.68358         0.001568      0.021965      0.038350
      0.00000     10.46111      9.88659         0.003728     -0.015352      0.034278
      0.00000     12.39458      8.51942         0.000366      0.015082     -0.032500
      1.93346     10.46111     11.25376         0.001268     -0.017205     -0.030167
      1.93346     12.39458      7.15225         0.001869      0.017581      0.034480
      0.03062     18.24783      9.88097         0.007037      0.000834      0.011764
      0.04186      4.60619      8.52757        -0.010023     -0.000092     -0.009533
      1.96808     18.24488     11.26361        -0.015374     -0.005717     -0.015909
      1.97488      4.60624      7.14069         0.003411      0.016034     -0.000528
      0.00391      6.58521      9.87128         0.002593      0.004522      0.004289
      0.00270     16.26948      8.53623        -0.009395      0.003225     -0.016127
      1.93688      6.58589     11.26594         0.003607      0.002320      0.001033
      1.93472     16.26814      7.14072         0.002784     -0.003410     -0.002865
      0.00000     14.32804      9.88659         0.001793     -0.022800      0.047142
      0.00000      8.52765      8.51942         0.000875      0.016792     -0.032567
      1.93346     14.32804     11.25376        -0.001021     -0.033413     -0.039726
      1.93346      8.52765      7.15225         0.001932      0.020537      0.032749
      0.00000     10.46111     15.35526         0.000951     -0.015211      0.041318
      0.00000     12.39458     13.98809         0.001324      0.016927     -0.035021
      1.93346     10.46111      0.31642         0.004993     -0.006563     -0.041450
      1.93346     12.39458     12.62092         0.001675      0.013416      0.039497
      0.03262     18.24560     15.34443         0.003365     -0.019808      0.007352
      0.03987      4.60520     13.99621        -0.002587      0.009202     -0.001243
      1.96785     18.24534      0.32547        -0.018442     -0.012903     -0.017818
      1.97409      4.60562     12.60887        -0.010060      0.002420      0.009406
      0.00810      6.58488     15.34246        -0.004445      0.001845     -0.009863
      0.00057     16.26567     14.00047         0.001769      0.011292      0.013851
      1.94053      6.58614      0.33078         0.000260     -0.004584      0.001286
      1.93359     16.26620     12.60798         0.008059      0.006715     -0.000627
      0.00000     14.32804     15.35526         0.000098     -0.033221      0.052131
      0.00000      8.52765     13.98809         0.006606      0.009863     -0.032224
      1.93346     14.32804      0.31642        -0.001993     -0.015130     -0.048164
      1.93346      8.52765     12.62092         0.001493      0.006210      0.042823
      3.86693     10.46111      4.41792         0.002646     -0.001292      0.029424
      3.86693     12.39458      3.05075         0.000835      0.014476     -0.031125
      5.80039     10.46111      5.78509         0.001197     -0.013286     -0.038344
      5.80039     12.39458      1.68358         0.000681      0.016043      0.032803
      3.90241     18.24477      4.40577        -0.004678      0.005192      0.019381
      3.90806      4.60923      3.06676        -0.013156      0.000884     -0.033653
      5.83385     18.24912      5.79816        -0.008526     -0.004174     -0.006692
      5.83572      4.60555      1.66895        -0.000283     -0.003099      0.021682
      3.88119      6.59067      4.40806        -0.003254     -0.017016     -0.008111
      3.86971     16.26680      3.06195        -0.006521     -0.008939      0.005953
      5.81753      6.58676      5.79584        -0.020493     -0.003463      0.007706
      5.80494     16.26681      1.67250        -0.005405     -0.001897      0.002597
      3.86693     14.32804      4.41792         0.000073     -0.010082      0.034079
      3.86693      8.52765      3.05075         0.009996      0.030308     -0.040647
      5.80039     14.32804      5.78509         0.003854     -0.012794     -0.040795
      5.80039      8.52765      1.68358         0.003322      0.011808      0.030705
      3.86693     10.46111      9.88659         0.003560     -0.013324      0.030648
      3.86693     12.39458      8.51942         0.000617      0.013001     -0.029059
      5.80039     10.46111     11.25376         0.002094     -0.016360     -0.029942
      5.80039     12.39458      7.15225         0.000723      0.017206      0.035223
      3.89938     18.24435      9.87242         0.007983     -0.004982      0.026096
      3.91047      4.60684      8.52756        -0.018199      0.001033     -0.006326
      5.82994     18.24508     11.26687        -0.004841     -0.001012     -0.016255
      5.84336      4.60490      7.13761         0.004053     -0.000807      0.011859
      3.87093      6.58640      9.87268         0.001247     -0.003965     -0.010208
      3.86889     16.26441      8.53199         0.001030      0.014594     -0.005708
      5.80443      6.58730     11.26518         0.001354     -0.012219      0.005783
      5.80353     16.26792      7.14125        -0.002354     -0.000682     -0.000759
      3.86693     14.32804      9.88659         0.000600     -0.037125      0.049016
      3.86693      8.52765      8.51942        -0.000195      0.009495     -0.034478
      5.80039     14.32804     11.25376        -0.001707     -0.027780     -0.038401
      5.80039      8.52765      7.15225         0.019179      0.015558      0.032468
      3.86693     10.46111     15.35526         0.001348     -0.014126      0.040609
      3.86693     12.39458     13.98809         0.001569      0.016029     -0.033966
      5.80039     10.46111      0.31642         0.002909     -0.006351     -0.041108
      5.80039     12.39458     12.62092         0.000824      0.013085      0.039686
      3.90208     18.24531     15.34595        -0.001034     -0.017895      0.000493
      3.90618      4.60541     13.99798         0.000754      0.017207     -0.006068
      5.83536     18.24521      0.33010        -0.003714      0.004950     -0.029000
      5.83970      4.60621     12.60830        -0.002912      0.004580      0.014969
      3.87276      6.58585     15.34284         0.003585     -0.000020     -0.015800
      3.86677     16.26637     14.00074        -0.001786      0.001318      0.021036
      5.80697      6.58643      0.32732        -0.001528      0.005774      0.011819
      5.80004     16.26526     12.61059         0.005107      0.014161     -0.017730
      3.86693     14.32804     15.35526        -0.002849     -0.025426      0.052613
      3.86693      8.52765     13.98809         0.002759      0.011702     -0.035645
      5.80039     14.32804      0.31642         0.005842     -0.012924     -0.048193
      5.80039      8.52765     12.62092         0.002972      0.009122      0.046344
      7.44383     24.90928      8.58504         0.000064     -0.032943     -0.007491
      0.12111      3.28921      4.11923         0.009525      0.005199      0.009212
      2.05709      3.29945      0.59940         0.005165      0.007145     -0.001841
      0.12246      3.30261      9.60510         0.005054      0.001100     -0.003241
      2.05161      3.30384      6.06045        -0.001866      0.003315     -0.000546
      0.11826      3.30165     15.07400         0.010002      0.005403      0.000361
      2.05576      3.30283     11.53058         0.001157      0.002194      0.005646
      3.98409      3.30550      4.14408         0.002957      0.014234     -0.004631
      5.91573      3.29916      0.59551         0.014166      0.005508      0.003172
      3.98708      3.30466      9.60699         0.010335      0.006667     -0.008631
      5.92110      3.29960      6.06259         0.002645      0.014747     -0.001417
      3.98367      3.30291     15.07677         0.005057      0.001372     -0.005038
      5.91963      3.30232     11.53172         0.010744      0.006517      0.001296
      0.11640     19.55638      3.33924         0.009912      0.004846     -0.012227
      2.05232     19.55206      6.87604        -0.005925     -0.003484      0.000158
      0.11210     19.55674      8.80886        -0.002295     -0.011438     -0.002579
      2.04976     19.54762     12.34199        -0.001427     -0.008117      0.004426
      0.11336     19.54663     14.26440        -0.001379      0.005933     -0.003073
      2.04720     19.54769      1.40360         0.003202      0.011218      0.011168
      3.97912     19.54636      3.32611         0.000774     -0.005225     -0.007068
      5.91056     19.55593      6.87191         0.005332      0.000888      0.007681
      3.98144     19.54685      8.79404        -0.007930     -0.008603      0.001618
      5.91034     19.55200     12.34101         0.001376     -0.005245     -0.000921
      3.98108     19.54636     14.26569         0.000241      0.005835     -0.002724
      5.91446     19.54987      1.40505         0.004307      0.000670      0.010370
      7.09615      3.20375      4.76498        -0.014938      0.014427      0.026869
      1.29686      3.22114     -0.04720        -0.008518     -0.001246     -0.019118
      7.09764      3.22510     10.25423        -0.010460      0.003869      0.010478
      1.29337      3.22373      5.41136        -0.004383      0.004545     -0.004116
      7.09319      3.22435     15.72276        -0.002830      0.002734      0.008703
      1.29700      3.22614     10.88086        -0.001638     -0.000734     -0.008828
      3.22454      3.23578      4.79504         0.006363     -0.014180      0.003540
      5.16005      3.22186     -0.05740        -0.015989      0.004621     -0.009724
      3.22871      3.23220     10.25819        -0.001561     -0.005744      0.002545
      5.16075      3.22400      5.41433        -0.000034      0.003447     -0.008145
      3.22729      3.22925     15.73036        -0.000922     -0.000325     -0.003790
      5.16125      3.22629     10.88140        -0.002549      0.001064     -0.010676
      7.09244     19.63735      2.69032        -0.010660     -0.011837     -0.012450
      1.29379     19.63463      7.52468        -0.003395     -0.004391     -0.001850
      7.08941     19.63257      8.15773        -0.006471     -0.000524     -0.014456
      1.29035     19.62164     12.99158         0.001355      0.006589      0.005350
      7.08795     19.62481     13.61543        -0.001165     -0.003215     -0.007935
      1.29003     19.62560      2.05453        -0.004755     -0.000100      0.005626
      3.22219     19.61566      2.67223         0.003292      0.011291      0.005283
      5.15320     19.62980      7.52482         0.008956     -0.010674     -0.003020
      3.22412     19.62105      8.14038         0.003808      0.006175      0.010520
      5.15428     19.62651     12.99502         0.000973     -0.003487     -0.002873
      3.22387     19.62047     13.61292        -0.002830     -0.001382      0.003227
      5.15677     19.62381      2.05685        -0.000830      0.000556      0.001520
      6.96679     26.97546     10.44815        -0.001198     -0.001348     -0.017937
      5.40527     26.30741     10.99698         0.007695     -0.028869     -0.012968
      6.88078     26.04444     11.96495        -0.009908     -0.002731     -0.017432
      6.71396     23.62457     11.88300        -0.011269     -0.000639     -0.019017
      5.22506     23.62089     10.89926         0.015728      0.025871     -0.009815
      6.69122     22.79203     10.30830         0.004588     -0.008574     -0.026466
      6.60525     27.12924      7.05104        -0.004457     -0.005064      0.012421
      6.18912     26.33107      5.51213         0.002057     -0.004049      0.018387
      4.95599     26.49608      6.78991        -0.002653     -0.011563      0.005579
      4.77337     23.81593      6.68365        -0.007628      0.011463      0.004429
      6.02170     23.91668      5.41406         0.002882      0.002859      0.010915
      6.32017     22.94626      6.87850        -0.001257      0.002440      0.012796
      0.57003     26.12980      8.54751         0.014178      0.001149     -0.000727
      0.39874     23.58903      8.45027         0.002218      0.013483      0.002952
      6.80235     24.89206     10.19562         0.011683     -0.001241     -0.011530
      6.47421     25.02999      7.15296         0.030889     -0.007502     -0.025846
      6.49370     26.10647     10.92925        -0.011575      0.018005      0.021376
      6.33110     23.68174     10.84537        -0.012856     -0.004984      0.014184
      6.03181     26.30132      6.60774        -0.018711      0.011813      0.012284
      5.86600     23.87811      6.50929        -0.008630      0.005116      0.027056
 -----------------------------------------------------------------------------------
    total drift:                               -0.019492      0.129230      0.108533


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7984793653 eV

  energy  without entropy=     -902.8878342572  energy(sigma->0) =     -902.82826433
 
 d Force = 0.1022260E-02[ 0.660E-03, 0.138E-02]  d Energy = 0.1016122E-02 0.614E-05
 d Force =-0.3338014E+01[-0.333E+01,-0.334E+01]  d Ewald  =-0.3338014E+01-0.190E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001016  1 .order   -0.001022   -0.001385   -0.000660
  (g-gl).g = 0.393E-02      g.g   = 0.399E-02  gl.gl    = 0.272E-02
 g(Force)  = 0.399E-02   g(Stress)= 0.000E+00 ortho     = 0.142E-03
 gamma     =   1.44365
 trial     =   0.33004
 opt step  =   0.63033  (harmonic =   0.63033) maximal distance =0.01143176
 next E    =  -902.798786   (d E  =  -0.00132)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  154(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1025481E-03  (-0.2740917E-01)
 number of electron     595.9999747 magnetization 
 augmentation part       -4.7253999 magnetization 

  free energy =  -0.902798373303E+03  energy without entropy=  -0.902888104704E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  154(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4434673E-03  (-0.5513428E-03)
 number of electron     595.9999747 magnetization 
 augmentation part       -4.7248596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0511
  1.0511

  free energy =  -0.902798816771E+03  energy without entropy=  -0.902888644424E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  154(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.3957197E-04  (-0.1580448E-04)
 number of electron     595.9999747 magnetization 
 augmentation part       -4.7255605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4404
  0.9739  1.9069

  free energy =  -0.902798777199E+03  energy without entropy=  -0.902887605690E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  154(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.4259613E-04  (-0.1526550E-04)
 number of electron     595.9999747 magnetization 
 augmentation part       -4.7235469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2237
  2.2957  1.0142  0.3611

  free energy =  -0.902798819795E+03  energy without entropy=  -0.902890710075E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  154(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5788743E-04  (-0.9302284E-05)
 number of electron     595.9999747 magnetization 
 augmentation part       -4.7245589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1227
  2.3271  0.9095  0.9095  0.3447

  free energy =  -0.902798761908E+03  energy without entropy=  -0.902888142933E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  154(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.3240435E-05  (-0.1864884E-05)
 number of electron     595.9999747 magnetization 
 augmentation part       -4.7245589 magnetization 

  free energy =  -0.902798765148E+03  energy without entropy=  -0.902888215038E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6444       2 -87.6434       3 -87.6417       4 -87.6418       5 -88.0213
       6 -88.0186       7 -88.0228       8 -88.0173       9 -87.6304      10 -87.6298
      11 -87.6271      12 -87.6265      13 -87.6509      14 -87.6536      15 -87.6499
      16 -87.6517      17 -87.6421      18 -87.6432      19 -87.6416      20 -87.6416
      21 -88.0147      22 -88.0203      23 -88.0140      24 -88.0226      25 -87.6275
      26 -87.6262      27 -87.6272      28 -87.6255      29 -87.6519      30 -87.6498
      31 -87.6498      32 -87.6512      33 -87.6416      34 -87.6414      35 -87.6419
      36 -87.6414      37 -88.0184      38 -88.0182      39 -88.0184      40 -88.0189
      41 -87.6273      42 -87.6250      43 -87.6261      44 -87.6250      45 -87.6492
      46 -87.6509      47 -87.6509      48 -87.6511      49 -87.6416      50 -87.6416
      51 -87.6422      52 -87.6420      53 -88.0189      54 -88.0184      55 -88.0200
      56 -88.0193      57 -87.6245      58 -87.6259      59 -87.6265      60 -87.6267
      61 -87.6506      62 -87.6510      63 -87.6511      64 -87.6524      65 -87.6428
      66 -87.6418      67 -87.6419      68 -87.6423      69 -88.0155      70 -88.0202
      71 -88.0170      72 -88.0179      73 -87.6262      74 -87.6221      75 -87.6269
      76 -87.6269      77 -87.6501      78 -87.6524      79 -87.6512      80 -87.6521
      81 -87.6414      82 -87.6417      83 -87.6416      84 -87.6417      85 -88.0176
      86 -88.0193      87 -88.0168      88 -88.0193      89 -87.6255      90 -87.6237
      91 -87.6275      92 -87.6256      93 -87.6501      94 -87.6508      95 -87.6520
      96 -87.6518      97 -86.2325      98 -74.8284      99 -74.8324     100 -74.8264
     101 -74.8357     102 -74.8142     103 -74.8240     104 -74.8107     105 -74.8168
     106 -74.8136     107 -74.8041     108 -74.8158     109 -74.8206     110 -74.8257
     111 -74.8329     112 -74.8182     113 -74.8166     114 -74.8218     115 -74.8323
     116 -74.8143     117 -74.8110     118 -74.8095     119 -74.8159     120 -74.8163
     121 -74.8102     122 -38.2505     123 -38.2331     124 -38.2154     125 -38.2367
     126 -38.2139     127 -38.2170     128 -38.1869     129 -38.2108     130 -38.1992
     131 -38.2005     132 -38.1993     133 -38.2131     134 -38.2306     135 -38.2311
     136 -38.2300     137 -38.2061     138 -38.2095     139 -38.2282     140 -38.1932
     141 -38.1936     142 -38.1785     143 -38.2000     144 -38.1954     145 -38.2008
     146 -34.9809     147 -34.7025     148 -34.7770     149 -34.7724     150 -34.6909
     151 -34.9675     152 -34.9814     153 -34.7711     154 -34.6883     155 -34.6799
     156 -34.7658     157 -34.9701     158 -33.4782     159 -33.4679     160 -66.0486
     161 -66.0457     162 -52.1239     163 -52.1147     164 -52.1172     165 -52.1114
 
 
 
 E-fermi :   2.2587     XC(G=0):  -6.8073     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4992      2.00000
      2     -19.4978      2.00000
      3     -19.4706      2.00000
      4     -19.4694      2.00000
      5     -19.4678      2.00000
      6     -19.4661      2.00000
      7     -19.0207      2.00000
      8     -19.0173      2.00000
      9     -19.0164      2.00000
     10     -19.0159      2.00000
     11     -19.0145      2.00000
     12     -19.0129      2.00000
     13     -19.0127      2.00000
     14     -19.0123      2.00000
     15     -19.0117      2.00000
     16     -19.0089      2.00000
     17     -19.0068      2.00000
     18     -19.0056      2.00000
     19     -18.6076      2.00000
     20     -18.6065      2.00000
     21     -18.6056      2.00000
     22     -18.6005      2.00000
     23     -18.5663      2.00000
     24     -18.5620      2.00000
     25     -15.4399      2.00000
     26     -15.2052      2.00000
     27     -10.5335      2.00000
     28     -10.4746      2.00000
     29     -10.2365      2.00000
     30      -9.9020      2.00000
     31      -9.7672      2.00000
     32      -9.7663      2.00000
     33      -9.4529      2.00000
     34      -9.4516      2.00000
     35      -9.4382      2.00000
     36      -9.0336      2.00000
     37      -9.0332      2.00000
     38      -8.9233      2.00000
     39      -8.7603      2.00000
     40      -8.6147      2.00000
     41      -8.6138      2.00000
     42      -8.3969      2.00000
     43      -8.3961      2.00000
     44      -8.3514      2.00000
     45      -8.2826      2.00000
     46      -8.2800      2.00000
     47      -8.2593      2.00000
     48      -8.2591      2.00000
     49      -8.1254      2.00000
     50      -8.1203      2.00000
     51      -8.1191      2.00000
     52      -8.1188      2.00000
     53      -8.1185      2.00000
     54      -8.1076      2.00000
     55      -8.1071      2.00000
     56      -8.0391      2.00000
     57      -8.0382      2.00000
     58      -8.0233      2.00000
     59      -8.0208      2.00000
     60      -8.0196      2.00000
     61      -8.0187      2.00000
     62      -8.0181      2.00000
     63      -8.0176      2.00000
     64      -7.8119      2.00000
     65      -7.8104      2.00000
     66      -7.8096      2.00000
     67      -7.8087      2.00000
     68      -7.7860      2.00000
     69      -7.7840      2.00000
     70      -7.6818      2.00000
     71      -7.4319      2.00000
     72      -7.4309      2.00000
     73      -7.3944      2.00000
     74      -7.3942      2.00000
     75      -7.3935      2.00000
     76      -7.3927      2.00000
     77      -7.1982      2.00000
     78      -7.1935      2.00000
     79      -7.1882      2.00000
     80      -7.1833      2.00000
     81      -6.9952      2.00000
     82      -6.9925      2.00000
     83      -6.9745      2.00000
     84      -6.8781      2.00000
     85      -6.8773      2.00000
     86      -6.7751      2.00000
     87      -6.7745      2.00000
     88      -6.7739      2.00000
     89      -6.7725      2.00000
     90      -6.4458      2.00000
     91      -6.1817      2.00000
     92      -6.1807      2.00000
     93      -6.1519      2.00000
     94      -6.1491      2.00000
     95      -6.1250      2.00000
     96      -6.0893      2.00000
     97      -6.0862      2.00000
     98      -6.0553      2.00000
     99      -6.0462      2.00000
    100      -6.0457      2.00000
    101      -6.0448      2.00000
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    300       2.5043     -0.07091
    301       2.7669     -0.00192
    302       2.7689     -0.00184
    303       3.0196     -0.00000
    304       3.0208     -0.00000
    305       3.3146     -0.00000
    306       3.3166     -0.00000
    307       3.3259     -0.00000
    308       3.3262     -0.00000
    309       3.3267     -0.00000
    310       3.3273     -0.00000
    311       3.4233     -0.00000
    312       3.4240     -0.00000
    313       3.4244     -0.00000
    314       3.4260     -0.00000
    315       3.6449     -0.00000
    316       3.6456     -0.00000
    317       3.6662     -0.00000
    318       3.6679     -0.00000
    319       3.6680     -0.00000
    320       3.6691     -0.00000
    321       3.6946     -0.00000
    322       3.6973     -0.00000
    323       3.6990     -0.00000
    324       3.7000     -0.00000
    325       3.7825     -0.00000
    326       3.7835     -0.00000
    327       3.7843     -0.00000
    328       3.7868     -0.00000
    329       4.0705     -0.00000
    330       4.0711     -0.00000
    331       4.0712     -0.00000
    332       4.0727     -0.00000
    333       4.1176     -0.00000
    334       4.1186     -0.00000
    335       4.2113     -0.00000
    336       4.2136     -0.00000
    337       4.2265     -0.00000
    338       4.2266     -0.00000
    339       4.4019     -0.00000
    340       4.4027     -0.00000
    341       4.4032     -0.00000
    342       4.4045     -0.00000
    343       4.4972     -0.00000
    344       4.4982     -0.00000
    345       4.4992     -0.00000
    346       4.4995     -0.00000
    347       4.5010     -0.00000
    348       4.5019     -0.00000
    349       4.5520     -0.00000
    350       4.5531     -0.00000
    351       4.5536     -0.00000
    352       4.5548     -0.00000
    353       4.5916     -0.00000
    354       4.5945     -0.00000
    355       4.8287     -0.00000
    356       4.8304     -0.00000
    357       4.8315     -0.00000
    358       4.8325     -0.00000
    359       4.9602     -0.00000
    360       4.9624     -0.00000
    361       4.9993     -0.00000
    362       4.9995     -0.00000
    363       5.0000     -0.00000
    364       5.0001     -0.00000
    365       5.0032     -0.00000
    366       5.0048     -0.00000
    367       5.1295     -0.00000
    368       5.1320     -0.00000
    369       5.1338     -0.00000
    370       5.1348     -0.00000
    371       5.1495     -0.00000
    372       5.1530     -0.00000
    373       5.3182     -0.00000
    374       5.3223     -0.00000
    375       5.3646     -0.00000
    376       5.3657     -0.00000
    377       5.3661     -0.00000
    378       5.3662     -0.00000
    379       5.4205     -0.00000
    380       5.4223     -0.00000
    381       5.4230     -0.00000
    382       5.4239     -0.00000
    383       5.6553     -0.00000
    384       5.6560     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.415  36.862  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
 -0.000  -0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
 -0.000  -0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.002  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.002   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23601.19850-33594.23492 23881.99521    49.25286   -49.85713    97.42130
  Hartree 30455.74880-24442.25802 29667.90472    31.47281   -47.17490    70.78481
  E(xc)   -2173.62462 -2176.93573 -2170.73142     0.06370     0.01948     0.06526
  Local  -61478.79980 50530.39466-60890.36721   -78.32420    97.80676  -166.34919
  n-local  2965.22805  2971.68453  2980.99940     0.48191     0.07535     0.51361
  augment  -398.38131  -385.43812  -397.45727    -0.10635    -0.02110    -0.06687
  Kinetic  6760.48717  6812.10700  6614.32897    -2.62349    -0.96920    -2.39386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7921862    -22.3295877    -50.9765914      0.2172327     -0.1207407     -0.0249339
  in kB       -2.5692190     -9.9046543    -22.6115020      0.0963571     -0.0535565     -0.0110598
  external PRESSURE =     -11.6951251 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.296E-02 0.277E+02 0.170E+01   0.310E-02 -.276E+02 -.172E+01   0.196E-02 -.540E-01 0.577E-01   0.171E-04 -.296E-04 -.515E-04
   -.818E-02 -.160E+02 0.172E+01   0.799E-02 0.160E+02 -.170E+01   0.983E-03 0.564E-01 -.606E-01   0.637E-05 -.484E-05 0.294E-04
   0.238E-01 0.276E+02 0.160E+01   -.236E-01 -.275E+02 -.156E+01   0.172E-02 -.536E-01 -.735E-01   -.347E-04 0.533E-04 0.127E-04
   0.122E-01 -.164E+02 0.831E+00   -.130E-01 0.164E+02 -.864E+00   0.115E-02 0.583E-01 0.671E-01   -.278E-04 -.905E-04 -.137E-04
   0.152E+01 -.148E+03 -.357E+02   -.152E+01 0.147E+03 0.371E+02   -.259E-02 0.135E+01 -.133E+01   0.801E-04 0.329E-03 -.796E-03
   0.272E+01 0.163E+03 0.582E+02   -.268E+01 -.162E+03 -.596E+02   -.385E-01 -.134E+01 0.141E+01   0.225E-03 -.508E-03 0.644E-03
   0.224E+01 -.142E+03 0.651E+02   -.226E+01 0.141E+03 -.665E+02   0.467E-02 0.140E+01 0.136E+01   0.339E-03 0.737E-03 0.472E-04
   0.232E+01 0.166E+03 -.469E+02   -.237E+01 -.165E+03 0.483E+02   0.561E-01 -.136E+01 -.136E+01   0.273E-03 -.125E-03 0.725E-04
   0.571E-01 0.109E+03 0.655E+01   -.567E-01 -.109E+03 -.704E+01   0.249E-02 0.321E+00 0.513E+00   0.386E-04 -.885E-04 -.226E-03
   0.128E+00 -.100E+03 0.383E+01   -.107E+00 0.101E+03 -.332E+01   -.273E-01 -.315E+00 -.531E+00   0.196E-04 0.915E-03 0.191E-03
   0.415E+00 0.106E+03 0.179E+01   -.376E+00 -.107E+03 -.127E+01   -.352E-01 0.326E+00 -.522E+00   0.107E-04 -.324E-03 -.476E-04
   0.431E+00 -.103E+03 0.493E+01   -.396E+00 0.103E+03 -.547E+01   -.339E-01 -.342E+00 0.548E+00   0.294E-04 0.105E-02 0.628E-04
   -.112E-01 -.586E+02 0.358E+01   0.851E-02 0.585E+02 -.352E+01   0.653E-02 0.828E-01 -.232E-01   0.230E-04 0.298E-03 0.998E-04
   0.101E+00 0.715E+02 0.193E+01   -.955E-01 -.714E+02 -.201E+01   0.386E-02 -.868E-01 0.337E-01   0.922E-05 -.137E-03 -.911E-04
   0.146E-01 -.571E+02 0.342E+01   -.314E-01 0.570E+02 -.347E+01   0.131E-01 0.801E-01 0.885E-02   -.630E-04 0.220E-03 0.452E-04
   0.417E-01 0.720E+02 0.101E+01   -.643E-01 -.719E+02 -.961E+00   0.242E-01 -.708E-01 -.112E-01   -.809E-04 -.140E-03 -.142E-03
   -.798E-02 0.276E+02 -.792E+00   0.852E-02 -.275E+02 0.762E+00   0.300E-02 -.539E-01 0.654E-01   0.210E-05 0.749E-04 0.265E-06
   -.148E-01 -.141E+02 0.244E+00   0.139E-01 0.141E+02 -.216E+00   0.116E-02 0.625E-01 -.597E-01   0.132E-04 0.188E-03 -.231E-06
   -.340E-02 0.277E+02 -.141E+01   -.236E-02 -.276E+02 0.145E+01   0.688E-02 -.584E-01 -.659E-01   -.136E-04 0.567E-04 0.794E-04
   0.130E-01 -.144E+02 0.120E+01   -.119E-01 0.143E+02 -.123E+01   0.698E-03 0.581E-01 0.725E-01   -.186E-04 0.100E-03 -.301E-04
   0.538E+00 -.131E+03 -.573E+02   -.516E+00 0.130E+03 0.586E+02   -.146E-01 0.138E+01 -.135E+01   0.111E-03 0.388E-05 -.454E-04
   0.199E+01 0.149E+03 0.518E+02   -.200E+01 -.148E+03 -.532E+02   -.424E-02 -.137E+01 0.132E+01   0.238E-03 -.305E-03 0.392E-04
   0.152E+01 -.140E+03 0.390E+02   -.154E+01 0.138E+03 -.403E+02   0.223E-02 0.137E+01 0.131E+01   -.267E-04 -.818E-05 -.221E-04
   0.222E+01 0.152E+03 -.465E+02   -.222E+01 -.150E+03 0.479E+02   -.283E-02 -.142E+01 -.136E+01   0.463E-04 -.111E-02 -.510E-03
   0.231E+00 0.105E+03 0.169E-01   -.200E+00 -.105E+03 -.533E+00   -.279E-01 0.311E+00 0.528E+00   0.307E-04 -.309E-03 -.433E-04
   -.116E+00 -.891E+02 -.118E+01   0.136E+00 0.894E+02 0.171E+01   -.311E-01 -.299E+00 -.548E+00   0.551E-04 0.204E-03 0.199E-03
   0.307E+00 0.106E+03 -.589E+01   -.277E+00 -.107E+03 0.640E+01   -.275E-01 0.333E+00 -.518E+00   0.176E-04 -.442E-03 0.144E-03
   0.384E+00 -.908E+02 0.645E+01   -.341E+00 0.911E+02 -.696E+01   -.408E-01 -.324E+00 0.515E+00   0.563E-04 0.426E-03 -.665E-04
   -.367E-01 -.552E+02 -.157E+01   0.344E-01 0.551E+02 0.161E+01   0.419E-02 0.549E-01 0.495E-02   0.863E-05 0.306E-03 -.586E-04
   -.211E-01 0.689E+02 0.202E+00   -.818E-03 -.689E+02 -.256E+00   0.230E-01 -.704E-01 0.214E-01   0.254E-04 -.103E-03 -.160E-04
   -.281E-01 -.564E+02 -.280E+01   0.139E-01 0.563E+02 0.277E+01   0.133E-01 0.468E-01 -.973E-02   -.771E-06 0.266E-03 -.139E-03
   0.108E+00 0.693E+02 0.124E+01   -.108E+00 -.692E+02 -.119E+01   0.207E-02 -.808E-01 -.156E-01   -.604E-04 0.479E-04 -.165E-04
   -.486E-02 0.279E+02 -.100E+01   0.826E-03 -.278E+02 0.968E+00   0.483E-02 -.584E-01 0.770E-01   -.173E-05 -.140E-03 0.200E-04
   -.109E-01 -.157E+02 -.188E+01   0.102E-01 0.157E+02 0.192E+01   0.200E-02 0.582E-01 -.720E-01   -.730E-05 -.182E-04 0.177E-04
   0.101E-01 0.279E+02 -.849E-01   -.854E-02 -.278E+02 0.117E+00   0.322E-02 -.503E-01 -.729E-01   -.267E-04 -.138E-03 -.400E-05
   -.436E-02 -.151E+02 -.212E+01   0.282E-02 0.151E+02 0.208E+01   0.315E-02 0.548E-01 0.762E-01   -.989E-05 0.388E-04 -.269E-04
   0.215E+01 -.159E+03 -.605E+02   -.214E+01 0.158E+03 0.618E+02   -.188E-02 0.136E+01 -.130E+01   -.706E-04 0.107E-03 0.381E-03
   0.219E+01 0.163E+03 0.433E+02   -.218E+01 -.161E+03 -.446E+02   -.137E-01 -.135E+01 0.132E+01   -.785E-04 0.743E-03 -.639E-03
   0.262E+01 -.162E+03 0.505E+02   -.261E+01 0.161E+03 -.518E+02   -.354E-01 0.138E+01 0.129E+01   -.114E-04 0.881E-03 0.813E-03
   0.245E+01 0.159E+03 -.605E+02   -.244E+01 -.157E+03 0.619E+02   -.219E-01 -.139E+01 -.133E+01   0.378E-04 -.328E-03 -.509E-03
   0.196E+00 0.112E+03 -.195E+00   -.173E+00 -.112E+03 -.320E+00   -.276E-01 0.314E+00 0.507E+00   0.398E-04 0.746E-04 -.985E-04
   0.110E+00 -.992E+02 -.872E+01   -.892E-01 0.995E+02 0.926E+01   -.200E-01 -.295E+00 -.529E+00   -.581E-04 0.500E-03 0.790E-04
   0.355E+00 0.112E+03 -.220E+01   -.324E+00 -.113E+03 0.271E+01   -.302E-01 0.318E+00 -.514E+00   0.467E-04 0.723E-04 0.905E-05
   0.198E+00 -.958E+02 -.526E+01   -.168E+00 0.961E+02 0.471E+01   -.211E-01 -.306E+00 0.549E+00   0.151E-04 0.424E-03 -.171E-03
   -.290E-01 -.608E+02 -.235E+01   0.185E-01 0.607E+02 0.238E+01   0.108E-01 0.458E-01 0.240E-01   -.202E-04 0.197E-03 -.421E-04
   0.546E-01 0.715E+02 -.205E+01   -.538E-01 -.714E+02 0.201E+01   0.561E-02 -.864E-01 0.158E-01   0.173E-04 -.998E-04 0.169E-03
   0.340E-01 -.615E+02 -.295E+00   -.406E-01 0.614E+02 0.252E+00   0.475E-02 0.775E-01 -.376E-02   0.580E-05 0.185E-03 -.673E-04
   0.172E-01 0.707E+02 -.243E+01   -.292E-01 -.706E+02 0.249E+01   0.135E-01 -.973E-01 -.107E-01   -.168E-04 -.111E-03 0.177E-03
   0.802E-02 0.276E+02 0.169E+01   -.842E-02 -.276E+02 -.173E+01   0.287E-02 -.445E-01 0.672E-01   -.219E-04 0.459E-04 -.155E-04
   0.943E-02 -.160E+02 0.173E+01   -.101E-01 0.160E+02 -.170E+01   0.147E-02 0.596E-01 -.669E-01   0.470E-06 -.792E-04 -.118E-04
   -.206E-01 0.276E+02 0.159E+01   0.177E-01 -.275E+02 -.156E+01   0.390E-02 -.548E-01 -.712E-01   0.348E-04 0.461E-04 -.142E-04
   -.126E-01 -.164E+02 0.835E+00   0.117E-01 0.163E+02 -.868E+00   0.153E-02 0.601E-01 0.666E-01   0.319E-04 -.731E-04 -.287E-04
   0.345E+01 -.148E+03 -.365E+02   -.343E+01 0.147E+03 0.377E+02   -.204E-01 0.139E+01 -.126E+01   -.189E-03 0.321E-03 -.281E-03
   0.248E+01 0.163E+03 0.591E+02   -.248E+01 -.162E+03 -.604E+02   -.218E-01 -.137E+01 0.127E+01   -.194E-03 -.111E-02 0.581E-03
   0.280E+01 -.138E+03 0.657E+02   -.278E+01 0.137E+03 -.671E+02   -.337E-01 0.138E+01 0.134E+01   -.399E-03 -.121E-02 -.147E-02
   0.277E+01 0.166E+03 -.471E+02   -.274E+01 -.165E+03 0.484E+02   -.364E-01 -.137E+01 -.131E+01   -.177E-03 -.268E-03 -.128E-03
   0.237E+00 0.108E+03 0.635E+01   -.215E+00 -.109E+03 -.686E+01   -.243E-01 0.298E+00 0.512E+00   -.751E-04 -.246E-03 0.341E-04
   0.449E+00 -.100E+03 0.387E+01   -.418E+00 0.100E+03 -.334E+01   -.398E-01 -.332E+00 -.527E+00   0.590E-05 0.112E-02 0.586E-04
   -.274E-01 0.106E+03 0.175E+01   0.287E-01 -.107E+03 -.125E+01   -.224E-01 0.327E+00 -.490E+00   0.112E-04 -.170E-03 -.746E-05
   0.942E-01 -.102E+03 0.498E+01   -.835E-01 0.103E+03 -.551E+01   -.156E-01 -.340E+00 0.536E+00   -.395E-04 0.902E-03 0.461E-04
   0.670E-01 -.586E+02 0.348E+01   -.744E-01 0.586E+02 -.344E+01   0.738E-02 0.816E-01 -.317E-02   0.190E-04 0.207E-03 0.218E-03
   0.115E+00 0.714E+02 0.216E+01   -.109E+00 -.713E+02 -.219E+01   0.396E-02 -.581E-01 -.712E-02   -.238E-04 0.430E-04 -.217E-03
   0.611E-02 -.570E+02 0.345E+01   -.108E-01 0.569E+02 -.350E+01   0.838E-02 0.831E-01 0.731E-02   0.581E-04 0.298E-03 0.808E-04
   0.307E-02 0.721E+02 0.104E+01   -.164E-01 -.720E+02 -.983E+00   0.162E-01 -.940E-01 -.233E-01   0.684E-04 -.509E-04 -.135E-03
   0.941E-02 0.276E+02 -.794E+00   -.101E-01 -.275E+02 0.763E+00   0.412E-02 -.641E-01 0.626E-01   -.196E-05 0.116E-03 0.267E-04
   0.132E-01 -.141E+02 0.242E+00   -.153E-01 0.141E+02 -.208E+00   0.262E-02 0.569E-01 -.630E-01   -.743E-05 0.174E-03 -.453E-05
   -.155E-02 0.277E+02 -.141E+01   0.986E-03 -.276E+02 0.145E+01   0.254E-02 -.596E-01 -.645E-01   0.128E-04 0.499E-04 0.898E-04
   -.118E-01 -.143E+02 0.120E+01   0.107E-01 0.143E+02 -.124E+01   0.180E-02 0.608E-01 0.694E-01   0.224E-04 0.135E-03 -.402E-05
   0.463E+01 -.134E+03 -.580E+02   -.462E+01 0.132E+03 0.593E+02   0.260E-03 0.140E+01 -.128E+01   -.127E-03 0.162E-03 -.112E-03
   0.287E+01 0.150E+03 0.519E+02   -.287E+01 -.149E+03 -.532E+02   -.151E-01 -.137E+01 0.130E+01   -.237E-03 -.613E-03 0.180E-03
   0.371E+01 -.136E+03 0.379E+02   -.368E+01 0.134E+03 -.393E+02   -.394E-01 0.138E+01 0.132E+01   -.179E-04 0.235E-03 0.259E-03
   0.263E+01 0.150E+03 -.462E+02   -.259E+01 -.149E+03 0.475E+02   -.285E-01 -.137E+01 -.131E+01   -.506E-04 -.717E-04 0.185E-03
   0.459E+00 0.105E+03 0.661E-01   -.419E+00 -.105E+03 -.581E+00   -.403E-01 0.299E+00 0.508E+00   -.165E-04 -.386E-03 0.115E-03
   0.637E+00 -.891E+02 -.124E+01   -.615E+00 0.894E+02 0.178E+01   -.229E-01 -.303E+00 -.547E+00   -.122E-04 0.317E-03 0.671E-04
   0.287E+00 0.106E+03 -.592E+01   -.269E+00 -.106E+03 0.643E+01   -.158E-01 0.313E+00 -.506E+00   -.354E-04 -.332E-03 0.893E-04
   0.201E+00 -.901E+02 0.652E+01   -.187E+00 0.904E+02 -.703E+01   -.165E-01 -.309E+00 0.507E+00   -.821E-04 0.182E-03 -.120E-03
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.386E+00 -.120E+01   -.384E-12 0.168E-11 -.554E-12   -.465E+03 0.529E+00 0.131E+01   -.144E-01 -.107E-01 -.497E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002273     -0.005202      0.037311
      0.00000     12.39458      3.05075         0.000945      0.016423     -0.038244
      1.93346     10.46111      5.78509         0.002011     -0.013560     -0.037326
      1.93346     12.39458      1.68358         0.000392      0.016732      0.033132
      0.03494     18.25050      4.41285         0.001045     -0.003250      0.010218
      0.03788      4.60106      3.05194        -0.000091     -0.004663     -0.001356
      1.97052     18.24878      5.79691        -0.016045     -0.018629      0.006502
      1.97580      4.60573      1.67427        -0.001616      0.018472      0.015834
      0.01327      6.57996      4.39797         0.003053      0.025737      0.019822
      0.00439     16.27188      3.06773        -0.006398     -0.020935     -0.015454
      1.94418      6.58658      5.79677         0.004259     -0.003262     -0.001968
      1.93538     16.26841      1.67022         0.001308     -0.014308      0.008925
      0.00000     14.32804      4.41792         0.004005     -0.004331      0.037113
      0.00000      8.52765      3.05075         0.009903      0.004525     -0.040673
      1.93346     14.32804      5.78509        -0.003703     -0.014254     -0.037084
      1.93346      8.52765      1.68358         0.001665      0.022520      0.038617
      0.00000     10.46111      9.88659         0.003699     -0.015543      0.034416
      0.00000     12.39458      8.51942         0.000432      0.014895     -0.032615
      1.93346     10.46111     11.25376         0.001251     -0.017292     -0.030249
      1.93346     12.39458      7.15225         0.001983      0.017709      0.034086
      0.03069     18.24762      9.88082         0.007908      0.003746      0.015349
      0.04208      4.60593      8.52779        -0.011555      0.005532     -0.020937
      1.96829     18.24475     11.26366        -0.017974     -0.005747     -0.021463
      1.97508      4.60621      7.14047         0.004059      0.018032      0.002891
      0.00398      6.58509      9.87078         0.002596      0.004947      0.011225
      0.00301     16.26928      8.53640        -0.010726      0.006380     -0.020992
      1.93682      6.58564     11.26619         0.002970      0.006388     -0.003992
      1.93503     16.26856      7.14069         0.002596     -0.010439     -0.002848
      0.00000     14.32804      9.88659         0.001984     -0.024463      0.048027
      0.00000      8.52765      8.51942         0.001287      0.017562     -0.033764
      1.93346     14.32804     11.25376        -0.000757     -0.032757     -0.039424
      1.93346      8.52765      7.15225         0.001856      0.019925      0.031486
      0.00000     10.46111     15.35526         0.000943     -0.015215      0.041165
      0.00000     12.39458     13.98809         0.001405      0.017034     -0.034909
      1.93346     10.46111      0.31642         0.004932     -0.006456     -0.041486
      1.93346     12.39458     12.62092         0.001750      0.013341      0.039509
      0.03249     18.24572     15.34431         0.005107     -0.026406      0.015942
      0.03984      4.60549     13.99650        -0.003448      0.008448     -0.008682
      1.96791     18.24533      0.32578        -0.020450     -0.016959     -0.027600
      1.97411      4.60570     12.60877        -0.010779      0.000951      0.015310
      0.00801      6.58503     15.34259        -0.004501      0.001692     -0.009369
      0.00087     16.26584     14.00059         0.000487      0.009720      0.012271
      1.94042      6.58616      0.33092         0.001049     -0.003095     -0.000036
      1.93389     16.26635     12.60785         0.008516      0.004502      0.003571
      0.00000     14.32804     15.35526         0.000368     -0.032532      0.051779
      0.00000      8.52765     13.98809         0.006595      0.010374     -0.032268
      1.93346     14.32804      0.31642        -0.001707     -0.014116     -0.047566
      1.93346      8.52765     12.62092         0.001603      0.005399      0.042691
      3.86693     10.46111      4.41792         0.002596     -0.001313      0.029771
      3.86693     12.39458      3.05075         0.000975      0.014677     -0.031560
      5.80039     10.46111      5.78509         0.001212     -0.013343     -0.038121
      5.80039     12.39458      1.68358         0.000815      0.016078      0.032714
      3.90225     18.24476      4.40524        -0.005145      0.007929      0.022268
      3.90800      4.60868      3.06730        -0.013851      0.002734     -0.038782
      5.83357     18.24867      5.79735        -0.006156      0.006226      0.005722
      5.83537      4.60554      1.66894         0.003057     -0.001173      0.024579
      3.88102      6.59051      4.40792        -0.002316     -0.016821     -0.005820
      3.87003     16.26728      3.06195        -0.008209     -0.016703      0.003743
      5.81744      6.58674      5.79574        -0.020974     -0.000955      0.006821
      5.80526     16.26702      1.67255        -0.004812     -0.006708      0.004082
      3.86693     14.32804      4.41792         0.000205     -0.007722      0.032919
      3.86693      8.52765      3.05075         0.010033      0.029603     -0.041011
      5.80039     14.32804      5.78509         0.003876     -0.011679     -0.039762
      5.80039      8.52765      1.68358         0.003046      0.012382      0.030715
      3.86693     10.46111      9.88659         0.003614     -0.013547      0.030979
      3.86693     12.39458      8.51942         0.000664      0.012961     -0.029452
      5.80039     10.46111     11.25376         0.002145     -0.016329     -0.029857
      5.80039     12.39458      7.15225         0.000869      0.017210      0.034838
      3.89930     18.24444      9.87193         0.010887     -0.003358      0.033021
      3.91059      4.60647      8.52797        -0.021605      0.001325     -0.013312
      5.82998     18.24502     11.26692        -0.007377     -0.000250     -0.020691
      5.84331      4.60528      7.13757         0.008691     -0.008113      0.009389
      3.87069      6.58618      9.87240        -0.000181     -0.003957     -0.006644
      3.86929     16.26431      8.53223        -0.001188      0.016766     -0.011410
      5.80436      6.58728     11.26498         0.001813     -0.010399      0.003234
      5.80379     16.26821      7.14114        -0.002765     -0.006072     -0.000209
      3.86693     14.32804      9.88659         0.000864     -0.038470      0.050011
      3.86693      8.52765      8.51942        -0.000567      0.008745     -0.035139
      5.80039     14.32804     11.25376        -0.001867     -0.027897     -0.038426
      5.80039      8.52765      7.15225         0.019207      0.015074      0.031842
      3.86693     10.46111     15.35526         0.001436     -0.014237      0.040769
      3.86693     12.39458     13.98809         0.001689      0.016234     -0.034177
      5.80039     10.46111      0.31642         0.002927     -0.006229     -0.041076
      5.80039     12.39458     12.62092         0.000943      0.012974      0.039633
      3.90196     18.24529     15.34581         0.000219     -0.017989      0.007171
      3.90611      4.60553     13.99852         0.002909      0.017271     -0.017418
      5.83538     18.24489      0.33032        -0.004765      0.010113     -0.030531
      5.83955      4.60646     12.60796        -0.002112      0.003746      0.022116
      3.87267      6.58585     15.34294         0.002728      0.002033     -0.015161
      3.86721     16.26661     14.00105        -0.005194     -0.001770      0.017607
      5.80675      6.58650      0.32734        -0.001815      0.005762      0.012876
      5.80011     16.26529     12.61045         0.007665      0.014059     -0.014382
      3.86693     14.32804     15.35526        -0.002565     -0.025044      0.052833
      3.86693      8.52765     13.98809         0.002658      0.011288     -0.035728
      5.80039     14.32804      0.31642         0.005936     -0.011987     -0.047233
      5.80039      8.52765     12.62092         0.003025      0.008029      0.045660
      7.44662     24.90889      8.58390         0.022786     -0.042059      0.018342
      0.12143      3.28935      4.11965         0.012833      0.007843     -0.000103
      2.05774      3.30006      0.59931        -0.004491      0.000065     -0.012237
      0.12279      3.30258      9.60488        -0.018753     -0.008056      0.022637
      2.05185      3.30439      6.05965         0.002470     -0.000144      0.004988
      0.11812      3.30189     15.07408         0.007244      0.003654      0.005310
      2.05568      3.30300     11.53039         0.004753      0.000822      0.009025
      3.98380      3.30468      4.14400        -0.001066      0.014390     -0.000342
      5.91574      3.29948      0.59521         0.016206      0.004161      0.004969
      3.98653      3.30394      9.60684         0.007831      0.006183     -0.003410
      5.92118      3.29983      6.06210         0.012625      0.021364      0.013509
      3.98404      3.30278     15.07672        -0.004456     -0.001304      0.003312
      5.91959      3.30234     11.53154         0.019212      0.006421      0.005577
      0.11615     19.55599      3.33890         0.006241      0.011361     -0.018644
      2.05254     19.55113      6.87621        -0.000064      0.003815     -0.002947
      0.11200     19.55678      8.80892         0.005388     -0.014212      0.004759
      2.04953     19.54759     12.34179        -0.002403     -0.004529      0.008960
      0.11305     19.54609     14.26429        -0.009143      0.016585     -0.016643
      2.04696     19.54711      1.40403         0.002865      0.020795      0.016939
      3.97851     19.54672      3.32624        -0.007641     -0.001456     -0.018044
      5.91024     19.55529      6.87205         0.009735     -0.004157     -0.003977
      3.98113     19.54735      8.79413        -0.016165     -0.009211     -0.005258
      5.91011     19.55202     12.34101         0.005131     -0.004473     -0.001696
      3.98088     19.54619     14.26571        -0.008724      0.011444     -0.013217
      5.91428     19.54952      1.40557         0.005999      0.001826      0.008012
      7.09604      3.20335      4.76453        -0.019370      0.014786      0.032352
      1.29670      3.22128     -0.04662        -0.000726     -0.001090     -0.015581
      7.09761      3.22497     10.25489         0.010499      0.006938     -0.008543
      1.29298      3.22355      5.41158        -0.007105      0.005324     -0.009272
      7.09284      3.22473     15.72285         0.000819      0.002756      0.006370
      1.29691      3.22590     10.88091        -0.003965      0.000013     -0.011484
      3.22440      3.23534      4.79558         0.010674     -0.013473     -0.000951
      5.16005      3.22199     -0.05756        -0.018302      0.004181     -0.011998
      3.22826      3.23170     10.25851         0.003289     -0.004278     -0.002300
      5.16115      3.22427      5.41410        -0.011562      0.001681     -0.016147
      3.22728      3.22897     15.73029         0.007055      0.000430     -0.009105
      5.16130      3.22566     10.88161        -0.009598      0.000890     -0.016301
      7.09193     19.63750      2.69006        -0.006829     -0.014217     -0.009017
      1.29385     19.63467      7.52417        -0.009104     -0.005337      0.002907
      7.08933     19.63246      8.15821        -0.014299      0.000435     -0.021686
      1.28989     19.62195     12.99116         0.004229      0.005023      0.003359
      7.08750     19.62450     13.61500         0.006346     -0.004648     -0.001103
      1.28935     19.62605      2.05449        -0.002003     -0.003080      0.004359
      3.22158     19.61621      2.67173         0.012991      0.008111      0.015154
      5.15265     19.62990      7.52437         0.006856     -0.012285     -0.000601
      3.22380     19.62111      8.13996         0.011298      0.005141      0.017418
      5.15401     19.62690     12.99480        -0.000873     -0.004622     -0.001549
      3.22341     19.62098     13.61279         0.006246     -0.004491      0.011349
      5.15644     19.62433      2.05704        -0.001645     -0.001792      0.001262
      6.96769     26.97558     10.44623        -0.018697     -0.031094      0.001758
      5.40506     26.30729     10.99088        -0.015635     -0.031711     -0.011395
      6.87727     26.04520     11.96323        -0.006065     -0.008245     -0.002569
      6.71036     23.62374     11.88123        -0.006597      0.002307     -0.004851
      5.22502     23.62064     10.89310        -0.007813      0.030626     -0.008380
      6.69224     22.79129     10.30629        -0.006556      0.016027     -0.007935
      6.60552     27.12916      7.05330        -0.009855     -0.012757      0.005328
      6.18610     26.33228      5.51416         0.003865     -0.009283      0.022459
      4.95621     26.49552      6.79536        -0.007856     -0.014796      0.005960
      4.77330     23.81603      6.68868        -0.002238      0.015222      0.003900
      6.01833     23.91580      5.41555         0.005713      0.007351      0.021356
      6.31994     22.94580      6.88009        -0.002312      0.006220      0.008521
      0.57371     26.12856      8.54660         0.014524      0.004993     -0.001597
      0.40255     23.58892      8.44930        -0.000406      0.015437      0.003000
      6.80516     24.89167     10.19404        -0.012174     -0.007813      0.023968
      6.47616     25.02925      7.15454        -0.008597      0.017814     -0.087116
      6.49278     26.10568     10.92709         0.035818      0.060445     -0.027590
      6.33038     23.68181     10.84319         0.029088     -0.036913     -0.033762
      6.03135     26.30117      6.61013         0.003518      0.010613      0.032054
      5.86569     23.87811      6.51153        -0.010788     -0.010691      0.031885
 -----------------------------------------------------------------------------------
    total drift:                               -0.024614      0.132039      0.113428


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7987651480 eV

  energy  without entropy=     -902.8882150382  energy(sigma->0) =     -902.82858178
 
 d Force = 0.2959850E-03[-0.826E-05, 0.600E-03]  d Energy = 0.2857827E-03 0.102E-04
 d Force =-0.3028172E+01[-0.302E+01,-0.303E+01]  d Ewald  =-0.3028171E+01-0.893E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  155(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.5555589E-03  (-0.3432836E-01)
 number of electron     595.9999754 magnetization 
 augmentation part       -4.7255861 magnetization 

  free energy =  -0.902799317466E+03  energy without entropy=  -0.902887856129E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  155(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.5642109E-03  (-0.6739166E-03)
 number of electron     595.9999754 magnetization 
 augmentation part       -4.7250023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8937
  0.8937

  free energy =  -0.902799881677E+03  energy without entropy=  -0.902891380978E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  155(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.4416557E-05  (-0.4195105E-04)
 number of electron     595.9999754 magnetization 
 augmentation part       -4.7279256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8780
  1.3263  0.4298

  free energy =  -0.902799886094E+03  energy without entropy=  -0.902885960562E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  155(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.9728138E-04  (-0.1865174E-04)
 number of electron     595.9999754 magnetization 
 augmentation part       -4.7249718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2196
  2.3420  0.9835  0.3333

  free energy =  -0.902799788812E+03  energy without entropy=  -0.902890523175E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  155(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.9974836E-05  (-0.1137633E-04)
 number of electron     595.9999754 magnetization 
 augmentation part       -4.7249737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1615
  2.2862  1.0135  1.0135  0.3327

  free energy =  -0.902799778838E+03  energy without entropy=  -0.902889180676E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  155(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.5204638E-06  (-0.2474170E-05)
 number of electron     595.9999754 magnetization 
 augmentation part       -4.7249737 magnetization 

  free energy =  -0.902799779358E+03  energy without entropy=  -0.902889194465E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6439       2 -87.6429       3 -87.6412       4 -87.6415       5 -88.0215
       6 -88.0186       7 -88.0226       8 -88.0168       9 -87.6299      10 -87.6295
      11 -87.6266      12 -87.6265      13 -87.6505      14 -87.6532      15 -87.6494
      16 -87.6514      17 -87.6419      18 -87.6429      19 -87.6413      20 -87.6412
      21 -88.0144      22 -88.0204      23 -88.0137      24 -88.0223      25 -87.6270
      26 -87.6263      27 -87.6267      28 -87.6252      29 -87.6520      30 -87.6495
      31 -87.6499      32 -87.6506      33 -87.6413      34 -87.6412      35 -87.6416
      36 -87.6413      37 -88.0190      38 -88.0176      39 -88.0194      40 -88.0190
      41 -87.6272      42 -87.6250      43 -87.6260      44 -87.6249      45 -87.6490
      46 -87.6507      47 -87.6505      48 -87.6509      49 -87.6413      50 -87.6412
      51 -87.6418      52 -87.6414      53 -88.0192      54 -88.0184      55 -88.0205
      56 -88.0194      57 -87.6244      58 -87.6259      59 -87.6261      60 -87.6265
      61 -87.6504      62 -87.6509      63 -87.6508      64 -87.6520      65 -87.6426
      66 -87.6417      67 -87.6417      68 -87.6420      69 -88.0158      70 -88.0202
      71 -88.0170      72 -88.0179      73 -87.6258      74 -87.6224      75 -87.6264
      76 -87.6268      77 -87.6502      78 -87.6520      79 -87.6512      80 -87.6516
      81 -87.6413      82 -87.6417      83 -87.6413      84 -87.6415      85 -88.0186
      86 -88.0196      87 -88.0180      88 -88.0191      89 -87.6256      90 -87.6238
      91 -87.6275      92 -87.6259      93 -87.6499      94 -87.6508      95 -87.6515
      96 -87.6517      97 -86.2325      98 -74.8279      99 -74.8306     100 -74.8252
     101 -74.8346     102 -74.8117     103 -74.8239     104 -74.8094     105 -74.8153
     106 -74.8131     107 -74.8046     108 -74.8151     109 -74.8201     110 -74.8228
     111 -74.8327     112 -74.8170     113 -74.8141     114 -74.8188     115 -74.8289
     116 -74.8117     117 -74.8099     118 -74.8073     119 -74.8145     120 -74.8142
     121 -74.8087     122 -38.2435     123 -38.2287     124 -38.2124     125 -38.2327
     126 -38.2086     127 -38.2141     128 -38.1826     129 -38.2028     130 -38.1952
     131 -38.1982     132 -38.1977     133 -38.2091     134 -38.2247     135 -38.2318
     136 -38.2262     137 -38.2047     138 -38.2073     139 -38.2240     140 -38.1917
     141 -38.1941     142 -38.1794     143 -38.1988     144 -38.1948     145 -38.1994
     146 -34.9861     147 -34.7063     148 -34.7819     149 -34.7765     150 -34.6942
     151 -34.9689     152 -34.9854     153 -34.7704     154 -34.6924     155 -34.6815
     156 -34.7610     157 -34.9734     158 -33.4757     159 -33.4750     160 -66.0487
     161 -66.0480     162 -52.1242     163 -52.1150     164 -52.1183     165 -52.1128
 
 
 
 E-fermi :   2.2591     XC(G=0):  -6.8070     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4971      2.00000
      2     -19.4956      2.00000
      3     -19.4685      2.00000
      4     -19.4669      2.00000
      5     -19.4656      2.00000
      6     -19.4644      2.00000
      7     -19.0171      2.00000
      8     -19.0149      2.00000
      9     -19.0132      2.00000
     10     -19.0131      2.00000
     11     -19.0118      2.00000
     12     -19.0114      2.00000
     13     -19.0109      2.00000
     14     -19.0104      2.00000
     15     -19.0086      2.00000
     16     -19.0067      2.00000
     17     -19.0043      2.00000
     18     -19.0036      2.00000
     19     -18.6049      2.00000
     20     -18.6036      2.00000
     21     -18.6021      2.00000
     22     -18.5983      2.00000
     23     -18.5635      2.00000
     24     -18.5592      2.00000
     25     -15.4407      2.00000
     26     -15.2052      2.00000
     27     -10.5361      2.00000
     28     -10.4770      2.00000
     29     -10.2362      2.00000
     30      -9.9019      2.00000
     31      -9.7669      2.00000
     32      -9.7660      2.00000
     33      -9.4528      2.00000
     34      -9.4515      2.00000
     35      -9.4383      2.00000
     36      -9.0335      2.00000
     37      -9.0332      2.00000
     38      -8.9231      2.00000
     39      -8.7615      2.00000
     40      -8.6145      2.00000
     41      -8.6135      2.00000
     42      -8.3965      2.00000
     43      -8.3959      2.00000
     44      -8.3507      2.00000
     45      -8.2819      2.00000
     46      -8.2796      2.00000
     47      -8.2591      2.00000
     48      -8.2588      2.00000
     49      -8.1268      2.00000
     50      -8.1199      2.00000
     51      -8.1188      2.00000
     52      -8.1185      2.00000
     53      -8.1182      2.00000
     54      -8.1074      2.00000
     55      -8.1068      2.00000
     56      -8.0388      2.00000
     57      -8.0379      2.00000
     58      -8.0227      2.00000
     59      -8.0202      2.00000
     60      -8.0194      2.00000
     61      -8.0182      2.00000
     62      -8.0177      2.00000
     63      -8.0172      2.00000
     64      -7.8112      2.00000
     65      -7.8096      2.00000
     66      -7.8089      2.00000
     67      -7.8082      2.00000
     68      -7.7854      2.00000
     69      -7.7832      2.00000
     70      -7.6809      2.00000
     71      -7.4308      2.00000
     72      -7.4300      2.00000
     73      -7.3939      2.00000
     74      -7.3934      2.00000
     75      -7.3927      2.00000
     76      -7.3919      2.00000
     77      -7.1968      2.00000
     78      -7.1916      2.00000
     79      -7.1869      2.00000
     80      -7.1817      2.00000
     81      -6.9932      2.00000
     82      -6.9916      2.00000
     83      -6.9738      2.00000
     84      -6.8775      2.00000
     85      -6.8764      2.00000
     86      -6.7747      2.00000
     87      -6.7740      2.00000
     88      -6.7734      2.00000
     89      -6.7719      2.00000
     90      -6.4454      2.00000
     91      -6.1816      2.00000
     92      -6.1801      2.00000
     93      -6.1514      2.00000
     94      -6.1484      2.00000
     95      -6.1247      2.00000
     96      -6.0887      2.00000
     97      -6.0855      2.00000
     98      -6.0565      2.00000
     99      -6.0458      2.00000
    100      -6.0453      2.00000
    101      -6.0447      2.00000
    102      -6.0441      2.00000
    103      -5.6801      2.00000
    104      -5.4705      2.00000
    105      -5.4686      2.00000
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    304       3.0207     -0.00000
    305       3.3149     -0.00000
    306       3.3167     -0.00000
    307       3.3257     -0.00000
    308       3.3261     -0.00000
    309       3.3266     -0.00000
    310       3.3273     -0.00000
    311       3.4236     -0.00000
    312       3.4243     -0.00000
    313       3.4247     -0.00000
    314       3.4263     -0.00000
    315       3.6449     -0.00000
    316       3.6458     -0.00000
    317       3.6664     -0.00000
    318       3.6677     -0.00000
    319       3.6680     -0.00000
    320       3.6691     -0.00000
    321       3.6951     -0.00000
    322       3.6975     -0.00000
    323       3.6992     -0.00000
    324       3.7002     -0.00000
    325       3.7826     -0.00000
    326       3.7833     -0.00000
    327       3.7844     -0.00000
    328       3.7866     -0.00000
    329       4.0707     -0.00000
    330       4.0713     -0.00000
    331       4.0715     -0.00000
    332       4.0730     -0.00000
    333       4.1177     -0.00000
    334       4.1186     -0.00000
    335       4.2118     -0.00000
    336       4.2140     -0.00000
    337       4.2265     -0.00000
    338       4.2267     -0.00000
    339       4.4021     -0.00000
    340       4.4028     -0.00000
    341       4.4033     -0.00000
    342       4.4047     -0.00000
    343       4.4973     -0.00000
    344       4.4984     -0.00000
    345       4.4993     -0.00000
    346       4.4997     -0.00000
    347       4.5011     -0.00000
    348       4.5019     -0.00000
    349       4.5522     -0.00000
    350       4.5531     -0.00000
    351       4.5535     -0.00000
    352       4.5549     -0.00000
    353       4.5920     -0.00000
    354       4.5951     -0.00000
    355       4.8289     -0.00000
    356       4.8309     -0.00000
    357       4.8320     -0.00000
    358       4.8328     -0.00000
    359       4.9599     -0.00000
    360       4.9621     -0.00000
    361       4.9995     -0.00000
    362       4.9998     -0.00000
    363       5.0002     -0.00000
    364       5.0004     -0.00000
    365       5.0037     -0.00000
    366       5.0053     -0.00000
    367       5.1300     -0.00000
    368       5.1324     -0.00000
    369       5.1340     -0.00000
    370       5.1349     -0.00000
    371       5.1501     -0.00000
    372       5.1536     -0.00000
    373       5.3184     -0.00000
    374       5.3226     -0.00000
    375       5.3642     -0.00000
    376       5.3656     -0.00000
    377       5.3660     -0.00000
    378       5.3661     -0.00000
    379       5.4204     -0.00000
    380       5.4222     -0.00000
    381       5.4230     -0.00000
    382       5.4237     -0.00000
    383       5.6557     -0.00000
    384       5.6563     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.415  36.862  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
 -0.000  -0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
 -0.000  -0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.001   0.002   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23608.47344-33597.13147 23881.49210    48.64639   -49.35032    97.51819
  Hartree 30461.70661-24444.69686 29668.48694    31.30309   -46.85042    70.75581
  E(xc)   -2173.60841 -2176.92779 -2170.72426     0.06331     0.02360     0.06413
  Local  -61491.82703 50535.71059-60890.70486   -77.60270    97.06785  -166.40723
  n-local  2965.29061  2971.70248  2980.98684     0.45743     0.03703     0.53495
  augment  -398.39531  -385.44406  -397.44995    -0.10072    -0.02517    -0.06827
  Kinetic  6760.21110  6812.06369  6614.46406    -2.53656    -1.02932    -2.40523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7979988    -22.3724155    -51.0981279      0.2302426     -0.1267440     -0.0076516
  in kB       -2.5717973     -9.9236513    -22.6654115      0.1021279     -0.0562194     -0.0033940
  external PRESSURE =     -11.7202867 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.239E-02 0.277E+02 0.170E+01   0.264E-02 -.276E+02 -.172E+01   0.182E-02 -.541E-01 0.577E-01   0.275E-04 -.628E-04 -.330E-04
   -.763E-02 -.160E+02 0.172E+01   0.725E-02 0.160E+02 -.170E+01   0.118E-02 0.566E-01 -.607E-01   0.127E-04 0.682E-04 -.209E-04
   0.218E-01 0.276E+02 0.159E+01   -.216E-01 -.275E+02 -.156E+01   0.164E-02 -.531E-01 -.738E-01   -.374E-04 0.400E-04 0.475E-04
   0.110E-01 -.164E+02 0.836E+00   -.119E-01 0.164E+02 -.869E+00   0.123E-02 0.585E-01 0.668E-01   -.167E-04 0.461E-05 -.500E-04
   0.153E+01 -.148E+03 -.357E+02   -.153E+01 0.147E+03 0.371E+02   -.255E-02 0.136E+01 -.134E+01   0.160E-03 -.897E-04 -.255E-03
   0.276E+01 0.163E+03 0.582E+02   -.272E+01 -.162E+03 -.596E+02   -.379E-01 -.134E+01 0.141E+01   0.434E-03 -.886E-04 0.507E-03
   0.228E+01 -.142E+03 0.652E+02   -.230E+01 0.141E+03 -.665E+02   0.283E-03 0.141E+01 0.136E+01   0.418E-03 0.300E-03 0.495E-03
   0.237E+01 0.166E+03 -.469E+02   -.243E+01 -.165E+03 0.483E+02   0.474E-01 -.137E+01 -.137E+01   0.394E-03 0.488E-03 0.517E-03
   0.807E-01 0.109E+03 0.654E+01   -.791E-01 -.109E+03 -.703E+01   -.797E-04 0.311E+00 0.518E+00   0.205E-03 0.943E-04 -.481E-04
   0.130E+00 -.100E+03 0.385E+01   -.110E+00 0.101E+03 -.333E+01   -.287E-01 -.314E+00 -.536E+00   0.110E-03 0.237E-03 0.172E-03
   0.420E+00 0.106E+03 0.178E+01   -.380E+00 -.107E+03 -.126E+01   -.354E-01 0.333E+00 -.522E+00   0.608E-05 -.427E-03 -.449E-04
   0.418E+00 -.103E+03 0.494E+01   -.384E+00 0.103E+03 -.548E+01   -.347E-01 -.345E+00 0.549E+00   -.905E-04 0.154E-03 0.179E-03
   -.606E-02 -.586E+02 0.357E+01   0.375E-02 0.585E+02 -.351E+01   0.638E-02 0.810E-01 -.214E-01   0.650E-04 0.202E-03 -.923E-05
   0.103E+00 0.715E+02 0.195E+01   -.969E-01 -.714E+02 -.202E+01   0.376E-02 -.809E-01 0.289E-01   0.414E-04 -.144E-03 0.723E-04
   0.164E-01 -.571E+02 0.341E+01   -.326E-01 0.570E+02 -.346E+01   0.128E-01 0.808E-01 0.973E-02   -.115E-04 0.234E-03 -.689E-05
   0.402E-01 0.720E+02 0.102E+01   -.622E-01 -.719E+02 -.966E+00   0.238E-01 -.694E-01 -.105E-01   -.674E-04 -.913E-04 -.512E-04
   -.742E-02 0.276E+02 -.797E+00   0.784E-02 -.275E+02 0.766E+00   0.301E-02 -.544E-01 0.654E-01   0.242E-04 0.525E-04 0.580E-04
   -.150E-01 -.141E+02 0.238E+00   0.142E-01 0.141E+02 -.210E+00   0.116E-02 0.625E-01 -.594E-01   0.196E-04 0.718E-04 0.271E-04
   -.385E-02 0.277E+02 -.141E+01   -.172E-02 -.276E+02 0.145E+01   0.667E-02 -.587E-01 -.656E-01   -.963E-05 0.596E-04 0.880E-04
   0.122E-01 -.144E+02 0.119E+01   -.111E-01 0.143E+02 -.123E+01   0.822E-03 0.581E-01 0.730E-01   -.103E-04 0.448E-04 -.276E-04
   0.550E+00 -.131E+03 -.573E+02   -.528E+00 0.130E+03 0.586E+02   -.186E-01 0.137E+01 -.135E+01   0.157E-03 0.417E-03 -.136E-03
   0.198E+01 0.149E+03 0.518E+02   -.199E+01 -.148E+03 -.531E+02   0.516E-03 -.138E+01 0.133E+01   -.163E-04 -.485E-03 0.786E-04
   0.150E+01 -.140E+03 0.389E+02   -.152E+01 0.138E+03 -.402E+02   0.774E-02 0.138E+01 0.132E+01   -.188E-03 0.289E-03 -.198E-03
   0.223E+01 0.152E+03 -.465E+02   -.223E+01 -.150E+03 0.479E+02   -.721E-02 -.142E+01 -.136E+01   0.125E-03 -.453E-03 -.438E-03
   0.235E+00 0.105E+03 0.590E-02   -.205E+00 -.105E+03 -.522E+00   -.284E-01 0.310E+00 0.533E+00   0.766E-04 -.145E-03 -.614E-04
   -.119E+00 -.891E+02 -.118E+01   0.140E+00 0.894E+02 0.171E+01   -.276E-01 -.300E+00 -.549E+00   0.246E-04 0.341E-03 -.828E-04
   0.304E+00 0.106E+03 -.588E+01   -.274E+00 -.107E+03 0.640E+01   -.278E-01 0.337E+00 -.522E+00   -.327E-04 -.181E-03 0.531E-04
   0.382E+00 -.908E+02 0.642E+01   -.340E+00 0.911E+02 -.694E+01   -.416E-01 -.331E+00 0.520E+00   0.527E-05 0.555E-03 -.283E-03
   -.380E-01 -.552E+02 -.158E+01   0.353E-01 0.551E+02 0.162E+01   0.447E-02 0.560E-01 0.493E-02   -.360E-04 0.215E-04 -.112E-03
   -.173E-01 0.689E+02 0.194E+00   -.376E-02 -.689E+02 -.248E+00   0.224E-01 -.688E-01 0.203E-01   0.500E-04 -.630E-04 0.745E-06
   -.236E-01 -.564E+02 -.281E+01   0.102E-01 0.563E+02 0.278E+01   0.128E-01 0.487E-01 -.863E-02   0.241E-04 -.110E-03 -.142E-03
   0.105E+00 0.693E+02 0.124E+01   -.105E+00 -.692E+02 -.119E+01   0.208E-02 -.825E-01 -.172E-01   -.186E-04 0.107E-04 0.546E-04
   -.503E-02 0.279E+02 -.996E+00   0.982E-03 -.278E+02 0.961E+00   0.481E-02 -.581E-01 0.767E-01   0.102E-06 -.618E-04 -.497E-04
   -.104E-01 -.157E+02 -.188E+01   0.970E-02 0.157E+02 0.191E+01   0.207E-02 0.586E-01 -.719E-01   0.182E-04 -.151E-03 0.183E-04
   0.948E-02 0.279E+02 -.794E-01   -.812E-02 -.278E+02 0.112E+00   0.329E-02 -.504E-01 -.731E-01   -.248E-04 -.174E-04 -.650E-04
   -.409E-02 -.151E+02 -.212E+01   0.236E-02 0.151E+02 0.208E+01   0.330E-02 0.553E-01 0.759E-01   -.179E-05 -.138E-03 0.367E-05
   0.212E+01 -.159E+03 -.605E+02   -.212E+01 0.158E+03 0.618E+02   -.420E-03 0.138E+01 -.131E+01   -.187E-03 -.826E-03 -.401E-04
   0.220E+01 0.163E+03 0.433E+02   -.218E+01 -.161E+03 -.446E+02   -.152E-01 -.136E+01 0.132E+01   -.803E-04 0.759E-03 -.457E-03
   0.260E+01 -.162E+03 0.505E+02   -.259E+01 0.161E+03 -.518E+02   -.305E-01 0.141E+01 0.131E+01   -.221E-03 -.729E-03 0.287E-03
   0.244E+01 0.159E+03 -.605E+02   -.243E+01 -.157E+03 0.619E+02   -.170E-01 -.140E+01 -.133E+01   -.879E-04 0.114E-03 -.338E-03
   0.201E+00 0.112E+03 -.211E+00   -.177E+00 -.112E+03 -.307E+00   -.276E-01 0.316E+00 0.514E+00   0.569E-04 0.169E-03 -.316E-03
   0.113E+00 -.992E+02 -.869E+01   -.918E-01 0.995E+02 0.923E+01   -.229E-01 -.303E+00 -.539E+00   0.126E-03 0.334E-03 0.286E-03
   0.364E+00 0.112E+03 -.217E+01   -.332E+00 -.113E+03 0.269E+01   -.297E-01 0.322E+00 -.521E+00   0.683E-04 0.502E-04 0.170E-03
   0.188E+00 -.958E+02 -.528E+01   -.160E+00 0.961E+02 0.473E+01   -.223E-01 -.312E+00 0.555E+00   0.114E-04 0.427E-03 -.148E-03
   -.247E-01 -.608E+02 -.233E+01   0.140E-01 0.607E+02 0.236E+01   0.109E-01 0.467E-01 0.226E-01   0.328E-04 -.320E-04 0.197E-03
   0.539E-01 0.715E+02 -.204E+01   -.533E-01 -.714E+02 0.199E+01   0.575E-02 -.851E-01 0.147E-01   0.191E-04 -.194E-04 0.738E-04
   0.359E-01 -.615E+02 -.288E+00   -.423E-01 0.614E+02 0.245E+00   0.486E-02 0.776E-01 -.364E-02   0.115E-04 0.292E-04 -.338E-04
   0.163E-01 0.707E+02 -.242E+01   -.281E-01 -.706E+02 0.248E+01   0.133E-01 -.972E-01 -.108E-01   -.412E-04 -.222E-05 0.131E-03
   0.739E-02 0.276E+02 0.169E+01   -.795E-02 -.276E+02 -.173E+01   0.298E-02 -.450E-01 0.668E-01   -.293E-04 0.120E-03 0.265E-04
   0.897E-02 -.160E+02 0.173E+01   -.943E-02 0.160E+02 -.170E+01   0.144E-02 0.596E-01 -.665E-01   -.670E-05 0.530E-05 -.522E-04
   -.187E-01 0.276E+02 0.159E+01   0.158E-01 -.275E+02 -.156E+01   0.391E-02 -.547E-01 -.712E-01   0.272E-04 0.119E-04 0.357E-04
   -.114E-01 -.164E+02 0.839E+00   0.104E-01 0.163E+02 -.872E+00   0.165E-02 0.598E-01 0.666E-01   0.204E-04 0.165E-04 -.725E-04
   0.341E+01 -.148E+03 -.364E+02   -.340E+01 0.147E+03 0.377E+02   -.192E-01 0.140E+01 -.127E+01   -.358E-03 0.530E-03 -.159E-03
   0.245E+01 0.163E+03 0.591E+02   -.244E+01 -.162E+03 -.604E+02   -.187E-01 -.138E+01 0.128E+01   -.424E-03 -.729E-03 0.547E-03
   0.279E+01 -.138E+03 0.657E+02   -.276E+01 0.137E+03 -.671E+02   -.266E-01 0.139E+01 0.135E+01   -.355E-03 -.377E-03 -.129E-03
   0.278E+01 0.166E+03 -.471E+02   -.274E+01 -.165E+03 0.484E+02   -.300E-01 -.137E+01 -.131E+01   -.238E-03 0.260E-03 0.393E-03
   0.224E+00 0.108E+03 0.636E+01   -.203E+00 -.109E+03 -.687E+01   -.221E-01 0.299E+00 0.510E+00   -.214E-03 -.376E-03 0.153E-03
   0.433E+00 -.100E+03 0.388E+01   -.402E+00 0.100E+03 -.335E+01   -.391E-01 -.336E+00 -.527E+00   -.115E-03 0.435E-03 0.196E-03
   -.249E-01 0.106E+03 0.175E+01   0.264E-01 -.107E+03 -.125E+01   -.184E-01 0.329E+00 -.493E+00   -.876E-05 -.164E-03 0.163E-03
   0.968E-01 -.102E+03 0.498E+01   -.866E-01 0.103E+03 -.552E+01   -.160E-01 -.341E+00 0.535E+00   0.835E-04 0.586E-04 0.131E-03
   0.656E-01 -.586E+02 0.349E+01   -.733E-01 0.585E+02 -.345E+01   0.769E-02 0.840E-01 -.543E-02   -.463E-04 0.108E-03 0.170E-03
   0.111E+00 0.714E+02 0.214E+01   -.105E+00 -.713E+02 -.218E+01   0.405E-02 -.611E-01 -.434E-02   -.544E-04 0.524E-04 -.258E-03
   0.872E-02 -.570E+02 0.344E+01   -.136E-01 0.569E+02 -.349E+01   0.845E-02 0.829E-01 0.728E-02   0.311E-04 0.227E-03 0.561E-04
   0.205E-02 0.721E+02 0.103E+01   -.163E-01 -.720E+02 -.980E+00   0.166E-01 -.901E-01 -.207E-01   0.493E-04 -.480E-05 -.133E-03
   0.872E-02 0.276E+02 -.797E+00   -.933E-02 -.275E+02 0.767E+00   0.406E-02 -.642E-01 0.625E-01   -.275E-04 0.853E-04 0.682E-04
   0.135E-01 -.141E+02 0.236E+00   -.157E-01 0.140E+02 -.203E+00   0.276E-02 0.569E-01 -.624E-01   -.129E-04 0.157E-04 0.322E-05
   -.957E-03 0.277E+02 -.141E+01   0.311E-03 -.276E+02 0.145E+01   0.263E-02 -.595E-01 -.643E-01   0.134E-04 0.885E-04 0.847E-04
   -.108E-01 -.143E+02 0.120E+01   0.980E-02 0.143E+02 -.123E+01   0.184E-02 0.611E-01 0.697E-01   0.131E-04 0.673E-04 0.520E-05
   0.459E+01 -.134E+03 -.580E+02   -.458E+01 0.132E+03 0.593E+02   -.176E-02 0.141E+01 -.129E+01   -.194E-03 0.648E-03 -.484E-03
   0.283E+01 0.150E+03 0.518E+02   -.284E+01 -.149E+03 -.531E+02   -.940E-02 -.137E+01 0.129E+01   -.184E-03 -.619E-03 0.726E-04
   0.370E+01 -.136E+03 0.379E+02   -.367E+01 0.134E+03 -.392E+02   -.365E-01 0.139E+01 0.133E+01   0.137E-03 0.637E-03 0.135E-03
   0.266E+01 0.150E+03 -.463E+02   -.262E+01 -.149E+03 0.476E+02   -.343E-01 -.137E+01 -.131E+01   0.745E-04 -.270E-03 -.208E-04
   0.449E+00 0.105E+03 0.548E-01   -.409E+00 -.105E+03 -.568E+00   -.380E-01 0.303E+00 0.513E+00   -.146E-03 -.274E-03 -.686E-04
   0.633E+00 -.891E+02 -.125E+01   -.610E+00 0.894E+02 0.179E+01   -.254E-01 -.306E+00 -.547E+00   0.257E-04 0.455E-03 -.194E-03
   0.294E+00 0.106E+03 -.590E+01   -.277E+00 -.106E+03 0.641E+01   -.167E-01 0.320E+00 -.509E+00   0.593E-04 -.272E-03 0.121E-03
   0.193E+00 -.901E+02 0.651E+01   -.181E+00 0.904E+02 -.702E+01   -.165E-01 -.310E+00 0.506E+00   -.243E-04 0.240E-03 -.107E-03
   0.870E-01 -.552E+02 -.170E+01   -.928E-01 0.552E+02 0.172E+01   0.657E-02 0.382E-01 0.233E-01   0.526E-04 -.292E-04 0.263E-04
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.552E+00 -.117E+01   0.711E-13 0.121E-12 -.568E-12   -.465E+03 0.671E+00 0.129E+01   -.113E-01 0.188E-02 -.373E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002230     -0.004810      0.037177
      0.00000     12.39458      3.05075         0.000939      0.016343     -0.038173
      1.93346     10.46111      5.78509         0.001918     -0.013624     -0.037224
      1.93346     12.39458      1.68358         0.000471      0.016794      0.033143
      0.03493     18.25027      4.41257        -0.000296      0.002260      0.004497
      0.03792      4.60107      3.05202         0.000024     -0.001819      0.000893
      1.97044     18.24827      5.79656        -0.018002     -0.015001      0.009351
      1.97603      4.60629      1.67447        -0.006320      0.009160      0.009331
      0.01308      6.58059      4.39786         0.001829      0.016620      0.022705
      0.00481     16.27155      3.06766        -0.007891     -0.018905     -0.018078
      1.94404      6.58641      5.79661         0.004296      0.002227     -0.001544
      1.93577     16.26850      1.67019        -0.000864     -0.017400      0.008687
      0.00000     14.32804      4.41792         0.004261     -0.006000      0.037876
      0.00000      8.52765      3.05075         0.009842      0.008369     -0.042625
      1.93346     14.32804      5.78509        -0.003217     -0.013330     -0.036073
      1.93346      8.52765      1.68358         0.001876      0.023107      0.038525
      0.00000     10.46111      9.88659         0.003580     -0.015564      0.034441
      0.00000     12.39458      8.51942         0.000516      0.014782     -0.032555
      1.93346     10.46111     11.25376         0.001211     -0.017188     -0.030252
      1.93346     12.39458      7.15225         0.001971      0.017835      0.033880
      0.03091     18.24745      9.88094         0.004159      0.002226      0.011859
      0.04211      4.60575      8.52763        -0.008785      0.003809     -0.016951
      1.96817     18.24450     11.26331        -0.014370      0.001450     -0.011939
      1.97538      4.60651      7.14028         0.001057      0.011098     -0.000117
      0.00410      6.58506      9.87045         0.001683      0.003570      0.015598
      0.00315     16.26917      8.53619        -0.007156      0.007164     -0.020812
      1.93682      6.58548     11.26639         0.002489      0.008637     -0.007623
      1.93542     16.26884      7.14061         0.000636     -0.016559     -0.001666
      0.00000     14.32804      9.88659         0.001884     -0.024512      0.047369
      0.00000      8.52765      8.51942         0.001504      0.018136     -0.034759
      1.93346     14.32804     11.25376        -0.000434     -0.031605     -0.038395
      1.93346      8.52765      7.15225         0.002284      0.019060      0.030115
      0.00000     10.46111     15.35526         0.000887     -0.015051      0.041206
      0.00000     12.39458     13.98809         0.001468      0.017320     -0.035009
      1.93346     10.46111      0.31642         0.004751     -0.006289     -0.041393
      1.93346     12.39458     12.62092         0.001697      0.013292      0.039438
      0.03244     18.24537     15.34447         0.003389     -0.013908      0.007282
      0.03975      4.60596     13.99664        -0.004411      0.002327     -0.008208
      1.96758     18.24499      0.32560        -0.017244     -0.001945     -0.013799
      1.97393      4.60581     12.60895        -0.008487     -0.000401      0.015632
      0.00783      6.58523     15.34256        -0.004177      0.001406     -0.004945
      0.00121     16.26621     14.00096        -0.001237      0.003461      0.004029
      1.94032      6.58611      0.33107         0.001737      0.000575     -0.003680
      1.93438     16.26660     12.60777         0.006186      0.001567      0.008054
      0.00000     14.32804     15.35526         0.000310     -0.031815      0.051567
      0.00000      8.52765     13.98809         0.006478      0.011897     -0.032790
      1.93346     14.32804      0.31642        -0.001359     -0.013960     -0.047182
      1.93346      8.52765     12.62092         0.001664      0.005212      0.042438
      3.86693     10.46111      4.41792         0.002516     -0.001356      0.030200
      3.86693     12.39458      3.05075         0.001093      0.014796     -0.031978
      5.80039     10.46111      5.78509         0.001200     -0.013286     -0.037995
      5.80039     12.39458      1.68358         0.000843      0.016153      0.032562
      3.90198     18.24490      4.40508        -0.007326      0.012619      0.014563
      3.90767      4.60813      3.06717        -0.012322      0.001094     -0.030370
      5.83315     18.24831      5.79657        -0.001001      0.011678      0.014614
      5.83503      4.60550      1.66938         0.008810     -0.003299      0.020922
      3.88079      6.59003      4.40767        -0.000803     -0.016116     -0.005038
      3.87022     16.26750      3.06201        -0.007570     -0.018852      0.002972
      5.81694      6.58670      5.79576        -0.016778      0.001465      0.005622
      5.80552     16.26712      1.67268        -0.005645     -0.008751      0.002008
      3.86693     14.32804      4.41792         0.000097     -0.007090      0.032563
      3.86693      8.52765      3.05075         0.009907      0.028114     -0.040328
      5.80039     14.32804      5.78509         0.003744     -0.011137     -0.039094
      5.80039      8.52765      1.68358         0.002564      0.014430      0.031542
      3.86693     10.46111      9.88659         0.003554     -0.013849      0.031476
      3.86693     12.39458      8.51942         0.000687      0.013036     -0.029819
      5.80039     10.46111     11.25376         0.002123     -0.016196     -0.029822
      5.80039     12.39458      7.15225         0.000952      0.017236      0.034596
      3.89942     18.24448      9.87202         0.006673      0.003273      0.024984
      3.91032      4.60608      8.52818        -0.017253      0.001599     -0.016702
      5.82988     18.24494     11.26658        -0.004518      0.005742     -0.014743
      5.84342      4.60554      7.13771         0.005058     -0.009309      0.009700
      3.87042      6.58586      9.87197         0.001988     -0.001605     -0.000464
      3.86970     16.26452      8.53228        -0.003115      0.015132     -0.012334
      5.80431      6.58706     11.26481         0.001104     -0.006054      0.000818
      5.80403     16.26842      7.14101        -0.003579     -0.008950     -0.003057
      3.86693     14.32804      9.88659         0.001038     -0.037687      0.049417
      3.86693      8.52765      8.51942        -0.000881      0.008582     -0.035680
      5.80039     14.32804     11.25376        -0.001820     -0.027748     -0.038250
      5.80039      8.52765      7.15225         0.018282      0.015114      0.031456
      3.86693     10.46111     15.35526         0.001429     -0.014243      0.041237
      3.86693     12.39458     13.98809         0.001740      0.016596     -0.034713
      5.80039     10.46111      0.31642         0.002992     -0.005977     -0.040893
      5.80039     12.39458     12.62092         0.001027      0.013062      0.039739
      3.90185     18.24493     15.34579        -0.001874     -0.004598      0.002071
      3.90608      4.60598     13.99879         0.002539      0.007416     -0.018594
      5.83531     18.24474      0.32999        -0.006755      0.018083     -0.017652
      5.83935      4.60681     12.60800         0.000257     -0.001966      0.019321
      3.87261      6.58588     15.34277         0.001806      0.004252     -0.009311
      3.86760     16.26684     14.00172        -0.005762     -0.006093      0.005928
      5.80648      6.58669      0.32760        -0.000145      0.002711      0.010884
      5.80032     16.26559     12.61003         0.007282      0.011338     -0.006164
      3.86693     14.32804     15.35526        -0.002274     -0.026224      0.054168
      3.86693      8.52765     13.98809         0.002572      0.012281     -0.036633
      5.80039     14.32804      0.31642         0.005883     -0.011347     -0.046109
      5.80039      8.52765     12.62092         0.002883      0.006423      0.044167
      7.45011     24.90768      8.58299         0.020054     -0.018596      0.019965
      0.12202      3.28965      4.12011        -0.007470      0.005469      0.011770
      2.05837      3.30072      0.59898        -0.014225      0.001397     -0.013272
      0.12280      3.30240      9.60506        -0.019322     -0.005793      0.021080
      2.05215      3.30499      6.05886        -0.001342     -0.000597      0.007758
      0.11809      3.30223     15.07427         0.000960      0.004957      0.008035
      2.05569      3.30320     11.53034        -0.001024     -0.000197      0.005370
      3.98345      3.30405      4.14390         0.000460      0.016131     -0.000581
      5.91605      3.29991      0.59497        -0.001589      0.003584     -0.006683
      3.98607      3.30327      9.60662         0.001129      0.005082      0.004845
      5.92150      3.30048      6.06182         0.005067      0.017190      0.004751
      3.98436      3.30262     15.07673        -0.003838      0.004118     -0.000561
      5.91991      3.30248     11.53144         0.006125      0.007840     -0.000754
      0.11600     19.55578      3.33819         0.000996      0.008170     -0.015229
      2.05278     19.55017      6.87633        -0.001459      0.007549     -0.005853
      0.11198     19.55656      8.80908        -0.002860     -0.011570     -0.003179
      2.04924     19.54746     12.34174         0.000414     -0.007066      0.001477
      0.11254     19.54580     14.26387        -0.003931      0.010411     -0.006193
      2.04674     19.54686      1.40482         0.003765      0.011011      0.000875
      3.97771     19.54709      3.32604         0.004236     -0.004360     -0.005893
      5.91008     19.55451      6.87213         0.012945     -0.003981     -0.009373
      3.98049     19.54773      8.79414        -0.003997     -0.014725      0.007048
      5.90995     19.55196     12.34098         0.005460     -0.006392     -0.005836
      3.98049     19.54623     14.26548        -0.002833      0.005106     -0.002581
      5.91420     19.54917      1.40629         0.007202     -0.002803     -0.001786
      7.09557      3.20320      4.76465        -0.000964      0.018238      0.019610
      1.29651      3.22142     -0.04628         0.006945      0.000642     -0.011217
      7.09778      3.22496     10.25545         0.011019      0.008328     -0.010815
      1.29242      3.22346      5.41166        -0.001666      0.007680     -0.008053
      7.09248      3.22521     15.72306         0.007087      0.003608      0.002143
      1.29673      3.22564     10.88075         0.001887      0.002428     -0.006078
      3.22444      3.23460      4.79616         0.010631     -0.010899     -0.004036
      5.15971      3.22221     -0.05797        -0.002439      0.006424      0.000719
      3.22783      3.23107     10.25883         0.010934     -0.002066     -0.009204
      5.16138      3.22460      5.41354        -0.005815      0.003223     -0.009169
      3.22739      3.22867     15.73005         0.005967      0.001181     -0.007661
      5.16117      3.22499     10.88154         0.001848      0.003926     -0.006486
      7.09125     19.63739      2.68961        -0.001976     -0.016180     -0.005620
      1.29374     19.63462      7.52366        -0.009105     -0.006741      0.004005
      7.08897     19.63235      8.15832        -0.006048     -0.001851     -0.014823
      1.28947     19.62239     12.99076         0.001918      0.003026      0.004995
      7.08712     19.62407     13.61451         0.002819     -0.005535     -0.002483
      1.28857     19.62648      2.05451        -0.002415     -0.005699      0.005846
      3.22114     19.61696      2.67147         0.003475      0.005855      0.009488
      5.15218     19.62978      7.52386         0.004962     -0.013146      0.001635
      3.22367     19.62126      8.13982         0.002046      0.004112      0.011826
      5.15370     19.62725     12.99453        -0.001354     -0.005940     -0.001440
      3.22301     19.62146     13.61286         0.001656     -0.006317      0.008020
      5.15604     19.62486      2.05727        -0.002917     -0.004759      0.000782
      6.96834     26.97512     10.44415        -0.011731     -0.018515     -0.003133
      5.40453     26.30656     10.98396        -0.021205     -0.029500     -0.010714
      6.87329     26.04587     11.96129        -0.002004     -0.007000      0.006544
      6.70627     23.62287     11.87919        -0.001993      0.000307      0.003837
      5.22484     23.62095     10.88617        -0.016290      0.029370     -0.008480
      6.69324     22.79078     10.30394        -0.006085      0.014916     -0.005982
      6.60565     27.12884      7.05589        -0.005366     -0.007925      0.007898
      6.18286     26.33344      5.51681         0.002166     -0.006899      0.027782
      4.95630     26.49463      6.80145        -0.013919     -0.014865      0.007943
      4.77319     23.81642      6.69427        -0.004640      0.016404      0.006602
      6.01473     23.91498      5.41759         0.003322      0.004866      0.035560
      6.31965     22.94541      6.88200         0.000496      0.003867      0.010430
      0.57802     26.12729      8.54558         0.009873     -0.000173     -0.002165
      0.40673     23.58909      8.44830         0.003482      0.002306      0.001203
      6.80802     24.89108     10.19275        -0.016078     -0.003664      0.032739
      6.47815     25.02877      7.15464        -0.004309      0.023632     -0.071633
      6.49244     26.10594     10.92419         0.034169      0.030201     -0.039279
      6.33014     23.68119     10.84015         0.033674     -0.026677     -0.043006
      6.03090     26.30120      6.61336         0.008171      0.000464      0.015696
      5.86515     23.87790      6.51458        -0.013346     -0.013099     -0.000114
 -----------------------------------------------------------------------------------
    total drift:                               -0.020889      0.121071      0.114414


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.7997793581 eV

  energy  without entropy=     -902.8891944648  energy(sigma->0) =     -902.82958439
 
 d Force = 0.1024292E-02[ 0.836E-03, 0.121E-02]  d Energy = 0.1014210E-02 0.101E-04
 d Force =-0.3875293E+01[-0.387E+01,-0.388E+01]  d Ewald  =-0.3875293E+01 0.318E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001014  1 .order   -0.001024   -0.001213   -0.000836
  (g-gl).g = 0.337E-02      g.g   = 0.313E-02  gl.gl    = 0.399E-02
 g(Force)  = 0.313E-02   g(Stress)= 0.000E+00 ortho     =-0.275E-04
 gamma     =   0.84557
 trial     =   0.39010
 opt step  =   1.25581  (harmonic =   1.25581) maximal distance =0.01961937
 next E    =  -902.800717   (d E  =  -0.00195)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  156(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1279092E-02  (-0.1690590E+00)
 number of electron     595.9999766 magnetization 
 augmentation part       -4.7272809 magnetization 

  free energy =  -0.902798499746E+03  energy without entropy=  -0.902885697038E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  156(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.2784668E-02  (-0.3319093E-02)
 number of electron     595.9999766 magnetization 
 augmentation part       -4.7256480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8822
  0.8822

  free energy =  -0.902801284414E+03  energy without entropy=  -0.902895307219E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  156(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.5546237E-05  (-0.2114891E-03)
 number of electron     595.9999766 magnetization 
 augmentation part       -4.7324879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8666
  1.3151  0.4180

  free energy =  -0.902801289961E+03  energy without entropy=  -0.902882756832E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  156(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.4764278E-03  (-0.9232533E-04)
 number of electron     595.9999766 magnetization 
 augmentation part       -4.7256282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2171
  2.3409  0.9858  0.3246

  free energy =  -0.902800813533E+03  energy without entropy=  -0.902893181875E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  156(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.6287079E-04  (-0.5567234E-04)
 number of electron     595.9999766 magnetization 
 augmentation part       -4.7257741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1619
  2.2888  1.0173  1.0173  0.3241

  free energy =  -0.902800750662E+03  energy without entropy=  -0.902890033859E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  156(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4671630E-05  (-0.1300805E-04)
 number of electron     595.9999766 magnetization 
 augmentation part       -4.7272750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1339
  2.3739  1.1274  1.1274  0.3239  0.7168

  free energy =  -0.902800755334E+03  energy without entropy=  -0.902890034185E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  156(   7)  ---------------------------------------



 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1351873E-06  (-0.2278162E-05)
 number of electron     595.9999766 magnetization 
 augmentation part       -4.7272750 magnetization 

  free energy =  -0.902800755469E+03  energy without entropy=  -0.902890104960E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6429       2 -87.6419       3 -87.6401       4 -87.6406       5 -88.0217
       6 -88.0186       7 -88.0224       8 -88.0161       9 -87.6288      10 -87.6287
      11 -87.6255      12 -87.6262      13 -87.6497      14 -87.6522      15 -87.6484
      16 -87.6505      17 -87.6414      18 -87.6423      19 -87.6409      20 -87.6404
      21 -88.0138      22 -88.0206      23 -88.0131      24 -88.0217      25 -87.6260
      26 -87.6263      27 -87.6257      28 -87.6246      29 -87.6520      30 -87.6488
      31 -87.6500      32 -87.6493      33 -87.6407      34 -87.6408      35 -87.6409
      36 -87.6409      37 -88.0202      38 -88.0164      39 -88.0213      40 -88.0192
      41 -87.6271      42 -87.6249      43 -87.6257      44 -87.6246      45 -87.6485
      46 -87.6504      47 -87.6497      48 -87.6505      49 -87.6405      50 -87.6404
      51 -87.6409      52 -87.6403      53 -88.0195      54 -88.0185      55 -88.0216
      56 -88.0195      57 -87.6242      58 -87.6258      59 -87.6254      60 -87.6261
      61 -87.6500      62 -87.6506      63 -87.6499      64 -87.6510      65 -87.6422
      66 -87.6414      67 -87.6411      68 -87.6413      69 -88.0161      70 -88.0202
      71 -88.0172      72 -88.0180      73 -87.6250      74 -87.6228      75 -87.6253
      76 -87.6267      77 -87.6504      78 -87.6512      79 -87.6512      80 -87.6505
      81 -87.6412      82 -87.6416      83 -87.6405      84 -87.6412      85 -88.0206
      86 -88.0203      87 -88.0202      88 -88.0189      89 -87.6258      90 -87.6238
      91 -87.6274      92 -87.6261      93 -87.6495      94 -87.6507      95 -87.6503
      96 -87.6514      97 -86.2337      98 -74.8263      99 -74.8259     100 -74.8237
     101 -74.8319     102 -74.8062     103 -74.8234     104 -74.8075     105 -74.8108
     106 -74.8129     107 -74.8055     108 -74.8149     109 -74.8180     110 -74.8172
     111 -74.8325     112 -74.8144     113 -74.8092     114 -74.8118     115 -74.8202
     116 -74.8079     117 -74.8078     118 -74.8035     119 -74.8126     120 -74.8098
     121 -74.8055     122 -38.2277     123 -38.2191     124 -38.2068     125 -38.2240
     126 -38.1968     127 -38.2074     128 -38.1736     129 -38.1844     130 -38.1864
     131 -38.1928     132 -38.1947     133 -38.1996     134 -38.2119     135 -38.2335
     136 -38.2176     137 -38.2019     138 -38.2027     139 -38.2148     140 -38.1892
     141 -38.1953     142 -38.1823     143 -38.1961     144 -38.1939     145 -38.1961
     146 -34.9996     147 -34.7150     148 -34.7935     149 -34.7861     150 -34.7020
     151 -34.9737     152 -34.9945     153 -34.7684     154 -34.7011     155 -34.6853
     156 -34.7502     157 -34.9812     158 -33.4712     159 -33.4924     160 -66.0483
     161 -66.0515     162 -52.1260     163 -52.1169     164 -52.1219     165 -52.1167
 
 
 
 E-fermi :   2.2601     XC(G=0):  -6.8053     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4925      2.00000
      2     -19.4910      2.00000
      3     -19.4643      2.00000
      4     -19.4615      2.00000
      5     -19.4609      2.00000
      6     -19.4604      2.00000
      7     -19.0114      2.00000
      8     -19.0102      2.00000
      9     -19.0084      2.00000
     10     -19.0077      2.00000
     11     -19.0072      2.00000
     12     -19.0058      2.00000
     13     -19.0053      2.00000
     14     -19.0035      2.00000
     15     -19.0021      2.00000
     16     -19.0017      2.00000
     17     -18.9994      2.00000
     18     -18.9988      2.00000
     19     -18.5992      2.00000
     20     -18.5969      2.00000
     21     -18.5961      2.00000
     22     -18.5922      2.00000
     23     -18.5572      2.00000
     24     -18.5532      2.00000
     25     -15.4427      2.00000
     26     -15.2049      2.00000
     27     -10.5424      2.00000
     28     -10.4827      2.00000
     29     -10.2356      2.00000
     30      -9.9017      2.00000
     31      -9.7663      2.00000
     32      -9.7654      2.00000
     33      -9.4525      2.00000
     34      -9.4512      2.00000
     35      -9.4384      2.00000
     36      -9.0337      2.00000
     37      -9.0330      2.00000
     38      -8.9227      2.00000
     39      -8.7644      2.00000
     40      -8.6140      2.00000
     41      -8.6129      2.00000
     42      -8.3957      2.00000
     43      -8.3953      2.00000
     44      -8.3492      2.00000
     45      -8.2804      2.00000
     46      -8.2787      2.00000
     47      -8.2588      2.00000
     48      -8.2581      2.00000
     49      -8.1300      2.00000
     50      -8.1193      2.00000
     51      -8.1182      2.00000
     52      -8.1180      2.00000
     53      -8.1174      2.00000
     54      -8.1069      2.00000
     55      -8.1060      2.00000
     56      -8.0382      2.00000
     57      -8.0373      2.00000
     58      -8.0214      2.00000
     59      -8.0191      2.00000
     60      -8.0189      2.00000
     61      -8.0173      2.00000
     62      -8.0166      2.00000
     63      -8.0161      2.00000
     64      -7.8100      2.00000
     65      -7.8078      2.00000
     66      -7.8072      2.00000
     67      -7.8067      2.00000
     68      -7.7839      2.00000
     69      -7.7817      2.00000
     70      -7.6789      2.00000
     71      -7.4285      2.00000
     72      -7.4282      2.00000
     73      -7.3928      2.00000
     74      -7.3920      2.00000
     75      -7.3907      2.00000
     76      -7.3902      2.00000
     77      -7.1939      2.00000
     78      -7.1881      2.00000
     79      -7.1837      2.00000
     80      -7.1780      2.00000
     81      -6.9907      2.00000
     82      -6.9880      2.00000
     83      -6.9722      2.00000
     84      -6.8762      2.00000
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    282       0.0271      2.00000
    283       0.1043      2.00000
    284       0.1052      2.00000
    285       0.1063      2.00000
    286       0.1072      2.00000
    287       0.4309      2.00000
    288       0.4315      2.00000
    289       0.4325      2.00000
    290       0.4336      2.00000
    291       0.6035      2.00000
    292       0.6038      2.00000
    293       0.6044      2.00000
    294       0.6047      2.00000
    295       0.6499      2.00000
    296       0.6510      2.00000
    297       1.5252      2.00000
    298       2.0989      1.98291
    299       2.5034     -0.07090
    300       2.5037     -0.07090
    301       2.7664     -0.00201
    302       2.7682     -0.00193
    303       3.0201     -0.00000
    304       3.0206     -0.00000
    305       3.3156     -0.00000
    306       3.3169     -0.00000
    307       3.3254     -0.00000
    308       3.3261     -0.00000
    309       3.3264     -0.00000
    310       3.3273     -0.00000
    311       3.4243     -0.00000
    312       3.4251     -0.00000
    313       3.4253     -0.00000
    314       3.4270     -0.00000
    315       3.6451     -0.00000
    316       3.6463     -0.00000
    317       3.6667     -0.00000
    318       3.6672     -0.00000
    319       3.6679     -0.00000
    320       3.6693     -0.00000
    321       3.6962     -0.00000
    322       3.6980     -0.00000
    323       3.6994     -0.00000
    324       3.7010     -0.00000
    325       3.7827     -0.00000
    326       3.7831     -0.00000
    327       3.7845     -0.00000
    328       3.7864     -0.00000
    329       4.0710     -0.00000
    330       4.0721     -0.00000
    331       4.0722     -0.00000
    332       4.0736     -0.00000
    333       4.1179     -0.00000
    334       4.1189     -0.00000
    335       4.2130     -0.00000
    336       4.2150     -0.00000
    337       4.2264     -0.00000
    338       4.2268     -0.00000
    339       4.4024     -0.00000
    340       4.4029     -0.00000
    341       4.4035     -0.00000
    342       4.4052     -0.00000
    343       4.4977     -0.00000
    344       4.4989     -0.00000
    345       4.4995     -0.00000
    346       4.5003     -0.00000
    347       4.5014     -0.00000
    348       4.5021     -0.00000
    349       4.5527     -0.00000
    350       4.5532     -0.00000
    351       4.5533     -0.00000
    352       4.5552     -0.00000
    353       4.5930     -0.00000
    354       4.5963     -0.00000
    355       4.8295     -0.00000
    356       4.8319     -0.00000
    357       4.8331     -0.00000
    358       4.8335     -0.00000
    359       4.9592     -0.00000
    360       4.9616     -0.00000
    361       5.0000     -0.00000
    362       5.0006     -0.00000
    363       5.0008     -0.00000
    364       5.0012     -0.00000
    365       5.0048     -0.00000
    366       5.0064     -0.00000
    367       5.1311     -0.00000
    368       5.1335     -0.00000
    369       5.1346     -0.00000
    370       5.1353     -0.00000
    371       5.1515     -0.00000
    372       5.1550     -0.00000
    373       5.3188     -0.00000
    374       5.3234     -0.00000
    375       5.3632     -0.00000
    376       5.3652     -0.00000
    377       5.3657     -0.00000
    378       5.3660     -0.00000
    379       5.4204     -0.00000
    380       5.4221     -0.00000
    381       5.4229     -0.00000
    382       5.4234     -0.00000
    383       5.6566     -0.00000
    384       5.6569     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.415  36.862  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.256   0.000   0.000   7.934   0.000   0.000
 -0.000  -0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
 -0.000  -0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.000  -0.002  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.000   0.002   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23624.63687-33603.60545 23880.35818    47.29738   -48.22781    97.72403
  Hartree 30474.86186-24450.08739 29669.65362    30.92346   -46.13141    70.68856
  E(xc)   -2173.56945 -2176.90764 -2170.70541     0.06242     0.03271     0.06161
  Local  -61520.72308 50547.50470-60891.33191   -75.99525    95.43723  -166.52401
  n-local  2965.45013  2971.77200  2981.00600     0.39380    -0.04282     0.57936
  augment  -398.43234  -385.46331  -397.43963    -0.08814    -0.03395    -0.07115
  Kinetic  6759.55770  6811.93794  6614.72951    -2.34164    -1.15871    -2.42716
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.8672825    -22.4981442    -51.3786358      0.2520297     -0.1247514      0.0312397
  in kB       -2.6025293     -9.9794203    -22.7898354      0.1117919     -0.0553355      0.0138569
  external PRESSURE =     -11.7905950 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.109E-02 0.277E+02 0.169E+01   0.161E-02 -.276E+02 -.171E+01   0.151E-02 -.543E-01 0.575E-01   0.329E-04 0.241E-03 -.459E-04
   -.636E-02 -.160E+02 0.173E+01   0.560E-02 0.160E+02 -.170E+01   0.160E-02 0.570E-01 -.607E-01   0.557E-05 -.329E-03 -.117E-04
   0.172E-01 0.276E+02 0.158E+01   -.170E-01 -.275E+02 -.154E+01   0.147E-02 -.521E-01 -.743E-01   -.303E-04 0.291E-03 0.416E-04
   0.856E-02 -.164E+02 0.846E+00   -.938E-02 0.163E+02 -.878E+00   0.139E-02 0.586E-01 0.661E-01   -.181E-05 -.397E-03 -.265E-04
   0.155E+01 -.148E+03 -.357E+02   -.155E+01 0.147E+03 0.371E+02   -.264E-02 0.138E+01 -.135E+01   0.162E-03 -.936E-03 -.469E-03
   0.286E+01 0.163E+03 0.583E+02   -.282E+01 -.162E+03 -.597E+02   -.366E-01 -.133E+01 0.141E+01   0.364E-03 0.546E-03 0.775E-03
   0.239E+01 -.142E+03 0.652E+02   -.240E+01 0.141E+03 -.666E+02   -.510E-02 0.142E+01 0.135E+01   0.318E-03 -.977E-03 0.406E-03
   0.250E+01 0.166E+03 -.468E+02   -.255E+01 -.165E+03 0.482E+02   0.283E-01 -.139E+01 -.138E+01   0.424E-03 0.913E-03 0.450E-04
   0.134E+00 0.109E+03 0.650E+01   -.129E+00 -.109E+03 -.700E+01   -.636E-02 0.292E+00 0.531E+00   0.188E-03 0.122E-02 -.414E-04
   0.137E+00 -.100E+03 0.388E+01   -.116E+00 0.101E+03 -.336E+01   -.291E-01 -.312E+00 -.540E+00   0.945E-04 -.886E-03 0.236E-03
   0.430E+00 0.106E+03 0.177E+01   -.389E+00 -.107E+03 -.124E+01   -.360E-01 0.348E+00 -.522E+00   0.295E-04 0.662E-03 -.450E-04
   0.387E+00 -.103E+03 0.497E+01   -.357E+00 0.103E+03 -.551E+01   -.364E-01 -.350E+00 0.549E+00   -.240E-04 -.968E-03 0.283E-03
   0.545E-02 -.586E+02 0.356E+01   -.684E-02 0.585E+02 -.350E+01   0.606E-02 0.767E-01 -.174E-01   0.883E-04 -.797E-03 -.316E-04
   0.106E+00 0.714E+02 0.198E+01   -.100E+00 -.713E+02 -.205E+01   0.346E-02 -.677E-01 0.181E-01   0.361E-04 0.711E-03 0.130E-03
   0.205E-01 -.571E+02 0.339E+01   -.351E-01 0.570E+02 -.343E+01   0.124E-01 0.822E-01 0.119E-01   0.198E-04 -.704E-03 -.142E-04
   0.368E-01 0.720E+02 0.102E+01   -.575E-01 -.719E+02 -.976E+00   0.230E-01 -.660E-01 -.902E-02   -.129E-04 0.793E-03 -.333E-04
   -.613E-02 0.276E+02 -.806E+00   0.633E-02 -.276E+02 0.776E+00   0.301E-02 -.556E-01 0.654E-01   0.194E-04 0.311E-03 0.109E-03
   -.155E-01 -.141E+02 0.224E+00   0.150E-01 0.141E+02 -.197E+00   0.116E-02 0.623E-01 -.587E-01   0.388E-04 -.354E-03 0.781E-04
   -.485E-02 0.277E+02 -.141E+01   -.292E-03 -.276E+02 0.145E+01   0.619E-02 -.596E-01 -.650E-01   -.376E-06 0.345E-03 0.918E-04
   0.103E-01 -.144E+02 0.118E+01   -.945E-02 0.143E+02 -.122E+01   0.108E-02 0.581E-01 0.738E-01   -.206E-05 -.336E-03 -.106E-04
   0.578E+00 -.131E+03 -.573E+02   -.555E+00 0.130E+03 0.586E+02   -.303E-01 0.136E+01 -.135E+01   0.163E-03 -.206E-03 -.681E-03
   0.197E+01 0.149E+03 0.517E+02   -.198E+01 -.148E+03 -.531E+02   0.111E-01 -.140E+01 0.135E+01   -.352E-04 0.674E-03 -.581E-04
   0.143E+01 -.140E+03 0.388E+02   -.146E+01 0.138E+03 -.401E+02   0.202E-01 0.140E+01 0.134E+01   -.114E-03 -.754E-03 -.133E-03
   0.226E+01 0.152E+03 -.466E+02   -.225E+01 -.150E+03 0.480E+02   -.206E-01 -.144E+01 -.136E+01   0.458E-04 0.828E-03 -.360E-03
   0.244E+00 0.105E+03 -.182E-01   -.214E+00 -.105E+03 -.498E+00   -.298E-01 0.306E+00 0.543E+00   0.733E-04 0.104E-02 -.146E-03
   -.127E+00 -.891E+02 -.118E+01   0.148E+00 0.894E+02 0.171E+01   -.240E-01 -.300E+00 -.549E+00   0.835E-04 -.883E-03 -.112E-03
   0.296E+00 0.106E+03 -.587E+01   -.265E+00 -.107E+03 0.638E+01   -.286E-01 0.346E+00 -.530E+00   -.237E-04 0.102E-02 0.175E-06
   0.376E+00 -.907E+02 0.636E+01   -.337E+00 0.910E+02 -.689E+01   -.424E-01 -.348E+00 0.530E+00   -.142E-04 -.672E-03 -.305E-03
   -.410E-01 -.552E+02 -.160E+01   0.374E-01 0.551E+02 0.164E+01   0.518E-02 0.585E-01 0.475E-02   -.115E-04 -.963E-03 -.966E-04
   -.901E-02 0.689E+02 0.176E+00   -.103E-01 -.689E+02 -.231E+00   0.211E-01 -.652E-01 0.180E-01   0.725E-04 0.809E-03 0.531E-04
   -.134E-01 -.564E+02 -.285E+01   0.183E-02 0.563E+02 0.282E+01   0.117E-01 0.528E-01 -.601E-02   0.432E-04 -.113E-02 -.132E-03
   0.988E-01 0.693E+02 0.123E+01   -.977E-01 -.692E+02 -.118E+01   0.211E-02 -.859E-01 -.206E-01   -.271E-04 0.890E-03 0.827E-04
   -.538E-02 0.279E+02 -.981E+00   0.133E-02 -.278E+02 0.947E+00   0.475E-02 -.575E-01 0.760E-01   -.728E-05 0.244E-03 -.858E-04
   -.927E-02 -.157E+02 -.186E+01   0.856E-02 0.157E+02 0.190E+01   0.223E-02 0.597E-01 -.717E-01   0.585E-05 -.551E-03 -.322E-04
   0.803E-02 0.279E+02 -.675E-01   -.719E-02 -.278E+02 0.101E+00   0.344E-02 -.508E-01 -.734E-01   0.304E-06 0.272E-03 -.123E-03
   -.347E-02 -.151E+02 -.211E+01   0.134E-02 0.151E+02 0.208E+01   0.362E-02 0.562E-01 0.752E-01   0.130E-04 -.553E-03 0.239E-04
   0.207E+01 -.160E+03 -.604E+02   -.207E+01 0.158E+03 0.617E+02   0.221E-02 0.143E+01 -.132E+01   -.910E-04 -.844E-03 -.614E-03
   0.220E+01 0.163E+03 0.433E+02   -.219E+01 -.161E+03 -.446E+02   -.191E-01 -.137E+01 0.131E+01   0.600E-04 0.111E-02 0.103E-03
   0.256E+01 -.162E+03 0.504E+02   -.255E+01 0.161E+03 -.517E+02   -.159E-01 0.146E+01 0.134E+01   -.135E-03 -.798E-03 0.102E-02
   0.243E+01 0.159E+03 -.606E+02   -.242E+01 -.157E+03 0.619E+02   -.727E-02 -.142E+01 -.133E+01   -.257E-04 0.898E-03 -.579E-03
   0.211E+00 0.112E+03 -.247E+00   -.187E+00 -.112E+03 -.278E+00   -.269E-01 0.320E+00 0.531E+00   0.953E-04 0.139E-02 -.229E-03
   0.122E+00 -.991E+02 -.862E+01   -.975E-01 0.995E+02 0.917E+01   -.290E-01 -.320E+00 -.562E+00   0.139E-03 -.988E-03 0.204E-03
   0.382E+00 0.112E+03 -.211E+01   -.350E+00 -.113E+03 0.263E+01   -.284E-01 0.329E+00 -.535E+00   0.583E-04 0.121E-02 0.162E-03
   0.166E+00 -.957E+02 -.533E+01   -.140E+00 0.961E+02 0.478E+01   -.209E-01 -.325E+00 0.563E+00   0.160E-04 -.856E-03 -.236E-03
   -.150E-01 -.608E+02 -.229E+01   0.399E-02 0.607E+02 0.232E+01   0.111E-01 0.483E-01 0.194E-01   0.115E-04 -.113E-02 0.175E-03
   0.522E-01 0.715E+02 -.201E+01   -.522E-01 -.714E+02 0.196E+01   0.608E-02 -.820E-01 0.122E-01   0.119E-04 0.953E-03 0.453E-04
   0.401E-01 -.614E+02 -.273E+00   -.460E-01 0.614E+02 0.231E+00   0.516E-02 0.775E-01 -.351E-02   0.309E-04 -.103E-02 -.559E-04
   0.144E-01 0.707E+02 -.239E+01   -.256E-01 -.706E+02 0.245E+01   0.130E-01 -.967E-01 -.110E-01   -.140E-04 0.964E-03 0.123E-03
   0.598E-02 0.276E+02 0.168E+01   -.692E-02 -.276E+02 -.172E+01   0.323E-02 -.461E-01 0.656E-01   -.362E-04 0.371E-03 -.166E-04
   0.786E-02 -.160E+02 0.173E+01   -.800E-02 0.160E+02 -.170E+01   0.140E-02 0.596E-01 -.657E-01   0.268E-05 -.370E-03 -.412E-04
   -.146E-01 0.276E+02 0.158E+01   0.117E-01 -.275E+02 -.154E+01   0.396E-02 -.545E-01 -.712E-01   0.183E-04 0.276E-03 0.394E-05
   -.869E-02 -.164E+02 0.848E+00   0.761E-02 0.163E+02 -.881E+00   0.190E-02 0.592E-01 0.666E-01   0.642E-05 -.374E-03 -.594E-04
   0.332E+01 -.149E+03 -.363E+02   -.332E+01 0.147E+03 0.376E+02   -.175E-01 0.142E+01 -.129E+01   -.478E-03 -.131E-02 0.196E-03
   0.238E+01 0.163E+03 0.590E+02   -.237E+01 -.162E+03 -.603E+02   -.115E-01 -.139E+01 0.130E+01   -.461E-03 0.927E-03 0.128E-03
   0.275E+01 -.139E+03 0.658E+02   -.273E+01 0.137E+03 -.671E+02   -.124E-01 0.140E+01 0.136E+01   -.145E-03 -.292E-03 0.757E-03
   0.278E+01 0.166E+03 -.471E+02   -.274E+01 -.165E+03 0.485E+02   -.212E-01 -.136E+01 -.132E+01   -.706E-04 0.345E-03 -.258E-03
   0.196E+00 0.108E+03 0.639E+01   -.176E+00 -.109E+03 -.690E+01   -.213E-01 0.306E+00 0.504E+00   -.198E-03 0.780E-03 0.143E-03
   0.398E+00 -.100E+03 0.390E+01   -.366E+00 0.100E+03 -.337E+01   -.373E-01 -.345E+00 -.529E+00   -.989E-04 -.707E-03 0.240E-03
   -.197E-01 0.106E+03 0.176E+01   0.215E-01 -.107E+03 -.126E+01   -.104E-01 0.332E+00 -.499E+00   -.534E-04 0.939E-03 0.841E-04
   0.103E+00 -.102E+03 0.500E+01   -.935E-01 0.103E+03 -.553E+01   -.171E-01 -.343E+00 0.533E+00   0.207E-04 -.111E-02 0.224E-03
   0.623E-01 -.586E+02 0.350E+01   -.709E-01 0.585E+02 -.346E+01   0.843E-02 0.891E-01 -.105E-01   -.615E-04 -.877E-03 0.144E-03
   0.102E+00 0.714E+02 0.211E+01   -.964E-01 -.713E+02 -.215E+01   0.432E-02 -.677E-01 0.206E-02   -.578E-04 0.914E-03 -.220E-03
   0.145E-01 -.569E+02 0.343E+01   -.197E-01 0.569E+02 -.347E+01   0.860E-02 0.822E-01 0.730E-02   0.884E-05 -.762E-03 -.881E-05
   -.306E-03 0.721E+02 0.102E+01   -.158E-01 -.720E+02 -.973E+00   0.176E-01 -.812E-01 -.146E-01   -.842E-05 0.861E-03 -.101E-03
   0.713E-02 0.276E+02 -.806E+00   -.769E-02 -.276E+02 0.776E+00   0.393E-02 -.646E-01 0.623E-01   -.224E-04 0.356E-03 0.130E-03
   0.142E-01 -.141E+02 0.222E+00   -.166E-01 0.140E+02 -.191E+00   0.308E-02 0.569E-01 -.611E-01   -.293E-04 -.402E-03 0.550E-04
   0.373E-03 0.277E+02 -.141E+01   -.119E-02 -.276E+02 0.145E+01   0.280E-02 -.594E-01 -.638E-01   0.293E-05 0.353E-03 0.983E-04
   -.873E-02 -.143E+02 0.118E+01   0.783E-02 0.143E+02 -.122E+01   0.194E-02 0.615E-01 0.702E-01   0.532E-05 -.346E-03 0.358E-04
   0.449E+01 -.134E+03 -.579E+02   -.449E+01 0.132E+03 0.592E+02   -.628E-02 0.144E+01 -.131E+01   -.217E-03 -.850E-03 -.306E-03
   0.275E+01 0.150E+03 0.518E+02   -.276E+01 -.149E+03 -.531E+02   0.411E-02 -.138E+01 0.129E+01   -.254E-03 0.436E-03 0.645E-04
   0.370E+01 -.136E+03 0.378E+02   -.367E+01 0.134E+03 -.392E+02   -.302E-01 0.141E+01 0.134E+01   0.137E-04 -.697E-03 -.302E-04
   0.272E+01 0.150E+03 -.464E+02   -.267E+01 -.149E+03 0.477E+02   -.484E-01 -.138E+01 -.130E+01   0.219E-03 0.370E-03 -.383E-03
   0.427E+00 0.105E+03 0.290E-01   -.387E+00 -.105E+03 -.540E+00   -.336E-01 0.309E+00 0.525E+00   -.157E-03 0.898E-03 -.906E-04
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.892E+00 -.113E+01   0.711E-13 -.668E-12 -.128E-12   -.465E+03 0.101E+01 0.125E+01   -.544E-02 -.532E-02 -.890E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002129     -0.004060      0.036879
      0.00000     12.39458      3.05075         0.000922      0.016127     -0.038058
      1.93346     10.46111      5.78509         0.001723     -0.013848     -0.037062
      1.93346     12.39458      1.68358         0.000652      0.016877      0.033142
      0.03490     18.24977      4.41193        -0.003222      0.013857     -0.009608
      0.03801      4.60110      3.05220         0.000265      0.003834      0.006833
      1.97027     18.24714      5.79578        -0.018159     -0.008417      0.013184
      1.97653      4.60754      1.67492        -0.016797     -0.011491     -0.005093
      0.01266      6.58200      4.39760        -0.001323     -0.000185      0.029158
      0.00575     16.27081      3.06751        -0.008577     -0.013969     -0.018230
      1.94374      6.58604      5.79626         0.004395      0.014223     -0.000602
      1.93663     16.26870      1.67014        -0.005680     -0.024325      0.008054
      0.00000     14.32804      4.41792         0.004836     -0.009701      0.039554
      0.00000      8.52765      3.05075         0.009702      0.016825     -0.047036
      1.93346     14.32804      5.78509        -0.002141     -0.011298     -0.033883
      1.93346      8.52765      1.68358         0.002338      0.024286      0.038332
      0.00000     10.46111      9.88659         0.003308     -0.015706      0.034504
      0.00000     12.39458      8.51942         0.000698      0.014478     -0.032481
      1.93346     10.46111     11.25376         0.001121     -0.017069     -0.030303
      1.93346     12.39458      7.15225         0.001953      0.018045      0.033435
      0.03141     18.24709      9.88121        -0.006998      0.000483      0.001437
      0.04218      4.60534      8.52730        -0.002546     -0.000300     -0.008111
      1.96792     18.24394     11.26254        -0.006398      0.017403      0.009151
      1.97603      4.60719      7.13986        -0.009059     -0.002929     -0.003071
      0.00438      6.58498      9.86970        -0.000361      0.000356      0.025325
      0.00345     16.26894      8.53574        -0.003616      0.011226     -0.018174
      1.93681      6.58513     11.26684         0.001441      0.013442     -0.015662
      1.93628     16.26944      7.14042        -0.002838     -0.029479     -0.000486
      0.00000     14.32804      9.88659         0.001659     -0.024675      0.045920
      0.00000      8.52765      8.51942         0.001978      0.019265     -0.037012
      1.93346     14.32804     11.25376         0.000280     -0.029065     -0.036157
      1.93346      8.52765      7.15225         0.003244      0.016986      0.027061
      0.00000     10.46111     15.35526         0.000763     -0.014779      0.041307
      0.00000     12.39458     13.98809         0.001599      0.017880     -0.035256
      1.93346     10.46111      0.31642         0.004356     -0.006011     -0.041211
      1.93346     12.39458     12.62092         0.001579      0.013146      0.039267
      0.03234     18.24457     15.34484        -0.000938      0.013705     -0.012389
      0.03954      4.60702     13.99697        -0.007132     -0.008137     -0.006478
      1.96686     18.24425      0.32520        -0.007027      0.029650      0.017116
      1.97353      4.60604     12.60936        -0.004557     -0.004299      0.012662
      0.00742      6.58567     15.34248        -0.002885      0.002374      0.004630
      0.00196     16.26703     14.00179        -0.004456     -0.009456     -0.013406
      1.94010      6.58602      0.33141         0.003535      0.007600     -0.010570
      1.93547     16.26715     12.60761         0.005163     -0.004978      0.013815
      0.00000     14.32804     15.35526         0.000202     -0.030224      0.051065
      0.00000      8.52765     13.98809         0.006219      0.015141     -0.034009
      1.93346     14.32804      0.31642        -0.000595     -0.013643     -0.046309
      1.93346      8.52765     12.62092         0.001804      0.004654      0.041879
      3.86693     10.46111      4.41792         0.002331     -0.001563      0.031164
      3.86693     12.39458      3.05075         0.001342      0.015013     -0.032951
      5.80039     10.46111      5.78509         0.001157     -0.013260     -0.037787
      5.80039     12.39458      1.68358         0.000900      0.016276      0.032210
      3.90137     18.24521      4.40472        -0.013283      0.023950     -0.003169
      3.90693      4.60691      3.06687        -0.008414     -0.002331     -0.014648
      5.83222     18.24749      5.79484         0.008955      0.023819      0.031386
      5.83429      4.60543      1.67037         0.016390     -0.005241      0.007232
      3.88027      6.58895      4.40709        -0.001632     -0.010627     -0.006160
      3.87064     16.26799      3.06215        -0.006156     -0.023845      0.001183
      5.81585      6.58661      5.79579        -0.008579      0.005263      0.002748
      5.80609     16.26735      1.67297        -0.007446     -0.013295     -0.002619
      3.86693     14.32804      4.41792        -0.000150     -0.005675      0.031785
      3.86693      8.52765      3.05075         0.009635      0.024666     -0.038858
      5.80039     14.32804      5.78509         0.003449     -0.009957     -0.037691
      5.80039      8.52765      1.68358         0.001490      0.018862      0.033380
      3.86693     10.46111      9.88659         0.003419     -0.014622      0.032587
      3.86693     12.39458      8.51942         0.000725      0.013147     -0.030689
      5.80039     10.46111     11.25376         0.002067     -0.015987     -0.029780
      5.80039     12.39458      7.15225         0.001129      0.017220      0.034087
      3.89970     18.24457      9.87222        -0.002662      0.017729      0.007293
      3.90973      4.60523      8.52864        -0.007085      0.000614     -0.023849
      5.82966     18.24478     11.26583         0.001910      0.019016     -0.001566
      5.84365      4.60612      7.13801        -0.004099     -0.011559      0.010889
      3.86982      6.58515      9.87100         0.005732      0.002145      0.013236
      3.87062     16.26498      8.53240        -0.002900      0.010420     -0.015189
      5.80421      6.58657     11.26445        -0.000463      0.003348     -0.004518
      5.80455     16.26888      7.14073        -0.007194     -0.016435     -0.006247
      3.86693     14.32804      9.88659         0.001435     -0.035988      0.048110
      3.86693      8.52765      8.51942        -0.001588      0.008062     -0.036922
      5.80039     14.32804     11.25376        -0.001722     -0.027395     -0.037906
      5.80039      8.52765      7.15225         0.016222      0.015062      0.030617
      3.86693     10.46111     15.35526         0.001407     -0.014385      0.042285
      3.86693     12.39458     13.98809         0.001849      0.017328     -0.035936
      5.80039     10.46111      0.31642         0.003124     -0.005540     -0.040512
      5.80039     12.39458     12.62092         0.001212      0.013221      0.039949
      3.90159     18.24414     15.34576        -0.006361      0.027075     -0.006962
      3.90602      4.60698     13.99939        -0.000150     -0.013810     -0.018420
      5.83516     18.24441      0.32927        -0.007756      0.033316      0.012628
      5.83891      4.60758     12.60810         0.005700     -0.013328      0.012938
      3.87249      6.58596     15.34238        -0.000223      0.009064      0.003666
      3.86846     16.26735     14.00322        -0.006976     -0.015681     -0.020030
      5.80589      6.58710      0.32819         0.001524     -0.004151      0.008040
      5.80080     16.26625     12.60910         0.006446      0.005267      0.012008
      3.86693     14.32804     15.35526        -0.001652     -0.028842      0.057113
      3.86693      8.52765     13.98809         0.002373      0.014316     -0.038682
      5.80039     14.32804      0.31642         0.005764     -0.009955     -0.043617
      5.80039      8.52765     12.62092         0.002555      0.002715      0.040862
      7.45787     24.90498      8.58098         0.019568      0.033775      0.028809
      0.12332      3.29033      4.12113        -0.050477     -0.000670      0.037538
      2.05978      3.30220      0.59825        -0.033766      0.005192     -0.015249
      0.12282      3.30200      9.60546        -0.021697     -0.000621      0.017939
      2.05284      3.30634      6.05712        -0.008881     -0.001389      0.013616
      0.11803      3.30298     15.07468        -0.012704      0.008438      0.013909
      2.05572      3.30365     11.53025        -0.013112     -0.003283     -0.002468
      3.98269      3.30265      4.14368         0.003069      0.018463     -0.000984
      5.91676      3.30086      0.59445        -0.038291      0.000839     -0.031184
      3.98506      3.30179      9.60612        -0.013679      0.002322      0.022394
      5.92223      3.30193      6.06120        -0.011285      0.007693     -0.014974
      3.98507      3.30225     15.07674        -0.002101      0.015812     -0.009229
      5.92061      3.30280     11.53123        -0.020571      0.009192     -0.013805
      0.11567     19.55530      3.33660        -0.010573      0.000796     -0.007238
      2.05331     19.54804      6.87661        -0.003901      0.014509     -0.012037
      0.11194     19.55607      8.80941        -0.019982     -0.004362     -0.019912
      2.04858     19.54718     12.34163         0.006461     -0.012960     -0.015328
      0.11139     19.54517     14.26292         0.006789     -0.002883      0.015811
      2.04627     19.54632      1.40658         0.007881     -0.009008     -0.034155
      3.97591     19.54791      3.32559         0.028145     -0.011385      0.020499
      5.90973     19.55277      6.87230         0.018423     -0.004636     -0.020373
      3.97906     19.54856      8.79415         0.021401     -0.025785      0.033139
      5.90960     19.55182     12.34092         0.005835     -0.010929     -0.015490
      3.97962     19.54631     14.26498         0.009778     -0.009088      0.020199
      5.91402     19.54838      1.40790         0.009239     -0.012603     -0.022583
      7.09451      3.20284      4.76491         0.038791      0.025703     -0.007401
      1.29609      3.22173     -0.04551         0.023683      0.004410     -0.002045
      7.09815      3.22493     10.25670         0.012801      0.011446     -0.016224
      1.29116      3.22325      5.41182         0.010096      0.012937     -0.005896
      7.09167      3.22626     15.72354         0.020835      0.005484     -0.007111
      1.29635      3.22507     10.88040         0.014463      0.007656      0.005495
      3.22455      3.23296      4.79744         0.010233     -0.005273     -0.010783
      5.15896      3.22269     -0.05885         0.031196      0.011162      0.027549
      3.22687      3.22968     10.25953         0.027361      0.002571     -0.024225
      5.16189      3.22532      5.41230         0.006696      0.006549      0.006037
      3.22766      3.22801     15.72950         0.003769      0.002742     -0.004554
      5.16088      3.22350     10.88139         0.026003      0.010516      0.014229
      7.08973     19.63716      2.68860         0.008578     -0.020684      0.001625
      1.29349     19.63449      7.52254        -0.009308     -0.010143      0.006642
      7.08816     19.63211      8.15857         0.011378     -0.006970     -0.000326
      1.28854     19.62335     12.98988        -0.003188     -0.001512      0.008525
      7.08629     19.62311     13.61342        -0.004952     -0.007637     -0.005501
      1.28684     19.62743      2.05458        -0.003998     -0.011551      0.009832
      3.22018     19.61862      2.67089        -0.016646      0.000698     -0.002488
      5.15113     19.62951      7.52273         0.001367     -0.015190      0.005900
      3.22336     19.62161      8.13951        -0.018129      0.001695     -0.000363
      5.15301     19.62801     12.99394        -0.002372     -0.009024     -0.001136
      3.22213     19.62252     13.61302        -0.008102     -0.010414      0.001071
      5.15516     19.62605      2.05779        -0.005486     -0.011342     -0.000483
      6.96977     26.97411     10.43955         0.003454      0.008711     -0.013229
      5.40336     26.30493     10.96862        -0.032008     -0.024894     -0.009351
      6.86447     26.04736     11.95698         0.006238     -0.003931      0.025305
      6.69721     23.62095     11.87466         0.007513     -0.004351      0.021874
      5.22443     23.62164     10.87080        -0.033146      0.026674     -0.008616
      6.69545     22.78965     10.29870        -0.005130      0.012582     -0.001336
      6.60592     27.12812      7.06162         0.004099      0.002041      0.012917
      6.17566     26.33600      5.52270        -0.001769     -0.001800      0.041249
      4.95649     26.49264      6.81497        -0.025281     -0.015509      0.012092
      4.77294     23.81730      6.70669        -0.008725      0.018965      0.012246
      6.00673     23.91316      5.42212        -0.002013     -0.000708      0.068385
      6.31899     22.94455      6.88622         0.006406     -0.001060      0.014248
      0.58759     26.12449      8.54331        -0.000472     -0.011704     -0.003386
      0.41600     23.58947      8.44608         0.012075     -0.026972     -0.002785
      6.81435     24.88979     10.18990        -0.028347      0.006422      0.054130
      6.48255     25.02771      7.15485         0.004067      0.036903     -0.038043
      6.49169     26.10653     10.91777         0.030347     -0.035239     -0.063640
      6.32961     23.67981     10.83342         0.045512     -0.004153     -0.067674
      6.02992     26.30127      6.62052         0.018705     -0.022873     -0.018956
      5.86394     23.87746      6.52136        -0.018474     -0.017619     -0.068390
 -----------------------------------------------------------------------------------
    total drift:                               -0.012060      0.109325      0.120123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8007554688 eV

  energy  without entropy=     -902.8901049604  energy(sigma->0) =     -902.83053863
 
 d Force = 0.9920175E-03[ 0.129E-03, 0.186E-02]  d Energy = 0.9761107E-03 0.159E-04
 d Force =-0.8555531E+01[-0.852E+01,-0.859E+01]  d Ewald  =-0.8555528E+01-0.276E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  157(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.6387422E-03  (-0.3872628E-01)
 number of electron     595.9999770 magnetization 
 augmentation part       -4.7279048 magnetization 

  free energy =  -0.902801394076E+03  energy without entropy=  -0.902889002572E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  157(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.6840555E-03  (-0.7826223E-03)
 number of electron     595.9999770 magnetization 
 augmentation part       -4.7248176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7641
  0.7641

  free energy =  -0.902802078131E+03  energy without entropy=  -0.902894504670E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  157(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.3770382E-04  (-0.6663692E-04)
 number of electron     595.9999770 magnetization 
 augmentation part       -4.7286563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8571
  1.3321  0.3821

  free energy =  -0.902802040427E+03  energy without entropy=  -0.902887434130E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  157(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1299850E-03  (-0.2156924E-04)
 number of electron     595.9999770 magnetization 
 augmentation part       -4.7258648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2159
  2.3292  0.9867  0.3317

  free energy =  -0.902801910442E+03  energy without entropy=  -0.902892255273E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  157(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1563982E-05  (-0.1216906E-04)
 number of electron     595.9999770 magnetization 
 augmentation part       -4.7259102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1774
  2.3095  1.0353  1.0353  0.3296

  free energy =  -0.902801908878E+03  energy without entropy=  -0.902891010569E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  157(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.7212075E-06  (-0.2405237E-05)
 number of electron     595.9999770 magnetization 
 augmentation part       -4.7259102 magnetization 

  free energy =  -0.902801909600E+03  energy without entropy=  -0.902891143076E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6419       2 -87.6409       3 -87.6391       4 -87.6396       5 -88.0216
       6 -88.0200       7 -88.0217       8 -88.0165       9 -87.6284      10 -87.6274
      11 -87.6249      12 -87.6249      13 -87.6488      14 -87.6514      15 -87.6475
      16 -87.6495      17 -87.6406      18 -87.6413      19 -87.6400      20 -87.6394
      21 -88.0138      22 -88.0207      23 -88.0125      24 -88.0213      25 -87.6251
      26 -87.6259      27 -87.6246      28 -87.6241      29 -87.6511      30 -87.6481
      31 -87.6492      32 -87.6483      33 -87.6398      34 -87.6398      35 -87.6400
      36 -87.6400      37 -88.0192      38 -88.0154      39 -88.0206      40 -88.0183
      41 -87.6264      42 -87.6240      43 -87.6252      44 -87.6237      45 -87.6475
      46 -87.6495      47 -87.6485      48 -87.6497      49 -87.6397      50 -87.6396
      51 -87.6398      52 -87.6393      53 -88.0185      54 -88.0185      55 -88.0204
      56 -88.0202      57 -87.6239      58 -87.6246      59 -87.6248      60 -87.6247
      61 -87.6491      62 -87.6499      63 -87.6490      64 -87.6499      65 -87.6414
      66 -87.6405      67 -87.6402      68 -87.6403      69 -88.0153      70 -88.0200
      71 -88.0167      72 -88.0177      73 -87.6244      74 -87.6223      75 -87.6243
      76 -87.6257      77 -87.6497      78 -87.6503      79 -87.6503      80 -87.6494
      81 -87.6404      82 -87.6409      83 -87.6396      84 -87.6403      85 -88.0197
      86 -88.0192      87 -88.0194      88 -88.0180      89 -87.6253      90 -87.6229
      91 -87.6269      92 -87.6254      93 -87.6485      94 -87.6499      95 -87.6489
      96 -87.6506      97 -86.2387      98 -74.8265      99 -74.8257     100 -74.8210
     101 -74.8302     102 -74.8038     103 -74.8205     104 -74.8052     105 -74.8100
     106 -74.8101     107 -74.8045     108 -74.8116     109 -74.8166     110 -74.8176
     111 -74.8332     112 -74.8147     113 -74.8097     114 -74.8116     115 -74.8211
     116 -74.8078     117 -74.8102     118 -74.8033     119 -74.8136     120 -74.8108
     121 -74.8070     122 -38.2350     123 -38.2231     124 -38.2105     125 -38.2208
     126 -38.1969     127 -38.2060     128 -38.1714     129 -38.1896     130 -38.1896
     131 -38.1932     132 -38.1927     133 -38.2020     134 -38.2124     135 -38.2328
     136 -38.2205     137 -38.2000     138 -38.1999     139 -38.2089     140 -38.1843
     141 -38.1946     142 -38.1782     143 -38.1954     144 -38.1928     145 -38.1938
     146 -35.0091     147 -34.7097     148 -34.7885     149 -34.7816     150 -34.6958
     151 -34.9877     152 -34.9954     153 -34.7735     154 -34.6967     155 -34.6888
     156 -34.7640     157 -34.9832     158 -33.4769     159 -33.4995     160 -66.0536
     161 -66.0519     162 -52.1310     163 -52.1216     164 -52.1222     165 -52.1177
 
 
 
 E-fermi :   2.2610     XC(G=0):  -6.8050     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4921      2.00000
      2     -19.4911      2.00000
      3     -19.4637      2.00000
      4     -19.4617      2.00000
      5     -19.4608      2.00000
      6     -19.4604      2.00000
      7     -19.0125      2.00000
      8     -19.0098      2.00000
      9     -19.0083      2.00000
     10     -19.0077      2.00000
     11     -19.0061      2.00000
     12     -19.0053      2.00000
     13     -19.0051      2.00000
     14     -19.0032      2.00000
     15     -19.0022      2.00000
     16     -19.0010      2.00000
     17     -18.9992      2.00000
     18     -18.9969      2.00000
     19     -18.5978      2.00000
     20     -18.5965      2.00000
     21     -18.5956      2.00000
     22     -18.5918      2.00000
     23     -18.5560      2.00000
     24     -18.5531      2.00000
     25     -15.4492      2.00000
     26     -15.2115      2.00000
     27     -10.5483      2.00000
     28     -10.4877      2.00000
     29     -10.2348      2.00000
     30      -9.9010      2.00000
     31      -9.7655      2.00000
     32      -9.7646      2.00000
     33      -9.4518      2.00000
     34      -9.4506      2.00000
     35      -9.4380      2.00000
     36      -9.0333      2.00000
     37      -9.0327      2.00000
     38      -8.9225      2.00000
     39      -8.7628      2.00000
     40      -8.6135      2.00000
     41      -8.6131      2.00000
     42      -8.3948      2.00000
     43      -8.3945      2.00000
     44      -8.3490      2.00000
     45      -8.2797      2.00000
     46      -8.2787      2.00000
     47      -8.2580      2.00000
     48      -8.2573      2.00000
     49      -8.1290      2.00000
     50      -8.1189      2.00000
     51      -8.1177      2.00000
     52      -8.1176      2.00000
     53      -8.1169      2.00000
     54      -8.1061      2.00000
     55      -8.1052      2.00000
     56      -8.0381      2.00000
     57      -8.0369      2.00000
     58      -8.0212      2.00000
     59      -8.0187      2.00000
     60      -8.0184      2.00000
     61      -8.0172      2.00000
     62      -8.0166      2.00000
     63      -8.0161      2.00000
     64      -7.8098      2.00000
     65      -7.8074      2.00000
     66      -7.8072      2.00000
     67      -7.8067      2.00000
     68      -7.7841      2.00000
     69      -7.7815      2.00000
     70      -7.6783      2.00000
     71      -7.4284      2.00000
     72      -7.4279      2.00000
     73      -7.3922      2.00000
     74      -7.3915      2.00000
     75      -7.3903      2.00000
     76      -7.3895      2.00000
     77      -7.1941      2.00000
     78      -7.1889      2.00000
     79      -7.1834      2.00000
     80      -7.1786      2.00000
     81      -6.9910      2.00000
     82      -6.9887      2.00000
     83      -6.9714      2.00000
     84      -6.8757      2.00000
     85      -6.8738      2.00000
     86      -6.7731      2.00000
     87      -6.7725      2.00000
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    285       0.1070      2.00000
    286       0.1079      2.00000
    287       0.4315      2.00000
    288       0.4322      2.00000
    289       0.4333      2.00000
    290       0.4341      2.00000
    291       0.6045      2.00000
    292       0.6047      2.00000
    293       0.6053      2.00000
    294       0.6054      2.00000
    295       0.6510      2.00000
    296       0.6518      2.00000
    297       1.5233      2.00000
    298       2.1002      1.98213
    299       2.5041     -0.07089
    300       2.5044     -0.07090
    301       2.7672     -0.00202
    302       2.7688     -0.00194
    303       3.0207     -0.00000
    304       3.0211     -0.00000
    305       3.3167     -0.00000
    306       3.3179     -0.00000
    307       3.3260     -0.00000
    308       3.3268     -0.00000
    309       3.3270     -0.00000
    310       3.3279     -0.00000
    311       3.4253     -0.00000
    312       3.4260     -0.00000
    313       3.4262     -0.00000
    314       3.4277     -0.00000
    315       3.6461     -0.00000
    316       3.6474     -0.00000
    317       3.6676     -0.00000
    318       3.6680     -0.00000
    319       3.6686     -0.00000
    320       3.6702     -0.00000
    321       3.6975     -0.00000
    322       3.6992     -0.00000
    323       3.7002     -0.00000
    324       3.7021     -0.00000
    325       3.7833     -0.00000
    326       3.7838     -0.00000
    327       3.7848     -0.00000
    328       3.7866     -0.00000
    329       4.0717     -0.00000
    330       4.0729     -0.00000
    331       4.0731     -0.00000
    332       4.0742     -0.00000
    333       4.1182     -0.00000
    334       4.1193     -0.00000
    335       4.2140     -0.00000
    336       4.2158     -0.00000
    337       4.2272     -0.00000
    338       4.2275     -0.00000
    339       4.4032     -0.00000
    340       4.4034     -0.00000
    341       4.4043     -0.00000
    342       4.4057     -0.00000
    343       4.4986     -0.00000
    344       4.4997     -0.00000
    345       4.5002     -0.00000
    346       4.5010     -0.00000
    347       4.5022     -0.00000
    348       4.5030     -0.00000
    349       4.5534     -0.00000
    350       4.5537     -0.00000
    351       4.5539     -0.00000
    352       4.5558     -0.00000
    353       4.5940     -0.00000
    354       4.5971     -0.00000
    355       4.8303     -0.00000
    356       4.8328     -0.00000
    357       4.8338     -0.00000
    358       4.8341     -0.00000
    359       4.9597     -0.00000
    360       4.9620     -0.00000
    361       5.0007     -0.00000
    362       5.0015     -0.00000
    363       5.0017     -0.00000
    364       5.0020     -0.00000
    365       5.0059     -0.00000
    366       5.0074     -0.00000
    367       5.1323     -0.00000
    368       5.1345     -0.00000
    369       5.1355     -0.00000
    370       5.1360     -0.00000
    371       5.1529     -0.00000
    372       5.1562     -0.00000
    373       5.3196     -0.00000
    374       5.3239     -0.00000
    375       5.3642     -0.00000
    376       5.3660     -0.00000
    377       5.3666     -0.00000
    378       5.3668     -0.00000
    379       5.4212     -0.00000
    380       5.4229     -0.00000
    381       5.4234     -0.00000
    382       5.4241     -0.00000
    383       5.6575     -0.00000
    384       5.6577     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.415  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.415  36.862  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.934   0.000   0.000
 -0.000  -0.000   0.000   4.256   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
 -0.000  -0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.001   0.002   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23632.71827-33607.11906 23881.24487    47.06489   -47.51550    97.68803
  Hartree 30482.26901-24453.51638 29671.48828    30.81379   -45.73823    70.68906
  E(xc)   -2173.57763 -2176.91905 -2170.72042     0.06134     0.03468     0.06004
  Local  -61536.09173 50554.50523-60894.14155   -75.66763    94.41974  -166.52587
  n-local  2965.48509  2971.70540  2980.94276     0.39139    -0.04481     0.61117
  augment  -398.43236  -385.45029  -397.42531    -0.08652    -0.03896    -0.07274
  Kinetic  6759.43498  6812.06557  6614.95582    -2.31461    -1.21946    -2.44261
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.8433504    -22.3775727    -51.3045382      0.2626531     -0.1025513      0.0070832
  in kB       -2.5919138     -9.9259388    -22.7569681      0.1165041     -0.0454883      0.0031419
  external PRESSURE =     -11.7582736 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.302E-03 0.277E+02 0.169E+01   0.887E-03 -.276E+02 -.171E+01   0.147E-02 -.544E-01 0.575E-01   -.836E-05 -.187E-03 -.488E-04
   -.521E-02 -.160E+02 0.173E+01   0.437E-02 0.160E+02 -.171E+01   0.174E-02 0.573E-01 -.608E-01   0.451E-05 0.746E-04 -.319E-04
   0.149E-01 0.276E+02 0.158E+01   -.146E-01 -.275E+02 -.154E+01   0.142E-02 -.518E-01 -.744E-01   -.665E-04 -.111E-03 0.913E-05
   0.748E-02 -.164E+02 0.852E+00   -.822E-02 0.163E+02 -.884E+00   0.146E-02 0.584E-01 0.661E-01   -.452E-04 0.738E-04 -.395E-04
   0.154E+01 -.148E+03 -.357E+02   -.155E+01 0.147E+03 0.371E+02   -.233E-02 0.138E+01 -.135E+01   -.110E-03 0.370E-03 -.391E-04
   0.285E+01 0.163E+03 0.583E+02   -.281E+01 -.162E+03 -.597E+02   -.349E-01 -.134E+01 0.142E+01   0.664E-04 -.205E-03 0.957E-03
   0.243E+01 -.142E+03 0.652E+02   -.244E+01 0.141E+03 -.666E+02   -.724E-02 0.142E+01 0.135E+01   0.216E-03 0.113E-03 0.449E-04
   0.255E+01 0.166E+03 -.469E+02   -.259E+01 -.165E+03 0.482E+02   0.182E-01 -.140E+01 -.138E+01   0.331E-03 0.343E-03 0.385E-04
   0.155E+00 0.109E+03 0.650E+01   -.148E+00 -.109E+03 -.700E+01   -.965E-02 0.279E+00 0.529E+00   0.149E-03 0.176E-03 0.115E-03
   0.143E+00 -.100E+03 0.388E+01   -.122E+00 0.101E+03 -.335E+01   -.298E-01 -.305E+00 -.535E+00   0.153E-03 0.978E-04 -.503E-04
   0.424E+00 0.106E+03 0.176E+01   -.384E+00 -.107E+03 -.124E+01   -.342E-01 0.349E+00 -.522E+00   -.654E-05 -.237E-03 -.968E-04
   0.365E+00 -.103E+03 0.499E+01   -.336E+00 0.103E+03 -.553E+01   -.359E-01 -.345E+00 0.545E+00   -.141E-03 -.263E-04 0.262E-03
   0.111E-01 -.586E+02 0.354E+01   -.124E-01 0.585E+02 -.349E+01   0.608E-02 0.741E-01 -.142E-01   0.457E-04 0.326E-03 -.132E-03
   0.107E+00 0.714E+02 0.200E+01   -.101E+00 -.713E+02 -.206E+01   0.357E-02 -.644E-01 0.147E-01   0.187E-05 -.711E-04 0.558E-04
   0.227E-01 -.570E+02 0.339E+01   -.364E-01 0.569E+02 -.343E+01   0.119E-01 0.803E-01 0.107E-01   -.143E-04 0.388E-03 -.149E-04
   0.373E-01 0.720E+02 0.102E+01   -.571E-01 -.719E+02 -.976E+00   0.222E-01 -.647E-01 -.809E-02   -.479E-04 -.838E-04 -.441E-04
   -.519E-02 0.276E+02 -.810E+00   0.533E-02 -.276E+02 0.780E+00   0.300E-02 -.564E-01 0.653E-01   0.102E-04 -.134E-04 0.381E-04
   -.153E-01 -.141E+02 0.216E+00   0.149E-01 0.140E+02 -.189E+00   0.120E-02 0.620E-01 -.588E-01   -.114E-04 -.313E-04 0.961E-06
   -.519E-02 0.277E+02 -.141E+01   0.394E-03 -.277E+02 0.144E+01   0.588E-02 -.600E-01 -.650E-01   -.179E-04 -.253E-04 0.432E-04
   0.935E-02 -.143E+02 0.117E+01   -.866E-02 0.143E+02 -.121E+01   0.120E-02 0.582E-01 0.737E-01   -.311E-04 0.225E-04 0.167E-04
   0.558E+00 -.131E+03 -.573E+02   -.537E+00 0.130E+03 0.586E+02   -.329E-01 0.136E+01 -.135E+01   -.230E-03 0.876E-03 -.170E-03
   0.194E+01 0.150E+03 0.517E+02   -.195E+01 -.148E+03 -.530E+02   0.173E-01 -.141E+01 0.136E+01   -.144E-03 -.390E-03 0.146E-03
   0.143E+01 -.140E+03 0.388E+02   -.146E+01 0.138E+03 -.401E+02   0.229E-01 0.139E+01 0.133E+01   0.274E-04 0.662E-03 -.187E-03
   0.227E+01 0.152E+03 -.467E+02   -.226E+01 -.150E+03 0.480E+02   -.270E-01 -.144E+01 -.136E+01   0.112E-03 -.114E-03 -.563E-03
   0.248E+00 0.105E+03 -.112E-01   -.218E+00 -.105E+03 -.504E+00   -.311E-01 0.302E+00 0.539E+00   0.672E-04 0.430E-04 0.743E-04
   -.134E+00 -.890E+02 -.120E+01   0.154E+00 0.894E+02 0.173E+01   -.207E-01 -.301E+00 -.544E+00   -.117E-03 0.541E-03 -.298E-03
   0.284E+00 0.106E+03 -.587E+01   -.255E+00 -.107E+03 0.638E+01   -.277E-01 0.344E+00 -.528E+00   -.884E-04 0.740E-04 -.261E-04
   0.367E+00 -.907E+02 0.633E+01   -.329E+00 0.910E+02 -.687E+01   -.430E-01 -.348E+00 0.535E+00   -.326E-04 0.504E-03 -.388E-03
   -.429E-01 -.552E+02 -.161E+01   0.387E-01 0.551E+02 0.165E+01   0.575E-02 0.624E-01 0.260E-02   -.475E-04 -.438E-04 -.807E-04
   -.477E-02 0.689E+02 0.169E+00   -.137E-01 -.689E+02 -.223E+00   0.205E-01 -.653E-01 0.172E-01   0.288E-04 0.451E-04 -.644E-04
   -.740E-02 -.564E+02 -.286E+01   -.315E-02 0.563E+02 0.283E+01   0.111E-01 0.553E-01 -.455E-02   0.416E-04 -.784E-04 0.153E-05
   0.961E-01 0.693E+02 0.122E+01   -.945E-01 -.692E+02 -.118E+01   0.213E-02 -.869E-01 -.215E-01   -.182E-04 -.597E-04 -.343E-04
   -.508E-02 0.279E+02 -.975E+00   0.107E-02 -.278E+02 0.941E+00   0.469E-02 -.573E-01 0.760E-01   -.560E-05 -.121E-03 -.460E-05
   -.831E-02 -.157E+02 -.186E+01   0.763E-02 0.157E+02 0.189E+01   0.226E-02 0.598E-01 -.717E-01   0.197E-04 -.147E-03 0.970E-05
   0.771E-02 0.279E+02 -.630E-01   -.705E-02 -.278E+02 0.961E-01   0.345E-02 -.510E-01 -.733E-01   -.316E-04 -.133E-03 -.190E-04
   -.290E-02 -.151E+02 -.211E+01   0.634E-03 0.151E+02 0.208E+01   0.375E-02 0.564E-01 0.751E-01   0.273E-08 -.134E-03 0.143E-04
   0.205E+01 -.160E+03 -.604E+02   -.206E+01 0.158E+03 0.618E+02   0.176E-02 0.143E+01 -.131E+01   -.171E-03 -.360E-03 0.220E-03
   0.220E+01 0.163E+03 0.433E+02   -.218E+01 -.161E+03 -.446E+02   -.194E-01 -.138E+01 0.132E+01   -.210E-03 0.472E-03 0.869E-04
   0.256E+01 -.162E+03 0.505E+02   -.255E+01 0.161E+03 -.518E+02   -.102E-01 0.145E+01 0.134E+01   -.143E-03 -.560E-05 0.144E-03
   0.242E+01 0.159E+03 -.605E+02   -.242E+01 -.158E+03 0.619E+02   -.480E-02 -.142E+01 -.134E+01   -.744E-04 0.291E-03 -.276E-03
   0.217E+00 0.112E+03 -.262E+00   -.193E+00 -.112E+03 -.266E+00   -.280E-01 0.318E+00 0.534E+00   0.363E-04 0.216E-03 -.156E-03
   0.122E+00 -.991E+02 -.860E+01   -.967E-01 0.994E+02 0.915E+01   -.288E-01 -.324E+00 -.568E+00   0.107E-03 0.479E-03 0.191E-03
   0.388E+00 0.112E+03 -.210E+01   -.356E+00 -.113E+03 0.262E+01   -.308E-01 0.328E+00 -.537E+00   0.646E-04 0.207E-03 0.141E-03
   0.163E+00 -.957E+02 -.533E+01   -.137E+00 0.960E+02 0.478E+01   -.254E-01 -.329E+00 0.563E+00   0.692E-04 0.475E-03 0.522E-04
   -.104E-01 -.608E+02 -.227E+01   -.878E-03 0.607E+02 0.230E+01   0.112E-01 0.494E-01 0.179E-01   0.498E-04 0.540E-04 0.217E-03
   0.513E-01 0.715E+02 -.200E+01   -.518E-01 -.714E+02 0.195E+01   0.633E-02 -.804E-01 0.106E-01   0.938E-05 0.120E-04 0.837E-04
   0.405E-01 -.614E+02 -.253E+00   -.461E-01 0.614E+02 0.212E+00   0.523E-02 0.749E-01 -.577E-02   -.140E-04 0.227E-03 0.182E-03
   0.134E-01 0.707E+02 -.239E+01   -.244E-01 -.706E+02 0.244E+01   0.129E-01 -.962E-01 -.100E-01   -.325E-04 0.434E-04 0.763E-04
   0.511E-02 0.276E+02 0.168E+01   -.618E-02 -.276E+02 -.171E+01   0.326E-02 -.467E-01 0.650E-01   0.481E-05 -.215E-04 0.417E-04
   0.680E-02 -.160E+02 0.174E+01   -.681E-02 0.160E+02 -.170E+01   0.135E-02 0.595E-01 -.653E-01   0.171E-06 0.539E-04 -.861E-04
   -.124E-01 0.276E+02 0.157E+01   0.953E-02 -.275E+02 -.154E+01   0.395E-02 -.544E-01 -.713E-01   0.549E-04 -.116E-03 0.451E-04
   -.753E-02 -.164E+02 0.853E+00   0.635E-02 0.163E+02 -.887E+00   0.198E-02 0.586E-01 0.669E-01   0.473E-04 0.422E-04 -.601E-04
   0.332E+01 -.149E+03 -.363E+02   -.332E+01 0.147E+03 0.376E+02   -.150E-01 0.141E+01 -.129E+01   -.705E-04 0.541E-03 0.266E-03
   0.237E+01 0.163E+03 0.590E+02   -.236E+01 -.162E+03 -.604E+02   -.625E-02 -.139E+01 0.131E+01   -.222E-03 -.231E-03 0.541E-03
   0.276E+01 -.139E+03 0.659E+02   -.275E+01 0.137E+03 -.672E+02   -.774E-02 0.139E+01 0.134E+01   -.336E-04 0.671E-03 0.437E-03
   0.274E+01 0.166E+03 -.471E+02   -.271E+01 -.165E+03 0.485E+02   -.160E-01 -.137E+01 -.133E+01   -.387E-03 0.107E-03 -.909E-04
   0.186E+00 0.108E+03 0.641E+01   -.167E+00 -.109E+03 -.692E+01   -.202E-01 0.311E+00 0.502E+00   -.189E-03 -.331E-03 0.137E-03
   0.378E+00 -.100E+03 0.390E+01   -.348E+00 0.100E+03 -.337E+01   -.353E-01 -.341E+00 -.527E+00   -.182E-03 0.196E-03 0.892E-04
   -.818E-02 0.106E+03 0.176E+01   0.110E-01 -.107E+03 -.125E+01   -.717E-02 0.330E+00 -.501E+00   -.473E-05 -.789E-04 0.969E-04
   0.116E+00 -.102E+03 0.502E+01   -.106E+00 0.103E+03 -.555E+01   -.187E-01 -.339E+00 0.530E+00   0.138E-03 0.553E-04 0.145E-03
   0.589E-01 -.586E+02 0.350E+01   -.677E-01 0.585E+02 -.346E+01   0.851E-02 0.875E-01 -.938E-02   -.438E-04 0.338E-03 0.847E-05
   0.978E-01 0.714E+02 0.209E+01   -.927E-01 -.714E+02 -.214E+01   0.433E-02 -.715E-01 0.583E-02   -.302E-04 -.318E-04 -.275E-03
   0.162E-01 -.569E+02 0.343E+01   -.217E-01 0.568E+02 -.347E+01   0.866E-02 0.803E-01 0.599E-02   0.306E-04 0.346E-03 0.794E-04
   -.250E-02 0.721E+02 0.101E+01   -.147E-01 -.720E+02 -.967E+00   0.182E-01 -.766E-01 -.114E-01   0.454E-04 -.681E-04 -.921E-04
   0.610E-02 0.276E+02 -.809E+00   -.666E-02 -.276E+02 0.780E+00   0.384E-02 -.648E-01 0.623E-01   -.132E-04 -.324E-05 0.530E-04
   0.142E-01 -.141E+02 0.214E+00   -.166E-01 0.140E+02 -.183E+00   0.312E-02 0.566E-01 -.610E-01   0.189E-04 -.664E-04 -.225E-04
   0.868E-03 0.277E+02 -.141E+01   -.189E-02 -.276E+02 0.145E+01   0.294E-02 -.592E-01 -.639E-01   0.219E-04 0.134E-04 0.401E-04
   -.789E-02 -.143E+02 0.118E+01   0.695E-02 0.143E+02 -.121E+01   0.204E-02 0.617E-01 0.702E-01   0.304E-04 0.276E-04 -.186E-05
   0.449E+01 -.134E+03 -.580E+02   -.449E+01 0.132E+03 0.593E+02   -.999E-02 0.142E+01 -.130E+01   0.128E-03 0.928E-03 -.542E-04
   0.271E+01 0.150E+03 0.517E+02   -.272E+01 -.149E+03 -.530E+02   0.100E-01 -.139E+01 0.130E+01   -.196E-03 -.403E-03 0.698E-04
   0.370E+01 -.136E+03 0.378E+02   -.367E+01 0.134E+03 -.392E+02   -.262E-01 0.141E+01 0.134E+01   0.750E-04 0.104E-02 -.103E-03
   0.274E+01 0.150E+03 -.464E+02   -.270E+01 -.149E+03 0.478E+02   -.533E-01 -.138E+01 -.130E+01   0.488E-04 -.132E-03 -.476E-03
   0.416E+00 0.105E+03 0.298E-01   -.377E+00 -.105E+03 -.539E+00   -.312E-01 0.310E+00 0.525E+00   -.139E-03 -.367E-04 -.534E-04
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 -----------------------------------------------------------------------------------------------
   0.466E+03 -.681E+00 -.123E+01   0.490E-12 -.260E-11 -.156E-12   -.466E+03 0.803E+00 0.136E+01   -.159E-01 -.999E-02 -.158E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002111     -0.003837      0.036719
      0.00000     12.39458      3.05075         0.000972      0.015861     -0.037823
      1.93346     10.46111      5.78509         0.001662     -0.013857     -0.037048
      1.93346     12.39458      1.68358         0.000744      0.016816      0.033047
      0.03484     18.24974      4.41149        -0.006214      0.010787     -0.010102
      0.03806      4.60118      3.05239        -0.000394      0.002040      0.015026
      1.96992     18.24648      5.79561        -0.015295     -0.005245      0.009584
      1.97651      4.60796      1.67505        -0.020882     -0.016820     -0.012062
      0.01244      6.58267      4.39793        -0.002935     -0.008618      0.027133
      0.00606     16.27025      3.06717        -0.008910     -0.008805     -0.014511
      1.94366      6.58608      5.79608         0.005641      0.015224     -0.000401
      1.93695     16.26842      1.67023        -0.006975     -0.021746      0.004899
      0.00000     14.32804      4.41792         0.004884     -0.011298      0.040388
      0.00000      8.52765      3.05075         0.009567      0.019472     -0.048013
      1.93346     14.32804      5.78509        -0.001721     -0.012899     -0.034437
      1.93346      8.52765      1.68358         0.002527      0.024777      0.038381
      0.00000     10.46111      9.88659         0.003215     -0.015734      0.034405
      0.00000     12.39458      8.51942         0.000831      0.014438     -0.032345
      1.93346     10.46111     11.25376         0.001133     -0.016961     -0.030107
      1.93346     12.39458      7.15225         0.001929      0.017924      0.033432
      0.03154     18.24692      9.88136        -0.011929     -0.000940     -0.005781
      0.04218      4.60515      8.52701        -0.000107     -0.004918      0.003495
      1.96771     18.24394     11.26231        -0.001669      0.012093      0.010760
      1.97620      4.60746      7.13961        -0.012622     -0.005587     -0.004883
      0.00450      6.58495      9.86973        -0.001639     -0.001058      0.023336
      0.00354     16.26900      8.53524        -0.000934      0.009110     -0.013154
      1.93682      6.58517     11.26681         0.001414      0.011899     -0.013988
      1.93664     16.26928      7.14033        -0.004861     -0.030023      0.000698
      0.00000     14.32804      9.88659         0.001563     -0.023030      0.044214
      0.00000      8.52765      8.51942         0.002094      0.018409     -0.037055
      1.93346     14.32804     11.25376         0.000642     -0.027564     -0.035057
      1.93346      8.52765      7.15225         0.003775      0.017118      0.026547
      0.00000     10.46111     15.35526         0.000750     -0.014630      0.041266
      0.00000     12.39458     13.98809         0.001671      0.018060     -0.035279
      1.93346     10.46111      0.31642         0.004153     -0.005982     -0.041025
      1.93346     12.39458     12.62092         0.001553      0.013078      0.039111
      0.03227     18.24440     15.34483        -0.004088      0.016967     -0.011692
      0.03933      4.60739     13.99703        -0.006774     -0.013603     -0.001634
      1.96642     18.24435      0.32528        -0.001072      0.023552      0.015926
      1.97328      4.60609     12.60974        -0.002766     -0.007127      0.003633
      0.00718      6.58591     15.34251        -0.003701      0.000801      0.005576
      0.00225     16.26727     14.00197        -0.003383     -0.012405     -0.018144
      1.94005      6.58609      0.33141         0.001288      0.009959     -0.011714
      1.93607     16.26734     12.60774         0.000403     -0.007203      0.013258
      0.00000     14.32804     15.35526         0.000059     -0.029671      0.050744
      0.00000      8.52765     13.98809         0.005955      0.016500     -0.034422
      1.93346     14.32804      0.31642        -0.000364     -0.014624     -0.046901
      1.93346      8.52765     12.62092         0.001870      0.004728      0.041536
      3.86693     10.46111      4.41792         0.002253     -0.001823      0.031616
      3.86693     12.39458      3.05075         0.001412      0.014872     -0.033215
      5.80039     10.46111      5.78509         0.001183     -0.013229     -0.037682
      5.80039     12.39458      1.68358         0.000908      0.016294      0.032047
      3.90089     18.24572      4.40450        -0.011523      0.014670      0.001483
      3.90646      4.60630      3.06650        -0.004262     -0.002011     -0.006200
      5.83192     18.24746      5.79449         0.010939      0.013988      0.022920
      5.83419      4.60531      1.67094         0.016151     -0.009755     -0.005100
      3.88000      6.58828      4.40672        -0.001331     -0.005248     -0.006086
      3.87074     16.26786      3.06223        -0.004905     -0.020157      0.001609
      5.81520      6.58665      5.79585        -0.004297      0.005037      0.003108
      5.80625     16.26725      1.67307        -0.008922     -0.011402     -0.006219
      3.86693     14.32804      4.41792        -0.000202     -0.006552      0.032623
      3.86693      8.52765      3.05075         0.009514      0.022613     -0.037878
      5.80039     14.32804      5.78509         0.003337     -0.011099     -0.038065
      5.80039      8.52765      1.68358         0.001116      0.020830      0.034627
      3.86693     10.46111      9.88659         0.003327     -0.014970      0.032920
      3.86693     12.39458      8.51942         0.000798      0.013239     -0.030880
      5.80039     10.46111     11.25376         0.002005     -0.015951     -0.029638
      5.80039     12.39458      7.15225         0.001198      0.017120      0.033993
      3.89979     18.24488      9.87242        -0.007393      0.009748      0.007142
      3.90934      4.60483      8.52850        -0.002794     -0.004542     -0.015347
      5.82959     18.24500     11.26545         0.003595      0.012973     -0.000280
      5.84370      4.60622      7.13832        -0.008024     -0.012567      0.005760
      3.86963      6.58485      9.87075         0.007355      0.003357      0.014720
      3.87101     16.26536      8.53222        -0.005613      0.008125     -0.012401
      5.80415      6.58639     11.26421        -0.000907      0.005697     -0.002568
      5.80468     16.26885      7.14051        -0.007740     -0.015503     -0.007683
      3.86693     14.32804      9.88659         0.001572     -0.033737      0.046404
      3.86693      8.52765      8.51942        -0.001668      0.007458     -0.036831
      5.80039     14.32804     11.25376        -0.001449     -0.026160     -0.037254
      5.80039      8.52765      7.15225         0.015020      0.015793      0.030531
      3.86693     10.46111     15.35526         0.001402     -0.014390      0.042525
      3.86693     12.39458     13.98809         0.001876      0.017532     -0.036219
      5.80039     10.46111      0.31642         0.003214     -0.005542     -0.040333
      5.80039     12.39458     12.62092         0.001306      0.013316      0.039998
      3.90137     18.24418     15.34563        -0.007817      0.025173     -0.000479
      3.90598      4.60724     13.99940        -0.001082     -0.018595     -0.016001
      5.83497     18.24475      0.32911        -0.008648      0.023788      0.012310
      5.83878      4.60774     12.60834         0.005436     -0.017287      0.004134
      3.87243      6.58614     15.34225         0.000702      0.009319      0.007056
      3.86877     16.26736     14.00362        -0.005119     -0.015122     -0.025716
      5.80563      6.58723      0.32859         0.003175     -0.006989      0.005414
      5.80112     16.26664     12.60884         0.004396      0.001783      0.015389
      3.86693     14.32804     15.35526        -0.001361     -0.030465      0.058252
      3.86693      8.52765     13.98809         0.002378      0.015953     -0.039508
      5.80039     14.32804      0.31642         0.005691     -0.010103     -0.043331
      5.80039      8.52765     12.62092         0.002435      0.001101      0.039202
      7.46183     24.90422      8.58046         0.000659      0.038888      0.015581
      0.12318      3.29064      4.12218        -0.025654      0.006280      0.008567
      2.05993      3.30298      0.59767        -0.020138      0.006685      0.001895
      0.12251      3.30180      9.60592        -0.002246      0.008643     -0.006466
      2.05303      3.30695      6.05650        -0.011686     -0.003958      0.014809
      0.11781      3.30346     15.07509        -0.003508      0.011126      0.000815
      2.05553      3.30381     11.53017        -0.009551     -0.000035      0.007360
      3.98237      3.30227      4.14356         0.005837      0.017989     -0.003328
      5.91651      3.30132      0.59373        -0.017290      0.007648     -0.004153
      3.98438      3.30113      9.60622         0.003260      0.010822      0.001537
      5.92240      3.30273      6.06067        -0.010240      0.005544     -0.009284
      3.98537      3.30232     15.07660        -0.004472      0.017868     -0.012455
      5.92063      3.30309     11.53092        -0.011291      0.012435      0.001249
      0.11535     19.55508      3.33574        -0.005794     -0.000295     -0.001236
      2.05350     19.54726      6.87655        -0.010749      0.018472     -0.005357
      0.11162     19.55577      8.80927        -0.012408     -0.003247     -0.014526
      2.04836     19.54685     12.34135        -0.001308     -0.004632     -0.004022
      0.11096     19.54483     14.26271         0.001913     -0.000603      0.008858
      2.04617     19.54592      1.40690        -0.006608     -0.002299     -0.020700
      3.97549     19.54812      3.32569         0.015614     -0.002542      0.003204
      5.90984     19.55188      6.87207         0.004924      0.008206     -0.003235
      3.97871     19.54857      8.79466         0.010774     -0.016023      0.013482
      5.90953     19.55159     12.34065        -0.001098     -0.003698     -0.004852
      3.97936     19.54621     14.26505         0.003362     -0.003807      0.009564
      5.91408     19.54782      1.40831        -0.002683     -0.003411     -0.011456
      7.09460      3.20307      4.76492         0.015605      0.023740      0.012348
      1.29625      3.22194     -0.04518         0.009433      0.003751     -0.014513
      7.09852      3.22509     10.25705        -0.005359      0.010547     -0.003109
      1.29073      3.22335      5.41180         0.013594      0.014371     -0.004822
      7.09160      3.22685     15.72366         0.011714      0.004440      0.000288
      1.29639      3.22491     10.88032         0.010010      0.008753      0.003216
      3.22476      3.23211      4.79788         0.007725     -0.002362     -0.011903
      5.15908      3.22308     -0.05886         0.011619      0.009621      0.010988
      3.22684      3.22905     10.25950         0.011987      0.002556     -0.012082
      5.16223      3.22576      5.41180         0.003116      0.007176      0.004732
      3.22784      3.22774     15.72917         0.004085      0.003972     -0.004848
      5.16114      3.22295     10.88153         0.015658      0.011425      0.007079
      7.08914     19.63673      2.68814         0.005563     -0.020693     -0.001590
      1.29323     19.63428      7.52211        -0.004006     -0.011319      0.003277
      7.08795     19.63189      8.15869         0.005872     -0.007838     -0.004563
      1.28805     19.62379     12.98959         0.004471     -0.004460      0.002154
      7.08582     19.62254     13.61282         0.001636     -0.008967      0.001140
      1.28596     19.62771      2.05476         0.010171     -0.014759     -0.000908
      3.21948     19.61941      2.67057        -0.003751     -0.003095      0.008827
      5.15065     19.62915      7.52229         0.013139     -0.016219     -0.001685
      3.22295     19.62180      8.13936        -0.005632     -0.001861      0.011609
      5.15264     19.62823     12.99364         0.004554     -0.010864     -0.006780
      3.22159     19.62287     13.61311        -0.000710     -0.012579      0.006714
      5.15466     19.62644      2.05803         0.005000     -0.014630     -0.009309
      6.97050     26.97376     10.43717         0.011373      0.016567     -0.021666
      5.40233     26.30378     10.96121        -0.011028     -0.024709     -0.010898
      6.86039     26.04801     11.95533         0.001033      0.000580      0.005797
      6.69303     23.61997     11.87285         0.003392     -0.007895      0.001880
      5.22373     23.62237     10.86340        -0.008694      0.022587     -0.011240
      6.69643     22.78930     10.29621         0.006517     -0.006172     -0.016655
      6.60611     27.12780      7.06453         0.003328      0.000302      0.009851
      6.17222     26.33718      5.52611        -0.000581      0.003167      0.019849
      4.95620     26.49146      6.82156        -0.012090     -0.017330      0.008765
      4.77269     23.81800      6.71275        -0.008946      0.018445      0.010723
      6.00292     23.91229      5.42530         0.000225     -0.003284      0.028713
      6.31878     22.94412      6.88844         0.003566      0.004542      0.009481
      0.59211     26.12298      8.54218         0.000714     -0.008162     -0.002359
      0.42057     23.58924      8.44498         0.010486     -0.028606     -0.002334
      6.81692     24.88927     10.18937         0.002635     -0.000489      0.001704
      6.48470     25.02777      7.15437         0.021872      0.001195     -0.004791
      6.49180     26.10628     10.91377        -0.006330     -0.037935     -0.008380
      6.33005     23.67909     10.82921         0.002710      0.020466     -0.007940
      6.02973     26.30096      6.62363        -0.005257     -0.004191     -0.006956
      5.86309     23.87698      6.52353        -0.011843     -0.007852     -0.022065
 -----------------------------------------------------------------------------------
    total drift:                               -0.011234      0.112644      0.117035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8019095996 eV

  energy  without entropy=     -902.8911430756  energy(sigma->0) =     -902.83165409
 
 d Force = 0.1157874E-02[ 0.790E-03, 0.153E-02]  d Energy = 0.1154131E-02 0.374E-05
 d Force =-0.5454492E+01[-0.545E+01,-0.546E+01]  d Ewald  =-0.5454493E+01 0.464E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001154  1 .order   -0.001158   -0.001526   -0.000790
  (g-gl).g = 0.409E-02      g.g   = 0.467E-02  gl.gl    = 0.313E-02
 g(Force)  = 0.467E-02   g(Stress)= 0.000E+00 ortho     = 0.149E-03
 gamma     =   1.30495
 trial     =   0.31390
 opt step  =   0.65119  (harmonic =   0.65119) maximal distance =0.01365572
 next E    =  -902.802338   (d E  =  -0.00158)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  158(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1671212E-03  (-0.4471256E-01)
 number of electron     595.9999772 magnetization 
 augmentation part       -4.7270713 magnetization 

  free energy =  -0.902801741757E+03  energy without entropy=  -0.902889156770E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  158(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.7912103E-03  (-0.9056861E-03)
 number of electron     595.9999772 magnetization 
 augmentation part       -4.7237897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7611
  0.7611

  free energy =  -0.902802532968E+03  energy without entropy=  -0.902895140870E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  158(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.4634559E-04  (-0.7693754E-04)
 number of electron     595.9999772 magnetization 
 augmentation part       -4.7278598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8534
  1.3251  0.3817

  free energy =  -0.902802486622E+03  energy without entropy=  -0.902887519895E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  158(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1494231E-03  (-0.2475530E-04)
 number of electron     595.9999772 magnetization 
 augmentation part       -4.7248910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2110
  2.3168  0.9847  0.3315

  free energy =  -0.902802337199E+03  energy without entropy=  -0.902892704504E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  158(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1392225E-05  (-0.1453410E-04)
 number of electron     595.9999772 magnetization 
 augmentation part       -4.7249170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1728
  2.3045  1.0288  1.0288  0.3292

  free energy =  -0.902802335807E+03  energy without entropy=  -0.902891356939E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  158(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.7531635E-06  (-0.2878530E-05)
 number of electron     595.9999772 magnetization 
 augmentation part       -4.7249170 magnetization 

  free energy =  -0.902802336560E+03  energy without entropy=  -0.902891502807E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6407       2 -87.6398       3 -87.6379       4 -87.6386       5 -88.0215
       6 -88.0213       7 -88.0209       8 -88.0169       9 -87.6280      10 -87.6261
      11 -87.6242      12 -87.6235      13 -87.6478      14 -87.6504      15 -87.6466
      16 -87.6485      17 -87.6396      18 -87.6402      19 -87.6390      20 -87.6384
      21 -88.0138      22 -88.0208      23 -88.0120      24 -88.0208      25 -87.6242
      26 -87.6255      27 -87.6235      28 -87.6236      29 -87.6502      30 -87.6472
      31 -87.6482      32 -87.6472      33 -87.6388      34 -87.6388      35 -87.6390
      36 -87.6389      37 -88.0182      38 -88.0143      39 -88.0200      40 -88.0175
      41 -87.6257      42 -87.6231      43 -87.6247      44 -87.6227      45 -87.6465
      46 -87.6486      47 -87.6472      48 -87.6487      49 -87.6387      50 -87.6387
      51 -87.6387      52 -87.6381      53 -88.0174      54 -88.0185      55 -88.0194
      56 -88.0210      57 -87.6235      58 -87.6233      59 -87.6242      60 -87.6233
      61 -87.6481      62 -87.6491      63 -87.6480      64 -87.6487      65 -87.6404
      66 -87.6395      67 -87.6392      68 -87.6392      69 -88.0146      70 -88.0199
      71 -88.0164      72 -88.0173      73 -87.6236      74 -87.6219      75 -87.6232
      76 -87.6248      77 -87.6489      78 -87.6492      79 -87.6494      80 -87.6482
      81 -87.6395      82 -87.6399      83 -87.6386      84 -87.6393      85 -88.0190
      86 -88.0183      87 -88.0187      88 -88.0172      89 -87.6247      90 -87.6220
      91 -87.6264      92 -87.6247      93 -87.6475      94 -87.6491      95 -87.6475
      96 -87.6496      97 -86.2443      98 -74.8266      99 -74.8250     100 -74.8186
     101 -74.8288     102 -74.8008     103 -74.8173     104 -74.8035     105 -74.8085
     106 -74.8075     107 -74.8031     108 -74.8089     109 -74.8147     110 -74.8181
     111 -74.8340     112 -74.8148     113 -74.8102     114 -74.8107     115 -74.8213
     116 -74.8085     117 -74.8121     118 -74.8034     119 -74.8152     120 -74.8115
     121 -74.8083     122 -38.2437     123 -38.2278     124 -38.2147     125 -38.2172
     126 -38.1971     127 -38.2047     128 -38.1691     129 -38.1958     130 -38.1934
     131 -38.1938     132 -38.1906     133 -38.2049     134 -38.2130     135 -38.2321
     136 -38.2240     137 -38.1978     138 -38.1965     139 -38.2021     140 -38.1787
     141 -38.1935     142 -38.1732     143 -38.1946     144 -38.1913     145 -38.1911
     146 -35.0189     147 -34.7036     148 -34.7830     149 -34.7766     150 -34.6889
     151 -35.0027     152 -34.9961     153 -34.7794     154 -34.6917     155 -34.6926
     156 -34.7796     157 -34.9854     158 -33.4831     159 -33.5072     160 -66.0592
     161 -66.0525     162 -52.1357     163 -52.1264     164 -52.1229     165 -52.1196
 
 
 
 E-fermi :   2.2621     XC(G=0):  -6.8048     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4918      2.00000
      2     -19.4911      2.00000
      3     -19.4634      2.00000
      4     -19.4618      2.00000
      5     -19.4606      2.00000
      6     -19.4603      2.00000
      7     -19.0136      2.00000
      8     -19.0105      2.00000
      9     -19.0090      2.00000
     10     -19.0065      2.00000
     11     -19.0054      2.00000
     12     -19.0050      2.00000
     13     -19.0038      2.00000
     14     -19.0033      2.00000
     15     -19.0018      2.00000
     16     -19.0002      2.00000
     17     -18.9989      2.00000
     18     -18.9950      2.00000
     19     -18.5970      2.00000
     20     -18.5965      2.00000
     21     -18.5944      2.00000
     22     -18.5914      2.00000
     23     -18.5547      2.00000
     24     -18.5530      2.00000
     25     -15.4563      2.00000
     26     -15.2185      2.00000
     27     -10.5546      2.00000
     28     -10.4930      2.00000
     29     -10.2338      2.00000
     30      -9.9003      2.00000
     31      -9.7645      2.00000
     32      -9.7637      2.00000
     33      -9.4511      2.00000
     34      -9.4499      2.00000
     35      -9.4375      2.00000
     36      -9.0329      2.00000
     37      -9.0323      2.00000
     38      -8.9224      2.00000
     39      -8.7610      2.00000
     40      -8.6134      2.00000
     41      -8.6129      2.00000
     42      -8.3938      2.00000
     43      -8.3936      2.00000
     44      -8.3487      2.00000
     45      -8.2790      2.00000
     46      -8.2785      2.00000
     47      -8.2572      2.00000
     48      -8.2565      2.00000
     49      -8.1279      2.00000
     50      -8.1185      2.00000
     51      -8.1172      2.00000
     52      -8.1171      2.00000
     53      -8.1163      2.00000
     54      -8.1053      2.00000
     55      -8.1043      2.00000
     56      -8.0380      2.00000
     57      -8.0364      2.00000
     58      -8.0211      2.00000
     59      -8.0183      2.00000
     60      -8.0177      2.00000
     61      -8.0172      2.00000
     62      -8.0166      2.00000
     63      -8.0158      2.00000
     64      -7.8096      2.00000
     65      -7.8075      2.00000
     66      -7.8067      2.00000
     67      -7.8066      2.00000
     68      -7.7843      2.00000
     69      -7.7814      2.00000
     70      -7.6777      2.00000
     71      -7.4282      2.00000
     72      -7.4275      2.00000
     73      -7.3917      2.00000
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    271      -0.2517      2.00000
    272      -0.2511      2.00000
    273      -0.1555      2.00000
    274      -0.1543      2.00000
    275      -0.0918      2.00000
    276      -0.0909      2.00000
    277      -0.0619      2.00000
    278      -0.0609      2.00000
    279       0.0268      2.00000
    280       0.0272      2.00000
    281       0.0276      2.00000
    282       0.0288      2.00000
    283       0.1061      2.00000
    284       0.1069      2.00000
    285       0.1078      2.00000
    286       0.1088      2.00000
    287       0.4323      2.00000
    288       0.4329      2.00000
    289       0.4343      2.00000
    290       0.4347      2.00000
    291       0.6055      2.00000
    292       0.6056      2.00000
    293       0.6062      2.00000
    294       0.6064      2.00000
    295       0.6521      2.00000
    296       0.6527      2.00000
    297       1.5212      2.00000
    298       2.1015      1.98158
    299       2.5047     -0.07088
    300       2.5051     -0.07089
    301       2.7681     -0.00202
    302       2.7695     -0.00196
    303       3.0214     -0.00000
    304       3.0216     -0.00000
    305       3.3180     -0.00000
    306       3.3189     -0.00000
    307       3.3268     -0.00000
    308       3.3277     -0.00000
    309       3.3277     -0.00000
    310       3.3285     -0.00000
    311       3.4263     -0.00000
    312       3.4271     -0.00000
    313       3.4272     -0.00000
    314       3.4285     -0.00000
    315       3.6472     -0.00000
    316       3.6485     -0.00000
    317       3.6683     -0.00000
    318       3.6689     -0.00000
    319       3.6695     -0.00000
    320       3.6712     -0.00000
    321       3.6988     -0.00000
    322       3.7006     -0.00000
    323       3.7012     -0.00000
    324       3.7034     -0.00000
    325       3.7839     -0.00000
    326       3.7845     -0.00000
    327       3.7852     -0.00000
    328       3.7869     -0.00000
    329       4.0724     -0.00000
    330       4.0737     -0.00000
    331       4.0741     -0.00000
    332       4.0748     -0.00000
    333       4.1186     -0.00000
    334       4.1198     -0.00000
    335       4.2151     -0.00000
    336       4.2167     -0.00000
    337       4.2280     -0.00000
    338       4.2284     -0.00000
    339       4.4038     -0.00000
    340       4.4041     -0.00000
    341       4.4051     -0.00000
    342       4.4063     -0.00000
    343       4.4996     -0.00000
    344       4.5006     -0.00000
    345       4.5010     -0.00000
    346       4.5019     -0.00000
    347       4.5031     -0.00000
    348       4.5039     -0.00000
    349       4.5541     -0.00000
    350       4.5543     -0.00000
    351       4.5546     -0.00000
    352       4.5564     -0.00000
    353       4.5950     -0.00000
    354       4.5980     -0.00000
    355       4.8312     -0.00000
    356       4.8337     -0.00000
    357       4.8347     -0.00000
    358       4.8349     -0.00000
    359       4.9602     -0.00000
    360       4.9625     -0.00000
    361       5.0016     -0.00000
    362       5.0024     -0.00000
    363       5.0027     -0.00000
    364       5.0030     -0.00000
    365       5.0071     -0.00000
    366       5.0086     -0.00000
    367       5.1335     -0.00000
    368       5.1357     -0.00000
    369       5.1364     -0.00000
    370       5.1369     -0.00000
    371       5.1544     -0.00000
    372       5.1576     -0.00000
    373       5.3205     -0.00000
    374       5.3244     -0.00000
    375       5.3653     -0.00000
    376       5.3670     -0.00000
    377       5.3676     -0.00000
    378       5.3677     -0.00000
    379       5.4221     -0.00000
    380       5.4239     -0.00000
    381       5.4239     -0.00000
    382       5.4248     -0.00000
    383       5.6585     -0.00000
    384       5.6586     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.931  26.414  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.414  36.862  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.934   0.000   0.000
 -0.000  -0.000   0.000   4.255   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.934   0.000   0.000  14.801   0.000   0.000
 -0.000  -0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.000  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.000   0.002   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23641.41029-33610.91006 23882.18953    46.81174   -46.74872    97.64810
  Hartree 30490.05480-24457.05301 29673.28155    30.69583   -45.31500    70.69029
  E(xc)   -2173.58650 -2176.93151 -2170.73665     0.06016     0.03676     0.05838
  Local  -61552.45913 50561.87274-60896.99081   -75.31313    93.32477  -166.52779
  n-local  2965.53134  2971.63868  2980.87537     0.39073    -0.04372     0.64346
  augment  -398.43720  -385.44184  -397.41485    -0.08485    -0.04431    -0.07436
  Kinetic  6759.28291  6812.18301  6615.17829    -2.28621    -1.28472    -2.45866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.8524801    -22.2909779    -51.2665617      0.2742678     -0.0749399     -0.0205859
  in kB       -2.5959634     -9.8875283    -22.7401231      0.1216560     -0.0332408     -0.0091312
  external PRESSURE =     -11.7412049 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.522E-03 0.277E+02 0.169E+01   0.112E-03 -.276E+02 -.171E+01   0.141E-02 -.544E-01 0.574E-01   -.106E-04 -.217E-03 -.412E-04
   -.397E-02 -.160E+02 0.173E+01   0.304E-02 0.160E+02 -.171E+01   0.189E-02 0.575E-01 -.609E-01   0.461E-05 0.865E-04 -.211E-04
   0.123E-01 0.276E+02 0.157E+01   -.121E-01 -.275E+02 -.153E+01   0.136E-02 -.514E-01 -.744E-01   -.738E-04 -.138E-03 0.161E-04
   0.627E-02 -.164E+02 0.858E+00   -.698E-02 0.163E+02 -.890E+00   0.154E-02 0.582E-01 0.661E-01   -.490E-04 0.920E-04 -.302E-04
   0.154E+01 -.148E+03 -.357E+02   -.155E+01 0.147E+03 0.371E+02   -.210E-02 0.139E+01 -.135E+01   -.117E-03 0.559E-03 -.901E-04
   0.284E+01 0.163E+03 0.583E+02   -.280E+01 -.162E+03 -.597E+02   -.330E-01 -.136E+01 0.143E+01   0.879E-04 -.233E-03 0.101E-02
   0.248E+01 -.142E+03 0.653E+02   -.249E+01 0.141E+03 -.666E+02   -.943E-02 0.142E+01 0.135E+01   0.242E-03 0.249E-03 0.526E-04
   0.261E+01 0.167E+03 -.469E+02   -.264E+01 -.165E+03 0.482E+02   0.877E-02 -.140E+01 -.139E+01   0.358E-03 0.386E-03 0.757E-04
   0.177E+00 0.109E+03 0.650E+01   -.169E+00 -.109E+03 -.700E+01   -.132E-01 0.265E+00 0.526E+00   0.161E-03 0.141E-03 0.122E-03
   0.149E+00 -.100E+03 0.387E+01   -.128E+00 0.101E+03 -.335E+01   -.323E-01 -.297E+00 -.532E+00   0.165E-03 0.190E-03 -.515E-04
   0.417E+00 0.106E+03 0.175E+01   -.378E+00 -.107E+03 -.123E+01   -.332E-01 0.351E+00 -.520E+00   -.633E-05 -.294E-03 -.113E-03
   0.341E+00 -.103E+03 0.502E+01   -.314E+00 0.103E+03 -.556E+01   -.353E-01 -.339E+00 0.540E+00   -.152E-03 0.607E-04 0.272E-03
   0.171E-01 -.585E+02 0.353E+01   -.184E-01 0.585E+02 -.348E+01   0.614E-02 0.713E-01 -.107E-01   0.498E-04 0.376E-03 -.133E-03
   0.107E+00 0.714E+02 0.201E+01   -.101E+00 -.713E+02 -.207E+01   0.367E-02 -.610E-01 0.111E-01   0.162E-05 -.122E-03 0.795E-04
   0.250E-01 -.570E+02 0.338E+01   -.377E-01 0.569E+02 -.343E+01   0.114E-01 0.783E-01 0.943E-02   -.148E-04 0.443E-03 -.780E-05
   0.378E-01 0.720E+02 0.102E+01   -.566E-01 -.719E+02 -.975E+00   0.214E-01 -.633E-01 -.705E-02   -.514E-04 -.140E-03 -.418E-04
   -.419E-02 0.276E+02 -.814E+00   0.424E-02 -.276E+02 0.784E+00   0.298E-02 -.571E-01 0.652E-01   0.961E-05 -.324E-04 0.290E-04
   -.151E-01 -.141E+02 0.207E+00   0.148E-01 0.140E+02 -.180E+00   0.123E-02 0.616E-01 -.589E-01   -.133E-04 -.241E-04 -.161E-05
   -.557E-02 0.277E+02 -.141E+01   0.113E-02 -.277E+02 0.144E+01   0.554E-02 -.603E-01 -.650E-01   -.202E-04 -.430E-04 0.265E-04
   0.835E-02 -.143E+02 0.116E+01   -.781E-02 0.143E+02 -.120E+01   0.134E-02 0.582E-01 0.736E-01   -.337E-04 0.325E-04 0.206E-04
   0.536E+00 -.131E+03 -.573E+02   -.517E+00 0.130E+03 0.586E+02   -.349E-01 0.136E+01 -.136E+01   -.237E-03 0.100E-02 -.145E-03
   0.190E+01 0.150E+03 0.516E+02   -.192E+01 -.148E+03 -.530E+02   0.238E-01 -.143E+01 0.138E+01   -.140E-03 -.437E-03 0.207E-03
   0.143E+01 -.140E+03 0.388E+02   -.145E+01 0.138E+03 -.401E+02   0.256E-01 0.138E+01 0.133E+01   0.240E-04 0.802E-03 -.183E-03
   0.229E+01 0.152E+03 -.467E+02   -.227E+01 -.151E+03 0.481E+02   -.344E-01 -.144E+01 -.136E+01   0.123E-03 -.124E-03 -.650E-03
   0.252E+00 0.105E+03 -.344E-02   -.222E+00 -.105E+03 -.510E+00   -.326E-01 0.298E+00 0.535E+00   0.713E-04 0.165E-04 0.817E-04
   -.142E+00 -.890E+02 -.122E+01   0.161E+00 0.893E+02 0.175E+01   -.182E-01 -.302E+00 -.540E+00   -.127E-03 0.651E-03 -.310E-03
   0.273E+00 0.106E+03 -.587E+01   -.244E+00 -.107E+03 0.638E+01   -.266E-01 0.343E+00 -.526E+00   -.966E-04 0.395E-04 -.325E-04
   0.356E+00 -.906E+02 0.630E+01   -.320E+00 0.909E+02 -.684E+01   -.436E-01 -.348E+00 0.539E+00   -.330E-04 0.615E-03 -.406E-03
   -.450E-01 -.552E+02 -.162E+01   0.400E-01 0.551E+02 0.166E+01   0.639E-02 0.666E-01 0.236E-03   -.514E-04 -.741E-05 -.894E-04
   -.278E-03 0.690E+02 0.161E+00   -.174E-01 -.689E+02 -.214E+00   0.198E-01 -.655E-01 0.162E-01   0.289E-04 0.129E-04 -.715E-04
   -.102E-02 -.564E+02 -.287E+01   -.849E-02 0.563E+02 0.283E+01   0.104E-01 0.581E-01 -.299E-02   0.455E-04 -.363E-04 -.308E-05
   0.932E-01 0.693E+02 0.122E+01   -.911E-01 -.692E+02 -.117E+01   0.216E-02 -.877E-01 -.223E-01   -.195E-04 -.995E-04 -.373E-04
   -.475E-02 0.279E+02 -.969E+00   0.803E-03 -.278E+02 0.935E+00   0.462E-02 -.572E-01 0.760E-01   -.532E-05 -.149E-03 -.749E-06
   -.726E-02 -.157E+02 -.185E+01   0.663E-02 0.157E+02 0.189E+01   0.230E-02 0.600E-01 -.717E-01   0.211E-04 -.137E-03 -.408E-05
   0.734E-02 0.279E+02 -.581E-01   -.689E-02 -.278E+02 0.913E-01   0.347E-02 -.512E-01 -.734E-01   -.331E-04 -.160E-03 -.872E-05
   -.230E-02 -.151E+02 -.211E+01   -.127E-03 0.151E+02 0.207E+01   0.388E-02 0.566E-01 0.751E-01   0.899E-06 -.121E-03 -.146E-05
   0.204E+01 -.160E+03 -.605E+02   -.205E+01 0.158E+03 0.618E+02   0.112E-02 0.144E+01 -.131E+01   -.191E-03 -.386E-03 0.307E-03
   0.219E+01 0.163E+03 0.433E+02   -.217E+01 -.161E+03 -.446E+02   -.210E-01 -.138E+01 0.132E+01   -.233E-03 0.533E-03 0.107E-03
   0.255E+01 -.162E+03 0.505E+02   -.254E+01 0.161E+03 -.519E+02   -.521E-02 0.145E+01 0.134E+01   -.157E-03 0.174E-04 0.924E-04
   0.241E+01 0.159E+03 -.605E+02   -.241E+01 -.158E+03 0.619E+02   -.214E-02 -.143E+01 -.135E+01   -.893E-04 0.361E-03 -.250E-03
   0.224E+00 0.112E+03 -.277E+00   -.199E+00 -.112E+03 -.254E+00   -.279E-01 0.319E+00 0.540E+00   0.394E-04 0.151E-03 -.166E-03
   0.122E+00 -.991E+02 -.858E+01   -.957E-01 0.994E+02 0.913E+01   -.296E-01 -.330E+00 -.574E+00   0.122E-03 0.608E-03 0.193E-03
   0.395E+00 0.112E+03 -.208E+01   -.363E+00 -.113E+03 0.261E+01   -.318E-01 0.327E+00 -.539E+00   0.696E-04 0.139E-03 0.158E-03
   0.160E+00 -.957E+02 -.534E+01   -.134E+00 0.960E+02 0.479E+01   -.292E-01 -.331E+00 0.560E+00   0.751E-04 0.605E-03 0.451E-04
   -.541E-02 -.608E+02 -.225E+01   -.610E-02 0.607E+02 0.228E+01   0.113E-01 0.505E-01 0.164E-01   0.562E-04 0.106E-03 0.230E-03
   0.503E-01 0.715E+02 -.198E+01   -.513E-01 -.714E+02 0.194E+01   0.658E-02 -.786E-01 0.892E-02   0.942E-05 -.438E-04 0.842E-04
   0.407E-01 -.614E+02 -.231E+00   -.462E-01 0.613E+02 0.193E+00   0.536E-02 0.719E-01 -.838E-02   -.120E-04 0.285E-03 0.196E-03
   0.122E-01 0.707E+02 -.238E+01   -.230E-01 -.706E+02 0.243E+01   0.127E-01 -.955E-01 -.889E-02   -.329E-04 -.323E-05 0.688E-04
   0.420E-02 0.276E+02 0.168E+01   -.540E-02 -.276E+02 -.171E+01   0.330E-02 -.474E-01 0.644E-01   0.603E-05 -.408E-04 0.575E-04
   0.565E-02 -.160E+02 0.174E+01   -.553E-02 0.160E+02 -.170E+01   0.131E-02 0.595E-01 -.649E-01   0.481E-06 0.684E-04 -.822E-04
   -.101E-01 0.276E+02 0.157E+01   0.720E-02 -.275E+02 -.154E+01   0.396E-02 -.541E-01 -.715E-01   0.619E-04 -.143E-03 0.556E-04
   -.625E-02 -.164E+02 0.858E+00   0.499E-02 0.163E+02 -.893E+00   0.206E-02 0.580E-01 0.672E-01   0.507E-04 0.570E-04 -.516E-04
   0.332E+01 -.149E+03 -.364E+02   -.331E+01 0.147E+03 0.376E+02   -.136E-01 0.139E+01 -.129E+01   -.716E-04 0.820E-03 0.185E-03
   0.235E+01 0.164E+03 0.591E+02   -.235E+01 -.162E+03 -.604E+02   -.147E-02 -.139E+01 0.132E+01   -.243E-03 -.355E-03 0.617E-03
   0.278E+01 -.138E+03 0.660E+02   -.276E+01 0.137E+03 -.673E+02   -.444E-02 0.137E+01 0.132E+01   -.494E-04 0.766E-03 0.410E-03
   0.269E+01 0.167E+03 -.472E+02   -.267E+01 -.165E+03 0.485E+02   -.102E-01 -.138E+01 -.134E+01   -.424E-03 0.155E-03 -.476E-04
   0.176E+00 0.108E+03 0.643E+01   -.158E+00 -.109E+03 -.694E+01   -.179E-01 0.316E+00 0.501E+00   -.205E-03 -.407E-03 0.155E-03
   0.357E+00 -.100E+03 0.390E+01   -.327E+00 0.100E+03 -.337E+01   -.331E-01 -.337E+00 -.526E+00   -.196E-03 0.304E-03 0.941E-04
   0.430E-02 0.106E+03 0.176E+01   -.307E-03 -.107E+03 -.125E+01   -.490E-02 0.329E+00 -.502E+00   -.275E-05 -.114E-03 0.100E-03
   0.130E+00 -.102E+03 0.504E+01   -.120E+00 0.103E+03 -.557E+01   -.183E-01 -.335E+00 0.527E+00   0.149E-03 0.150E-03 0.147E-03
   0.553E-01 -.586E+02 0.350E+01   -.642E-01 0.585E+02 -.346E+01   0.865E-02 0.857E-01 -.807E-02   -.473E-04 0.383E-03 0.222E-04
   0.938E-01 0.715E+02 0.207E+01   -.887E-01 -.714E+02 -.212E+01   0.432E-02 -.755E-01 0.979E-02   -.322E-04 -.761E-04 -.280E-03
   0.182E-01 -.569E+02 0.343E+01   -.238E-01 0.568E+02 -.347E+01   0.873E-02 0.782E-01 0.454E-02   0.325E-04 0.399E-03 0.972E-04
   -.474E-02 0.720E+02 0.101E+01   -.135E-01 -.720E+02 -.961E+00   0.188E-01 -.716E-01 -.801E-02   0.476E-04 -.120E-03 -.927E-04
   0.500E-02 0.276E+02 -.813E+00   -.556E-02 -.276E+02 0.784E+00   0.374E-02 -.650E-01 0.623E-01   -.124E-04 -.238E-04 0.462E-04
   0.142E-01 -.141E+02 0.205E+00   -.166E-01 0.140E+02 -.174E+00   0.318E-02 0.562E-01 -.609E-01   0.212E-04 -.596E-04 -.299E-04
   0.143E-02 0.277E+02 -.141E+01   -.265E-02 -.277E+02 0.145E+01   0.307E-02 -.591E-01 -.640E-01   0.237E-04 -.269E-05 0.242E-04
   -.697E-02 -.143E+02 0.117E+01   0.601E-02 0.143E+02 -.120E+01   0.213E-02 0.619E-01 0.702E-01   0.331E-04 0.381E-04 -.136E-06
   0.449E+01 -.134E+03 -.580E+02   -.449E+01 0.132E+03 0.593E+02   -.149E-01 0.140E+01 -.130E+01   0.127E-03 0.112E-02 -.786E-04
   0.267E+01 0.150E+03 0.517E+02   -.268E+01 -.149E+03 -.530E+02   0.164E-01 -.141E+01 0.131E+01   -.216E-03 -.439E-03 0.110E-03
   0.370E+01 -.136E+03 0.378E+02   -.367E+01 0.134E+03 -.392E+02   -.210E-01 0.140E+01 0.134E+01   0.881E-04 0.127E-02 -.401E-04
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 -----------------------------------------------------------------------------------------------
   0.466E+03 -.455E+00 -.134E+01   -.377E-12 -.234E-12 0.256E-12   -.466E+03 0.578E+00 0.147E+01   -.154E-01 -.711E-02 -.190E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002066     -0.003582      0.036569
      0.00000     12.39458      3.05075         0.000993      0.015576     -0.037548
      1.93346     10.46111      5.78509         0.001574     -0.013869     -0.036987
      1.93346     12.39458      1.68358         0.000815      0.016745      0.032972
      0.03478     18.24970      4.41101        -0.009459      0.007386     -0.010537
      0.03811      4.60125      3.05260        -0.001068      0.000194      0.023826
      1.96953     18.24577      5.79542        -0.012176     -0.001138      0.007246
      1.97649      4.60841      1.67520        -0.024078     -0.023758     -0.019825
      0.01221      6.58338      4.39827        -0.004697     -0.017677      0.025043
      0.00640     16.26964      3.06679        -0.010982     -0.003451     -0.012878
      1.94358      6.58612      5.79589         0.005938      0.017597      0.001204
      1.93729     16.26813      1.67034        -0.008384     -0.018978      0.001516
      0.00000     14.32804      4.41792         0.004912     -0.013022      0.041329
      0.00000      8.52765      3.05075         0.009397      0.022328     -0.049045
      1.93346     14.32804      5.78509        -0.001294     -0.014610     -0.034997
      1.93346      8.52765      1.68358         0.002709      0.025330      0.038454
      0.00000     10.46111      9.88659         0.003087     -0.015759      0.034317
      0.00000     12.39458      8.51942         0.000948      0.014374     -0.032154
      1.93346     10.46111     11.25376         0.001118     -0.016836     -0.029857
      1.93346     12.39458      7.15225         0.001877      0.017789      0.033448
      0.03168     18.24674      9.88153        -0.016612     -0.001213     -0.013306
      0.04217      4.60494      8.52671         0.002501     -0.009799      0.015926
      1.96748     18.24394     11.26207         0.003380      0.006350      0.012533
      1.97639      4.60776      7.13935        -0.017073     -0.009355     -0.005639
      0.00464      6.58492      9.86976        -0.003030     -0.002559      0.021229
      0.00364     16.26906      8.53471         0.000879      0.007151     -0.009078
      1.93684      6.58521     11.26678         0.001370      0.010291     -0.012134
      1.93703     16.26911      7.14023        -0.007037     -0.030610      0.001972
      0.00000     14.32804      9.88659         0.001429     -0.021269      0.042422
      0.00000      8.52765      8.51942         0.002192      0.017488     -0.037052
      1.93346     14.32804     11.25376         0.001005     -0.025955     -0.033838
      1.93346      8.52765      7.15225         0.004323      0.017249      0.026011
      0.00000     10.46111     15.35526         0.000708     -0.014459      0.041239
      0.00000     12.39458     13.98809         0.001717      0.018237     -0.035268
      1.93346     10.46111      0.31642         0.003912     -0.005943     -0.040787
      1.93346     12.39458     12.62092         0.001500      0.013002      0.038967
      0.03220     18.24422     15.34482        -0.007564      0.020404     -0.010906
      0.03911      4.60780     13.99709        -0.007959     -0.018033      0.004481
      1.96594     18.24445      0.32535         0.004247      0.017683      0.013148
      1.97300      4.60614     12.61016        -0.000872     -0.010113     -0.006043
      0.00692      6.58617     15.34255        -0.003213      0.001466      0.007872
      0.00256     16.26753     14.00217        -0.003449     -0.016827     -0.022495
      1.94000      6.58616      0.33141         0.000625      0.011981     -0.013028
      1.93671     16.26754     12.60788        -0.003620     -0.008699      0.011635
      0.00000     14.32804     15.35526        -0.000123     -0.029086      0.050431
      0.00000      8.52765     13.98809         0.005645      0.017986     -0.034846
      1.93346     14.32804      0.31642        -0.000149     -0.015689     -0.047523
      1.93346      8.52765     12.62092         0.001920      0.004803      0.041188
      3.86693     10.46111      4.41792         0.002141     -0.002102      0.032122
      3.86693     12.39458      3.05075         0.001462      0.014727     -0.033472
      5.80039     10.46111      5.78509         0.001181     -0.013194     -0.037524
      5.80039     12.39458      1.68358         0.000890      0.016310      0.031903
      3.90037     18.24626      4.40426        -0.010834      0.001875      0.004242
      3.90595      4.60564      3.06611        -0.000610     -0.003155      0.002797
      5.83159     18.24744      5.79413         0.011411      0.003946      0.012214
      5.83408      4.60518      1.67156         0.015891     -0.014489     -0.018311
      3.87971      6.58756      4.40633         0.000030     -0.000649     -0.005541
      3.87086     16.26772      3.06232        -0.003578     -0.016248      0.002123
      5.81450      6.58670      5.79592        -0.000868      0.005847      0.004359
      5.80642     16.26715      1.67318        -0.008361     -0.009371     -0.009356
      3.86693     14.32804      4.41792        -0.000288     -0.007487      0.033550
      3.86693      8.52765      3.05075         0.009363      0.020384     -0.036772
      5.80039     14.32804      5.78509         0.003183     -0.012328     -0.038458
      5.80039      8.52765      1.68358         0.000684      0.022973      0.035998
      3.86693     10.46111      9.88659         0.003204     -0.015336      0.033297
      3.86693     12.39458      8.51942         0.000846      0.013328     -0.031040
      5.80039     10.46111     11.25376         0.001913     -0.015895     -0.029447
      5.80039     12.39458      7.15225         0.001243      0.017002      0.033920
      3.89988     18.24521      9.87264        -0.013322      0.002239      0.007761
      3.90893      4.60441      8.52834         0.001776     -0.010035     -0.006295
      5.82951     18.24522     11.26505         0.006352      0.008021      0.000439
      5.84376      4.60633      7.13865        -0.011461     -0.013159      0.001478
      3.86942      6.58453      9.87047         0.009076      0.004718      0.016326
      3.87142     16.26577      8.53204        -0.007530      0.004218     -0.008100
      5.80410      6.58620     11.26395        -0.001417      0.008243     -0.000442
      5.80483     16.26882      7.14026        -0.006111     -0.015026     -0.011066
      3.86693     14.32804      9.88659         0.001700     -0.031300      0.044603
      3.86693      8.52765      8.51942        -0.001780      0.006805     -0.036683
      5.80039     14.32804     11.25376        -0.001189     -0.024831     -0.036514
      5.80039      8.52765      7.15225         0.013706      0.016585      0.030469
      3.86693     10.46111     15.35526         0.001371     -0.014401      0.042803
      3.86693     12.39458     13.98809         0.001878      0.017727     -0.036495
      5.80039     10.46111      0.31642         0.003282     -0.005535     -0.040107
      5.80039     12.39458     12.62092         0.001381      0.013421      0.040074
      3.90113     18.24422     15.34550        -0.009459      0.023122      0.006519
      3.90595      4.60753     13.99941        -0.002444     -0.020985     -0.014228
      5.83476     18.24512      0.32895        -0.008538      0.012047      0.012124
      5.83865      4.60792     12.60860         0.005151     -0.021539     -0.005318
      3.87237      6.58633     15.34212         0.001372      0.009818      0.010311
      3.86909     16.26736     14.00405        -0.003145     -0.014544     -0.031803
      5.80535      6.58737      0.32901         0.004909     -0.010082      0.002620
      5.80147     16.26706     12.60857         0.002169     -0.001951      0.019021
      3.86693     14.32804     15.35526        -0.001077     -0.032221      0.059517
      3.86693      8.52765     13.98809         0.002360      0.017710     -0.040365
      5.80039     14.32804      0.31642         0.005591     -0.010267     -0.043003
      5.80039      8.52765     12.62092         0.002274     -0.000630      0.037444
      7.46610     24.90339      8.57990        -0.020726      0.041290      0.000212
      0.12302      3.29097      4.12330         0.001119      0.013614     -0.022119
      2.06010      3.30382      0.59706        -0.005171      0.008671      0.020266
      0.12217      3.30159      9.60641         0.018663      0.017903     -0.032331
      2.05324      3.30761      6.05583        -0.014348     -0.006771      0.016109
      0.11758      3.30398     15.07552         0.006063      0.014964     -0.012872
      2.05533      3.30398     11.53009        -0.005225      0.003100      0.017951
      3.98203      3.30186      4.14343         0.009009      0.016634     -0.006226
      5.91624      3.30182      0.59295         0.005422      0.015035      0.024376
      3.98364      3.30041      9.60633         0.021311      0.019235     -0.020852
      5.92258      3.30359      6.06011        -0.008736      0.003723     -0.003549
      3.98570      3.30239     15.07646        -0.006461      0.019632     -0.016073
      5.92065      3.30341     11.53059        -0.001143      0.015998      0.017585
      0.11501     19.55485      3.33481        -0.000425     -0.000883      0.005223
      2.05370     19.54641      6.87650        -0.017079      0.022432      0.001584
      0.11128     19.55545      8.80912        -0.003903     -0.001842     -0.008416
      2.04813     19.54649     12.34104        -0.009172      0.004650      0.007661
      0.11049     19.54447     14.26249        -0.002798      0.002188      0.001103
      2.04606     19.54549      1.40724        -0.021526      0.005568     -0.005868
      3.97504     19.54835      3.32580         0.002559      0.007818     -0.015160
      5.90996     19.55092      6.87183        -0.009260      0.021644      0.015085
      3.97833     19.54857      8.79521        -0.000107     -0.004581     -0.007251
      5.90945     19.55134     12.34037        -0.007958      0.004597      0.005963
      3.97907     19.54610     14.26512        -0.003421      0.002576     -0.001730
      5.91413     19.54722      1.40876        -0.015368      0.006807      0.001059
      7.09469      3.20331      4.76493        -0.009081      0.021632      0.033526
      1.29642      3.22217     -0.04483        -0.005679      0.003154     -0.027701
      7.09892      3.22526     10.25742        -0.024947      0.009547      0.011131
      1.29025      3.22345      5.41179         0.017297      0.015956     -0.003888
      7.09153      3.22747     15.72378         0.001935      0.003386      0.008219
      1.29643      3.22475     10.88023         0.005070      0.009917      0.000685
      3.22498      3.23119      4.79836         0.004637      0.000711     -0.012844
      5.15921      3.22351     -0.05886        -0.009300      0.008042     -0.006641
      3.22680      3.22839     10.25946        -0.004692      0.002455      0.001098
      5.16260      3.22623      5.41127        -0.000731      0.007897      0.003446
      3.22803      3.22744     15.72882         0.004183      0.005245     -0.004877
      5.16142      3.22236     10.88168         0.004532      0.012390     -0.000478
      7.08851     19.63627      2.68765         0.002223     -0.020713     -0.005264
      1.29295     19.63406      7.52165         0.001372     -0.012623     -0.000039
      7.08772     19.63166      8.15881        -0.000152     -0.008805     -0.009125
      1.28753     19.62426     12.98928         0.012235     -0.007606     -0.004274
      7.08532     19.62193     13.61217         0.008267     -0.010325      0.007977
      1.28501     19.62800      2.05495         0.024658     -0.018175     -0.011772
      3.21872     19.62027      2.67024         0.009364     -0.007140      0.020446
      5.15014     19.62876      7.52181         0.025456     -0.017356     -0.009587
      3.22250     19.62201      8.13920         0.007013     -0.005549      0.023860
      5.15225     19.62847     12.99332         0.011548     -0.012788     -0.012403
      3.22101     19.62323     13.61321         0.006837     -0.014894      0.012489
      5.15412     19.62686      2.05829         0.016008     -0.018194     -0.018500
      6.97129     26.97339     10.43462         0.020066      0.025265     -0.030749
      5.40121     26.30255     10.95326         0.011461     -0.024541     -0.012608
      6.85600     26.04871     11.95356        -0.004545      0.005343     -0.015604
      6.68855     23.61892     11.87091        -0.000814     -0.011651     -0.020165
      5.22298     23.62315     10.85545         0.017745      0.018134     -0.013871
      6.69747     22.78893     10.29353         0.019206     -0.026556     -0.033013
      6.60631     27.12747      7.06765         0.002459     -0.001670      0.006440
      6.16853     26.33846      5.52977         0.000562      0.008410     -0.002386
      4.95589     26.49020      6.82863         0.002407     -0.019373      0.005044
      4.77242     23.81875      6.71926        -0.008487      0.017920      0.008864
      5.99883     23.91135      5.42872         0.002456     -0.006005     -0.013293
      6.31855     22.94367      6.89082         0.000354      0.010803      0.004056
      0.59696     26.12136      8.54097         0.001865     -0.004367     -0.001220
      0.42548     23.58899      8.44381         0.008735     -0.030490     -0.001835
      6.81968     24.88872     10.18880         0.035355     -0.008021     -0.053878
      6.48700     25.02784      7.15386         0.040108     -0.037317      0.030887
      6.49192     26.10600     10.90947        -0.044414     -0.041718      0.049882
      6.33052     23.67832     10.82468        -0.047567      0.043193      0.057791
      6.02954     26.30062      6.62696        -0.027519      0.017749      0.005113
      5.86218     23.87646      6.52586        -0.004527      0.001298      0.026431
 -----------------------------------------------------------------------------------
    total drift:                               -0.005938      0.116279      0.108829


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8023365598 eV

  energy  without entropy=     -902.8915028069  energy(sigma->0) =     -902.83205864
 
 d Force = 0.4255059E-03[ 0.192E-05, 0.849E-03]  d Energy = 0.4269602E-03-0.145E-05
 d Force =-0.5845648E+01[-0.584E+01,-0.585E+01]  d Ewald  =-0.5845648E+01 0.262E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  159(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.5794409E-03  (-0.4118231E-01)
 number of electron     595.9999771 magnetization 
 augmentation part       -4.7259269 magnetization 

  free energy =  -0.902802915248E+03  energy without entropy=  -0.902891551918E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  159(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.6414574E-03  (-0.7879770E-03)
 number of electron     595.9999771 magnetization 
 augmentation part       -4.7228399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9846
  0.9846

  free energy =  -0.902803556705E+03  energy without entropy=  -0.902894628939E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  159(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1774163E-04  (-0.4507700E-04)
 number of electron     595.9999771 magnetization 
 augmentation part       -4.7261016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9189
  1.3666  0.4712

  free energy =  -0.902803574447E+03  energy without entropy=  -0.902889242532E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  159(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.9911003E-04  (-0.2535067E-04)
 number of electron     595.9999771 magnetization 
 augmentation part       -4.7228095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2249
  2.3675  0.9765  0.3305

  free energy =  -0.902803475337E+03  energy without entropy=  -0.902894578243E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  159(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.2392029E-04  (-0.1210371E-04)
 number of electron     595.9999771 magnetization 
 augmentation part       -4.7232914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1534
  2.3390  0.9724  0.9724  0.3299

  free energy =  -0.902803451416E+03  energy without entropy=  -0.902892756978E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  159(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.2073881E-05  (-0.2625336E-05)
 number of electron     595.9999771 magnetization 
 augmentation part       -4.7232914 magnetization 

  free energy =  -0.902803453490E+03  energy without entropy=  -0.902892703371E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6396       2 -87.6389       3 -87.6369       4 -87.6376       5 -88.0209
       6 -88.0208       7 -88.0200       8 -88.0161       9 -87.6271      10 -87.6248
      11 -87.6232      12 -87.6221      13 -87.6470      14 -87.6493      15 -87.6457
      16 -87.6473      17 -87.6387      18 -87.6391      19 -87.6379      20 -87.6373
      21 -88.0136      22 -88.0200      23 -88.0117      24 -88.0200      25 -87.6232
      26 -87.6250      27 -87.6225      28 -87.6231      29 -87.6490      30 -87.6465
      31 -87.6470      32 -87.6462      33 -87.6378      34 -87.6376      35 -87.6379
      36 -87.6377      37 -88.0169      38 -88.0136      39 -88.0190      40 -88.0168
      41 -87.6247      42 -87.6221      43 -87.6236      44 -87.6216      45 -87.6454
      46 -87.6476      47 -87.6459      48 -87.6478      49 -87.6378      50 -87.6379
      51 -87.6377      52 -87.6373      53 -88.0167      54 -88.0174      55 -88.0187
      56 -88.0204      57 -87.6226      58 -87.6221      59 -87.6232      60 -87.6218
      61 -87.6472      62 -87.6481      63 -87.6471      64 -87.6474      65 -87.6393
      66 -87.6384      67 -87.6381      68 -87.6383      69 -88.0137      70 -88.0192
      71 -88.0162      72 -88.0168      73 -87.6230      74 -87.6215      75 -87.6222
      76 -87.6240      77 -87.6477      78 -87.6481      79 -87.6481      80 -87.6470
      81 -87.6385      82 -87.6387      83 -87.6377      84 -87.6381      85 -88.0179
      86 -88.0176      87 -88.0179      88 -88.0168      89 -87.6238      90 -87.6212
      91 -87.6252      92 -87.6237      93 -87.6464      94 -87.6481      95 -87.6461
      96 -87.6486      97 -86.2428      98 -74.8275      99 -74.8278     100 -74.8199
     101 -74.8296     102 -74.8031     103 -74.8184     104 -74.8042     105 -74.8115
     106 -74.8085     107 -74.8048     108 -74.8116     109 -74.8188     110 -74.8187
     111 -74.8327     112 -74.8136     113 -74.8116     114 -74.8111     115 -74.8227
     116 -74.8089     117 -74.8135     118 -74.8025     119 -74.8173     120 -74.8127
     121 -74.8109     122 -38.2452     123 -38.2306     124 -38.2117     125 -38.2189
     126 -38.1994     127 -38.2072     128 -38.1700     129 -38.2010     130 -38.1945
     131 -38.1989     132 -38.1939     133 -38.2117     134 -38.2137     135 -38.2326
     136 -38.2265     137 -38.2013     138 -38.1971     139 -38.2048     140 -38.1793
     141 -38.2002     142 -38.1721     143 -38.1997     144 -38.1940     145 -38.1964
     146 -35.0071     147 -34.7066     148 -34.7855     149 -34.7796     150 -34.6921
     151 -34.9923     152 -34.9961     153 -34.7834     154 -34.6940     155 -34.6939
     156 -34.7852     157 -34.9852     158 -33.4883     159 -33.4984     160 -66.0598
     161 -66.0491     162 -52.1388     163 -52.1284     164 -52.1231     165 -52.1189
 
 
 
 E-fermi :   2.2628     XC(G=0):  -6.8052     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4947      2.00000
      2     -19.4933      2.00000
      3     -19.4657      2.00000
      4     -19.4645      2.00000
      5     -19.4639      2.00000
      6     -19.4622      2.00000
      7     -19.0154      2.00000
      8     -19.0150      2.00000
      9     -19.0113      2.00000
     10     -19.0099      2.00000
     11     -19.0080      2.00000
     12     -19.0075      2.00000
     13     -19.0065      2.00000
     14     -19.0054      2.00000
     15     -19.0051      2.00000
     16     -19.0021      2.00000
     17     -18.9992      2.00000
     18     -18.9987      2.00000
     19     -18.5989      2.00000
     20     -18.5985      2.00000
     21     -18.5978      2.00000
     22     -18.5941      2.00000
     23     -18.5577      2.00000
     24     -18.5553      2.00000
     25     -15.4569      2.00000
     26     -15.2176      2.00000
     27     -10.5535      2.00000
     28     -10.4916      2.00000
     29     -10.2329      2.00000
     30      -9.8994      2.00000
     31      -9.7635      2.00000
     32      -9.7629      2.00000
     33      -9.4502      2.00000
     34      -9.4492      2.00000
     35      -9.4369      2.00000
     36      -9.0323      2.00000
     37      -9.0318      2.00000
     38      -8.9224      2.00000
     39      -8.7622      2.00000
     40      -8.6136      2.00000
     41      -8.6128      2.00000
     42      -8.3929      2.00000
     43      -8.3927      2.00000
     44      -8.3492      2.00000
     45      -8.2790      2.00000
     46      -8.2786      2.00000
     47      -8.2563      2.00000
     48      -8.2559      2.00000
     49      -8.1282      2.00000
     50      -8.1185      2.00000
     51      -8.1170      2.00000
     52      -8.1166      2.00000
     53      -8.1162      2.00000
     54      -8.1045      2.00000
     55      -8.1036      2.00000
     56      -8.0384      2.00000
     57      -8.0361      2.00000
     58      -8.0222      2.00000
     59      -8.0185      2.00000
     60      -8.0182      2.00000
     61      -8.0176      2.00000
     62      -8.0168      2.00000
     63      -8.0160      2.00000
     64      -7.8104      2.00000
     65      -7.8083      2.00000
     66      -7.8076      2.00000
     67      -7.8071      2.00000
     68      -7.7859      2.00000
     69      -7.7818      2.00000
     70      -7.6780      2.00000
     71      -7.4296      2.00000
     72      -7.4281      2.00000
     73      -7.3913      2.00000
     74      -7.3910      2.00000
     75      -7.3905      2.00000
     76      -7.3889      2.00000
     77      -7.1967      2.00000
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    275      -0.0907      2.00000
    276      -0.0899      2.00000
    277      -0.0608      2.00000
    278      -0.0599      2.00000
    279       0.0280      2.00000
    280       0.0283      2.00000
    281       0.0287      2.00000
    282       0.0299      2.00000
    283       0.1074      2.00000
    284       0.1080      2.00000
    285       0.1088      2.00000
    286       0.1100      2.00000
    287       0.4334      2.00000
    288       0.4341      2.00000
    289       0.4353      2.00000
    290       0.4355      2.00000
    291       0.6065      2.00000
    292       0.6068      2.00000
    293       0.6071      2.00000
    294       0.6075      2.00000
    295       0.6535      2.00000
    296       0.6539      2.00000
    297       1.5169      2.00000
    298       2.1020      1.98202
    299       2.5059     -0.07089
    300       2.5062     -0.07090
    301       2.7694     -0.00199
    302       2.7707     -0.00194
    303       3.0222     -0.00000
    304       3.0225     -0.00000
    305       3.3195     -0.00000
    306       3.3203     -0.00000
    307       3.3279     -0.00000
    308       3.3288     -0.00000
    309       3.3288     -0.00000
    310       3.3295     -0.00000
    311       3.4273     -0.00000
    312       3.4281     -0.00000
    313       3.4282     -0.00000
    314       3.4292     -0.00000
    315       3.6486     -0.00000
    316       3.6498     -0.00000
    317       3.6695     -0.00000
    318       3.6702     -0.00000
    319       3.6709     -0.00000
    320       3.6725     -0.00000
    321       3.7002     -0.00000
    322       3.7021     -0.00000
    323       3.7023     -0.00000
    324       3.7048     -0.00000
    325       3.7848     -0.00000
    326       3.7854     -0.00000
    327       3.7859     -0.00000
    328       3.7876     -0.00000
    329       4.0731     -0.00000
    330       4.0745     -0.00000
    331       4.0751     -0.00000
    332       4.0755     -0.00000
    333       4.1190     -0.00000
    334       4.1202     -0.00000
    335       4.2161     -0.00000
    336       4.2174     -0.00000
    337       4.2290     -0.00000
    338       4.2295     -0.00000
    339       4.4044     -0.00000
    340       4.4050     -0.00000
    341       4.4058     -0.00000
    342       4.4072     -0.00000
    343       4.5008     -0.00000
    344       4.5017     -0.00000
    345       4.5020     -0.00000
    346       4.5029     -0.00000
    347       4.5042     -0.00000
    348       4.5051     -0.00000
    349       4.5548     -0.00000
    350       4.5551     -0.00000
    351       4.5554     -0.00000
    352       4.5571     -0.00000
    353       4.5959     -0.00000
    354       4.5986     -0.00000
    355       4.8322     -0.00000
    356       4.8344     -0.00000
    357       4.8352     -0.00000
    358       4.8357     -0.00000
    359       4.9614     -0.00000
    360       4.9635     -0.00000
    361       5.0026     -0.00000
    362       5.0034     -0.00000
    363       5.0036     -0.00000
    364       5.0039     -0.00000
    365       5.0082     -0.00000
    366       5.0096     -0.00000
    367       5.1348     -0.00000
    368       5.1367     -0.00000
    369       5.1374     -0.00000
    370       5.1379     -0.00000
    371       5.1559     -0.00000
    372       5.1589     -0.00000
    373       5.3216     -0.00000
    374       5.3250     -0.00000
    375       5.3672     -0.00000
    376       5.3684     -0.00000
    377       5.3691     -0.00000
    378       5.3691     -0.00000
    379       5.4234     -0.00000
    380       5.4250     -0.00000
    381       5.4251     -0.00000
    382       5.4259     -0.00000
    383       5.6594     -0.00000
    384       5.6594     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.414  36.861  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.933   0.000   0.000
 -0.000  -0.000   0.000   4.255   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.933   0.000   0.000  14.801   0.000   0.000
 -0.000  -0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.880   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.001   0.002   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23650.09877-33616.08962 23884.94557    46.61831   -46.08102    97.44246
  Hartree 30497.78854-24461.01108 29675.80909    30.57140   -45.01900    70.59644
  E(xc)   -2173.61264 -2176.96285 -2170.77025     0.05922     0.03758     0.05761
  Local  -61568.75002 50570.85494-60902.19776   -74.98691    92.44279  -166.23406
  n-local  2965.57071  2971.54630  2980.87200     0.40254    -0.02544     0.63722
  augment  -398.43226  -385.41935  -397.40633    -0.08616    -0.04812    -0.07406
  Kinetic  6759.18764  6812.54678  6615.33023    -2.29682    -1.33922    -2.43155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7982554    -22.1838674    -51.0664419      0.2815898     -0.0324316     -0.0059390
  in kB       -2.5719111     -9.8400177    -22.6513566      0.1249037     -0.0143856     -0.0026343
  external PRESSURE =     -11.6877618 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.144E-02 0.277E+02 0.169E+01   -.813E-03 -.276E+02 -.171E+01   0.143E-02 -.538E-01 0.580E-01   -.562E-05 -.618E-04 -.422E-04
   -.246E-02 -.160E+02 0.173E+01   0.153E-02 0.159E+02 -.171E+01   0.193E-02 0.578E-01 -.613E-01   0.248E-04 0.128E-03 -.855E-05
   0.103E-01 0.276E+02 0.157E+01   -.102E-01 -.275E+02 -.153E+01   0.142E-02 -.512E-01 -.745E-01   -.637E-04 -.389E-04 0.410E-04
   0.530E-02 -.164E+02 0.863E+00   -.602E-02 0.163E+02 -.896E+00   0.161E-02 0.580E-01 0.666E-01   -.490E-04 0.146E-03 -.998E-04
   0.154E+01 -.148E+03 -.358E+02   -.155E+01 0.147E+03 0.371E+02   -.139E-02 0.138E+01 -.135E+01   -.970E-04 0.617E-04 -.267E-03
   0.283E+01 0.163E+03 0.584E+02   -.280E+01 -.162E+03 -.598E+02   -.311E-01 -.134E+01 0.142E+01   0.521E-05 -.423E-03 0.581E-03
   0.251E+01 -.142E+03 0.652E+02   -.251E+01 0.141E+03 -.666E+02   -.133E-01 0.143E+01 0.135E+01   -.637E-04 -.745E-03 -.286E-03
   0.266E+01 0.166E+03 -.470E+02   -.269E+01 -.165E+03 0.483E+02   0.536E-02 -.138E+01 -.137E+01   0.189E-03 -.456E-04 0.141E-03
   0.192E+00 0.109E+03 0.652E+01   -.182E+00 -.109E+03 -.702E+01   -.144E-01 0.263E+00 0.518E+00   0.140E-03 -.185E-03 0.288E-03
   0.158E+00 -.100E+03 0.386E+01   -.136E+00 0.101E+03 -.334E+01   -.345E-01 -.288E+00 -.523E+00   0.174E-03 -.236E-03 -.207E-03
   0.398E+00 0.106E+03 0.174E+01   -.361E+00 -.107E+03 -.122E+01   -.323E-01 0.349E+00 -.517E+00   -.133E-03 -.225E-03 -.519E-04
   0.313E+00 -.103E+03 0.505E+01   -.288E+00 0.103E+03 -.559E+01   -.329E-01 -.325E+00 0.534E+00   -.241E-03 -.414E-03 0.299E-03
   0.213E-01 -.585E+02 0.352E+01   -.231E-01 0.585E+02 -.347E+01   0.629E-02 0.691E-01 -.696E-02   0.332E-04 0.236E-03 -.922E-04
   0.105E+00 0.714E+02 0.202E+01   -.100E+00 -.713E+02 -.208E+01   0.406E-02 -.628E-01 0.112E-01   -.184E-04 0.893E-04 -.341E-04
   0.265E-01 -.570E+02 0.340E+01   -.386E-01 0.569E+02 -.344E+01   0.110E-01 0.726E-01 0.469E-02   0.147E-04 0.424E-03 0.214E-03
   0.395E-01 0.720E+02 0.101E+01   -.573E-01 -.719E+02 -.967E+00   0.205E-01 -.619E-01 -.551E-02   0.371E-05 -.647E-04 -.347E-03
   -.331E-02 0.276E+02 -.816E+00   0.326E-02 -.276E+02 0.786E+00   0.302E-02 -.575E-01 0.651E-01   0.462E-05 0.483E-04 0.940E-04
   -.138E-01 -.141E+02 0.199E+00   0.136E-01 0.140E+02 -.171E+00   0.124E-02 0.609E-01 -.595E-01   0.549E-05 0.780E-04 -.478E-05
   -.572E-02 0.277E+02 -.141E+01   0.162E-02 -.277E+02 0.144E+01   0.521E-02 -.604E-01 -.652E-01   -.324E-05 -.266E-04 0.118E-03
   0.748E-02 -.143E+02 0.115E+01   -.707E-02 0.143E+02 -.119E+01   0.140E-02 0.583E-01 0.733E-01   -.179E-04 0.190E-03 -.627E-05
   0.504E+00 -.131E+03 -.573E+02   -.489E+00 0.130E+03 0.586E+02   -.293E-01 0.136E+01 -.136E+01   -.392E-03 0.329E-03 -.604E-04
   0.191E+01 0.150E+03 0.517E+02   -.193E+01 -.148E+03 -.530E+02   0.240E-01 -.141E+01 0.137E+01   0.598E-04 -.441E-03 -.144E-03
   0.144E+01 -.140E+03 0.388E+02   -.146E+01 0.138E+03 -.401E+02   0.212E-01 0.137E+01 0.132E+01   0.158E-03 0.616E-03 0.355E-03
   0.230E+01 0.152E+03 -.468E+02   -.228E+01 -.150E+03 0.482E+02   -.363E-01 -.143E+01 -.135E+01   0.500E-06 -.572E-03 -.377E-03
   0.257E+00 0.105E+03 0.192E-01   -.227E+00 -.105E+03 -.530E+00   -.343E-01 0.297E+00 0.524E+00   0.689E-04 -.115E-03 0.373E-03
   -.140E+00 -.890E+02 -.124E+01   0.159E+00 0.893E+02 0.177E+01   -.199E-01 -.306E+00 -.532E+00   -.113E-04 0.233E-03 -.458E-03
   0.256E+00 0.106E+03 -.588E+01   -.229E+00 -.107E+03 0.639E+01   -.244E-01 0.337E+00 -.519E+00   -.164E-03 0.670E-04 0.247E-04
   0.338E+00 -.906E+02 0.628E+01   -.303E+00 0.909E+02 -.682E+01   -.423E-01 -.339E+00 0.539E+00   -.113E-03 -.203E-03 -.325E-03
   -.440E-01 -.552E+02 -.162E+01   0.382E-01 0.551E+02 0.166E+01   0.692E-02 0.720E-01 -.335E-02   -.456E-05 -.192E-03 -.424E-04
   0.270E-02 0.690E+02 0.153E+00   -.200E-01 -.689E+02 -.205E+00   0.194E-01 -.687E-01 0.167E-01   0.188E-04 0.571E-04 0.248E-04
   0.445E-02 -.564E+02 -.287E+01   -.131E-01 0.563E+02 0.283E+01   0.986E-02 0.605E-01 -.188E-02   0.677E-04 -.925E-04 0.150E-03
   0.912E-01 0.693E+02 0.120E+01   -.886E-01 -.692E+02 -.115E+01   0.219E-02 -.859E-01 -.208E-01   0.116E-05 -.105E-03 -.193E-03
   -.370E-02 0.279E+02 -.964E+00   -.116E-03 -.278E+02 0.930E+00   0.450E-02 -.572E-01 0.763E-01   0.213E-04 -.128E-03 -.385E-04
   -.615E-02 -.157E+02 -.185E+01   0.549E-02 0.157E+02 0.188E+01   0.235E-02 0.599E-01 -.719E-01   0.220E-04 -.935E-04 -.842E-05
   0.726E-02 0.279E+02 -.547E-01   -.696E-02 -.278E+02 0.886E-01   0.340E-02 -.506E-01 -.736E-01   -.138E-04 -.174E-03 -.405E-04
   -.177E-02 -.151E+02 -.211E+01   -.693E-03 0.151E+02 0.207E+01   0.390E-02 0.563E-01 0.751E-01   0.983E-05 -.258E-04 -.292E-05
   0.203E+01 -.160E+03 -.605E+02   -.204E+01 0.158E+03 0.618E+02   -.178E-02 0.142E+01 -.130E+01   -.148E-03 0.356E-03 -.363E-04
   0.219E+01 0.163E+03 0.434E+02   -.218E+01 -.161E+03 -.447E+02   -.206E-01 -.136E+01 0.131E+01   -.260E-03 -.170E-03 -.790E-04
   0.254E+01 -.162E+03 0.506E+02   -.253E+01 0.161E+03 -.519E+02   -.495E-02 0.142E+01 0.133E+01   -.146E-03 0.115E-02 0.580E-03
   0.242E+01 0.159E+03 -.605E+02   -.241E+01 -.158E+03 0.619E+02   -.339E-02 -.142E+01 -.135E+01   -.506E-04 -.241E-03 0.119E-03
   0.231E+00 0.112E+03 -.273E+00   -.205E+00 -.112E+03 -.259E+00   -.286E-01 0.317E+00 0.540E+00   0.397E-04 0.877E-04 -.513E-04
   0.115E+00 -.991E+02 -.860E+01   -.894E-01 0.994E+02 0.915E+01   -.275E-01 -.329E+00 -.571E+00   0.541E-04 0.212E-03 -.203E-03
   0.394E+00 0.112E+03 -.209E+01   -.361E+00 -.113E+03 0.261E+01   -.333E-01 0.324E+00 -.538E+00   -.367E-04 0.232E-03 -.521E-04
   0.161E+00 -.957E+02 -.533E+01   -.135E+00 0.960E+02 0.478E+01   -.336E-01 -.332E+00 0.552E+00   0.933E-04 0.162E-03 0.117E-03
   -.151E-02 -.608E+02 -.224E+01   -.100E-01 0.607E+02 0.227E+01   0.112E-01 0.516E-01 0.160E-01   0.580E-04 -.677E-04 0.533E-04
   0.491E-01 0.715E+02 -.197E+01   -.509E-01 -.714E+02 0.193E+01   0.687E-02 -.769E-01 0.702E-02   -.163E-04 -.725E-04 0.169E-03
   0.389E-01 -.614E+02 -.200E+00   -.445E-01 0.613E+02 0.164E+00   0.553E-02 0.664E-01 -.134E-01   -.460E-04 0.125E-03 0.368E-03
   0.115E-01 0.707E+02 -.238E+01   -.221E-01 -.706E+02 0.243E+01   0.126E-01 -.951E-01 -.749E-02   -.114E-04 -.411E-04 -.174E-04
   0.308E-02 0.277E+02 0.168E+01   -.437E-02 -.276E+02 -.171E+01   0.329E-02 -.477E-01 0.642E-01   -.357E-05 0.468E-04 0.435E-04
   0.415E-02 -.160E+02 0.174E+01   -.404E-02 0.159E+02 -.171E+01   0.131E-02 0.595E-01 -.647E-01   -.262E-04 0.152E-03 -.541E-04
   -.813E-02 0.276E+02 0.157E+01   0.544E-02 -.275E+02 -.153E+01   0.386E-02 -.536E-01 -.717E-01   0.534E-04 -.298E-04 0.742E-04
   -.518E-02 -.164E+02 0.863E+00   0.401E-02 0.163E+02 -.898E+00   0.203E-02 0.576E-01 0.678E-01   0.499E-04 0.963E-04 -.820E-04
   0.332E+01 -.149E+03 -.364E+02   -.332E+01 0.147E+03 0.376E+02   -.643E-02 0.139E+01 -.129E+01   -.148E-03 0.200E-03 0.353E-05
   0.237E+01 0.164E+03 0.591E+02   -.237E+01 -.162E+03 -.604E+02   0.280E-02 -.138E+01 0.131E+01   -.770E-04 -.752E-03 0.482E-03
   0.280E+01 -.138E+03 0.661E+02   -.278E+01 0.137E+03 -.674E+02   -.557E-02 0.136E+01 0.131E+01   0.119E-03 0.443E-03 0.759E-03
   0.267E+01 0.167E+03 -.473E+02   -.265E+01 -.165E+03 0.486E+02   -.107E-01 -.137E+01 -.133E+01   -.183E-03 -.272E-03 -.974E-04
   0.168E+00 0.108E+03 0.646E+01   -.151E+00 -.109E+03 -.696E+01   -.175E-01 0.323E+00 0.501E+00   -.192E-03 -.432E-03 0.839E-04
   0.337E+00 -.100E+03 0.390E+01   -.309E+00 0.100E+03 -.337E+01   -.307E-01 -.326E+00 -.525E+00   -.244E-03 -.424E-03 0.385E-04
   0.288E-01 0.106E+03 0.175E+01   -.226E-01 -.107E+03 -.124E+01   -.477E-02 0.324E+00 -.502E+00   0.864E-04 -.150E-03 0.119E-03
   0.150E+00 -.102E+03 0.506E+01   -.139E+00 0.103E+03 -.559E+01   -.213E-01 -.327E+00 0.525E+00   0.219E-03 -.248E-03 0.139E-03
   0.516E-01 -.586E+02 0.349E+01   -.601E-01 0.585E+02 -.345E+01   0.837E-02 0.805E-01 -.382E-02   -.480E-04 0.329E-03 0.115E-04
   0.907E-01 0.715E+02 0.206E+01   -.855E-01 -.714E+02 -.211E+01   0.418E-02 -.780E-01 0.129E-01   -.363E-04 -.212E-04 -.300E-03
   0.188E-01 -.569E+02 0.344E+01   -.247E-01 0.568E+02 -.348E+01   0.881E-02 0.734E-01 0.105E-02   -.524E-05 0.354E-03 0.179E-03
   -.666E-02 0.720E+02 0.100E+01   -.120E-01 -.719E+02 -.955E+00   0.192E-01 -.682E-01 -.624E-02   0.149E-04 -.112E-03 -.270E-03
   0.414E-02 0.276E+02 -.815E+00   -.462E-02 -.276E+02 0.787E+00   0.357E-02 -.647E-01 0.626E-01   -.190E-05 0.320E-04 0.738E-04
   0.132E-01 -.141E+02 0.196E+00   -.155E-01 0.140E+02 -.165E+00   0.319E-02 0.555E-01 -.614E-01   0.228E-05 0.536E-04 -.387E-05
   0.167E-02 0.277E+02 -.141E+01   -.311E-02 -.277E+02 0.145E+01   0.322E-02 -.588E-01 -.645E-01   0.509E-05 -.901E-05 0.122E-03
   -.627E-02 -.143E+02 0.116E+01   0.524E-02 0.143E+02 -.120E+01   0.225E-02 0.622E-01 0.700E-01   0.121E-04 0.144E-03 -.254E-04
   0.449E+01 -.134E+03 -.581E+02   -.449E+01 0.132E+03 0.594E+02   -.148E-01 0.138E+01 -.129E+01   0.140E-03 0.714E-03 0.125E-03
   0.267E+01 0.150E+03 0.516E+02   -.269E+01 -.149E+03 -.530E+02   0.165E-01 -.140E+01 0.131E+01   -.302E-04 -.588E-03 -.317E-03
   0.369E+01 -.136E+03 0.378E+02   -.366E+01 0.134E+03 -.392E+02   -.201E-01 0.139E+01 0.134E+01   -.438E-04 0.111E-02 0.335E-03
   0.278E+01 0.150E+03 -.466E+02   -.273E+01 -.149E+03 0.479E+02   -.561E-01 -.137E+01 -.130E+01   -.880E-04 -.498E-03 -.348E-03
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 -----------------------------------------------------------------------------------------------
   0.466E+03 -.389E+00 -.137E+01   0.213E-12 0.000E+00 -.568E-13   -.466E+03 0.501E+00 0.148E+01   -.287E-01 0.175E-01 -.119E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002031     -0.003630      0.036231
      0.00000     12.39458      3.05075         0.001014      0.015218     -0.036938
      1.93346     10.46111      5.78509         0.001480     -0.013729     -0.036734
      1.93346     12.39458      1.68358         0.000818      0.016559      0.032680
      0.03454     18.24981      4.41036        -0.009996     -0.001041     -0.005598
      0.03814      4.60133      3.05323        -0.000563      0.007559      0.019725
      1.96895     18.24507      5.79538        -0.012477      0.005580      0.006199
      1.97603      4.60840      1.67497        -0.021761     -0.010311     -0.010365
      0.01190      6.58373      4.39906        -0.004290     -0.017978      0.018897
      0.00651     16.26901      3.06620        -0.012438      0.003029     -0.006883
      1.94361      6.58648      5.79573         0.004881      0.015314      0.004564
      1.93746     16.26750      1.67046        -0.007959     -0.010652     -0.002359
      0.00000     14.32804      4.41792         0.004598     -0.014050      0.041695
      0.00000      8.52765      3.05075         0.008945      0.021649     -0.047755
      1.93346     14.32804      5.78509        -0.001148     -0.019085     -0.037148
      1.93346      8.52765      1.68358         0.002671      0.025991      0.038745
      0.00000     10.46111      9.88659         0.002960     -0.015800      0.034104
      0.00000     12.39458      8.51942         0.001045      0.014390     -0.031780
      1.93346     10.46111     11.25376         0.001092     -0.016696     -0.029464
      1.93346     12.39458      7.15225         0.001781      0.017337      0.033432
      0.03150     18.24655      9.88143        -0.014264      0.000048     -0.016690
      0.04221      4.60456      8.52671         0.002405      0.000512      0.012575
      1.96732     18.24405     11.26207         0.002504     -0.002454      0.010643
      1.97625      4.60786      7.13900        -0.017435     -0.004243     -0.000677
      0.00471      6.58484      9.87018        -0.004173     -0.002665      0.013091
      0.00375     16.26926      8.53405        -0.000653      0.001444     -0.001904
      1.93688      6.58543     11.26653         0.001851      0.005631     -0.005433
      1.93728     16.26838      7.14017        -0.007041     -0.023444      0.000996
      0.00000     14.32804      9.88659         0.001122     -0.018344      0.040183
      0.00000      8.52765      8.51942         0.002128      0.015077     -0.035756
      1.93346     14.32804     11.25376         0.001282     -0.024590     -0.033030
      1.93346      8.52765      7.15225         0.004828      0.018585      0.026841
      0.00000     10.46111     15.35526         0.000692     -0.014240      0.041026
      0.00000     12.39458     13.98809         0.001693      0.018127     -0.034987
      1.93346     10.46111      0.31642         0.003664     -0.006028     -0.040321
      1.93346     12.39458     12.62092         0.001431      0.012908      0.038824
      0.03200     18.24442     15.34460        -0.010764      0.011492     -0.004753
      0.03875      4.60785     13.99723        -0.007155     -0.007926     -0.001751
      1.96556     18.24488      0.32566         0.004707      0.002233      0.005725
      1.97272      4.60600     12.61043        -0.001049     -0.001347     -0.007649
      0.00662      6.58644     15.34272        -0.003246      0.000821      0.007979
      0.00279     16.26747     14.00195        -0.001917     -0.014589     -0.019043
      1.93995      6.58645      0.33117        -0.000935      0.010474     -0.011235
      1.93724     16.26757     12.60822        -0.007269     -0.010298      0.004209
      0.00000     14.32804     15.35526        -0.000326     -0.028900      0.049911
      0.00000      8.52765     13.98809         0.005007      0.018588     -0.034994
      1.93346     14.32804      0.31642        -0.000112     -0.018045     -0.049300
      1.93346      8.52765     12.62092         0.001977      0.005000      0.041141
      3.86693     10.46111      4.41792         0.001985     -0.002554      0.032476
      3.86693     12.39458      3.05075         0.001375      0.014434     -0.033422
      5.80039     10.46111      5.78509         0.001203     -0.013113     -0.037302
      5.80039     12.39458      1.68358         0.000884      0.016294      0.031821
      3.89967     18.24681      4.40411        -0.004904     -0.004377      0.001021
      3.90546      4.60496      3.06580         0.002576      0.002821     -0.002240
      5.83149     18.24748      5.79400         0.008639     -0.002920      0.002730
      5.83426      4.60480      1.67181         0.011258     -0.001963     -0.011241
      3.87944      6.58686      4.40586        -0.000652      0.005148     -0.005121
      3.87090     16.26729      3.06245        -0.002795     -0.008334      0.002174
      5.81382      6.58684      5.79606         0.001506      0.002475      0.005973
      5.80642     16.26689      1.67310        -0.010065     -0.004700     -0.011590
      3.86693     14.32804      4.41792        -0.000227     -0.009813      0.035431
      3.86693      8.52765      3.05075         0.009283      0.018208     -0.035967
      5.80039     14.32804      5.78509         0.002935     -0.015639     -0.040295
      5.80039      8.52765      1.68358         0.000487      0.024060      0.037173
      3.86693     10.46111      9.88659         0.003071     -0.015639      0.033387
      3.86693     12.39458      8.51942         0.000851      0.013451     -0.030852
      5.80039     10.46111     11.25376         0.001761     -0.015922     -0.029177
      5.80039     12.39458      7.15225         0.001218      0.016774      0.034031
      3.89973     18.24557      9.87299        -0.014048     -0.004635      0.005441
      3.90857      4.60382      8.52808         0.002610     -0.002581     -0.004496
      5.82955     18.24559     11.26467         0.004056     -0.001119      0.002335
      5.84360      4.60619      7.13899        -0.011942     -0.006918      0.000999
      3.86939      6.58431      9.87051         0.009166      0.004277      0.011358
      3.87168     16.26623      8.53171        -0.008971      0.000217     -0.002102
      5.80401      6.58617     11.26370        -0.001026      0.007384      0.005929
      5.80486     16.26851      7.13983        -0.005567     -0.009490     -0.009514
      3.86693     14.32804      9.88659         0.001900     -0.028126      0.042340
      3.86693      8.52765      8.51942        -0.001652      0.005791     -0.035701
      5.80039     14.32804     11.25376        -0.000984     -0.022711     -0.035279
      5.80039      8.52765      7.15225         0.012463      0.017917      0.031085
      3.86693     10.46111     15.35526         0.001292     -0.014296      0.042660
      3.86693     12.39458     13.98809         0.001808      0.017614     -0.036251
      5.80039     10.46111      0.31642         0.003272     -0.005843     -0.039937
      5.80039     12.39458     12.62092         0.001422      0.013515      0.040087
      3.90073     18.24468     15.34550        -0.010014      0.011951      0.012480
      3.90587      4.60741     13.99915        -0.002910     -0.011324     -0.015601
      5.83441     18.24570      0.32901        -0.007197     -0.004214      0.004368
      5.83862      4.60769     12.60875         0.002615     -0.007554     -0.002783
      3.87233      6.58668     15.34218         0.002636      0.003741      0.008712
      3.86934     16.26710     14.00387         0.000151     -0.008261     -0.026183
      5.80517      6.58731      0.32947         0.005442     -0.010693      0.000730
      5.80183     16.26743     12.60865        -0.000282     -0.005155      0.013956
      3.86693     14.32804     15.35526        -0.000766     -0.033499      0.059665
      3.86693      8.52765     13.98809         0.002540      0.019420     -0.040914
      5.80039     14.32804      0.31642         0.005271     -0.011519     -0.044078
      5.80039      8.52765     12.62092         0.002110     -0.001427      0.036430
      7.46975     24.90338      8.57938        -0.003983      0.007054     -0.024527
      0.12289      3.29153      4.12397         0.004773      0.007227     -0.021368
      2.06016      3.30477      0.59684        -0.007841     -0.005901      0.009459
      0.12219      3.30172      9.60629         0.004170      0.008426     -0.013374
      2.05317      3.30811      6.05550        -0.010731     -0.012632      0.015859
      0.11747      3.30475     15.07570         0.005551      0.004398     -0.004924
      2.05504      3.30420     11.53033        -0.002251     -0.002793      0.015506
      3.98188      3.30178      4.14320         0.009296      0.007898     -0.000957
      5.91609      3.30256      0.59266         0.011068      0.004267      0.020962
      3.98333      3.30009      9.60605         0.018306      0.014538     -0.014685
      5.92260      3.30448      6.05951         0.000195     -0.001963      0.001979
      3.98589      3.30282     15.07603        -0.008318      0.008457     -0.006142
      5.92065      3.30400     11.53060         0.007069      0.003535      0.014066
      0.11467     19.55462      3.33403         0.000670      0.000780      0.006395
      2.05358     19.54602      6.87647        -0.014660      0.017439     -0.004264
      0.11088     19.55511      8.80882         0.005189     -0.001575      0.000055
      2.04774     19.54624     12.34089        -0.004235      0.012304      0.008858
      0.10999     19.54416     14.26229        -0.001678      0.009772     -0.004443
      2.04556     19.54519      1.40745        -0.014345      0.016170     -0.004307
      3.97466     19.54872      3.32562         0.001005      0.009245     -0.015478
      5.90990     19.55041      6.87187         0.001050      0.025675      0.008617
      3.97797     19.54849      8.79559        -0.000623      0.002011     -0.012278
      5.90922     19.55119     12.34021        -0.000199      0.010265      0.003888
      3.97874     19.54604     14.26516        -0.002145      0.009733     -0.005811
      5.91391     19.54677      1.40920        -0.006668      0.016559     -0.000693
      7.09462      3.20393      4.76556        -0.011686      0.021412      0.036102
      1.29648      3.22245     -0.04500        -0.004173      0.003967     -0.026813
      7.09884      3.22559     10.25798        -0.010886      0.011152     -0.001123
      1.29013      3.22385      5.41170         0.014379      0.015314     -0.007425
      7.09150      3.22813     15.72405         0.001993      0.003053      0.008139
      1.29656      3.22477     10.88016         0.002597      0.010426      0.000200
      3.22527      3.23033      4.79857         0.003753      0.003210     -0.014813
      5.15915      3.22406     -0.05899        -0.012693      0.008082     -0.009721
      3.22667      3.22780     10.25945        -0.001714      0.004000     -0.001805
      5.16293      3.22682      5.41083        -0.009455      0.007507     -0.002682
      3.22830      3.22726     15.72840         0.005519      0.006739     -0.006520
      5.16176      3.22204     10.88182        -0.002740      0.013242     -0.004799
      7.08796     19.63546      2.68710         0.001303     -0.018983     -0.007292
      1.29271     19.63361      7.52121        -0.002409     -0.011176      0.004455
      7.08751     19.63127      8.15876        -0.007756     -0.008026     -0.015171
      1.28725     19.62456     12.98891         0.007703     -0.008201     -0.000676
      7.08500     19.62116     13.61171         0.007677     -0.009121      0.008042
      1.28457     19.62795      2.05492         0.018129     -0.017411     -0.005794
      3.21817     19.62095      2.67029         0.010174     -0.007939      0.020586
      5.15013     19.62808      7.52118         0.014182     -0.014144      0.001664
      3.22220     19.62210      8.13949         0.007840     -0.006434      0.024800
      5.15209     19.62846     12.99279         0.005055     -0.012073     -0.006595
      3.22059     19.62331     13.61353         0.005652     -0.014379      0.010291
      5.15391     19.62692      2.05819         0.006808     -0.017248     -0.010235
      6.97240     26.97350     10.43163        -0.002758     -0.011019     -0.006984
      5.40037     26.30093     10.94549         0.007669     -0.024371     -0.011062
      6.85176     26.04946     11.95159        -0.004369      0.002585     -0.013534
      6.68428     23.61771     11.86869         0.001120     -0.009383     -0.015543
      5.22260     23.62423     10.84766         0.012103      0.017351     -0.012718
      6.69881     22.78809     10.29038         0.003835      0.002489     -0.011391
      6.60655     27.12712      7.07073        -0.002227     -0.002873      0.002799
      6.16505     26.33982      5.53320        -0.000492      0.011588     -0.015254
      4.95564     26.48864      6.83543         0.002320     -0.019910      0.005849
      4.77201     23.81980      6.72559        -0.006217      0.017558      0.008944
      5.99499     23.91035      5.43171         0.001674     -0.007881     -0.031863
      6.31834     22.94343      6.89315        -0.002720      0.007974      0.001667
      0.60160     26.11975      8.53981         0.005531      0.006386     -0.000199
      0.43030     23.58819      8.44266        -0.001341     -0.012934      0.000906
      6.82294     24.88805     10.18727         0.026546     -0.006653     -0.029870
      6.48993     25.02721      7.15395         0.022121     -0.028185      0.024955
      6.49121     26.10498     10.90631        -0.014153      0.009443      0.022108
      6.33009     23.67838     10.82146        -0.025928      0.002685      0.024665
      6.02884     26.30063      6.63022        -0.015120      0.005454      0.021426
      5.86123     23.87600      6.52856         0.007071      0.011202      0.048279
 -----------------------------------------------------------------------------------
    total drift:                                0.002726      0.128981      0.092581


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8034534902 eV

  energy  without entropy=     -902.8927033708  energy(sigma->0) =     -902.83320345
 
 d Force = 0.1128365E-02[ 0.855E-03, 0.140E-02]  d Energy = 0.1116930E-02 0.114E-04
 d Force =-0.6264918E+01[-0.626E+01,-0.627E+01]  d Ewald  =-0.6264918E+01-0.240E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001117  1 .order   -0.001128   -0.001401   -0.000855
  (g-gl).g = 0.391E-02      g.g   = 0.367E-02  gl.gl    = 0.467E-02
 g(Force)  = 0.367E-02   g(Stress)= 0.000E+00 ortho     = 0.570E-05
 gamma     =   0.83805
 trial     =   0.38135
 opt step  =   0.97913  (harmonic =   0.97913) maximal distance =0.01744574
 next E    =  -902.804135   (d E  =  -0.00180)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  160(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.6897293E-03  (-0.1011638E+00)
 number of electron     595.9999769 magnetization 
 augmentation part       -4.7245334 magnetization 

  free energy =  -0.902802761687E+03  energy without entropy=  -0.902891137311E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  160(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1579700E-02  (-0.1944462E-02)
 number of electron     595.9999768 magnetization 
 augmentation part       -4.7197097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9705
  0.9705

  free energy =  -0.902804341387E+03  energy without entropy=  -0.902896681463E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  160(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.3367049E-04  (-0.1133835E-03)
 number of electron     595.9999769 magnetization 
 augmentation part       -4.7249626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9082
  1.3532  0.4633

  free energy =  -0.902804375058E+03  energy without entropy=  -0.902888059333E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  160(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2433505E-03  (-0.6424422E-04)
 number of electron     595.9999768 magnetization 
 augmentation part       -4.7197259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2217
  2.3578  0.9790  0.3284

  free energy =  -0.902804131707E+03  energy without entropy=  -0.902896384586E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  160(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.6188808E-04  (-0.2992432E-04)
 number of electron     595.9999768 magnetization 
 augmentation part       -4.7204218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1543
  2.3318  0.9788  0.9788  0.3280

  free energy =  -0.902804069819E+03  energy without entropy=  -0.902893583747E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  160(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.4261863E-05  (-0.6540791E-05)
 number of electron     595.9999768 magnetization 
 augmentation part       -4.7204218 magnetization 

  free energy =  -0.902804074081E+03  energy without entropy=  -0.902893459381E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6378       2 -87.6374       3 -87.6352       4 -87.6361       5 -88.0198
       6 -88.0201       7 -88.0183       8 -88.0148       9 -87.6258      10 -87.6227
      11 -87.6216      12 -87.6198      13 -87.6456      14 -87.6476      15 -87.6445
      16 -87.6454      17 -87.6372      18 -87.6373      19 -87.6363      20 -87.6357
      21 -88.0131      22 -88.0190      23 -88.0111      24 -88.0187      25 -87.6218
      26 -87.6243      27 -87.6211      28 -87.6223      29 -87.6472      30 -87.6453
      31 -87.6452      32 -87.6447      33 -87.6361      34 -87.6357      35 -87.6362
      36 -87.6359      37 -88.0148      38 -88.0125      39 -88.0173      40 -88.0158
      41 -87.6231      42 -87.6206      43 -87.6219      44 -87.6199      45 -87.6437
      46 -87.6460      47 -87.6439      48 -87.6464      49 -87.6364      50 -87.6367
      51 -87.6361      52 -87.6359      53 -88.0153      54 -88.0157      55 -88.0173
      56 -88.0196      57 -87.6214      58 -87.6201      59 -87.6218      60 -87.6196
      61 -87.6458      62 -87.6466      63 -87.6456      64 -87.6453      65 -87.6376
      66 -87.6367      67 -87.6364      68 -87.6367      69 -88.0123      70 -88.0183
      71 -88.0159      72 -88.0161      73 -87.6220      74 -87.6208      75 -87.6208
      76 -87.6227      77 -87.6459      78 -87.6465      79 -87.6462      80 -87.6452
      81 -87.6369      82 -87.6369      83 -87.6361      84 -87.6363      85 -88.0161
      86 -88.0165      87 -88.0165      88 -88.0162      89 -87.6225      90 -87.6199
      91 -87.6235      92 -87.6224      93 -87.6447      94 -87.6464      95 -87.6440
      96 -87.6470      97 -86.2408      98 -74.8287      99 -74.8322     100 -74.8211
     101 -74.8307     102 -74.8065     103 -74.8198     104 -74.8048     105 -74.8161
     106 -74.8092     107 -74.8074     108 -74.8153     109 -74.8249     110 -74.8192
     111 -74.8304     112 -74.8116     113 -74.8137     114 -74.8118     115 -74.8250
     116 -74.8092     117 -74.8160     118 -74.8007     119 -74.8204     120 -74.8144
     121 -74.8152     122 -38.2470     123 -38.2344     124 -38.2062     125 -38.2212
     126 -38.2027     127 -38.2108     128 -38.1709     129 -38.2085     130 -38.1955
     131 -38.2069     132 -38.1990     133 -38.2220     134 -38.2142     135 -38.2334
     136 -38.2301     137 -38.2070     138 -38.1981     139 -38.2091     140 -38.1803
     141 -38.2111     142 -38.1705     143 -38.2079     144 -38.1984     145 -38.2050
     146 -34.9880     147 -34.7111     148 -34.7898     149 -34.7846     150 -34.6969
     151 -34.9751     152 -34.9959     153 -34.7897     154 -34.6973     155 -34.6950
     156 -34.7934     157 -34.9843     158 -33.4963     159 -33.4844     160 -66.0607
     161 -66.0434     162 -52.1440     163 -52.1314     164 -52.1232     165 -52.1172
 
 
 
 E-fermi :   2.2639     XC(G=0):  -6.8051     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4991      2.00000
      2     -19.4969      2.00000
      3     -19.4698      2.00000
      4     -19.4690      2.00000
      5     -19.4686      2.00000
      6     -19.4642      2.00000
      7     -19.0220      2.00000
      8     -19.0183      2.00000
      9     -19.0161      2.00000
     10     -19.0148      2.00000
     11     -19.0145      2.00000
     12     -19.0119      2.00000
     13     -19.0112      2.00000
     14     -19.0076      2.00000
     15     -19.0058      2.00000
     16     -19.0052      2.00000
     17     -19.0041      2.00000
     18     -18.9991      2.00000
     19     -18.6037      2.00000
     20     -18.6018      2.00000
     21     -18.6009      2.00000
     22     -18.5983      2.00000
     23     -18.5620      2.00000
     24     -18.5589      2.00000
     25     -15.4577      2.00000
     26     -15.2152      2.00000
     27     -10.5513      2.00000
     28     -10.4890      2.00000
     29     -10.2314      2.00000
     30      -9.8981      2.00000
     31      -9.7618      2.00000
     32      -9.7615      2.00000
     33      -9.4487      2.00000
     34      -9.4481      2.00000
     35      -9.4358      2.00000
     36      -9.0315      2.00000
     37      -9.0308      2.00000
     38      -8.9224      2.00000
     39      -8.7640      2.00000
     40      -8.6139      2.00000
     41      -8.6125      2.00000
     42      -8.3915      2.00000
     43      -8.3911      2.00000
     44      -8.3500      2.00000
     45      -8.2792      2.00000
     46      -8.2784      2.00000
     47      -8.2551      2.00000
     48      -8.2546      2.00000
     49      -8.1287      2.00000
     50      -8.1187      2.00000
     51      -8.1168      2.00000
     52      -8.1164      2.00000
     53      -8.1152      2.00000
     54      -8.1033      2.00000
     55      -8.1024      2.00000
     56      -8.0392      2.00000
     57      -8.0354      2.00000
     58      -8.0241      2.00000
     59      -8.0210      2.00000
     60      -8.0188      2.00000
     61      -8.0172      2.00000
     62      -8.0160      2.00000
     63      -8.0157      2.00000
     64      -7.8120      2.00000
     65      -7.8101      2.00000
     66      -7.8085      2.00000
     67      -7.8075      2.00000
     68      -7.7884      2.00000
     69      -7.7824      2.00000
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    266      -0.4979      2.00000
    267      -0.3749      2.00000
    268      -0.3735      2.00000
    269      -0.2513      2.00000
    270      -0.2499      2.00000
    271      -0.2495      2.00000
    272      -0.2486      2.00000
    273      -0.1526      2.00000
    274      -0.1516      2.00000
    275      -0.0891      2.00000
    276      -0.0882      2.00000
    277      -0.0590      2.00000
    278      -0.0582      2.00000
    279       0.0296      2.00000
    280       0.0301      2.00000
    281       0.0307      2.00000
    282       0.0317      2.00000
    283       0.1092      2.00000
    284       0.1098      2.00000
    285       0.1106      2.00000
    286       0.1119      2.00000
    287       0.4353      2.00000
    288       0.4359      2.00000
    289       0.4369      2.00000
    290       0.4370      2.00000
    291       0.6079      2.00000
    292       0.6084      2.00000
    293       0.6087      2.00000
    294       0.6094      2.00000
    295       0.6555      2.00000
    296       0.6557      2.00000
    297       1.5101      2.00000
    298       2.1029      1.98276
    299       2.5076     -0.07090
    300       2.5079     -0.07091
    301       2.7716     -0.00195
    302       2.7725     -0.00191
    303       3.0234     -0.00000
    304       3.0238     -0.00000
    305       3.3218     -0.00000
    306       3.3224     -0.00000
    307       3.3297     -0.00000
    308       3.3305     -0.00000
    309       3.3306     -0.00000
    310       3.3311     -0.00000
    311       3.4288     -0.00000
    312       3.4296     -0.00000
    313       3.4298     -0.00000
    314       3.4304     -0.00000
    315       3.6508     -0.00000
    316       3.6519     -0.00000
    317       3.6714     -0.00000
    318       3.6721     -0.00000
    319       3.6732     -0.00000
    320       3.6745     -0.00000
    321       3.7023     -0.00000
    322       3.7041     -0.00000
    323       3.7046     -0.00000
    324       3.7071     -0.00000
    325       3.7862     -0.00000
    326       3.7866     -0.00000
    327       3.7873     -0.00000
    328       3.7886     -0.00000
    329       4.0743     -0.00000
    330       4.0756     -0.00000
    331       4.0766     -0.00000
    332       4.0767     -0.00000
    333       4.1197     -0.00000
    334       4.1209     -0.00000
    335       4.2175     -0.00000
    336       4.2185     -0.00000
    337       4.2308     -0.00000
    338       4.2312     -0.00000
    339       4.4054     -0.00000
    340       4.4065     -0.00000
    341       4.4070     -0.00000
    342       4.4085     -0.00000
    343       4.5026     -0.00000
    344       4.5033     -0.00000
    345       4.5035     -0.00000
    346       4.5044     -0.00000
    347       4.5060     -0.00000
    348       4.5069     -0.00000
    349       4.5560     -0.00000
    350       4.5565     -0.00000
    351       4.5567     -0.00000
    352       4.5583     -0.00000
    353       4.5973     -0.00000
    354       4.5997     -0.00000
    355       4.8337     -0.00000
    356       4.8355     -0.00000
    357       4.8362     -0.00000
    358       4.8370     -0.00000
    359       4.9632     -0.00000
    360       4.9650     -0.00000
    361       5.0041     -0.00000
    362       5.0049     -0.00000
    363       5.0051     -0.00000
    364       5.0053     -0.00000
    365       5.0099     -0.00000
    366       5.0112     -0.00000
    367       5.1369     -0.00000
    368       5.1382     -0.00000
    369       5.1390     -0.00000
    370       5.1395     -0.00000
    371       5.1582     -0.00000
    372       5.1609     -0.00000
    373       5.3232     -0.00000
    374       5.3259     -0.00000
    375       5.3701     -0.00000
    376       5.3705     -0.00000
    377       5.3713     -0.00000
    378       5.3714     -0.00000
    379       5.4254     -0.00000
    380       5.4267     -0.00000
    381       5.4269     -0.00000
    382       5.4275     -0.00000
    383       5.6607     -0.00000
    384       5.6609     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.414  36.861  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.933   0.000   0.000
 -0.000  -0.000   0.000   4.255   0.000   0.000   7.933   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.933   0.000   0.000  14.801   0.000   0.000
 -0.000  -0.000   0.000   7.933   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.001   0.002   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23663.73264-33624.24855 23889.26004    46.31181   -45.03630    97.11386
  Hartree 30509.90987-24467.25596 29679.76656    30.37433   -44.55614    70.44624
  E(xc)   -2173.65385 -2177.01242 -2170.82334     0.05774     0.03888     0.05638
  Local  -61594.30330 50585.01292-60910.35467   -74.46966    91.06038  -165.76563
  n-local  2965.62559  2971.40642  2980.86185     0.41094    -0.01056     0.61870
  augment  -398.42579  -385.38578  -397.39441    -0.08815    -0.05419    -0.07366
  Kinetic  6759.02425  6813.10920  6615.55316    -2.31221    -1.42572    -2.38978
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7395832    -22.0231498    -50.7798042      0.2847933      0.0163525      0.0061257
  in kB       -2.5458861     -9.7687288    -22.5242138      0.1263247      0.0072534      0.0027171
  external PRESSURE =     -11.6129429 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.288E-02 0.277E+02 0.168E+01   -.226E-02 -.276E+02 -.171E+01   0.147E-02 -.528E-01 0.589E-01   -.109E-04 -.122E-03 -.755E-04
   -.827E-04 -.160E+02 0.174E+01   -.837E-03 0.159E+02 -.171E+01   0.203E-02 0.583E-01 -.620E-01   0.380E-04 0.262E-03 -.319E-04
   0.719E-02 0.276E+02 0.156E+01   -.718E-02 -.275E+02 -.152E+01   0.151E-02 -.509E-01 -.746E-01   -.947E-04 -.883E-04 0.631E-04
   0.377E-02 -.164E+02 0.871E+00   -.453E-02 0.163E+02 -.906E+00   0.175E-02 0.578E-01 0.675E-01   -.691E-04 0.281E-03 -.191E-03
   0.155E+01 -.148E+03 -.358E+02   -.156E+01 0.147E+03 0.372E+02   -.253E-02 0.136E+01 -.135E+01   -.159E-03 0.122E-03 -.497E-03
   0.281E+01 0.163E+03 0.586E+02   -.279E+01 -.162E+03 -.599E+02   -.315E-01 -.132E+01 0.141E+01   -.508E-05 -.845E-03 0.827E-03
   0.255E+01 -.142E+03 0.652E+02   -.254E+01 0.141E+03 -.665E+02   -.136E-01 0.144E+01 0.136E+01   -.799E-04 -.118E-02 -.515E-03
   0.274E+01 0.166E+03 -.471E+02   -.276E+01 -.165E+03 0.484E+02   0.477E-04 -.135E+01 -.135E+01   0.284E-03 -.290E-03 0.232E-03
   0.215E+00 0.109E+03 0.654E+01   -.203E+00 -.109E+03 -.704E+01   -.171E-01 0.257E+00 0.505E+00   0.215E-03 -.455E-03 0.429E-03
   0.170E+00 -.100E+03 0.384E+01   -.148E+00 0.101E+03 -.332E+01   -.383E-01 -.275E+00 -.510E+00   0.264E-03 -.213E-03 -.331E-03
   0.367E+00 0.106E+03 0.173E+01   -.333E+00 -.107E+03 -.121E+01   -.294E-01 0.343E+00 -.513E+00   -.190E-03 -.520E-03 -.460E-04
   0.269E+00 -.103E+03 0.510E+01   -.247E+00 0.103E+03 -.563E+01   -.291E-01 -.304E+00 0.524E+00   -.355E-03 -.494E-03 0.433E-03
   0.280E-01 -.585E+02 0.350E+01   -.304E-01 0.585E+02 -.345E+01   0.657E-02 0.658E-01 -.113E-02   0.439E-04 0.507E-03 -.135E-03
   0.102E+00 0.714E+02 0.203E+01   -.984E-01 -.714E+02 -.208E+01   0.472E-02 -.660E-01 0.116E-01   -.288E-04 0.296E-04 -.808E-04
   0.290E-01 -.570E+02 0.342E+01   -.401E-01 0.569E+02 -.346E+01   0.103E-01 0.636E-01 -.293E-02   0.291E-04 0.791E-03 0.338E-03
   0.422E-01 0.720E+02 0.996E+00   -.586E-01 -.719E+02 -.953E+00   0.191E-01 -.598E-01 -.307E-02   0.922E-05 -.199E-03 -.570E-03
   -.196E-02 0.276E+02 -.820E+00   0.173E-02 -.276E+02 0.789E+00   0.308E-02 -.581E-01 0.652E-01   0.742E-05 0.117E-04 0.175E-03
   -.117E-01 -.141E+02 0.185E+00   0.118E-01 0.140E+02 -.156E+00   0.127E-02 0.599E-01 -.605E-01   0.582E-05 0.216E-03 -.223E-04
   -.594E-02 0.277E+02 -.141E+01   0.238E-02 -.277E+02 0.144E+01   0.471E-02 -.607E-01 -.656E-01   0.270E-05 -.104E-03 0.230E-03
   0.615E-02 -.143E+02 0.114E+01   -.590E-02 0.143E+02 -.118E+01   0.151E-02 0.584E-01 0.730E-01   -.237E-04 0.379E-03 -.399E-04
   0.455E+00 -.131E+03 -.573E+02   -.445E+00 0.130E+03 0.587E+02   -.204E-01 0.136E+01 -.136E+01   -.602E-03 0.455E-03 -.726E-05
   0.191E+01 0.150E+03 0.518E+02   -.194E+01 -.148E+03 -.531E+02   0.224E-01 -.138E+01 0.135E+01   0.814E-04 -.858E-03 -.174E-03
   0.145E+01 -.139E+03 0.389E+02   -.147E+01 0.138E+03 -.402E+02   0.143E-01 0.135E+01 0.131E+01   0.247E-03 0.102E-02 0.663E-03
   0.231E+01 0.152E+03 -.469E+02   -.228E+01 -.150E+03 0.482E+02   -.400E-01 -.142E+01 -.134E+01   0.377E-04 -.110E-02 -.522E-03
   0.264E+00 0.105E+03 0.549E-01   -.233E+00 -.105E+03 -.563E+00   -.350E-01 0.296E+00 0.508E+00   0.104E-03 -.403E-03 0.614E-03
   -.136E+00 -.890E+02 -.128E+01   0.155E+00 0.893E+02 0.181E+01   -.225E-01 -.311E+00 -.522E+00   -.182E-04 0.463E-03 -.671E-03
   0.229E+00 0.106E+03 -.590E+01   -.205E+00 -.107E+03 0.641E+01   -.211E-01 0.327E+00 -.507E+00   -.238E-03 -.121E-03 0.559E-04
   0.310E+00 -.906E+02 0.625E+01   -.277E+00 0.909E+02 -.678E+01   -.414E-01 -.323E+00 0.542E+00   -.171E-03 -.235E-03 -.481E-03
   -.424E-01 -.553E+02 -.163E+01   0.354E-01 0.552E+02 0.167E+01   0.776E-02 0.805E-01 -.888E-02   -.853E-05 -.107E-03 -.518E-04
   0.730E-02 0.690E+02 0.140E+00   -.240E-01 -.689E+02 -.191E+00   0.188E-01 -.739E-01 0.175E-01   0.310E-04 -.701E-04 0.503E-04
   0.129E-01 -.564E+02 -.287E+01   -.203E-01 0.563E+02 0.283E+01   0.903E-02 0.643E-01 -.238E-03   0.104E-03 0.293E-04 0.246E-03
   0.882E-01 0.693E+02 0.117E+01   -.847E-01 -.692E+02 -.113E+01   0.226E-02 -.832E-01 -.182E-01   0.785E-05 -.298E-03 -.287E-03
   -.204E-02 0.279E+02 -.958E+00   -.156E-02 -.278E+02 0.922E+00   0.432E-02 -.573E-01 0.768E-01   0.346E-04 -.234E-03 -.608E-04
   -.441E-02 -.157E+02 -.184E+01   0.371E-02 0.157E+02 0.188E+01   0.242E-02 0.596E-01 -.723E-01   0.368E-04 -.777E-04 0.133E-04
   0.717E-02 0.279E+02 -.494E-01   -.707E-02 -.278E+02 0.844E-01   0.329E-02 -.499E-01 -.741E-01   -.181E-04 -.296E-03 -.734E-04
   -.939E-03 -.151E+02 -.210E+01   -.158E-02 0.151E+02 0.207E+01   0.393E-02 0.560E-01 0.754E-01   0.187E-04 0.256E-04 0.224E-04
   0.202E+01 -.160E+03 -.606E+02   -.203E+01 0.158E+03 0.619E+02   -.306E-02 0.140E+01 -.128E+01   -.223E-03 0.798E-03 -.151E-03
   0.219E+01 0.163E+03 0.435E+02   -.218E+01 -.161E+03 -.448E+02   -.190E-01 -.134E+01 0.129E+01   -.411E-03 -.528E-03 -.166E-03
   0.253E+01 -.162E+03 0.508E+02   -.252E+01 0.161E+03 -.521E+02   -.372E-02 0.138E+01 0.132E+01   -.204E-03 0.199E-02 0.911E-03
   0.242E+01 0.159E+03 -.606E+02   -.242E+01 -.158E+03 0.619E+02   -.610E-02 -.140E+01 -.135E+01   -.654E-04 -.605E-03 0.201E-03
   0.242E+00 0.112E+03 -.266E+00   -.215E+00 -.112E+03 -.266E+00   -.281E-01 0.312E+00 0.540E+00   0.571E-04 -.421E-04 -.130E-03
   0.104E+00 -.991E+02 -.862E+01   -.794E-01 0.994E+02 0.917E+01   -.245E-01 -.329E+00 -.564E+00   0.816E-04 0.491E-03 -.311E-03
   0.391E+00 0.112E+03 -.209E+01   -.358E+00 -.113E+03 0.262E+01   -.353E-01 0.318E+00 -.533E+00   -.678E-04 0.203E-03 -.104E-03
   0.163E+00 -.957E+02 -.531E+01   -.136E+00 0.960E+02 0.477E+01   -.394E-01 -.332E+00 0.544E+00   0.137E-03 0.410E-03 0.182E-03
   0.451E-02 -.608E+02 -.222E+01   -.162E-01 0.608E+02 0.226E+01   0.111E-01 0.535E-01 0.154E-01   0.948E-04 0.377E-04 0.677E-04
   0.470E-01 0.715E+02 -.195E+01   -.502E-01 -.714E+02 0.191E+01   0.730E-02 -.746E-01 0.398E-02   -.279E-04 -.248E-03 0.263E-03
   0.360E-01 -.614E+02 -.151E+00   -.417E-01 0.613E+02 0.120E+00   0.581E-02 0.577E-01 -.214E-01   -.658E-04 0.334E-03 0.561E-03
   0.104E-01 0.707E+02 -.238E+01   -.206E-01 -.706E+02 0.243E+01   0.124E-01 -.946E-01 -.512E-02   -.115E-04 -.211E-03 -.217E-04
   0.133E-02 0.277E+02 0.168E+01   -.277E-02 -.276E+02 -.171E+01   0.328E-02 -.480E-01 0.638E-01   -.340E-05 0.433E-04 0.515E-04
   0.177E-02 -.160E+02 0.174E+01   -.169E-02 0.159E+02 -.171E+01   0.130E-02 0.595E-01 -.644E-01   -.390E-04 0.300E-03 -.106E-03
   -.511E-02 0.276E+02 0.156E+01   0.269E-02 -.276E+02 -.153E+01   0.368E-02 -.529E-01 -.722E-01   0.787E-04 -.689E-04 0.115E-03
   -.352E-02 -.164E+02 0.871E+00   0.246E-02 0.163E+02 -.907E+00   0.196E-02 0.569E-01 0.687E-01   0.690E-04 0.203E-03 -.159E-03
   0.332E+01 -.149E+03 -.363E+02   -.332E+01 0.147E+03 0.377E+02   0.472E-02 0.138E+01 -.130E+01   -.206E-03 0.371E-03 -.116E-03
   0.239E+01 0.164E+03 0.592E+02   -.239E+01 -.162E+03 -.605E+02   0.926E-02 -.137E+01 0.130E+01   -.116E-03 -.143E-02 0.738E-03
   0.282E+01 -.138E+03 0.662E+02   -.281E+01 0.137E+03 -.675E+02   -.731E-02 0.134E+01 0.129E+01   0.179E-03 0.697E-03 0.112E-02
   0.263E+01 0.167E+03 -.474E+02   -.262E+01 -.165E+03 0.487E+02   -.116E-01 -.135E+01 -.132E+01   -.286E-03 -.659E-03 -.153E-03
   0.156E+00 0.108E+03 0.650E+01   -.140E+00 -.109E+03 -.700E+01   -.157E-01 0.334E+00 0.502E+00   -.298E-03 -.853E-03 0.127E-03
   0.306E+00 -.100E+03 0.389E+01   -.280E+00 0.101E+03 -.337E+01   -.270E-01 -.309E+00 -.524E+00   -.366E-03 -.487E-03 0.380E-04
   0.675E-01 0.106E+03 0.174E+01   -.575E-01 -.107E+03 -.123E+01   -.471E-02 0.317E+00 -.502E+00   0.116E-03 -.396E-03 0.220E-03
   0.182E+00 -.103E+03 0.510E+01   -.169E+00 0.103E+03 -.563E+01   -.259E-01 -.313E+00 0.521E+00   0.318E-03 -.223E-03 0.195E-03
   0.458E-01 -.586E+02 0.347E+01   -.537E-01 0.585E+02 -.344E+01   0.791E-02 0.723E-01 0.297E-02   -.669E-04 0.652E-03 0.237E-04
   0.860E-01 0.715E+02 0.204E+01   -.805E-01 -.714E+02 -.209E+01   0.390E-02 -.820E-01 0.176E-01   -.569E-04 -.131E-03 -.494E-03
   0.198E-01 -.569E+02 0.345E+01   -.260E-01 0.568E+02 -.349E+01   0.890E-02 0.659E-01 -.449E-02   -.124E-04 0.689E-03 0.287E-03
   -.961E-02 0.720E+02 0.990E+00   -.976E-02 -.719E+02 -.946E+00   0.196E-01 -.631E-01 -.358E-02   0.185E-04 -.279E-03 -.448E-03
   0.282E-02 0.276E+02 -.820E+00   -.316E-02 -.276E+02 0.790E+00   0.329E-02 -.643E-01 0.631E-01   -.333E-05 -.128E-04 0.150E-03
   0.116E-01 -.141E+02 0.183E+00   -.138E-01 0.140E+02 -.151E+00   0.319E-02 0.545E-01 -.624E-01   0.611E-05 0.178E-03 -.192E-04
   0.202E-02 0.277E+02 -.141E+01   -.384E-02 -.277E+02 0.145E+01   0.344E-02 -.584E-01 -.653E-01   0.324E-06 -.796E-04 0.236E-03
   -.522E-02 -.143E+02 0.115E+01   0.405E-02 0.143E+02 -.118E+01   0.243E-02 0.627E-01 0.698E-01   0.158E-04 0.312E-03 -.764E-04
   0.449E+01 -.134E+03 -.581E+02   -.450E+01 0.132E+03 0.594E+02   -.155E-01 0.136E+01 -.128E+01   0.221E-03 0.109E-02 0.252E-03
   0.268E+01 0.150E+03 0.516E+02   -.270E+01 -.149E+03 -.530E+02   0.134E-01 -.138E+01 0.132E+01   -.542E-04 -.108E-02 -.445E-03
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 -----------------------------------------------------------------------------------------------
   0.466E+03 -.266E+00 -.141E+01   0.711E-13 -.386E-11 0.256E-12   -.466E+03 0.377E+00 0.150E+01   -.440E-01 0.215E-01 -.171E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002025     -0.003586      0.035621
      0.00000     12.39458      3.05075         0.001098      0.014729     -0.036012
      1.93346     10.46111      5.78509         0.001382     -0.013420     -0.036383
      1.93346     12.39458      1.68358         0.000870      0.016362      0.032151
      0.03417     18.24997      4.40935        -0.013063     -0.016974     -0.002407
      0.03818      4.60145      3.05422        -0.002964      0.021011      0.012460
      1.96803     18.24398      5.79532        -0.007323      0.015575      0.006012
      1.97531      4.60838      1.67461        -0.018137      0.010840      0.004433
      0.01142      6.58428      4.40030        -0.004459     -0.020893      0.008089
      0.00670     16.26801      3.06528        -0.015197      0.012217      0.001423
      1.94366      6.58705      5.79549         0.004766      0.010015      0.007818
      1.93773     16.26651      1.67066        -0.007235      0.002403     -0.008425
      0.00000     14.32804      4.41792         0.004156     -0.015599      0.042189
      0.00000      8.52765      3.05075         0.008280      0.020701     -0.045782
      1.93346     14.32804      5.78509        -0.000860     -0.026058     -0.040574
      1.93346      8.52765      1.68358         0.002666      0.027158      0.039154
      0.00000     10.46111      9.88659         0.002813     -0.015765      0.033686
      0.00000     12.39458      8.51942         0.001251      0.014511     -0.031225
      1.93346     10.46111     11.25376         0.001102     -0.016370     -0.028903
      1.93346     12.39458      7.15225         0.001681      0.016724      0.033311
      0.03123     18.24626      9.88129        -0.010530      0.002213     -0.022143
      0.04227      4.60397      8.52672         0.000541      0.017845      0.005658
      1.96708     18.24423     11.26207         0.001164     -0.016199      0.007569
      1.97603      4.60803      7.13844        -0.018740      0.003269      0.005821
      0.00482      6.58472      9.87084        -0.004068     -0.002259      0.000536
      0.00391     16.26956      8.53300        -0.002993     -0.005829      0.007496
      1.93695      6.58579     11.26614         0.002659     -0.001573      0.004979
      1.93765     16.26724      7.14007        -0.008285     -0.011299      0.001605
      0.00000     14.32804      9.88659         0.000702     -0.013682      0.036586
      0.00000      8.52765      8.51942         0.002079      0.011421     -0.033797
      1.93346     14.32804     11.25376         0.001772     -0.022370     -0.031806
      1.93346      8.52765      7.15225         0.005661      0.020824      0.028087
      0.00000     10.46111     15.35526         0.000711     -0.013794      0.040633
      0.00000     12.39458     13.98809         0.001708      0.018058     -0.034589
      1.93346     10.46111      0.31642         0.003328     -0.006064     -0.039642
      1.93346     12.39458     12.62092         0.001377      0.012860      0.038524
      0.03168     18.24474     15.34427        -0.012456     -0.001806      0.008499
      0.03819      4.60793     13.99745        -0.004701      0.007843     -0.009394
      1.96497     18.24554      0.32616         0.006398     -0.022275     -0.008249
      1.97229      4.60578     12.61087        -0.001969      0.012113     -0.008439
      0.00615      6.58687     15.34300        -0.001562     -0.002397      0.007666
      0.00315     16.26737     14.00159         0.000050     -0.013407     -0.012996
      1.93989      6.58691      0.33080        -0.002965      0.006785     -0.006644
      1.93809     16.26762     12.60877        -0.011725     -0.011406     -0.001431
      0.00000     14.32804     15.35526        -0.000595     -0.028544      0.049027
      0.00000      8.52765     13.98809         0.004052      0.019662     -0.035293
      1.93346     14.32804      0.31642         0.000001     -0.021682     -0.052168
      1.93346      8.52765     12.62092         0.002119      0.005425      0.041017
      3.86693     10.46111      4.41792         0.001788     -0.003164      0.032944
      3.86693     12.39458      3.05075         0.001292      0.014057     -0.033377
      5.80039     10.46111      5.78509         0.001290     -0.012892     -0.037003
      5.80039     12.39458      1.68358         0.000923      0.016362      0.031616
      3.89859     18.24768      4.40388         0.004332     -0.018328      0.005081
      3.90468      4.60389      3.06530         0.007477      0.014886     -0.007642
      5.83134     18.24755      5.79380         0.004408     -0.013484     -0.012206
      5.83456      4.60420      1.67220         0.004154      0.015595     -0.001040
      3.87901      6.58577      4.40511        -0.000446      0.014453     -0.004746
      3.87097     16.26661      3.06264        -0.001501      0.004126      0.002164
      5.81276      6.58707      5.79628         0.005266     -0.002685      0.008415
      5.80644     16.26647      1.67299        -0.012710      0.002621     -0.015113
      3.86693     14.32804      4.41792        -0.000076     -0.013415      0.038312
      3.86693      8.52765      3.05075         0.009203      0.014929     -0.034774
      5.80039     14.32804      5.78509         0.002596     -0.020781     -0.043228
      5.80039      8.52765      1.68358         0.000219      0.025887      0.038970
      3.86693     10.46111      9.88659         0.002909     -0.016010      0.033449
      3.86693     12.39458      8.51942         0.000911      0.013737     -0.030587
      5.80039     10.46111     11.25376         0.001572     -0.015865     -0.028811
      5.80039     12.39458      7.15225         0.001225      0.016514      0.034109
      3.89949     18.24613      9.87354        -0.016171     -0.013910      0.001775
      3.90800      4.60291      8.52767         0.000888      0.006760     -0.003254
      5.82962     18.24616     11.26408         0.001227     -0.015246      0.004001
      5.84335      4.60597      7.13952        -0.011746      0.004256     -0.001542
      3.86933      6.58396      9.87058         0.009377      0.003645      0.003511
      3.87209     16.26695      8.53120        -0.009654     -0.005025      0.006014
      5.80388      6.58612     11.26330        -0.000366      0.006124      0.015828
      5.80490     16.26803      7.13915        -0.004656     -0.000806     -0.007119
      3.86693     14.32804      9.88659         0.002260     -0.023082      0.038722
      3.86693      8.52765      8.51942        -0.001404      0.004323     -0.034236
      5.80039     14.32804     11.25376        -0.000604     -0.019308     -0.033382
      5.80039      8.52765      7.15225         0.010569      0.020145      0.031994
      3.86693     10.46111     15.35526         0.001223     -0.014019      0.042369
      3.86693     12.39458     13.98809         0.001746      0.017530     -0.035907
      5.80039     10.46111      0.31642         0.003299     -0.006218     -0.039721
      5.80039     12.39458     12.62092         0.001529      0.013757      0.040035
      3.90011     18.24540     15.34549        -0.010850     -0.003806      0.019658
      3.90575      4.60723     13.99875        -0.004169      0.008079     -0.019215
      5.83386     18.24659      0.32912        -0.006471     -0.029033     -0.008177
      5.83857      4.60732     12.60898        -0.001551      0.013121      0.001411
      3.87228      6.58725     15.34227         0.004679     -0.005717      0.006178
      3.86973     16.26669     14.00360         0.004196      0.000441     -0.017457
      5.80490      6.58723      0.33018         0.006315     -0.011002      0.001029
      5.80241     16.26800     12.60879        -0.004088     -0.010121      0.005957
      3.86693     14.32804     15.35526        -0.000219     -0.035437      0.059833
      3.86693      8.52765     13.98809         0.002874      0.022243     -0.041850
      5.80039     14.32804      0.31642         0.004826     -0.013412     -0.045822
      5.80039      8.52765     12.62092         0.001904     -0.002555      0.034781
      7.47548     24.90335      8.57856         0.016386     -0.045752     -0.060262
      0.12269      3.29242      4.12500         0.011041     -0.002830     -0.020621
      2.06025      3.30626      0.59651        -0.011504     -0.028854     -0.007664
      0.12222      3.30191      9.60609        -0.016998     -0.006936      0.015413
      2.05306      3.30889      6.05497        -0.005024     -0.021612      0.015427
      0.11729      3.30595     15.07598         0.005116     -0.011903      0.007182
      2.05459      3.30455     11.53072         0.002278     -0.012191      0.011807
      3.98163      3.30165      4.14283         0.009939     -0.005925      0.007147
      5.91585      3.30373      0.59222         0.020473     -0.012944      0.015844
      3.98285      3.29958      9.60562         0.014820      0.006526     -0.005673
      5.92262      3.30587      6.05858         0.013842     -0.010743      0.010337
      3.98618      3.30350     15.07535        -0.010808     -0.009560      0.009238
      5.92065      3.30492     11.53061         0.020296     -0.015618      0.008216
      0.11415     19.55425      3.33281         0.003309      0.003449      0.008553
      2.05340     19.54542      6.87643        -0.011040      0.008955     -0.013631
      0.11026     19.55458      8.80836         0.018969     -0.002189      0.013365
      2.04714     19.54585     12.34066         0.003293      0.024191      0.010994
      0.10921     19.54368     14.26199        -0.000599      0.020712     -0.013531
      2.04478     19.54472      1.40778        -0.004258      0.032143     -0.001542
      3.97406     19.54928      3.32534        -0.001734      0.011911     -0.016403
      5.90981     19.54961      6.87195         0.016895      0.031291     -0.001095
      3.97740     19.54837      8.79620        -0.001497      0.012196     -0.020413
      5.90888     19.55095     12.33996         0.012021      0.018835      0.000530
      3.97823     19.54596     14.26522        -0.000308      0.020725     -0.012674
      5.91355     19.54607      1.40990         0.006440      0.031365     -0.003493
      7.09450      3.20491      4.76655        -0.016272      0.021097      0.040455
      1.29657      3.22288     -0.04527        -0.001967      0.005335     -0.025712
      7.09871      3.22612     10.25885         0.010190      0.013615     -0.019634
      1.28992      3.22446      5.41157         0.009894      0.014439     -0.013040
      7.09144      3.22916     15.72448         0.001925      0.002582      0.008024
      1.29677      3.22481     10.88005        -0.001379      0.011324     -0.000795
      3.22573      3.22898      4.79891         0.002208      0.007357     -0.017828
      5.15907      3.22493     -0.05919        -0.018372      0.008198     -0.014965
      3.22648      3.22688     10.25942         0.002289      0.006402     -0.005818
      5.16345      3.22776      5.41014        -0.023276      0.006854     -0.012323
      3.22871      3.22698     15.72774         0.007444      0.009184     -0.008849
      5.16231      3.22152     10.88203        -0.014171      0.014619     -0.011812
      7.08708     19.63418      2.68622        -0.000344     -0.016184     -0.010789
      1.29234     19.63291      7.52052        -0.008250     -0.008846      0.011389
      7.08717     19.63066      8.15868        -0.019740     -0.006682     -0.024773
      1.28683     19.62503     12.98833         0.001019     -0.009161      0.004585
      7.08449     19.61995     13.61098         0.007290     -0.007140      0.008429
      1.28388     19.62787      2.05486         0.008415     -0.016227      0.003080
      3.21731     19.62202      2.67038         0.011605     -0.009124      0.020861
      5.15010     19.62700      7.52020        -0.003054     -0.008920      0.018843
      3.22173     19.62224      8.13993         0.009344     -0.007754      0.026338
      5.15185     19.62845     12.99195        -0.004989     -0.010909      0.002305
      3.21993     19.62343     13.61403         0.004126     -0.013588      0.006975
      5.15357     19.62702      2.05804        -0.007169     -0.015709      0.002369
      6.97415     26.97368     10.42695        -0.038320     -0.066912      0.029818
      5.39904     26.29839     10.93331         0.002761     -0.024479     -0.008724
      6.84512     26.05065     11.94850        -0.004228     -0.001756     -0.011295
      6.67760     23.61581     11.86522         0.003746     -0.005476     -0.009487
      5.22200     23.62591     10.83544         0.004594      0.016433     -0.010751
      6.70092     22.78678     10.28544        -0.020128      0.047350      0.022142
      6.60693     27.12658      7.07556        -0.009420     -0.004436     -0.002971
      6.15958     26.34195      5.53858        -0.002284      0.016417     -0.035322
      4.95525     26.48621      6.84608         0.003059     -0.020878      0.006526
      4.77137     23.82144      6.73551        -0.001991      0.017082      0.008898
      5.98898     23.90879      5.43640         0.000541     -0.010583     -0.061010
      6.31802     22.94307      6.89680        -0.007450      0.003534     -0.002054
      0.60886     26.11722      8.53797         0.011225      0.023344      0.001352
      0.43784     23.58695      8.44086        -0.017055      0.014581      0.005194
      6.82806     24.88699     10.18486         0.011947     -0.004176      0.009347
      6.49451     25.02623      7.15408        -0.007701     -0.013279      0.013832
      6.49010     26.10337     10.90136         0.029139      0.088712     -0.021754
      6.32941     23.67849     10.81640         0.005569     -0.063132     -0.024282
      6.02775     26.30064      6.63532         0.008300     -0.010790      0.045812
      5.85974     23.87527      6.53279         0.023203      0.026858      0.084663
 -----------------------------------------------------------------------------------
    total drift:                                0.008003      0.133054      0.077199


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8040740811 eV

  energy  without entropy=     -902.8934593810  energy(sigma->0) =     -902.83386918
 
 d Force = 0.6475769E-03[-0.458E-04, 0.134E-02]  d Energy = 0.6205909E-03 0.270E-04
 d Force =-0.9789374E+01[-0.977E+01,-0.981E+01]  d Ewald  =-0.9789370E+01-0.358E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  161(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4844076E-03  (-0.4970154E-01)
 number of electron     595.9999762 magnetization 
 augmentation part       -4.7226694 magnetization 

  free energy =  -0.902804554227E+03  energy without entropy=  -0.902892766967E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  161(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.7665573E-03  (-0.9246182E-03)
 number of electron     595.9999762 magnetization 
 augmentation part       -4.7200414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8846
  0.8846

  free energy =  -0.902805320784E+03  energy without entropy=  -0.902897437805E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  161(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.1677893E-04  (-0.6819311E-04)
 number of electron     595.9999762 magnetization 
 augmentation part       -4.7241053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8910
  1.3788  0.4032

  free energy =  -0.902805337563E+03  energy without entropy=  -0.902890336753E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  161(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1617732E-03  (-0.2971923E-04)
 number of electron     595.9999762 magnetization 
 augmentation part       -4.7204837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2177
  2.3389  0.9840  0.3303

  free energy =  -0.902805175790E+03  energy without entropy=  -0.902895960797E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  161(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.5059497E-05  (-0.1368726E-04)
 number of electron     595.9999762 magnetization 
 augmentation part       -4.7207825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1786
  2.2930  1.0973  0.9954  0.3288

  free energy =  -0.902805170730E+03  energy without entropy=  -0.902894427395E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  161(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1124186E-05  (-0.3001942E-05)
 number of electron     595.9999762 magnetization 
 augmentation part       -4.7207825 magnetization 

  free energy =  -0.902805171855E+03  energy without entropy=  -0.902894489789E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6372       2 -87.6370       3 -87.6348       4 -87.6358       5 -88.0189
       6 -88.0191       7 -88.0175       8 -88.0144       9 -87.6253      10 -87.6223
      11 -87.6215      12 -87.6196      13 -87.6456      14 -87.6472      15 -87.6443
      16 -87.6448      17 -87.6367      18 -87.6368      19 -87.6358      20 -87.6353
      21 -88.0127      22 -88.0194      23 -88.0113      24 -88.0188      25 -87.6218
      26 -87.6239      27 -87.6209      28 -87.6219      29 -87.6467      30 -87.6452
      31 -87.6447      32 -87.6443      33 -87.6355      34 -87.6350      35 -87.6357
      36 -87.6353      37 -88.0149      38 -88.0126      39 -88.0172      40 -88.0158
      41 -87.6225      42 -87.6205      43 -87.6214      44 -87.6196      45 -87.6433
      46 -87.6456      47 -87.6434      48 -87.6462      49 -87.6361      50 -87.6365
      51 -87.6357      52 -87.6357      53 -88.0156      54 -88.0158      55 -88.0176
      56 -88.0189      57 -87.6213      58 -87.6200      59 -87.6214      60 -87.6192
      61 -87.6456      62 -87.6461      63 -87.6455      64 -87.6447      65 -87.6371
      66 -87.6363      67 -87.6359      68 -87.6364      69 -88.0128      70 -88.0185
      71 -88.0161      72 -88.0162      73 -87.6222      74 -87.6209      75 -87.6207
      76 -87.6228      77 -87.6453      78 -87.6460      79 -87.6455      80 -87.6447
      81 -87.6362      82 -87.6361      83 -87.6357      84 -87.6357      85 -88.0164
      86 -88.0169      87 -88.0167      88 -88.0162      89 -87.6223      90 -87.6200
      91 -87.6229      92 -87.6222      93 -87.6441      94 -87.6459      95 -87.6435
      96 -87.6465      97 -86.2402      98 -74.8280      99 -74.8308     100 -74.8220
     101 -74.8309     102 -74.8067     103 -74.8205     104 -74.8066     105 -74.8168
     106 -74.8110     107 -74.8096     108 -74.8175     109 -74.8265     110 -74.8176
     111 -74.8284     112 -74.8112     113 -74.8125     114 -74.8106     115 -74.8234
     116 -74.8084     117 -74.8171     118 -74.8008     119 -74.8202     120 -74.8139
     121 -74.8154     122 -38.2372     123 -38.2325     124 -38.2086     125 -38.2214
     126 -38.2024     127 -38.2114     128 -38.1739     129 -38.2037     130 -38.1956
     131 -38.2052     132 -38.2049     133 -38.2210     134 -38.2099     135 -38.2319
     136 -38.2240     137 -38.2087     138 -38.2003     139 -38.2106     140 -38.1849
     141 -38.2128     142 -38.1766     143 -38.2086     144 -38.2018     145 -38.2058
     146 -34.9991     147 -34.7130     148 -34.7906     149 -34.7843     150 -34.6998
     151 -34.9807     152 -35.0015     153 -34.7837     154 -34.7028     155 -34.6950
     156 -34.7782     157 -34.9890     158 -33.4971     159 -33.4838     160 -66.0576
     161 -66.0485     162 -52.1421     163 -52.1297     164 -52.1276     165 -52.1210
 
 
 
 E-fermi :   2.2642     XC(G=0):  -6.8049     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4999      2.00000
      2     -19.4972      2.00000
      3     -19.4706      2.00000
      4     -19.4696      2.00000
      5     -19.4693      2.00000
      6     -19.4643      2.00000
      7     -19.0213      2.00000
      8     -19.0180      2.00000
      9     -19.0170      2.00000
     10     -19.0151      2.00000
     11     -19.0149      2.00000
     12     -19.0120      2.00000
     13     -19.0115      2.00000
     14     -19.0074      2.00000
     15     -19.0072      2.00000
     16     -19.0063      2.00000
     17     -19.0057      2.00000
     18     -18.9993      2.00000
     19     -18.6044      2.00000
     20     -18.6026      2.00000
     21     -18.6011      2.00000
     22     -18.5980      2.00000
     23     -18.5628      2.00000
     24     -18.5588      2.00000
     25     -15.4575      2.00000
     26     -15.2150      2.00000
     27     -10.5528      2.00000
     28     -10.4902      2.00000
     29     -10.2311      2.00000
     30      -9.8979      2.00000
     31      -9.7615      2.00000
     32      -9.7612      2.00000
     33      -9.4484      2.00000
     34      -9.4479      2.00000
     35      -9.4355      2.00000
     36      -9.0311      2.00000
     37      -9.0304      2.00000
     38      -8.9221      2.00000
     39      -8.7642      2.00000
     40      -8.6135      2.00000
     41      -8.6124      2.00000
     42      -8.3912      2.00000
     43      -8.3908      2.00000
     44      -8.3499      2.00000
     45      -8.2792      2.00000
     46      -8.2785      2.00000
     47      -8.2549      2.00000
     48      -8.2541      2.00000
     49      -8.1287      2.00000
     50      -8.1185      2.00000
     51      -8.1166      2.00000
     52      -8.1160      2.00000
     53      -8.1147      2.00000
     54      -8.1029      2.00000
     55      -8.1021      2.00000
     56      -8.0390      2.00000
     57      -8.0349      2.00000
     58      -8.0238      2.00000
     59      -8.0210      2.00000
     60      -8.0185      2.00000
     61      -8.0168      2.00000
     62      -8.0158      2.00000
     63      -8.0156      2.00000
     64      -7.8116      2.00000
     65      -7.8099      2.00000
     66      -7.8082      2.00000
     67      -7.8073      2.00000
     68      -7.7880      2.00000
     69      -7.7821      2.00000
     70      -7.6783      2.00000
     71      -7.4318      2.00000
     72      -7.4287      2.00000
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    270      -0.2496      2.00000
    271      -0.2494      2.00000
    272      -0.2484      2.00000
    273      -0.1522      2.00000
    274      -0.1512      2.00000
    275      -0.0887      2.00000
    276      -0.0878      2.00000
    277      -0.0585      2.00000
    278      -0.0579      2.00000
    279       0.0298      2.00000
    280       0.0306      2.00000
    281       0.0312      2.00000
    282       0.0322      2.00000
    283       0.1095      2.00000
    284       0.1103      2.00000
    285       0.1110      2.00000
    286       0.1125      2.00000
    287       0.4358      2.00000
    288       0.4363      2.00000
    289       0.4370      2.00000
    290       0.4374      2.00000
    291       0.6081      2.00000
    292       0.6087      2.00000
    293       0.6091      2.00000
    294       0.6099      2.00000
    295       0.6560      2.00000
    296       0.6563      2.00000
    297       1.5054      2.00000
    298       2.1033      1.98236
    299       2.5079     -0.07090
    300       2.5083     -0.07091
    301       2.7722     -0.00193
    302       2.7729     -0.00190
    303       3.0235     -0.00000
    304       3.0241     -0.00000
    305       3.3224     -0.00000
    306       3.3229     -0.00000
    307       3.3303     -0.00000
    308       3.3308     -0.00000
    309       3.3310     -0.00000
    310       3.3314     -0.00000
    311       3.4291     -0.00000
    312       3.4299     -0.00000
    313       3.4301     -0.00000
    314       3.4304     -0.00000
    315       3.6514     -0.00000
    316       3.6524     -0.00000
    317       3.6720     -0.00000
    318       3.6726     -0.00000
    319       3.6737     -0.00000
    320       3.6750     -0.00000
    321       3.7027     -0.00000
    322       3.7044     -0.00000
    323       3.7054     -0.00000
    324       3.7079     -0.00000
    325       3.7864     -0.00000
    326       3.7866     -0.00000
    327       3.7875     -0.00000
    328       3.7888     -0.00000
    329       4.0743     -0.00000
    330       4.0756     -0.00000
    331       4.0767     -0.00000
    332       4.0770     -0.00000
    333       4.1197     -0.00000
    334       4.1210     -0.00000
    335       4.2178     -0.00000
    336       4.2185     -0.00000
    337       4.2312     -0.00000
    338       4.2316     -0.00000
    339       4.4054     -0.00000
    340       4.4067     -0.00000
    341       4.4071     -0.00000
    342       4.4090     -0.00000
    343       4.5030     -0.00000
    344       4.5037     -0.00000
    345       4.5039     -0.00000
    346       4.5048     -0.00000
    347       4.5065     -0.00000
    348       4.5072     -0.00000
    349       4.5562     -0.00000
    350       4.5568     -0.00000
    351       4.5569     -0.00000
    352       4.5585     -0.00000
    353       4.5974     -0.00000
    354       4.5997     -0.00000
    355       4.8341     -0.00000
    356       4.8356     -0.00000
    357       4.8361     -0.00000
    358       4.8370     -0.00000
    359       4.9638     -0.00000
    360       4.9653     -0.00000
    361       5.0045     -0.00000
    362       5.0053     -0.00000
    363       5.0054     -0.00000
    364       5.0056     -0.00000
    365       5.0103     -0.00000
    366       5.0115     -0.00000
    367       5.1375     -0.00000
    368       5.1383     -0.00000
    369       5.1394     -0.00000
    370       5.1397     -0.00000
    371       5.1589     -0.00000
    372       5.1613     -0.00000
    373       5.3233     -0.00000
    374       5.3258     -0.00000
    375       5.3708     -0.00000
    376       5.3714     -0.00000
    377       5.3718     -0.00000
    378       5.3721     -0.00000
    379       5.4258     -0.00000
    380       5.4270     -0.00000
    381       5.4274     -0.00000
    382       5.4280     -0.00000
    383       5.6609     -0.00000
    384       5.6612     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.414  36.861  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.933   0.000   0.000
 -0.000  -0.000   0.000   4.255   0.000   0.000   7.933   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.933   0.000   0.000  14.801   0.000   0.000
 -0.000  -0.000   0.000   7.933   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.002  -0.002   0.000   0.000   0.000  -0.000
  0.001   0.002   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000   0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23671.96400-33627.66059 23889.15154    46.17372   -44.61246    96.93024
  Hartree 30516.46310-24469.74964 29680.38743    30.24469   -44.33849    70.38578
  E(xc)   -2173.65694 -2177.01901 -2170.83360     0.05853     0.03826     0.05706
  Local  -61608.88457 50590.82507-60910.98551   -74.15668    90.42804  -165.53825
  n-local  2965.73281  2971.36172  2980.86494     0.39310     0.01544     0.60368
  augment  -398.43612  -385.37953  -397.39456    -0.08961    -0.05590    -0.07123
  Kinetic  6758.79363  6813.28294  6615.68972    -2.33802    -1.43889    -2.35097
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.6730880    -21.9880223    -50.7690394      0.2857351      0.0360114      0.0162996
  in kB       -2.5163911     -9.7531474    -22.5194389      0.1267425      0.0159735      0.0072299
  external PRESSURE =     -11.5963258 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.380E-02 0.277E+02 0.169E+01   -.323E-02 -.276E+02 -.171E+01   0.151E-02 -.521E-01 0.595E-01   0.298E-04 0.737E-05 -.360E-04
   0.910E-03 -.160E+02 0.174E+01   -.182E-02 0.159E+02 -.171E+01   0.208E-02 0.588E-01 -.623E-01   0.431E-04 0.446E-04 -.416E-04
   0.573E-02 0.276E+02 0.156E+01   -.597E-02 -.275E+02 -.152E+01   0.166E-02 -.511E-01 -.744E-01   -.277E-04 -.384E-04 0.331E-04
   0.302E-02 -.164E+02 0.875E+00   -.384E-02 0.163E+02 -.910E+00   0.180E-02 0.583E-01 0.678E-01   -.185E-04 0.502E-04 -.113E-03
   0.155E+01 -.148E+03 -.358E+02   -.156E+01 0.147E+03 0.372E+02   0.114E-02 0.136E+01 -.134E+01   -.112E-03 -.154E-03 -.517E-04
   0.281E+01 0.163E+03 0.586E+02   -.278E+01 -.162E+03 -.600E+02   -.324E-01 -.131E+01 0.139E+01   -.936E-04 0.161E-03 0.177E-03
   0.256E+01 -.142E+03 0.652E+02   -.255E+01 0.140E+03 -.665E+02   -.122E-01 0.143E+01 0.135E+01   -.251E-03 -.466E-03 0.124E-03
   0.277E+01 0.166E+03 -.471E+02   -.278E+01 -.165E+03 0.485E+02   0.254E-02 -.134E+01 -.134E+01   -.203E-03 0.332E-03 0.358E-03
   0.223E+00 0.109E+03 0.655E+01   -.208E+00 -.109E+03 -.705E+01   -.172E-01 0.266E+00 0.499E+00   0.455E-04 -.459E-03 0.314E-03
   0.173E+00 -.100E+03 0.384E+01   -.150E+00 0.101E+03 -.333E+01   -.392E-01 -.271E+00 -.505E+00   0.227E-04 -.113E-03 -.624E-04
   0.337E+00 0.106E+03 0.173E+01   -.306E+00 -.107E+03 -.121E+01   -.274E-01 0.334E+00 -.512E+00   -.280E-03 -.925E-04 0.246E-04
   0.244E+00 -.103E+03 0.512E+01   -.224E+00 0.103E+03 -.565E+01   -.265E-01 -.290E+00 0.522E+00   -.216E-03 -.550E-03 0.161E-03
   0.281E-01 -.585E+02 0.349E+01   -.311E-01 0.585E+02 -.345E+01   0.676E-02 0.657E-01 0.129E-02   0.123E-04 0.971E-04 0.476E-04
   0.983E-01 0.715E+02 0.202E+01   -.959E-01 -.714E+02 -.208E+01   0.532E-02 -.720E-01 0.147E-01   -.135E-04 0.118E-03 -.116E-03
   0.289E-01 -.569E+02 0.345E+01   -.394E-01 0.569E+02 -.348E+01   0.977E-02 0.558E-01 -.994E-02   0.219E-04 0.378E-03 0.345E-03
   0.428E-01 0.720E+02 0.981E+00   -.584E-01 -.719E+02 -.940E+00   0.182E-01 -.582E-01 -.845E-03   0.377E-04 0.101E-04 -.330E-03
   -.158E-02 0.276E+02 -.821E+00   0.122E-02 -.276E+02 0.790E+00   0.317E-02 -.586E-01 0.648E-01   0.236E-05 0.439E-04 0.970E-04
   -.970E-02 -.141E+02 0.179E+00   0.988E-02 0.140E+02 -.148E+00   0.121E-02 0.594E-01 -.611E-01   0.445E-04 0.925E-04 0.168E-04
   -.607E-02 0.277E+02 -.141E+01   0.280E-02 -.277E+02 0.144E+01   0.441E-02 -.611E-01 -.656E-01   0.135E-04 0.830E-05 0.115E-03
   0.510E-02 -.143E+02 0.113E+01   -.493E-02 0.143E+02 -.117E+01   0.150E-02 0.586E-01 0.725E-01   -.365E-05 0.198E-03 -.275E-04
   0.448E+00 -.131E+03 -.574E+02   -.440E+00 0.129E+03 0.587E+02   -.116E-01 0.135E+01 -.134E+01   -.178E-03 0.375E-03 -.264E-03
   0.190E+01 0.150E+03 0.518E+02   -.192E+01 -.148E+03 -.531E+02   0.190E-01 -.138E+01 0.135E+01   -.160E-03 -.944E-03 0.220E-03
   0.147E+01 -.139E+03 0.388E+02   -.148E+01 0.138E+03 -.401E+02   0.630E-02 0.135E+01 0.132E+01   0.507E-05 0.471E-03 0.122E-03
   0.231E+01 0.152E+03 -.469E+02   -.229E+01 -.150E+03 0.483E+02   -.383E-01 -.141E+01 -.133E+01   -.414E-04 -.725E-03 -.109E-03
   0.266E+00 0.105E+03 0.731E-01   -.234E+00 -.105E+03 -.579E+00   -.364E-01 0.298E+00 0.500E+00   -.133E-05 -.285E-03 0.314E-03
   -.122E+00 -.890E+02 -.130E+01   0.143E+00 0.893E+02 0.183E+01   -.253E-01 -.317E+00 -.521E+00   0.192E-03 0.228E-03 -.389E-03
   0.210E+00 0.106E+03 -.590E+01   -.188E+00 -.107E+03 0.641E+01   -.190E-01 0.323E+00 -.502E+00   -.151E-03 -.825E-04 0.966E-04
   0.285E+00 -.906E+02 0.623E+01   -.254E+00 0.909E+02 -.677E+01   -.398E-01 -.308E+00 0.543E+00   -.234E-03 -.308E-03 -.765E-04
   -.393E-01 -.553E+02 -.163E+01   0.313E-01 0.552E+02 0.168E+01   0.814E-02 0.849E-01 -.117E-01   0.237E-04 -.733E-04 -.514E-04
   0.824E-02 0.690E+02 0.131E+00   -.249E-01 -.689E+02 -.181E+00   0.187E-01 -.783E-01 0.187E-01   0.798E-05 0.117E-04 -.175E-04
   0.161E-01 -.564E+02 -.286E+01   -.225E-01 0.563E+02 0.283E+01   0.846E-02 0.655E-01 -.225E-03   0.390E-04 -.452E-04 0.139E-03
   0.866E-01 0.693E+02 0.115E+01   -.826E-01 -.692E+02 -.111E+01   0.223E-02 -.796E-01 -.150E-01   -.259E-05 -.116E-03 -.211E-03
   -.695E-03 0.279E+02 -.956E+00   -.269E-02 -.278E+02 0.919E+00   0.416E-02 -.574E-01 0.771E-01   0.438E-04 -.608E-04 -.387E-04
   -.352E-02 -.157E+02 -.184E+01   0.274E-02 0.157E+02 0.187E+01   0.251E-02 0.597E-01 -.725E-01   0.128E-04 -.660E-04 0.172E-04
   0.671E-02 0.279E+02 -.481E-01   -.671E-02 -.278E+02 0.835E-01   0.319E-02 -.491E-01 -.742E-01   -.165E-05 -.119E-03 -.584E-04
   -.978E-03 -.151E+02 -.210E+01   -.144E-02 0.151E+02 0.207E+01   0.379E-02 0.558E-01 0.751E-01   0.147E-04 -.659E-05 0.543E-04
   0.201E+01 -.160E+03 -.607E+02   -.202E+01 0.158E+03 0.619E+02   -.158E-02 0.140E+01 -.128E+01   -.146E-03 0.163E-03 -.402E-03
   0.220E+01 0.163E+03 0.435E+02   -.219E+01 -.161E+03 -.448E+02   -.147E-01 -.133E+01 0.129E+01   -.231E-03 -.203E-03 -.221E-03
   0.252E+01 -.162E+03 0.508E+02   -.251E+01 0.161E+03 -.521E+02   -.736E-02 0.138E+01 0.132E+01   -.784E-04 0.448E-03 0.518E-03
   0.243E+01 0.159E+03 -.606E+02   -.242E+01 -.158E+03 0.619E+02   -.970E-02 -.139E+01 -.135E+01   -.761E-04 -.391E-03 -.434E-04
   0.248E+00 0.112E+03 -.257E+00   -.220E+00 -.112E+03 -.275E+00   -.284E-01 0.309E+00 0.536E+00   0.215E-05 0.349E-04 0.631E-04
   0.947E-01 -.991E+02 -.865E+01   -.714E-01 0.994E+02 0.920E+01   -.236E-01 -.323E+00 -.555E+00   -.104E-04 -.234E-03 -.424E-03
   0.376E+00 0.112E+03 -.210E+01   -.344E+00 -.113E+03 0.262E+01   -.347E-01 0.312E+00 -.530E+00   -.212E-03 0.302E-03 -.674E-04
   0.159E+00 -.957E+02 -.531E+01   -.131E+00 0.961E+02 0.477E+01   -.420E-01 -.329E+00 0.537E+00   -.198E-05 -.888E-04 -.400E-04
   0.757E-02 -.609E+02 -.222E+01   -.189E-01 0.608E+02 0.226E+01   0.107E-01 0.544E-01 0.161E-01   0.388E-04 -.167E-03 -.415E-04
   0.444E-01 0.715E+02 -.194E+01   -.487E-01 -.714E+02 0.190E+01   0.766E-02 -.738E-01 0.231E-02   -.504E-04 -.299E-04 0.137E-03
   0.334E-01 -.614E+02 -.122E+00   -.393E-01 0.614E+02 0.950E-01   0.608E-02 0.520E-01 -.269E-01   -.500E-04 -.506E-04 0.231E-03
   0.102E-01 0.707E+02 -.238E+01   -.200E-01 -.706E+02 0.243E+01   0.121E-01 -.944E-01 -.367E-02   -.663E-06 -.370E-04 -.137E-06
   0.977E-04 0.277E+02 0.168E+01   -.160E-02 -.276E+02 -.171E+01   0.326E-02 -.482E-01 0.635E-01   -.431E-04 0.241E-04 -.213E-05
   0.645E-03 -.160E+02 0.174E+01   -.684E-03 0.159E+02 -.171E+01   0.133E-02 0.598E-01 -.640E-01   -.502E-04 0.851E-04 -.602E-04
   -.359E-02 0.276E+02 0.156E+01   0.151E-02 -.276E+02 -.153E+01   0.349E-02 -.525E-01 -.722E-01   0.216E-04 -.436E-04 0.200E-04
   -.263E-02 -.164E+02 0.875E+00   0.182E-02 0.163E+02 -.912E+00   0.188E-02 0.570E-01 0.688E-01   0.162E-04 0.427E-04 -.677E-04
   0.331E+01 -.149E+03 -.363E+02   -.332E+01 0.147E+03 0.376E+02   0.120E-01 0.139E+01 -.131E+01   -.150E-03 0.219E-03 -.127E-03
   0.242E+01 0.164E+03 0.593E+02   -.242E+01 -.162E+03 -.606E+02   0.916E-02 -.137E+01 0.131E+01   0.123E-03 -.727E-03 0.552E-03
   0.287E+01 -.139E+03 0.662E+02   -.285E+01 0.137E+03 -.675E+02   -.127E-01 0.135E+01 0.130E+01   0.366E-03 0.138E-03 0.486E-03
   0.264E+01 0.167E+03 -.475E+02   -.262E+01 -.165E+03 0.488E+02   -.125E-01 -.134E+01 -.131E+01   0.175E-03 0.167E-03 0.227E-03
   0.150E+00 0.108E+03 0.651E+01   -.136E+00 -.109E+03 -.702E+01   -.127E-01 0.337E+00 0.506E+00   -.927E-04 -.134E-03 0.338E-04
   0.296E+00 -.100E+03 0.390E+01   -.271E+00 0.101E+03 -.337E+01   -.258E-01 -.298E+00 -.526E+00   -.911E-04 -.504E-03 0.494E-04
   0.105E+00 0.106E+03 0.174E+01   -.919E-01 -.107E+03 -.122E+01   -.876E-02 0.314E+00 -.503E+00   0.249E-03 -.242E-03 0.150E-03
   0.202E+00 -.103E+03 0.511E+01   -.187E+00 0.103E+03 -.564E+01   -.300E-01 -.305E+00 0.521E+00   0.180E-03 -.422E-03 0.999E-04
   0.445E-01 -.586E+02 0.347E+01   -.518E-01 0.585E+02 -.343E+01   0.748E-02 0.676E-01 0.672E-02   -.376E-04 0.139E-03 0.966E-04
   0.832E-01 0.715E+02 0.203E+01   -.776E-01 -.714E+02 -.208E+01   0.374E-02 -.825E-01 0.194E-01   -.539E-04 -.146E-04 -.213E-03
   0.208E-01 -.569E+02 0.346E+01   -.274E-01 0.568E+02 -.350E+01   0.890E-02 0.599E-01 -.875E-02   -.182E-04 0.328E-03 0.129E-03
   -.965E-02 0.720E+02 0.986E+00   -.961E-02 -.719E+02 -.943E+00   0.195E-01 -.611E-01 -.309E-02   -.963E-05 -.836E-04 -.182E-03
   0.255E-02 0.276E+02 -.821E+00   -.273E-02 -.276E+02 0.792E+00   0.307E-02 -.640E-01 0.632E-01   0.337E-05 0.173E-04 0.698E-04
   0.979E-02 -.141E+02 0.177E+00   -.120E-01 0.140E+02 -.144E+00   0.317E-02 0.541E-01 -.629E-01   -.408E-04 0.490E-04 0.252E-04
   0.220E-02 0.277E+02 -.141E+01   -.423E-02 -.277E+02 0.144E+01   0.357E-02 -.582E-01 -.658E-01   -.135E-04 -.169E-04 0.129E-03
   -.434E-02 -.143E+02 0.114E+01   0.309E-02 0.143E+02 -.118E+01   0.251E-02 0.634E-01 0.693E-01   -.186E-05 0.113E-03 0.768E-05
   0.449E+01 -.134E+03 -.581E+02   -.449E+01 0.132E+03 0.594E+02   -.123E-01 0.136E+01 -.129E+01   -.429E-04 0.803E-03 -.231E-03
   0.272E+01 0.150E+03 0.516E+02   -.273E+01 -.149E+03 -.529E+02   0.110E-01 -.137E+01 0.132E+01   0.182E-03 -.960E-03 -.261E-03
   0.368E+01 -.136E+03 0.378E+02   -.366E+01 0.134E+03 -.392E+02   -.204E-01 0.137E+01 0.134E+01   0.175E-03 0.936E-03 0.210E-03
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 -----------------------------------------------------------------------------------------------
   0.466E+03 -.227E+00 -.151E+01   -.426E-13 -.301E-11 0.753E-12   -.466E+03 0.356E+00 0.160E+01   -.221E-01 0.193E-01 -.341E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002053     -0.003766      0.035177
      0.00000     12.39458      3.05075         0.001148      0.014397     -0.035621
      1.93346     10.46111      5.78509         0.001337     -0.013234     -0.036340
      1.93346     12.39458      1.68358         0.000894      0.016173      0.031827
      0.03371     18.24981      4.40862        -0.008898     -0.018654      0.000830
      0.03817      4.60188      3.05509        -0.004327      0.024286      0.004749
      1.96729     18.24350      5.79538        -0.004304      0.015160      0.002679
      1.97452      4.60855      1.67445        -0.012011      0.014935      0.004885
      0.01102      6.58431      4.40126        -0.003099     -0.014009      0.003136
      0.00657     16.26754      3.06467        -0.015498      0.015237      0.004938
      1.94377      6.58760      5.79545         0.003472      0.003698      0.007836
      1.93780     16.26589      1.67065        -0.006395      0.009919     -0.008651
      0.00000     14.32804      4.41792         0.003671     -0.015997      0.041718
      0.00000      8.52765      3.05075         0.007612      0.017842     -0.043238
      1.93346     14.32804      5.78509        -0.000736     -0.031318     -0.043539
      1.93346      8.52765      1.68358         0.002564      0.028137      0.039431
      0.00000     10.46111      9.88659         0.002748     -0.015820      0.033437
      0.00000     12.39458      8.51942         0.001382      0.014529     -0.031099
      1.93346     10.46111     11.25376         0.001104     -0.016247     -0.028829
      1.93346     12.39458      7.15225         0.001611      0.016145      0.033104
      0.03087     18.24609      9.88083        -0.004112     -0.001935     -0.015361
      0.04232      4.60386      8.52682        -0.003833      0.021880      0.005037
      1.96693     18.24409     11.26220        -0.004757     -0.014496      0.010690
      1.97558      4.60820      7.13816        -0.013848      0.004605      0.007705
      0.00483      6.58460      9.87129        -0.004295     -0.000432     -0.005963
      0.00398     16.26967      8.53242        -0.003962     -0.011473      0.008572
      1.93704      6.58600     11.26595         0.002972     -0.004931      0.008979
      1.93778     16.26629      7.14004        -0.008373      0.000163      0.001719
      0.00000     14.32804      9.88659         0.000142     -0.011334      0.034840
      0.00000      8.52765      8.51942         0.001962      0.008823     -0.032434
      1.93346     14.32804     11.25376         0.002048     -0.022084     -0.032006
      1.93346      8.52765      7.15225         0.006155      0.023309      0.029796
      0.00000     10.46111     15.35526         0.000765     -0.013564      0.040238
      0.00000     12.39458     13.98809         0.001682      0.017755     -0.034399
      1.93346     10.46111      0.31642         0.003129     -0.006120     -0.039434
      1.93346     12.39458     12.62092         0.001336      0.012729      0.038429
      0.03126     18.24493     15.34418        -0.010460     -0.003732      0.006620
      0.03773      4.60811     13.99744        -0.000976      0.012437     -0.005727
      1.96467     18.24563      0.32635         0.003289     -0.021443     -0.006157
      1.97196      4.60583     12.61103        -0.003584      0.015678     -0.009028
      0.00581      6.58712     15.34332        -0.000632     -0.004131      0.003710
      0.00339     16.26709     14.00114        -0.000338     -0.008776     -0.004653
      1.93980      6.58733      0.33044        -0.003253      0.002743     -0.002576
      1.93847     16.26747     12.60911        -0.013595     -0.010923     -0.007957
      0.00000     14.32804     15.35526        -0.000652     -0.028889      0.048396
      0.00000      8.52765     13.98809         0.003243      0.019811     -0.035029
      1.93346     14.32804      0.31642         0.000067     -0.024509     -0.054632
      1.93346      8.52765     12.62092         0.002272      0.005658      0.041286
      3.86693     10.46111      4.41792         0.001661     -0.003590      0.033224
      3.86693     12.39458      3.05075         0.001187      0.013821     -0.033599
      5.80039     10.46111      5.78509         0.001376     -0.012858     -0.037136
      5.80039     12.39458      1.68358         0.001026      0.016336      0.031655
      3.89792     18.24796      4.40381         0.008266     -0.015265      0.001021
      3.90428      4.60341      3.06483         0.007615      0.015430     -0.007419
      5.83131     18.24738      5.79347         0.001324     -0.009402     -0.012266
      5.83483      4.60404      1.67245         0.001652      0.023146      0.005328
      3.87872      6.58527      4.40453         0.001551      0.018000     -0.001498
      3.87099     16.26622      3.06281        -0.001727      0.010621     -0.000046
      5.81213      6.58719      5.79656         0.004516     -0.004266      0.009146
      5.80624     16.26623      1.67267        -0.015229      0.005495     -0.013938
      3.86693     14.32804      4.41792         0.000134     -0.015969      0.039963
      3.86693      8.52765      3.05075         0.009148      0.014128     -0.035128
      5.80039     14.32804      5.78509         0.002229     -0.024649     -0.045879
      5.80039      8.52765      1.68358         0.000200      0.026300      0.039694
      3.86693     10.46111      9.88659         0.002836     -0.016250      0.033420
      3.86693     12.39458      8.51942         0.000906      0.013892     -0.030615
      5.80039     10.46111     11.25376         0.001470     -0.015941     -0.028867
      5.80039     12.39458      7.15225         0.001205      0.016290      0.034282
      3.89906     18.24628      9.87393        -0.013917     -0.012591     -0.001639
      3.90763      4.60240      8.52734        -0.000231      0.014991     -0.001960
      5.82968     18.24630     11.26374        -0.001561     -0.015847      0.008454
      5.84298      4.60589      7.13985        -0.007509      0.010191     -0.002319
      3.86945      6.58379      9.87068         0.008282      0.002962     -0.001680
      3.87220     16.26736      8.53095        -0.009773     -0.010349      0.010000
      5.80379      6.58618     11.26329         0.000615      0.004601      0.018842
      5.80485     16.26769      7.13857        -0.002933      0.004843     -0.004330
      3.86693     14.32804      9.88659         0.002651     -0.020402      0.036873
      3.86693      8.52765      8.51942        -0.001067      0.003483     -0.033285
      5.80039     14.32804     11.25376        -0.000546     -0.017931     -0.032592
      5.80039      8.52765      7.15225         0.009496      0.021775      0.032855
      3.86693     10.46111     15.35526         0.001185     -0.013883      0.042012
      3.86693     12.39458     13.98809         0.001695      0.017280     -0.035728
      5.80039     10.46111      0.31642         0.003256     -0.006586     -0.039983
      5.80039     12.39458     12.62092         0.001591      0.013847      0.040036
      3.89951     18.24583     15.34580        -0.009170     -0.006470      0.010858
      3.90560      4.60723     13.99817        -0.003141      0.015762     -0.015680
      5.83339     18.24673      0.32906        -0.004056     -0.027164     -0.005598
      5.83851      4.60729     12.60916        -0.002923      0.018815     -0.000565
      3.87232      6.58753     15.34243         0.006568     -0.009576      0.003532
      3.87006     16.26642     14.00313         0.003430      0.006952     -0.006743
      5.80482      6.58699      0.33067         0.004454     -0.009525     -0.001468
      5.80274     16.26822     12.60898        -0.003630     -0.012241     -0.001832
      3.86693     14.32804     15.35526         0.000270     -0.035942      0.058906
      3.86693      8.52765     13.98809         0.003262      0.023317     -0.041881
      5.80039     14.32804      0.31642         0.004267     -0.015454     -0.047985
      5.80039      8.52765     12.62092         0.001800     -0.001854      0.034750
      7.47962     24.90258      8.57703         0.025534     -0.050231     -0.029875
      0.12273      3.29297      4.12537        -0.011719     -0.011168      0.003157
      2.06013      3.30680      0.59616        -0.014058     -0.031570     -0.008372
      0.12197      3.30193      9.60621        -0.007802     -0.009141      0.011217
      2.05290      3.30907      6.05487        -0.003874     -0.022308      0.016325
      0.11726      3.30657     15.07628         0.003964     -0.015471      0.007726
      2.05432      3.30459     11.53118         0.002409     -0.016152      0.005403
      3.98163      3.30146      4.14270         0.015271     -0.007858      0.005195
      5.91602      3.30431      0.59217         0.003801     -0.021975     -0.003386
      3.98277      3.29934      9.60523         0.008316      0.000167      0.005830
      5.92286      3.30663      6.05811         0.004935     -0.016697     -0.000395
      3.98621      3.30379     15.07504         0.002300     -0.012654      0.002487
      5.92098      3.30529     11.53075         0.009159     -0.022398     -0.004148
      0.11385     19.55406      3.33212        -0.002131      0.001526      0.008294
      2.05309     19.54515      6.87619        -0.013550      0.006881     -0.014522
      0.11014     19.55419      8.80826         0.004015      0.004498     -0.002733
      2.04678     19.54598     12.34068         0.010480      0.020327      0.001175
      0.10867     19.54369     14.26157         0.009955      0.016999     -0.001376
      2.04418     19.54493      1.40798         0.006042      0.026385     -0.014795
      3.97363     19.54986      3.32489         0.013622      0.001185      0.005710
      5.91003     19.54958      6.87198         0.017194      0.024419     -0.004916
      3.97700     19.54848      8.79627         0.014768      0.008390     -0.004227
      5.90883     19.55110     12.33979         0.013310      0.015739     -0.004425
      3.97787     19.54624     14.26505         0.009734      0.015101      0.000870
      5.91342     19.54611      1.41031         0.010096      0.025600     -0.011644
      7.09415      3.20591      4.76787         0.005842      0.023087      0.022675
      1.29660      3.22326     -0.04588        -0.001278      0.005653     -0.024903
      7.09879      3.22670     10.25913         0.004083      0.011964     -0.014349
      1.28995      3.22511      5.41126         0.007911      0.012649     -0.015554
      7.09144      3.22989     15.72489         0.002227      0.001867      0.007950
      1.29688      3.22502     10.87997        -0.001277      0.010971      0.001072
      3.22608      3.22820      4.79884        -0.002870      0.008613     -0.015693
      5.15872      3.22564     -0.05956        -0.001663      0.009760     -0.001861
      3.22639      3.22637     10.25931         0.008891      0.007683     -0.011427
      5.16343      3.22849      5.40947        -0.015212      0.007238     -0.005637
      3.22910      3.22694     15.72714        -0.004482      0.008786      0.000098
      5.16244      3.22141     10.88198        -0.004684      0.016287     -0.003640
      7.08649     19.63306      2.68545         0.003456     -0.013637     -0.009489
      1.29195     19.63229      7.52024        -0.007206     -0.007172      0.012027
      7.08662     19.63015      8.15822        -0.005346     -0.007192     -0.014169
      1.28655     19.62520     12.98801        -0.006273     -0.008269      0.010694
      7.08426     19.61902     13.61063        -0.003244     -0.003501     -0.000855
      1.28354     19.62755      2.05488        -0.002343     -0.013862      0.011956
      3.21692     19.62259      2.67078        -0.003101     -0.007053      0.007070
      5.15004     19.62613      7.51984        -0.005121     -0.005804      0.021479
      3.22157     19.62222      8.14067        -0.005588     -0.005277      0.012308
      5.15160     19.62826     12.99142        -0.006955     -0.009250      0.005076
      3.21955     19.62329     13.61449        -0.005841     -0.010697     -0.003310
      5.15323     19.62683      2.05797        -0.012263     -0.013612      0.007522
      6.97470     26.97270     10.42427        -0.025508     -0.038135      0.017969
      5.39819     26.29628     10.92495         0.003679     -0.018006     -0.007860
      6.84057     26.05142     11.94623        -0.003451      0.001749     -0.010855
      6.67315     23.61444     11.86273         0.003094     -0.007769     -0.009286
      5.22167     23.62732     10.82703        -0.001074      0.010337     -0.009716
      6.70201     22.78666     10.28247        -0.017500      0.030351      0.015978
      6.60702     27.12614      7.07877        -0.007910     -0.000295      0.001138
      6.15586     26.34366      5.54163        -0.006825      0.015273     -0.011524
      4.95503     26.48422      6.85337         0.003301     -0.021795      0.009627
      4.77090     23.82282      6.74236         0.006867      0.017442      0.011792
      5.98493     23.90756      5.43857        -0.006258     -0.012240     -0.016063
      6.31767     22.94288      6.89923        -0.005544     -0.005209      0.003879
      0.61395     26.11589      8.53676         0.008998      0.022557     -0.000108
      0.44266     23.58634      8.43973        -0.018879      0.016447      0.003791
      6.83171     24.88621     10.18340         0.009047      0.002680      0.015005
      6.49747     25.02535      7.15439        -0.022988      0.013525      0.008922
      6.48982     26.10373     10.89767         0.016366      0.031989     -0.016155
      6.32905     23.67753     10.81260         0.012847     -0.025403     -0.022067
      6.02716     26.30048      6.63951         0.017250     -0.023413      0.010800
      5.85912     23.87522      6.53702         0.014622      0.024583      0.016835
 -----------------------------------------------------------------------------------
    total drift:                                0.009231      0.148154      0.086369


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8051718546 eV

  energy  without entropy=     -902.8944897888  energy(sigma->0) =     -902.83494450
 
 d Force = 0.1111828E-02[ 0.794E-03, 0.143E-02]  d Energy = 0.1097773E-02 0.141E-04
 d Force =-0.4710823E+01[-0.470E+01,-0.472E+01]  d Ewald  =-0.4710821E+01-0.198E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001098  1 .order   -0.001112   -0.001430   -0.000794
  (g-gl).g = 0.438E-02      g.g   = 0.432E-02  gl.gl    = 0.367E-02
 g(Force)  = 0.432E-02   g(Stress)= 0.000E+00 ortho     =-0.767E-04
 gamma     =   1.19435
 trial     =   0.33778
 opt step  =   0.75989  (harmonic =   0.75989) maximal distance =0.01641001
 next E    =  -902.805682   (d E  =  -0.00161)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  162(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.4537335E-03  (-0.7760775E-01)
 number of electron     595.9999755 magnetization 
 augmentation part       -4.7231320 magnetization 

  free energy =  -0.902804716997E+03  energy without entropy=  -0.902892543403E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  162(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1186894E-02  (-0.1437705E-02)
 number of electron     595.9999755 magnetization 
 augmentation part       -4.7198558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8848
  0.8848

  free energy =  -0.902805903891E+03  energy without entropy=  -0.902898569308E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  162(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2081433E-04  (-0.1052695E-03)
 number of electron     595.9999755 magnetization 
 augmentation part       -4.7249397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8899
  1.3767  0.4030

  free energy =  -0.902805924705E+03  energy without entropy=  -0.902889730037E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  162(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.2481402E-03  (-0.4688963E-04)
 number of electron     595.9999755 magnetization 
 augmentation part       -4.7204250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2143
  2.3327  0.9821  0.3281

  free energy =  -0.902805676565E+03  energy without entropy=  -0.902896783849E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  162(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1054537E-04  (-0.2153433E-04)
 number of electron     595.9999755 magnetization 
 augmentation part       -4.7207953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1777
  2.2885  1.0983  0.9973  0.3268

  free energy =  -0.902805666019E+03  energy without entropy=  -0.902894824272E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  162(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.1672692E-05  (-0.4759648E-05)
 number of electron     595.9999755 magnetization 
 augmentation part       -4.7207953 magnetization 

  free energy =  -0.902805667692E+03  energy without entropy=  -0.902894889476E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6365       2 -87.6366       3 -87.6343       4 -87.6354       5 -88.0179
       6 -88.0179       7 -88.0166       8 -88.0138       9 -87.6247      10 -87.6217
      11 -87.6212      12 -87.6191      13 -87.6455      14 -87.6467      15 -87.6441
      16 -87.6440      17 -87.6363      18 -87.6362      19 -87.6353      20 -87.6348
      21 -88.0122      22 -88.0198      23 -88.0115      24 -88.0188      25 -87.6217
      26 -87.6235      27 -87.6207      28 -87.6215      29 -87.6460      30 -87.6451
      31 -87.6441      32 -87.6440      33 -87.6348      34 -87.6342      35 -87.6350
      36 -87.6346      37 -88.0147      38 -88.0124      39 -88.0171      40 -88.0157
      41 -87.6219      42 -87.6202      43 -87.6207      44 -87.6193      45 -87.6428
      46 -87.6450      47 -87.6428      48 -87.6459      49 -87.6358      50 -87.6364
      51 -87.6353      52 -87.6355      53 -88.0159      54 -88.0157      55 -88.0178
      56 -88.0180      57 -87.6212      58 -87.6198      59 -87.6210      60 -87.6188
      61 -87.6455      62 -87.6456      63 -87.6453      64 -87.6439      65 -87.6365
      66 -87.6357      67 -87.6354      68 -87.6361      69 -88.0132      70 -88.0187
      71 -88.0162      72 -88.0164      73 -87.6223      74 -87.6212      75 -87.6206
      76 -87.6229      77 -87.6447      78 -87.6455      79 -87.6446      80 -87.6441
      81 -87.6355      82 -87.6352      83 -87.6352      84 -87.6349      85 -88.0167
      86 -88.0173      87 -88.0170      88 -88.0162      89 -87.6220      90 -87.6201
      91 -87.6222      92 -87.6220      93 -87.6435      94 -87.6452      95 -87.6428
      96 -87.6460      97 -86.2400      98 -74.8268      99 -74.8296     100 -74.8232
     101 -74.8309     102 -74.8072     103 -74.8214     104 -74.8084     105 -74.8177
     106 -74.8132     107 -74.8124     108 -74.8201     109 -74.8283     110 -74.8153
     111 -74.8263     112 -74.8105     113 -74.8111     114 -74.8093     115 -74.8207
     116 -74.8072     117 -74.8183     118 -74.8010     119 -74.8196     120 -74.8131
     121 -74.8151     122 -38.2246     123 -38.2305     124 -38.2123     125 -38.2217
     126 -38.2021     127 -38.2121     128 -38.1778     129 -38.1974     130 -38.1958
     131 -38.2030     132 -38.2129     133 -38.2196     134 -38.2041     135 -38.2303
     136 -38.2160     137 -38.2111     138 -38.2032     139 -38.2124     140 -38.1908
     141 -38.2150     142 -38.1848     143 -38.2095     144 -38.2063     145 -38.2066
     146 -35.0136     147 -34.7148     148 -34.7924     149 -34.7848     150 -34.7031
     151 -34.9879     152 -35.0089     153 -34.7773     154 -34.7100     155 -34.6954
     156 -34.7602     157 -34.9952     158 -33.4987     159 -33.4840     160 -66.0530
     161 -66.0537     162 -52.1420     163 -52.1289     164 -52.1332     165 -52.1253
 
 
 
 E-fermi :   2.2645     XC(G=0):  -6.8038     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5009      2.00000
      2     -19.4974      2.00000
      3     -19.4715      2.00000
      4     -19.4707      2.00000
      5     -19.4697      2.00000
      6     -19.4643      2.00000
      7     -19.0205      2.00000
      8     -19.0180      2.00000
      9     -19.0177      2.00000
     10     -19.0157      2.00000
     11     -19.0151      2.00000
     12     -19.0121      2.00000
     13     -19.0114      2.00000
     14     -19.0095      2.00000
     15     -19.0087      2.00000
     16     -19.0072      2.00000
     17     -19.0057      2.00000
     18     -18.9996      2.00000
     19     -18.6055      2.00000
     20     -18.6034      2.00000
     21     -18.6013      2.00000
     22     -18.5974      2.00000
     23     -18.5637      2.00000
     24     -18.5585      2.00000
     25     -15.4576      2.00000
     26     -15.2140      2.00000
     27     -10.5550      2.00000
     28     -10.4918      2.00000
     29     -10.2307      2.00000
     30      -9.8976      2.00000
     31      -9.7612      2.00000
     32      -9.7609      2.00000
     33      -9.4482      2.00000
     34      -9.4476      2.00000
     35      -9.4350      2.00000
     36      -9.0306      2.00000
     37      -9.0300      2.00000
     38      -8.9217      2.00000
     39      -8.7649      2.00000
     40      -8.6131      2.00000
     41      -8.6122      2.00000
     42      -8.3910      2.00000
     43      -8.3904      2.00000
     44      -8.3499      2.00000
     45      -8.2791      2.00000
     46      -8.2785      2.00000
     47      -8.2547      2.00000
     48      -8.2536      2.00000
     49      -8.1291      2.00000
     50      -8.1183      2.00000
     51      -8.1164      2.00000
     52      -8.1155      2.00000
     53      -8.1142      2.00000
     54      -8.1025      2.00000
     55      -8.1017      2.00000
     56      -8.0387      2.00000
     57      -8.0344      2.00000
     58      -8.0233      2.00000
     59      -8.0210      2.00000
     60      -8.0182      2.00000
     61      -8.0165      2.00000
     62      -8.0155      2.00000
     63      -8.0151      2.00000
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    261      -0.5165      2.00000
    262      -0.5160      2.00000
    263      -0.4982      2.00000
    264      -0.4980      2.00000
    265      -0.4975      2.00000
    266      -0.4974      2.00000
    267      -0.3742      2.00000
    268      -0.3730      2.00000
    269      -0.2505      2.00000
    270      -0.2494      2.00000
    271      -0.2492      2.00000
    272      -0.2481      2.00000
    273      -0.1518      2.00000
    274      -0.1509      2.00000
    275      -0.0882      2.00000
    276      -0.0874      2.00000
    277      -0.0580      2.00000
    278      -0.0575      2.00000
    279       0.0300      2.00000
    280       0.0312      2.00000
    281       0.0318      2.00000
    282       0.0327      2.00000
    283       0.1097      2.00000
    284       0.1106      2.00000
    285       0.1116      2.00000
    286       0.1132      2.00000
    287       0.4363      2.00000
    288       0.4369      2.00000
    289       0.4373      2.00000
    290       0.4379      2.00000
    291       0.6084      2.00000
    292       0.6089      2.00000
    293       0.6097      2.00000
    294       0.6105      2.00000
    295       0.6566      2.00000
    296       0.6571      2.00000
    297       1.4995      2.00000
    298       2.1038      1.98180
    299       2.5083     -0.07091
    300       2.5089     -0.07091
    301       2.7728     -0.00192
    302       2.7733     -0.00190
    303       3.0236     -0.00000
    304       3.0246     -0.00000
    305       3.3231     -0.00000
    306       3.3236     -0.00000
    307       3.3309     -0.00000
    308       3.3310     -0.00000
    309       3.3316     -0.00000
    310       3.3316     -0.00000
    311       3.4294     -0.00000
    312       3.4303     -0.00000
    313       3.4304     -0.00000
    314       3.4305     -0.00000
    315       3.6522     -0.00000
    316       3.6531     -0.00000
    317       3.6727     -0.00000
    318       3.6732     -0.00000
    319       3.6743     -0.00000
    320       3.6756     -0.00000
    321       3.7032     -0.00000
    322       3.7048     -0.00000
    323       3.7064     -0.00000
    324       3.7088     -0.00000
    325       3.7865     -0.00000
    326       3.7867     -0.00000
    327       3.7879     -0.00000
    328       3.7891     -0.00000
    329       4.0742     -0.00000
    330       4.0755     -0.00000
    331       4.0769     -0.00000
    332       4.0773     -0.00000
    333       4.1195     -0.00000
    334       4.1213     -0.00000
    335       4.2182     -0.00000
    336       4.2185     -0.00000
    337       4.2317     -0.00000
    338       4.2321     -0.00000
    339       4.4054     -0.00000
    340       4.4069     -0.00000
    341       4.4073     -0.00000
    342       4.4096     -0.00000
    343       4.5034     -0.00000
    344       4.5042     -0.00000
    345       4.5043     -0.00000
    346       4.5052     -0.00000
    347       4.5071     -0.00000
    348       4.5076     -0.00000
    349       4.5563     -0.00000
    350       4.5569     -0.00000
    351       4.5574     -0.00000
    352       4.5588     -0.00000
    353       4.5975     -0.00000
    354       4.5997     -0.00000
    355       4.8345     -0.00000
    356       4.8356     -0.00000
    357       4.8359     -0.00000
    358       4.8371     -0.00000
    359       4.9644     -0.00000
    360       4.9657     -0.00000
    361       5.0050     -0.00000
    362       5.0056     -0.00000
    363       5.0058     -0.00000
    364       5.0060     -0.00000
    365       5.0107     -0.00000
    366       5.0119     -0.00000
    367       5.1382     -0.00000
    368       5.1385     -0.00000
    369       5.1398     -0.00000
    370       5.1401     -0.00000
    371       5.1596     -0.00000
    372       5.1619     -0.00000
    373       5.3236     -0.00000
    374       5.3257     -0.00000
    375       5.3713     -0.00000
    376       5.3724     -0.00000
    377       5.3727     -0.00000
    378       5.3730     -0.00000
    379       5.4263     -0.00000
    380       5.4273     -0.00000
    381       5.4280     -0.00000
    382       5.4285     -0.00000
    383       5.6610     -0.00000
    384       5.6615     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.414  36.861  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.933   0.000   0.000
 -0.000  -0.000   0.000   4.255   0.000   0.000   7.933   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.933   0.000   0.000  14.801   0.000   0.000
 -0.000  -0.000   0.000   7.933   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23682.26673-33631.95758 23889.00797    46.00144   -44.08440    96.69293
  Hartree 30524.69603-24472.93369 29681.18159    30.07990   -44.06769    70.30679
  E(xc)   -2173.65949 -2177.02647 -2170.84524     0.05949     0.03749     0.05792
  Local  -61627.17306 50598.19008-60911.78894   -73.76208    89.64465  -165.24459
  n-local  2965.85650  2971.30306  2980.86630     0.37738     0.04481     0.57685
  augment  -398.44935  -385.37212  -397.39524    -0.09149    -0.05797    -0.06819
  Kinetic  6758.49075  6813.49349  6615.84763    -2.36982    -1.45284    -2.30160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.6208909    -21.9522139    -50.7749213      0.2948145      0.0640591      0.0201114
  in kB       -2.4932382     -9.7372640    -22.5220479      0.1307698      0.0284145      0.0089207
  external PRESSURE =     -11.5841834 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.497E-02 0.277E+02 0.169E+01   -.444E-02 -.276E+02 -.171E+01   0.158E-02 -.512E-01 0.603E-01   0.428E-04 0.187E-05 -.218E-04
   0.214E-02 -.160E+02 0.174E+01   -.306E-02 0.159E+02 -.171E+01   0.214E-02 0.593E-01 -.627E-01   0.571E-04 0.668E-04 -.361E-04
   0.397E-02 0.276E+02 0.156E+01   -.445E-02 -.276E+02 -.152E+01   0.185E-02 -.513E-01 -.741E-01   -.280E-04 -.556E-04 0.579E-04
   0.211E-02 -.163E+02 0.880E+00   -.298E-02 0.163E+02 -.916E+00   0.188E-02 0.589E-01 0.681E-01   -.171E-04 0.757E-04 -.129E-03
   0.155E+01 -.148E+03 -.359E+02   -.156E+01 0.147E+03 0.372E+02   0.633E-02 0.136E+01 -.134E+01   -.121E-03 -.253E-03 0.108E-04
   0.281E+01 0.163E+03 0.587E+02   -.278E+01 -.162E+03 -.601E+02   -.345E-01 -.130E+01 0.137E+01   -.114E-03 0.319E-03 0.221E-03
   0.257E+01 -.142E+03 0.652E+02   -.256E+01 0.140E+03 -.666E+02   -.953E-02 0.142E+01 0.135E+01   -.307E-03 -.440E-03 0.298E-03
   0.280E+01 0.166E+03 -.472E+02   -.281E+01 -.165E+03 0.485E+02   0.412E-02 -.133E+01 -.134E+01   -.231E-03 0.489E-03 0.431E-03
   0.231E+00 0.109E+03 0.656E+01   -.215E+00 -.109E+03 -.706E+01   -.172E-01 0.276E+00 0.491E+00   0.586E-04 -.525E-03 0.429E-03
   0.176E+00 -.100E+03 0.384E+01   -.152E+00 0.101E+03 -.333E+01   -.401E-01 -.267E+00 -.499E+00   0.228E-04 -.188E-03 -.969E-04
   0.300E+00 0.106E+03 0.173E+01   -.273E+00 -.107E+03 -.121E+01   -.245E-01 0.326E+00 -.511E+00   -.335E-03 -.835E-04 0.425E-04
   0.214E+00 -.103E+03 0.513E+01   -.195E+00 0.103E+03 -.566E+01   -.233E-01 -.272E+00 0.521E+00   -.267E-03 -.739E-03 0.200E-03
   0.281E-01 -.586E+02 0.349E+01   -.320E-01 0.585E+02 -.345E+01   0.706E-02 0.655E-01 0.406E-02   0.197E-04 0.110E-03 0.359E-04
   0.936E-01 0.715E+02 0.202E+01   -.928E-01 -.714E+02 -.207E+01   0.606E-02 -.793E-01 0.187E-01   -.144E-04 0.154E-03 -.106E-03
   0.288E-01 -.569E+02 0.348E+01   -.386E-01 0.568E+02 -.351E+01   0.921E-02 0.462E-01 -.185E-01   0.319E-04 0.440E-03 0.416E-03
   0.435E-01 0.720E+02 0.964E+00   -.582E-01 -.719E+02 -.925E+00   0.171E-01 -.562E-01 0.176E-02   0.552E-04 0.170E-04 -.376E-03
   -.113E-02 0.276E+02 -.822E+00   0.576E-03 -.276E+02 0.792E+00   0.328E-02 -.593E-01 0.644E-01   0.107E-04 0.282E-04 0.823E-04
   -.715E-02 -.141E+02 0.170E+00   0.752E-02 0.140E+02 -.139E+00   0.117E-02 0.587E-01 -.617E-01   0.642E-04 0.849E-04 0.818E-05
   -.622E-02 0.277E+02 -.140E+01   0.333E-02 -.277E+02 0.144E+01   0.404E-02 -.616E-01 -.655E-01   0.150E-04 -.348E-05 0.113E-03
   0.382E-02 -.143E+02 0.113E+01   -.371E-02 0.143E+02 -.117E+01   0.149E-02 0.589E-01 0.720E-01   -.166E-05 0.216E-03 -.499E-04
   0.439E+00 -.131E+03 -.575E+02   -.434E+00 0.129E+03 0.588E+02   -.168E-02 0.133E+01 -.132E+01   -.206E-03 0.502E-03 -.402E-03
   0.188E+01 0.150E+03 0.518E+02   -.191E+01 -.148E+03 -.531E+02   0.147E-01 -.137E+01 0.135E+01   -.184E-03 -.118E-02 0.319E-03
   0.148E+01 -.139E+03 0.388E+02   -.149E+01 0.138E+03 -.401E+02   -.247E-02 0.136E+01 0.132E+01   0.889E-05 0.552E-03 0.838E-04
   0.232E+01 0.152E+03 -.469E+02   -.229E+01 -.150E+03 0.483E+02   -.363E-01 -.141E+01 -.133E+01   -.597E-04 -.804E-03 -.103E-03
   0.268E+00 0.105E+03 0.952E-01   -.235E+00 -.105E+03 -.599E+00   -.381E-01 0.300E+00 0.490E+00   -.492E-05 -.327E-03 0.366E-03
   -.104E+00 -.889E+02 -.132E+01   0.128E+00 0.893E+02 0.185E+01   -.314E-01 -.326E+00 -.517E+00   0.243E-03 0.313E-03 -.473E-03
   0.187E+00 0.106E+03 -.589E+01   -.167E+00 -.107E+03 0.640E+01   -.165E-01 0.317E+00 -.497E+00   -.185E-03 -.981E-04 0.977E-04
   0.254E+00 -.907E+02 0.621E+01   -.225E+00 0.910E+02 -.676E+01   -.363E-01 -.290E+00 0.544E+00   -.290E-03 -.355E-03 -.992E-04
   -.353E-01 -.553E+02 -.163E+01   0.262E-01 0.552E+02 0.168E+01   0.859E-02 0.902E-01 -.152E-01   0.342E-04 -.960E-04 -.668E-04
   0.933E-02 0.690E+02 0.119E+00   -.261E-01 -.690E+02 -.169E+00   0.186E-01 -.835E-01 0.204E-01   0.151E-04 0.125E-04 -.260E-04
   0.199E-01 -.564E+02 -.286E+01   -.254E-01 0.563E+02 0.282E+01   0.786E-02 0.669E-01 -.250E-03   0.471E-04 -.552E-04 0.171E-03
   0.847E-01 0.693E+02 0.113E+01   -.800E-01 -.692E+02 -.108E+01   0.219E-02 -.750E-01 -.109E-01   -.437E-05 -.137E-03 -.262E-03
   0.971E-03 0.279E+02 -.953E+00   -.410E-02 -.278E+02 0.916E+00   0.396E-02 -.576E-01 0.775E-01   0.595E-04 -.629E-04 -.519E-04
   -.245E-02 -.157E+02 -.183E+01   0.152E-02 0.157E+02 0.187E+01   0.262E-02 0.597E-01 -.727E-01   0.200E-04 -.521E-04 0.398E-04
   0.615E-02 0.279E+02 -.466E-01   -.626E-02 -.278E+02 0.823E-01   0.306E-02 -.481E-01 -.742E-01   -.683E-06 -.129E-03 -.535E-04
   -.105E-02 -.151E+02 -.210E+01   -.126E-02 0.151E+02 0.206E+01   0.364E-02 0.556E-01 0.748E-01   0.168E-04 -.338E-05 0.660E-04
   0.200E+01 -.160E+03 -.607E+02   -.201E+01 0.158E+03 0.620E+02   -.801E-03 0.139E+01 -.128E+01   -.173E-03 0.147E-04 -.562E-03
   0.221E+01 0.163E+03 0.436E+02   -.219E+01 -.161E+03 -.449E+02   -.805E-02 -.133E+01 0.129E+01   -.269E-03 -.169E-03 -.255E-03
   0.251E+01 -.162E+03 0.508E+02   -.250E+01 0.161E+03 -.521E+02   -.121E-01 0.137E+01 0.132E+01   -.117E-03 0.247E-03 0.589E-03
   0.243E+01 0.159E+03 -.605E+02   -.243E+01 -.158E+03 0.619E+02   -.128E-01 -.138E+01 -.134E+01   -.870E-04 -.420E-03 -.107E-03
   0.256E+00 0.112E+03 -.245E+00   -.227E+00 -.112E+03 -.287E+00   -.290E-01 0.306E+00 0.533E+00   0.153E-05 0.535E-04 0.639E-04
   0.831E-01 -.992E+02 -.869E+01   -.613E-01 0.995E+02 0.924E+01   -.226E-01 -.316E+00 -.544E+00   -.179E-04 -.329E-03 -.502E-03
   0.356E+00 0.112E+03 -.210E+01   -.326E+00 -.113E+03 0.263E+01   -.332E-01 0.304E+00 -.526E+00   -.260E-03 0.383E-03 -.895E-04
   0.153E+00 -.958E+02 -.531E+01   -.124E+00 0.961E+02 0.476E+01   -.451E-01 -.327E+00 0.528E+00   -.493E-05 -.123E-03 -.381E-04
   0.113E-01 -.609E+02 -.222E+01   -.223E-01 0.608E+02 0.226E+01   0.103E-01 0.555E-01 0.170E-01   0.441E-04 -.185E-03 -.482E-04
   0.410E-01 0.715E+02 -.193E+01   -.467E-01 -.714E+02 0.189E+01   0.805E-02 -.730E-01 0.403E-03   -.599E-04 -.559E-04 0.163E-03
   0.301E-01 -.614E+02 -.874E-01   -.362E-01 0.614E+02 0.635E-01   0.640E-02 0.448E-01 -.335E-01   -.627E-04 -.454E-04 0.286E-03
   0.993E-02 0.707E+02 -.239E+01   -.192E-01 -.706E+02 0.243E+01   0.118E-01 -.941E-01 -.202E-02   -.608E-05 -.560E-04 -.265E-04
   -.145E-02 0.277E+02 0.168E+01   -.133E-03 -.276E+02 -.171E+01   0.321E-02 -.484E-01 0.630E-01   -.604E-04 0.199E-04 0.112E-04
   -.766E-03 -.160E+02 0.174E+01   0.575E-03 0.159E+02 -.171E+01   0.138E-02 0.600E-01 -.636E-01   -.661E-04 0.109E-03 -.566E-04
   -.174E-02 0.276E+02 0.156E+01   0.470E-04 -.276E+02 -.152E+01   0.323E-02 -.520E-01 -.721E-01   0.206E-04 -.683E-04 0.321E-04
   -.158E-02 -.163E+02 0.880E+00   0.102E-02 0.163E+02 -.917E+00   0.177E-02 0.572E-01 0.690E-01   0.139E-04 0.781E-04 -.676E-04
   0.331E+01 -.149E+03 -.362E+02   -.332E+01 0.148E+03 0.376E+02   0.168E-01 0.140E+01 -.133E+01   -.200E-03 0.223E-03 -.100E-03
   0.246E+01 0.164E+03 0.593E+02   -.246E+01 -.162E+03 -.606E+02   0.884E-02 -.137E+01 0.131E+01   0.141E-03 -.777E-03 0.703E-03
   0.292E+01 -.139E+03 0.662E+02   -.290E+01 0.137E+03 -.675E+02   -.196E-01 0.137E+01 0.131E+01   0.451E-03 0.144E-03 0.629E-03
   0.264E+01 0.167E+03 -.476E+02   -.263E+01 -.165E+03 0.489E+02   -.151E-01 -.133E+01 -.129E+01   0.204E-03 0.300E-03 0.281E-03
   0.144E+00 0.108E+03 0.653E+01   -.130E+00 -.109E+03 -.704E+01   -.108E-01 0.340E+00 0.508E+00   -.117E-03 -.131E-03 0.684E-04
   0.284E+00 -.100E+03 0.390E+01   -.261E+00 0.101E+03 -.337E+01   -.245E-01 -.286E+00 -.528E+00   -.108E-03 -.680E-03 0.520E-04
   0.152E+00 0.106E+03 0.173E+01   -.135E+00 -.107E+03 -.122E+01   -.143E-01 0.309E+00 -.506E+00   0.294E-03 -.266E-03 0.195E-03
   0.226E+00 -.103E+03 0.512E+01   -.210E+00 0.103E+03 -.566E+01   -.324E-01 -.295E+00 0.523E+00   0.221E-03 -.588E-03 0.125E-03
   0.431E-01 -.585E+02 0.346E+01   -.494E-01 0.585E+02 -.343E+01   0.691E-02 0.618E-01 0.112E-01   -.509E-04 0.167E-03 0.925E-04
   0.798E-01 0.715E+02 0.201E+01   -.740E-01 -.714E+02 -.207E+01   0.348E-02 -.829E-01 0.216E-01   -.693E-04 -.172E-04 -.221E-03
   0.221E-01 -.568E+02 0.347E+01   -.291E-01 0.567E+02 -.351E+01   0.890E-02 0.524E-01 -.139E-01   -.271E-04 0.381E-03 0.141E-03
   -.959E-02 0.720E+02 0.983E+00   -.943E-02 -.719E+02 -.939E+00   0.193E-01 -.586E-01 -.266E-02   -.209E-04 -.107E-03 -.193E-03
   0.222E-02 0.276E+02 -.823E+00   -.218E-02 -.276E+02 0.793E+00   0.277E-02 -.635E-01 0.633E-01   -.444E-05 0.343E-05 0.508E-04
   0.756E-02 -.141E+02 0.168E+00   -.965E-02 0.140E+02 -.135E+00   0.312E-02 0.536E-01 -.635E-01   -.588E-04 0.348E-04 0.169E-04
   0.240E-02 0.277E+02 -.141E+01   -.471E-02 -.277E+02 0.144E+01   0.373E-02 -.580E-01 -.663E-01   -.149E-04 -.394E-04 0.125E-03
   -.326E-02 -.143E+02 0.114E+01   0.190E-02 0.142E+02 -.117E+01   0.261E-02 0.641E-01 0.687E-01   -.582E-05 0.113E-03 0.172E-05
   0.448E+01 -.134E+03 -.581E+02   -.448E+01 0.132E+03 0.594E+02   -.564E-02 0.136E+01 -.130E+01   -.710E-04 0.104E-02 -.370E-03
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 -----------------------------------------------------------------------------------------------
   0.466E+03 -.184E+00 -.162E+01   0.263E-12 -.152E-11 0.284E-12   -.466E+03 0.313E+00 0.171E+01   -.264E-01 0.235E-01 -.651E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002146     -0.003906      0.034738
      0.00000     12.39458      3.05075         0.001274      0.014063     -0.035002
      1.93346     10.46111      5.78509         0.001340     -0.012915     -0.036158
      1.93346     12.39458      1.68358         0.000984      0.016005      0.031528
      0.03313     18.24960      4.40772        -0.003224     -0.019238      0.002331
      0.03814      4.60241      3.05618        -0.006809      0.027584     -0.006574
      1.96636     18.24290      5.79545         0.000436      0.016502     -0.001111
      1.97354      4.60875      1.67424        -0.005881      0.018773      0.006181
      0.01052      6.58435      4.40247        -0.001319     -0.007154     -0.003681
      0.00642     16.26695      3.06392        -0.015825      0.019132      0.009461
      1.94391      6.58828      5.79540         0.002563     -0.001169      0.007518
      1.93787     16.26511      1.67065        -0.005268      0.019467     -0.008834
      0.00000     14.32804      4.41792         0.003118     -0.016420      0.041251
      0.00000      8.52765      3.05075         0.006835      0.014351     -0.039929
      1.93346     14.32804      5.78509        -0.000525     -0.037881     -0.047184
      1.93346      8.52765      1.68358         0.002494      0.029434      0.039919
      0.00000     10.46111      9.88659         0.002727     -0.015814      0.033251
      0.00000     12.39458      8.51942         0.001601      0.014647     -0.030829
      1.93346     10.46111     11.25376         0.001166     -0.016023     -0.028610
      1.93346     12.39458      7.15225         0.001588      0.015502      0.032968
      0.03043     18.24588      9.88026         0.003072     -0.009789     -0.005663
      0.04239      4.60372      8.52694        -0.009219      0.026929      0.004400
      1.96675     18.24391     11.26235        -0.010933     -0.011832      0.013376
      1.97502      4.60841      7.13781        -0.007653      0.006387      0.010190
      0.00484      6.58445      9.87186        -0.004550      0.001943     -0.013943
      0.00406     16.26980      8.53169        -0.007861     -0.019755      0.013002
      1.93715      6.58627     11.26572         0.003442     -0.009087      0.014093
      1.93793     16.26510      7.13999        -0.006990      0.014653      0.001628
      0.00000     14.32804      9.88659        -0.000486     -0.008304      0.032792
      0.00000      8.52765      8.51942         0.001879      0.005659     -0.030618
      1.93346     14.32804     11.25376         0.002449     -0.021608     -0.032142
      1.93346      8.52765      7.15225         0.006826      0.026520      0.032077
      0.00000     10.46111     15.35526         0.000890     -0.013198      0.039869
      0.00000     12.39458     13.98809         0.001711      0.017479     -0.034027
      1.93346     10.46111      0.31642         0.002947     -0.006100     -0.039036
      1.93346     12.39458     12.62092         0.001345      0.012655      0.038430
      0.03073     18.24516     15.34407        -0.008775     -0.006490      0.001547
      0.03716      4.60834     13.99743         0.005026      0.017519     -0.002279
      1.96431     18.24574      0.32660        -0.000543     -0.020474     -0.003483
      1.97155      4.60589     12.61123        -0.004103      0.021584     -0.010563
      0.00538      6.58744     15.34371         0.000324     -0.006374      0.000549
      0.00370     16.26673     14.00058        -0.000782     -0.002940      0.005887
      1.93968      6.58785      0.32998        -0.002996     -0.002342      0.000888
      1.93894     16.26727     12.60954        -0.015912     -0.010286     -0.016010
      0.00000     14.32804     15.35526        -0.000659     -0.029243      0.047710
      0.00000      8.52765     13.98809         0.002287      0.020078     -0.034576
      1.93346     14.32804      0.31642         0.000213     -0.027984     -0.057606
      1.93346      8.52765     12.62092         0.002524      0.006033      0.041754
      3.86693     10.46111      4.41792         0.001562     -0.004058      0.033681
      3.86693     12.39458      3.05075         0.001114      0.013610     -0.033747
      5.80039     10.46111      5.78509         0.001547     -0.012725     -0.037170
      5.80039     12.39458      1.68358         0.001217      0.016381      0.031811
      3.89709     18.24832      4.40372         0.009321     -0.009786     -0.002179
      3.90378      4.60281      3.06426         0.007897      0.015958     -0.008812
      5.83126     18.24717      5.79306        -0.002481     -0.004485     -0.012400
      5.83516      4.60385      1.67276        -0.002658      0.031231      0.012818
      3.87835      6.58465      4.40381         0.002541      0.020825     -0.001399
      3.87101     16.26573      3.06302        -0.001940      0.018868     -0.002742
      5.81134      6.58732      5.79692         0.003220     -0.008052      0.008811
      5.80599     16.26593      1.67226        -0.015615      0.009247     -0.011477
      3.86693     14.32804      4.41792         0.000470     -0.019102      0.042149
      3.86693      8.52765      3.05075         0.009143      0.013218     -0.035424
      5.80039     14.32804      5.78509         0.001842     -0.029471     -0.049071
      5.80039      8.52765      1.68358         0.000233      0.026903      0.040725
      3.86693     10.46111      9.88659         0.002803     -0.016474      0.033508
      3.86693     12.39458      8.51942         0.000965      0.014180     -0.030531
      5.80039     10.46111     11.25376         0.001403     -0.015972     -0.028810
      5.80039     12.39458      7.15225         0.001236      0.016098      0.034601
      3.89853     18.24647      9.87443        -0.008343     -0.010520     -0.007978
      3.90717      4.60176      8.52692        -0.003797      0.024263     -0.000353
      5.82977     18.24647     11.26333        -0.004978     -0.016610      0.014082
      5.84253      4.60579      7.14027        -0.002193      0.017699     -0.003180
      3.86960      6.58357      9.87080         0.006990      0.002154     -0.008012
      3.87235     16.26787      8.53064        -0.009851     -0.016908      0.015103
      5.80367      6.58627     11.26328         0.001899      0.002779      0.022748
      5.80479     16.26726      7.13785        -0.001979      0.012034      0.001591
      3.86693     14.32804      9.88659         0.003193     -0.016959      0.034687
      3.86693      8.52765      8.51942        -0.000594      0.002506     -0.031974
      5.80039     14.32804     11.25376        -0.000415     -0.016086     -0.031477
      5.80039      8.52765      7.15225         0.008228      0.023910      0.034058
      3.86693     10.46111     15.35526         0.001201     -0.013628      0.041683
      3.86693     12.39458     13.98809         0.001693      0.017059     -0.035367
      5.80039     10.46111      0.31642         0.003260     -0.006961     -0.040175
      5.80039     12.39458     12.62092         0.001726      0.014050      0.040154
      3.89876     18.24636     15.34620        -0.004659     -0.010467      0.001431
      3.90541      4.60724     13.99744        -0.005923      0.022848     -0.008027
      5.83280     18.24689      0.32898        -0.002572     -0.023814     -0.003390
      5.83844      4.60726     12.60938        -0.004099      0.026624     -0.001154
      3.87237      6.58789     15.34264         0.007774     -0.016198     -0.000839
      3.87048     16.26609     14.00254         0.003401      0.014273      0.005467
      5.80472      6.58670      0.33129         0.003550     -0.005996     -0.004322
      5.80314     16.26850     12.60921        -0.003375     -0.015428     -0.011344
      3.86693     14.32804     15.35526         0.000943     -0.036494      0.057856
      3.86693      8.52765     13.98809         0.003812      0.024743     -0.041801
      5.80039     14.32804      0.31642         0.003634     -0.017945     -0.050556
      5.80039      8.52765     12.62092         0.001729     -0.000890      0.034810
      7.48478     24.90163      8.57511         0.036926     -0.054300      0.004320
      0.12279      3.29366      4.12582        -0.038880     -0.021652      0.032578
      2.05998      3.30747      0.59572        -0.017444     -0.034523     -0.009552
      0.12165      3.30196      9.60636         0.002123     -0.010815      0.006459
      2.05271      3.30929      6.05474        -0.002389     -0.022786      0.017545
      0.11721      3.30734     15.07666         0.002119     -0.019409      0.008911
      2.05399      3.30463     11.53175         0.001872     -0.020754     -0.002101
      3.98163      3.30123      4.14253         0.021700     -0.010759      0.003032
      5.91623      3.30504      0.59212        -0.016129     -0.032722     -0.026949
      3.98267      3.29904      9.60474        -0.000189     -0.007494      0.020134
      5.92316      3.30758      6.05754        -0.005741     -0.023618     -0.013369
      3.98624      3.30417     15.07466         0.018490     -0.016307     -0.005497
      5.92139      3.30575     11.53093        -0.004202     -0.031040     -0.019274
      0.11348     19.55382      3.33126        -0.008765     -0.001461      0.008159
      2.05271     19.54482      6.87588        -0.017862      0.003364     -0.014968
      0.11000     19.55370      8.80814        -0.014793      0.013086     -0.023138
      2.04634     19.54614     12.34071         0.019285      0.015214     -0.011056
      0.10800     19.54370     14.26104         0.022667      0.011924      0.013771
      2.04343     19.54519      1.40824         0.019303      0.019554     -0.031443
      3.97309     19.55058      3.32432         0.031943     -0.012272      0.032973
      5.91029     19.54954      6.87201         0.018043      0.016318     -0.009520
      3.97649     19.54863      8.79636         0.034091      0.003141      0.016028
      5.90878     19.55128     12.33959         0.015324      0.011889     -0.010789
      3.97743     19.54659     14.26485         0.022059      0.008118      0.017602
      5.91325     19.54616      1.41083         0.015706      0.018405     -0.021948
      7.09371      3.20717      4.76952         0.032606      0.025711      0.001083
      1.29664      3.22373     -0.04663        -0.000104      0.006266     -0.023595
      7.09889      3.22742     10.25946        -0.002625      0.010235     -0.008314
      1.28998      3.22592      5.41089         0.005416      0.010552     -0.018658
      7.09143      3.23081     15.72541         0.002779      0.001059      0.007839
      1.29703      3.22528     10.87986        -0.000839      0.010652      0.003760
      3.22651      3.22721      4.79876        -0.009080      0.010298     -0.013025
      5.15827      3.22654     -0.06003         0.018634      0.011717      0.014136
      3.22627      3.22572     10.25917         0.017411      0.009387     -0.018482
      5.16339      3.22942      5.40864        -0.005437      0.007795      0.002490
      3.22960      3.22688     15.72640        -0.019018      0.008428      0.011147
      5.16261      3.22127     10.88192         0.006844      0.018464      0.006422
      7.08574     19.63165      2.68450         0.008119     -0.010304     -0.007915
      1.29147     19.63152      7.51990        -0.005425     -0.005123      0.012591
      7.08593     19.62950      8.15765         0.012269     -0.007742     -0.001171
      1.28621     19.62542     12.98761        -0.015201     -0.007120      0.018320
      7.08398     19.61785     13.61019        -0.015964      0.001134     -0.012006
      1.28313     19.62715      2.05490        -0.015904     -0.010882      0.023440
      3.21644     19.62330      2.67128        -0.021349     -0.004445     -0.009921
      5.14995     19.62505      7.51939        -0.007889     -0.001902      0.025121
      3.22137     19.62218      8.14158        -0.023768     -0.002234     -0.004692
      5.15129     19.62803     12.99077        -0.009434     -0.007200      0.008710
      3.21907     19.62311     13.61506        -0.018131     -0.007091     -0.015898
      5.15280     19.62659      2.05789        -0.018995     -0.010890      0.014381
      6.97539     26.97149     10.42093        -0.009818     -0.002957      0.003942
      5.39713     26.29364     10.91450         0.007153     -0.010062     -0.006509
      6.83488     26.05239     11.94340        -0.003071      0.006282     -0.012401
      6.66758     23.61273     11.85961         0.001648     -0.010372     -0.010713
      5.22126     23.62908     10.81651        -0.006564      0.002935     -0.008357
      6.70337     22.78651     10.27876        -0.014276      0.009647      0.008863
      6.60715     27.12559      7.08278        -0.005846      0.005324      0.006342
      6.15120     26.34580      5.54544        -0.012257      0.013742      0.018777
      4.95476     26.48174      6.86249         0.004098     -0.023104      0.013520
      4.77032     23.82455      6.75091         0.017535      0.018110      0.015802
      5.97987     23.90602      5.44128        -0.014248     -0.014084      0.039791
      6.31724     22.94264      6.90227        -0.002827     -0.016805      0.011526
      0.62031     26.11423      8.53524         0.006385      0.021629     -0.001865
      0.44867     23.58559      8.43832        -0.020960      0.018767      0.001981
      6.83627     24.88524     10.18156         0.005703      0.011220      0.021976
      6.50118     25.02425      7.15478        -0.040045      0.046776      0.002384
      6.48948     26.10418     10.89305        -0.000719     -0.038254     -0.009380
      6.32860     23.67633     10.80784         0.018300      0.020586     -0.018440
      6.02641     26.30027      6.64474         0.027704     -0.040499     -0.031557
      5.85834     23.87516      6.54231         0.004957      0.020245     -0.070890
 -----------------------------------------------------------------------------------
    total drift:                                0.000794      0.153057      0.077528


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8056676920 eV

  energy  without entropy=     -902.8948894756  energy(sigma->0) =     -902.83540829
 
 d Force = 0.5095642E-03[ 0.268E-04, 0.992E-03]  d Energy = 0.4958374E-03 0.137E-04
 d Force =-0.5862194E+01[-0.585E+01,-0.588E+01]  d Ewald  =-0.5862189E+01-0.498E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  163(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.6114516E-03  (-0.4701732E-01)
 number of electron     595.9999745 magnetization 
 augmentation part       -4.7236857 magnetization 

  free energy =  -0.902806277471E+03  energy without entropy=  -0.902894141734E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  163(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.7437877E-03  (-0.9377621E-03)
 number of electron     595.9999745 magnetization 
 augmentation part       -4.7230244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9024
  0.9024

  free energy =  -0.902807021259E+03  energy without entropy=  -0.902898656553E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  163(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.3908834E-04  (-0.7561709E-04)
 number of electron     595.9999745 magnetization 
 augmentation part       -4.7268769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9134
  1.4313  0.3954

  free energy =  -0.902807060347E+03  energy without entropy=  -0.902891421163E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  163(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1751208E-03  (-0.3045006E-04)
 number of electron     595.9999745 magnetization 
 augmentation part       -4.7232841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2053
  2.3063  0.9836  0.3261

  free energy =  -0.902806885226E+03  energy without entropy=  -0.902897289528E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  163(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.1944041E-05  (-0.1303482E-04)
 number of electron     595.9999745 magnetization 
 augmentation part       -4.7235137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2109
  2.2839  1.2512  0.9841  0.3245

  free energy =  -0.902806883282E+03  energy without entropy=  -0.902895739165E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  163(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2103043E-05  (-0.3529428E-05)
 number of electron     595.9999745 magnetization 
 augmentation part       -4.7235137 magnetization 

  free energy =  -0.902806885385E+03  energy without entropy=  -0.902895839203E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6371       2 -87.6372       3 -87.6350       4 -87.6362       5 -88.0179
       6 -88.0200       7 -88.0171       8 -88.0158       9 -87.6259      10 -87.6225
      11 -87.6222      12 -87.6201      13 -87.6464      14 -87.6476      15 -87.6448
      16 -87.6449      17 -87.6371      18 -87.6370      19 -87.6362      20 -87.6356
      21 -88.0133      22 -88.0206      23 -88.0125      24 -88.0194      25 -87.6225
      26 -87.6241      27 -87.6213      28 -87.6220      29 -87.6467      30 -87.6460
      31 -87.6450      32 -87.6448      33 -87.6353      34 -87.6348      35 -87.6357
      36 -87.6354      37 -88.0155      38 -88.0132      39 -88.0176      40 -88.0158
      41 -87.6227      42 -87.6210      43 -87.6220      44 -87.6204      45 -87.6436
      46 -87.6458      47 -87.6437      48 -87.6469      49 -87.6367      50 -87.6372
      51 -87.6360      52 -87.6363      53 -88.0161      54 -88.0175      55 -88.0181
      56 -88.0196      57 -87.6224      58 -87.6207      59 -87.6218      60 -87.6197
      61 -87.6464      62 -87.6462      63 -87.6459      64 -87.6446      65 -87.6373
      66 -87.6365      67 -87.6362      68 -87.6369      69 -88.0140      70 -88.0195
      71 -88.0168      72 -88.0170      73 -87.6232      74 -87.6220      75 -87.6213
      76 -87.6238      77 -87.6454      78 -87.6463      79 -87.6453      80 -87.6448
      81 -87.6360      82 -87.6358      83 -87.6360      84 -87.6356      85 -88.0171
      86 -88.0172      87 -88.0175      88 -88.0170      89 -87.6231      90 -87.6211
      91 -87.6233      92 -87.6226      93 -87.6441      94 -87.6460      95 -87.6436
      96 -87.6467      97 -86.2452      98 -74.8239      99 -74.8247     100 -74.8208
     101 -74.8282     102 -74.8035     103 -74.8177     104 -74.8075     105 -74.8138
     106 -74.8117     107 -74.8089     108 -74.8153     109 -74.8251     110 -74.8153
     111 -74.8279     112 -74.8111     113 -74.8109     114 -74.8088     115 -74.8189
     116 -74.8081     117 -74.8162     118 -74.8031     119 -74.8202     120 -74.8122
     121 -74.8129     122 -38.2265     123 -38.2256     124 -38.2124     125 -38.2159
     126 -38.1974     127 -38.2090     128 -38.1767     129 -38.1979     130 -38.2002
     131 -38.1981     132 -38.2054     133 -38.2192     134 -38.2007     135 -38.2296
     136 -38.2165     137 -38.2044     138 -38.1966     139 -38.2021     140 -38.1834
     141 -38.2063     142 -38.1826     143 -38.2044     144 -38.1992     145 -38.1962
     146 -35.0204     147 -34.7155     148 -34.7929     149 -34.7839     150 -34.7016
     151 -34.9983     152 -35.0060     153 -34.7792     154 -34.7048     155 -34.6954
     156 -34.7682     157 -34.9926     158 -33.4959     159 -33.5022     160 -66.0543
     161 -66.0594     162 -52.1414     163 -52.1298     164 -52.1347     165 -52.1286
 
 
 
 E-fermi :   2.2640     XC(G=0):  -6.8029     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4977      2.00000
      2     -19.4947      2.00000
      3     -19.4686      2.00000
      4     -19.4670      2.00000
      5     -19.4665      2.00000
      6     -19.4627      2.00000
      7     -19.0155      2.00000
      8     -19.0154      2.00000
      9     -19.0139      2.00000
     10     -19.0119      2.00000
     11     -19.0099      2.00000
     12     -19.0090      2.00000
     13     -19.0086      2.00000
     14     -19.0076      2.00000
     15     -19.0046      2.00000
     16     -19.0037      2.00000
     17     -19.0030      2.00000
     18     -18.9998      2.00000
     19     -18.6013      2.00000
     20     -18.5997      2.00000
     21     -18.5989      2.00000
     22     -18.5938      2.00000
     23     -18.5594      2.00000
     24     -18.5556      2.00000
     25     -15.4646      2.00000
     26     -15.2204      2.00000
     27     -10.5587      2.00000
     28     -10.4949      2.00000
     29     -10.2316      2.00000
     30      -9.8985      2.00000
     31      -9.7620      2.00000
     32      -9.7617      2.00000
     33      -9.4489      2.00000
     34      -9.4485      2.00000
     35      -9.4352      2.00000
     36      -9.0310      2.00000
     37      -9.0298      2.00000
     38      -8.9211      2.00000
     39      -8.7652      2.00000
     40      -8.6126      2.00000
     41      -8.6113      2.00000
     42      -8.3918      2.00000
     43      -8.3912      2.00000
     44      -8.3489      2.00000
     45      -8.2789      2.00000
     46      -8.2783      2.00000
     47      -8.2553      2.00000
     48      -8.2540      2.00000
     49      -8.1289      2.00000
     50      -8.1179      2.00000
     51      -8.1162      2.00000
     52      -8.1148      2.00000
     53      -8.1142      2.00000
     54      -8.1031      2.00000
     55      -8.1022      2.00000
     56      -8.0379      2.00000
     57      -8.0337      2.00000
     58      -8.0210      2.00000
     59      -8.0192      2.00000
     60      -8.0163      2.00000
     61      -8.0160      2.00000
     62      -8.0154      2.00000
     63      -8.0150      2.00000
     64      -7.8091      2.00000
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    262      -0.5169      2.00000
    263      -0.4992      2.00000
    264      -0.4991      2.00000
    265      -0.4984      2.00000
    266      -0.4983      2.00000
    267      -0.3749      2.00000
    268      -0.3740      2.00000
    269      -0.2513      2.00000
    270      -0.2505      2.00000
    271      -0.2501      2.00000
    272      -0.2490      2.00000
    273      -0.1526      2.00000
    274      -0.1520      2.00000
    275      -0.0890      2.00000
    276      -0.0883      2.00000
    277      -0.0588      2.00000
    278      -0.0586      2.00000
    279       0.0288      2.00000
    280       0.0303      2.00000
    281       0.0310      2.00000
    282       0.0317      2.00000
    283       0.1086      2.00000
    284       0.1094      2.00000
    285       0.1108      2.00000
    286       0.1125      2.00000
    287       0.4354      2.00000
    288       0.4359      2.00000
    289       0.4364      2.00000
    290       0.4370      2.00000
    291       0.6075      2.00000
    292       0.6079      2.00000
    293       0.6089      2.00000
    294       0.6098      2.00000
    295       0.6557      2.00000
    296       0.6563      2.00000
    297       1.4962      2.00000
    298       2.1040      1.98021
    299       2.5072     -0.07089
    300       2.5079     -0.07091
    301       2.7719     -0.00194
    302       2.7722     -0.00193
    303       3.0227     -0.00000
    304       3.0239     -0.00000
    305       3.3220     -0.00000
    306       3.3226     -0.00000
    307       3.3298     -0.00000
    308       3.3301     -0.00000
    309       3.3305     -0.00000
    310       3.3307     -0.00000
    311       3.4286     -0.00000
    312       3.4294     -0.00000
    313       3.4294     -0.00000
    314       3.4298     -0.00000
    315       3.6515     -0.00000
    316       3.6522     -0.00000
    317       3.6719     -0.00000
    318       3.6723     -0.00000
    319       3.6732     -0.00000
    320       3.6745     -0.00000
    321       3.7021     -0.00000
    322       3.7038     -0.00000
    323       3.7057     -0.00000
    324       3.7080     -0.00000
    325       3.7854     -0.00000
    326       3.7860     -0.00000
    327       3.7874     -0.00000
    328       3.7881     -0.00000
    329       4.0732     -0.00000
    330       4.0745     -0.00000
    331       4.0760     -0.00000
    332       4.0766     -0.00000
    333       4.1189     -0.00000
    334       4.1208     -0.00000
    335       4.2174     -0.00000
    336       4.2176     -0.00000
    337       4.2308     -0.00000
    338       4.2311     -0.00000
    339       4.4045     -0.00000
    340       4.4062     -0.00000
    341       4.4066     -0.00000
    342       4.4090     -0.00000
    343       4.5025     -0.00000
    344       4.5034     -0.00000
    345       4.5036     -0.00000
    346       4.5044     -0.00000
    347       4.5061     -0.00000
    348       4.5066     -0.00000
    349       4.5556     -0.00000
    350       4.5561     -0.00000
    351       4.5568     -0.00000
    352       4.5579     -0.00000
    353       4.5969     -0.00000
    354       4.5987     -0.00000
    355       4.8338     -0.00000
    356       4.8349     -0.00000
    357       4.8351     -0.00000
    358       4.8360     -0.00000
    359       4.9636     -0.00000
    360       4.9646     -0.00000
    361       5.0044     -0.00000
    362       5.0048     -0.00000
    363       5.0050     -0.00000
    364       5.0053     -0.00000
    365       5.0100     -0.00000
    366       5.0111     -0.00000
    367       5.1374     -0.00000
    368       5.1375     -0.00000
    369       5.1390     -0.00000
    370       5.1392     -0.00000
    371       5.1588     -0.00000
    372       5.1607     -0.00000
    373       5.3230     -0.00000
    374       5.3246     -0.00000
    375       5.3699     -0.00000
    376       5.3711     -0.00000
    377       5.3717     -0.00000
    378       5.3721     -0.00000
    379       5.4252     -0.00000
    380       5.4261     -0.00000
    381       5.4270     -0.00000
    382       5.4276     -0.00000
    383       5.6602     -0.00000
    384       5.6607     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.414  36.861  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.933   0.000   0.000
 -0.000  -0.000   0.000   4.255   0.000   0.000   7.933   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.933   0.000   0.000  14.801   0.000   0.000
 -0.000  -0.000   0.000   7.933   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23687.65169-33631.98924 23885.55047    45.77235   -44.16582    96.44421
  Hartree 30528.53038-24472.87875 29679.12890    29.93367   -43.97509    70.28511
  E(xc)   -2173.62442 -2176.99502 -2170.81540     0.06061     0.03586     0.05913
  Local  -61636.33082 50598.12931-60906.45516   -73.37205    89.56454  -164.99654
  n-local  2965.99741  2971.36136  2980.86882     0.35091     0.06299     0.53721
  augment  -398.47631  -385.39611  -397.41018    -0.09152    -0.05630    -0.06528
  Kinetic  6758.16882  6813.34372  6615.85876    -2.37537    -1.41476    -2.25511
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7322346    -22.0737275    -50.9227751      0.2785977      0.0514158      0.0087350
  in kB       -2.5426265     -9.7911633    -22.5876309      0.1235766      0.0228063      0.0038745
  external PRESSURE =     -11.6404736 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.528E-02 0.277E+02 0.169E+01   -.479E-02 -.276E+02 -.171E+01   0.167E-02 -.511E-01 0.603E-01   0.211E-04 -.788E-04 -.385E-04
   0.163E-02 -.160E+02 0.174E+01   -.249E-02 0.159E+02 -.172E+01   0.218E-02 0.596E-01 -.626E-01   0.121E-04 -.130E-03 0.267E-04
   0.350E-02 0.276E+02 0.156E+01   -.412E-02 -.276E+02 -.152E+01   0.200E-02 -.518E-01 -.737E-01   -.330E-04 -.136E-03 -.219E-04
   0.185E-02 -.163E+02 0.881E+00   -.271E-02 0.163E+02 -.917E+00   0.190E-02 0.596E-01 0.677E-01   -.379E-04 -.981E-04 0.512E-04
   0.152E+01 -.148E+03 -.358E+02   -.153E+01 0.147E+03 0.372E+02   0.116E-01 0.136E+01 -.134E+01   -.381E-03 0.221E-03 0.103E-03
   0.273E+01 0.163E+03 0.587E+02   -.271E+01 -.162E+03 -.601E+02   -.320E-01 -.134E+01 0.138E+01   -.579E-03 0.114E-02 0.593E-03
   0.255E+01 -.142E+03 0.652E+02   -.253E+01 0.140E+03 -.666E+02   -.757E-02 0.141E+01 0.133E+01   -.450E-03 0.761E-03 0.426E-03
   0.281E+01 0.167E+03 -.471E+02   -.281E+01 -.165E+03 0.484E+02   0.578E-02 -.136E+01 -.135E+01   -.269E-03 0.164E-02 0.307E-03
   0.221E+00 0.109E+03 0.657E+01   -.204E+00 -.109E+03 -.706E+01   -.181E-01 0.286E+00 0.488E+00   -.850E-04 -.430E-04 0.181E-03
   0.166E+00 -.100E+03 0.387E+01   -.142E+00 0.101E+03 -.336E+01   -.404E-01 -.275E+00 -.504E+00   -.183E-03 0.265E-03 0.978E-04
   0.268E+00 0.106E+03 0.175E+01   -.244E+00 -.107E+03 -.123E+01   -.223E-01 0.319E+00 -.516E+00   -.197E-03 0.378E-03 0.103E-03
   0.205E+00 -.103E+03 0.512E+01   -.187E+00 0.103E+03 -.565E+01   -.235E-01 -.269E+00 0.526E+00   -.598E-04 -.238E-03 0.248E-04
   0.207E-01 -.586E+02 0.350E+01   -.257E-01 0.585E+02 -.346E+01   0.758E-02 0.680E-01 0.303E-02   -.257E-04 -.492E-04 0.518E-04
   0.871E-01 0.715E+02 0.201E+01   -.876E-01 -.714E+02 -.207E+01   0.664E-02 -.863E-01 0.229E-01   -.604E-04 0.145E-03 -.865E-04
   0.252E-01 -.569E+02 0.350E+01   -.345E-01 0.568E+02 -.353E+01   0.889E-02 0.405E-01 -.235E-01   -.589E-04 0.108E-03 0.232E-03
   0.425E-01 0.720E+02 0.953E+00   -.566E-01 -.719E+02 -.916E+00   0.165E-01 -.554E-01 0.321E-02   -.546E-05 0.668E-04 0.686E-05
   -.173E-02 0.276E+02 -.822E+00   0.110E-02 -.276E+02 0.792E+00   0.336E-02 -.599E-01 0.639E-01   -.447E-05 -.254E-04 -.462E-04
   -.566E-02 -.141E+02 0.168E+00   0.612E-02 0.140E+02 -.136E+00   0.116E-02 0.585E-01 -.617E-01   0.518E-04 -.672E-04 -.358E-05
   -.644E-02 0.277E+02 -.141E+01   0.377E-02 -.277E+02 0.144E+01   0.384E-02 -.623E-01 -.648E-01   -.662E-05 -.214E-04 -.333E-04
   0.235E-02 -.143E+02 0.113E+01   -.221E-02 0.143E+02 -.117E+01   0.142E-02 0.592E-01 0.716E-01   -.406E-04 -.286E-04 -.574E-04
   0.403E+00 -.131E+03 -.575E+02   -.402E+00 0.129E+03 0.588E+02   0.465E-02 0.134E+01 -.132E+01   -.425E-03 0.930E-03 -.623E-03
   0.188E+01 0.150E+03 0.517E+02   -.190E+01 -.148E+03 -.531E+02   0.116E-01 -.139E+01 0.135E+01   -.109E-03 0.359E-04 0.348E-03
   0.152E+01 -.139E+03 0.387E+02   -.152E+01 0.138E+03 -.400E+02   -.866E-02 0.136E+01 0.132E+01   0.964E-04 0.512E-03 -.165E-03
   0.232E+01 0.152E+03 -.469E+02   -.229E+01 -.150E+03 0.482E+02   -.353E-01 -.141E+01 -.133E+01   -.606E-04 0.276E-03 0.806E-04
   0.265E+00 0.105E+03 0.853E-01   -.230E+00 -.105E+03 -.589E+00   -.378E-01 0.306E+00 0.492E+00   -.596E-04 -.636E-04 0.391E-04
   -.927E-01 -.889E+02 -.133E+01   0.118E+00 0.892E+02 0.185E+01   -.342E-01 -.326E+00 -.516E+00   0.124E-03 0.163E-03 -.191E-03
   0.175E+00 0.106E+03 -.586E+01   -.156E+00 -.107E+03 0.638E+01   -.165E-01 0.321E+00 -.504E+00   -.587E-04 -.398E-04 0.173E-03
   0.224E+00 -.907E+02 0.621E+01   -.196E+00 0.910E+02 -.675E+01   -.353E-01 -.280E+00 0.546E+00   -.285E-03 -.195E-03 -.146E-04
   -.335E-01 -.553E+02 -.164E+01   0.236E-01 0.552E+02 0.169E+01   0.878E-02 0.897E-01 -.146E-01   0.159E-04 0.494E-05 -.645E-04
   0.690E-02 0.691E+02 0.111E+00   -.240E-01 -.690E+02 -.161E+00   0.188E-01 -.855E-01 0.210E-01   -.170E-04 0.375E-04 -.139E-03
   0.174E-01 -.564E+02 -.285E+01   -.223E-01 0.563E+02 0.282E+01   0.743E-02 0.649E-01 -.221E-02   -.474E-04 0.192E-04 0.718E-04
   0.838E-01 0.693E+02 0.111E+01   -.789E-01 -.692E+02 -.107E+01   0.218E-02 -.709E-01 -.741E-02   -.790E-05 -.628E-04 -.185E-03
   0.147E-02 0.279E+02 -.954E+00   -.445E-02 -.278E+02 0.917E+00   0.390E-02 -.577E-01 0.775E-01   0.949E-05 -.931E-04 0.379E-04
   -.236E-02 -.157E+02 -.183E+01   0.135E-02 0.157E+02 0.187E+01   0.266E-02 0.600E-01 -.728E-01   -.254E-05 -.410E-04 0.144E-04
   0.519E-02 0.279E+02 -.485E-01   -.527E-02 -.278E+02 0.835E-01   0.293E-02 -.479E-01 -.738E-01   -.251E-04 -.134E-03 0.252E-04
   -.227E-02 -.151E+02 -.210E+01   0.252E-03 0.151E+02 0.207E+01   0.334E-02 0.560E-01 0.740E-01   -.151E-04 -.502E-04 0.498E-04
   0.202E+01 -.160E+03 -.606E+02   -.202E+01 0.158E+03 0.619E+02   0.350E-02 0.139E+01 -.129E+01   -.931E-04 -.203E-03 0.190E-04
   0.221E+01 0.163E+03 0.435E+02   -.219E+01 -.162E+03 -.448E+02   -.983E-02 -.134E+01 0.131E+01   -.154E-03 0.696E-03 0.492E-04
   0.253E+01 -.162E+03 0.507E+02   -.251E+01 0.161E+03 -.520E+02   -.181E-01 0.138E+01 0.133E+01   0.514E-04 -.359E-03 -.255E-04
   0.245E+01 0.159E+03 -.605E+02   -.243E+01 -.158E+03 0.618E+02   -.151E-01 -.139E+01 -.135E+01   0.430E-04 0.438E-03 -.394E-03
   0.256E+00 0.112E+03 -.249E+00   -.226E+00 -.112E+03 -.284E+00   -.287E-01 0.307E+00 0.531E+00   -.125E-03 0.136E-03 0.133E-03
   0.753E-01 -.992E+02 -.871E+01   -.548E-01 0.995E+02 0.926E+01   -.232E-01 -.310E+00 -.538E+00   -.105E-03 -.387E-03 -.367E-03
   0.328E+00 0.112E+03 -.210E+01   -.300E+00 -.113E+03 0.263E+01   -.294E-01 0.299E+00 -.526E+00   -.275E-03 0.513E-03 -.155E-04
   0.133E+00 -.958E+02 -.533E+01   -.105E+00 0.961E+02 0.479E+01   -.414E-01 -.322E+00 0.529E+00   -.164E-03 -.227E-03 -.123E-03
   0.125E-01 -.609E+02 -.223E+01   -.225E-01 0.608E+02 0.226E+01   0.958E-02 0.549E-01 0.184E-01   -.747E-05 -.871E-04 -.511E-04
   0.356E-01 0.715E+02 -.193E+01   -.423E-01 -.714E+02 0.189E+01   0.826E-02 -.740E-01 0.477E-03   -.872E-04 0.302E-05 0.420E-04
   0.278E-01 -.614E+02 -.779E-01   -.343E-01 0.614E+02 0.547E-01   0.672E-02 0.423E-01 -.357E-01   -.368E-04 -.576E-04 0.588E-04
   0.108E-01 0.707E+02 -.239E+01   -.195E-01 -.706E+02 0.243E+01   0.115E-01 -.936E-01 -.998E-03   0.766E-05 -.455E-04 0.248E-04
   -.206E-02 0.277E+02 0.168E+01   0.440E-03 -.276E+02 -.171E+01   0.311E-02 -.488E-01 0.625E-01   -.372E-04 -.135E-03 0.129E-04
   -.497E-03 -.160E+02 0.174E+01   0.748E-04 0.159E+02 -.172E+01   0.144E-02 0.601E-01 -.632E-01   -.236E-04 -.105E-03 -.243E-04
   -.117E-02 0.276E+02 0.156E+01   -.302E-03 -.276E+02 -.153E+01   0.303E-02 -.519E-01 -.718E-01   0.316E-04 -.147E-03 -.466E-04
   -.130E-02 -.163E+02 0.882E+00   0.903E-03 0.163E+02 -.918E+00   0.170E-02 0.577E-01 0.684E-01   0.312E-04 -.745E-04 0.611E-04
   0.337E+01 -.149E+03 -.362E+02   -.338E+01 0.148E+03 0.375E+02   0.164E-01 0.140E+01 -.133E+01   0.341E-03 0.674E-03 -.758E-04
   0.254E+01 0.164E+03 0.593E+02   -.254E+01 -.163E+03 -.606E+02   0.480E-02 -.139E+01 0.133E+01   0.569E-03 0.270E-03 0.638E-03
   0.299E+01 -.139E+03 0.661E+02   -.297E+01 0.137E+03 -.674E+02   -.225E-01 0.138E+01 0.133E+01   0.561E-03 0.631E-03 -.192E-04
   0.261E+01 0.167E+03 -.475E+02   -.261E+01 -.166E+03 0.488E+02   -.966E-02 -.136E+01 -.132E+01   -.776E-05 0.124E-02 0.717E-04
   0.152E+00 0.109E+03 0.654E+01   -.139E+00 -.109E+03 -.705E+01   -.880E-02 0.337E+00 0.514E+00   0.206E-04 0.468E-03 0.183E-04
   0.297E+00 -.100E+03 0.390E+01   -.275E+00 0.101E+03 -.338E+01   -.262E-01 -.286E+00 -.531E+00   0.136E-03 -.546E-04 -.115E-03
   0.192E+00 0.106E+03 0.175E+01   -.172E+00 -.107E+03 -.123E+01   -.177E-01 0.311E+00 -.514E+00   0.175E-03 -.114E-04 0.136E-03
   0.235E+00 -.103E+03 0.512E+01   -.218E+00 0.103E+03 -.565E+01   -.299E-01 -.294E+00 0.530E+00   0.286E-04 -.133E-03 0.655E-04
   0.464E-01 -.585E+02 0.347E+01   -.522E-01 0.585E+02 -.344E+01   0.652E-02 0.615E-01 0.109E-01   -.176E-04 -.834E-04 0.604E-04
   0.801E-01 0.715E+02 0.202E+01   -.740E-01 -.714E+02 -.207E+01   0.321E-02 -.796E-01 0.203E-01   -.536E-05 -.420E-04 -.284E-04
   0.258E-01 -.568E+02 0.348E+01   -.330E-01 0.567E+02 -.352E+01   0.867E-02 0.476E-01 -.165E-01   0.713E-04 0.109E-03 -.234E-04
   -.817E-02 0.720E+02 0.986E+00   -.105E-01 -.719E+02 -.941E+00   0.189E-01 -.585E-01 -.392E-02   0.238E-04 -.761E-04 0.965E-04
   0.295E-02 0.276E+02 -.823E+00   -.278E-02 -.276E+02 0.794E+00   0.253E-02 -.634E-01 0.633E-01   0.482E-05 -.753E-04 -.440E-04
   0.618E-02 -.141E+02 0.166E+00   -.818E-02 0.140E+02 -.133E+00   0.298E-02 0.537E-01 -.634E-01   -.538E-04 -.131E-03 -.277E-04
   0.271E-02 0.277E+02 -.141E+01   -.515E-02 -.277E+02 0.144E+01   0.378E-02 -.583E-01 -.661E-01   0.817E-05 -.708E-04 -.188E-04
   -.183E-02 -.143E+02 0.114E+01   0.378E-03 0.142E+02 -.117E+01   0.259E-02 0.643E-01 0.684E-01   0.382E-04 -.127E-03 -.525E-05
   0.453E+01 -.134E+03 -.581E+02   -.453E+01 0.132E+03 0.594E+02   -.266E-03 0.136E+01 -.130E+01   0.298E-03 0.105E-02 -.171E-03
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 -----------------------------------------------------------------------------------------------
   0.466E+03 0.887E-01 -.171E+01   -.277E-12 0.000E+00 0.227E-12   -.466E+03 0.470E-01 0.179E+01   -.469E-02 0.177E-01 -.151E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002208     -0.003935      0.034703
      0.00000     12.39458      3.05075         0.001343      0.014032     -0.034922
      1.93346     10.46111      5.78509         0.001365     -0.012745     -0.036178
      1.93346     12.39458      1.68358         0.001020      0.016004      0.031734
      0.03260     18.24904      4.40705         0.000603     -0.014190      0.004327
      0.03799      4.60339      3.05692        -0.006496      0.005240      0.004234
      1.96564     18.24276      5.79548         0.003967      0.008181     -0.008957
      1.97265      4.60930      1.67419         0.001311      0.001255     -0.009353
      0.01010      6.58424      4.40336        -0.001258      0.000747     -0.005169
      0.00597     16.26686      3.06352        -0.015699      0.014921      0.006684
      1.94407      6.58880      5.79551         0.002419     -0.007157      0.004259
      1.93783     16.26488      1.67046        -0.005528      0.020923     -0.003824
      0.00000     14.32804      4.41792         0.002511     -0.015632      0.040285
      0.00000      8.52765      3.05075         0.006060      0.011132     -0.037291
      1.93346     14.32804      5.78509        -0.000399     -0.040915     -0.049344
      1.93346      8.52765      1.68358         0.002372      0.030339      0.040419
      0.00000     10.46111      9.88659         0.002741     -0.015832      0.033314
      0.00000     12.39458      8.51942         0.001694      0.014624     -0.030836
      1.93346     10.46111     11.25376         0.001183     -0.015917     -0.028763
      1.93346     12.39458      7.15225         0.001535      0.015206      0.032943
      0.03014     18.24552      9.87969         0.005270     -0.004029     -0.006346
      0.04225      4.60416      8.52712        -0.010693      0.015298      0.010740
      1.96638     18.24353     11.26275        -0.011621     -0.004536      0.009547
      1.97441      4.60871      7.13774        -0.003260      0.000022      0.005729
      0.00476      6.58437      9.87203        -0.003624      0.005774     -0.011775
      0.00396     16.26951      8.53137        -0.008544     -0.019712      0.012550
      1.93731      6.58630     11.26583         0.002536     -0.007607      0.009474
      1.93790     16.26445      7.13999        -0.007612      0.021981      0.003419
      0.00000     14.32804      9.88659        -0.001063     -0.008771      0.033023
      0.00000      8.52765      8.51942         0.001684      0.004339     -0.029996
      1.93346     14.32804     11.25376         0.002562     -0.023250     -0.033914
      1.93346      8.52765      7.15225         0.007061      0.029583      0.034201
      0.00000     10.46111     15.35526         0.000945     -0.013053      0.039789
      0.00000     12.39458     13.98809         0.001668      0.017298     -0.033860
      1.93346     10.46111      0.31642         0.002837     -0.005919     -0.039104
      1.93346     12.39458     12.62092         0.001324      0.012597      0.038829
      0.03014     18.24521     15.34401        -0.001957     -0.007684     -0.001468
      0.03681      4.60887     13.99738         0.004417      0.008746      0.011496
      1.96400     18.24541      0.32673        -0.004141     -0.010838     -0.001676
      1.97115      4.60638     12.61117        -0.002628      0.009427     -0.015925
      0.00504      6.58756     15.34403         0.001648     -0.005372     -0.002799
      0.00392     16.26639     14.00025        -0.002802      0.001558      0.010830
      1.93953      6.58822      0.32964        -0.001326     -0.004491      0.001536
      1.93899     16.26691     12.60955        -0.013547     -0.008142     -0.014879
      0.00000     14.32804     15.35526        -0.000480     -0.029952      0.047891
      0.00000      8.52765     13.98809         0.001556      0.020022     -0.033711
      1.93346     14.32804      0.31642         0.000254     -0.029483     -0.059317
      1.93346      8.52765     12.62092         0.002715      0.006009      0.042664
      3.86693     10.46111      4.41792         0.001471     -0.004134      0.034063
      3.86693     12.39458      3.05075         0.001013      0.013669     -0.034022
      5.80039     10.46111      5.78509         0.001605     -0.012828     -0.037397
      5.80039     12.39458      1.68358         0.001357      0.016440      0.032313
      3.89662     18.24840      4.40361         0.010849     -0.010230      0.001924
      3.90354      4.60266      3.06362         0.006743      0.008059      0.002475
      5.83118     18.24691      5.79248        -0.003613      0.006606     -0.002679
      5.83537      4.60434      1.67327        -0.002678      0.008833     -0.005278
      3.87811      6.58458      4.40321         0.003640      0.020113      0.003010
      3.87099     16.26573      3.06313        -0.003990      0.019064     -0.005274
      5.81078      6.58727      5.79739         0.002651     -0.006962      0.004167
      5.80547     16.26588      1.67171        -0.012565      0.008732     -0.005015
      3.86693     14.32804      4.41792         0.000704     -0.019716      0.042461
      3.86693      8.52765      3.05075         0.009241      0.014852     -0.036980
      5.80039     14.32804      5.78509         0.001578     -0.031789     -0.050808
      5.80039      8.52765      1.68358         0.000277      0.026780      0.040960
      3.86693     10.46111      9.88659         0.002735     -0.016592      0.033687
      3.86693     12.39458      8.51942         0.000943      0.014288     -0.030618
      5.80039     10.46111     11.25376         0.001366     -0.016055     -0.029099
      5.80039     12.39458      7.15225         0.001197      0.016133      0.034912
      3.89793     18.24641      9.87467        -0.001418     -0.011360     -0.005998
      3.90672      4.60175      8.52659        -0.003265      0.015454      0.010063
      5.82973     18.24626     11.26328        -0.005728     -0.013330      0.012192
      5.84213      4.60608      7.14054         0.000419      0.005299     -0.013129
      3.86986      6.58344      9.87074         0.004853      0.002765     -0.006716
      3.87226     16.26793      8.53070        -0.008304     -0.017608      0.012951
      5.80362      6.58639     11.26373         0.003211      0.002344      0.016184
      5.80471     16.26717      7.13731        -0.002651      0.014000      0.007494
      3.86693     14.32804      9.88659         0.003442     -0.016844      0.034754
      3.86693      8.52765      8.51942        -0.000169      0.002399     -0.031397
      5.80039     14.32804     11.25376        -0.000518     -0.016862     -0.032197
      5.80039      8.52765      7.15225         0.007554      0.025594      0.035019
      3.86693     10.46111     15.35526         0.001211     -0.013578      0.041578
      3.86693     12.39458     13.98809         0.001635      0.017060     -0.035209
      5.80039     10.46111      0.31642         0.003208     -0.007111     -0.040628
      5.80039     12.39458     12.62092         0.001754      0.014122      0.040515
      3.89807     18.24657     15.34654        -0.000477     -0.009258     -0.009026
      3.90514      4.60772     13.99669        -0.006013      0.010778      0.008397
      5.83227     18.24654      0.32885        -0.000968     -0.009726      0.000464
      5.83829      4.60777     12.60953        -0.002853      0.008711     -0.014359
      3.87256      6.58784     15.34278         0.006286     -0.015757     -0.002914
      3.87088     16.26611     14.00219         0.000689      0.016656      0.010703
      5.80471      6.58634      0.33170         0.002600      0.000029     -0.006593
      5.80339     16.26840     12.60917        -0.003098     -0.014903     -0.012350
      3.86693     14.32804     15.35526         0.001338     -0.035613      0.056431
      3.86693      8.52765     13.98809         0.004260      0.024725     -0.040521
      5.80039     14.32804      0.31642         0.002850     -0.019998     -0.052732
      5.80039      8.52765     12.62092         0.001609      0.001523      0.036602
      7.48964     24.89976      8.57367         0.018520     -0.000859      0.021659
      0.12204      3.29377      4.12685        -0.008922     -0.003037     -0.001317
      2.05950      3.30730      0.59518        -0.012940     -0.016928      0.008250
      0.12144      3.30176      9.60661         0.013571      0.002176     -0.011852
      2.05251      3.30900      6.05500        -0.008257     -0.015119      0.016016
      0.11722      3.30755     15.07715         0.003966     -0.007919     -0.005011
      2.05376      3.30424     11.53216         0.002324     -0.010501      0.005008
      3.98207      3.30083      4.14246         0.016012     -0.000854     -0.003545
      5.91608      3.30495      0.59152         0.001857     -0.011686      0.005085
      3.98258      3.29866      9.60477         0.014316      0.002934     -0.001451
      5.92328      3.30786      6.05680        -0.008116     -0.011165      0.000797
      3.98664      3.30413     15.07424         0.005267     -0.004663     -0.007535
      5.92163      3.30549     11.53068         0.001970     -0.013971      0.000422
      0.11301     19.55360      3.33075        -0.008444     -0.006140      0.008244
      2.05204     19.54463      6.87533        -0.019824      0.008612     -0.004357
      0.10959     19.55357      8.80757        -0.005175      0.008390     -0.012980
      2.04638     19.54658     12.34051         0.001225      0.009397      0.001103
      0.10793     19.54396     14.26090         0.006054      0.006384      0.003610
      2.04323     19.54579      1.40779        -0.003471      0.012626     -0.012616
      3.97331     19.55091      3.32454         0.006513     -0.011428      0.011600
      5.91088     19.54985      6.87185        -0.006865      0.004361     -0.001419
      3.97678     19.54881      8.79676         0.013148      0.001994     -0.000154
      5.90906     19.55167     12.33921         0.000067      0.006874     -0.000313
      3.97753     19.54703     14.26504         0.001905      0.002196      0.005745
      5.91343     19.54657      1.41079        -0.009091      0.005947     -0.011745
      7.09403      3.20869      4.77086         0.006664      0.020794      0.020092
      1.29666      3.22423     -0.04771        -0.006133      0.005519     -0.026534
      7.09892      3.22821     10.25956        -0.013136      0.006573      0.001835
      1.29012      3.22679      5.41021         0.008362      0.008452     -0.014304
      7.09149      3.23156     15.72599        -0.000904     -0.000487      0.010282
      1.29713      3.22570     10.87985        -0.003111      0.008420      0.002598
      3.22667      3.22664      4.79844        -0.006032      0.010649     -0.014852
      5.15830      3.22749     -0.06012         0.003248      0.008662      0.000464
      3.22653      3.22540     10.25869         0.002588      0.007103     -0.005232
      5.16326      3.23031      5.40802        -0.004381      0.006108      0.001706
      3.22961      3.22701     15.72604        -0.009547      0.009026      0.003669
      5.16288      3.22154     10.88200        -0.001032      0.016102     -0.000176
      7.08532     19.63032      2.68357         0.007986     -0.006972     -0.008653
      1.29098     19.63080      7.51988        -0.003664     -0.003641      0.010536
      7.08564     19.62883      8.15717         0.004580     -0.005475     -0.009037
      1.28563     19.62544     12.98767         0.000784     -0.007211      0.006726
      7.08343     19.61695     13.60959        -0.001806      0.003155     -0.001551
      1.28248     19.62661      2.05539         0.005079     -0.011294      0.005390
      3.21562     19.62378      2.67148         0.001488     -0.005666      0.006120
      5.14973     19.62414      7.51955         0.012320     -0.001212      0.009561
      3.22073     19.62211      8.14221        -0.005406     -0.001657      0.006837
      5.15085     19.62770     12.99042         0.004258     -0.005824     -0.000246
      3.21833     19.62283     13.61519        -0.000314     -0.006130     -0.003868
      5.15207     19.62618      2.05812         0.002853     -0.010829     -0.001425
      6.97574     26.97046     10.41835        -0.000877      0.015651     -0.005114
      5.39643     26.29134     10.90606         0.006691     -0.006443     -0.005618
      6.83029     26.05329     11.94089        -0.002270      0.007073     -0.008931
      6.66320     23.61116     11.85691         0.000041     -0.010949     -0.013237
      5.22080     23.63053     10.80798         0.003070     -0.000203     -0.007915
      6.70417     22.78659     10.27599        -0.006151     -0.012111     -0.004475
      6.60713     27.12526      7.08609        -0.011241     -0.003410      0.001170
      6.14725     26.34777      5.54885        -0.010282      0.009742      0.011675
      4.95463     26.47930      6.87001         0.018836     -0.023611      0.008155
      4.77021     23.82629      6.75803         0.026114      0.017272      0.010708
      5.97556     23.90452      5.44425        -0.011305     -0.009269      0.021803
      6.31684     22.94211      6.90492        -0.011792      0.002949      0.003288
      0.62549     26.11336      8.53400        -0.001074      0.006928     -0.002658
      0.45303     23.58537      8.43724        -0.011048     -0.003986     -0.002038
      6.84001     24.88469     10.18055         0.018820     -0.002408     -0.004833
      6.50331     25.02433      7.15514        -0.020940      0.010461      0.008268
      6.48919     26.10375     10.88919        -0.011375     -0.054948      0.001153
      6.32861     23.67579     10.80368        -0.000819      0.045809      0.006560
      6.02638     26.29928      6.64826         0.003287      0.007184     -0.021454
      5.85782     23.87552      6.54507        -0.000154     -0.008383     -0.037284
 -----------------------------------------------------------------------------------
    total drift:                               -0.003097      0.153308      0.071104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8068853851 eV

  energy  without entropy=     -902.8958392028  energy(sigma->0) =     -902.83653666
 
 d Force = 0.1232281E-02[ 0.777E-03, 0.169E-02]  d Energy = 0.1217693E-02 0.146E-04
 d Force =-0.1895839E+01[-0.189E+01,-0.190E+01]  d Ewald  =-0.1895839E+01 0.506E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001218  1 .order   -0.001232   -0.001687   -0.000777
  (g-gl).g = 0.344E-02      g.g   = 0.395E-02  gl.gl    = 0.432E-02
 g(Force)  = 0.395E-02   g(Stress)= 0.000E+00 ortho     = 0.635E-04
 gamma     =   0.79490
 trial     =   0.42220
 opt step  =   0.78296  (harmonic =   0.78296) maximal distance =0.01395111
 next E    =  -902.807232   (d E  =  -0.00156)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  164(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1136538E-03  (-0.3432251E-01)
 number of electron     595.9999737 magnetization 
 augmentation part       -4.7261249 magnetization 

  free energy =  -0.902806769628E+03  energy without entropy=  -0.902894557427E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  164(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5434719E-03  (-0.6854645E-03)
 number of electron     595.9999737 magnetization 
 augmentation part       -4.7255021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9014
  0.9014

  free energy =  -0.902807313100E+03  energy without entropy=  -0.902898357793E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  164(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.3326077E-04  (-0.5650711E-04)
 number of electron     595.9999737 magnetization 
 augmentation part       -4.7288190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9104
  1.4287  0.3921

  free energy =  -0.902807346361E+03  energy without entropy=  -0.902892100398E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  164(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1330232E-03  (-0.2282849E-04)
 number of electron     595.9999737 magnetization 
 augmentation part       -4.7258021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2001
  2.2956  0.9798  0.3249

  free energy =  -0.902807213338E+03  energy without entropy=  -0.902897160211E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  164(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.1441367E-07  (-0.9511657E-05)
 number of electron     595.9999737 magnetization 
 augmentation part       -4.7258021 magnetization 

  free energy =  -0.902807213323E+03  energy without entropy=  -0.902895870797E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6378       2 -87.6380       3 -87.6358       4 -87.6370       5 -88.0179
       6 -88.0217       7 -88.0176       8 -88.0175       9 -87.6268      10 -87.6233
      11 -87.6230      12 -87.6209      13 -87.6474      14 -87.6485      15 -87.6456
      16 -87.6457      17 -87.6380      18 -87.6378      19 -87.6372      20 -87.6364
      21 -88.0143      22 -88.0213      23 -88.0134      24 -88.0198      25 -87.6233
      26 -87.6247      27 -87.6218      28 -87.6224      29 -87.6475      30 -87.6470
      31 -87.6459      32 -87.6456      33 -87.6360      34 -87.6355      35 -87.6364
      36 -87.6363      37 -88.0163      38 -88.0139      39 -88.0179      40 -88.0159
      41 -87.6234      42 -87.6217      43 -87.6231      44 -87.6213      45 -87.6444
      46 -87.6466      47 -87.6445      48 -87.6479      49 -87.6376      50 -87.6381
      51 -87.6369      52 -87.6373      53 -88.0165      54 -88.0191      55 -88.0183
      56 -88.0210      57 -87.6234      58 -87.6215      59 -87.6225      60 -87.6205
      61 -87.6473      62 -87.6470      63 -87.6466      64 -87.6453      65 -87.6381
      66 -87.6373      67 -87.6371      68 -87.6378      69 -88.0145      70 -88.0202
      71 -88.0172      72 -88.0175      73 -87.6241      74 -87.6228      75 -87.6219
      76 -87.6246      77 -87.6461      78 -87.6470      79 -87.6460      80 -87.6454
      81 -87.6366      82 -87.6364      83 -87.6368      84 -87.6364      85 -88.0176
      86 -88.0172      87 -88.0179      88 -88.0177      89 -87.6240      90 -87.6221
      91 -87.6242      92 -87.6232      93 -87.6448      94 -87.6466      95 -87.6444
      96 -87.6474      97 -86.2496      98 -74.8211      99 -74.8222     100 -74.8185
     101 -74.8268     102 -74.8007     103 -74.8150     104 -74.8072     105 -74.8110
     106 -74.8098     107 -74.8066     108 -74.8122     109 -74.8229     110 -74.8154
     111 -74.8293     112 -74.8113     113 -74.8119     114 -74.8097     115 -74.8191
     116 -74.8097     117 -74.8164     118 -74.8061     119 -74.8212     120 -74.8126
     121 -74.8127     122 -38.2283     123 -38.2215     124 -38.2124     125 -38.2110
     126 -38.1935     127 -38.2064     128 -38.1757     129 -38.1989     130 -38.2041
     131 -38.1941     132 -38.1991     133 -38.2192     134 -38.1976     135 -38.2290
     136 -38.2172     137 -38.1986     138 -38.1907     139 -38.1930     140 -38.1767
     141 -38.1989     142 -38.1804     143 -38.2000     144 -38.1929     145 -38.1873
     146 -35.0253     147 -34.7153     148 -34.7935     149 -34.7837     150 -34.7000
     151 -35.0063     152 -35.0028     153 -34.7812     154 -34.6995     155 -34.6949
     156 -34.7757     157 -34.9901     158 -33.4938     159 -33.5180     160 -66.0565
     161 -66.0639     162 -52.1400     163 -52.1300     164 -52.1360     165 -52.1321
 
 
 
 E-fermi :   2.2635     XC(G=0):  -6.8022     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4952      2.00000
      2     -19.4928      2.00000
      3     -19.4666      2.00000
      4     -19.4642      2.00000
      5     -19.4638      2.00000
      6     -19.4616      2.00000
      7     -19.0142      2.00000
      8     -19.0121      2.00000
      9     -19.0106      2.00000
     10     -19.0093      2.00000
     11     -19.0080      2.00000
     12     -19.0069      2.00000
     13     -19.0058      2.00000
     14     -19.0050      2.00000
     15     -19.0026      2.00000
     16     -19.0008      2.00000
     17     -18.9998      2.00000
     18     -18.9992      2.00000
     19     -18.5987      2.00000
     20     -18.5984      2.00000
     21     -18.5950      2.00000
     22     -18.5913      2.00000
     23     -18.5559      2.00000
     24     -18.5534      2.00000
     25     -15.4707      2.00000
     26     -15.2257      2.00000
     27     -10.5616      2.00000
     28     -10.4972      2.00000
     29     -10.2325      2.00000
     30      -9.8993      2.00000
     31      -9.7629      2.00000
     32      -9.7626      2.00000
     33      -9.4496      2.00000
     34      -9.4494      2.00000
     35      -9.4355      2.00000
     36      -9.0313      2.00000
     37      -9.0298      2.00000
     38      -8.9207      2.00000
     39      -8.7652      2.00000
     40      -8.6123      2.00000
     41      -8.6107      2.00000
     42      -8.3926      2.00000
     43      -8.3921      2.00000
     44      -8.3483      2.00000
     45      -8.2788      2.00000
     46      -8.2781      2.00000
     47      -8.2560      2.00000
     48      -8.2546      2.00000
     49      -8.1286      2.00000
     50      -8.1177      2.00000
     51      -8.1161      2.00000
     52      -8.1145      2.00000
     53      -8.1142      2.00000
     54      -8.1037      2.00000
     55      -8.1028      2.00000
     56      -8.0374      2.00000
     57      -8.0333      2.00000
     58      -8.0194      2.00000
     59      -8.0178      2.00000
     60      -8.0163      2.00000
     61      -8.0159      2.00000
     62      -8.0145      2.00000
     63      -8.0140      2.00000
     64      -7.8077      2.00000
     65      -7.8070      2.00000
     66      -7.8054      2.00000
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    263      -0.5002      2.00000
    264      -0.5001      2.00000
    265      -0.4994      2.00000
    266      -0.4991      2.00000
    267      -0.3756      2.00000
    268      -0.3750      2.00000
    269      -0.2522      2.00000
    270      -0.2516      2.00000
    271      -0.2509      2.00000
    272      -0.2498      2.00000
    273      -0.1535      2.00000
    274      -0.1531      2.00000
    275      -0.0898      2.00000
    276      -0.0892      2.00000
    277      -0.0597      2.00000
    278      -0.0596      2.00000
    279       0.0277      2.00000
    280       0.0292      2.00000
    281       0.0302      2.00000
    282       0.0309      2.00000
    283       0.1074      2.00000
    284       0.1082      2.00000
    285       0.1101      2.00000
    286       0.1118      2.00000
    287       0.4344      2.00000
    288       0.4349      2.00000
    289       0.4356      2.00000
    290       0.4362      2.00000
    291       0.6066      2.00000
    292       0.6069      2.00000
    293       0.6081      2.00000
    294       0.6090      2.00000
    295       0.6547      2.00000
    296       0.6554      2.00000
    297       1.4934      2.00000
    298       2.1041      1.97853
    299       2.5062     -0.07088
    300       2.5071     -0.07090
    301       2.7709     -0.00196
    302       2.7711     -0.00195
    303       3.0219     -0.00000
    304       3.0233     -0.00000
    305       3.3210     -0.00000
    306       3.3215     -0.00000
    307       3.3286     -0.00000
    308       3.3293     -0.00000
    309       3.3293     -0.00000
    310       3.3298     -0.00000
    311       3.4277     -0.00000
    312       3.4283     -0.00000
    313       3.4286     -0.00000
    314       3.4291     -0.00000
    315       3.6507     -0.00000
    316       3.6512     -0.00000
    317       3.6710     -0.00000
    318       3.6715     -0.00000
    319       3.6722     -0.00000
    320       3.6736     -0.00000
    321       3.7009     -0.00000
    322       3.7027     -0.00000
    323       3.7050     -0.00000
    324       3.7071     -0.00000
    325       3.7844     -0.00000
    326       3.7853     -0.00000
    327       3.7868     -0.00000
    328       3.7873     -0.00000
    329       4.0723     -0.00000
    330       4.0734     -0.00000
    331       4.0753     -0.00000
    332       4.0759     -0.00000
    333       4.1182     -0.00000
    334       4.1204     -0.00000
    335       4.2165     -0.00000
    336       4.2169     -0.00000
    337       4.2299     -0.00000
    338       4.2302     -0.00000
    339       4.4037     -0.00000
    340       4.4054     -0.00000
    341       4.4060     -0.00000
    342       4.4083     -0.00000
    343       4.5016     -0.00000
    344       4.5026     -0.00000
    345       4.5028     -0.00000
    346       4.5036     -0.00000
    347       4.5051     -0.00000
    348       4.5056     -0.00000
    349       4.5549     -0.00000
    350       4.5552     -0.00000
    351       4.5562     -0.00000
    352       4.5571     -0.00000
    353       4.5962     -0.00000
    354       4.5978     -0.00000
    355       4.8331     -0.00000
    356       4.8342     -0.00000
    357       4.8343     -0.00000
    358       4.8349     -0.00000
    359       4.9629     -0.00000
    360       4.9636     -0.00000
    361       5.0037     -0.00000
    362       5.0040     -0.00000
    363       5.0042     -0.00000
    364       5.0045     -0.00000
    365       5.0092     -0.00000
    366       5.0103     -0.00000
    367       5.1365     -0.00000
    368       5.1366     -0.00000
    369       5.1380     -0.00000
    370       5.1384     -0.00000
    371       5.1579     -0.00000
    372       5.1596     -0.00000
    373       5.3223     -0.00000
    374       5.3235     -0.00000
    375       5.3686     -0.00000
    376       5.3699     -0.00000
    377       5.3707     -0.00000
    378       5.3714     -0.00000
    379       5.4241     -0.00000
    380       5.4249     -0.00000
    381       5.4260     -0.00000
    382       5.4268     -0.00000
    383       5.6593     -0.00000
    384       5.6599     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.414  36.861  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.933   0.000   0.000
 -0.000  -0.000   0.000   4.255   0.000   0.000   7.933   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.933   0.000   0.000  14.801   0.000   0.000
 -0.000  -0.000   0.000   7.933   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.522  -2.059   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23692.25952-33632.02857 23882.58863    45.57231   -44.23387    96.23171
  Hartree 30531.98284-24472.94967 29677.55679    29.80777   -43.89518    70.26440
  E(xc)   -2173.58882 -2176.96258 -2170.78425     0.06152     0.03451     0.06019
  Local  -61644.29219 50598.25161-60902.03056   -73.03705    89.49306  -164.78058
  n-local  2966.09349  2971.38820  2980.84431     0.33108     0.08167     0.49862
  augment  -398.48864  -385.40438  -397.41197    -0.09155    -0.05481    -0.06279
  Kinetic  6757.94557  6813.26988  6615.91707    -2.38000    -1.38147    -2.21554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7372151    -22.0845111    -50.9689752      0.2640853      0.0439104     -0.0039891
  in kB       -2.5448357     -9.7959466    -22.6081237      0.1171393      0.0194772     -0.0017694
  external PRESSURE =     -11.6496353 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.553E-02 0.277E+02 0.169E+01   -.508E-02 -.276E+02 -.172E+01   0.174E-02 -.508E-01 0.603E-01   0.322E-04 -.584E-03 0.146E-03
   0.116E-02 -.160E+02 0.174E+01   -.201E-02 0.159E+02 -.172E+01   0.220E-02 0.597E-01 -.625E-01   0.204E-04 0.590E-03 0.282E-04
   0.308E-02 0.276E+02 0.156E+01   -.383E-02 -.276E+02 -.153E+01   0.212E-02 -.521E-01 -.733E-01   -.326E-04 -.754E-03 0.880E-04
   0.159E-02 -.163E+02 0.882E+00   -.248E-02 0.163E+02 -.917E+00   0.192E-02 0.601E-01 0.672E-01   -.191E-04 0.674E-03 -.644E-05
   0.149E+01 -.148E+03 -.358E+02   -.150E+01 0.147E+03 0.372E+02   0.171E-01 0.137E+01 -.134E+01   -.486E-03 0.145E-03 0.998E-03
   0.267E+01 0.163E+03 0.587E+02   -.264E+01 -.162E+03 -.600E+02   -.294E-01 -.137E+01 0.138E+01   -.879E-03 0.157E-02 0.111E-02
   0.252E+01 -.142E+03 0.653E+02   -.251E+01 0.140E+03 -.666E+02   -.693E-02 0.140E+01 0.132E+01   -.567E-03 0.135E-02 0.701E-03
   0.281E+01 0.167E+03 -.470E+02   -.281E+01 -.165E+03 0.484E+02   0.728E-02 -.138E+01 -.137E+01   -.422E-03 0.268E-02 0.693E-03
   0.212E+00 0.109E+03 0.657E+01   -.194E+00 -.109E+03 -.706E+01   -.178E-01 0.295E+00 0.484E+00   -.253E-03 -.139E-02 0.516E-03
   0.158E+00 -.100E+03 0.389E+01   -.133E+00 0.101E+03 -.338E+01   -.420E-01 -.281E+00 -.509E+00   -.307E-03 0.171E-02 0.339E-03
   0.241E+00 0.106E+03 0.177E+01   -.219E+00 -.107E+03 -.125E+01   -.215E-01 0.312E+00 -.519E+00   -.294E-03 -.741E-03 0.464E-03
   0.197E+00 -.103E+03 0.510E+01   -.179E+00 0.103E+03 -.563E+01   -.237E-01 -.266E+00 0.531E+00   0.351E-04 0.104E-02 -.167E-03
   0.143E-01 -.586E+02 0.351E+01   -.204E-01 0.585E+02 -.347E+01   0.813E-02 0.701E-01 0.202E-02   -.115E-03 0.169E-02 0.328E-03
   0.814E-01 0.716E+02 0.200E+01   -.833E-01 -.714E+02 -.206E+01   0.722E-02 -.921E-01 0.267E-01   -.468E-04 -.133E-02 -.151E-04
   0.221E-01 -.569E+02 0.352E+01   -.310E-01 0.568E+02 -.354E+01   0.860E-02 0.352E-01 -.280E-01   -.692E-04 0.181E-02 0.378E-03
   0.414E-01 0.720E+02 0.945E+00   -.552E-01 -.719E+02 -.908E+00   0.160E-01 -.544E-01 0.438E-02   0.225E-04 -.136E-02 -.110E-03
   -.228E-02 0.276E+02 -.822E+00   0.155E-02 -.276E+02 0.793E+00   0.344E-02 -.604E-01 0.635E-01   -.271E-05 -.631E-03 -.738E-04
   -.439E-02 -.141E+02 0.166E+00   0.493E-02 0.140E+02 -.134E+00   0.113E-02 0.583E-01 -.616E-01   0.612E-04 0.674E-03 -.120E-03
   -.664E-02 0.277E+02 -.141E+01   0.415E-02 -.277E+02 0.144E+01   0.365E-02 -.628E-01 -.641E-01   -.195E-05 -.650E-03 -.964E-04
   0.106E-02 -.143E+02 0.113E+01   -.925E-03 0.142E+02 -.117E+01   0.136E-02 0.593E-01 0.713E-01   -.444E-04 0.769E-03 -.109E-04
   0.373E+00 -.131E+03 -.575E+02   -.376E+00 0.129E+03 0.588E+02   0.121E-01 0.135E+01 -.132E+01   -.337E-03 0.154E-02 -.724E-03
   0.188E+01 0.150E+03 0.517E+02   -.190E+01 -.148E+03 -.530E+02   0.820E-02 -.141E+01 0.136E+01   -.665E-04 0.156E-03 0.189E-03
   0.155E+01 -.139E+03 0.386E+02   -.155E+01 0.138E+03 -.399E+02   -.145E-01 0.137E+01 0.131E+01   0.126E-03 0.894E-04 -.134E-02
   0.232E+01 0.152E+03 -.468E+02   -.229E+01 -.150E+03 0.482E+02   -.338E-01 -.141E+01 -.134E+01   -.199E-03 0.714E-03 0.750E-03
   0.261E+00 0.105E+03 0.764E-01   -.227E+00 -.105E+03 -.580E+00   -.376E-01 0.311E+00 0.494E+00   -.650E-04 -.143E-02 -.113E-04
   -.827E-01 -.889E+02 -.133E+01   0.110E+00 0.892E+02 0.186E+01   -.371E-01 -.327E+00 -.517E+00   0.207E-03 0.179E-02 -.299E-03
   0.164E+00 0.106E+03 -.583E+01   -.146E+00 -.107E+03 0.635E+01   -.164E-01 0.324E+00 -.510E+00   -.513E-04 -.138E-02 0.289E-03
   0.198E+00 -.907E+02 0.620E+01   -.171E+00 0.910E+02 -.675E+01   -.336E-01 -.271E+00 0.546E+00   -.399E-03 0.144E-02 -.735E-04
   -.321E-01 -.553E+02 -.165E+01   0.215E-01 0.552E+02 0.169E+01   0.900E-02 0.890E-01 -.140E-01   0.891E-04 0.171E-02 -.854E-04
   0.479E-02 0.691E+02 0.104E+00   -.222E-01 -.690E+02 -.154E+00   0.189E-01 -.868E-01 0.216E-01   -.449E-04 -.154E-02 -.297E-03
   0.152E-01 -.564E+02 -.284E+01   -.196E-01 0.563E+02 0.281E+01   0.705E-02 0.627E-01 -.388E-02   -.555E-04 0.181E-02 0.461E-04
   0.831E-01 0.693E+02 0.110E+01   -.780E-01 -.692E+02 -.106E+01   0.212E-02 -.670E-01 -.439E-02   -.261E-04 -.167E-02 -.196E-03
   0.185E-02 0.279E+02 -.955E+00   -.475E-02 -.278E+02 0.918E+00   0.382E-02 -.575E-01 0.774E-01   0.388E-04 -.620E-03 0.110E-04
   -.234E-02 -.157E+02 -.184E+01   0.120E-02 0.157E+02 0.188E+01   0.271E-02 0.601E-01 -.727E-01   0.163E-04 0.737E-03 0.927E-05
   0.434E-02 0.279E+02 -.502E-01   -.443E-02 -.278E+02 0.846E-01   0.281E-02 -.476E-01 -.732E-01   -.179E-04 -.666E-03 0.111E-04
   -.334E-02 -.151E+02 -.210E+01   0.155E-02 0.151E+02 0.207E+01   0.309E-02 0.563E-01 0.731E-01   -.286E-04 0.708E-03 0.452E-04
   0.203E+01 -.160E+03 -.606E+02   -.203E+01 0.158E+03 0.619E+02   0.581E-02 0.140E+01 -.129E+01   -.994E-04 -.125E-02 0.558E-03
   0.221E+01 0.163E+03 0.435E+02   -.219E+01 -.162E+03 -.448E+02   -.811E-02 -.136E+01 0.132E+01   -.163E-03 0.127E-02 -.462E-03
   0.254E+01 -.162E+03 0.507E+02   -.253E+01 0.161E+03 -.520E+02   -.237E-01 0.139E+01 0.133E+01   0.185E-04 -.179E-02 -.965E-03
   0.246E+01 0.159E+03 -.604E+02   -.244E+01 -.158E+03 0.618E+02   -.180E-01 -.140E+01 -.135E+01   0.140E-03 0.936E-03 -.419E-03
   0.257E+00 0.112E+03 -.253E+00   -.225E+00 -.112E+03 -.281E+00   -.303E-01 0.310E+00 0.530E+00   -.989E-04 -.952E-03 -.617E-04
   0.685E-01 -.992E+02 -.873E+01   -.492E-01 0.995E+02 0.928E+01   -.237E-01 -.304E+00 -.532E+00   -.999E-04 0.856E-03 -.356E-03
   0.304E+00 0.112E+03 -.210E+01   -.278E+00 -.113E+03 0.263E+01   -.261E-01 0.294E+00 -.524E+00   -.388E-03 -.412E-03 -.753E-04
   0.115E+00 -.958E+02 -.535E+01   -.889E-01 0.961E+02 0.480E+01   -.378E-01 -.319E+00 0.529E+00   -.213E-03 0.110E-02 -.440E-03
   0.135E-01 -.609E+02 -.224E+01   -.227E-01 0.608E+02 0.227E+01   0.888E-02 0.541E-01 0.196E-01   -.162E-04 0.158E-02 -.588E-04
   0.309E-01 0.715E+02 -.193E+01   -.385E-01 -.714E+02 0.189E+01   0.853E-02 -.747E-01 0.604E-03   -.103E-03 -.160E-02 -.104E-03
   0.259E-01 -.614E+02 -.702E-01   -.326E-01 0.614E+02 0.471E-01   0.697E-02 0.398E-01 -.373E-01   -.966E-05 0.159E-02 0.735E-04
   0.115E-01 0.707E+02 -.239E+01   -.198E-01 -.706E+02 0.243E+01   0.111E-01 -.928E-01 -.294E-03   0.519E-04 -.167E-02 -.269E-04
   -.259E-02 0.277E+02 0.169E+01   0.930E-03 -.276E+02 -.171E+01   0.306E-02 -.491E-01 0.619E-01   -.479E-04 -.698E-03 0.136E-03
   -.279E-03 -.160E+02 0.175E+01   -.352E-03 0.159E+02 -.172E+01   0.155E-02 0.600E-01 -.628E-01   -.287E-04 0.671E-03 0.466E-06
   -.654E-03 0.276E+02 0.156E+01   -.600E-03 -.276E+02 -.153E+01   0.284E-02 -.516E-01 -.716E-01   0.324E-04 -.731E-03 0.700E-04
   -.100E-02 -.163E+02 0.884E+00   0.808E-03 0.163E+02 -.918E+00   0.162E-02 0.581E-01 0.677E-01   0.103E-04 0.754E-03 0.480E-04
   0.343E+01 -.149E+03 -.362E+02   -.343E+01 0.148E+03 0.375E+02   0.157E-01 0.140E+01 -.132E+01   0.365E-03 0.919E-04 0.104E-02
   0.261E+01 0.164E+03 0.592E+02   -.261E+01 -.163E+03 -.606E+02   -.402E-03 -.140E+01 0.134E+01   0.830E-03 0.114E-02 0.570E-03
   0.305E+01 -.139E+03 0.660E+02   -.303E+01 0.137E+03 -.674E+02   -.254E-01 0.140E+01 0.134E+01   0.579E-03 -.241E-03 -.963E-03
   0.259E+01 0.167E+03 -.474E+02   -.259E+01 -.166E+03 0.487E+02   -.635E-02 -.140E+01 -.134E+01   -.190E-04 0.191E-02 0.513E-03
   0.158E+00 0.109E+03 0.654E+01   -.147E+00 -.109E+03 -.706E+01   -.804E-02 0.331E+00 0.520E+00   0.207E-03 -.665E-03 0.246E-03
   0.308E+00 -.100E+03 0.390E+01   -.286E+00 0.101E+03 -.338E+01   -.276E-01 -.287E+00 -.532E+00   0.281E-03 0.130E-02 0.111E-03
   0.226E+00 0.106E+03 0.176E+01   -.204E+00 -.107E+03 -.124E+01   -.221E-01 0.312E+00 -.522E+00   0.289E-03 -.124E-02 0.357E-03
   0.242E+00 -.103E+03 0.512E+01   -.224E+00 0.103E+03 -.565E+01   -.279E-01 -.293E+00 0.535E+00   -.519E-04 0.118E-02 0.216E-05
   0.492E-01 -.586E+02 0.347E+01   -.546E-01 0.585E+02 -.344E+01   0.620E-02 0.610E-01 0.104E-01   0.816E-04 0.168E-02 0.200E-03
   0.803E-01 0.715E+02 0.202E+01   -.741E-01 -.714E+02 -.208E+01   0.302E-02 -.762E-01 0.192E-01   -.700E-05 -.148E-02 0.924E-04
   0.291E-01 -.568E+02 0.349E+01   -.363E-01 0.567E+02 -.352E+01   0.852E-02 0.432E-01 -.186E-01   0.864E-04 0.187E-02 0.440E-04
   -.686E-02 0.720E+02 0.990E+00   -.113E-01 -.719E+02 -.943E+00   0.185E-01 -.582E-01 -.524E-02   -.347E-05 -.155E-02 0.814E-04
   0.357E-02 0.276E+02 -.823E+00   -.328E-02 -.276E+02 0.794E+00   0.235E-02 -.632E-01 0.633E-01   0.559E-05 -.679E-03 -.935E-04
   0.500E-02 -.141E+02 0.164E+00   -.693E-02 0.140E+02 -.131E+00   0.288E-02 0.538E-01 -.633E-01   -.653E-04 0.612E-03 -.997E-04
   0.298E-02 0.277E+02 -.141E+01   -.552E-02 -.277E+02 0.144E+01   0.382E-02 -.584E-01 -.659E-01   0.367E-05 -.756E-03 -.871E-04
   -.581E-03 -.143E+02 0.114E+01   -.920E-03 0.142E+02 -.117E+01   0.258E-02 0.643E-01 0.680E-01   0.452E-04 0.677E-03 -.824E-05
   0.457E+01 -.134E+03 -.581E+02   -.456E+01 0.132E+03 0.594E+02   0.388E-02 0.136E+01 -.130E+01   0.157E-03 0.100E-02 0.370E-03
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 -----------------------------------------------------------------------------------------------
   0.466E+03 0.319E+00 -.180E+01   -.334E-12 0.711E-13 0.000E+00   -.466E+03 -.186E+00 0.189E+01   -.252E-01 0.184E-01 -.140E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002293     -0.003967      0.034575
      0.00000     12.39458      3.05075         0.001438      0.014021     -0.034920
      1.93346     10.46111      5.78509         0.001421     -0.012591     -0.036262
      1.93346     12.39458      1.68358         0.001084      0.015995      0.031872
      0.03215     18.24857      4.40647         0.004764     -0.009190      0.006633
      0.03785      4.60423      3.05754        -0.006142     -0.013490      0.014380
      1.96502     18.24264      5.79551         0.006022      0.002408     -0.015947
      1.97188      4.60976      1.67416         0.007792     -0.013627     -0.020822
      0.00974      6.58414      4.40411         0.000024      0.007285     -0.007597
      0.00559     16.26680      3.06317        -0.017169      0.011984      0.003459
      1.94421      6.58924      5.79561         0.000895     -0.012510      0.001558
      1.93779     16.26469      1.67031        -0.005730      0.022216      0.000356
      0.00000     14.32804      4.41792         0.001998     -0.015019      0.039369
      0.00000      8.52765      3.05075         0.005401      0.008502     -0.035122
      1.93346     14.32804      5.78509        -0.000263     -0.043459     -0.051203
      1.93346      8.52765      1.68358         0.002291      0.031121      0.040761
      0.00000     10.46111      9.88659         0.002788     -0.015848      0.033276
      0.00000     12.39458      8.51942         0.001808      0.014605     -0.030910
      1.93346     10.46111     11.25376         0.001233     -0.015815     -0.028977
      1.93346     12.39458      7.15225         0.001522      0.014946      0.032846
      0.02989     18.24521      9.87920         0.008942     -0.001323     -0.004527
      0.04213      4.60454      8.52728        -0.012669      0.004451      0.015306
      1.96606     18.24321     11.26309        -0.012062      0.001819      0.006265
      1.97389      4.60896      7.13768         0.001371     -0.003823      0.002193
      0.00468      6.58430      9.87217        -0.002793      0.009071     -0.010006
      0.00388     16.26926      8.53110        -0.009535     -0.021017      0.011398
      1.93744      6.58633     11.26592         0.001784     -0.006334      0.005482
      1.93788     16.26389      7.13999        -0.007447      0.028600      0.003711
      0.00000     14.32804      9.88659        -0.001535     -0.009172      0.033121
      0.00000      8.52765      8.51942         0.001551      0.003263     -0.029525
      1.93346     14.32804     11.25376         0.002704     -0.024633     -0.035500
      1.93346      8.52765      7.15225         0.007297      0.032171      0.035894
      0.00000     10.46111     15.35526         0.001033     -0.012927      0.039631
      0.00000     12.39458     13.98809         0.001667      0.017153     -0.033801
      1.93346     10.46111      0.31642         0.002775     -0.005771     -0.039244
      1.93346     12.39458     12.62092         0.001337      0.012547      0.039107
      0.02963     18.24526     15.34397         0.002940     -0.007780     -0.003089
      0.03651      4.60933     13.99734         0.007209     -0.001770      0.021327
      1.96374     18.24512      0.32683        -0.007160     -0.002461     -0.000191
      1.97080      4.60680     12.61112        -0.002044      0.000550     -0.021987
      0.00476      6.58766     15.34431         0.000947     -0.003842     -0.004420
      0.00412     16.26610     13.99998        -0.004494      0.005343      0.014890
      1.93940      6.58853      0.32935        -0.000301     -0.006517      0.003436
      1.93903     16.26660     12.60957        -0.011519     -0.006323     -0.013959
      0.00000     14.32804     15.35526        -0.000268     -0.030560      0.047936
      0.00000      8.52765     13.98809         0.000939      0.020024     -0.033029
      1.93346     14.32804      0.31642         0.000317     -0.030708     -0.060858
      1.93346      8.52765     12.62092         0.002927      0.006012      0.043354
      3.86693     10.46111      4.41792         0.001428     -0.004198      0.034339
      3.86693     12.39458      3.05075         0.000960      0.013731     -0.034359
      5.80039     10.46111      5.78509         0.001691     -0.012907     -0.037668
      5.80039     12.39458      1.68358         0.001511      0.016481      0.032711
      3.89622     18.24848      4.40351         0.012236     -0.010368      0.005207
      3.90334      4.60253      3.06307         0.004477      0.001568      0.010524
      5.83111     18.24669      5.79198        -0.004454      0.016255      0.005503
      5.83555      4.60475      1.67370        -0.004390     -0.010284     -0.020475
      3.87790      6.58452      4.40269         0.003486      0.016456      0.006990
      3.87098     16.26573      3.06322        -0.005715      0.019308     -0.007608
      5.81030      6.58723      5.79778         0.000927     -0.006985     -0.000061
      5.80503     16.26584      1.67124        -0.010247      0.008272     -0.001267
      3.86693     14.32804      4.41792         0.000939     -0.020257      0.042659
      3.86693      8.52765      3.05075         0.009337      0.016218     -0.038373
      5.80039     14.32804      5.78509         0.001391     -0.033692     -0.052383
      5.80039      8.52765      1.68358         0.000362      0.026680      0.041138
      3.86693     10.46111      9.88659         0.002716     -0.016691      0.033765
      3.86693     12.39458      8.51942         0.000960      0.014386     -0.030786
      5.80039     10.46111     11.25376         0.001366     -0.016122     -0.029432
      5.80039     12.39458      7.15225         0.001202      0.016151      0.035126
      3.89742     18.24635      9.87487         0.004544     -0.011912     -0.004454
      3.90634      4.60174      8.52630        -0.002759      0.007800      0.018946
      5.82970     18.24609     11.26324        -0.006269     -0.010330      0.010583
      5.84178      4.60632      7.14077         0.000809     -0.006634     -0.017719
      3.87008      6.58333      9.87068         0.003057      0.003369     -0.005663
      3.87219     16.26798      8.53075        -0.007043     -0.018256      0.011039
      5.80357      6.58649     11.26412         0.004361      0.002053      0.010542
      5.80463     16.26709      7.13685        -0.003190      0.015631      0.012438
      3.86693     14.32804      9.88659         0.003680     -0.016704      0.034737
      3.86693      8.52765      8.51942         0.000251      0.002348     -0.030984
      5.80039     14.32804     11.25376        -0.000557     -0.017527     -0.032901
      5.80039      8.52765      7.15225         0.006976      0.027020      0.035772
      3.86693     10.46111     15.35526         0.001255     -0.013537      0.041419
      3.86693     12.39458     13.98809         0.001623      0.017072     -0.035166
      5.80039     10.46111      0.31642         0.003195     -0.007233     -0.041105
      5.80039     12.39458     12.62092         0.001815      0.014194      0.040753
      3.89748     18.24675     15.34683         0.005473     -0.008858     -0.016574
      3.90491      4.60812     13.99606        -0.004070      0.001251      0.022301
      5.83182     18.24624      0.32874         0.000873      0.002939      0.005524
      5.83817      4.60821     12.60966        -0.001504     -0.005405     -0.026041
      3.87273      6.58781     15.34291         0.005029     -0.015355     -0.004767
      3.87122     16.26613     14.00188        -0.001655      0.018572      0.014276
      5.80470      6.58604      0.33205         0.003005      0.005066     -0.005946
      5.80361     16.26832     12.60913        -0.002823     -0.014484     -0.013217
      3.86693     14.32804     15.35526         0.001752     -0.034880      0.055159
      3.86693      8.52765     13.98809         0.004685      0.024739     -0.039492
      5.80039     14.32804      0.31642         0.002158     -0.021670     -0.054689
      5.80039      8.52765     12.62092         0.001539      0.003571      0.038046
      7.49380     24.89816      8.57244         0.007895      0.042527      0.040132
      0.12140      3.29386      4.12772         0.013984      0.012770     -0.028295
      2.05909      3.30715      0.59471        -0.008847     -0.002772      0.022682
      0.12126      3.30159      9.60682         0.021801      0.013325     -0.026337
      2.05233      3.30876      6.05521        -0.013642     -0.008345      0.014337
      0.11723      3.30774     15.07756         0.004071      0.002089     -0.015974
      2.05357      3.30391     11.53250         0.001315     -0.001283      0.010839
      3.98244      3.30049      4.14240         0.010789      0.007848     -0.008777
      5.91594      3.30487      0.59102         0.015402      0.006145      0.030651
      3.98251      3.29832      9.60479         0.024740      0.012751     -0.018914
      5.92339      3.30810      6.05618        -0.012097     -0.000288      0.011621
      3.98698      3.30410     15.07388        -0.005358      0.005321     -0.009818
      5.92184      3.30526     11.53047         0.005797      0.000968      0.015857
      0.11260     19.55341      3.33031        -0.010074     -0.010275      0.006518
      2.05147     19.54446      6.87486        -0.022895      0.011939      0.004956
      0.10924     19.55347      8.80708         0.000512      0.003718     -0.006118
      2.04641     19.54696     12.34034        -0.014135      0.004837      0.011542
      0.10787     19.54418     14.26078        -0.008214      0.002575     -0.005374
      2.04305     19.54630      1.40742        -0.021823      0.007923      0.002829
      3.97350     19.55119      3.32473        -0.014344     -0.010936     -0.006128
      5.91137     19.55011      6.87171        -0.027016     -0.005428      0.005052
      3.97703     19.54896      8.79710        -0.004148      0.000750     -0.013151
      5.90929     19.55200     12.33889        -0.013388      0.001776      0.008976
      3.97761     19.54741     14.26520        -0.014593     -0.001744     -0.003935
      5.91359     19.54693      1.41076        -0.029258     -0.003288     -0.003010
      7.09431      3.20999      4.77200        -0.014188      0.016826      0.035149
      1.29669      3.22466     -0.04863        -0.011269      0.004698     -0.029182
      7.09894      3.22887     10.25965        -0.021413      0.003507      0.009839
      1.29023      3.22752      5.40962         0.011052      0.006568     -0.010426
      7.09153      3.23221     15.72648        -0.003392     -0.001832      0.011767
      1.29721      3.22607     10.87984        -0.004484      0.006433      0.002126
      3.22681      3.22615      4.79816        -0.003017      0.010918     -0.016689
      5.15833      3.22830     -0.06020        -0.009022      0.006123     -0.010640
      3.22675      3.22512     10.25827        -0.009017      0.005255      0.005020
      5.16314      3.23108      5.40750        -0.002543      0.004727      0.001613
      3.22962      3.22713     15.72574        -0.001893      0.009396     -0.002465
      5.16312      3.22177     10.88207        -0.006676      0.014099     -0.005089
      7.08495     19.62919      2.68278         0.008615     -0.004249     -0.008775
      1.29055     19.63019      7.51986        -0.001480     -0.002464      0.008021
      7.08538     19.62825      8.15676        -0.000782     -0.003669     -0.014794
      1.28514     19.62546     12.98772         0.014519     -0.007108     -0.003268
      7.08296     19.61618     13.60908         0.010252      0.005124      0.007229
      1.28192     19.62615      2.05581         0.022550     -0.011277     -0.009729
      3.21491     19.62418      2.67164         0.020986     -0.006537      0.019507
      5.14953     19.62337      7.51968         0.029640     -0.000321     -0.003636
      3.22018     19.62204      8.14275         0.010158     -0.001031      0.016445
      5.15048     19.62741     12.99013         0.016489     -0.004484     -0.008325
      3.21769     19.62258     13.61530         0.014752     -0.005046      0.006054
      5.15145     19.62583      2.05831         0.021440     -0.010474     -0.014820
      6.97604     26.96959     10.41615         0.006915      0.031794     -0.012947
      5.39584     26.28937     10.89885         0.006563     -0.003513     -0.005069
      6.82638     26.05405     11.93875        -0.001357      0.007453     -0.005601
      6.65945     23.60982     11.85460        -0.001199     -0.011249     -0.015198
      5.22040     23.63178     10.80068         0.011731     -0.002882     -0.007353
      6.70484     22.78666     10.27362         0.000841     -0.030674     -0.015804
      6.60711     27.12498      7.08893        -0.015764     -0.010771     -0.003254
      6.14388     26.34946      5.55177        -0.008623      0.006305      0.005783
      4.95452     26.47722      6.87644         0.031877     -0.024055      0.003264
      4.77012     23.82778      6.76412         0.033906      0.016823      0.006178
      5.97187     23.90323      5.44678        -0.008858     -0.005102      0.006538
      6.31650     22.94165      6.90719        -0.019239      0.019477     -0.003786
      0.62992     26.11261      8.53293        -0.007368     -0.005651     -0.003423
      0.45675     23.58518      8.43632        -0.002331     -0.023525     -0.005557
      6.84320     24.88423     10.17969         0.027362     -0.014086     -0.026183
      6.50513     25.02439      7.15545        -0.005553     -0.021003      0.011950
      6.48895     26.10339     10.88589        -0.020737     -0.069134      0.012112
      6.32862     23.67534     10.80013        -0.017859      0.067364      0.026323
      6.02635     26.29843      6.65127        -0.016712      0.047131     -0.011968
      5.85737     23.87582      6.54743        -0.005124     -0.033232     -0.009705
 -----------------------------------------------------------------------------------
    total drift:                               -0.012229      0.151698      0.078016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8072133233 eV

  energy  without entropy=     -902.8958707973  energy(sigma->0) =     -902.83676581
 
 d Force = 0.3412852E-03[ 0.183E-04, 0.664E-03]  d Energy = 0.3279382E-03 0.133E-04
 d Force =-0.1606658E+01[-0.160E+01,-0.161E+01]  d Ewald  =-0.1606659E+01 0.657E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  165(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4794480E-03  (-0.4820911E-01)
 number of electron     595.9999730 magnetization 
 augmentation part       -4.7283188 magnetization 

  free energy =  -0.902807692786E+03  energy without entropy=  -0.902895790672E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  165(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.7208731E-03  (-0.9468172E-03)
 number of electron     595.9999730 magnetization 
 augmentation part       -4.7278468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0334
  1.0334

  free energy =  -0.902808413659E+03  energy without entropy=  -0.902898542418E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  165(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2181865E-04  (-0.5340496E-04)
 number of electron     595.9999730 magnetization 
 augmentation part       -4.7305178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9459
  1.3794  0.5123

  free energy =  -0.902808435477E+03  energy without entropy=  -0.902893280183E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  165(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.7828668E-04  (-0.3105155E-04)
 number of electron     595.9999730 magnetization 
 augmentation part       -4.7267621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1929
  2.2587  0.9954  0.3245

  free energy =  -0.902808357191E+03  energy without entropy=  -0.902899190875E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  165(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.3738120E-04  (-0.1350534E-04)
 number of electron     595.9999730 magnetization 
 augmentation part       -4.7275152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1840
  2.3478  1.0315  1.0315  0.3254

  free energy =  -0.902808319810E+03  energy without entropy=  -0.902896918151E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  165(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.4591435E-05  (-0.4005256E-05)
 number of electron     595.9999730 magnetization 
 augmentation part       -4.7275152 magnetization 

  free energy =  -0.902808324401E+03  energy without entropy=  -0.902896854771E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6383       2 -87.6383       3 -87.6365       4 -87.6376       5 -88.0178
       6 -88.0202       7 -88.0182       8 -88.0167       9 -87.6266      10 -87.6240
      11 -87.6232      12 -87.6220      13 -87.6479      14 -87.6491      15 -87.6460
      16 -87.6465      17 -87.6387      18 -87.6386      19 -87.6381      20 -87.6371
      21 -88.0148      22 -88.0206      23 -88.0141      24 -88.0194      25 -87.6235
      26 -87.6251      27 -87.6223      28 -87.6227      29 -87.6485      30 -87.6476
      31 -87.6471      32 -87.6462      33 -87.6367      34 -87.6364      35 -87.6371
      36 -87.6373      37 -88.0171      38 -88.0140      39 -88.0183      40 -88.0159
      41 -87.6237      42 -87.6223      43 -87.6234      44 -87.6224      45 -87.6451
      46 -87.6474      47 -87.6454      48 -87.6489      49 -87.6382      50 -87.6385
      51 -87.6375      52 -87.6379      53 -88.0174      54 -88.0191      55 -88.0194
      56 -88.0199      57 -87.6237      58 -87.6225      59 -87.6225      60 -87.6214
      61 -87.6479      62 -87.6475      63 -87.6470      64 -87.6460      65 -87.6387
      66 -87.6381      67 -87.6379      68 -87.6385      69 -88.0151      70 -88.0201
      71 -88.0176      72 -88.0176      73 -87.6245      74 -87.6233      75 -87.6223
      76 -87.6253      77 -87.6470      78 -87.6475      79 -87.6471      80 -87.6459
      81 -87.6372      82 -87.6372      83 -87.6375      84 -87.6374      85 -88.0179
      86 -88.0171      87 -88.0188      88 -88.0181      89 -87.6244      90 -87.6228
      91 -87.6245      92 -87.6238      93 -87.6454      94 -87.6473      95 -87.6453
      96 -87.6481      97 -86.2524      98 -74.8200      99 -74.8187     100 -74.8190
     101 -74.8248     102 -74.8020     103 -74.8159     104 -74.8089     105 -74.8113
     106 -74.8124     107 -74.8079     108 -74.8126     109 -74.8253     110 -74.8137
     111 -74.8271     112 -74.8107     113 -74.8099     114 -74.8070     115 -74.8146
     116 -74.8092     117 -74.8151     118 -74.8055     119 -74.8207     120 -74.8101
     121 -74.8110     122 -38.2191     123 -38.2117     124 -38.2030     125 -38.2082
     126 -38.1885     127 -38.2056     128 -38.1766     129 -38.1945     130 -38.2032
     131 -38.1943     132 -38.1966     133 -38.2191     134 -38.1952     135 -38.2286
     136 -38.2168     137 -38.1984     138 -38.1881     139 -38.1919     140 -38.1789
     141 -38.2027     142 -38.1829     143 -38.2026     144 -38.1919     145 -38.1897
     146 -35.0111     147 -34.7208     148 -34.7979     149 -34.7890     150 -34.7043
     151 -34.9920     152 -35.0083     153 -34.7870     154 -34.7052     155 -34.6994
     156 -34.7850     157 -34.9940     158 -33.4991     159 -33.5237     160 -66.0610
     161 -66.0592     162 -52.1436     163 -52.1324     164 -52.1336     165 -52.1288
 
 
 
 E-fermi :   2.2631     XC(G=0):  -6.8021     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4942      2.00000
      2     -19.4918      2.00000
      3     -19.4661      2.00000
      4     -19.4629      2.00000
      5     -19.4620      2.00000
      6     -19.4608      2.00000
      7     -19.0138      2.00000
      8     -19.0124      2.00000
      9     -19.0083      2.00000
     10     -19.0073      2.00000
     11     -19.0069      2.00000
     12     -19.0062      2.00000
     13     -19.0052      2.00000
     14     -19.0035      2.00000
     15     -19.0013      2.00000
     16     -18.9998      2.00000
     17     -18.9984      2.00000
     18     -18.9981      2.00000
     19     -18.5983      2.00000
     20     -18.5979      2.00000
     21     -18.5932      2.00000
     22     -18.5897      2.00000
     23     -18.5547      2.00000
     24     -18.5521      2.00000
     25     -15.4745      2.00000
     26     -15.2291      2.00000
     27     -10.5625      2.00000
     28     -10.4979      2.00000
     29     -10.2332      2.00000
     30      -9.8999      2.00000
     31      -9.7635      2.00000
     32      -9.7634      2.00000
     33      -9.4501      2.00000
     34      -9.4500      2.00000
     35      -9.4356      2.00000
     36      -9.0312      2.00000
     37      -9.0299      2.00000
     38      -8.9201      2.00000
     39      -8.7685      2.00000
     40      -8.6113      2.00000
     41      -8.6102      2.00000
     42      -8.3933      2.00000
     43      -8.3928      2.00000
     44      -8.3475      2.00000
     45      -8.2787      2.00000
     46      -8.2774      2.00000
     47      -8.2567      2.00000
     48      -8.2550      2.00000
     49      -8.1309      2.00000
     50      -8.1177      2.00000
     51      -8.1164      2.00000
     52      -8.1144      2.00000
     53      -8.1140      2.00000
     54      -8.1042      2.00000
     55      -8.1034      2.00000
     56      -8.0372      2.00000
     57      -8.0330      2.00000
     58      -8.0185      2.00000
     59      -8.0172      2.00000
     60      -8.0162      2.00000
     61      -8.0159      2.00000
     62      -8.0134      2.00000
     63      -8.0128      2.00000
     64      -7.8070      2.00000
     65      -7.8057      2.00000
     66      -7.8045      2.00000
     67      -7.8036      2.00000
     68      -7.7817      2.00000
     69      -7.7773      2.00000
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    267      -0.3762      2.00000
    268      -0.3758      2.00000
    269      -0.2522      2.00000
    270      -0.2520      2.00000
    271      -0.2512      2.00000
    272      -0.2503      2.00000
    273      -0.1542      2.00000
    274      -0.1538      2.00000
    275      -0.0905      2.00000
    276      -0.0900      2.00000
    277      -0.0606      2.00000
    278      -0.0604      2.00000
    279       0.0269      2.00000
    280       0.0285      2.00000
    281       0.0290      2.00000
    282       0.0299      2.00000
    283       0.1065      2.00000
    284       0.1077      2.00000
    285       0.1092      2.00000
    286       0.1109      2.00000
    287       0.4337      2.00000
    288       0.4344      2.00000
    289       0.4349      2.00000
    290       0.4357      2.00000
    291       0.6060      2.00000
    292       0.6064      2.00000
    293       0.6073      2.00000
    294       0.6082      2.00000
    295       0.6537      2.00000
    296       0.6545      2.00000
    297       1.4892      2.00000
    298       2.1040      1.97783
    299       2.5054     -0.07086
    300       2.5065     -0.07090
    301       2.7701     -0.00198
    302       2.7702     -0.00197
    303       3.0215     -0.00000
    304       3.0231     -0.00000
    305       3.3198     -0.00000
    306       3.3205     -0.00000
    307       3.3278     -0.00000
    308       3.3286     -0.00000
    309       3.3287     -0.00000
    310       3.3292     -0.00000
    311       3.4272     -0.00000
    312       3.4277     -0.00000
    313       3.4279     -0.00000
    314       3.4285     -0.00000
    315       3.6498     -0.00000
    316       3.6502     -0.00000
    317       3.6702     -0.00000
    318       3.6709     -0.00000
    319       3.6713     -0.00000
    320       3.6728     -0.00000
    321       3.6999     -0.00000
    322       3.7016     -0.00000
    323       3.7040     -0.00000
    324       3.7061     -0.00000
    325       3.7840     -0.00000
    326       3.7850     -0.00000
    327       3.7868     -0.00000
    328       3.7870     -0.00000
    329       4.0719     -0.00000
    330       4.0730     -0.00000
    331       4.0749     -0.00000
    332       4.0755     -0.00000
    333       4.1182     -0.00000
    334       4.1206     -0.00000
    335       4.2157     -0.00000
    336       4.2164     -0.00000
    337       4.2292     -0.00000
    338       4.2296     -0.00000
    339       4.4032     -0.00000
    340       4.4048     -0.00000
    341       4.4056     -0.00000
    342       4.4081     -0.00000
    343       4.5010     -0.00000
    344       4.5019     -0.00000
    345       4.5024     -0.00000
    346       4.5030     -0.00000
    347       4.5042     -0.00000
    348       4.5048     -0.00000
    349       4.5545     -0.00000
    350       4.5549     -0.00000
    351       4.5558     -0.00000
    352       4.5568     -0.00000
    353       4.5959     -0.00000
    354       4.5975     -0.00000
    355       4.8327     -0.00000
    356       4.8339     -0.00000
    357       4.8341     -0.00000
    358       4.8344     -0.00000
    359       4.9625     -0.00000
    360       4.9631     -0.00000
    361       5.0032     -0.00000
    362       5.0034     -0.00000
    363       5.0037     -0.00000
    364       5.0040     -0.00000
    365       5.0084     -0.00000
    366       5.0094     -0.00000
    367       5.1357     -0.00000
    368       5.1359     -0.00000
    369       5.1372     -0.00000
    370       5.1378     -0.00000
    371       5.1566     -0.00000
    372       5.1582     -0.00000
    373       5.3223     -0.00000
    374       5.3232     -0.00000
    375       5.3674     -0.00000
    376       5.3685     -0.00000
    377       5.3691     -0.00000
    378       5.3699     -0.00000
    379       5.4234     -0.00000
    380       5.4241     -0.00000
    381       5.4253     -0.00000
    382       5.4262     -0.00000
    383       5.6587     -0.00000
    384       5.6594     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.861  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.933   0.000   0.000
 -0.000  -0.000   0.000   4.255   0.000   0.000   7.933   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.933   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.933   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23696.80111-33631.82928 23880.70493    44.94482   -44.52304    95.88224
  Hartree 30535.88224-24473.19231 29676.37345    29.58530   -43.98121    70.19025
  E(xc)   -2173.57733 -2176.96344 -2170.78065     0.06083     0.03293     0.06027
  Local  -61652.83892 50598.22493-60898.98921   -72.24280    89.79528  -164.37968
  n-local  2966.09991  2971.59075  2980.87743     0.31743     0.08781     0.47347
  augment  -398.50232  -385.43572  -397.43583    -0.08843    -0.05153    -0.06094
  Kinetic  6757.90069  6813.14890  6615.88119    -2.31864    -1.32621    -2.16857
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.8836077    -22.1051601    -51.0176635      0.2584995      0.0340286     -0.0029522
  in kB       -2.6097705     -9.8051058    -22.6297202      0.1146617      0.0150940     -0.0013095
  external PRESSURE =     -11.6815322 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.493E-02 0.277E+02 0.170E+01   -.447E-02 -.276E+02 -.172E+01   0.180E-02 -.507E-01 0.607E-01   -.121E-05 0.592E-04 -.286E-04
   -.911E-03 -.160E+02 0.175E+01   0.840E-04 0.159E+02 -.172E+01   0.219E-02 0.596E-01 -.628E-01   -.301E-04 -.310E-04 0.897E-05
   0.311E-02 0.276E+02 0.157E+01   -.402E-02 -.276E+02 -.153E+01   0.225E-02 -.524E-01 -.730E-01   -.779E-05 -.124E-04 0.312E-05
   0.115E-02 -.164E+02 0.882E+00   -.207E-02 0.163E+02 -.915E+00   0.191E-02 0.609E-01 0.664E-01   -.239E-04 -.712E-04 -.370E-05
   0.145E+01 -.148E+03 -.358E+02   -.147E+01 0.147E+03 0.371E+02   0.177E-01 0.138E+01 -.133E+01   -.453E-03 -.106E-02 0.113E-03
   0.262E+01 0.163E+03 0.587E+02   -.259E+01 -.162E+03 -.601E+02   -.305E-01 -.136E+01 0.136E+01   -.661E-03 0.153E-02 0.659E-04
   0.246E+01 -.142E+03 0.653E+02   -.244E+01 0.140E+03 -.666E+02   -.480E-02 0.139E+01 0.132E+01   -.588E-03 -.546E-03 -.117E-03
   0.280E+01 0.167E+03 -.471E+02   -.280E+01 -.165E+03 0.484E+02   0.500E-02 -.139E+01 -.135E+01   -.405E-03 0.214E-02 0.510E-03
   0.192E+00 0.109E+03 0.656E+01   -.175E+00 -.109E+03 -.706E+01   -.141E-01 0.307E+00 0.487E+00   -.216E-03 -.201E-04 0.111E-03
   0.143E+00 -.100E+03 0.392E+01   -.118E+00 0.101E+03 -.341E+01   -.412E-01 -.294E+00 -.517E+00   -.345E-03 0.267E-03 0.241E-03
   0.219E+00 0.106E+03 0.180E+01   -.197E+00 -.107E+03 -.128E+01   -.225E-01 0.309E+00 -.523E+00   -.184E-03 0.553E-03 0.215E-03
   0.202E+00 -.103E+03 0.508E+01   -.183E+00 0.103E+03 -.561E+01   -.274E-01 -.274E+00 0.539E+00   0.582E-05 -.119E-03 -.106E-03
   0.138E-02 -.586E+02 0.352E+01   -.874E-02 0.585E+02 -.348E+01   0.867E-02 0.746E-01 -.149E-02   -.134E-03 -.142E-03 0.925E-04
   0.734E-01 0.716E+02 0.200E+01   -.761E-01 -.715E+02 -.206E+01   0.751E-02 -.959E-01 0.284E-01   -.887E-04 0.933E-04 -.125E-04
   0.162E-01 -.569E+02 0.353E+01   -.245E-01 0.568E+02 -.356E+01   0.823E-02 0.350E-01 -.286E-01   -.832E-04 -.764E-04 0.137E-03
   0.387E-01 0.720E+02 0.941E+00   -.523E-01 -.719E+02 -.904E+00   0.158E-01 -.548E-01 0.476E-02   -.139E-04 0.724E-04 -.885E-04
   -.380E-02 0.276E+02 -.822E+00   0.301E-02 -.276E+02 0.793E+00   0.352E-02 -.607E-01 0.633E-01   -.197E-04 0.221E-04 0.434E-04
   -.423E-02 -.141E+02 0.169E+00   0.487E-02 0.140E+02 -.138E+00   0.107E-02 0.586E-01 -.611E-01   0.187E-04 0.994E-04 0.421E-04
   -.740E-02 0.277E+02 -.141E+01   0.508E-02 -.277E+02 0.144E+01   0.342E-02 -.633E-01 -.629E-01   0.111E-04 0.579E-04 0.339E-04
   -.824E-03 -.143E+02 0.114E+01   0.927E-03 0.142E+02 -.117E+01   0.125E-02 0.594E-01 0.714E-01   -.272E-04 0.226E-04 -.239E-04
   0.352E+00 -.131E+03 -.575E+02   -.356E+00 0.129E+03 0.588E+02   0.104E-01 0.136E+01 -.132E+01   -.272E-03 -.142E-03 -.571E-03
   0.193E+01 0.150E+03 0.517E+02   -.194E+01 -.148E+03 -.530E+02   0.320E-02 -.140E+01 0.134E+01   0.737E-04 0.698E-03 -.346E-04
   0.156E+01 -.139E+03 0.386E+02   -.156E+01 0.138E+03 -.399E+02   -.167E-01 0.138E+01 0.132E+01   -.933E-04 -.406E-03 -.894E-05
   0.230E+01 0.152E+03 -.468E+02   -.227E+01 -.150E+03 0.481E+02   -.359E-01 -.141E+01 -.134E+01   -.221E-03 0.996E-03 0.749E-03
   0.251E+00 0.105E+03 0.492E-01   -.217E+00 -.105E+03 -.555E+00   -.373E-01 0.316E+00 0.503E+00   -.127E-03 0.921E-04 -.181E-04
   -.782E-01 -.889E+02 -.132E+01   0.107E+00 0.892E+02 0.185E+01   -.366E-01 -.319E+00 -.520E+00   0.485E-04 -.539E-03 -.503E-04
   0.155E+00 0.106E+03 -.580E+01   -.137E+00 -.107E+03 0.632E+01   -.181E-01 0.334E+00 -.521E+00   -.351E-04 0.155E-04 0.352E-03
   0.171E+00 -.907E+02 0.621E+01   -.146E+00 0.910E+02 -.675E+01   -.332E-01 -.270E+00 0.545E+00   -.306E-03 -.523E-03 -.146E-04
   -.344E-01 -.553E+02 -.166E+01   0.233E-01 0.552E+02 0.171E+01   0.900E-02 0.835E-01 -.919E-02   -.232E-04 0.636E-04 -.796E-04
   0.921E-04 0.690E+02 0.104E+00   -.178E-01 -.690E+02 -.155E+00   0.190E-01 -.858E-01 0.212E-01   -.527E-04 -.766E-04 -.129E-05
   0.838E-02 -.564E+02 -.284E+01   -.122E-01 0.563E+02 0.281E+01   0.655E-02 0.577E-01 -.788E-02   -.838E-04 -.310E-05 0.132E-04
   0.836E-01 0.693E+02 0.110E+01   -.781E-01 -.692E+02 -.106E+01   0.200E-02 -.644E-01 -.204E-02   0.196E-04 -.815E-04 -.115E-03
   0.108E-02 0.279E+02 -.959E+00   -.394E-02 -.278E+02 0.922E+00   0.383E-02 -.574E-01 0.769E-01   -.709E-05 -.209E-04 -.129E-04
   -.312E-02 -.157E+02 -.184E+01   0.200E-02 0.157E+02 0.188E+01   0.263E-02 0.607E-01 -.726E-01   -.982E-05 0.173E-04 -.128E-04
   0.268E-02 0.279E+02 -.526E-01   -.267E-02 -.278E+02 0.869E-01   0.264E-02 -.476E-01 -.732E-01   -.143E-04 0.264E-04 -.661E-04
   -.577E-02 -.151E+02 -.211E+01   0.426E-02 0.151E+02 0.207E+01   0.268E-02 0.571E-01 0.721E-01   -.189E-04 0.517E-05 0.307E-04
   0.204E+01 -.160E+03 -.605E+02   -.204E+01 0.158E+03 0.618E+02   0.597E-02 0.141E+01 -.130E+01   -.113E-03 -.137E-02 0.214E-03
   0.223E+01 0.163E+03 0.435E+02   -.222E+01 -.162E+03 -.448E+02   -.107E-01 -.136E+01 0.130E+01   0.266E-04 0.934E-03 0.101E-04
   0.252E+01 -.162E+03 0.506E+02   -.251E+01 0.161E+03 -.519E+02   -.225E-01 0.141E+01 0.133E+01   -.128E-03 -.159E-02 0.868E-04
   0.247E+01 0.159E+03 -.604E+02   -.245E+01 -.158E+03 0.617E+02   -.182E-01 -.141E+01 -.133E+01   0.404E-04 0.707E-03 -.144E-03
   0.253E+00 0.112E+03 -.257E+00   -.221E+00 -.112E+03 -.277E+00   -.286E-01 0.317E+00 0.529E+00   -.152E-03 0.127E-03 0.752E-04
   0.647E-01 -.992E+02 -.873E+01   -.459E-01 0.996E+02 0.928E+01   -.257E-01 -.301E+00 -.534E+00   -.898E-04 -.870E-03 -.150E-03
   0.273E+00 0.112E+03 -.211E+01   -.250E+00 -.113E+03 0.264E+01   -.240E-01 0.296E+00 -.528E+00   -.321E-03 0.386E-03 -.166E-03
   0.847E-01 -.958E+02 -.538E+01   -.608E-01 0.961E+02 0.484E+01   -.297E-01 -.314E+00 0.538E+00   -.324E-03 -.745E-03 -.288E-03
   0.120E-01 -.609E+02 -.225E+01   -.202E-01 0.608E+02 0.228E+01   0.802E-02 0.521E-01 0.214E-01   -.365E-04 -.896E-04 -.699E-04
   0.237E-01 0.715E+02 -.193E+01   -.319E-01 -.714E+02 0.190E+01   0.866E-02 -.759E-01 0.153E-02   -.123E-03 -.820E-04 0.135E-04
   0.228E-01 -.614E+02 -.816E-01   -.296E-01 0.614E+02 0.565E-01   0.713E-02 0.430E-01 -.349E-01   -.365E-04 -.212E-03 -.142E-03
   0.117E-01 0.707E+02 -.239E+01   -.193E-01 -.706E+02 0.243E+01   0.106E-01 -.936E-01 -.112E-02   0.243E-04 -.694E-04 0.724E-04
   -.214E-02 0.277E+02 0.169E+01   0.508E-03 -.276E+02 -.172E+01   0.294E-02 -.493E-01 0.619E-01   -.882E-05 -.144E-04 0.422E-06
   0.146E-02 -.160E+02 0.175E+01   -.223E-02 0.159E+02 -.172E+01   0.155E-02 0.599E-01 -.628E-01   0.126E-04 -.483E-04 -.320E-04
   -.642E-03 0.276E+02 0.157E+01   -.405E-03 -.276E+02 -.153E+01   0.266E-02 -.517E-01 -.712E-01   0.389E-05 -.265E-05 -.190E-04
   -.593E-03 -.163E+02 0.884E+00   0.574E-03 0.163E+02 -.917E+00   0.155E-02 0.587E-01 0.667E-01   0.126E-04 0.194E-04 0.202E-05
   0.346E+01 -.149E+03 -.362E+02   -.346E+01 0.148E+03 0.375E+02   0.130E-01 0.140E+01 -.132E+01   0.305E-03 -.222E-03 -.426E-03
   0.272E+01 0.164E+03 0.592E+02   -.271E+01 -.163E+03 -.606E+02   -.668E-02 -.140E+01 0.135E+01   0.843E-03 0.385E-03 0.316E-03
   0.308E+01 -.139E+03 0.660E+02   -.306E+01 0.137E+03 -.673E+02   -.252E-01 0.141E+01 0.136E+01   0.341E-03 0.370E-03 0.264E-03
   0.260E+01 0.167E+03 -.474E+02   -.260E+01 -.166E+03 0.487E+02   -.440E-02 -.140E+01 -.133E+01   0.207E-03 0.131E-02 0.294E-03
   0.175E+00 0.109E+03 0.656E+01   -.165E+00 -.109E+03 -.707E+01   -.814E-02 0.326E+00 0.524E+00   0.157E-03 0.684E-03 0.593E-04
   0.332E+00 -.100E+03 0.390E+01   -.310E+00 0.101E+03 -.337E+01   -.306E-01 -.297E+00 -.532E+00   0.259E-03 0.108E-03 -.151E-03
   0.255E+00 0.106E+03 0.178E+01   -.230E+00 -.107E+03 -.125E+01   -.233E-01 0.319E+00 -.528E+00   0.160E-03 0.773E-04 0.133E-03
   0.245E+00 -.103E+03 0.512E+01   -.228E+00 0.103E+03 -.565E+01   -.238E-01 -.297E+00 0.541E+00   -.105E-03 -.160E-03 0.432E-04
   0.537E-01 -.586E+02 0.349E+01   -.590E-01 0.585E+02 -.346E+01   0.612E-02 0.663E-01 0.553E-02   0.363E-04 -.279E-03 0.124E-03
   0.833E-01 0.715E+02 0.203E+01   -.769E-01 -.714E+02 -.209E+01   0.294E-02 -.710E-01 0.156E-01   0.280E-04 -.296E-04 0.967E-04
   0.346E-01 -.568E+02 0.349E+01   -.414E-01 0.567E+02 -.352E+01   0.782E-02 0.432E-01 -.176E-01   0.107E-03 -.773E-04 -.725E-04
   -.370E-02 0.720E+02 0.994E+00   -.140E-01 -.719E+02 -.946E+00   0.179E-01 -.587E-01 -.660E-02   0.318E-04 -.769E-04 -.386E-04
   0.517E-02 0.276E+02 -.824E+00   -.475E-02 -.276E+02 0.795E+00   0.210E-02 -.628E-01 0.636E-01   0.194E-04 0.528E-05 0.260E-04
   0.491E-02 -.141E+02 0.168E+00   -.668E-02 0.140E+02 -.135E+00   0.263E-02 0.544E-01 -.625E-01   -.249E-04 0.110E-04 0.385E-04
   0.397E-02 0.277E+02 -.141E+01   -.653E-02 -.277E+02 0.144E+01   0.387E-02 -.585E-01 -.652E-01   -.599E-05 -.333E-04 0.468E-04
   0.129E-02 -.143E+02 0.114E+01   -.279E-02 0.142E+02 -.117E+01   0.247E-02 0.642E-01 0.682E-01   0.219E-04 -.208E-04 -.759E-05
   0.461E+01 -.134E+03 -.580E+02   -.461E+01 0.132E+03 0.593E+02   0.380E-02 0.138E+01 -.131E+01   0.239E-03 -.301E-03 -.933E-04
   0.287E+01 0.150E+03 0.515E+02   -.288E+01 -.149E+03 -.528E+02   0.927E-02 -.138E+01 0.135E+01   0.310E-03 0.272E-04 0.234E-03
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 -----------------------------------------------------------------------------------------------
   0.466E+03 0.100E+00 -.168E+01   -.369E-12 0.597E-12 -.455E-12   -.466E+03 0.307E-01 0.178E+01   -.263E-01 0.311E-01 -.966E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002352     -0.003878      0.034317
      0.00000     12.39458      3.05075         0.001425      0.014108     -0.034853
      1.93346     10.46111      5.78509         0.001425     -0.012709     -0.036298
      1.93346     12.39458      1.68358         0.001070      0.016075      0.032151
      0.03175     18.24780      4.40597         0.005168      0.001100      0.007572
      0.03755      4.60487      3.05860        -0.007459     -0.011968      0.002385
      1.96445     18.24256      5.79516         0.007230      0.001144     -0.013305
      1.97119      4.60997      1.67362         0.007488     -0.017494     -0.012729
      0.00933      6.58420      4.40480         0.003653      0.012500     -0.005663
      0.00475     16.26700      3.06286        -0.016528      0.004780     -0.000968
      1.94439      6.58945      5.79575        -0.001241     -0.014719     -0.001899
      1.93761     16.26500      1.67013        -0.008248      0.017335      0.005696
      0.00000     14.32804      4.41792         0.001274     -0.013385      0.037619
      0.00000      8.52765      3.05075         0.004819      0.006300     -0.033325
      1.93346     14.32804      5.78509        -0.000081     -0.042377     -0.051308
      1.93346      8.52765      1.68358         0.002295      0.030996      0.040891
      0.00000     10.46111      9.88659         0.002799     -0.015912      0.033316
      0.00000     12.39458      8.51942         0.001826      0.014208     -0.031001
      1.93346     10.46111     11.25376         0.001219     -0.015953     -0.029472
      1.93346     12.39458      7.15225         0.001419      0.014933      0.032684
      0.02982     18.24482      9.87854         0.006031      0.002383     -0.001023
      0.04169      4.60507      8.52783        -0.010598      0.004548      0.001305
      1.96542     18.24288     11.26362        -0.012065      0.011792      0.003174
      1.97334      4.60916      7.13767        -0.001552     -0.004764      0.002381
      0.00454      6.58444      9.87209        -0.003227      0.010817     -0.002916
      0.00356     16.26847      8.53106        -0.007592     -0.012763      0.007718
      1.93764      6.58620     11.26615         0.000058     -0.001342     -0.004154
      1.93768     16.26394      7.14007        -0.008286      0.026940      0.003395
      0.00000     14.32804      9.88659        -0.002030     -0.013261      0.035224
      0.00000      8.52765      8.51942         0.001361      0.003873     -0.030295
      1.93346     14.32804     11.25376         0.002690     -0.028051     -0.038370
      1.93346      8.52765      7.15225         0.007581      0.033271      0.037246
      0.00000     10.46111     15.35526         0.001058     -0.013051      0.039655
      0.00000     12.39458     13.98809         0.001589      0.017063     -0.033855
      1.93346     10.46111      0.31642         0.002734     -0.005570     -0.039427
      1.93346     12.39458     12.62092         0.001245      0.012292      0.039523
      0.02911     18.24512     15.34384         0.006936     -0.000798     -0.006904
      0.03634      4.60982     13.99780         0.005777     -0.001627      0.010645
      1.96328     18.24474      0.32695        -0.006743      0.013235      0.001589
      1.97035      4.60729     12.61054         0.000918     -0.004149     -0.007928
      0.00445      6.58768     15.34452         0.003293     -0.000374     -0.005475
      0.00423     16.26589     14.00001        -0.006833      0.006342      0.012523
      1.93925      6.58874      0.32910        -0.000384     -0.008328      0.001354
      1.93881     16.26610     12.60925        -0.005897     -0.002476     -0.005712
      0.00000     14.32804     15.35526        -0.000102     -0.031360      0.049014
      0.00000      8.52765     13.98809         0.000439      0.019361     -0.032664
      1.93346     14.32804      0.31642         0.000450     -0.029805     -0.060743
      1.93346      8.52765     12.62092         0.003158      0.005456      0.044398
      3.86693     10.46111      4.41792         0.001395     -0.004113      0.034419
      3.86693     12.39458      3.05075         0.000888      0.013958     -0.034598
      5.80039     10.46111      5.78509         0.001717     -0.013239     -0.037949
      5.80039     12.39458      1.68358         0.001636      0.016523      0.033185
      3.89606     18.24831      4.40352         0.010026     -0.004276      0.004433
      3.90321      4.60242      3.06270         0.002641      0.003839      0.008285
      5.83092     18.24682      5.79154        -0.002798      0.017845      0.012388
      5.83565      4.60498      1.67371        -0.003282     -0.011522     -0.013212
      3.87775      6.58484      4.40227         0.002836      0.012543      0.010941
      3.87082     16.26619      3.06315        -0.007565      0.012249     -0.007231
      5.80977      6.58701      5.79823         0.002065     -0.002412     -0.005352
      5.80428     16.26598      1.67066        -0.006009      0.005900      0.004472
      3.86693     14.32804      4.41792         0.000909     -0.018319      0.040896
      3.86693      8.52765      3.05075         0.009454      0.019122     -0.040496
      5.80039     14.32804      5.78509         0.001177     -0.032978     -0.052447
      5.80039      8.52765      1.68358         0.000343      0.026494      0.041094
      3.86693     10.46111      9.88659         0.002646     -0.016922      0.033987
      3.86693     12.39458      8.51942         0.000924      0.014123     -0.030931
      5.80039     10.46111     11.25376         0.001404     -0.016376     -0.030064
      5.80039     12.39458      7.15225         0.001088      0.016359      0.035294
      3.89695     18.24600      9.87499         0.005999     -0.005492     -0.002703
      3.90584      4.60191      8.52643         0.001832      0.007862      0.010016
      5.82951     18.24564     11.26345        -0.002945     -0.001506      0.005582
      5.84141      4.60644      7.14060         0.001375     -0.007268     -0.011883
      3.87041      6.58328      9.87048         0.000871      0.005066      0.000307
      3.87193     16.26760      8.53108        -0.005043     -0.012982      0.004638
      5.80363      6.58666     11.26482         0.004610      0.002074     -0.001640
      5.80447     16.26738      7.13662        -0.005429      0.012414      0.014752
      3.86693     14.32804      9.88659         0.003590     -0.019698      0.036501
      3.86693      8.52765      8.51942         0.000502      0.003122     -0.031164
      5.80039     14.32804     11.25376        -0.000800     -0.020969     -0.035390
      5.80039      8.52765      7.15225         0.006371      0.027224      0.036499
      3.86693     10.46111     15.35526         0.001264     -0.013815      0.041486
      3.86693     12.39458     13.98809         0.001534      0.017306     -0.035375
      5.80039     10.46111      0.31642         0.003142     -0.007247     -0.041539
      5.80039     12.39458     12.62092         0.001810      0.013953      0.041117
      3.89694     18.24674     15.34677         0.009301     -0.002797     -0.016825
      3.90455      4.60861     13.99586        -0.002339     -0.002306      0.014844
      5.83133     18.24596      0.32874         0.001243      0.013187      0.004231
      5.83800      4.60858     12.60919         0.001746     -0.009629     -0.013281
      3.87304      6.58739     15.34294         0.001573     -0.007702     -0.004097
      3.87157     16.26659     14.00188        -0.006763      0.011144      0.010974
      5.80476      6.58581      0.33230         0.002237      0.006080     -0.004806
      5.80379     16.26788     12.60877        -0.002729     -0.009870     -0.006037
      3.86693     14.32804     15.35526         0.001977     -0.032422      0.053608
      3.86693      8.52765     13.98809         0.005124      0.022606     -0.037995
      5.80039     14.32804      0.31642         0.001210     -0.023240     -0.056228
      5.80039      8.52765     12.62092         0.001256      0.006773      0.040953
      7.49874     24.89735      8.57199        -0.007627      0.046782      0.007399
      0.12101      3.29427      4.12805        -0.000591      0.011180     -0.009107
      2.05841      3.30692      0.59472        -0.024208     -0.000444      0.005782
      0.12157      3.30171      9.60643        -0.007371      0.011324      0.001080
      2.05181      3.30828      6.05581        -0.014681     -0.002421      0.009661
      0.11733      3.30800     15.07765        -0.008128      0.001098     -0.003604
      2.05338      3.30350     11.53316        -0.003530      0.000721      0.001639
      3.98313      3.30028      4.14212        -0.000424      0.010197     -0.003933
      5.91615      3.30493      0.59117         0.001490      0.007481      0.016906
      3.98302      3.29825      9.60436         0.009636      0.010941     -0.003484
      5.92322      3.30836      6.05574        -0.008733      0.002062      0.014263
      3.98725      3.30419     15.07324        -0.017920      0.005810      0.002806
      5.92221      3.30503     11.53060        -0.000966      0.004815      0.008482
      0.11190     19.55295      3.32996        -0.007340     -0.015569      0.009516
      2.05027     19.54456      6.87443        -0.012899      0.007564     -0.002367
      0.10885     19.55344      8.80638         0.005693     -0.004796      0.003543
      2.04611     19.54750     12.34041        -0.009751     -0.007240      0.001007
      0.10761     19.54449     14.26051        -0.009385     -0.009243      0.002516
      2.04234     19.54708      1.40705        -0.014809     -0.006911     -0.007940
      3.97337     19.55124      3.32479        -0.011073     -0.014214      0.000139
      5.91130     19.55027      6.87167        -0.014912     -0.012015     -0.009996
      3.97721     19.54915      8.79718        -0.006257     -0.009244     -0.005299
      5.90924     19.55243     12.33873        -0.006670     -0.009798     -0.002693
      3.97736     19.54780     14.26530        -0.014217     -0.009690      0.001889
      5.91308     19.54725      1.41065        -0.019073     -0.014343     -0.016327
      7.09428      3.21188      4.77415         0.001098      0.015557      0.020105
      1.29645      3.22527     -0.05038         0.004661      0.006119     -0.012729
      7.09846      3.22972     10.25998         0.005871      0.002610     -0.010033
      1.29063      3.22852      5.40871         0.011908      0.004281     -0.006316
      7.09150      3.23290     15.72732         0.008811     -0.001983      0.001268
      1.29720      3.22664     10.87988         0.000167      0.003719      0.005137
      3.22690      3.22585      4.79744         0.004355      0.009859     -0.020170
      5.15814      3.22938     -0.06053         0.005446      0.004765      0.000169
      3.22679      3.22493     10.25792         0.003824      0.004514     -0.004024
      5.16294      3.23206      5.40694        -0.003436      0.002085     -0.000848
      3.22958      3.22748     15.72532         0.008537      0.008349     -0.010032
      5.16323      3.22237     10.88203        -0.000573      0.011519     -0.001651
      7.08474     19.62779      2.68167         0.006922     -0.001761     -0.008545
      1.29004     19.62943      7.52003        -0.009471     -0.000695      0.012719
      7.08507     19.62751      8.15594        -0.003370     -0.001880     -0.017570
      1.28492     19.62532     12.98769         0.008695     -0.003967      0.002730
      7.08267     19.61542     13.60867         0.010088      0.008129      0.006302
      1.28182     19.62535      2.05606         0.015788     -0.007784     -0.005637
      3.21461     19.62449      2.67230         0.016474     -0.005191      0.013671
      5.15002     19.62248      7.51975         0.015014      0.003491      0.006579
      3.21979     19.62194      8.14376         0.009455      0.001902      0.011354
      5.15044     19.62698     12.98959         0.008054     -0.000289      0.000272
      3.21731     19.62219     13.61557         0.013039     -0.001742      0.002530
      5.15125     19.62518      2.05818         0.011665     -0.006651     -0.006297
      6.97655     26.96934     10.41332        -0.016292     -0.006641      0.009285
      5.39531     26.28703     10.89047        -0.003778     -0.008784     -0.004863
      6.82186     26.05510     11.93617         0.000281     -0.001420      0.003699
      6.65512     23.60801     11.85160         0.001529     -0.002939     -0.000181
      5.22023     23.63313     10.79216         0.004589      0.004034     -0.005345
      6.70564     22.78601     10.27053        -0.016698      0.005524      0.007526
      6.60671     27.12440      7.09210        -0.008028      0.002999      0.000775
      6.13981     26.35155      5.55525        -0.005726      0.005610     -0.009863
      4.95516     26.47425      6.88388         0.013212     -0.012894      0.002177
      4.77083     23.82989      6.77123         0.017241      0.009303      0.002455
      5.96744     23.90163      5.44984        -0.004630     -0.002719     -0.020435
      6.31566     22.94160      6.90969        -0.014126      0.007285     -0.002799
      0.63482     26.11161      8.53164        -0.005783     -0.005054     -0.002269
      0.46096     23.58441      8.43512         0.000877     -0.026615     -0.005568
      6.84752     24.88336     10.17807         0.015882     -0.011605      0.001416
      6.50709     25.02397      7.15609         0.014702     -0.021093      0.012286
      6.48817     26.10133     10.88240         0.016758      0.013412     -0.023232
      6.32820     23.67642     10.79669         0.007986     -0.018127     -0.018103
      6.02592     26.29858      6.65443        -0.012776      0.015764      0.006451
      5.85674     23.87538      6.54990        -0.000429     -0.010450      0.026577
 -----------------------------------------------------------------------------------
    total drift:                               -0.015895      0.162240      0.084279


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8083244010 eV

  energy  without entropy=     -902.8968547713  energy(sigma->0) =     -902.83783452
 
 d Force = 0.1105340E-02[ 0.621E-03, 0.159E-02]  d Energy = 0.1111078E-02-0.574E-05
 d Force =-0.2857205E+01[-0.285E+01,-0.287E+01]  d Ewald  =-0.2857208E+01 0.299E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001111  1 .order   -0.001105   -0.001590   -0.000621
  (g-gl).g = 0.330E-02      g.g   = 0.317E-02  gl.gl    = 0.395E-02
 g(Force)  = 0.317E-02   g(Stress)= 0.000E+00 ortho     = 0.508E-04
 gamma     =   0.83557
 trial     =   0.49436
 opt step  =   0.81095  (harmonic =   0.81095) maximal distance =0.01220151
 next E    =  -902.808517   (d E  =  -0.00130)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  166(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.6762665E-04  (-0.1976339E-01)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7294736 magnetization 

  free energy =  -0.902808252183E+03  energy without entropy=  -0.902896401739E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  166(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.3022588E-03  (-0.3928706E-03)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7290094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0229
  1.0229

  free energy =  -0.902808554442E+03  energy without entropy=  -0.902898020531E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  166(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.9922034E-05  (-0.2149911E-04)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7307855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9392
  1.3666  0.5119

  free energy =  -0.902808564364E+03  energy without entropy=  -0.902894648681E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  166(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.3250698E-04  (-0.1275494E-04)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7284268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1947
  2.2682  0.9907  0.3251

  free energy =  -0.902808531857E+03  energy without entropy=  -0.902898417394E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  166(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1456
 total energy-change (2. order) : 0.1317172E-04  (-0.5614818E-05)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7289146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1824
  2.3503  1.0269  1.0269  0.3256

  free energy =  -0.902808518685E+03  energy without entropy=  -0.902896962690E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  166(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.2139255E-05  (-0.1593831E-05)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7289146 magnetization 

  free energy =  -0.902808520824E+03  energy without entropy=  -0.902896945706E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6387       2 -87.6387       3 -87.6370       4 -87.6381       5 -88.0177
       6 -88.0195       7 -88.0185       8 -88.0165       9 -87.6267      10 -87.6245
      11 -87.6234      12 -87.6228      13 -87.6483      14 -87.6496      15 -87.6463
      16 -87.6471      17 -87.6393      18 -87.6392      19 -87.6388      20 -87.6377
      21 -88.0151      22 -88.0203      23 -88.0145      24 -88.0193      25 -87.6239
      26 -87.6255      27 -87.6227      28 -87.6229      29 -87.6492      30 -87.6482
      31 -87.6479      32 -87.6467      33 -87.6372      34 -87.6370      35 -87.6377
      36 -87.6381      37 -88.0176      38 -88.0143      39 -88.0185      40 -88.0159
      41 -87.6241      42 -87.6228      43 -87.6238      44 -87.6231      45 -87.6457
      46 -87.6480      47 -87.6461      48 -87.6496      49 -87.6387      50 -87.6390
      51 -87.6380      52 -87.6384      53 -88.0180      54 -88.0193      55 -88.0200
      56 -88.0195      57 -87.6240      58 -87.6232      59 -87.6226      60 -87.6221
      61 -87.6484      62 -87.6480      63 -87.6473      64 -87.6466      65 -87.6393
      66 -87.6387      67 -87.6385      68 -87.6390      69 -88.0153      70 -88.0201
      71 -88.0177      72 -88.0178      73 -87.6250      74 -87.6237      75 -87.6227
      76 -87.6257      77 -87.6477      78 -87.6480      79 -87.6478      80 -87.6463
      81 -87.6378      82 -87.6378      83 -87.6380      84 -87.6381      85 -88.0181
      86 -88.0171      87 -88.0193      88 -88.0184      89 -87.6249      90 -87.6234
      91 -87.6249      92 -87.6243      93 -87.6459      94 -87.6478      95 -87.6460
      96 -87.6487      97 -86.2540      98 -74.8192      99 -74.8171     100 -74.8193
     101 -74.8238     102 -74.8031     103 -74.8167     104 -74.8104     105 -74.8118
     106 -74.8140     107 -74.8093     108 -74.8134     109 -74.8273     110 -74.8125
     111 -74.8255     112 -74.8105     113 -74.8095     114 -74.8060     115 -74.8127
     116 -74.8095     117 -74.8157     118 -74.8059     119 -74.8209     120 -74.8092
     121 -74.8112     122 -38.2125     123 -38.2051     124 -38.1963     125 -38.2063
     126 -38.1851     127 -38.2050     128 -38.1769     129 -38.1911     130 -38.2021
     131 -38.1943     132 -38.1949     133 -38.2188     134 -38.1935     135 -38.2285
     136 -38.2165     137 -38.1986     138 -38.1866     139 -38.1916     140 -38.1806
     141 -38.2056     142 -38.1846     143 -38.2045     144 -38.1915     145 -38.1916
     146 -35.0013     147 -34.7242     148 -34.8005     149 -34.7922     150 -34.7070
     151 -34.9821     152 -35.0116     153 -34.7903     154 -34.7086     155 -34.7017
     156 -34.7905     157 -34.9963     158 -33.5025     159 -33.5271     160 -66.0647
     161 -66.0574     162 -52.1445     163 -52.1331     164 -52.1323     165 -52.1274
 
 
 
 E-fermi :   2.2627     XC(G=0):  -6.8027     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4937      2.00000
      2     -19.4914      2.00000
      3     -19.4659      2.00000
      4     -19.4625      2.00000
      5     -19.4610      2.00000
      6     -19.4606      2.00000
      7     -19.0138      2.00000
      8     -19.0130      2.00000
      9     -19.0076      2.00000
     10     -19.0073      2.00000
     11     -19.0060      2.00000
     12     -19.0047      2.00000
     13     -19.0044      2.00000
     14     -19.0030      2.00000
     15     -19.0008      2.00000
     16     -18.9997      2.00000
     17     -18.9981      2.00000
     18     -18.9970      2.00000
     19     -18.5984      2.00000
     20     -18.5976      2.00000
     21     -18.5923      2.00000
     22     -18.5891      2.00000
     23     -18.5541      2.00000
     24     -18.5516      2.00000
     25     -15.4774      2.00000
     26     -15.2309      2.00000
     27     -10.5628      2.00000
     28     -10.4981      2.00000
     29     -10.2338      2.00000
     30      -9.9004      2.00000
     31      -9.7641      2.00000
     32      -9.7640      2.00000
     33      -9.4505      2.00000
     34      -9.4505      2.00000
     35      -9.4357      2.00000
     36      -9.0312      2.00000
     37      -9.0300      2.00000
     38      -8.9198      2.00000
     39      -8.7704      2.00000
     40      -8.6109      2.00000
     41      -8.6100      2.00000
     42      -8.3938      2.00000
     43      -8.3934      2.00000
     44      -8.3471      2.00000
     45      -8.2787      2.00000
     46      -8.2771      2.00000
     47      -8.2572      2.00000
     48      -8.2555      2.00000
     49      -8.1322      2.00000
     50      -8.1178      2.00000
     51      -8.1166      2.00000
     52      -8.1145      2.00000
     53      -8.1140      2.00000
     54      -8.1047      2.00000
     55      -8.1039      2.00000
     56      -8.0372      2.00000
     57      -8.0328      2.00000
     58      -8.0182      2.00000
     59      -8.0173      2.00000
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    256      -0.5698      2.00000
    257      -0.5696      2.00000
    258      -0.5693      2.00000
    259      -0.5200      2.00000
    260      -0.5195      2.00000
    261      -0.5194      2.00000
    262      -0.5191      2.00000
    263      -0.5015      2.00000
    264      -0.5012      2.00000
    265      -0.5006      2.00000
    266      -0.5003      2.00000
    267      -0.3768      2.00000
    268      -0.3765      2.00000
    269      -0.2524      2.00000
    270      -0.2522      2.00000
    271      -0.2516      2.00000
    272      -0.2508      2.00000
    273      -0.1549      2.00000
    274      -0.1544      2.00000
    275      -0.0910      2.00000
    276      -0.0906      2.00000
    277      -0.0612      2.00000
    278      -0.0610      2.00000
    279       0.0264      2.00000
    280       0.0278      2.00000
    281       0.0282      2.00000
    282       0.0293      2.00000
    283       0.1058      2.00000
    284       0.1073      2.00000
    285       0.1085      2.00000
    286       0.1102      2.00000
    287       0.4330      2.00000
    288       0.4339      2.00000
    289       0.4343      2.00000
    290       0.4353      2.00000
    291       0.6054      2.00000
    292       0.6060      2.00000
    293       0.6067      2.00000
    294       0.6076      2.00000
    295       0.6529      2.00000
    296       0.6538      2.00000
    297       1.4864      2.00000
    298       2.1038      1.97729
    299       2.5048     -0.07085
    300       2.5060     -0.07089
    301       2.7693     -0.00199
    302       2.7695     -0.00199
    303       3.0212     -0.00000
    304       3.0228     -0.00000
    305       3.3190     -0.00000
    306       3.3197     -0.00000
    307       3.3272     -0.00000
    308       3.3280     -0.00000
    309       3.3281     -0.00000
    310       3.3287     -0.00000
    311       3.4267     -0.00000
    312       3.4271     -0.00000
    313       3.4273     -0.00000
    314       3.4280     -0.00000
    315       3.6491     -0.00000
    316       3.6495     -0.00000
    317       3.6695     -0.00000
    318       3.6704     -0.00000
    319       3.6706     -0.00000
    320       3.6721     -0.00000
    321       3.6990     -0.00000
    322       3.7008     -0.00000
    323       3.7033     -0.00000
    324       3.7053     -0.00000
    325       3.7837     -0.00000
    326       3.7848     -0.00000
    327       3.7867     -0.00000
    328       3.7868     -0.00000
    329       4.0716     -0.00000
    330       4.0726     -0.00000
    331       4.0745     -0.00000
    332       4.0751     -0.00000
    333       4.1181     -0.00000
    334       4.1207     -0.00000
    335       4.2151     -0.00000
    336       4.2160     -0.00000
    337       4.2286     -0.00000
    338       4.2290     -0.00000
    339       4.4028     -0.00000
    340       4.4043     -0.00000
    341       4.4053     -0.00000
    342       4.4079     -0.00000
    343       4.5005     -0.00000
    344       4.5013     -0.00000
    345       4.5019     -0.00000
    346       4.5025     -0.00000
    347       4.5035     -0.00000
    348       4.5041     -0.00000
    349       4.5541     -0.00000
    350       4.5545     -0.00000
    351       4.5554     -0.00000
    352       4.5565     -0.00000
    353       4.5956     -0.00000
    354       4.5971     -0.00000
    355       4.8324     -0.00000
    356       4.8335     -0.00000
    357       4.8338     -0.00000
    358       4.8341     -0.00000
    359       4.9622     -0.00000
    360       4.9627     -0.00000
    361       5.0027     -0.00000
    362       5.0029     -0.00000
    363       5.0032     -0.00000
    364       5.0035     -0.00000
    365       5.0077     -0.00000
    366       5.0087     -0.00000
    367       5.1350     -0.00000
    368       5.1353     -0.00000
    369       5.1365     -0.00000
    370       5.1373     -0.00000
    371       5.1556     -0.00000
    372       5.1572     -0.00000
    373       5.3222     -0.00000
    374       5.3229     -0.00000
    375       5.3665     -0.00000
    376       5.3675     -0.00000
    377       5.3679     -0.00000
    378       5.3689     -0.00000
    379       5.4228     -0.00000
    380       5.4235     -0.00000
    381       5.4247     -0.00000
    382       5.4257     -0.00000
    383       5.6581     -0.00000
    384       5.6589     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.861  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.933   0.000   0.000
 -0.000  -0.000   0.000   4.255   0.000   0.000   7.933   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.933   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.933   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23699.71330-33631.71084 23879.49429    44.54324   -44.70884    95.65739
  Hartree 30538.47390-24473.39639 29675.70735    29.44355   -44.03595    70.14288
  E(xc)   -2173.56617 -2176.96015 -2170.77456     0.06042     0.03194     0.06033
  Local  -61658.38504 50598.28671-60897.10759   -71.73496    89.98705  -164.12080
  n-local  2966.08234  2971.70475  2980.87863     0.30800     0.09123     0.45071
  augment  -398.50550  -385.44976  -397.44535    -0.08638    -0.04946    -0.05970
  Kinetic  6757.90335  6813.10088  6615.88944    -2.27904    -1.29135    -2.13854
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.9328110    -22.0737862    -51.0067714      0.2548279      0.0246161     -0.0077363
  in kB       -2.6315955     -9.7911894    -22.6248888      0.1130331      0.0109189     -0.0034316
  external PRESSURE =     -11.6825579 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.454E-02 0.277E+02 0.170E+01   -.408E-02 -.276E+02 -.173E+01   0.183E-02 -.506E-01 0.609E-01   -.404E-05 0.378E-04 -.579E-05
   -.227E-02 -.160E+02 0.175E+01   0.143E-02 0.159E+02 -.172E+01   0.218E-02 0.595E-01 -.630E-01   -.225E-04 -.342E-04 0.905E-05
   0.313E-02 0.276E+02 0.157E+01   -.415E-02 -.275E+02 -.153E+01   0.234E-02 -.526E-01 -.728E-01   -.561E-06 -.738E-05 0.674E-05
   0.854E-03 -.164E+02 0.881E+00   -.180E-02 0.163E+02 -.914E+00   0.191E-02 0.613E-01 0.660E-01   -.103E-04 -.587E-04 -.964E-05
   0.143E+01 -.148E+03 -.358E+02   -.144E+01 0.147E+03 0.371E+02   0.180E-01 0.139E+01 -.132E+01   -.315E-03 -.845E-03 0.133E-03
   0.258E+01 0.163E+03 0.588E+02   -.256E+01 -.162E+03 -.601E+02   -.307E-01 -.136E+01 0.135E+01   -.444E-03 0.117E-02 -.501E-04
   0.241E+01 -.142E+03 0.653E+02   -.240E+01 0.140E+03 -.666E+02   -.241E-02 0.139E+01 0.132E+01   -.386E-03 -.511E-03 -.129E-03
   0.279E+01 0.167E+03 -.471E+02   -.279E+01 -.165E+03 0.484E+02   0.564E-02 -.139E+01 -.135E+01   -.260E-03 0.149E-02 0.324E-03
   0.180E+00 0.109E+03 0.656E+01   -.162E+00 -.109E+03 -.706E+01   -.122E-01 0.315E+00 0.487E+00   -.142E-03 -.325E-05 0.558E-04
   0.133E+00 -.100E+03 0.394E+01   -.109E+00 0.101E+03 -.342E+01   -.377E-01 -.303E+00 -.522E+00   -.223E-03 0.167E-03 0.162E-03
   0.204E+00 0.106E+03 0.181E+01   -.184E+00 -.107E+03 -.129E+01   -.229E-01 0.307E+00 -.526E+00   -.128E-03 0.369E-03 0.146E-03
   0.205E+00 -.103E+03 0.506E+01   -.185E+00 0.103E+03 -.560E+01   -.297E-01 -.280E+00 0.544E+00   0.100E-05 -.100E-03 -.536E-04
   -.706E-02 -.586E+02 0.353E+01   -.130E-02 0.585E+02 -.349E+01   0.913E-02 0.775E-01 -.376E-02   -.886E-04 -.855E-04 0.874E-04
   0.681E-01 0.716E+02 0.200E+01   -.715E-01 -.715E+02 -.206E+01   0.776E-02 -.984E-01 0.296E-01   -.612E-04 0.456E-04 -.263E-04
   0.123E-01 -.569E+02 0.354E+01   -.203E-01 0.568E+02 -.356E+01   0.799E-02 0.346E-01 -.291E-01   -.600E-04 -.510E-04 0.111E-03
   0.368E-01 0.720E+02 0.939E+00   -.504E-01 -.719E+02 -.902E+00   0.157E-01 -.549E-01 0.500E-02   -.605E-05 0.317E-04 -.580E-04
   -.479E-02 0.276E+02 -.822E+00   0.394E-02 -.276E+02 0.793E+00   0.357E-02 -.610E-01 0.631E-01   -.148E-04 0.206E-04 0.362E-04
   -.413E-02 -.141E+02 0.171E+00   0.483E-02 0.140E+02 -.141E+00   0.101E-02 0.587E-01 -.608E-01   0.109E-04 0.703E-04 0.248E-04
   -.787E-02 0.277E+02 -.141E+01   0.569E-02 -.277E+02 0.144E+01   0.328E-02 -.637E-01 -.621E-01   0.857E-05 0.425E-04 0.237E-04
   -.204E-02 -.143E+02 0.114E+01   0.211E-02 0.142E+02 -.118E+01   0.119E-02 0.595E-01 0.716E-01   -.185E-04 0.199E-04 -.122E-04
   0.338E+00 -.131E+03 -.575E+02   -.344E+00 0.129E+03 0.589E+02   0.928E-02 0.136E+01 -.132E+01   -.195E-03 -.235E-03 -.333E-03
   0.196E+01 0.150E+03 0.517E+02   -.197E+01 -.148E+03 -.530E+02   0.119E-03 -.140E+01 0.132E+01   0.248E-04 0.614E-03 -.116E-03
   0.157E+01 -.139E+03 0.385E+02   -.156E+01 0.138E+03 -.399E+02   -.159E-01 0.139E+01 0.132E+01   -.416E-04 -.322E-03 0.214E-04
   0.229E+01 0.152E+03 -.467E+02   -.226E+01 -.150E+03 0.481E+02   -.356E-01 -.142E+01 -.134E+01   -.140E-03 0.730E-03 0.519E-03
   0.244E+00 0.105E+03 0.315E-01   -.211E+00 -.105E+03 -.539E+00   -.360E-01 0.320E+00 0.510E+00   -.797E-04 0.614E-04 -.105E-04
   -.753E-01 -.889E+02 -.132E+01   0.105E+00 0.892E+02 0.184E+01   -.363E-01 -.316E+00 -.524E+00   0.413E-04 -.388E-03 -.361E-04
   0.150E+00 0.106E+03 -.578E+01   -.132E+00 -.107E+03 0.630E+01   -.192E-01 0.340E+00 -.529E+00   -.272E-04 0.116E-04 0.246E-03
   0.154E+00 -.907E+02 0.621E+01   -.130E+00 0.910E+02 -.675E+01   -.319E-01 -.270E+00 0.545E+00   -.211E-03 -.385E-03 0.183E-05
   -.361E-01 -.553E+02 -.167E+01   0.245E-01 0.552E+02 0.171E+01   0.905E-02 0.797E-01 -.593E-02   -.112E-04 0.393E-04 -.437E-04
   -.297E-02 0.690E+02 0.104E+00   -.150E-01 -.690E+02 -.155E+00   0.191E-01 -.850E-01 0.209E-01   -.346E-04 -.461E-04 -.918E-05
   0.393E-02 -.564E+02 -.284E+01   -.753E-02 0.563E+02 0.281E+01   0.624E-02 0.542E-01 -.105E-01   -.575E-04 -.104E-04 -.272E-05
   0.839E-01 0.693E+02 0.109E+01   -.782E-01 -.692E+02 -.105E+01   0.189E-02 -.625E-01 -.441E-03   0.132E-04 -.464E-04 -.719E-04
   0.573E-03 0.279E+02 -.961E+00   -.341E-02 -.278E+02 0.925E+00   0.381E-02 -.573E-01 0.765E-01   -.829E-05 -.158E-04 -.142E-04
   -.364E-02 -.157E+02 -.185E+01   0.250E-02 0.157E+02 0.189E+01   0.258E-02 0.610E-01 -.724E-01   -.859E-05 0.938E-05 -.133E-04
   0.161E-02 0.279E+02 -.542E-01   -.155E-02 -.278E+02 0.884E-01   0.254E-02 -.476E-01 -.731E-01   -.749E-05 0.108E-04 -.527E-04
   -.734E-02 -.151E+02 -.211E+01   0.600E-02 0.151E+02 0.208E+01   0.243E-02 0.576E-01 0.714E-01   -.130E-04 0.188E-05 0.187E-04
   0.205E+01 -.160E+03 -.605E+02   -.205E+01 0.158E+03 0.618E+02   0.604E-02 0.141E+01 -.130E+01   -.836E-04 -.994E-03 0.158E-03
   0.225E+01 0.163E+03 0.435E+02   -.223E+01 -.162E+03 -.448E+02   -.122E-01 -.136E+01 0.130E+01   0.115E-04 0.682E-03 -.314E-04
   0.251E+01 -.162E+03 0.506E+02   -.249E+01 0.161E+03 -.519E+02   -.215E-01 0.142E+01 0.133E+01   -.646E-04 -.109E-02 0.104E-03
   0.248E+01 0.159E+03 -.604E+02   -.246E+01 -.158E+03 0.617E+02   -.174E-01 -.141E+01 -.132E+01   0.358E-04 0.489E-03 -.575E-04
   0.250E+00 0.112E+03 -.260E+00   -.218E+00 -.112E+03 -.274E+00   -.304E-01 0.322E+00 0.529E+00   -.981E-04 0.828E-04 0.383E-04
   0.623E-01 -.993E+02 -.874E+01   -.438E-01 0.996E+02 0.928E+01   -.269E-01 -.299E+00 -.535E+00   -.626E-04 -.605E-03 -.116E-03
   0.253E+00 0.112E+03 -.211E+01   -.231E+00 -.113E+03 0.264E+01   -.208E-01 0.297E+00 -.529E+00   -.215E-03 0.251E-03 -.112E-03
   0.646E-01 -.958E+02 -.540E+01   -.427E-01 0.961E+02 0.486E+01   -.251E-01 -.312E+00 0.543E+00   -.210E-03 -.520E-03 -.194E-03
   0.112E-01 -.609E+02 -.225E+01   -.186E-01 0.608E+02 0.228E+01   0.740E-02 0.505E-01 0.226E-01   -.260E-04 -.762E-04 -.574E-04
   0.190E-01 0.715E+02 -.194E+01   -.277E-01 -.714E+02 0.190E+01   0.880E-02 -.768E-01 0.211E-02   -.848E-04 -.700E-04 0.974E-05
   0.209E-01 -.614E+02 -.892E-01   -.277E-01 0.614E+02 0.624E-01   0.723E-02 0.449E-01 -.332E-01   -.227E-04 -.144E-03 -.103E-03
   0.119E-01 0.707E+02 -.239E+01   -.190E-01 -.706E+02 0.243E+01   0.103E-01 -.940E-01 -.170E-02   0.123E-04 -.515E-04 0.532E-04
   -.186E-02 0.277E+02 0.169E+01   0.238E-03 -.276E+02 -.172E+01   0.288E-02 -.494E-01 0.618E-01   -.200E-05 -.148E-04 0.425E-05
   0.256E-02 -.160E+02 0.175E+01   -.343E-02 0.159E+02 -.172E+01   0.159E-02 0.598E-01 -.629E-01   0.125E-04 -.480E-04 -.163E-04
   -.647E-03 0.276E+02 0.157E+01   -.280E-03 -.276E+02 -.154E+01   0.255E-02 -.518E-01 -.709E-01   -.174E-05 0.239E-05 -.782E-05
   -.308E-03 -.163E+02 0.884E+00   0.425E-03 0.163E+02 -.916E+00   0.149E-02 0.591E-01 0.661E-01   0.293E-05 -.224E-05 -.466E-05
   0.348E+01 -.149E+03 -.362E+02   -.348E+01 0.148E+03 0.375E+02   0.114E-01 0.141E+01 -.132E+01   0.220E-03 -.201E-03 -.300E-03
   0.278E+01 0.164E+03 0.592E+02   -.277E+01 -.163E+03 -.606E+02   -.110E-01 -.140E+01 0.135E+01   0.550E-03 0.346E-03 0.172E-03
   0.310E+01 -.139E+03 0.660E+02   -.308E+01 0.137E+03 -.673E+02   -.251E-01 0.141E+01 0.136E+01   0.251E-03 0.272E-03 0.227E-03
   0.261E+01 0.167E+03 -.474E+02   -.261E+01 -.166E+03 0.487E+02   -.179E-02 -.140E+01 -.133E+01   0.124E-03 0.985E-03 0.213E-03
   0.187E+00 0.109E+03 0.657E+01   -.176E+00 -.109E+03 -.708E+01   -.707E-02 0.320E+00 0.527E+00   0.112E-03 0.453E-03 0.163E-04
   0.348E+00 -.100E+03 0.389E+01   -.324E+00 0.101E+03 -.337E+01   -.325E-01 -.304E+00 -.531E+00   0.176E-03 0.535E-04 -.941E-04
   0.274E+00 0.106E+03 0.179E+01   -.247E+00 -.107E+03 -.126E+01   -.261E-01 0.323E+00 -.532E+00   0.110E-03 0.596E-04 0.862E-04
   0.247E+00 -.103E+03 0.512E+01   -.229E+00 0.103E+03 -.565E+01   -.210E-01 -.300E+00 0.544E+00   -.602E-04 -.107E-03 0.440E-04
   0.565E-01 -.586E+02 0.350E+01   -.618E-01 0.585E+02 -.347E+01   0.609E-02 0.697E-01 0.225E-02   0.306E-04 -.181E-03 0.933E-04
   0.852E-01 0.715E+02 0.204E+01   -.787E-01 -.714E+02 -.210E+01   0.294E-02 -.674E-01 0.132E-01   0.240E-04 -.205E-04 0.499E-04
   0.381E-01 -.568E+02 0.349E+01   -.446E-01 0.567E+02 -.353E+01   0.740E-02 0.430E-01 -.170E-01   0.759E-04 -.614E-04 -.350E-04
   -.160E-02 0.720E+02 0.997E+00   -.157E-01 -.719E+02 -.948E+00   0.175E-01 -.590E-01 -.759E-02   0.179E-04 -.676E-04 -.229E-04
   0.620E-02 0.276E+02 -.824E+00   -.568E-02 -.276E+02 0.795E+00   0.196E-02 -.626E-01 0.638E-01   0.162E-04 0.701E-05 0.224E-04
   0.485E-02 -.141E+02 0.170E+00   -.653E-02 0.140E+02 -.138E+00   0.248E-02 0.547E-01 -.621E-01   -.144E-04 0.695E-05 0.250E-04
   0.460E-02 0.277E+02 -.141E+01   -.717E-02 -.277E+02 0.144E+01   0.390E-02 -.587E-01 -.646E-01   -.642E-05 -.207E-04 0.344E-04
   0.248E-02 -.143E+02 0.115E+01   -.398E-02 0.142E+02 -.118E+01   0.239E-02 0.640E-01 0.684E-01   0.159E-04 -.115E-04 -.593E-05
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 -----------------------------------------------------------------------------------------------
   0.466E+03 -.298E-01 -.162E+01   0.171E-12 -.483E-12 -.668E-12   -.466E+03 0.167E+00 0.171E+01   -.177E-01 0.187E-01 -.489E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002347     -0.003743      0.034155
      0.00000     12.39458      3.05075         0.001376      0.014223     -0.034772
      1.93346     10.46111      5.78509         0.001384     -0.012699     -0.036294
      1.93346     12.39458      1.68358         0.001018      0.016179      0.032356
      0.03150     18.24731      4.40565         0.005087      0.005294      0.007311
      0.03736      4.60528      3.05928        -0.008060     -0.011736     -0.006882
      1.96409     18.24250      5.79494         0.008657      0.002432     -0.009907
      1.97074      4.61011      1.67328         0.009319     -0.019615     -0.007391
      0.00906      6.58424      4.40524         0.005406      0.015949     -0.006146
      0.00421     16.26714      3.06266        -0.013430     -0.000219     -0.002620
      1.94451      6.58959      5.79585        -0.002708     -0.015988     -0.004066
      1.93750     16.26519      1.67002        -0.009918      0.014269      0.009103
      0.00000     14.32804      4.41792         0.000745     -0.012301      0.036499
      0.00000      8.52765      3.05075         0.004376      0.005036     -0.032176
      1.93346     14.32804      5.78509        -0.000010     -0.041583     -0.051271
      1.93346      8.52765      1.68358         0.002249      0.030996      0.040986
      0.00000     10.46111      9.88659         0.002765     -0.015872      0.033341
      0.00000     12.39458      8.51942         0.001797      0.014025     -0.031024
      1.93346     10.46111     11.25376         0.001167     -0.015946     -0.029769
      1.93346     12.39458      7.15225         0.001308      0.014982      0.032573
      0.02977     18.24457      9.87811         0.003916      0.005139      0.000677
      0.04142      4.60542      8.52818        -0.008992      0.003773     -0.007306
      1.96500     18.24266     11.26397        -0.009900      0.016744      0.000566
      1.97298      4.60928      7.13766        -0.001922     -0.006275      0.004919
      0.00444      6.58453      9.87204        -0.002361      0.012341      0.001805
      0.00335     16.26796      8.53104        -0.006349     -0.009123      0.003557
      1.93776      6.58612     11.26630        -0.001101      0.001926     -0.010274
      1.93756     16.26397      7.14012        -0.007987      0.025807      0.002909
      0.00000     14.32804      9.88659        -0.002396     -0.015806      0.036554
      0.00000      8.52765      8.51942         0.001194      0.004363     -0.030772
      1.93346     14.32804     11.25376         0.002642     -0.030151     -0.040174
      1.93346      8.52765      7.15225         0.007714      0.034033      0.038082
      0.00000     10.46111     15.35526         0.001034     -0.013044      0.039684
      0.00000     12.39458     13.98809         0.001497      0.017078     -0.033862
      1.93346     10.46111      0.31642         0.002663     -0.005366     -0.039518
      1.93346     12.39458     12.62092         0.001144      0.012196      0.039799
      0.02879     18.24503     15.34376         0.009451      0.003791     -0.009243
      0.03623      4.61013     13.99809         0.005131     -0.002621      0.004044
      1.96298     18.24450      0.32703        -0.006502      0.023413      0.002694
      1.97006      4.60761     12.61017         0.003947     -0.006165      0.000259
      0.00425      6.58770     15.34465         0.001783      0.002270     -0.004681
      0.00430     16.26575     14.00003        -0.008375      0.006954      0.010961
      1.93915      6.58887      0.32894         0.001184     -0.008987      0.001473
      1.93867     16.26578     12.60904        -0.003391     -0.000335     -0.000828
      0.00000     14.32804     15.35526        -0.000020     -0.031800      0.049679
      0.00000      8.52765     13.98809         0.000058      0.019037     -0.032397
      1.93346     14.32804      0.31642         0.000485     -0.029135     -0.060634
      1.93346      8.52765     12.62092         0.003272      0.005179      0.045079
      3.86693     10.46111      4.41792         0.001328     -0.003978      0.034497
      3.86693     12.39458      3.05075         0.000795      0.014157     -0.034736
      5.80039     10.46111      5.78509         0.001691     -0.013367     -0.038118
      5.80039     12.39458      1.68358         0.001673      0.016603      0.033522
      3.89595     18.24820      4.40353         0.008619     -0.000142      0.003890
      3.90313      4.60234      3.06246         0.001504      0.005194      0.006937
      5.83080     18.24690      5.79126        -0.001663      0.019156      0.016852
      5.83571      4.60513      1.67371        -0.001310     -0.011725     -0.008779
      3.87765      6.58504      4.40200         0.003373      0.008400      0.013637
      3.87072     16.26648      3.06310        -0.008777      0.007812     -0.007028
      5.80943      6.58687      5.79852         0.000922     -0.000030     -0.007395
      5.80380     16.26608      1.67030        -0.003377      0.004420      0.008145
      3.86693     14.32804      4.41792         0.000847     -0.017020      0.039783
      3.86693      8.52765      3.05075         0.009477      0.021036     -0.041841
      5.80039     14.32804      5.78509         0.001005     -0.032396     -0.052461
      5.80039      8.52765      1.68358         0.000296      0.026443      0.041128
      3.86693     10.46111      9.88659         0.002560     -0.016989      0.034137
      3.86693     12.39458      8.51942         0.000855      0.014024     -0.031004
      5.80039     10.46111     11.25376         0.001385     -0.016454     -0.030449
      5.80039     12.39458      7.15225         0.000977      0.016545      0.035420
      3.89665     18.24578      9.87507         0.005837     -0.004364     -0.001924
      3.90552      4.60202      8.52651         0.004718      0.007842      0.004395
      5.82939     18.24536     11.26358        -0.002708      0.003637      0.001271
      5.84117      4.60651      7.14050         0.001479     -0.008193     -0.007316
      3.87062      6.58325      9.87036        -0.000556      0.006254      0.004147
      3.87177     16.26736      8.53129        -0.003876     -0.009631      0.000570
      5.80366      6.58677     11.26526         0.004730      0.002199     -0.009379
      5.80437     16.26756      7.13647        -0.006883      0.010360      0.016225
      3.86693     14.32804      9.88659         0.003482     -0.021524      0.037636
      3.86693      8.52765      8.51942         0.000634      0.003709     -0.031278
      5.80039     14.32804     11.25376        -0.000986     -0.023089     -0.036965
      5.80039      8.52765      7.15225         0.005920      0.027407      0.036988
      3.86693     10.46111     15.35526         0.001229     -0.013903      0.041551
      3.86693     12.39458     13.98809         0.001436      0.017523     -0.035482
      5.80039     10.46111      0.31642         0.003063     -0.007171     -0.041800
      5.80039     12.39458     12.62092         0.001766      0.013869      0.041359
      3.89659     18.24674     15.34673         0.011732      0.001304     -0.016901
      3.90432      4.60893     13.99574        -0.000568     -0.005014      0.010543
      5.83101     18.24579      0.32874         0.001440      0.019936      0.003427
      5.83789      4.60882     12.60889         0.003255     -0.012764     -0.006846
      3.87324      6.58713     15.34296         0.000287     -0.002524     -0.001855
      3.87179     16.26689     14.00187        -0.010028      0.006390      0.008811
      5.80480      6.58567      0.33246         0.001315      0.008488     -0.005636
      5.80390     16.26760     12.60854        -0.001594     -0.006050     -0.002419
      3.86693     14.32804     15.35526         0.002108     -0.030797      0.052633
      3.86693      8.52765     13.98809         0.005367      0.021332     -0.037014
      5.80039     14.32804      0.31642         0.000524     -0.024114     -0.057191
      5.80039      8.52765     12.62092         0.001032      0.008872      0.042831
      7.50191     24.89683      8.57171        -0.014526      0.049923     -0.014664
      0.12075      3.29453      4.12826        -0.010372      0.009614      0.003815
      2.05798      3.30677      0.59473        -0.033418      0.000032     -0.005236
      0.12177      3.30179      9.60619        -0.025935      0.009577      0.019088
      2.05147      3.30797      6.05618        -0.015472      0.001359      0.006496
      0.11740      3.30817     15.07771        -0.016677      0.000262      0.004832
      2.05325      3.30324     11.53359        -0.007475      0.002163     -0.004491
      3.98357      3.30015      4.14195        -0.007710      0.012104     -0.000604
      5.91629      3.30496      0.59126        -0.007736      0.007890      0.007509
      3.98334      3.29820      9.60409        -0.000518      0.009819      0.006769
      5.92311      3.30853      6.05545        -0.007640      0.003818      0.014966
      3.98742      3.30425     15.07283        -0.025451      0.005942      0.011008
      5.92246      3.30487     11.53069        -0.006169      0.007298      0.002976
      0.11145     19.55265      3.32973        -0.006556     -0.018509      0.010687
      2.04950     19.54462      6.87416        -0.006567      0.004571     -0.007749
      0.10860     19.55342      8.80593         0.007286     -0.010136      0.008445
      2.04592     19.54785     12.34046        -0.007473     -0.014917     -0.005358
      0.10744     19.54469     14.26034        -0.010656     -0.016173      0.007176
      2.04188     19.54758      1.40682        -0.010520     -0.015906     -0.014721
      3.97329     19.55128      3.32484        -0.009107     -0.016570      0.004322
      5.91125     19.55038      6.87165        -0.007789     -0.016803     -0.019501
      3.97733     19.54927      8.79723        -0.007242     -0.015856      0.000224
      5.90920     19.55270     12.33863        -0.002865     -0.017511     -0.010225
      3.97720     19.54805     14.26536        -0.014303     -0.014498      0.005640
      5.91274     19.54746      1.41058        -0.013302     -0.021168     -0.024374
      7.09426      3.21309      4.77553         0.010858      0.014728      0.010428
      1.29629      3.22565     -0.05150         0.014283      0.006978     -0.002601
      7.09815      3.23027     10.26019         0.022970      0.001998     -0.022540
      1.29088      3.22916      5.40812         0.012283      0.002780     -0.003587
      7.09148      3.23334     15.72786         0.016624     -0.002086     -0.005365
      1.29720      3.22700     10.87990         0.003195      0.001976      0.007205
      3.22695      3.22566      4.79698         0.009335      0.009181     -0.022551
      5.15802      3.23007     -0.06075         0.014506      0.003869      0.006945
      3.22682      3.22481     10.25769         0.012080      0.004074     -0.009860
      5.16282      3.23270      5.40658        -0.003417      0.000454     -0.001928
      3.22956      3.22770     15.72506         0.014976      0.007670     -0.014645
      5.16330      3.22275     10.88200         0.003667      0.009884      0.000816
      7.08460     19.62689      2.68096         0.006026     -0.000017     -0.008137
      1.28970     19.62894      7.52014        -0.014590      0.000535      0.015590
      7.08487     19.62703      8.15542        -0.004582     -0.000655     -0.018921
      1.28478     19.62522     12.98768         0.005292     -0.001826      0.006280
      7.08248     19.61493     13.60841         0.010107      0.010223      0.005900
      1.28175     19.62484      2.05622         0.011448     -0.005389     -0.003108
      3.21442     19.62469      2.67272         0.013889     -0.004192      0.010237
      5.15033     19.62191      7.51979         0.006223      0.006022      0.012674
      3.21954     19.62188      8.14441         0.008996      0.003963      0.008149
      5.15042     19.62670     12.98925         0.003124      0.002534      0.005411
      3.21707     19.62193     13.61574         0.012099      0.000496      0.000504
      5.15112     19.62476      2.05810         0.005887     -0.004062     -0.001210
      6.97687     26.96918     10.41151        -0.030769     -0.030312      0.022986
      5.39497     26.28554     10.88510        -0.010673     -0.012162     -0.004905
      6.81896     26.05578     11.93451         0.001468     -0.007254      0.010480
      6.65236     23.60685     11.84967         0.003290      0.002640      0.009992
      5.22012     23.63400     10.78670         0.000101      0.008664     -0.004145
      6.70615     22.78559     10.26856        -0.027970      0.028533      0.022195
      6.60646     27.12403      7.09413        -0.003157      0.011655      0.003372
      6.13720     26.35288      5.55748        -0.004006      0.005243     -0.020028
      4.95556     26.47236      6.88864         0.001986     -0.006000      0.001550
      4.77128     23.83124      6.77579         0.007674      0.004804      0.000260
      5.96460     23.90061      5.45180        -0.001982     -0.001088     -0.037554
      6.31511     22.94156      6.91129        -0.011018     -0.000061     -0.002164
      0.63795     26.11098      8.53080        -0.004797     -0.004693     -0.001544
      0.46365     23.58391      8.43436         0.002828     -0.028384     -0.005569
      6.85028     24.88280     10.17704         0.005730     -0.009554      0.021045
      6.50834     25.02370      7.15650         0.026843     -0.020917      0.011530
      6.48767     26.10001     10.88016         0.040414      0.064981     -0.046892
      6.32794     23.67711     10.79449         0.023940     -0.072822     -0.045881
      6.02565     26.29868      6.65645        -0.008851     -0.003329      0.018550
      5.85634     23.87510      6.55148         0.002838      0.003998      0.050422
 -----------------------------------------------------------------------------------
    total drift:                               -0.011218      0.156110      0.085250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8085208243 eV

  energy  without entropy=     -902.8969457059  energy(sigma->0) =     -902.83799578
 
 d Force = 0.2012796E-03[ 0.504E-05, 0.398E-03]  d Energy = 0.1964233E-03 0.486E-05
 d Force =-0.1819989E+01[-0.182E+01,-0.182E+01]  d Ewald  =-0.1819990E+01 0.779E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  167(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3728507E-04  (-0.6663258E-01)
 number of electron     595.9999723 magnetization 
 augmentation part       -4.7304063 magnetization 

  free energy =  -0.902808555970E+03  energy without entropy=  -0.902895859474E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  167(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1097227E-02  (-0.1342764E-02)
 number of electron     595.9999723 magnetization 
 augmentation part       -4.7264773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9027
  0.9027

  free energy =  -0.902809653197E+03  energy without entropy=  -0.902900753984E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  167(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.3422019E-04  (-0.8270652E-04)
 number of electron     595.9999723 magnetization 
 augmentation part       -4.7309986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8515
  1.2837  0.4193

  free energy =  -0.902809687418E+03  energy without entropy=  -0.902893160496E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  167(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1899081E-03  (-0.3682667E-04)
 number of electron     595.9999723 magnetization 
 augmentation part       -4.7270161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2044
  2.3027  0.9899  0.3204

  free energy =  -0.902809497510E+03  energy without entropy=  -0.902899749435E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  167(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1312578E-04  (-0.2215301E-04)
 number of electron     595.9999723 magnetization 
 augmentation part       -4.7272428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1298
  2.3076  0.9457  0.9457  0.3200

  free energy =  -0.902809484384E+03  energy without entropy=  -0.902897860482E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  167(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.1235654E-05  (-0.4396261E-05)
 number of electron     595.9999723 magnetization 
 augmentation part       -4.7272428 magnetization 

  free energy =  -0.902809485619E+03  energy without entropy=  -0.902897837182E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6383       2 -87.6379       3 -87.6369       4 -87.6376       5 -88.0162
       6 -88.0169       7 -88.0174       8 -88.0151       9 -87.6257      10 -87.6236
      11 -87.6231      12 -87.6225      13 -87.6475      14 -87.6494      15 -87.6457
      16 -87.6473      17 -87.6391      18 -87.6390      19 -87.6388      20 -87.6375
      21 -88.0139      22 -88.0200      23 -88.0135      24 -88.0188      25 -87.6236
      26 -87.6248      27 -87.6229      28 -87.6223      29 -87.6494      30 -87.6479
      31 -87.6483      32 -87.6465      33 -87.6373      34 -87.6372      35 -87.6376
      36 -87.6383      37 -88.0164      38 -88.0138      39 -88.0169      40 -88.0153
      41 -87.6235      42 -87.6219      43 -87.6233      44 -87.6226      45 -87.6454
      46 -87.6480      47 -87.6460      48 -87.6499      49 -87.6385      50 -87.6384
      51 -87.6379      52 -87.6380      53 -88.0181      54 -88.0192      55 -88.0198
      56 -88.0174      57 -87.6240      58 -87.6230      59 -87.6220      60 -87.6216
      61 -87.6479      62 -87.6479      63 -87.6467      64 -87.6467      65 -87.6391
      66 -87.6386      67 -87.6385      68 -87.6388      69 -88.0145      70 -88.0200
      71 -88.0163      72 -88.0175      73 -87.6249      74 -87.6229      75 -87.6223
      76 -87.6252      77 -87.6478      78 -87.6475      79 -87.6481      80 -87.6460
      81 -87.6378      82 -87.6379      83 -87.6380      84 -87.6384      85 -88.0165
      86 -88.0165      87 -88.0181      88 -88.0174      89 -87.6244      90 -87.6227
      91 -87.6243      92 -87.6236      93 -87.6456      94 -87.6478      95 -87.6458
      96 -87.6485      97 -86.2545      98 -74.8190      99 -74.8154     100 -74.8203
     101 -74.8223     102 -74.8048     103 -74.8176     104 -74.8156     105 -74.8142
     106 -74.8169     107 -74.8130     108 -74.8170     109 -74.8287     110 -74.8133
     111 -74.8203     112 -74.8116     113 -74.8106     114 -74.8071     115 -74.8133
     116 -74.8133     117 -74.8208     118 -74.8083     119 -74.8225     120 -74.8110
     121 -74.8159     122 -38.2068     123 -38.2060     124 -38.2037     125 -38.2079
     126 -38.1896     127 -38.2084     128 -38.1883     129 -38.1931     130 -38.2068
     131 -38.1945     132 -38.2081     133 -38.2199     134 -38.1939     135 -38.2206
     136 -38.2115     137 -38.2022     138 -38.1910     139 -38.1977     140 -38.1933
     141 -38.2117     142 -38.1932     143 -38.2085     144 -38.1988     145 -38.1994
     146 -35.0203     147 -34.7197     148 -34.7936     149 -34.7873     150 -34.7054
     151 -34.9974     152 -35.0184     153 -34.7899     154 -34.7208     155 -34.7097
     156 -34.7800     157 -35.0044     158 -33.5156     159 -33.5161     160 -66.0652
     161 -66.0582     162 -52.1455     163 -52.1321     164 -52.1351     165 -52.1278
 
 
 
 E-fermi :   2.2630     XC(G=0):  -6.8020     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4967      2.00000
      2     -19.4944      2.00000
      3     -19.4686      2.00000
      4     -19.4661      2.00000
      5     -19.4646      2.00000
      6     -19.4624      2.00000
      7     -19.0156      2.00000
      8     -19.0143      2.00000
      9     -19.0103      2.00000
     10     -19.0100      2.00000
     11     -19.0092      2.00000
     12     -19.0084      2.00000
     13     -19.0076      2.00000
     14     -19.0065      2.00000
     15     -19.0060      2.00000
     16     -19.0038      2.00000
     17     -19.0018      2.00000
     18     -19.0007      2.00000
     19     -18.6019      2.00000
     20     -18.5998      2.00000
     21     -18.5958      2.00000
     22     -18.5939      2.00000
     23     -18.5576      2.00000
     24     -18.5557      2.00000
     25     -15.4794      2.00000
     26     -15.2310      2.00000
     27     -10.5668      2.00000
     28     -10.5012      2.00000
     29     -10.2336      2.00000
     30      -9.9002      2.00000
     31      -9.7640      2.00000
     32      -9.7637      2.00000
     33      -9.4504      2.00000
     34      -9.4502      2.00000
     35      -9.4355      2.00000
     36      -9.0308      2.00000
     37      -9.0300      2.00000
     38      -8.9197      2.00000
     39      -8.7722      2.00000
     40      -8.6107      2.00000
     41      -8.6099      2.00000
     42      -8.3937      2.00000
     43      -8.3934      2.00000
     44      -8.3473      2.00000
     45      -8.2790      2.00000
     46      -8.2768      2.00000
     47      -8.2571      2.00000
     48      -8.2556      2.00000
     49      -8.1344      2.00000
     50      -8.1178      2.00000
     51      -8.1169      2.00000
     52      -8.1149      2.00000
     53      -8.1145      2.00000
     54      -8.1047      2.00000
     55      -8.1038      2.00000
     56      -8.0373      2.00000
     57      -8.0336      2.00000
     58      -8.0188      2.00000
     59      -8.0174      2.00000
     60      -8.0164      2.00000
     61      -8.0163      2.00000
     62      -8.0140      2.00000
     63      -8.0130      2.00000
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    260      -0.5196      2.00000
    261      -0.5193      2.00000
    262      -0.5190      2.00000
    263      -0.5013      2.00000
    264      -0.5007      2.00000
    265      -0.5004      2.00000
    266      -0.5001      2.00000
    267      -0.3768      2.00000
    268      -0.3765      2.00000
    269      -0.2517      2.00000
    270      -0.2510      2.00000
    271      -0.2507      2.00000
    272      -0.2503      2.00000
    273      -0.1546      2.00000
    274      -0.1542      2.00000
    275      -0.0909      2.00000
    276      -0.0903      2.00000
    277      -0.0611      2.00000
    278      -0.0609      2.00000
    279       0.0267      2.00000
    280       0.0276      2.00000
    281       0.0280      2.00000
    282       0.0295      2.00000
    283       0.1062      2.00000
    284       0.1082      2.00000
    285       0.1083      2.00000
    286       0.1100      2.00000
    287       0.4332      2.00000
    288       0.4342      2.00000
    289       0.4347      2.00000
    290       0.4360      2.00000
    291       0.6058      2.00000
    292       0.6066      2.00000
    293       0.6067      2.00000
    294       0.6075      2.00000
    295       0.6528      2.00000
    296       0.6539      2.00000
    297       1.4821      2.00000
    298       2.1042      1.97700
    299       2.5052     -0.07085
    300       2.5064     -0.07090
    301       2.7696     -0.00200
    302       2.7699     -0.00198
    303       3.0217     -0.00000
    304       3.0234     -0.00000
    305       3.3188     -0.00000
    306       3.3197     -0.00000
    307       3.3276     -0.00000
    308       3.3282     -0.00000
    309       3.3287     -0.00000
    310       3.3292     -0.00000
    311       3.4271     -0.00000
    312       3.4274     -0.00000
    313       3.4275     -0.00000
    314       3.4282     -0.00000
    315       3.6490     -0.00000
    316       3.6494     -0.00000
    317       3.6696     -0.00000
    318       3.6707     -0.00000
    319       3.6710     -0.00000
    320       3.6724     -0.00000
    321       3.6993     -0.00000
    322       3.7008     -0.00000
    323       3.7032     -0.00000
    324       3.7051     -0.00000
    325       3.7845     -0.00000
    326       3.7855     -0.00000
    327       3.7873     -0.00000
    328       3.7878     -0.00000
    329       4.0723     -0.00000
    330       4.0733     -0.00000
    331       4.0750     -0.00000
    332       4.0755     -0.00000
    333       4.1188     -0.00000
    334       4.1217     -0.00000
    335       4.2151     -0.00000
    336       4.2162     -0.00000
    337       4.2289     -0.00000
    338       4.2293     -0.00000
    339       4.4033     -0.00000
    340       4.4047     -0.00000
    341       4.4058     -0.00000
    342       4.4084     -0.00000
    343       4.5009     -0.00000
    344       4.5015     -0.00000
    345       4.5022     -0.00000
    346       4.5028     -0.00000
    347       4.5037     -0.00000
    348       4.5044     -0.00000
    349       4.5546     -0.00000
    350       4.5552     -0.00000
    351       4.5559     -0.00000
    352       4.5572     -0.00000
    353       4.5963     -0.00000
    354       4.5978     -0.00000
    355       4.8330     -0.00000
    356       4.8341     -0.00000
    357       4.8345     -0.00000
    358       4.8349     -0.00000
    359       4.9631     -0.00000
    360       4.9633     -0.00000
    361       5.0030     -0.00000
    362       5.0032     -0.00000
    363       5.0034     -0.00000
    364       5.0038     -0.00000
    365       5.0076     -0.00000
    366       5.0087     -0.00000
    367       5.1352     -0.00000
    368       5.1356     -0.00000
    369       5.1367     -0.00000
    370       5.1376     -0.00000
    371       5.1551     -0.00000
    372       5.1568     -0.00000
    373       5.3233     -0.00000
    374       5.3238     -0.00000
    375       5.3667     -0.00000
    376       5.3674     -0.00000
    377       5.3675     -0.00000
    378       5.3684     -0.00000
    379       5.4234     -0.00000
    380       5.4242     -0.00000
    381       5.4252     -0.00000
    382       5.4262     -0.00000
    383       5.6584     -0.00000
    384       5.6592     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.861  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.933   0.000   0.000
  0.000   0.000   0.000   4.255   0.000   0.000   7.933   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.933   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.933   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23706.42299-33633.37887 23881.23615    44.26042   -44.76749    95.87979
  Hartree 30545.56073-24476.20332 29677.82345    29.27348   -44.12335    70.27094
  E(xc)   -2173.60559 -2177.00873 -2170.82061     0.05785     0.02838     0.05929
  Local  -61672.37736 50602.88463-60900.80396   -71.32877    90.04770  -164.51893
  n-local  2965.91685  2971.81671  2980.84327     0.33421     0.12802     0.49647
  augment  -398.47818  -385.44868  -397.45370    -0.08308    -0.04660    -0.06066
  Kinetic  6758.34767  6813.22328  6616.01176    -2.20896    -1.20321    -2.18080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.8618841    -21.7639722    -50.8126394      0.3051569      0.0634526     -0.0539117
  in kB       -2.6001347     -9.6537663    -22.5387784      0.1353573      0.0281455     -0.0239134
  external PRESSURE =     -11.5975598 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.269E-02 0.277E+02 0.170E+01   -.225E-02 -.276E+02 -.173E+01   0.185E-02 -.507E-01 0.617E-01   -.177E-04 -.601E-04 -.151E-03
   -.552E-02 -.160E+02 0.175E+01   0.468E-02 0.159E+02 -.172E+01   0.205E-02 0.586E-01 -.637E-01   -.529E-04 -.648E-04 -.715E-05
   0.275E-02 0.276E+02 0.158E+01   -.394E-02 -.275E+02 -.154E+01   0.246E-02 -.531E-01 -.725E-01   -.121E-04 -.409E-04 -.696E-04
   -.502E-03 -.164E+02 0.879E+00   -.485E-03 0.163E+02 -.912E+00   0.188E-02 0.612E-01 0.654E-01   -.316E-04 -.228E-03 -.470E-04
   0.140E+01 -.148E+03 -.359E+02   -.141E+01 0.147E+03 0.372E+02   0.137E-01 0.138E+01 -.131E+01   -.655E-03 -.146E-02 0.517E-03
   0.252E+01 0.163E+03 0.589E+02   -.250E+01 -.162E+03 -.602E+02   -.230E-01 -.135E+01 0.133E+01   -.105E-02 0.171E-02 -.471E-03
   0.232E+01 -.142E+03 0.653E+02   -.231E+01 0.140E+03 -.666E+02   -.478E-03 0.140E+01 0.132E+01   -.684E-03 -.186E-02 -.130E-02
   0.272E+01 0.167E+03 -.472E+02   -.272E+01 -.165E+03 0.485E+02   0.578E-02 -.138E+01 -.132E+01   -.711E-03 0.143E-02 -.344E-03
   0.158E+00 0.109E+03 0.657E+01   -.140E+00 -.109E+03 -.707E+01   -.124E-01 0.321E+00 0.490E+00   -.376E-03 0.153E-03 0.203E-04
   0.119E+00 -.100E+03 0.396E+01   -.941E-01 0.101E+03 -.344E+01   -.297E-01 -.317E+00 -.524E+00   -.435E-03 0.892E-03 0.225E-03
   0.184E+00 0.106E+03 0.183E+01   -.165E+00 -.107E+03 -.131E+01   -.237E-01 0.310E+00 -.525E+00   -.238E-03 0.540E-03 0.176E-03
   0.211E+00 -.103E+03 0.506E+01   -.191E+00 0.103E+03 -.560E+01   -.334E-01 -.294E+00 0.546E+00   -.119E-03 0.803E-03 -.309E-04
   -.237E-01 -.586E+02 0.355E+01   0.140E-01 0.585E+02 -.351E+01   0.963E-02 0.818E-01 -.752E-02   -.207E-03 0.115E-03 0.997E-05
   0.590E-01 0.716E+02 0.201E+01   -.626E-01 -.715E+02 -.207E+01   0.774E-02 -.982E-01 0.277E-01   -.107E-03 -.699E-06 0.100E-03
   0.471E-02 -.569E+02 0.354E+01   -.119E-01 0.568E+02 -.356E+01   0.736E-02 0.394E-01 -.253E-01   -.113E-03 0.664E-04 0.111E-03
   0.319E-01 0.721E+02 0.941E+00   -.455E-01 -.720E+02 -.905E+00   0.159E-01 -.569E-01 0.432E-02   -.588E-04 0.181E-03 -.376E-04
   -.706E-02 0.276E+02 -.822E+00   0.614E-02 -.276E+02 0.792E+00   0.360E-02 -.612E-01 0.631E-01   -.485E-04 -.640E-04 0.426E-04
   -.551E-02 -.140E+02 0.179E+00   0.636E-02 0.140E+02 -.149E+00   0.882E-03 0.589E-01 -.602E-01   -.224E-04 0.268E-03 0.121E-03
   -.927E-02 0.277E+02 -.142E+01   0.738E-02 -.277E+02 0.145E+01   0.296E-02 -.640E-01 -.612E-01   0.412E-05 0.592E-04 0.365E-04
   -.423E-02 -.143E+02 0.115E+01   0.418E-02 0.142E+02 -.119E+01   0.109E-02 0.590E-01 0.720E-01   -.228E-04 0.786E-04 0.775E-04
   0.341E+00 -.131E+03 -.576E+02   -.345E+00 0.129E+03 0.589E+02   0.104E-02 0.136E+01 -.132E+01   -.228E-03 -.100E-02 0.322E-03
   0.196E+01 0.150E+03 0.517E+02   -.196E+01 -.148E+03 -.530E+02   -.237E-02 -.140E+01 0.132E+01   -.419E-03 0.469E-03 0.574E-04
   0.156E+01 -.139E+03 0.385E+02   -.156E+01 0.138E+03 -.399E+02   -.573E-02 0.139E+01 0.131E+01   -.219E-03 -.204E-03 0.267E-03
   0.225E+01 0.152E+03 -.467E+02   -.222E+01 -.150E+03 0.480E+02   -.317E-01 -.142E+01 -.133E+01   -.491E-03 0.115E-02 0.835E-03
   0.220E+00 0.105E+03 0.105E-01   -.189E+00 -.105E+03 -.520E+00   -.316E-01 0.318E+00 0.516E+00   -.356E-03 0.234E-03 -.165E-03
   -.790E-01 -.889E+02 -.130E+01   0.110E+00 0.892E+02 0.183E+01   -.336E-01 -.306E+00 -.526E+00   -.129E-03 -.218E-03 0.220E-03
   0.140E+00 0.106E+03 -.576E+01   -.122E+00 -.107E+03 0.628E+01   -.214E-01 0.346E+00 -.535E+00   -.101E-03 0.118E-03 0.220E-03
   0.131E+00 -.907E+02 0.623E+01   -.108E+00 0.910E+02 -.677E+01   -.289E-01 -.279E+00 0.542E+00   -.333E-03 0.181E-04 0.239E-03
   -.436E-01 -.553E+02 -.169E+01   0.317E-01 0.552E+02 0.173E+01   0.928E-02 0.716E-01 0.103E-02   -.989E-04 0.614E-03 -.131E-03
   -.103E-01 0.690E+02 0.118E+00   -.755E-02 -.689E+02 -.169E+00   0.189E-01 -.811E-01 0.185E-01   -.127E-03 -.250E-03 0.194E-03
   -.398E-02 -.564E+02 -.284E+01   0.102E-02 0.563E+02 0.281E+01   0.561E-02 0.480E-01 -.154E-01   -.919E-04 0.418E-03 -.891E-04
   0.836E-01 0.693E+02 0.110E+01   -.772E-01 -.692E+02 -.106E+01   0.156E-02 -.636E-01 -.810E-03   -.235E-04 -.722E-04 -.263E-04
   -.129E-02 0.279E+02 -.967E+00   -.146E-02 -.278E+02 0.932E+00   0.375E-02 -.571E-01 0.760E-01   -.180E-04 -.902E-04 0.323E-04
   -.510E-02 -.157E+02 -.186E+01   0.401E-02 0.157E+02 0.190E+01   0.239E-02 0.611E-01 -.723E-01   -.217E-04 0.745E-04 -.263E-04
   -.676E-03 0.279E+02 -.579E-01   0.849E-03 -.278E+02 0.923E-01   0.242E-02 -.483E-01 -.734E-01   -.120E-04 0.312E-04 0.649E-05
   -.101E-01 -.151E+02 -.212E+01   0.903E-02 0.151E+02 0.209E+01   0.200E-02 0.584E-01 0.708E-01   -.197E-04 0.975E-04 -.354E-04
   0.205E+01 -.160E+03 -.605E+02   -.204E+01 0.158E+03 0.618E+02   -.190E-02 0.141E+01 -.129E+01   -.132E-03 -.345E-03 0.919E-04
   0.225E+01 0.163E+03 0.435E+02   -.224E+01 -.162E+03 -.448E+02   -.147E-01 -.137E+01 0.128E+01   -.184E-04 0.652E-03 0.441E-03
   0.246E+01 -.162E+03 0.506E+02   -.245E+01 0.161E+03 -.519E+02   -.130E-01 0.141E+01 0.131E+01   -.269E-03 -.130E-03 0.306E-03
   0.248E+01 0.159E+03 -.604E+02   -.245E+01 -.157E+03 0.617E+02   -.181E-01 -.141E+01 -.131E+01   -.543E-04 0.656E-03 0.859E-04
   0.245E+00 0.112E+03 -.266E+00   -.212E+00 -.112E+03 -.267E+00   -.278E-01 0.328E+00 0.530E+00   -.193E-03 0.523E-04 0.106E-03
   0.590E-01 -.993E+02 -.874E+01   -.400E-01 0.996E+02 0.929E+01   -.273E-01 -.301E+00 -.541E+00   -.105E-03 -.837E-04 -.100E-03
   0.223E+00 0.112E+03 -.213E+01   -.202E+00 -.113E+03 0.266E+01   -.164E-01 0.302E+00 -.529E+00   -.374E-03 0.158E-03 -.260E-03
   0.366E-01 -.958E+02 -.543E+01   -.172E-01 0.962E+02 0.489E+01   -.194E-01 -.305E+00 0.552E+00   -.402E-03 -.131E-03 -.348E-03
   0.666E-02 -.609E+02 -.227E+01   -.131E-01 0.608E+02 0.230E+01   0.648E-02 0.473E-01 0.242E-01   -.677E-04 0.270E-03 -.234E-03
   0.107E-01 0.715E+02 -.195E+01   -.200E-01 -.714E+02 0.191E+01   0.915E-02 -.768E-01 0.219E-02   -.180E-03 -.127E-03 0.109E-03
   0.141E-01 -.615E+02 -.116E+00   -.208E-01 0.614E+02 0.852E-01   0.734E-02 0.525E-01 -.270E-01   -.988E-04 -.132E-03 -.261E-03
   0.973E-02 0.707E+02 -.239E+01   -.161E-01 -.706E+02 0.244E+01   0.981E-02 -.960E-01 -.331E-02   -.175E-04 0.443E-04 0.927E-04
   0.492E-04 0.277E+02 0.170E+01   -.156E-02 -.276E+02 -.173E+01   0.276E-02 -.499E-01 0.619E-01   0.130E-04 -.974E-04 -.121E-03
   0.533E-02 -.160E+02 0.175E+01   -.627E-02 0.159E+02 -.172E+01   0.155E-02 0.589E-01 -.632E-01   0.278E-04 -.146E-03 -.533E-04
   -.345E-03 0.276E+02 0.158E+01   -.370E-03 -.276E+02 -.154E+01   0.235E-02 -.520E-01 -.704E-01   0.671E-06 -.604E-04 -.803E-04
   0.106E-02 -.163E+02 0.883E+00   -.723E-03 0.163E+02 -.913E+00   0.128E-02 0.588E-01 0.652E-01   0.155E-04 -.750E-04 -.191E-04
   0.347E+01 -.149E+03 -.362E+02   -.348E+01 0.148E+03 0.376E+02   0.889E-02 0.141E+01 -.131E+01   0.381E-03 0.114E-03 -.631E-03
   0.288E+01 0.164E+03 0.592E+02   -.287E+01 -.163E+03 -.606E+02   -.201E-01 -.140E+01 0.135E+01   0.116E-02 -.134E-03 0.459E-03
   0.313E+01 -.139E+03 0.661E+02   -.310E+01 0.137E+03 -.674E+02   -.270E-01 0.138E+01 0.134E+01   0.414E-03 0.149E-02 0.810E-03
   0.263E+01 0.167E+03 -.474E+02   -.263E+01 -.166E+03 0.488E+02   -.519E-02 -.139E+01 -.132E+01   0.362E-03 0.537E-03 -.999E-04
   0.213E+00 0.109E+03 0.659E+01   -.203E+00 -.109E+03 -.710E+01   -.640E-02 0.311E+00 0.526E+00   0.380E-03 0.772E-03 0.134E-03
   0.375E+00 -.100E+03 0.388E+01   -.350E+00 0.101E+03 -.335E+01   -.348E-01 -.318E+00 -.525E+00   0.322E-03 0.882E-03 -.136E-03
   0.289E+00 0.106E+03 0.180E+01   -.260E+00 -.107E+03 -.127E+01   -.262E-01 0.330E+00 -.534E+00   0.138E-03 0.482E-04 0.424E-04
   0.261E+00 -.103E+03 0.514E+01   -.242E+00 0.103E+03 -.567E+01   -.196E-01 -.306E+00 0.543E+00   0.150E-04 0.693E-03 0.148E-03
   0.595E-01 -.586E+02 0.353E+01   -.655E-01 0.585E+02 -.348E+01   0.628E-02 0.777E-01 -.516E-02   0.657E-04 -.129E-03 0.130E-03
   0.913E-01 0.715E+02 0.207E+01   -.852E-01 -.714E+02 -.212E+01   0.311E-02 -.631E-01 0.964E-02   0.679E-04 0.281E-04 0.162E-03
   0.431E-01 -.568E+02 0.349E+01   -.490E-01 0.567E+02 -.353E+01   0.639E-02 0.477E-01 -.123E-01   0.138E-03 0.325E-04 0.160E-04
   0.383E-02 0.720E+02 0.999E+00   -.205E-01 -.719E+02 -.949E+00   0.168E-01 -.587E-01 -.758E-02   0.713E-04 -.753E-04 -.627E-04
   0.840E-02 0.276E+02 -.824E+00   -.782E-02 -.276E+02 0.795E+00   0.175E-02 -.622E-01 0.644E-01   0.412E-04 0.650E-05 0.275E-04
   0.650E-02 -.141E+02 0.177E+00   -.787E-02 0.140E+02 -.147E+00   0.212E-02 0.551E-01 -.613E-01   0.185E-04 0.205E-03 0.140E-03
   0.644E-02 0.277E+02 -.142E+01   -.902E-02 -.277E+02 0.145E+01   0.394E-02 -.586E-01 -.639E-01   0.810E-05 -.772E-04 0.527E-04
   0.438E-02 -.143E+02 0.116E+01   -.594E-02 0.142E+02 -.119E+01   0.223E-02 0.631E-01 0.690E-01   0.713E-05 0.119E-03 0.709E-04
   0.468E+01 -.134E+03 -.580E+02   -.467E+01 0.132E+03 0.593E+02   -.344E-02 0.139E+01 -.131E+01   0.303E-03 -.742E-03 0.173E-03
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 -----------------------------------------------------------------------------------------------
   0.466E+03 -.104E+00 -.160E+01   0.412E-12 0.711E-12 -.213E-12   -.466E+03 0.245E+00 0.168E+01   -.599E-01 0.585E-03 -.629E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002300     -0.003296      0.033771
      0.00000     12.39458      3.05075         0.001187      0.014431     -0.034342
      1.93346     10.46111      5.78509         0.001283     -0.012863     -0.036249
      1.93346     12.39458      1.68358         0.000888      0.016493      0.032725
      0.03121     18.24666      4.40533         0.000552      0.002437      0.010938
      0.03683      4.60563      3.06020        -0.000574     -0.003869     -0.022722
      1.96373     18.24248      5.79431         0.008752      0.008457      0.000318
      1.97027      4.60980      1.67252         0.005065     -0.013709      0.009095
      0.00878      6.58473      4.40579         0.004811      0.016972     -0.006495
      0.00296     16.26735      3.06226        -0.005536     -0.007565     -0.000828
      1.94462      6.58938      5.79589        -0.004848     -0.012182     -0.004011
      1.93704     16.26590      1.67009        -0.013098      0.006620      0.008693
      0.00000     14.32804      4.41792        -0.000266     -0.010356      0.034530
      0.00000      8.52765      3.05075         0.004057      0.005817     -0.031682
      1.93346     14.32804      5.78509         0.000089     -0.036323     -0.048979
      1.93346      8.52765      1.68358         0.002270      0.029522      0.040544
      0.00000     10.46111      9.88659         0.002652     -0.015622      0.033354
      0.00000     12.39458      8.51942         0.001737      0.013550     -0.030895
      1.93346     10.46111     11.25376         0.001090     -0.015949     -0.030041
      1.93346     12.39458      7.15225         0.001040      0.015389      0.032545
      0.02980     18.24431      9.87743        -0.003838      0.000717      0.011012
      0.04072      4.60608      8.52856        -0.007011      0.000383     -0.013984
      1.96406     18.24277     11.26454        -0.000110      0.010558     -0.013477
      1.97234      4.60932      7.13777        -0.000389     -0.007595      0.007967
      0.00422      6.58500      9.87201        -0.000073      0.010434      0.006420
      0.00285     16.26689      8.53110        -0.002939      0.002001      0.000765
      1.93794      6.58605     11.26627        -0.003099      0.006172     -0.015268
      1.93713     16.26471      7.14029        -0.006196      0.014418     -0.000054
      0.00000     14.32804      9.88659        -0.002741     -0.021773      0.039574
      0.00000      8.52765      8.51942         0.000986      0.006973     -0.032462
      1.93346     14.32804     11.25376         0.002579     -0.033529     -0.042652
      1.93346      8.52765      7.15225         0.007935      0.032712      0.038132
      0.00000     10.46111     15.35526         0.001015     -0.013170      0.039823
      0.00000     12.39458     13.98809         0.001306      0.017372     -0.033871
      1.93346     10.46111      0.31642         0.002599     -0.005008     -0.039498
      1.93346     12.39458     12.62092         0.000949      0.011947      0.040045
      0.02850     18.24500     15.34337         0.004816      0.001472      0.001329
      0.03619      4.61056     13.99868         0.000606     -0.002875     -0.009948
      1.96231     18.24473      0.32722        -0.000700      0.017076     -0.012109
      1.96970      4.60796     12.60957         0.006215     -0.007680      0.012097
      0.00398      6.58779     15.34474         0.004576      0.005059     -0.004106
      0.00420     16.26573     14.00036        -0.008358      0.004672      0.004172
      1.93902      6.58884      0.32871         0.003752     -0.008441      0.002227
      1.93834     16.26524     12.60869        -0.000308      0.007434      0.008551
      0.00000     14.32804     15.35526        -0.000021     -0.032148      0.051398
      0.00000      8.52765     13.98809        -0.000279      0.019098     -0.032681
      1.93346     14.32804      0.31642         0.000520     -0.025265     -0.058211
      1.93346      8.52765     12.62092         0.003453      0.004417      0.045543
      3.86693     10.46111      4.41792         0.001290     -0.003562      0.034602
      3.86693     12.39458      3.05075         0.000658      0.014577     -0.034776
      5.80039     10.46111      5.78509         0.001657     -0.013583     -0.038200
      5.80039     12.39458      1.68358         0.001658      0.016787      0.033963
      3.89601     18.24803      4.40364         0.004961     -0.001573      0.007211
      3.90304      4.60237      3.06226        -0.000940      0.014560     -0.003044
      5.83056     18.24756      5.79126        -0.000152     -0.002699      0.002616
      5.83579      4.60505      1.67348        -0.003759     -0.001381      0.005439
      3.87758      6.58561      4.40192         0.004024      0.001792      0.014025
      3.87032     16.26717      3.06284        -0.009173     -0.002439     -0.002346
      5.80891      6.58664      5.79880         0.002814      0.005847     -0.008965
      5.80292     16.26635      1.66992        -0.000794      0.002369      0.008118
      3.86693     14.32804      4.41792         0.000404     -0.013155      0.036983
      3.86693      8.52765      3.05075         0.009264      0.024439     -0.043602
      5.80039     14.32804      5.78509         0.000677     -0.028443     -0.050570
      5.80039      8.52765      1.68358         0.000205      0.026712      0.041499
      3.86693     10.46111      9.88659         0.002394     -0.017013      0.034410
      3.86693     12.39458      8.51942         0.000787      0.013667     -0.030943
      5.80039     10.46111     11.25376         0.001384     -0.016503     -0.030804
      5.80039     12.39458      7.15225         0.000700      0.017022      0.035609
      3.89631     18.24530      9.87514         0.001276     -0.004084      0.003320
      3.90513      4.60241      8.52675         0.008399      0.007909     -0.006529
      5.82913     18.24499     11.26384         0.002372      0.001698     -0.011724
      5.84082      4.60641      7.14014        -0.003673      0.001633      0.006744
      3.87095      6.58337      9.87026        -0.002076      0.007550      0.008526
      3.87141     16.26671      8.53164        -0.003480     -0.002082     -0.003168
      5.80384      6.58700     11.26574         0.002761      0.001139     -0.016824
      5.80401     16.26813      7.13667        -0.009225      0.003716      0.010873
      3.86693     14.32804      9.88659         0.002920     -0.026032      0.040196
      3.86693      8.52765      8.51942         0.000694      0.005315     -0.031781
      5.80039     14.32804     11.25376        -0.001183     -0.027342     -0.039799
      5.80039      8.52765      7.15225         0.005008      0.027014      0.037597
      3.86693     10.46111     15.35526         0.001168     -0.014195      0.041772
      3.86693     12.39458     13.98809         0.001240      0.018173     -0.035739
      5.80039     10.46111      0.31642         0.002924     -0.006820     -0.041864
      5.80039     12.39458     12.62092         0.001672      0.013545      0.041509
      3.89634     18.24677     15.34622         0.007358     -0.001546      0.000301
      3.90393      4.60931     13.99581         0.001326     -0.003382     -0.004384
      5.83054     18.24604      0.32884         0.002397      0.004230     -0.017241
      5.83779      4.60886     12.60822         0.005327     -0.007002      0.014945
      3.87358      6.58663     15.34294        -0.003929      0.006948     -0.000360
      3.87189     16.26755     14.00210        -0.012267     -0.005011      0.000467
      5.80491      6.58566      0.33258        -0.000103      0.008414     -0.005211
      5.80405     16.26698     12.60810        -0.001260      0.000621      0.003009
      3.86693     14.32804     15.35526         0.002082     -0.027605      0.051625
      3.86693      8.52765     13.98809         0.005642      0.018747     -0.035651
      5.80039     14.32804      0.31642        -0.000639     -0.024314     -0.057437
      5.80039      8.52765     12.62092         0.000680      0.011872      0.045410
      7.50668     24.89733      8.57084        -0.007306     -0.017193     -0.021760
      0.12006      3.29521      4.12870        -0.017446      0.002999      0.021781
      2.05637      3.30653      0.59460        -0.015957     -0.003062     -0.002501
      0.12140      3.30218      9.60630        -0.009142      0.014125      0.003779
      2.05051      3.30750      6.05698        -0.005190      0.005192      0.007517
      0.11706      3.30845     15.07794        -0.007325     -0.000137     -0.000647
      2.05285      3.30287     11.53415        -0.002412      0.003742     -0.005152
      3.98408      3.30026      4.14164        -0.000931      0.010226     -0.003978
      5.91631      3.30524      0.59162        -0.013605     -0.001409     -0.007333
      3.98385      3.29839      9.60383        -0.003372      0.008316      0.011940
      5.92273      3.30890      6.05540        -0.011625     -0.003788      0.002255
      3.98701      3.30451     15.07246        -0.001897      0.004523     -0.001316
      5.92268      3.30482     11.53091        -0.012331      0.004096     -0.005069
      0.11053     19.55168      3.32966        -0.008566     -0.010620     -0.001949
      2.04807     19.54484      6.87352        -0.011851      0.000644     -0.003462
      0.10838     19.55311      8.80542        -0.012269     -0.007829     -0.010887
      2.04541     19.54802     12.34040        -0.003060     -0.013685     -0.005721
      0.10687     19.54458     14.26026        -0.001399     -0.014104      0.010455
      2.04084     19.54797      1.40604         0.002216     -0.011865     -0.015158
      3.97292     19.55089      3.32503         0.009777     -0.011587      0.014258
      5.91096     19.55010      6.87108        -0.001451      0.001355     -0.005131
      3.97733     19.54905      8.79732         0.005914     -0.020412      0.011902
      5.90907     19.55267     12.33819        -0.002922     -0.017340     -0.007018
      3.97655     19.54807     14.26561        -0.000058     -0.008967      0.007951
      5.91185     19.54723      1.40981        -0.002735     -0.008259     -0.015034
      7.09453      3.21546      4.77805         0.018723      0.011945      0.000085
      1.29642      3.22647     -0.05340         0.001596      0.005437     -0.006961
      7.09826      3.23121     10.25993         0.007095     -0.002911     -0.007327
      1.29162      3.23028      5.40707         0.002790     -0.000017     -0.005177
      7.09190      3.23401     15.72860         0.008451     -0.003916     -0.000054
      1.29727      3.22765     10.88014        -0.002491     -0.001774      0.002251
      3.22729      3.22559      4.79562         0.000031      0.005240     -0.011032
      5.15821      3.23130     -0.06092         0.018486      0.000673      0.010106
      3.22719      3.22472     10.25705         0.011916      0.001997     -0.008100
      5.16252      3.23374      5.40594         0.002484     -0.001544      0.001816
      3.22992      3.22827     15.72424        -0.007315      0.002053      0.004407
      5.16351      3.22364     10.88198         0.006599      0.006305      0.001271
      7.08455     19.62543      2.67958         0.009942      0.000626     -0.000830
      1.28877     19.62816      7.52074        -0.006058     -0.000606      0.006117
      7.08443     19.62624      8.15405         0.014964     -0.001618     -0.002089
      1.28469     19.62502     12.98783        -0.000643      0.001156      0.011395
      7.08245     19.61442     13.60814         0.001766      0.012610     -0.000560
      1.28195     19.62386      2.05639        -0.000660     -0.000991      0.004753
      3.21447     19.62490      2.67368        -0.002821     -0.001967     -0.004353
      5.15100     19.62114      7.52020        -0.002040      0.008396      0.015487
      3.21938     19.62189      8.14568        -0.003419      0.007308     -0.005845
      5.15046     19.62632     12.98883         0.001059      0.005322      0.007436
      3.21700     19.62153     13.61603        -0.000346      0.004296     -0.010282
      5.15106     19.62397      2.05793        -0.002793     -0.000649      0.005124
      6.97657     26.96811     10.40917        -0.003728      0.010705     -0.004319
      5.39413     26.28277     10.87622         0.007137     -0.012475     -0.007232
      6.81428     26.05669     11.93209        -0.003920     -0.004170     -0.012322
      6.64793     23.60504     11.84681        -0.002285      0.002545     -0.005005
      5.21995     23.63565     10.77768         0.007645      0.007691     -0.004461
      6.70623     22.78567     10.26593        -0.007292     -0.014533     -0.006616
      6.60596     27.12374      7.09753         0.001003      0.019116      0.006487
      6.13284     26.35520      5.56057        -0.003854      0.000673     -0.004304
      4.95627     26.46910      6.89645        -0.024052      0.003005      0.005509
      4.77222     23.83357      6.78323        -0.017722     -0.000175      0.004772
      5.95992     23.89891      5.45398        -0.003058      0.000960      0.001135
      6.31393     22.94150      6.91385         0.001170     -0.024441      0.007863
      0.64294     26.10981      8.52940         0.004148      0.010888     -0.001473
      0.46812     23.58234      8.43297        -0.006085     -0.002302     -0.003358
      6.85494     24.88164     10.17592         0.009243      0.005321      0.009573
      6.51110     25.02269      7.15748         0.019469      0.018004     -0.011211
      6.48795     26.09961     10.87525        -0.004618      0.016676      0.019991
      6.32815     23.67629     10.78966        -0.001762     -0.026544      0.011075
      6.02496     26.29875      6.66025         0.019158     -0.039344      0.006424
      5.85575     23.87475      6.55542         0.012867      0.026152     -0.000699
 -----------------------------------------------------------------------------------
    total drift:                               -0.003744      0.142038      0.074595


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8094856194 eV

  energy  without entropy=     -902.8978371822  energy(sigma->0) =     -902.83893614
 
 d Force = 0.9555541E-03[ 0.325E-03, 0.159E-02]  d Energy = 0.9647951E-03-0.924E-05
 d Force =-0.6783507E+01[-0.677E+01,-0.679E+01]  d Ewald  =-0.6783505E+01-0.191E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000965  1 .order   -0.000956   -0.001586   -0.000325
  (g-gl).g = 0.294E-02      g.g   = 0.283E-02  gl.gl    = 0.317E-02
 g(Force)  = 0.283E-02   g(Stress)= 0.000E+00 ortho     = 0.159E-04
 gamma     =   0.92603
 trial     =   0.55768
 opt step  =   0.70135  (harmonic =   0.70135) maximal distance =0.00982428
 next E    =  -902.809518   (d E  =  -0.00100)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  168(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2234220E-04  (-0.4439561E-02)
 number of electron     595.9999723 magnetization 
 augmentation part       -4.7282195 magnetization 

  free energy =  -0.902809462042E+03  energy without entropy=  -0.902897552168E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  168(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.7932136E-04  (-0.9337481E-04)
 number of electron     595.9999723 magnetization 
 augmentation part       -4.7272029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9070
  0.9070

  free energy =  -0.902809541363E+03  energy without entropy=  -0.902898565132E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  168(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.3128851E-05  (-0.5116774E-05)
 number of electron     595.9999723 magnetization 
 augmentation part       -4.7272029 magnetization 

  free energy =  -0.902809544492E+03  energy without entropy=  -0.902896699853E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6390       2 -87.6387       3 -87.6376       4 -87.6384       5 -88.0162
       6 -88.0166       7 -88.0173       8 -88.0148       9 -87.6261      10 -87.6240
      11 -87.6235      12 -87.6229      13 -87.6480      14 -87.6501      15 -87.6460
      16 -87.6480      17 -87.6399      18 -87.6398      19 -87.6397      20 -87.6382
      21 -88.0136      22 -88.0201      23 -88.0133      24 -88.0187      25 -87.6241
      26 -87.6252      27 -87.6234      28 -87.6225      29 -87.6503      30 -87.6486
      31 -87.6491      32 -87.6471      33 -87.6382      34 -87.6381      35 -87.6385
      36 -87.6392      37 -88.0165      38 -88.0138      39 -88.0168      40 -88.0153
      41 -87.6241      42 -87.6223      43 -87.6236      44 -87.6229      45 -87.6461
      46 -87.6487      47 -87.6466      48 -87.6506      49 -87.6393      50 -87.6391
      51 -87.6386      52 -87.6388      53 -88.0184      54 -88.0191      55 -88.0200
      56 -88.0174      57 -87.6245      58 -87.6235      59 -87.6224      60 -87.6222
      61 -87.6483      62 -87.6487      63 -87.6471      64 -87.6475      65 -87.6399
      66 -87.6394      67 -87.6393      68 -87.6395      69 -88.0141      70 -88.0200
      71 -88.0159      72 -88.0176      73 -87.6253      74 -87.6233      75 -87.6229
      76 -87.6254      77 -87.6486      78 -87.6482      79 -87.6490      80 -87.6467
      81 -87.6387      82 -87.6388      83 -87.6388      84 -87.6392      85 -88.0165
      86 -88.0165      87 -88.0181      88 -88.0173      89 -87.6249      90 -87.6229
      91 -87.6249      92 -87.6239      93 -87.6461      94 -87.6484      95 -87.6464
      96 -87.6493      97 -86.2534      98 -74.8182      99 -74.8141     100 -74.8204
     101 -74.8209     102 -74.8059     103 -74.8178     104 -74.8178     105 -74.8153
     106 -74.8179     107 -74.8148     108 -74.8179     109 -74.8298     110 -74.8123
     111 -74.8177     112 -74.8121     113 -74.8114     114 -74.8076     115 -74.8132
     116 -74.8142     117 -74.8238     118 -74.8087     119 -74.8232     120 -74.8117
     121 -74.8178     122 -38.2055     123 -38.2072     124 -38.2059     125 -38.2083
     126 -38.1909     127 -38.2091     128 -38.1904     129 -38.1929     130 -38.2071
     131 -38.1944     132 -38.2113     133 -38.2197     134 -38.1936     135 -38.2188
     136 -38.2098     137 -38.2032     138 -38.1923     139 -38.1992     140 -38.1963
     141 -38.2126     142 -38.1950     143 -38.2089     144 -38.2007     145 -38.2010
     146 -35.0255     147 -34.7168     148 -34.7865     149 -34.7809     150 -34.7036
     151 -35.0033     152 -35.0198     153 -34.7848     154 -34.7236     155 -34.7116
     156 -34.7724     157 -35.0067     158 -33.5194     159 -33.5140     160 -66.0617
     161 -66.0536     162 -52.1427     163 -52.1307     164 -52.1331     165 -52.1261
 
 
 
 E-fermi :   2.2637     XC(G=0):  -6.8025     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4975      2.00000
      2     -19.4952      2.00000
      3     -19.4693      2.00000
      4     -19.4671      2.00000
      5     -19.4656      2.00000
      6     -19.4629      2.00000
      7     -19.0164      2.00000
      8     -19.0146      2.00000
      9     -19.0112      2.00000
     10     -19.0109      2.00000
     11     -19.0098      2.00000
     12     -19.0093      2.00000
     13     -19.0090      2.00000
     14     -19.0071      2.00000
     15     -19.0070      2.00000
     16     -19.0054      2.00000
     17     -19.0026      2.00000
     18     -19.0013      2.00000
     19     -18.6029      2.00000
     20     -18.6004      2.00000
     21     -18.5967      2.00000
     22     -18.5952      2.00000
     23     -18.5586      2.00000
     24     -18.5567      2.00000
     25     -15.4771      2.00000
     26     -15.2281      2.00000
     27     -10.5660      2.00000
     28     -10.5000      2.00000
     29     -10.2343      2.00000
     30      -9.9006      2.00000
     31      -9.7647      2.00000
     32      -9.7643      2.00000
     33      -9.4509      2.00000
     34      -9.4506      2.00000
     35      -9.4359      2.00000
     36      -9.0312      2.00000
     37      -9.0304      2.00000
     38      -8.9200      2.00000
     39      -8.7704      2.00000
     40      -8.6110      2.00000
     41      -8.6102      2.00000
     42      -8.3943      2.00000
     43      -8.3940      2.00000
     44      -8.3477      2.00000
     45      -8.2794      2.00000
     46      -8.2771      2.00000
     47      -8.2577      2.00000
     48      -8.2562      2.00000
     49      -8.1327      2.00000
     50      -8.1183      2.00000
     51      -8.1174      2.00000
     52      -8.1155      2.00000
     53      -8.1151      2.00000
     54      -8.1054      2.00000
     55      -8.1044      2.00000
     56      -8.0377      2.00000
     57      -8.0341      2.00000
     58      -8.0191      2.00000
     59      -8.0179      2.00000
     60      -8.0169      2.00000
     61      -8.0167      2.00000
     62      -8.0145      2.00000
     63      -8.0133      2.00000
     64      -7.8081      2.00000
     65      -7.8061      2.00000
     66      -7.8054      2.00000
     67      -7.8043      2.00000
     68      -7.7821      2.00000
     69      -7.7783      2.00000
     70      -7.6778      2.00000
     71      -7.4285      2.00000
     72      -7.4259      2.00000
     73      -7.3925      2.00000
     74      -7.3912      2.00000
     75      -7.3902      2.00000
     76      -7.3901      2.00000
     77      -7.1913      2.00000
     78      -7.1881      2.00000
     79      -7.1807      2.00000
     80      -7.1763      2.00000
     81      -6.9890      2.00000
     82      -6.9864      2.00000
     83      -6.9709      2.00000
     84      -6.8756      2.00000
     85      -6.8746      2.00000
     86      -6.7727      2.00000
     87      -6.7720      2.00000
     88      -6.7716      2.00000
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    286       0.1095      2.00000
    287       0.4326      2.00000
    288       0.4337      2.00000
    289       0.4343      2.00000
    290       0.4357      2.00000
    291       0.6052      2.00000
    292       0.6060      2.00000
    293       0.6062      2.00000
    294       0.6069      2.00000
    295       0.6522      2.00000
    296       0.6533      2.00000
    297       1.4834      2.00000
    298       2.1072      1.97084
    299       2.5048     -0.07080
    300       2.5060     -0.07086
    301       2.7691     -0.00205
    302       2.7695     -0.00204
    303       3.0214     -0.00000
    304       3.0232     -0.00000
    305       3.3182     -0.00000
    306       3.3191     -0.00000
    307       3.3272     -0.00000
    308       3.3277     -0.00000
    309       3.3283     -0.00000
    310       3.3288     -0.00000
    311       3.4265     -0.00000
    312       3.4269     -0.00000
    313       3.4269     -0.00000
    314       3.4276     -0.00000
    315       3.6484     -0.00000
    316       3.6489     -0.00000
    317       3.6692     -0.00000
    318       3.6703     -0.00000
    319       3.6705     -0.00000
    320       3.6720     -0.00000
    321       3.6988     -0.00000
    322       3.7002     -0.00000
    323       3.7025     -0.00000
    324       3.7045     -0.00000
    325       3.7843     -0.00000
    326       3.7853     -0.00000
    327       3.7871     -0.00000
    328       3.7877     -0.00000
    329       4.0720     -0.00000
    330       4.0730     -0.00000
    331       4.0747     -0.00000
    332       4.0751     -0.00000
    333       4.1185     -0.00000
    334       4.1215     -0.00000
    335       4.2144     -0.00000
    336       4.2156     -0.00000
    337       4.2283     -0.00000
    338       4.2288     -0.00000
    339       4.4029     -0.00000
    340       4.4043     -0.00000
    341       4.4055     -0.00000
    342       4.4081     -0.00000
    343       4.5004     -0.00000
    344       4.5010     -0.00000
    345       4.5017     -0.00000
    346       4.5024     -0.00000
    347       4.5032     -0.00000
    348       4.5039     -0.00000
    349       4.5542     -0.00000
    350       4.5549     -0.00000
    351       4.5555     -0.00000
    352       4.5569     -0.00000
    353       4.5960     -0.00000
    354       4.5976     -0.00000
    355       4.8326     -0.00000
    356       4.8336     -0.00000
    357       4.8341     -0.00000
    358       4.8346     -0.00000
    359       4.9628     -0.00000
    360       4.9630     -0.00000
    361       5.0023     -0.00000
    362       5.0026     -0.00000
    363       5.0028     -0.00000
    364       5.0032     -0.00000
    365       5.0070     -0.00000
    366       5.0081     -0.00000
    367       5.1347     -0.00000
    368       5.1351     -0.00000
    369       5.1362     -0.00000
    370       5.1371     -0.00000
    371       5.1545     -0.00000
    372       5.1562     -0.00000
    373       5.3232     -0.00000
    374       5.3237     -0.00000
    375       5.3662     -0.00000
    376       5.3668     -0.00000
    377       5.3669     -0.00000
    378       5.3678     -0.00000
    379       5.4230     -0.00000
    380       5.4239     -0.00000
    381       5.4249     -0.00000
    382       5.4259     -0.00000
    383       5.6578     -0.00000
    384       5.6585     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.861  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.933   0.000   0.000
  0.000   0.000   0.000   4.255   0.000   0.000   7.934   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.933   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.934   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23708.15333-33633.81193 23881.68308    44.18754   -44.78305    95.93666
  Hartree 30550.38086-24480.55994 29681.47224    29.22565   -44.13050    70.27938
  E(xc)   -2173.61553 -2177.02246 -2170.83502     0.05712     0.02740     0.05908
  Local  -61679.04788 50607.73974-60904.93207   -71.22301    90.04308  -164.59100
  n-local  2965.92622  2971.90815  2980.92367     0.33999     0.13617     0.50633
  augment  -398.47994  -385.45465  -397.46523    -0.08204    -0.04592    -0.06045
  Kinetic  6758.40117  6813.17681  6615.94934    -2.18681    -1.18106    -2.18454
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.9307580    -21.6732581    -50.8529823      0.3184324      0.0661200     -0.0545454
  in kB       -2.6306848     -9.6135286    -22.5566731      0.1412459      0.0293286     -0.0241945
  external PRESSURE =     -11.6002955 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.220E-02 0.277E+02 0.171E+01   -.177E-02 -.276E+02 -.173E+01   0.184E-02 -.509E-01 0.608E-01   0.152E-04 -.392E-02 0.499E-04
   -.648E-02 -.160E+02 0.175E+01   0.552E-02 0.159E+02 -.172E+01   0.205E-02 0.584E-01 -.629E-01   0.271E-04 0.566E-02 0.614E-03
   0.262E-02 0.276E+02 0.158E+01   -.388E-02 -.275E+02 -.154E+01   0.247E-02 -.534E-01 -.714E-01   0.375E-04 -.387E-02 0.599E-03
   -.901E-03 -.164E+02 0.880E+00   -.146E-03 0.163E+02 -.911E+00   0.185E-02 0.613E-01 0.643E-01   0.416E-04 0.565E-02 -.192E-03
   0.139E+01 -.148E+03 -.359E+02   -.140E+01 0.147E+03 0.372E+02   0.130E-01 0.138E+01 -.130E+01   0.232E-03 0.204E-01 0.182E-02
   0.250E+01 0.163E+03 0.589E+02   -.248E+01 -.162E+03 -.602E+02   -.216E-01 -.134E+01 0.132E+01   0.884E-03 -.179E-01 0.149E-02
   0.230E+01 -.142E+03 0.653E+02   -.229E+01 0.140E+03 -.666E+02   0.113E-02 0.139E+01 0.132E+01   0.800E-03 0.205E-01 0.212E-02
   0.270E+01 0.167E+03 -.472E+02   -.271E+01 -.165E+03 0.485E+02   0.670E-02 -.137E+01 -.131E+01   0.107E-02 -.171E-01 0.112E-02
   0.151E+00 0.109E+03 0.657E+01   -.134E+00 -.109E+03 -.707E+01   -.120E-01 0.322E+00 0.490E+00   0.240E-03 -.175E-01 0.523E-03
   0.113E+00 -.100E+03 0.397E+01   -.903E-01 0.101E+03 -.344E+01   -.272E-01 -.322E+00 -.525E+00   0.401E-03 0.186E-01 0.101E-02
   0.178E+00 0.106E+03 0.184E+01   -.160E+00 -.107E+03 -.132E+01   -.237E-01 0.310E+00 -.525E+00   0.242E-03 -.181E-01 0.637E-03
   0.213E+00 -.103E+03 0.506E+01   -.192E+00 0.103E+03 -.560E+01   -.344E-01 -.299E+00 0.546E+00   0.196E-03 0.182E-01 0.468E-03
   -.288E-01 -.586E+02 0.355E+01   0.180E-01 0.585E+02 -.351E+01   0.101E-01 0.830E-01 -.974E-02   0.148E-03 0.146E-01 0.537E-03
   0.563E-01 0.716E+02 0.201E+01   -.602E-01 -.715E+02 -.207E+01   0.779E-02 -.979E-01 0.279E-01   0.761E-04 -.123E-01 0.265E-03
   0.253E-02 -.569E+02 0.354E+01   -.972E-02 0.568E+02 -.356E+01   0.717E-02 0.405E-01 -.232E-01   0.111E-03 0.148E-01 0.798E-03
   0.304E-01 0.721E+02 0.943E+00   -.443E-01 -.720E+02 -.905E+00   0.160E-01 -.572E-01 0.327E-02   0.843E-04 -.124E-01 0.147E-04
   -.775E-02 0.276E+02 -.820E+00   0.671E-02 -.276E+02 0.792E+00   0.362E-02 -.615E-01 0.620E-01   0.363E-04 -.374E-02 -.405E-03
   -.589E-02 -.141E+02 0.179E+00   0.676E-02 0.140E+02 -.151E+00   0.836E-03 0.591E-01 -.588E-01   0.798E-05 0.603E-02 0.341E-03
   -.962E-02 0.277E+02 -.142E+01   0.781E-02 -.277E+02 0.145E+01   0.287E-02 -.643E-01 -.598E-01   -.141E-05 -.382E-02 0.121E-03
   -.490E-02 -.143E+02 0.115E+01   0.472E-02 0.142E+02 -.119E+01   0.111E-02 0.590E-01 0.711E-01   0.328E-04 0.603E-02 -.562E-04
   0.341E+00 -.131E+03 -.576E+02   -.346E+00 0.129E+03 0.589E+02   -.909E-03 0.136E+01 -.131E+01   -.164E-03 0.218E-01 -.120E-02
   0.196E+01 0.150E+03 0.517E+02   -.196E+01 -.148E+03 -.530E+02   -.263E-02 -.140E+01 0.132E+01   0.984E-04 -.200E-01 0.772E-04
   0.156E+01 -.139E+03 0.386E+02   -.155E+01 0.138E+03 -.399E+02   -.268E-02 0.138E+01 0.130E+01   0.291E-03 0.203E-01 -.191E-02
   0.224E+01 0.152E+03 -.467E+02   -.221E+01 -.150E+03 0.480E+02   -.312E-01 -.142E+01 -.133E+01   0.646E-03 -.197E-01 0.347E-03
   0.213E+00 0.105E+03 0.527E-02   -.183E+00 -.105E+03 -.515E+00   -.302E-01 0.317E+00 0.518E+00   0.258E-03 -.184E-01 -.323E-03
   -.803E-01 -.889E+02 -.130E+01   0.111E+00 0.892E+02 0.183E+01   -.327E-01 -.303E+00 -.527E+00   -.874E-05 0.207E-01 0.146E-03
   0.138E+00 0.106E+03 -.575E+01   -.119E+00 -.107E+03 0.628E+01   -.221E-01 0.348E+00 -.536E+00   0.565E-04 -.179E-01 -.530E-03
   0.124E+00 -.908E+02 0.623E+01   -.103E+00 0.910E+02 -.678E+01   -.277E-01 -.282E+00 0.541E+00   0.304E-03 0.201E-01 0.368E-03
   -.459E-01 -.553E+02 -.170E+01   0.335E-01 0.551E+02 0.174E+01   0.946E-02 0.687E-01 0.253E-02   0.656E-04 0.146E-01 -.227E-03
   -.125E-01 0.690E+02 0.122E+00   -.563E-02 -.689E+02 -.173E+00   0.189E-01 -.797E-01 0.186E-01   0.824E-04 -.126E-01 0.286E-04
   -.626E-02 -.564E+02 -.284E+01   0.322E-02 0.563E+02 0.281E+01   0.551E-02 0.457E-01 -.161E-01   0.679E-04 0.145E-01 -.448E-03
   0.835E-01 0.693E+02 0.111E+01   -.770E-01 -.692E+02 -.107E+01   0.139E-02 -.636E-01 -.170E-02   0.323E-04 -.127E-01 0.171E-04
   -.181E-02 0.279E+02 -.967E+00   -.953E-03 -.278E+02 0.933E+00   0.375E-02 -.573E-01 0.747E-01   0.777E-05 -.387E-02 -.508E-03
   -.551E-02 -.157E+02 -.186E+01   0.440E-02 0.157E+02 0.190E+01   0.234E-02 0.614E-01 -.711E-01   0.161E-04 0.566E-02 -.861E-04
   -.131E-02 0.279E+02 -.605E-01   0.147E-02 -.278E+02 0.933E-01   0.239E-02 -.486E-01 -.724E-01   0.209E-04 -.401E-02 0.265E-03
   -.108E-01 -.151E+02 -.212E+01   0.981E-02 0.151E+02 0.209E+01   0.189E-02 0.588E-01 0.695E-01   0.132E-04 0.584E-02 -.726E-03
   0.205E+01 -.160E+03 -.605E+02   -.204E+01 0.158E+03 0.618E+02   -.326E-02 0.141E+01 -.129E+01   -.927E-05 0.181E-01 -.120E-02
   0.225E+01 0.163E+03 0.435E+02   -.224E+01 -.162E+03 -.448E+02   -.151E-01 -.137E+01 0.128E+01   0.139E-03 -.177E-01 -.152E-02
   0.245E+01 -.162E+03 0.506E+02   -.244E+01 0.161E+03 -.519E+02   -.982E-02 0.141E+01 0.130E+01   0.506E-03 0.175E-01 0.290E-04
   0.248E+01 0.159E+03 -.604E+02   -.245E+01 -.157E+03 0.617E+02   -.184E-01 -.141E+01 -.131E+01   0.147E-03 -.184E-01 -.158E-02
   0.243E+00 0.112E+03 -.266E+00   -.211E+00 -.112E+03 -.266E+00   -.271E-01 0.330E+00 0.529E+00   0.135E-03 -.169E-01 -.598E-03
   0.581E-01 -.993E+02 -.874E+01   -.391E-01 0.996E+02 0.929E+01   -.274E-01 -.301E+00 -.542E+00   0.575E-04 0.192E-01 -.934E-03
   0.214E+00 0.113E+03 -.213E+01   -.195E+00 -.113E+03 0.266E+01   -.150E-01 0.304E+00 -.529E+00   0.333E-03 -.168E-01 0.298E-03
   0.279E-01 -.959E+02 -.544E+01   -.106E-01 0.962E+02 0.490E+01   -.173E-01 -.303E+00 0.555E+00   0.335E-03 0.196E-01 -.121E-02
   0.552E-02 -.609E+02 -.227E+01   -.117E-01 0.608E+02 0.230E+01   0.614E-02 0.459E-01 0.238E-01   0.231E-04 0.139E-01 -.456E-03
   0.822E-02 0.715E+02 -.195E+01   -.180E-01 -.714E+02 0.191E+01   0.928E-02 -.767E-01 0.322E-02   0.116E-03 -.123E-01 -.207E-03
   0.120E-01 -.615E+02 -.125E+00   -.190E-01 0.614E+02 0.910E-01   0.741E-02 0.547E-01 -.240E-01   0.879E-04 0.141E-01 0.290E-03
   0.927E-02 0.707E+02 -.239E+01   -.154E-01 -.706E+02 0.244E+01   0.957E-02 -.963E-01 -.466E-02   0.121E-04 -.125E-01 -.527E-03
   0.550E-03 0.277E+02 0.170E+01   -.202E-02 -.276E+02 -.173E+01   0.275E-02 -.502E-01 0.608E-01   -.100E-04 -.393E-02 0.392E-05
   0.606E-02 -.160E+02 0.175E+01   -.701E-02 0.159E+02 -.172E+01   0.156E-02 0.587E-01 -.623E-01   -.516E-05 0.572E-02 0.674E-03
   -.275E-03 0.276E+02 0.158E+01   -.393E-03 -.276E+02 -.155E+01   0.233E-02 -.523E-01 -.692E-01   -.309E-04 -.385E-02 0.596E-03
   0.142E-02 -.164E+02 0.884E+00   -.102E-02 0.163E+02 -.913E+00   0.126E-02 0.590E-01 0.638E-01   -.313E-04 0.559E-02 -.206E-03
   0.347E+01 -.149E+03 -.363E+02   -.348E+01 0.148E+03 0.376E+02   0.894E-02 0.141E+01 -.131E+01   0.236E-03 0.196E-01 0.215E-02
   0.291E+01 0.164E+03 0.592E+02   -.289E+01 -.163E+03 -.606E+02   -.229E-01 -.139E+01 0.135E+01   -.881E-03 -.173E-01 0.155E-02
   0.314E+01 -.139E+03 0.661E+02   -.311E+01 0.137E+03 -.675E+02   -.271E-01 0.137E+01 0.134E+01   -.266E-03 0.197E-01 0.152E-02
   0.264E+01 0.167E+03 -.475E+02   -.264E+01 -.166E+03 0.488E+02   -.553E-02 -.138E+01 -.131E+01   -.485E-03 -.169E-01 0.444E-03
   0.221E+00 0.109E+03 0.660E+01   -.210E+00 -.109E+03 -.711E+01   -.665E-02 0.307E+00 0.525E+00   -.151E-03 -.181E-01 0.358E-03
   0.383E+00 -.100E+03 0.387E+01   -.357E+00 0.101E+03 -.335E+01   -.353E-01 -.323E+00 -.523E+00   -.448E-04 0.186E-01 0.138E-02
   0.293E+00 0.106E+03 0.180E+01   -.264E+00 -.107E+03 -.127E+01   -.255E-01 0.332E+00 -.534E+00   -.904E-04 -.180E-01 0.668E-03
   0.264E+00 -.103E+03 0.515E+01   -.245E+00 0.103E+03 -.568E+01   -.189E-01 -.308E+00 0.542E+00   0.943E-04 0.185E-01 0.379E-03
   0.602E-01 -.586E+02 0.353E+01   -.664E-01 0.585E+02 -.349E+01   0.648E-02 0.801E-01 -.854E-02   0.222E-04 0.147E-01 0.394E-03
   0.930E-01 0.715E+02 0.207E+01   -.869E-01 -.714E+02 -.213E+01   0.320E-02 -.614E-01 0.922E-02   -.290E-04 -.124E-01 0.280E-03
   0.446E-01 -.568E+02 0.348E+01   -.501E-01 0.567E+02 -.353E+01   0.622E-02 0.490E-01 -.983E-02   -.100E-03 0.149E-01 0.880E-03
   0.548E-02 0.720E+02 0.100E+01   -.218E-01 -.719E+02 -.949E+00   0.165E-01 -.585E-01 -.854E-02   -.970E-04 -.122E-01 0.263E-04
   0.902E-02 0.276E+02 -.823E+00   -.837E-02 -.276E+02 0.795E+00   0.172E-02 -.622E-01 0.634E-01   -.286E-04 -.377E-02 -.407E-03
   0.694E-02 -.141E+02 0.178E+00   -.822E-02 0.140E+02 -.149E+00   0.203E-02 0.555E-01 -.599E-01   -.509E-05 0.608E-02 0.336E-03
   0.694E-02 0.277E+02 -.142E+01   -.950E-02 -.277E+02 0.145E+01   0.394E-02 -.588E-01 -.626E-01   -.732E-05 -.374E-02 0.103E-03
   0.489E-02 -.143E+02 0.116E+01   -.645E-02 0.142E+02 -.119E+01   0.220E-02 0.629E-01 0.680E-01   -.168E-04 0.604E-02 -.530E-04
   0.469E+01 -.134E+03 -.580E+02   -.468E+01 0.132E+03 0.593E+02   -.471E-02 0.139E+01 -.131E+01   0.196E-03 0.216E-01 -.131E-02
   0.301E+01 0.150E+03 0.515E+02   -.301E+01 -.149E+03 -.528E+02   0.114E-01 -.138E+01 0.133E+01   -.225E-03 -.200E-01 0.179E-03
   0.373E+01 -.136E+03 0.375E+02   -.371E+01 0.134E+03 -.389E+02   -.133E-01 0.140E+01 0.135E+01   0.106E-03 0.210E-01 -.180E-02
   0.294E+01 0.151E+03 -.470E+02   -.292E+01 -.149E+03 0.483E+02   -.271E-01 -.140E+01 -.129E+01   0.494E-04 -.197E-01 0.982E-03
   0.398E+00 0.105E+03 0.754E-01   -.367E+00 -.105E+03 -.577E+00   -.325E-01 0.306E+00 0.512E+00   -.129E-03 -.184E-01 -.377E-03
   0.536E+00 -.892E+02 -.137E+01   -.523E+00 0.895E+02 0.191E+01   -.178E-01 -.318E+00 -.541E+00   0.157E-03 0.206E-01 -.104E-03
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 -----------------------------------------------------------------------------------------------
   0.466E+03 -.264E+00 -.162E+01   -.114E-12 0.257E-11 -.185E-12   -.466E+03 0.257E+00 0.168E+01   0.106E+00 0.147E+00 0.118E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002404     -0.003253      0.034029
      0.00000     12.39458      3.05075         0.001243      0.014534     -0.034605
      1.93346     10.46111      5.78509         0.001370     -0.012945     -0.036592
      1.93346     12.39458      1.68358         0.000966      0.016587      0.033162
      0.03114     18.24649      4.40525        -0.000636      0.002253      0.012594
      0.03669      4.60573      3.06044        -0.000044     -0.000709     -0.027565
      1.96364     18.24248      5.79415         0.008674      0.009813      0.002702
      1.97015      4.60972      1.67232         0.003990     -0.012336      0.013278
      0.00870      6.58486      4.40593         0.005027      0.016232     -0.006760
      0.00264     16.26740      3.06216        -0.003455     -0.009253     -0.000460
      1.94465      6.58932      5.79591        -0.005301     -0.011182     -0.004133
      1.93693     16.26608      1.67011        -0.013810      0.004751      0.008803
      0.00000     14.32804      4.41792        -0.000431     -0.009927      0.034239
      0.00000      8.52765      3.05075         0.004082      0.006076     -0.031751
      1.93346     14.32804      5.78509         0.000221     -0.035043     -0.048526
      1.93346      8.52765      1.68358         0.002383      0.029247      0.040626
      0.00000     10.46111      9.88659         0.002738     -0.015635      0.033721
      0.00000     12.39458      8.51942         0.001830      0.013523     -0.031257
      1.93346     10.46111     11.25376         0.001185     -0.016005     -0.030472
      1.93346     12.39458      7.15225         0.001077      0.015562      0.032861
      0.02981     18.24424      9.87726        -0.005782     -0.000288      0.013784
      0.04054      4.60625      8.52865        -0.005864     -0.000806     -0.015662
      1.96382     18.24280     11.26469         0.002519      0.009340     -0.017045
      1.97218      4.60933      7.13780        -0.000890     -0.008151      0.009581
      0.00417      6.58513      9.87201         0.000604      0.009989      0.007797
      0.00272     16.26662      8.53111        -0.001928      0.005506     -0.000111
      1.93799      6.58603     11.26626        -0.003475      0.007292     -0.016752
      1.93702     16.26491      7.14033        -0.005675      0.011537     -0.000655
      0.00000     14.32804      9.88659        -0.002716     -0.023255      0.040512
      0.00000      8.52765      8.51942         0.001036      0.007678     -0.033071
      1.93346     14.32804     11.25376         0.002660     -0.034412     -0.043515
      1.93346      8.52765      7.15225         0.008095      0.032410      0.038274
      0.00000     10.46111     15.35526         0.001119     -0.013255      0.040241
      0.00000     12.39458     13.98809         0.001372      0.017515     -0.034265
      1.93346     10.46111      0.31642         0.002691     -0.004955     -0.039842
      1.93346     12.39458     12.62092         0.001012      0.011945      0.040468
      0.02843     18.24499     15.34328         0.004295      0.001339      0.003849
      0.03618      4.61067     13.99883        -0.000384     -0.003348     -0.013500
      1.96214     18.24479      0.32727         0.000930      0.016029     -0.015578
      1.96961      4.60805     12.60941         0.006890     -0.008375      0.015885
      0.00391      6.58781     15.34477         0.005399      0.005799     -0.003727
      0.00417     16.26572     14.00045        -0.008229      0.003970      0.002138
      1.93898      6.58884      0.32866         0.004471     -0.008305      0.002199
      1.93826     16.26510     12.60860         0.000537      0.009409      0.011114
      0.00000     14.32804     15.35526         0.000101     -0.032294      0.051997
      0.00000      8.52765     13.98809        -0.000268      0.019158     -0.032963
      1.93346     14.32804      0.31642         0.000632     -0.024392     -0.057833
      1.93346      8.52765     12.62092         0.003618      0.004285      0.045814
      3.86693     10.46111      4.41792         0.001392     -0.003534      0.034962
      3.86693     12.39458      3.05075         0.000733      0.014722     -0.035146
      5.80039     10.46111      5.78509         0.001754     -0.013683     -0.038617
      5.80039     12.39458      1.68358         0.001756      0.016867      0.034456
      3.89602     18.24798      4.40367         0.004076     -0.001267      0.007758
      3.90301      4.60238      3.06221        -0.000937      0.015999     -0.005259
      5.83050     18.24773      5.79126         0.001058     -0.007444      0.000047
      5.83580      4.60503      1.67342        -0.003773      0.001133      0.009355
      3.87756      6.58575      4.40190         0.003932     -0.000411      0.014153
      3.87022     16.26735      3.06277        -0.009092     -0.004964     -0.001355
      5.80877      6.58658      5.79887         0.003912      0.007239     -0.009698
      5.80270     16.26642      1.66982        -0.000035      0.001901      0.008398
      3.86693     14.32804      4.41792         0.000403     -0.012284      0.036478
      3.86693      8.52765      3.05075         0.009328      0.025373     -0.044205
      5.80039     14.32804      5.78509         0.000724     -0.027523     -0.050306
      5.80039      8.52765      1.68358         0.000300      0.026845      0.041811
      3.86693     10.46111      9.88659         0.002465     -0.017090      0.034825
      3.86693     12.39458      8.51942         0.000876      0.013651     -0.031312
      5.80039     10.46111     11.25376         0.001496     -0.016593     -0.031280
      5.80039     12.39458      7.15225         0.000750      0.017211      0.036019
      3.89622     18.24518      9.87516         0.000716     -0.003421      0.005046
      3.90503      4.60251      8.52682         0.009449      0.007471     -0.009233
      5.82906     18.24490     11.26390         0.003862      0.001611     -0.014994
      5.84073      4.60639      7.14004        -0.005019      0.002230      0.010544
      3.87103      6.58341      9.87024        -0.002297      0.007900      0.009810
      3.87131     16.26654      8.53173        -0.004010     -0.001114     -0.004293
      5.80389      6.58706     11.26586         0.002397      0.000938     -0.018988
      5.80392     16.26828      7.13672        -0.009454      0.001858      0.010196
      3.86693     14.32804      9.88659         0.002885     -0.027140      0.041019
      3.86693      8.52765      8.51942         0.000837      0.005761     -0.032094
      5.80039     14.32804     11.25376        -0.001109     -0.028411     -0.040756
      5.80039      8.52765      7.15225         0.004884      0.026913      0.037954
      3.86693     10.46111     15.35526         0.001272     -0.014288      0.042191
      3.86693     12.39458     13.98809         0.001306      0.018379     -0.036172
      5.80039     10.46111      0.31642         0.003002     -0.006776     -0.042268
      5.80039     12.39458     12.62092         0.001759      0.013524      0.041933
      3.89628     18.24678     15.34608         0.005828     -0.002699      0.003458
      3.90383      4.60940     13.99583         0.001912     -0.002076     -0.008225
      5.83042     18.24610      0.32886         0.002842      0.001116     -0.021986
      5.83777      4.60888     12.60804         0.006014     -0.006038      0.020324
      3.87367      6.58651     15.34293        -0.004882      0.009370      0.000187
      3.87192     16.26772     14.00216        -0.012662     -0.007983     -0.001929
      5.80493      6.58566      0.33261        -0.000312      0.008386     -0.005310
      5.80408     16.26682     12.60799        -0.001607      0.002541      0.005679
      3.86693     14.32804     15.35526         0.002205     -0.026877      0.051572
      3.86693      8.52765     13.98809         0.005837      0.018141     -0.035521
      5.80039     14.32804      0.31642        -0.000840     -0.024440     -0.057740
      5.80039      8.52765     12.62092         0.000711      0.012672      0.046250
      7.50791     24.89746      8.57062         0.003750     -0.032599     -0.022173
      0.11988      3.29539      4.12882        -0.019123      0.001091      0.026185
      2.05595      3.30646      0.59456        -0.013839     -0.004373     -0.003026
      0.12131      3.30228      9.60633        -0.005871      0.015472      0.000461
      2.05026      3.30738      6.05718        -0.002721      0.005084      0.009076
      0.11698      3.30853     15.07799        -0.005864      0.000104     -0.001315
      2.05275      3.30278     11.53430        -0.001252      0.003957     -0.004664
      3.98421      3.30029      4.14156         0.001103      0.010749     -0.005493
      5.91631      3.30531      0.59172        -0.014642     -0.002874     -0.009840
      3.98399      3.29843      9.60376        -0.003044      0.008220      0.012180
      5.92263      3.30900      6.05538        -0.013160     -0.005204     -0.000857
      3.98691      3.30458     15.07236         0.002941      0.004991     -0.004554
      5.92274      3.30481     11.53096        -0.013980      0.003850     -0.006697
      0.11030     19.55142      3.32964        -0.008359     -0.009011     -0.004197
      2.04770     19.54490      6.87335        -0.011813      0.001369     -0.003562
      0.10833     19.55303      8.80529        -0.016145     -0.006377     -0.015568
      2.04528     19.54806     12.34038        -0.003134     -0.013651     -0.005418
      0.10673     19.54455     14.26024        -0.000004     -0.013784      0.010760
      2.04058     19.54807      1.40584         0.003660     -0.011278     -0.015794
      3.97282     19.55079      3.32507         0.013597     -0.011486      0.017003
      5.91088     19.55003      6.87093        -0.001848      0.003569     -0.002669
      3.97733     19.54899      8.79734         0.009560     -0.021617      0.015074
      5.90904     19.55266     12.33808        -0.002825     -0.017575     -0.006943
      3.97638     19.54808     14.26568         0.001830     -0.008417      0.008292
      5.91162     19.54717      1.40962        -0.001911     -0.006483     -0.013491
      7.09459      3.21607      4.77870         0.020026      0.011040     -0.002082
      1.29646      3.22668     -0.05389        -0.001037      0.005075     -0.007548
      7.09829      3.23145     10.25986         0.003473     -0.004224     -0.003783
      1.29182      3.23057      5.40680        -0.000298     -0.000883     -0.006110
      7.09201      3.23418     15.72878         0.006771     -0.004470      0.000983
      1.29729      3.22782     10.88020        -0.003992     -0.002857      0.000836
      3.22738      3.22558      4.79527        -0.002069      0.004124     -0.008086
      5.15826      3.23162     -0.06096         0.019449     -0.000337      0.010787
      3.22728      3.22470     10.25689         0.011492      0.001290     -0.007229
      5.16245      3.23401      5.40578         0.004126     -0.002195      0.002827
      3.23002      3.22842     15.72402        -0.012435      0.000599      0.008933
      5.16356      3.22387     10.88198         0.007557      0.005232      0.001429
      7.08453     19.62505      2.67922         0.009824      0.000931      0.000275
      1.28853     19.62796      7.52089        -0.005595     -0.000692      0.005055
      7.08431     19.62603      8.15370         0.019320     -0.001651      0.001687
      1.28467     19.62497     12.98786        -0.001672      0.001985      0.012345
      7.08244     19.61428     13.60807        -0.000080      0.013286     -0.002048
      1.28200     19.62361      2.05644        -0.003405      0.000184      0.006540
      3.21449     19.62496      2.67393        -0.006616     -0.001363     -0.007739
      5.15118     19.62094      7.52030        -0.003133      0.009106      0.015445
      3.21933     19.62189      8.14601        -0.006933      0.008260     -0.009873
      5.15048     19.62622     12.98873         0.000515      0.006199      0.008024
      3.21698     19.62142     13.61611        -0.002734      0.005297     -0.012494
      5.15105     19.62376      2.05789        -0.004178      0.000279      0.006119
      6.97649     26.96783     10.40857         0.003168      0.021156     -0.011846
      5.39392     26.28206     10.87393         0.010592     -0.012372     -0.007835
      6.81308     26.05692     11.93147        -0.004696     -0.003755     -0.015610
      6.64679     23.60457     11.84607        -0.003302      0.002618     -0.007075
      5.21990     23.63608     10.77536         0.009234      0.007249     -0.004588
      6.70625     22.78569     10.26525        -0.002443     -0.024454     -0.013970
      6.60583     27.12367      7.09840         0.002308      0.021665      0.008020
      6.13172     26.35580      5.56137        -0.003926     -0.000632     -0.003207
      4.95646     26.46826      6.89846        -0.031326      0.005366      0.006569
      4.77246     23.83417      6.78514        -0.024264     -0.001392      0.005939
      5.95871     23.89847      5.45455        -0.003446      0.001870      0.008522
      6.31362     22.94149      6.91451         0.004139     -0.030637      0.010909
      0.64422     26.10951      8.52904         0.007526      0.015146     -0.001597
      0.46927     23.58194      8.43261        -0.007482      0.003833     -0.002922
      6.85614     24.88133     10.17563         0.006369      0.008912      0.012028
      6.51181     25.02243      7.15773         0.014047      0.028016     -0.021339
      6.48802     26.09950     10.87399        -0.016319      0.007580      0.034952
      6.32820     23.67607     10.78842        -0.008210     -0.019289      0.019528
      6.02479     26.29877      6.66122         0.026006     -0.044059      0.006235
      5.85560     23.87466      6.55644         0.013818      0.027882     -0.010539
 -----------------------------------------------------------------------------------
    total drift:                               -0.020509      0.139498      0.073301


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8095444917 eV

  energy  without entropy=     -902.8966998531  energy(sigma->0) =     -902.83859628
 
 d Force = 0.5236117E-04[ 0.210E-04, 0.837E-04]  d Energy = 0.5887236E-04-0.651E-05
 d Force =-0.1744231E+01[-0.174E+01,-0.174E+01]  d Ewald  =-0.1744230E+01-0.296E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  169(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1211892E-03  (-0.2793750E-01)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7276477 magnetization 

  free energy =  -0.902809662552E+03  energy without entropy=  -0.902897686526E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  169(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5795798E-03  (-0.6999477E-03)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7254586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9435
  0.9435

  free energy =  -0.902810242132E+03  energy without entropy=  -0.902899671285E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  169(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1744895E-04  (-0.2962373E-04)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7276019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9060
  1.1772  0.6349

  free energy =  -0.902810224683E+03  energy without entropy=  -0.902896381537E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  169(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.7891314E-05  (-0.1972738E-04)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7252337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1694
  2.1779  1.0013  0.3291

  free energy =  -0.902810216792E+03  energy without entropy=  -0.902900727897E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  169(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.3825717E-04  (-0.1109074E-04)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7257488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1576
  2.3258  0.9887  0.9887  0.3270

  free energy =  -0.902810178534E+03  energy without entropy=  -0.902898555938E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  169(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.4180416E-05  (-0.3030068E-05)
 number of electron     595.9999726 magnetization 
 augmentation part       -4.7257488 magnetization 

  free energy =  -0.902810182715E+03  energy without entropy=  -0.902898509710E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6377       2 -87.6372       3 -87.6365       4 -87.6370       5 -88.0158
       6 -88.0172       7 -88.0169       8 -88.0155       9 -87.6256      10 -87.6227
      11 -87.6229      12 -87.6220      13 -87.6466      14 -87.6489      15 -87.6451
      16 -87.6473      17 -87.6386      18 -87.6385      19 -87.6383      20 -87.6371
      21 -88.0142      22 -88.0195      23 -88.0135      24 -88.0179      25 -87.6229
      26 -87.6247      27 -87.6228      28 -87.6221      29 -87.6493      30 -87.6472
      31 -87.6482      32 -87.6461      33 -87.6371      34 -87.6370      35 -87.6374
      36 -87.6380      37 -88.0152      38 -88.0136      39 -88.0156      40 -88.0146
      41 -87.6232      42 -87.6211      43 -87.6232      44 -87.6222      45 -87.6448
      46 -87.6476      47 -87.6455      48 -87.6495      49 -87.6380      50 -87.6377
      51 -87.6374      52 -87.6374      53 -88.0179      54 -88.0196      55 -88.0191
      56 -88.0174      57 -87.6242      58 -87.6227      59 -87.6220      60 -87.6212
      61 -87.6472      62 -87.6477      63 -87.6461      64 -87.6466      65 -87.6385
      66 -87.6382      67 -87.6380      68 -87.6383      69 -88.0135      70 -88.0199
      71 -88.0155      72 -88.0172      73 -87.6245      74 -87.6223      75 -87.6219
      76 -87.6248      77 -87.6477      78 -87.6469      79 -87.6480      80 -87.6456
      81 -87.6376      82 -87.6377      83 -87.6377      84 -87.6381      85 -88.0151
      86 -88.0154      87 -88.0168      88 -88.0167      89 -87.6240      90 -87.6219
      91 -87.6242      92 -87.6229      93 -87.6450      94 -87.6473      95 -87.6452
      96 -87.6480      97 -86.2571      98 -74.8179      99 -74.8142     100 -74.8206
     101 -74.8194     102 -74.8057     103 -74.8161     104 -74.8188     105 -74.8162
     106 -74.8173     107 -74.8129     108 -74.8173     109 -74.8283     110 -74.8156
     111 -74.8175     112 -74.8132     113 -74.8137     114 -74.8101     115 -74.8163
     116 -74.8175     117 -74.8232     118 -74.8115     119 -74.8252     120 -74.8134
     121 -74.8189     122 -38.2144     123 -38.2096     124 -38.2122     125 -38.2056
     126 -38.1953     127 -38.2099     128 -38.1967     129 -38.2051     130 -38.2151
     131 -38.1963     132 -38.2115     133 -38.2247     134 -38.2001     135 -38.2155
     136 -38.2179     137 -38.2041     138 -38.1944     139 -38.1996     140 -38.1971
     141 -38.2115     142 -38.1938     143 -38.2104     144 -38.2012     145 -38.2011
     146 -35.0264     147 -34.7225     148 -34.7975     149 -34.7891     150 -34.7088
     151 -35.0079     152 -35.0139     153 -34.7847     154 -34.7138     155 -34.7084
     156 -34.7769     157 -35.0017     158 -33.5184     159 -33.5173     160 -66.0617
     161 -66.0628     162 -52.1438     163 -52.1316     164 -52.1398     165 -52.1332
 
 
 
 E-fermi :   2.2634     XC(G=0):  -6.8023     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4988      2.00000
      2     -19.4970      2.00000
      3     -19.4704      2.00000
      4     -19.4691      2.00000
      5     -19.4674      2.00000
      6     -19.4641      2.00000
      7     -19.0168      2.00000
      8     -19.0145      2.00000
      9     -19.0134      2.00000
     10     -19.0130      2.00000
     11     -19.0120      2.00000
     12     -19.0114      2.00000
     13     -19.0107      2.00000
     14     -19.0103      2.00000
     15     -19.0084      2.00000
     16     -19.0063      2.00000
     17     -19.0052      2.00000
     18     -19.0039      2.00000
     19     -18.6044      2.00000
     20     -18.6021      2.00000
     21     -18.5985      2.00000
     22     -18.5981      2.00000
     23     -18.5601      2.00000
     24     -18.5594      2.00000
     25     -15.4818      2.00000
     26     -15.2337      2.00000
     27     -10.5680      2.00000
     28     -10.5017      2.00000
     29     -10.2333      2.00000
     30      -9.9001      2.00000
     31      -9.7638      2.00000
     32      -9.7633      2.00000
     33      -9.4505      2.00000
     34      -9.4499      2.00000
     35      -9.4357      2.00000
     36      -9.0311      2.00000
     37      -9.0304      2.00000
     38      -8.9203      2.00000
     39      -8.7722      2.00000
     40      -8.6114      2.00000
     41      -8.6108      2.00000
     42      -8.3933      2.00000
     43      -8.3930      2.00000
     44      -8.3483      2.00000
     45      -8.2796      2.00000
     46      -8.2778      2.00000
     47      -8.2567      2.00000
     48      -8.2556      2.00000
     49      -8.1346      2.00000
     50      -8.1178      2.00000
     51      -8.1170      2.00000
     52      -8.1155      2.00000
     53      -8.1153      2.00000
     54      -8.1046      2.00000
     55      -8.1034      2.00000
     56      -8.0375      2.00000
     57      -8.0348      2.00000
     58      -8.0197      2.00000
     59      -8.0179      2.00000
     60      -8.0170      2.00000
     61      -8.0165      2.00000
     62      -8.0158      2.00000
     63      -8.0146      2.00000
     64      -7.8085      2.00000
     65      -7.8069      2.00000
     66      -7.8061      2.00000
     67      -7.8051      2.00000
     68      -7.7829      2.00000
     69      -7.7795      2.00000
     70      -7.6782      2.00000
     71      -7.4291      2.00000
     72      -7.4268      2.00000
     73      -7.3922      2.00000
     74      -7.3910      2.00000
     75      -7.3903      2.00000
     76      -7.3902      2.00000
     77      -7.1929      2.00000
     78      -7.1904      2.00000
     79      -7.1832      2.00000
     80      -7.1793      2.00000
     81      -6.9909      2.00000
     82      -6.9887      2.00000
     83      -6.9707      2.00000
     84      -6.8755      2.00000
     85      -6.8748      2.00000
     86      -6.7722      2.00000
     87      -6.7715      2.00000
     88      -6.7713      2.00000
     89      -6.7710      2.00000
     90      -6.4417      2.00000
     91      -6.1797      2.00000
     92      -6.1782      2.00000
     93      -6.1508      2.00000
     94      -6.1476      2.00000
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    293       0.6073      2.00000
    294       0.6077      2.00000
    295       0.6533      2.00000
    296       0.6546      2.00000
    297       1.4787      2.00000
    298       2.1047      1.97673
    299       2.5056     -0.07086
    300       2.5068     -0.07090
    301       2.7700     -0.00199
    302       2.7706     -0.00197
    303       3.0219     -0.00000
    304       3.0236     -0.00000
    305       3.3195     -0.00000
    306       3.3204     -0.00000
    307       3.3282     -0.00000
    308       3.3285     -0.00000
    309       3.3293     -0.00000
    310       3.3295     -0.00000
    311       3.4276     -0.00000
    312       3.4278     -0.00000
    313       3.4280     -0.00000
    314       3.4286     -0.00000
    315       3.6495     -0.00000
    316       3.6499     -0.00000
    317       3.6702     -0.00000
    318       3.6712     -0.00000
    319       3.6717     -0.00000
    320       3.6730     -0.00000
    321       3.7004     -0.00000
    322       3.7016     -0.00000
    323       3.7036     -0.00000
    324       3.7054     -0.00000
    325       3.7850     -0.00000
    326       3.7858     -0.00000
    327       3.7875     -0.00000
    328       3.7881     -0.00000
    329       4.0729     -0.00000
    330       4.0738     -0.00000
    331       4.0753     -0.00000
    332       4.0757     -0.00000
    333       4.1191     -0.00000
    334       4.1219     -0.00000
    335       4.2153     -0.00000
    336       4.2166     -0.00000
    337       4.2294     -0.00000
    338       4.2298     -0.00000
    339       4.4037     -0.00000
    340       4.4052     -0.00000
    341       4.4063     -0.00000
    342       4.4085     -0.00000
    343       4.5013     -0.00000
    344       4.5019     -0.00000
    345       4.5024     -0.00000
    346       4.5032     -0.00000
    347       4.5043     -0.00000
    348       4.5050     -0.00000
    349       4.5550     -0.00000
    350       4.5557     -0.00000
    351       4.5562     -0.00000
    352       4.5577     -0.00000
    353       4.5971     -0.00000
    354       4.5985     -0.00000
    355       4.8335     -0.00000
    356       4.8345     -0.00000
    357       4.8351     -0.00000
    358       4.8357     -0.00000
    359       4.9636     -0.00000
    360       4.9637     -0.00000
    361       5.0033     -0.00000
    362       5.0035     -0.00000
    363       5.0038     -0.00000
    364       5.0042     -0.00000
    365       5.0078     -0.00000
    366       5.0090     -0.00000
    367       5.1358     -0.00000
    368       5.1363     -0.00000
    369       5.1373     -0.00000
    370       5.1381     -0.00000
    371       5.1556     -0.00000
    372       5.1573     -0.00000
    373       5.3241     -0.00000
    374       5.3244     -0.00000
    375       5.3675     -0.00000
    376       5.3680     -0.00000
    377       5.3684     -0.00000
    378       5.3690     -0.00000
    379       5.4240     -0.00000
    380       5.4250     -0.00000
    381       5.4258     -0.00000
    382       5.4267     -0.00000
    383       5.6587     -0.00000
    384       5.6595     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.861  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.933   0.000   0.000
  0.000   0.000   0.000   4.255   0.000   0.000   7.933   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.933   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.933   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23714.11582-33638.37352 23885.86365    43.72765   -45.14169    96.41346
  Hartree 30553.40200-24481.02674 29681.93770    29.08189   -44.30182    70.35833
  E(xc)   -2173.64622 -2177.04258 -2170.85574     0.05565     0.02458     0.05846
  Local  -61688.18251 50612.66908-60909.20586   -70.70224    90.47295  -165.07718
  n-local  2965.97026  2971.77387  2980.82263     0.34009     0.15559     0.52348
  augment  -398.45133  -385.43288  -397.46684    -0.07780    -0.04249    -0.06266
  Kinetic  6758.68965  6813.47342  6615.91069    -2.10720    -1.09797    -2.22825
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7513322    -21.6083338    -50.6427576      0.3180609      0.0691653     -0.0143813
  in kB       -2.5510976     -9.5847304    -22.4634245      0.1410811      0.0306794     -0.0063791
  external PRESSURE =     -11.5330842 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.184E-03 0.277E+02 0.171E+01   0.609E-03 -.276E+02 -.174E+01   0.186E-02 -.508E-01 0.622E-01   -.394E-04 -.317E-03 -.101E-03
   -.855E-02 -.160E+02 0.176E+01   0.773E-02 0.159E+02 -.173E+01   0.183E-02 0.578E-01 -.645E-01   -.428E-04 0.125E-03 0.494E-04
   0.171E-02 0.276E+02 0.159E+01   -.285E-02 -.276E+02 -.155E+01   0.242E-02 -.532E-01 -.724E-01   -.404E-04 -.215E-03 -.624E-04
   -.259E-02 -.164E+02 0.878E+00   0.170E-02 0.163E+02 -.910E+00   0.173E-02 0.606E-01 0.654E-01   -.534E-04 0.342E-04 0.406E-04
   0.134E+01 -.148E+03 -.359E+02   -.136E+01 0.147E+03 0.372E+02   0.122E-01 0.138E+01 -.130E+01   -.437E-03 0.585E-04 0.475E-03
   0.243E+01 0.163E+03 0.589E+02   -.241E+01 -.162E+03 -.602E+02   -.193E-01 -.135E+01 0.134E+01   -.600E-03 0.999E-03 -.493E-03
   0.222E+01 -.142E+03 0.653E+02   -.221E+01 0.140E+03 -.666E+02   -.437E-02 0.139E+01 0.132E+01   -.257E-03 0.297E-03 -.103E-03
   0.264E+01 0.167E+03 -.473E+02   -.265E+01 -.165E+03 0.486E+02   0.635E-02 -.137E+01 -.131E+01   -.252E-03 0.476E-03 -.236E-03
   0.136E+00 0.109E+03 0.658E+01   -.118E+00 -.109E+03 -.708E+01   -.125E-01 0.308E+00 0.488E+00   -.138E-03 0.255E-03 -.764E-04
   0.109E+00 -.100E+03 0.396E+01   -.844E-01 0.101E+03 -.344E+01   -.241E-01 -.322E+00 -.521E+00   -.200E-03 0.714E-03 0.677E-04
   0.172E+00 0.106E+03 0.185E+01   -.154E+00 -.107E+03 -.133E+01   -.233E-01 0.316E+00 -.523E+00   0.113E-05 -.116E-03 0.375E-04
   0.207E+00 -.103E+03 0.507E+01   -.186E+00 0.103E+03 -.561E+01   -.324E-01 -.304E+00 0.539E+00   -.205E-03 0.884E-03 0.113E-03
   -.387E-01 -.586E+02 0.355E+01   0.278E-01 0.585E+02 -.351E+01   0.986E-02 0.834E-01 -.880E-02   -.108E-03 0.501E-03 -.204E-03
   0.499E-01 0.716E+02 0.204E+01   -.533E-01 -.715E+02 -.210E+01   0.760E-02 -.928E-01 0.223E-01   -.939E-04 -.428E-03 0.230E-03
   -.170E-02 -.569E+02 0.353E+01   -.486E-02 0.569E+02 -.356E+01   0.662E-02 0.471E-01 -.195E-01   -.627E-04 0.364E-03 -.852E-04
   0.281E-01 0.721E+02 0.950E+00   -.416E-01 -.720E+02 -.913E+00   0.160E-01 -.602E-01 0.281E-02   -.600E-04 -.236E-03 0.168E-03
   -.899E-02 0.276E+02 -.821E+00   0.804E-02 -.276E+02 0.792E+00   0.352E-02 -.608E-01 0.633E-01   -.280E-04 -.279E-03 -.745E-04
   -.782E-02 -.140E+02 0.187E+00   0.877E-02 0.140E+02 -.158E+00   0.777E-03 0.593E-01 -.600E-01   -.368E-04 0.178E-03 0.896E-04
   -.106E-01 0.277E+02 -.142E+01   0.897E-02 -.277E+02 0.145E+01   0.271E-02 -.637E-01 -.612E-01   -.253E-04 -.191E-03 -.641E-04
   -.572E-02 -.143E+02 0.116E+01   0.543E-02 0.142E+02 -.120E+01   0.107E-02 0.591E-01 0.721E-01   -.265E-04 0.682E-04 0.716E-04
   0.298E+00 -.131E+03 -.575E+02   -.305E+00 0.129E+03 0.589E+02   -.774E-03 0.137E+01 -.133E+01   -.405E-03 0.883E-03 -.239E-03
   0.195E+01 0.149E+03 0.517E+02   -.195E+01 -.148E+03 -.530E+02   -.392E-02 -.140E+01 0.132E+01   -.291E-03 0.130E-03 -.265E-05
   0.156E+01 -.139E+03 0.386E+02   -.155E+01 0.138E+03 -.399E+02   -.284E-02 0.137E+01 0.130E+01   -.493E-04 0.967E-03 0.594E-04
   0.220E+01 0.152E+03 -.467E+02   -.218E+01 -.150E+03 0.480E+02   -.264E-01 -.141E+01 -.132E+01   -.206E-03 0.467E-03 0.435E-03
   0.195E+00 0.105E+03 0.459E-02   -.165E+00 -.105E+03 -.515E+00   -.277E-01 0.308E+00 0.513E+00   -.214E-03 -.180E-04 -.162E-03
   -.911E-01 -.889E+02 -.129E+01   0.122E+00 0.892E+02 0.182E+01   -.331E-01 -.297E+00 -.523E+00   -.231E-03 0.803E-03 0.225E-03
   0.133E+00 0.106E+03 -.578E+01   -.114E+00 -.107E+03 0.630E+01   -.211E-01 0.344E+00 -.529E+00   -.742E-04 -.748E-04 -.222E-03
   0.118E+00 -.908E+02 0.625E+01   -.951E-01 0.910E+02 -.680E+01   -.262E-01 -.292E+00 0.539E+00   -.271E-04 0.931E-03 0.204E-03
   -.543E-01 -.552E+02 -.171E+01   0.419E-01 0.551E+02 0.174E+01   0.969E-02 0.661E-01 0.602E-02   -.124E-03 0.682E-03 -.862E-04
   -.173E-01 0.690E+02 0.145E+00   -.482E-04 -.689E+02 -.193E+00   0.183E-01 -.758E-01 0.141E-01   -.747E-04 -.537E-03 0.247E-03
   -.832E-02 -.564E+02 -.284E+01   0.555E-02 0.563E+02 0.282E+01   0.524E-02 0.464E-01 -.174E-01   -.641E-05 0.541E-03 -.725E-04
   0.809E-01 0.693E+02 0.112E+01   -.744E-01 -.692E+02 -.108E+01   0.151E-02 -.676E-01 -.336E-02   -.518E-04 -.353E-03 0.710E-04
   -.345E-02 0.279E+02 -.974E+00   0.813E-03 -.278E+02 0.939E+00   0.372E-02 -.568E-01 0.758E-01   -.431E-04 -.209E-03 0.414E-04
   -.674E-02 -.157E+02 -.187E+01   0.573E-02 0.157E+02 0.191E+01   0.216E-02 0.611E-01 -.722E-01   -.371E-04 0.209E-03 -.532E-05
   -.233E-02 0.279E+02 -.619E-01   0.258E-02 -.278E+02 0.963E-01   0.234E-02 -.494E-01 -.735E-01   -.211E-04 -.140E-03 0.731E-04
   -.115E-01 -.151E+02 -.213E+01   0.106E-01 0.151E+02 0.209E+01   0.169E-02 0.590E-01 0.709E-01   -.185E-04 0.178E-03 -.694E-04
   0.205E+01 -.160E+03 -.606E+02   -.204E+01 0.158E+03 0.619E+02   -.788E-02 0.139E+01 -.128E+01   -.316E-04 0.112E-02 -.372E-03
   0.223E+01 0.163E+03 0.435E+02   -.222E+01 -.162E+03 -.448E+02   -.144E-01 -.138E+01 0.129E+01   -.765E-04 -.305E-03 0.368E-03
   0.242E+01 -.162E+03 0.507E+02   -.241E+01 0.161E+03 -.520E+02   -.490E-02 0.138E+01 0.129E+01   -.217E-03 0.125E-02 -.163E-03
   0.247E+01 0.159E+03 -.604E+02   -.245E+01 -.157E+03 0.617E+02   -.219E-01 -.140E+01 -.131E+01   -.204E-04 0.106E-03 0.254E-03
   0.236E+00 0.112E+03 -.280E+00   -.205E+00 -.112E+03 -.253E+00   -.259E-01 0.326E+00 0.530E+00   -.126E-03 -.250E-03 -.353E-04
   0.542E-01 -.993E+02 -.874E+01   -.349E-01 0.996E+02 0.928E+01   -.249E-01 -.305E+00 -.546E+00   -.126E-03 0.924E-03 0.894E-04
   0.206E+00 0.113E+03 -.216E+01   -.186E+00 -.113E+03 0.269E+01   -.159E-01 0.304E+00 -.526E+00   -.393E-04 -.227E-03 -.114E-03
   0.294E-01 -.958E+02 -.543E+01   -.110E-01 0.962E+02 0.489E+01   -.198E-01 -.300E+00 0.551E+00   -.917E-04 0.740E-03 0.671E-04
   0.702E-03 -.609E+02 -.228E+01   -.627E-02 0.608E+02 0.231E+01   0.561E-02 0.453E-01 0.249E-01   -.757E-04 0.623E-03 -.132E-03
   0.496E-02 0.715E+02 -.195E+01   -.146E-01 -.714E+02 0.192E+01   0.945E-02 -.748E-01 0.770E-03   -.735E-04 -.401E-03 0.749E-04
   0.252E-02 -.615E+02 -.145E+00   -.996E-02 0.614E+02 0.111E+00   0.776E-02 0.609E-01 -.205E-01   -.116E-03 0.320E-03 -.113E-03
   0.639E-02 0.707E+02 -.240E+01   -.124E-01 -.706E+02 0.245E+01   0.962E-02 -.982E-01 -.398E-02   -.298E-04 -.284E-03 -.974E-04
   0.313E-02 0.277E+02 0.171E+01   -.454E-02 -.276E+02 -.174E+01   0.267E-02 -.501E-01 0.621E-01   0.403E-04 -.275E-03 -.592E-04
   0.795E-02 -.160E+02 0.175E+01   -.893E-02 0.159E+02 -.172E+01   0.146E-02 0.582E-01 -.636E-01   0.279E-04 0.413E-04 0.333E-05
   0.532E-03 0.276E+02 0.158E+01   -.123E-02 -.276E+02 -.155E+01   0.231E-02 -.521E-01 -.703E-01   0.323E-04 -.270E-03 -.460E-04
   0.310E-02 -.163E+02 0.882E+00   -.269E-02 0.163E+02 -.912E+00   0.107E-02 0.583E-01 0.649E-01   0.426E-04 0.890E-04 0.238E-04
   0.350E+01 -.149E+03 -.363E+02   -.351E+01 0.148E+03 0.376E+02   0.398E-02 0.139E+01 -.130E+01   0.372E-03 0.795E-03 0.104E-03
   0.298E+01 0.164E+03 0.592E+02   -.295E+01 -.163E+03 -.606E+02   -.257E-01 -.139E+01 0.135E+01   0.552E-03 0.905E-04 0.176E-03
   0.315E+01 -.139E+03 0.662E+02   -.312E+01 0.137E+03 -.675E+02   -.257E-01 0.136E+01 0.133E+01   0.748E-04 0.126E-02 0.434E-03
   0.263E+01 0.167E+03 -.474E+02   -.263E+01 -.166E+03 0.488E+02   -.529E-02 -.138E+01 -.132E+01   -.148E-04 -.155E-03 -.399E-03
   0.247E+00 0.109E+03 0.662E+01   -.236E+00 -.109E+03 -.713E+01   -.105E-01 0.302E+00 0.518E+00   0.216E-03 -.516E-05 0.107E-03
   0.403E+00 -.100E+03 0.388E+01   -.376E+00 0.101E+03 -.336E+01   -.351E-01 -.328E+00 -.520E+00   0.140E-03 0.870E-03 0.722E-04
   0.282E+00 0.106E+03 0.180E+01   -.254E+00 -.107E+03 -.128E+01   -.208E-01 0.329E+00 -.531E+00   -.147E-03 -.139E-03 0.272E-04
   0.286E+00 -.103E+03 0.516E+01   -.266E+00 0.103E+03 -.569E+01   -.212E-01 -.309E+00 0.538E+00   0.139E-03 0.782E-03 0.515E-04
   0.608E-01 -.586E+02 0.354E+01   -.675E-01 0.585E+02 -.350E+01   0.649E-02 0.836E-01 -.101E-01   0.309E-04 0.396E-03 -.372E-04
   0.100E+00 0.715E+02 0.209E+01   -.946E-01 -.714E+02 -.214E+01   0.321E-02 -.619E-01 0.773E-02   0.958E-04 -.354E-03 0.141E-03
   0.440E-01 -.568E+02 0.348E+01   -.495E-01 0.567E+02 -.352E+01   0.577E-02 0.549E-01 -.698E-02   0.490E-04 0.398E-03 -.155E-04
   0.852E-02 0.720E+02 0.997E+00   -.250E-01 -.720E+02 -.949E+00   0.165E-01 -.575E-01 -.579E-02   0.665E-04 -.417E-03 0.393E-04
   0.102E-01 0.276E+02 -.824E+00   -.964E-02 -.276E+02 0.794E+00   0.167E-02 -.617E-01 0.648E-01   0.236E-04 -.212E-03 -.545E-04
   0.921E-02 -.140E+02 0.186E+00   -.102E-01 0.140E+02 -.155E+00   0.173E-02 0.555E-01 -.610E-01   0.377E-04 0.217E-03 0.909E-04
   0.820E-02 0.277E+02 -.142E+01   -.108E-01 -.277E+02 0.146E+01   0.389E-02 -.584E-01 -.637E-01   0.323E-04 -.208E-03 -.553E-04
   0.530E-02 -.143E+02 0.117E+01   -.693E-02 0.142E+02 -.120E+01   0.208E-02 0.624E-01 0.694E-01   0.106E-04 0.124E-03 0.488E-04
   0.474E+01 -.134E+03 -.580E+02   -.474E+01 0.132E+03 0.593E+02   -.744E-02 0.138E+01 -.131E+01   0.422E-03 0.797E-03 -.425E-04
   0.305E+01 0.150E+03 0.515E+02   -.305E+01 -.149E+03 -.528E+02   0.664E-02 -.138E+01 0.134E+01   0.353E-03 -.183E-03 0.284E-03
   0.373E+01 -.136E+03 0.375E+02   -.371E+01 0.134E+03 -.389E+02   -.127E-01 0.139E+01 0.134E+01   0.753E-05 0.756E-03 -.298E-03
   0.294E+01 0.151E+03 -.470E+02   -.292E+01 -.150E+03 0.483E+02   -.260E-01 -.139E+01 -.130E+01   -.591E-04 -.219E-04 0.108E-03
   0.405E+00 0.105E+03 0.668E-01   -.376E+00 -.105E+03 -.570E+00   -.324E-01 0.302E+00 0.510E+00   0.138E-03 -.165E-03 -.197E-03
   0.565E+00 -.892E+02 -.135E+01   -.550E+00 0.895E+02 0.189E+01   -.214E-01 -.314E+00 -.544E+00   0.246E-03 0.758E-03 0.287E-03
   0.435E+00 0.106E+03 -.577E+01   -.407E+00 -.106E+03 0.629E+01   -.272E-01 0.340E+00 -.535E+00   0.157E-03 -.134E-03 -.289E-03
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 -----------------------------------------------------------------------------------------------
   0.466E+03 -.855E-01 -.158E+01   0.142E-12 -.178E-11 -.256E-12   -.466E+03 0.209E+00 0.166E+01   -.359E-01 0.111E-01 -.156E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002269     -0.002774      0.033288
      0.00000     12.39458      3.05075         0.000996      0.014452     -0.033969
      1.93346     10.46111      5.78509         0.001270     -0.013052     -0.036335
      1.93346     12.39458      1.68358         0.000817      0.016708      0.032828
      0.03096     18.24617      4.40541        -0.002190     -0.003232      0.011142
      0.03638      4.60591      3.06020         0.001397     -0.004877     -0.015246
      1.96367     18.24274      5.79386         0.003306      0.007849      0.002789
      1.96998      4.60919      1.67225         0.000570     -0.007660      0.012140
      0.00868      6.58561      4.40606         0.004937      0.007389     -0.010100
      0.00182     16.26726      3.06191         0.000417     -0.008500      0.004513
      1.94457      6.58888      5.79582        -0.005058     -0.006007      0.000111
      1.93627     16.26663      1.67039        -0.012410      0.000835      0.001296
      0.00000     14.32804      4.41792        -0.001097     -0.010081      0.033481
      0.00000      8.52765      3.05075         0.004106      0.009743     -0.033079
      1.93346     14.32804      5.78509         0.000026     -0.030382     -0.046225
      1.93346      8.52765      1.68358         0.002432      0.027261      0.039557
      0.00000     10.46111      9.88659         0.002560     -0.015293      0.033066
      0.00000     12.39458      8.51942         0.001716      0.013266     -0.030750
      1.93346     10.46111     11.25376         0.001085     -0.015860     -0.030000
      1.93346     12.39458      7.15225         0.000779      0.015832      0.032584
      0.02966     18.24408      9.87725        -0.008180      0.001153      0.006388
      0.03996      4.60661      8.52843        -0.004211      0.000861     -0.008713
      1.96334     18.24312     11.26454         0.004253     -0.003391     -0.019668
      1.97178      4.60913      7.13814         0.000119     -0.004060      0.008428
      0.00405      6.58569      9.87221         0.001348      0.004323      0.002007
      0.00237     16.26615      8.53114        -0.002854      0.010647      0.003926
      1.93799      6.58619     11.26576        -0.002578      0.006097     -0.009875
      1.93662     16.26567      7.14041        -0.003696      0.001756     -0.003783
      0.00000     14.32804      9.88659        -0.002741     -0.026082      0.041460
      0.00000      8.52765      8.51942         0.000916      0.010112     -0.034069
      1.93346     14.32804     11.25376         0.002485     -0.034104     -0.042786
      1.93346      8.52765      7.15225         0.008014      0.029755      0.036710
      0.00000     10.46111     15.35526         0.001062     -0.013272      0.039809
      0.00000     12.39458     13.98809         0.001141      0.017742     -0.034006
      1.93346     10.46111      0.31642         0.002593     -0.004800     -0.039527
      1.93346     12.39458     12.62092         0.000862      0.011760      0.039813
      0.02839     18.24500     15.34316         0.000773     -0.007599      0.010553
      0.03615      4.61083     13.99879        -0.000962     -0.003858     -0.011017
      1.96178     18.24537      0.32695         0.004726     -0.004166     -0.023520
      1.96960      4.60801     12.60951         0.005154     -0.005907      0.010787
      0.00391      6.58802     15.34472         0.005755      0.003644     -0.003451
      0.00388     16.26581     14.00070        -0.005687      0.001511     -0.000514
      1.93903      6.58858      0.32859         0.003612     -0.006782      0.004431
      1.93808     16.26505     12.60870        -0.001513      0.011790      0.008788
      0.00000     14.32804     15.35526        -0.000010     -0.032336      0.052481
      0.00000      8.52765     13.98809        -0.000227      0.020394     -0.033800
      1.93346     14.32804      0.31642         0.000228     -0.020578     -0.054958
      1.93346      8.52765     12.62092         0.003561      0.003702      0.044678
      3.86693     10.46111      4.41792         0.001334     -0.003179      0.034418
      3.86693     12.39458      3.05075         0.000537      0.014755     -0.034743
      5.80039     10.46111      5.78509         0.001670     -0.013674     -0.038226
      5.80039     12.39458      1.68358         0.001547      0.016857      0.033974
      3.89617     18.24784      4.40396         0.001842     -0.010324      0.011140
      3.90293      4.60284      3.06194        -0.000320      0.015302     -0.003641
      5.83039     18.24790      5.79125         0.001370     -0.015847     -0.000958
      5.83574      4.60502      1.67356        -0.005333      0.004573      0.004445
      3.87763      6.58607      4.40226         0.000668     -0.003223      0.008401
      3.86973     16.26761      3.06258        -0.008398     -0.008463      0.002875
      5.80858      6.58665      5.79875         0.007304      0.006965     -0.006031
      5.80219     16.26664      1.66984        -0.000442      0.001114      0.002953
      3.86693     14.32804      4.41792        -0.000090     -0.010464      0.034780
      3.86693      8.52765      3.05075         0.008999      0.026234     -0.043831
      5.80039     14.32804      5.78509         0.000332     -0.024153     -0.048026
      5.80039      8.52765      1.68358         0.000101      0.027551      0.042034
      3.86693     10.46111      9.88659         0.002295     -0.016926      0.034306
      3.86693     12.39458      8.51942         0.000818      0.013363     -0.030789
      5.80039     10.46111     11.25376         0.001389     -0.016382     -0.030756
      5.80039     12.39458      7.15225         0.000483      0.017376      0.035549
      3.89605     18.24480      9.87535        -0.000471     -0.011760      0.010047
      3.90506      4.60295      8.52670         0.005435      0.003178     -0.002841
      5.82901     18.24473     11.26362         0.001953     -0.006646     -0.015678
      5.84038      4.60640      7.14013        -0.004867      0.002667      0.004574
      3.87116      6.58370      9.87046        -0.002497      0.006081      0.005539
      3.87098     16.26612      8.53181        -0.005656      0.004160     -0.003949
      5.80406      6.58723     11.26560         0.000591     -0.001437     -0.011844
      5.80345     16.26867      7.13712        -0.008578     -0.003690      0.004588
      3.86693     14.32804      9.88659         0.002259     -0.029769      0.041877
      3.86693      8.52765      8.51942         0.000794      0.006915     -0.032231
      5.80039     14.32804     11.25376        -0.001040     -0.030003     -0.041326
      5.80039      8.52765      7.15225         0.004311      0.027156      0.037850
      3.86693     10.46111     15.35526         0.001145     -0.014363      0.041717
      3.86693     12.39458     13.98809         0.001051      0.018656     -0.035931
      5.80039     10.46111      0.31642         0.002882     -0.006477     -0.041783
      5.80039     12.39458     12.62092         0.001598      0.013186      0.041202
      3.89629     18.24672     15.34588         0.000358     -0.009727      0.011078
      3.90365      4.60957     13.99565         0.004754      0.000083     -0.008840
      5.83022     18.24628      0.32830         0.002996     -0.011095     -0.023367
      5.83788      4.60873     12.60822         0.003132     -0.001706      0.015777
      3.87372      6.58648     15.34293        -0.005553      0.010155     -0.000568
      3.87161     16.26788     14.00224        -0.009152     -0.011026     -0.004540
      5.80498      6.58589      0.33252        -0.000292      0.004741     -0.003821
      5.80412     16.26653     12.60790        -0.004401      0.006574      0.007311
      3.86693     14.32804     15.35526         0.001814     -0.026157      0.051279
      3.86693      8.52765     13.98809         0.005597      0.018081     -0.035307
      5.80039     14.32804      0.31642        -0.001463     -0.023429     -0.056611
      5.80039      8.52765     12.62092         0.000546      0.012645      0.045816
      7.51080     24.89682      8.56949        -0.004076     -0.022135      0.007752
      0.11893      3.29582      4.12982         0.017895      0.014446     -0.008886
      2.05463      3.30620      0.59440         0.006131     -0.004230      0.005494
      0.12093      3.30294      9.60641         0.010897      0.015737     -0.013872
      2.04962      3.30726      6.05790        -0.001091      0.001988     -0.000072
      0.11661      3.30869     15.07809         0.007182      0.001450     -0.011783
      2.05248      3.30267     11.53450         0.001756      0.005822     -0.000897
      3.98454      3.30065      4.14123         0.001425      0.010656     -0.008534
      5.91590      3.30538      0.59165         0.013201      0.000278      0.014066
      3.98420      3.29877      9.60395         0.013586      0.013266     -0.007566
      5.92203      3.30908      6.05533        -0.004654     -0.001731      0.010839
      3.98675      3.30487     15.07201        -0.001946      0.002550      0.000827
      5.92248      3.30489     11.53090         0.002528      0.005695      0.008266
      0.10953     19.55060      3.32947         0.005285     -0.003358     -0.003660
      2.04653     19.54507      6.87287        -0.010294      0.005678      0.006632
      0.10775     19.55267      8.80456         0.004741     -0.010756      0.003422
      2.04489     19.54777     12.34019        -0.006807     -0.003040      0.007599
      0.10640     19.54409     14.26049        -0.000638     -0.000487     -0.003081
      2.04008     19.54797      1.40494        -0.001945      0.006217      0.010154
      3.97299     19.55024      3.32567        -0.001476      0.002309     -0.007228
      5.91066     19.54997      6.87053        -0.008855      0.013683      0.011000
      3.97760     19.54825      8.79782        -0.007460     -0.009634     -0.008845
      5.90888     19.55215     12.33762        -0.007524     -0.008142      0.006319
      3.97606     19.54785     14.26606        -0.001656      0.002531     -0.008157
      5.91104     19.54686      1.40879        -0.007005      0.005571      0.002686
      7.09532      3.21777      4.78011        -0.012843      0.006045      0.020618
      1.29650      3.22730     -0.05522        -0.015219      0.004033     -0.014545
      7.09845      3.23188     10.25961        -0.012579     -0.005971      0.009273
      1.29224      3.23119      5.40601        -0.000871     -0.000868     -0.001174
      7.09244      3.23445     15.72924        -0.004738     -0.005174      0.007743
      1.29722      3.22811     10.88036        -0.006722     -0.003413     -0.001701
      3.22752      3.22565      4.79425        -0.004830      0.002605     -0.002984
      5.15892      3.23232     -0.06075        -0.007670     -0.004648     -0.010954
      3.22782      3.22469     10.25631        -0.005923     -0.000449      0.007279
      5.16239      3.23455      5.40549        -0.003509     -0.003631     -0.003613
      3.22988      3.22877     15.72380        -0.008616     -0.000300      0.006185
      5.16390      3.22454     10.88200        -0.008431      0.002648     -0.011115
      7.08477     19.62423      2.67843        -0.000038      0.001002     -0.004152
      1.28783     19.62748      7.52139        -0.001476     -0.001914     -0.000936
      7.08460     19.62552      8.15295         0.000612     -0.000481     -0.011576
      1.28457     19.62491     12.98830         0.003013      0.000428      0.006714
      7.08242     19.61436     13.60785         0.002676      0.011257      0.001650
      1.28203     19.62304      2.05673         0.003995     -0.000075     -0.002348
      3.21433     19.62504      2.67427         0.008609     -0.003688      0.004460
      5.15148     19.62075      7.52098         0.002886      0.007289      0.007388
      3.21904     19.62213      8.14647         0.009035      0.005762      0.002599
      5.15052     19.62618     12.98871         0.005471      0.004195      0.002027
      3.21686     19.62134     13.61593         0.003202      0.003988     -0.006582
      5.15090     19.62331      2.05796         0.002781     -0.000940     -0.001087
      6.97641     26.96781     10.40687         0.003354      0.021424     -0.009085
      5.39373     26.28009     10.86853         0.000350     -0.007331     -0.004867
      6.81021     26.05734     11.92962        -0.000883     -0.000095      0.002630
      6.64411     23.60359     11.84419        -0.002715     -0.002996      0.000205
      5.22006     23.63724     10.76997         0.001357      0.003502     -0.002726
      6.70623     22.78505     10.26332         0.003476     -0.035276     -0.018580
      6.60561     27.12411      7.10061        -0.008590     -0.000831     -0.002587
      6.12906     26.35713      5.56308        -0.002630     -0.005322      0.013451
      4.95599     26.46651      6.90320        -0.000563     -0.001217     -0.000185
      4.77233     23.83549      6.78965        -0.005699      0.002161      0.002180
      5.95589     23.89754      5.45606        -0.001440      0.004950      0.017333
      6.31305     22.94059      6.91631        -0.003874     -0.003011      0.001649
      0.64734     26.10926      8.52818         0.003110      0.008072     -0.002243
      0.47167     23.58113      8.43171        -0.007889      0.004572     -0.004364
      6.85903     24.88091     10.17532         0.009436     -0.001804     -0.006868
      6.51382     25.02264      7.15769         0.024608     -0.002852     -0.015683
      6.48772     26.09948     10.87212        -0.009291     -0.013661      0.009479
      6.32809     23.67505     10.78615        -0.001516      0.022928      0.016192
      6.02512     26.29757      6.66361        -0.005293      0.019463     -0.004495
      5.85565     23.87524      6.55843         0.001456     -0.007111     -0.006642
 -----------------------------------------------------------------------------------
    total drift:                               -0.004159      0.134187      0.080009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8101827149 eV

  energy  without entropy=     -902.8985097103  energy(sigma->0) =     -902.83962505
 
 d Force = 0.6637230E-03[ 0.266E-03, 0.106E-02]  d Energy = 0.6382232E-03 0.255E-04
 d Force =-0.5581441E+01[-0.558E+01,-0.559E+01]  d Ewald  =-0.5581441E+01-0.162E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000638  1 .order   -0.000664   -0.001061   -0.000266
  (g-gl).g = 0.157E-02      g.g   = 0.173E-02  gl.gl    = 0.283E-02
 g(Force)  = 0.173E-02   g(Stress)= 0.000E+00 ortho     = 0.146E-03
 gamma     =   0.55440
 trial     =   0.58641
 opt step  =   0.78260  (harmonic =   0.78260) maximal distance =0.00632566
 next E    =  -902.810253   (d E  =  -0.00071)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  170(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1302833E-04  (-0.3143895E-02)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.7263116 magnetization 

  free energy =  -0.902810165506E+03  energy without entropy=  -0.902898268555E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  170(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.7452598E-04  (-0.8342169E-04)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.7255377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8229
  0.8229

  free energy =  -0.902810240032E+03  energy without entropy=  -0.902899349885E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  170(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.1082102E-05  (-0.4556561E-05)
 number of electron     595.9999727 magnetization 
 augmentation part       -4.7255377 magnetization 

  free energy =  -0.902810241114E+03  energy without entropy=  -0.902897584945E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6383       2 -87.6377       3 -87.6370       4 -87.6376       5 -88.0160
       6 -88.0175       7 -88.0171       8 -88.0158       9 -87.6261      10 -87.6230
      11 -87.6232      12 -87.6222      13 -87.6470      14 -87.6495      15 -87.6454
      16 -87.6478      17 -87.6391      18 -87.6391      19 -87.6388      20 -87.6377
      21 -88.0145      22 -88.0196      23 -88.0136      24 -88.0179      25 -87.6234
      26 -87.6251      27 -87.6232      28 -87.6223      29 -87.6498      30 -87.6477
      31 -87.6486      32 -87.6465      33 -87.6377      34 -87.6376      35 -87.6380
      36 -87.6386      37 -88.0154      38 -88.0139      39 -88.0156      40 -88.0147
      41 -87.6236      42 -87.6214      43 -87.6235      44 -87.6223      45 -87.6453
      46 -87.6481      47 -87.6458      48 -87.6499      49 -87.6385      50 -87.6382
      51 -87.6379      52 -87.6379      53 -88.0180      54 -88.0199      55 -88.0192
      56 -88.0178      57 -87.6247      58 -87.6230      59 -87.6225      60 -87.6215
      61 -87.6475      62 -87.6483      63 -87.6464      64 -87.6473      65 -87.6390
      66 -87.6387      67 -87.6385      68 -87.6388      69 -88.0134      70 -88.0202
      71 -88.0155      72 -88.0176      73 -87.6250      74 -87.6226      75 -87.6223
      76 -87.6251      77 -87.6482      78 -87.6473      79 -87.6486      80 -87.6461
      81 -87.6382      82 -87.6383      83 -87.6384      84 -87.6387      85 -88.0152
      86 -88.0154      87 -88.0168      88 -88.0168      89 -87.6244      90 -87.6222
      91 -87.6246      92 -87.6232      93 -87.6454      94 -87.6478      95 -87.6456
      96 -87.6485      97 -86.2562      98 -74.8169      99 -74.8139     100 -74.8203
     101 -74.8181     102 -74.8067     103 -74.8153     104 -74.8196     105 -74.8173
     106 -74.8175     107 -74.8129     108 -74.8166     109 -74.8284     110 -74.8153
     111 -74.8167     112 -74.8141     113 -74.8146     114 -74.8113     115 -74.8174
     116 -74.8184     117 -74.8241     118 -74.8123     119 -74.8256     120 -74.8140
     121 -74.8190     122 -38.2189     123 -38.2116     124 -38.2146     125 -38.2047
     126 -38.1971     127 -38.2101     128 -38.1978     129 -38.2096     130 -38.2176
     131 -38.1974     132 -38.2111     133 -38.2268     134 -38.2020     135 -38.2146
     136 -38.2213     137 -38.2039     138 -38.1945     139 -38.1987     140 -38.1956
     141 -38.2103     142 -38.1917     143 -38.2098     144 -38.2006     145 -38.2002
     146 -35.0260     147 -34.7229     148 -34.7963     149 -34.7869     150 -34.7091
     151 -35.0106     152 -35.0104     153 -34.7791     154 -34.7089     155 -34.7060
     156 -34.7732     157 -34.9986     158 -33.5181     159 -33.5191     160 -66.0568
     161 -66.0619     162 -52.1417     163 -52.1303     164 -52.1373     165 -52.1312
 
 
 
 E-fermi :   2.2639     XC(G=0):  -6.8028     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4994      2.00000
      2     -19.4974      2.00000
      3     -19.4709      2.00000
      4     -19.4695      2.00000
      5     -19.4682      2.00000
      6     -19.4644      2.00000
      7     -19.0171      2.00000
      8     -19.0148      2.00000
      9     -19.0142      2.00000
     10     -19.0132      2.00000
     11     -19.0129      2.00000
     12     -19.0121      2.00000
     13     -19.0119      2.00000
     14     -19.0109      2.00000
     15     -19.0083      2.00000
     16     -19.0067      2.00000
     17     -19.0060      2.00000
     18     -19.0047      2.00000
     19     -18.6050      2.00000
     20     -18.6027      2.00000
     21     -18.5995      2.00000
     22     -18.5987      2.00000
     23     -18.5607      2.00000
     24     -18.5602      2.00000
     25     -15.4802      2.00000
     26     -15.2320      2.00000
     27     -10.5662      2.00000
     28     -10.4996      2.00000
     29     -10.2338      2.00000
     30      -9.9005      2.00000
     31      -9.7643      2.00000
     32      -9.7637      2.00000
     33      -9.4510      2.00000
     34      -9.4503      2.00000
     35      -9.4362      2.00000
     36      -9.0316      2.00000
     37      -9.0308      2.00000
     38      -8.9208      2.00000
     39      -8.7699      2.00000
     40      -8.6120      2.00000
     41      -8.6114      2.00000
     42      -8.3938      2.00000
     43      -8.3935      2.00000
     44      -8.3489      2.00000
     45      -8.2801      2.00000
     46      -8.2784      2.00000
     47      -8.2571      2.00000
     48      -8.2562      2.00000
     49      -8.1323      2.00000
     50      -8.1182      2.00000
     51      -8.1174      2.00000
     52      -8.1161      2.00000
     53      -8.1159      2.00000
     54      -8.1052      2.00000
     55      -8.1039      2.00000
     56      -8.0379      2.00000
     57      -8.0353      2.00000
     58      -8.0201      2.00000
     59      -8.0184      2.00000
     60      -8.0174      2.00000
     61      -8.0170      2.00000
     62      -8.0164      2.00000
     63      -8.0153      2.00000
     64      -7.8091      2.00000
     65      -7.8075      2.00000
     66      -7.8067      2.00000
     67      -7.8057      2.00000
     68      -7.7834      2.00000
     69      -7.7802      2.00000
     70      -7.6788      2.00000
     71      -7.4296      2.00000
     72      -7.4275      2.00000
     73      -7.3927      2.00000
     74      -7.3914      2.00000
     75      -7.3910      2.00000
     76      -7.3908      2.00000
     77      -7.1935      2.00000
     78      -7.1912      2.00000
     79      -7.1839      2.00000
     80      -7.1803      2.00000
     81      -6.9917      2.00000
     82      -6.9892      2.00000
     83      -6.9712      2.00000
     84      -6.8759      2.00000
     85      -6.8753      2.00000
     86      -6.7727      2.00000
     87      -6.7719      2.00000
     88      -6.7717      2.00000
     89      -6.7714      2.00000
     90      -6.4423      2.00000
     91      -6.1800      2.00000
     92      -6.1786      2.00000
     93      -6.1510      2.00000
     94      -6.1479      2.00000
     95      -6.1223      2.00000
     96      -6.0883      2.00000
     97      -6.0850      2.00000
     98      -6.0801      2.00000
     99      -6.0436      2.00000
    100      -6.0431      2.00000
    101      -6.0428      2.00000
    102      -6.0421      2.00000
    103      -5.6792      2.00000
    104      -5.4698      2.00000
    105      -5.4676      2.00000
    106      -5.4265      2.00000
    107      -5.4197      2.00000
    108      -5.3798      2.00000
    109      -5.3794      2.00000
    110      -5.3788      2.00000
    111      -5.3780      2.00000
    112      -5.1139      2.00000
    113      -5.1138      2.00000
    114      -5.1135      2.00000
    115      -5.1134      2.00000
    116      -5.0743      2.00000
    117      -5.0081      2.00000
    118      -5.0079      2.00000
    119      -4.8545      2.00000
    120      -4.8527      2.00000
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    319       3.6715     -0.00000
    320       3.6728     -0.00000
    321       3.7002     -0.00000
    322       3.7014     -0.00000
    323       3.7033     -0.00000
    324       3.7051     -0.00000
    325       3.7847     -0.00000
    326       3.7854     -0.00000
    327       3.7871     -0.00000
    328       3.7878     -0.00000
    329       4.0726     -0.00000
    330       4.0735     -0.00000
    331       4.0749     -0.00000
    332       4.0753     -0.00000
    333       4.1187     -0.00000
    334       4.1215     -0.00000
    335       4.2148     -0.00000
    336       4.2161     -0.00000
    337       4.2290     -0.00000
    338       4.2294     -0.00000
    339       4.4034     -0.00000
    340       4.4050     -0.00000
    341       4.4060     -0.00000
    342       4.4081     -0.00000
    343       4.5010     -0.00000
    344       4.5015     -0.00000
    345       4.5019     -0.00000
    346       4.5028     -0.00000
    347       4.5040     -0.00000
    348       4.5048     -0.00000
    349       4.5546     -0.00000
    350       4.5554     -0.00000
    351       4.5558     -0.00000
    352       4.5574     -0.00000
    353       4.5969     -0.00000
    354       4.5982     -0.00000
    355       4.8331     -0.00000
    356       4.8342     -0.00000
    357       4.8347     -0.00000
    358       4.8353     -0.00000
    359       4.9632     -0.00000
    360       4.9634     -0.00000
    361       5.0029     -0.00000
    362       5.0030     -0.00000
    363       5.0033     -0.00000
    364       5.0037     -0.00000
    365       5.0074     -0.00000
    366       5.0087     -0.00000
    367       5.1354     -0.00000
    368       5.1360     -0.00000
    369       5.1370     -0.00000
    370       5.1377     -0.00000
    371       5.1554     -0.00000
    372       5.1571     -0.00000
    373       5.3239     -0.00000
    374       5.3241     -0.00000
    375       5.3673     -0.00000
    376       5.3678     -0.00000
    377       5.3683     -0.00000
    378       5.3688     -0.00000
    379       5.4238     -0.00000
    380       5.4248     -0.00000
    381       5.4255     -0.00000
    382       5.4265     -0.00000
    383       5.6582     -0.00000
    384       5.6589     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.861  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.933   0.000   0.000
  0.000   0.000   0.000   4.255   0.000   0.000   7.933   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.933   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.933   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.000  -0.002  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.002  -0.002  -0.000   0.000   0.000  -0.000
  0.000   0.002   2.900  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23716.11166-33639.90170 23887.26171    43.57325   -45.26143    96.57324
  Hartree 30557.94366-24485.47071 29685.76126    29.02698   -44.34192    70.35704
  E(xc)   -2173.65736 -2177.05183 -2170.86668     0.05504     0.02359     0.05829
  Local  -61694.85318 50618.65382-60914.39330   -70.52363    90.59595  -165.21188
  n-local  2966.04046  2971.79760  2980.89555     0.34024     0.16061     0.52926
  augment  -398.45188  -385.43302  -397.47840    -0.07623    -0.04143    -0.06332
  Kinetic  6758.71434  6813.48303  6615.78099    -2.07544    -1.06929    -2.24076
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.8012936    -21.5718007    -50.6878643      0.3202205      0.0660607      0.0018691
  in kB       -2.5732588     -9.5685255    -22.4834323      0.1420391      0.0293023      0.0008290
  external PRESSURE =     -11.5417389 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.108E-02 0.277E+02 0.171E+01   0.141E-02 -.276E+02 -.174E+01   0.186E-02 -.509E-01 0.615E-01   0.397E-04 -.348E-02 0.562E-04
   -.938E-02 -.160E+02 0.176E+01   0.847E-02 0.159E+02 -.173E+01   0.177E-02 0.576E-01 -.638E-01   0.449E-04 0.501E-02 0.497E-03
   0.132E-02 0.276E+02 0.159E+01   -.250E-02 -.276E+02 -.155E+01   0.238E-02 -.533E-01 -.715E-01   0.486E-04 -.349E-02 0.538E-03
   -.326E-02 -.164E+02 0.879E+00   0.232E-02 0.163E+02 -.910E+00   0.166E-02 0.604E-01 0.646E-01   0.535E-04 0.500E-02 -.220E-03
   0.133E+01 -.148E+03 -.359E+02   -.134E+01 0.147E+03 0.372E+02   0.128E-01 0.137E+01 -.130E+01   0.675E-03 0.188E-01 0.124E-02
   0.240E+01 0.163E+03 0.589E+02   -.238E+01 -.162E+03 -.602E+02   -.173E-01 -.136E+01 0.135E+01   0.117E-02 -.156E-01 0.858E-03
   0.220E+01 -.142E+03 0.653E+02   -.219E+01 0.140E+03 -.666E+02   -.471E-02 0.139E+01 0.131E+01   0.675E-03 0.188E-01 0.143E-02
   0.262E+01 0.167E+03 -.473E+02   -.262E+01 -.165E+03 0.486E+02   0.738E-02 -.137E+01 -.131E+01   0.866E-03 -.150E-01 0.110E-02
   0.130E+00 0.109E+03 0.659E+01   -.113E+00 -.109E+03 -.709E+01   -.136E-01 0.304E+00 0.486E+00   0.191E-03 -.162E-01 0.329E-03
   0.107E+00 -.100E+03 0.396E+01   -.824E-01 0.101E+03 -.344E+01   -.230E-01 -.323E+00 -.520E+00   0.412E-03 0.172E-01 0.955E-03
   0.169E+00 0.106E+03 0.185E+01   -.151E+00 -.107E+03 -.133E+01   -.230E-01 0.317E+00 -.522E+00   0.123E-03 -.159E-01 0.434E-03
   0.204E+00 -.103E+03 0.508E+01   -.184E+00 0.103E+03 -.561E+01   -.316E-01 -.307E+00 0.536E+00   0.401E-03 0.168E-01 0.163E-03
   -.427E-01 -.586E+02 0.355E+01   0.311E-01 0.585E+02 -.351E+01   0.101E-01 0.833E-01 -.966E-02   0.159E-03 0.129E-01 0.651E-03
   0.476E-01 0.716E+02 0.205E+01   -.510E-01 -.715E+02 -.210E+01   0.745E-02 -.904E-01 0.208E-01   0.932E-04 -.111E-01 0.581E-04
   -.330E-02 -.570E+02 0.352E+01   -.324E-02 0.569E+02 -.355E+01   0.643E-02 0.492E-01 -.168E-01   0.847E-04 0.132E-01 0.876E-03
   0.272E-01 0.721E+02 0.954E+00   -.407E-01 -.720E+02 -.916E+00   0.159E-01 -.609E-01 0.162E-02   0.773E-04 -.113E-01 -.116E-03
   -.950E-02 0.276E+02 -.820E+00   0.848E-02 -.276E+02 0.792E+00   0.349E-02 -.608E-01 0.624E-01   0.296E-04 -.327E-02 -.325E-03
   -.855E-02 -.140E+02 0.188E+00   0.945E-02 0.140E+02 -.160E+00   0.741E-03 0.596E-01 -.590E-01   0.377E-04 0.543E-02 0.264E-03
   -.110E-01 0.277E+02 -.143E+01   0.936E-02 -.277E+02 0.146E+01   0.264E-02 -.637E-01 -.604E-01   0.165E-04 -.335E-02 0.116E-03
   -.612E-02 -.143E+02 0.116E+01   0.567E-02 0.142E+02 -.120E+01   0.110E-02 0.592E-01 0.712E-01   0.288E-04 0.543E-02 -.106E-03
   0.282E+00 -.131E+03 -.575E+02   -.292E+00 0.129E+03 0.589E+02   -.148E-03 0.138E+01 -.133E+01   0.535E-03 0.201E-01 -.306E-03
   0.195E+01 0.150E+03 0.517E+02   -.195E+01 -.148E+03 -.530E+02   -.381E-02 -.140E+01 0.133E+01   0.241E-03 -.168E-01 0.239E-04
   0.156E+01 -.139E+03 0.386E+02   -.155E+01 0.138E+03 -.399E+02   -.203E-02 0.136E+01 0.129E+01   0.123E-03 0.193E-01 -.141E-02
   0.219E+01 0.152E+03 -.467E+02   -.217E+01 -.150E+03 0.480E+02   -.240E-01 -.140E+01 -.131E+01   0.582E-03 -.163E-01 0.406E-03
   0.187E+00 0.105E+03 0.512E-02   -.160E+00 -.105E+03 -.515E+00   -.265E-01 0.305E+00 0.511E+00   0.270E-03 -.165E-01 -.374E-03
   -.955E-01 -.889E+02 -.129E+01   0.125E+00 0.892E+02 0.181E+01   -.339E-01 -.294E+00 -.523E+00   0.276E-03 0.183E-01 0.154E-03
   0.131E+00 0.106E+03 -.578E+01   -.112E+00 -.107E+03 0.630E+01   -.212E-01 0.343E+00 -.526E+00   0.594E-04 -.161E-01 0.862E-05
   0.115E+00 -.908E+02 0.626E+01   -.927E-01 0.910E+02 -.680E+01   -.255E-01 -.296E+00 0.537E+00   0.152E-03 0.178E-01 0.306E-03
   -.575E-01 -.552E+02 -.171E+01   0.448E-01 0.551E+02 0.175E+01   0.985E-02 0.645E-01 0.657E-02   0.128E-03 0.132E-01 -.234E-03
   -.191E-01 0.690E+02 0.153E+00   0.182E-02 -.689E+02 -.200E+00   0.181E-01 -.740E-01 0.133E-01   0.759E-04 -.112E-01 -.231E-03
   -.909E-02 -.564E+02 -.284E+01   0.632E-02 0.563E+02 0.282E+01   0.518E-02 0.461E-01 -.171E-01   0.122E-04 0.132E-01 -.308E-03
   0.799E-01 0.693E+02 0.113E+01   -.735E-01 -.692E+02 -.109E+01   0.153E-02 -.688E-01 -.503E-02   0.707E-04 -.114E-01 -.167E-03
   -.407E-02 0.279E+02 -.974E+00   0.140E-02 -.278E+02 0.940E+00   0.369E-02 -.569E-01 0.748E-01   0.327E-04 -.346E-02 -.421E-03
   -.724E-02 -.157E+02 -.187E+01   0.618E-02 0.157E+02 0.191E+01   0.210E-02 0.611E-01 -.712E-01   0.294E-04 0.502E-02 -.353E-04
   -.273E-02 0.279E+02 -.642E-01   0.295E-02 -.278E+02 0.974E-01   0.232E-02 -.498E-01 -.727E-01   0.174E-04 -.362E-02 0.224E-03
   -.117E-01 -.151E+02 -.213E+01   0.109E-01 0.151E+02 0.210E+01   0.162E-02 0.593E-01 0.701E-01   0.576E-05 0.524E-02 -.565E-03
   0.205E+01 -.160E+03 -.606E+02   -.204E+01 0.158E+03 0.619E+02   -.922E-02 0.139E+01 -.128E+01   0.164E-03 0.170E-01 -.113E-02
   0.223E+01 0.163E+03 0.435E+02   -.222E+01 -.162E+03 -.448E+02   -.139E-01 -.138E+01 0.129E+01   0.263E-03 -.151E-01 -.106E-02
   0.241E+01 -.162E+03 0.507E+02   -.240E+01 0.161E+03 -.520E+02   -.254E-02 0.137E+01 0.128E+01   0.428E-03 0.163E-01 0.453E-03
   0.247E+01 0.159E+03 -.604E+02   -.244E+01 -.157E+03 0.617E+02   -.233E-01 -.140E+01 -.131E+01   -.729E-04 -.156E-01 -.116E-02
   0.234E+00 0.112E+03 -.284E+00   -.203E+00 -.112E+03 -.249E+00   -.256E-01 0.325E+00 0.530E+00   0.143E-03 -.153E-01 -.217E-03
   0.525E-01 -.993E+02 -.874E+01   -.335E-01 0.996E+02 0.928E+01   -.240E-01 -.306E+00 -.547E+00   0.193E-03 0.172E-01 -.107E-02
   0.203E+00 0.113E+03 -.217E+01   -.183E+00 -.113E+03 0.270E+01   -.162E-01 0.305E+00 -.524E+00   0.617E-04 -.152E-01 0.540E-03
   0.294E-01 -.959E+02 -.543E+01   -.112E-01 0.962E+02 0.489E+01   -.205E-01 -.299E+00 0.550E+00   0.951E-04 0.178E-01 -.143E-02
   -.106E-02 -.609E+02 -.228E+01   -.444E-02 0.608E+02 0.231E+01   0.539E-02 0.445E-01 0.241E-01   0.813E-04 0.123E-01 -.458E-03
   0.366E-02 0.715E+02 -.195E+01   -.135E-01 -.714E+02 0.192E+01   0.952E-02 -.737E-01 0.933E-03   0.626E-04 -.110E-01 -.111E-03
   -.121E-02 -.615E+02 -.154E+00   -.692E-02 0.614E+02 0.118E+00   0.807E-02 0.631E-01 -.180E-01   0.149E-03 0.126E-01 0.251E-03
   0.544E-02 0.707E+02 -.241E+01   -.115E-01 -.706E+02 0.246E+01   0.956E-02 -.986E-01 -.464E-02   0.183E-04 -.112E-01 -.277E-03
   0.409E-02 0.277E+02 0.171E+01   -.538E-02 -.276E+02 -.174E+01   0.265E-02 -.502E-01 0.613E-01   -.393E-04 -.353E-02 -.271E-06
   0.861E-02 -.160E+02 0.175E+01   -.957E-02 0.159E+02 -.173E+01   0.146E-02 0.580E-01 -.629E-01   -.237E-04 0.508E-02 0.550E-03
   0.849E-03 0.276E+02 0.158E+01   -.151E-02 -.276E+02 -.155E+01   0.234E-02 -.522E-01 -.693E-01   -.407E-04 -.345E-02 0.515E-03
   0.371E-02 -.164E+02 0.883E+00   -.325E-02 0.163E+02 -.912E+00   0.105E-02 0.582E-01 0.639E-01   -.398E-04 0.495E-02 -.208E-03
   0.351E+01 -.149E+03 -.363E+02   -.351E+01 0.148E+03 0.376E+02   0.255E-02 0.139E+01 -.130E+01   -.468E-03 0.184E-01 0.118E-02
   0.300E+01 0.164E+03 0.592E+02   -.298E+01 -.163E+03 -.606E+02   -.271E-01 -.139E+01 0.135E+01   -.101E-02 -.152E-01 0.731E-03
   0.315E+01 -.139E+03 0.662E+02   -.312E+01 0.137E+03 -.675E+02   -.250E-01 0.135E+01 0.133E+01   -.268E-04 0.184E-01 0.136E-02
   0.263E+01 0.167E+03 -.474E+02   -.263E+01 -.166E+03 0.488E+02   -.504E-02 -.138E+01 -.133E+01   -.791E-04 -.145E-01 0.736E-03
   0.257E+00 0.109E+03 0.662E+01   -.245E+00 -.109E+03 -.713E+01   -.118E-01 0.300E+00 0.516E+00   -.281E-03 -.160E-01 0.381E-04
   0.409E+00 -.100E+03 0.388E+01   -.382E+00 0.101E+03 -.336E+01   -.349E-01 -.330E+00 -.519E+00   -.581E-04 0.171E-01 0.954E-03
   0.277E+00 0.106E+03 0.180E+01   -.250E+00 -.107E+03 -.128E+01   -.188E-01 0.327E+00 -.529E+00   0.146E-03 -.160E-01 0.529E-03
   0.294E+00 -.103E+03 0.517E+01   -.272E+00 0.103E+03 -.570E+01   -.219E-01 -.309E+00 0.536E+00   -.685E-04 0.169E-01 0.284E-03
   0.608E-01 -.586E+02 0.355E+01   -.678E-01 0.585E+02 -.350E+01   0.672E-02 0.847E-01 -.121E-01   0.222E-05 0.130E-01 0.442E-03
   0.103E+00 0.715E+02 0.209E+01   -.972E-01 -.714E+02 -.214E+01   0.331E-02 -.617E-01 0.797E-02   -.923E-04 -.113E-01 0.212E-03
   0.437E-01 -.568E+02 0.348E+01   -.493E-01 0.567E+02 -.352E+01   0.583E-02 0.569E-01 -.461E-02   -.271E-04 0.132E-01 0.790E-03
   0.969E-02 0.721E+02 0.997E+00   -.260E-01 -.720E+02 -.949E+00   0.165E-01 -.567E-01 -.574E-02   -.906E-04 -.111E-01 0.371E-04
   0.107E-01 0.276E+02 -.823E+00   -.101E-01 -.276E+02 0.794E+00   0.167E-02 -.616E-01 0.640E-01   -.218E-04 -.334E-02 -.348E-03
   0.100E-01 -.141E+02 0.187E+00   -.108E-01 0.140E+02 -.157E+00   0.164E-02 0.557E-01 -.601E-01   -.371E-04 0.540E-02 0.259E-03
   0.868E-02 0.277E+02 -.143E+01   -.112E-01 -.277E+02 0.146E+01   0.389E-02 -.584E-01 -.629E-01   -.246E-04 -.332E-02 0.122E-03
   0.545E-02 -.143E+02 0.117E+01   -.709E-02 0.142E+02 -.120E+01   0.205E-02 0.623E-01 0.686E-01   -.640E-05 0.539E-02 -.795E-04
   0.476E+01 -.134E+03 -.580E+02   -.475E+01 0.132E+03 0.593E+02   -.859E-02 0.137E+01 -.130E+01   -.382E-03 0.201E-01 -.752E-03
   0.306E+01 0.151E+03 0.515E+02   -.306E+01 -.149E+03 -.528E+02   0.435E-02 -.139E+01 0.134E+01   -.366E-03 -.167E-01 -.212E-03
   0.373E+01 -.136E+03 0.375E+02   -.372E+01 0.134E+03 -.389E+02   -.121E-01 0.139E+01 0.134E+01   0.132E-03 0.197E-01 -.109E-02
   0.294E+01 0.151E+03 -.470E+02   -.292E+01 -.150E+03 0.483E+02   -.252E-01 -.139E+01 -.130E+01   0.254E-03 -.162E-01 0.750E-03
   0.408E+00 0.105E+03 0.645E-01   -.378E+00 -.105E+03 -.568E+00   -.323E-01 0.301E+00 0.509E+00   -.139E-03 -.162E-01 -.360E-03
   0.576E+00 -.892E+02 -.135E+01   -.559E+00 0.895E+02 0.189E+01   -.227E-01 -.313E+00 -.545E+00   -.151E-03 0.184E-01 0.617E-05
   0.439E+00 0.106E+03 -.578E+01   -.410E+00 -.106E+03 0.630E+01   -.286E-01 0.338E+00 -.532E+00   -.208E-03 -.161E-01 0.337E-04
   0.381E+00 -.902E+02 0.649E+01   -.361E+00 0.904E+02 -.701E+01   -.286E-01 -.289E+00 0.529E+00   0.151E-03 0.179E-01 0.119E-03
   0.885E-01 -.553E+02 -.172E+01   -.941E-01 0.552E+02 0.176E+01   0.761E-02 0.543E-01 0.100E-01   -.281E-04 0.131E-01 -.177E-03
   0.425E-01 0.691E+02 0.850E-01   -.560E-01 -.690E+02 -.142E+00   0.144E-01 -.821E-01 0.250E-01   -.958E-04 -.113E-01 -.879E-04
   0.658E-01 -.563E+02 -.290E+01   -.741E-01 0.562E+02 0.286E+01   0.731E-02 0.557E-01 -.471E-02   -.344E-04 0.129E-01 -.399E-03
   0.741E-01 0.692E+02 0.116E+01   -.767E-01 -.691E+02 -.112E+01   0.664E-02 -.607E-01 -.522E-02   -.460E-06 -.113E-01 -.529E-04
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 -----------------------------------------------------------------------------------------------
   0.466E+03 -.230E+00 -.158E+01   -.568E-13 0.319E-11 -.412E-12   -.466E+03 0.159E+00 0.164E+01   0.118E+00 0.203E+00 0.120E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002309     -0.002691      0.033496
      0.00000     12.39458      3.05075         0.000994      0.014515     -0.034134
      1.93346     10.46111      5.78509         0.001328     -0.013121     -0.036597
      1.93346     12.39458      1.68358         0.000855      0.016786      0.033146
      0.03090     18.24606      4.40547        -0.002631     -0.004410      0.010508
      0.03628      4.60597      3.06012         0.002300     -0.006440     -0.010698
      1.96369     18.24283      5.79376         0.002103      0.007300      0.003522
      1.96993      4.60901      1.67223        -0.000494     -0.006159      0.011789
      0.00867      6.58586      4.40610         0.004134      0.004991     -0.012113
      0.00154     16.26721      3.06183         0.001817     -0.008216      0.006017
      1.94454      6.58874      5.79579        -0.004881     -0.004171      0.001368
      1.93605     16.26681      1.67049        -0.011854     -0.000485     -0.000930
      0.00000     14.32804      4.41792        -0.001234     -0.010234      0.033489
      0.00000      8.52765      3.05075         0.004209      0.011081     -0.033693
      1.93346     14.32804      5.78509         0.000056     -0.028899     -0.045610
      1.93346      8.52765      1.68358         0.002533      0.026737      0.039444
      0.00000     10.46111      9.88659         0.002588     -0.015251      0.033314
      0.00000     12.39458      8.51942         0.001760      0.013269     -0.030980
      1.93346     10.46111     11.25376         0.001139     -0.015866     -0.030193
      1.93346     12.39458      7.15225         0.000757      0.015993      0.032918
      0.02962     18.24402      9.87725        -0.008892      0.002122      0.003923
      0.03977      4.60673      8.52835        -0.002913      0.001053     -0.006674
      1.96318     18.24323     11.26449         0.005723     -0.006921     -0.020091
      1.97165      4.60906      7.13826         0.000510     -0.003045      0.007913
      0.00402      6.58587      9.87228         0.001706      0.002526      0.000348
      0.00225     16.26599      8.53115        -0.003898      0.012621      0.004302
      1.93799      6.58624     11.26560        -0.002566      0.005482     -0.007446
      1.93648     16.26592      7.14044        -0.002918     -0.001521     -0.004568
      0.00000     14.32804      9.88659        -0.002668     -0.027060      0.042059
      0.00000      8.52765      8.51942         0.000962      0.011031     -0.034564
      1.93346     14.32804     11.25376         0.002512     -0.034081     -0.042724
      1.93346      8.52765      7.15225         0.008069      0.028941      0.036409
      0.00000     10.46111     15.35526         0.001138     -0.013333      0.040137
      0.00000     12.39458     13.98809         0.001151      0.017891     -0.034333
      1.93346     10.46111      0.31642         0.002642     -0.004784     -0.039772
      1.93346     12.39458     12.62092         0.000899      0.011765      0.040036
      0.02838     18.24501     15.34312        -0.000294     -0.009610      0.012415
      0.03613      4.61088     13.99878        -0.000968     -0.004471     -0.010021
      1.96166     18.24557      0.32684         0.006176     -0.009922     -0.025518
      1.96959      4.60800     12.60954         0.004695     -0.005391      0.009043
      0.00391      6.58810     15.34470         0.005990      0.003052     -0.003057
      0.00378     16.26584     14.00079        -0.004702      0.000610     -0.001663
      1.93905      6.58850      0.32857         0.003412     -0.006205      0.004974
      1.93803     16.26504     12.60874        -0.002108      0.012596      0.008280
      0.00000     14.32804     15.35526         0.000042     -0.032430      0.052912
      0.00000      8.52765     13.98809        -0.000135      0.020905     -0.034290
      1.93346     14.32804      0.31642         0.000168     -0.019406     -0.054177
      1.93346      8.52765     12.62092         0.003636      0.003637      0.044517
      3.86693     10.46111      4.41792         0.001404     -0.003124      0.034674
      3.86693     12.39458      3.05075         0.000555      0.014842     -0.034964
      5.80039     10.46111      5.78509         0.001719     -0.013707     -0.038477
      5.80039     12.39458      1.68358         0.001553      0.016904      0.034279
      3.89622     18.24780      4.40406         0.001166     -0.012452      0.011833
      3.90291      4.60300      3.06185        -0.000003      0.014482     -0.002695
      5.83035     18.24795      5.79125         0.001645     -0.017778     -0.000910
      5.83572      4.60501      1.67360        -0.005731      0.005054      0.002643
      3.87765      6.58617      4.40238        -0.000272     -0.004043      0.006786
      3.86957     16.26770      3.06251        -0.008012     -0.009627      0.004151
      5.80851      6.58668      5.79871         0.008512      0.007007     -0.005034
      5.80202     16.26671      1.66984        -0.000478      0.000836      0.001437
      3.86693     14.32804      4.41792        -0.000170     -0.009964      0.034464
      3.86693      8.52765      3.05075         0.008974      0.026632     -0.043843
      5.80039     14.32804      5.78509         0.000281     -0.023108     -0.047462
      5.80039      8.52765      1.68358         0.000123      0.027908      0.042400
      3.86693     10.46111      9.88659         0.002327     -0.016936      0.034592
      3.86693     12.39458      8.51942         0.000883      0.013347     -0.031007
      5.80039     10.46111     11.25376         0.001439     -0.016369     -0.030958
      5.80039     12.39458      7.15225         0.000489      0.017504      0.035853
      3.89599     18.24468      9.87541        -0.000752     -0.013731      0.011381
      3.90508      4.60310      8.52666         0.003639      0.002506     -0.000892
      5.82900     18.24467     11.26353         0.001365     -0.008595     -0.015590
      5.84026      4.60640      7.14016        -0.004658      0.002371      0.002504
      3.87120      6.58380      9.87053        -0.002440      0.005594      0.004381
      3.87087     16.26599      8.53184        -0.006082      0.005931     -0.004019
      5.80412      6.58728     11.26551         0.000095     -0.002082     -0.009701
      5.80329     16.26880      7.13726        -0.007723     -0.005584      0.002912
      3.86693     14.32804      9.88659         0.002138     -0.030651      0.042424
      3.86693      8.52765      8.51942         0.000874      0.007409     -0.032442
      5.80039     14.32804     11.25376        -0.000920     -0.030594     -0.041726
      5.80039      8.52765      7.15225         0.004198      0.027301      0.038093
      3.86693     10.46111     15.35526         0.001187     -0.014431      0.042015
      3.86693     12.39458     13.98809         0.001054      0.018814     -0.036242
      5.80039     10.46111      0.31642         0.002930     -0.006427     -0.042010
      5.80039     12.39458     12.62092         0.001631      0.013141      0.041428
      3.89630     18.24670     15.34581        -0.001390     -0.011221      0.013298
      3.90360      4.60962     13.99559         0.005739      0.000409     -0.008864
      5.83015     18.24634      0.32811         0.002197     -0.013504     -0.024816
      5.83792      4.60868     12.60828         0.002235     -0.000837      0.014108
      3.87374      6.58647     15.34292        -0.005698      0.010512     -0.000590
      3.87151     16.26793     14.00226        -0.007858     -0.012122     -0.005628
      5.80500      6.58597      0.33250        -0.000212      0.003637     -0.003575
      5.80414     16.26644     12.60786        -0.006361      0.007075      0.009135
      3.86693     14.32804     15.35526         0.001775     -0.026002      0.051432
      3.86693      8.52765     13.98809         0.005608      0.018163     -0.035416
      5.80039     14.32804      0.31642        -0.001582     -0.023183     -0.056428
      5.80039      8.52765     12.62092         0.000586      0.012761      0.045930
      7.51176     24.89661      8.56911         0.003204     -0.018891      0.016149
      0.11861      3.29596      4.13015         0.028657      0.017757     -0.018468
      2.05418      3.30611      0.59435         0.011025     -0.004793      0.007259
      0.12080      3.30316      9.60643         0.015620      0.016181     -0.018208
      2.04941      3.30721      6.05814        -0.000258      0.000644     -0.001564
      0.11649      3.30875     15.07812         0.010150      0.002449     -0.014370
      2.05239      3.30264     11.53456         0.002950      0.006094      0.000759
      3.98465      3.30078      4.14111         0.002252      0.011218     -0.010167
      5.91577      3.30541      0.59163         0.020473      0.002137      0.021021
      3.98427      3.29889      9.60401         0.018275      0.015615     -0.013756
      5.92184      3.30910      6.05531        -0.002664     -0.000249      0.014230
      3.98670      3.30496     15.07190        -0.002227      0.001491      0.001524
      5.92239      3.30492     11.53088         0.006404      0.007021      0.012563
      0.10927     19.55032      3.32942         0.009745     -0.001698     -0.002915
      2.04614     19.54512      6.87271        -0.009937      0.007594      0.009283
      0.10755     19.55255      8.80431         0.009830     -0.012651      0.008305
      2.04476     19.54767     12.34013        -0.008259     -0.000133      0.011358
      0.10629     19.54394     14.26058        -0.001459      0.002677     -0.007007
      2.03991     19.54794      1.40464        -0.004274      0.010528      0.017032
      3.97304     19.55006      3.32586        -0.005160      0.006016     -0.013298
      5.91059     19.54995      6.87039        -0.011878      0.015508      0.014640
      3.97769     19.54800      8.79798        -0.011687     -0.006318     -0.015081
      5.90883     19.55197     12.33747        -0.008236     -0.005324      0.009441
      3.97595     19.54777     14.26619        -0.003042      0.005347     -0.012624
      5.91085     19.54675      1.40851        -0.008392      0.008533      0.006295
      7.09556      3.21834      4.78058        -0.023550      0.004362      0.027868
      1.29652      3.22751     -0.05566        -0.019450      0.003708     -0.016357
      7.09850      3.23203     10.25952        -0.017581     -0.006624      0.013312
      1.29238      3.23140      5.40575        -0.001667     -0.001057      0.000025
      7.09259      3.23453     15.72939        -0.007965     -0.005476      0.009499
      1.29720      3.22821     10.88042        -0.007866     -0.003768     -0.002764
      3.22756      3.22568      4.79391        -0.006022      0.001919     -0.000861
      5.15914      3.23256     -0.06068        -0.015774     -0.006031     -0.017429
      3.22800      3.22468     10.25612        -0.011316     -0.001111      0.011908
      5.16237      3.23474      5.40539        -0.005726     -0.004209     -0.005471
      3.22983      3.22889     15.72372        -0.008058     -0.000786      0.005947
      5.16401      3.22476     10.88201        -0.012922      0.001698     -0.014619
      7.08486     19.62395      2.67816        -0.003837      0.001125     -0.005907
      1.28759     19.62733      7.52155        -0.000541     -0.002239     -0.002535
      7.08470     19.62535      8.15270        -0.004838     -0.000078     -0.015285
      1.28453     19.62489     12.98844         0.004577      0.000059      0.004844
      7.08241     19.61438     13.60778         0.003745      0.010691      0.002985
      1.28203     19.62286      2.05682         0.006353      0.000000     -0.005111
      3.21428     19.62507      2.67438         0.013026     -0.004238      0.007979
      5.15158     19.62069      7.52121         0.005031      0.006855      0.004653
      3.21894     19.62220      8.14663         0.013545      0.005152      0.005966
      5.15053     19.62616     12.98871         0.006706      0.003724      0.000411
      3.21682     19.62131     13.61587         0.005123      0.003687     -0.004684
      5.15085     19.62316      2.05799         0.004696     -0.001180     -0.003098
      6.97638     26.96780     10.40630         0.003277      0.021431     -0.008562
      5.39367     26.27944     10.86672        -0.003425     -0.005671     -0.003779
      6.80926     26.05748     11.92900         0.000559      0.000494      0.010329
      6.64322     23.60326     11.84357        -0.002285     -0.004627      0.004397
      5.22011     23.63763     10.76817        -0.001415      0.002081     -0.002012
      6.70622     22.78484     10.26268         0.005071     -0.038089     -0.020184
      6.60553     27.12426      7.10135        -0.011079     -0.006704     -0.004716
      6.12818     26.35758      5.56366        -0.002281     -0.007245      0.015275
      4.95583     26.46593      6.90479         0.007356     -0.003244     -0.001951
      4.77228     23.83593      6.79116        -0.001676      0.003343      0.001266
      5.95494     23.89722      5.45657        -0.000801      0.006603      0.016721
      6.31286     22.94029      6.91691        -0.005664      0.004253     -0.000175
      0.64839     26.10918      8.52790         0.002963      0.006062     -0.002522
      0.47247     23.58086      8.43141        -0.006930      0.004092     -0.004924
      6.86000     24.88076     10.17521         0.007439     -0.005464     -0.007061
      6.51449     25.02271      7.15768         0.022787     -0.012370     -0.019762
      6.48762     26.09947     10.87149        -0.007002     -0.016095     -0.000222
      6.32805     23.67470     10.78540         0.000620      0.032014      0.011570
      6.02524     26.29716      6.66441        -0.014741      0.043377     -0.005210
      5.85567     23.87544      6.55910        -0.002717     -0.022020     -0.003454
 -----------------------------------------------------------------------------------
    total drift:                               -0.013170      0.131379      0.075925


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8102411143 eV

  energy  without entropy=     -902.8975849446  energy(sigma->0) =     -902.83935572
 
 d Force = 0.5337871E-04[ 0.177E-04, 0.890E-04]  d Energy = 0.5839934E-04-0.502E-05
 d Force =-0.1865716E+01[-0.187E+01,-0.187E+01]  d Ewald  =-0.1865716E+01-0.605E-07


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  171(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.9898696E-04  (-0.2643247E-01)
 number of electron     595.9999731 magnetization 
 augmentation part       -4.7264553 magnetization 

  free energy =  -0.902810339019E+03  energy without entropy=  -0.902898301812E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  171(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5378276E-03  (-0.6440490E-03)
 number of electron     595.9999731 magnetization 
 augmentation part       -4.7265310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9147
  0.9147

  free energy =  -0.902810876847E+03  energy without entropy=  -0.902900629058E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  171(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.2356144E-05  (-0.2778781E-04)
 number of electron     595.9999731 magnetization 
 augmentation part       -4.7283499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8515
  1.1460  0.5569

  free energy =  -0.902810874491E+03  energy without entropy=  -0.902896942422E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  171(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3111141E-04  (-0.1646344E-04)
 number of electron     595.9999731 magnetization 
 augmentation part       -4.7259144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1892
  2.2376  1.0020  0.3279

  free energy =  -0.902810843379E+03  energy without entropy=  -0.902901038556E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  171(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2189726E-04  (-0.1040341E-04)
 number of electron     595.9999731 magnetization 
 augmentation part       -4.7259910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1533
  2.3088  0.9894  0.9894  0.3257

  free energy =  -0.902810821482E+03  energy without entropy=  -0.902899224620E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  171(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.2143395E-05  (-0.2592115E-05)
 number of electron     595.9999731 magnetization 
 augmentation part       -4.7259910 magnetization 

  free energy =  -0.902810823625E+03  energy without entropy=  -0.902899206367E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6372       2 -87.6367       3 -87.6362       4 -87.6367       5 -88.0159
       6 -88.0168       7 -88.0168       8 -88.0157       9 -87.6252      10 -87.6225
      11 -87.6225      12 -87.6224      13 -87.6462      14 -87.6482      15 -87.6452
      16 -87.6472      17 -87.6380      18 -87.6381      19 -87.6377      20 -87.6369
      21 -88.0150      22 -88.0185      23 -88.0146      24 -88.0170      25 -87.6225
      26 -87.6248      27 -87.6232      28 -87.6223      29 -87.6490      30 -87.6465
      31 -87.6479      32 -87.6458      33 -87.6369      34 -87.6366      35 -87.6372
      36 -87.6375      37 -88.0157      38 -88.0144      39 -88.0164      40 -88.0154
      41 -87.6231      42 -87.6212      43 -87.6232      44 -87.6224      45 -87.6445
      46 -87.6471      47 -87.6453      48 -87.6489      49 -87.6375      50 -87.6373
      51 -87.6371      52 -87.6370      53 -88.0184      54 -88.0198      55 -88.0198
      56 -88.0171      57 -87.6242      58 -87.6232      59 -87.6222      60 -87.6217
      61 -87.6469      62 -87.6474      63 -87.6463      64 -87.6465      65 -87.6379
      66 -87.6378      67 -87.6373      68 -87.6380      69 -88.0142      70 -88.0203
      71 -88.0161      72 -88.0176      73 -87.6245      74 -87.6221      75 -87.6221
      76 -87.6253      77 -87.6474      78 -87.6463      79 -87.6478      80 -87.6453
      81 -87.6373      82 -87.6373      83 -87.6375      84 -87.6375      85 -88.0158
      86 -88.0158      87 -88.0175      88 -88.0172      89 -87.6239      90 -87.6222
      91 -87.6240      92 -87.6233      93 -87.6448      94 -87.6469      95 -87.6449
      96 -87.6476      97 -86.2583      98 -74.8163      99 -74.8125     100 -74.8216
     101 -74.8171     102 -74.8082     103 -74.8168     104 -74.8210     105 -74.8181
     106 -74.8195     107 -74.8145     108 -74.8183     109 -74.8291     110 -74.8141
     111 -74.8145     112 -74.8136     113 -74.8129     114 -74.8105     115 -74.8143
     116 -74.8171     117 -74.8218     118 -74.8129     119 -74.8246     120 -74.8117
     121 -74.8163     122 -38.2052     123 -38.2014     124 -38.2072     125 -38.2023
     126 -38.1934     127 -38.2096     128 -38.1999     129 -38.2042     130 -38.2146
     131 -38.1963     132 -38.2096     133 -38.2226     134 -38.1998     135 -38.2150
     136 -38.2182     137 -38.2051     138 -38.1967     139 -38.2007     140 -38.2006
     141 -38.2122     142 -38.1988     143 -38.2129     144 -38.2006     145 -38.2008
     146 -35.0177     147 -34.7294     148 -34.8040     149 -34.7957     150 -34.7127
     151 -34.9962     152 -35.0141     153 -34.7841     154 -34.7086     155 -34.7024
     156 -34.7796     157 -34.9992     158 -33.5124     159 -33.5252     160 -66.0616
     161 -66.0642     162 -52.1459     163 -52.1347     164 -52.1399     165 -52.1343
 
 
 
 E-fermi :   2.2633     XC(G=0):  -6.8026     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4982      2.00000
      2     -19.4959      2.00000
      3     -19.4697      2.00000
      4     -19.4677      2.00000
      5     -19.4666      2.00000
      6     -19.4637      2.00000
      7     -19.0165      2.00000
      8     -19.0134      2.00000
      9     -19.0131      2.00000
     10     -19.0116      2.00000
     11     -19.0113      2.00000
     12     -19.0096      2.00000
     13     -19.0092      2.00000
     14     -19.0089      2.00000
     15     -19.0078      2.00000
     16     -19.0065      2.00000
     17     -19.0057      2.00000
     18     -19.0041      2.00000
     19     -18.6047      2.00000
     20     -18.6016      2.00000
     21     -18.5978      2.00000
     22     -18.5975      2.00000
     23     -18.5597      2.00000
     24     -18.5587      2.00000
     25     -15.4815      2.00000
     26     -15.2329      2.00000
     27     -10.5659      2.00000
     28     -10.4994      2.00000
     29     -10.2331      2.00000
     30      -9.9004      2.00000
     31      -9.7637      2.00000
     32      -9.7631      2.00000
     33      -9.4509      2.00000
     34      -9.4502      2.00000
     35      -9.4365      2.00000
     36      -9.0318      2.00000
     37      -9.0313      2.00000
     38      -8.9214      2.00000
     39      -8.7720      2.00000
     40      -8.6126      2.00000
     41      -8.6121      2.00000
     42      -8.3932      2.00000
     43      -8.3928      2.00000
     44      -8.3494      2.00000
     45      -8.2805      2.00000
     46      -8.2792      2.00000
     47      -8.2563      2.00000
     48      -8.2558      2.00000
     49      -8.1345      2.00000
     50      -8.1175      2.00000
     51      -8.1170      2.00000
     52      -8.1162      2.00000
     53      -8.1158      2.00000
     54      -8.1045      2.00000
     55      -8.1032      2.00000
     56      -8.0375      2.00000
     57      -8.0357      2.00000
     58      -8.0199      2.00000
     59      -8.0184      2.00000
     60      -8.0172      2.00000
     61      -8.0171      2.00000
     62      -8.0165      2.00000
     63      -8.0161      2.00000
     64      -7.8087      2.00000
     65      -7.8074      2.00000
     66      -7.8065      2.00000
     67      -7.8060      2.00000
     68      -7.7833      2.00000
     69      -7.7806      2.00000
     70      -7.6790      2.00000
     71      -7.4293      2.00000
     72      -7.4275      2.00000
     73      -7.3919      2.00000
     74      -7.3910      2.00000
     75      -7.3910      2.00000
     76      -7.3906      2.00000
     77      -7.1939      2.00000
     78      -7.1911      2.00000
     79      -7.1841      2.00000
     80      -7.1808      2.00000
     81      -6.9905      2.00000
     82      -6.9892      2.00000
     83      -6.9709      2.00000
     84      -6.8754      2.00000
     85      -6.8751      2.00000
     86      -6.7719      2.00000
     87      -6.7717      2.00000
     88      -6.7712      2.00000
     89      -6.7710      2.00000
     90      -6.4415      2.00000
     91      -6.1792      2.00000
     92      -6.1785      2.00000
     93      -6.1503      2.00000
     94      -6.1474      2.00000
     95      -6.1214      2.00000
     96      -6.0877      2.00000
     97      -6.0846      2.00000
     98      -6.0800      2.00000
     99      -6.0428      2.00000
    100      -6.0424      2.00000
    101      -6.0422      2.00000
    102      -6.0418      2.00000
    103      -5.6782      2.00000
    104      -5.4692      2.00000
    105      -5.4679      2.00000
    106      -5.4276      2.00000
    107      -5.4208      2.00000
    108      -5.3790      2.00000
    109      -5.3786      2.00000
    110      -5.3781      2.00000
    111      -5.3776      2.00000
    112      -5.1130      2.00000
    113      -5.1130      2.00000
    114      -5.1127      2.00000
    115      -5.1126      2.00000
    116      -5.0731      2.00000
    117      -5.0072      2.00000
    118      -5.0070      2.00000
    119      -4.8543      2.00000
    120      -4.8532      2.00000
    121      -4.8510      2.00000
    122      -4.8494      2.00000
    123      -4.6893      2.00000
    124      -4.6805      2.00000
    125      -4.6796      2.00000
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    323       3.7041     -0.00000
    324       3.7059     -0.00000
    325       3.7846     -0.00000
    326       3.7849     -0.00000
    327       3.7870     -0.00000
    328       3.7875     -0.00000
    329       4.0730     -0.00000
    330       4.0739     -0.00000
    331       4.0750     -0.00000
    332       4.0753     -0.00000
    333       4.1185     -0.00000
    334       4.1213     -0.00000
    335       4.2155     -0.00000
    336       4.2167     -0.00000
    337       4.2296     -0.00000
    338       4.2299     -0.00000
    339       4.4037     -0.00000
    340       4.4055     -0.00000
    341       4.4063     -0.00000
    342       4.4081     -0.00000
    343       4.5013     -0.00000
    344       4.5019     -0.00000
    345       4.5023     -0.00000
    346       4.5031     -0.00000
    347       4.5047     -0.00000
    348       4.5056     -0.00000
    349       4.5548     -0.00000
    350       4.5557     -0.00000
    351       4.5560     -0.00000
    352       4.5577     -0.00000
    353       4.5975     -0.00000
    354       4.5990     -0.00000
    355       4.8335     -0.00000
    356       4.8348     -0.00000
    357       4.8350     -0.00000
    358       4.8358     -0.00000
    359       4.9632     -0.00000
    360       4.9633     -0.00000
    361       5.0035     -0.00000
    362       5.0036     -0.00000
    363       5.0040     -0.00000
    364       5.0043     -0.00000
    365       5.0082     -0.00000
    366       5.0095     -0.00000
    367       5.1364     -0.00000
    368       5.1369     -0.00000
    369       5.1380     -0.00000
    370       5.1384     -0.00000
    371       5.1567     -0.00000
    372       5.1585     -0.00000
    373       5.3238     -0.00000
    374       5.3244     -0.00000
    375       5.3683     -0.00000
    376       5.3690     -0.00000
    377       5.3695     -0.00000
    378       5.3699     -0.00000
    379       5.4241     -0.00000
    380       5.4250     -0.00000
    381       5.4258     -0.00000
    382       5.4267     -0.00000
    383       5.6588     -0.00000
    384       5.6594     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.861  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.933   0.000   0.000
  0.000   0.000   0.000   4.255   0.000   0.000   7.933   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.933   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.933   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23723.34790-33647.07408 23892.52237    42.74942   -46.25748    96.44595
  Hartree 30561.93918-24487.89147 29687.49994    28.78381   -44.76592    70.26531
  E(xc)   -2173.65615 -2177.03383 -2170.84952     0.05471     0.02233     0.05809
  Local  -61706.24833 50628.03582-60921.07485   -69.54921    91.86944  -164.96621
  n-local  2966.29451  2971.63667  2980.87422     0.30675     0.13456     0.51305
  augment  -398.43775  -385.41576  -397.48835    -0.06997    -0.03408    -0.06290
  Kinetic  6758.71970  6813.72170  6615.51543    -1.96107    -0.96264    -2.22619
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.6899466    -21.6699310    -50.6497561      0.3144448      0.0062125      0.0271050
  in kB       -2.5238690     -9.6120528    -22.4665288      0.1394772      0.0027556      0.0120229
  external PRESSURE =     -11.5341502 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.356E-02 0.277E+02 0.172E+01   0.389E-02 -.276E+02 -.174E+01   0.186E-02 -.502E-01 0.630E-01   -.156E-04 -.251E-03 -.850E-04
   -.107E-01 -.160E+02 0.176E+01   0.988E-02 0.159E+02 -.173E+01   0.152E-02 0.576E-01 -.651E-01   -.228E-04 0.332E-03 0.357E-04
   -.180E-03 0.276E+02 0.159E+01   -.818E-03 -.276E+02 -.155E+01   0.226E-02 -.530E-01 -.723E-01   -.818E-05 -.116E-03 -.383E-04
   -.521E-02 -.164E+02 0.877E+00   0.452E-02 0.163E+02 -.910E+00   0.143E-02 0.602E-01 0.658E-01   -.189E-04 0.222E-03 0.984E-05
   0.132E+01 -.148E+03 -.359E+02   -.133E+01 0.147E+03 0.372E+02   0.782E-02 0.138E+01 -.131E+01   -.153E-03 -.734E-03 0.115E-02
   0.241E+01 0.163E+03 0.589E+02   -.239E+01 -.162E+03 -.602E+02   -.199E-01 -.134E+01 0.135E+01   -.241E-03 0.704E-03 -.886E-03
   0.211E+01 -.142E+03 0.654E+02   -.210E+01 0.140E+03 -.667E+02   -.828E-02 0.139E+01 0.131E+01   -.248E-03 0.416E-03 0.970E-03
   0.256E+01 0.167E+03 -.473E+02   -.257E+01 -.166E+03 0.486E+02   0.976E-02 -.137E+01 -.131E+01   -.191E-03 0.214E-03 0.376E-03
   0.123E+00 0.109E+03 0.659E+01   -.104E+00 -.109E+03 -.709E+01   -.162E-01 0.291E+00 0.488E+00   -.541E-04 0.316E-04 -.358E-04
   0.115E+00 -.100E+03 0.397E+01   -.890E-01 0.101E+03 -.344E+01   -.235E-01 -.317E+00 -.518E+00   -.800E-04 0.168E-03 0.262E-03
   0.166E+00 0.107E+03 0.185E+01   -.148E+00 -.107E+03 -.133E+01   -.208E-01 0.322E+00 -.518E+00   -.306E-04 -.563E-03 0.116E-03
   0.191E+00 -.103E+03 0.509E+01   -.172E+00 0.103E+03 -.562E+01   -.254E-01 -.307E+00 0.528E+00   -.334E-03 0.248E-03 0.662E-04
   -.490E-01 -.586E+02 0.354E+01   0.380E-01 0.585E+02 -.350E+01   0.935E-02 0.810E-01 -.617E-02   -.270E-04 0.614E-03 -.206E-03
   0.431E-01 0.716E+02 0.208E+01   -.459E-01 -.715E+02 -.213E+01   0.728E-02 -.814E-01 0.131E-01   -.686E-04 -.620E-03 0.340E-03
   -.526E-02 -.570E+02 0.352E+01   -.748E-03 0.569E+02 -.355E+01   0.579E-02 0.549E-01 -.144E-01   0.112E-04 0.546E-03 -.117E-03
   0.254E-01 0.721E+02 0.968E+00   -.386E-01 -.720E+02 -.930E+00   0.159E-01 -.640E-01 0.464E-03   -.313E-04 -.313E-03 0.185E-03
   -.101E-01 0.276E+02 -.823E+00   0.916E-02 -.276E+02 0.792E+00   0.332E-02 -.595E-01 0.636E-01   0.176E-07 -.328E-03 -.881E-05
   -.106E-01 -.140E+02 0.195E+00   0.116E-01 0.140E+02 -.165E+00   0.578E-03 0.599E-01 -.604E-01   -.979E-05 0.295E-03 0.996E-04
   -.115E-01 0.277E+02 -.143E+01   0.101E-01 -.277E+02 0.146E+01   0.255E-02 -.629E-01 -.621E-01   -.461E-05 -.219E-03 0.127E-04
   -.603E-02 -.143E+02 0.117E+01   0.542E-02 0.143E+02 -.121E+01   0.104E-02 0.600E-01 0.718E-01   0.211E-04 0.229E-03 0.169E-04
   0.274E+00 -.131E+03 -.576E+02   -.283E+00 0.129E+03 0.589E+02   0.337E-02 0.137E+01 -.134E+01   -.226E-03 0.108E-02 -.692E-03
   0.198E+01 0.149E+03 0.517E+02   -.198E+01 -.148E+03 -.530E+02   -.725E-02 -.138E+01 0.132E+01   -.160E-03 -.197E-03 -.362E-03
   0.155E+01 -.139E+03 0.386E+02   -.154E+01 0.138E+03 -.399E+02   -.638E-02 0.137E+01 0.131E+01   -.843E-04 0.582E-03 -.542E-03
   0.215E+01 0.152E+03 -.467E+02   -.213E+01 -.150E+03 0.480E+02   -.174E-01 -.139E+01 -.131E+01   -.282E-03 -.202E-03 0.549E-03
   0.174E+00 0.105E+03 -.262E-02   -.147E+00 -.105E+03 -.511E+00   -.243E-01 0.298E+00 0.508E+00   -.137E-03 -.320E-03 -.231E-03
   -.107E+00 -.889E+02 -.126E+01   0.136E+00 0.892E+02 0.179E+01   -.335E-01 -.294E+00 -.527E+00   -.188E-03 0.128E-02 0.337E-03
   0.128E+00 0.106E+03 -.582E+01   -.109E+00 -.107E+03 0.634E+01   -.207E-01 0.333E+00 -.513E+00   -.801E-04 -.202E-03 -.432E-03
   0.124E+00 -.907E+02 0.629E+01   -.993E-01 0.910E+02 -.683E+01   -.273E-01 -.305E+00 0.539E+00   0.106E-03 0.119E-02 0.284E-03
   -.670E-01 -.552E+02 -.171E+01   0.544E-01 0.551E+02 0.175E+01   0.100E-01 0.639E-01 0.811E-02   -.134E-03 0.819E-03 -.418E-04
   -.224E-01 0.690E+02 0.177E+00   0.589E-02 -.689E+02 -.221E+00   0.174E-01 -.696E-01 0.877E-02   -.324E-04 -.804E-03 0.381E-03
   -.835E-02 -.564E+02 -.285E+01   0.541E-02 0.563E+02 0.283E+01   0.505E-02 0.509E-01 -.153E-01   0.583E-04 0.571E-03 -.120E-03
   0.749E-01 0.693E+02 0.115E+01   -.687E-01 -.692E+02 -.111E+01   0.182E-02 -.723E-01 -.662E-02   -.635E-04 -.529E-03 0.157E-03
   -.545E-02 0.279E+02 -.980E+00   0.297E-02 -.278E+02 0.945E+00   0.362E-02 -.565E-01 0.758E-01   -.352E-04 -.968E-04 -.471E-04
   -.845E-02 -.157E+02 -.187E+01   0.750E-02 0.157E+02 0.191E+01   0.189E-02 0.610E-01 -.720E-01   -.388E-04 0.307E-03 0.237E-04
   -.316E-02 0.279E+02 -.646E-01   0.342E-02 -.278E+02 0.992E-01   0.230E-02 -.500E-01 -.736E-01   0.101E-04 -.601E-05 -.248E-04
   -.110E-01 -.151E+02 -.213E+01   0.103E-01 0.151E+02 0.210E+01   0.146E-02 0.593E-01 0.716E-01   0.148E-04 0.247E-03 -.125E-04
   0.203E+01 -.160E+03 -.606E+02   -.202E+01 0.158E+03 0.619E+02   -.117E-01 0.139E+01 -.129E+01   -.322E-04 0.342E-03 -.836E-03
   0.223E+01 0.163E+03 0.435E+02   -.222E+01 -.162E+03 -.448E+02   -.104E-01 -.137E+01 0.129E+01   0.524E-04 -.123E-02 0.138E-03
   0.236E+01 -.162E+03 0.506E+02   -.235E+01 0.161E+03 -.519E+02   -.278E-03 0.138E+01 0.131E+01   -.358E-03 -.192E-03 -.940E-03
   0.246E+01 0.159E+03 -.603E+02   -.243E+01 -.158E+03 0.617E+02   -.265E-01 -.139E+01 -.132E+01   -.574E-04 -.837E-03 0.165E-03
   0.229E+00 0.112E+03 -.298E+00   -.198E+00 -.112E+03 -.235E+00   -.257E-01 0.317E+00 0.532E+00   -.442E-04 -.388E-03 -.183E-03
   0.506E-01 -.993E+02 -.873E+01   -.311E-01 0.996E+02 0.928E+01   -.212E-01 -.308E+00 -.550E+00   -.932E-04 0.825E-03 0.118E-03
   0.201E+00 0.113E+03 -.218E+01   -.182E+00 -.113E+03 0.271E+01   -.202E-01 0.305E+00 -.521E+00   0.345E-04 -.473E-03 -.132E-03
   0.457E-01 -.959E+02 -.542E+01   -.253E-01 0.962E+02 0.488E+01   -.261E-01 -.300E+00 0.544E+00   0.625E-04 0.860E-03 0.142E-04
   -.575E-02 -.609E+02 -.229E+01   0.890E-03 0.608E+02 0.232E+01   0.486E-02 0.450E-01 0.247E-01   -.689E-04 0.623E-03 -.981E-04
   0.337E-02 0.715E+02 -.195E+01   -.128E-01 -.714E+02 0.192E+01   0.964E-02 -.704E-01 -.241E-02   -.168E-04 -.465E-03 0.325E-04
   -.138E-01 -.615E+02 -.175E+00   0.487E-02 0.614E+02 0.140E+00   0.859E-02 0.678E-01 -.157E-01   -.141E-03 0.306E-03 -.201E-03
   0.272E-02 0.708E+02 -.243E+01   -.899E-02 -.707E+02 0.247E+01   0.976E-02 -.100E+00 -.395E-02   -.284E-04 -.385E-03 -.193E-03
   0.679E-02 0.277E+02 0.171E+01   -.802E-02 -.276E+02 -.174E+01   0.261E-02 -.495E-01 0.626E-01   0.176E-04 -.140E-03 -.813E-04
   0.981E-02 -.160E+02 0.176E+01   -.108E-01 0.159E+02 -.173E+01   0.131E-02 0.581E-01 -.640E-01   0.756E-05 0.233E-03 0.407E-04
   0.227E-02 0.276E+02 0.159E+01   -.302E-02 -.275E+02 -.156E+01   0.240E-02 -.518E-01 -.702E-01   0.238E-05 -.207E-03 -.510E-04
   0.558E-02 -.163E+02 0.881E+00   -.515E-02 0.163E+02 -.912E+00   0.858E-03 0.582E-01 0.650E-01   0.550E-05 0.255E-03 -.106E-04
   0.351E+01 -.149E+03 -.362E+02   -.351E+01 0.148E+03 0.375E+02   0.134E-02 0.140E+01 -.131E+01   0.968E-04 0.104E-03 0.681E-03
   0.305E+01 0.164E+03 0.592E+02   -.302E+01 -.163E+03 -.606E+02   -.296E-01 -.139E+01 0.135E+01   0.382E-03 -.327E-03 0.227E-03
   0.313E+01 -.139E+03 0.661E+02   -.310E+01 0.137E+03 -.675E+02   -.252E-01 0.138E+01 0.135E+01   -.104E-03 0.543E-03 0.956E-03
   0.267E+01 0.167E+03 -.474E+02   -.267E+01 -.166E+03 0.487E+02   -.756E-02 -.137E+01 -.133E+01   0.986E-04 -.442E-03 0.137E-03
   0.277E+00 0.109E+03 0.662E+01   -.265E+00 -.109E+03 -.713E+01   -.151E-01 0.301E+00 0.510E+00   0.176E-03 -.485E-03 0.860E-04
   0.425E+00 -.100E+03 0.391E+01   -.398E+00 0.101E+03 -.338E+01   -.336E-01 -.328E+00 -.521E+00   0.432E-04 0.273E-03 0.462E-03
   0.259E+00 0.106E+03 0.181E+01   -.234E+00 -.107E+03 -.128E+01   -.151E-01 0.321E+00 -.525E+00   -.134E-03 -.459E-03 0.914E-04
   0.321E+00 -.103E+03 0.516E+01   -.297E+00 0.103E+03 -.569E+01   -.255E-01 -.306E+00 0.532E+00   0.233E-03 0.152E-03 -.833E-04
   0.583E-01 -.586E+02 0.355E+01   -.658E-01 0.585E+02 -.351E+01   0.679E-02 0.852E-01 -.109E-01   -.388E-04 0.491E-03 -.216E-06
   0.109E+00 0.715E+02 0.210E+01   -.104E+00 -.714E+02 -.215E+01   0.345E-02 -.634E-01 0.779E-02   0.811E-04 -.427E-03 0.155E-03
   0.387E-01 -.568E+02 0.348E+01   -.446E-01 0.568E+02 -.352E+01   0.569E-02 0.624E-01 -.276E-02   -.451E-04 0.564E-03 -.540E-04
   0.126E-01 0.720E+02 0.997E+00   -.293E-01 -.720E+02 -.951E+00   0.165E-01 -.555E-01 -.292E-02   0.399E-04 -.471E-03 0.200E-04
   0.113E-01 0.276E+02 -.825E+00   -.107E-01 -.276E+02 0.795E+00   0.170E-02 -.608E-01 0.649E-01   -.319E-05 -.235E-03 -.781E-05
   0.123E-01 -.140E+02 0.194E+00   -.129E-01 0.140E+02 -.162E+00   0.142E-02 0.559E-01 -.614E-01   0.432E-05 0.366E-03 0.120E-03
   0.945E-02 0.277E+02 -.143E+01   -.119E-01 -.277E+02 0.146E+01   0.381E-02 -.580E-01 -.640E-01   0.869E-05 -.178E-03 0.698E-05
   0.498E-02 -.143E+02 0.118E+01   -.656E-02 0.142E+02 -.121E+01   0.188E-02 0.628E-01 0.692E-01   -.371E-04 0.267E-03 0.372E-04
   0.478E+01 -.134E+03 -.580E+02   -.477E+01 0.132E+03 0.593E+02   -.102E-01 0.138E+01 -.131E+01   0.210E-03 0.657E-03 -.413E-03
   0.314E+01 0.150E+03 0.515E+02   -.314E+01 -.149E+03 -.528E+02   -.385E-02 -.137E+01 0.134E+01   0.504E-03 -.102E-02 0.319E-03
   0.372E+01 -.136E+03 0.375E+02   -.370E+01 0.134E+03 -.388E+02   -.164E-01 0.139E+01 0.136E+01   -.676E-04 0.545E-03 -.678E-03
   0.294E+01 0.151E+03 -.469E+02   -.292E+01 -.150E+03 0.483E+02   -.231E-01 -.139E+01 -.131E+01   -.247E-04 -.111E-02 0.189E-03
   0.416E+00 0.105E+03 0.500E-01   -.387E+00 -.105E+03 -.556E+00   -.314E-01 0.296E+00 0.504E+00   0.957E-04 -.442E-03 -.206E-03
   0.606E+00 -.891E+02 -.132E+01   -.588E+00 0.895E+02 0.186E+01   -.257E-01 -.312E+00 -.544E+00   0.154E-03 0.115E-02 0.328E-03
   0.446E+00 0.106E+03 -.583E+01   -.416E+00 -.107E+03 0.635E+01   -.312E-01 0.332E+00 -.518E+00   0.156E-03 -.348E-03 -.491E-03
   0.379E+00 -.901E+02 0.651E+01   -.358E+00 0.904E+02 -.704E+01   -.247E-01 -.293E+00 0.525E+00   -.193E-03 0.116E-02 0.453E-03
   0.909E-01 -.553E+02 -.173E+01   -.972E-01 0.552E+02 0.176E+01   0.783E-02 0.533E-01 0.122E-01   0.604E-04 0.905E-03 -.153E-03
   0.465E-01 0.691E+02 0.104E+00   -.604E-01 -.690E+02 -.159E+00   0.147E-01 -.806E-01 0.224E-01   0.361E-04 -.667E-03 0.281E-03
   0.645E-01 -.562E+02 -.290E+01   -.722E-01 0.562E+02 0.287E+01   0.691E-02 0.565E-01 -.584E-02   -.221E-04 0.769E-03 -.348E-04
   0.769E-01 0.692E+02 0.116E+01   -.795E-01 -.691E+02 -.112E+01   0.642E-02 -.601E-01 -.358E-02   0.289E-04 -.637E-03 0.404E-04
   0.337E-02 0.279E+02 -.975E+00   -.551E-02 -.278E+02 0.943E+00   0.315E-02 -.566E-01 0.745E-01   0.322E-04 -.110E-03 -.506E-04
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.442E+00 -.155E+01   0.227E-12 0.302E-11 0.185E-12   -.465E+03 0.564E+00 0.165E+01   -.270E-01 0.115E-01 0.219E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002258     -0.002334      0.032570
      0.00000     12.39458      3.05075         0.000785      0.014259     -0.033538
      1.93346     10.46111      5.78509         0.001336     -0.013214     -0.036485
      1.93346     12.39458      1.68358         0.000805      0.016803      0.032611
      0.03065     18.24564      4.40594        -0.002985     -0.001861      0.001012
      0.03606      4.60595      3.05957         0.002440      0.001766     -0.000318
      1.96378     18.24330      5.79360        -0.004291      0.007597      0.008713
      1.96977      4.60834      1.67253        -0.003214     -0.001896      0.002880
      0.00877      6.58669      4.40585         0.002077     -0.004487     -0.014149
      0.00084     16.26684      3.06179         0.002678     -0.003264      0.009133
      1.94432      6.58821      5.79574        -0.002645     -0.000644      0.006129
      1.93509     16.26730      1.67072        -0.006499     -0.003717     -0.008390
      0.00000     14.32804      4.41792        -0.001591     -0.012479      0.033610
      0.00000      8.52765      3.05075         0.004578      0.016451     -0.036217
      1.93346     14.32804      5.78509        -0.000127     -0.025430     -0.043811
      1.93346      8.52765      1.68358         0.002779      0.024674      0.037993
      0.00000     10.46111      9.88659         0.002492     -0.014957      0.032549
      0.00000     12.39458      8.51942         0.001705      0.013259     -0.030560
      1.93346     10.46111     11.25376         0.001138     -0.015683     -0.029748
      1.93346     12.39458      7.15225         0.000540      0.016126      0.032627
      0.02921     18.24393      9.87736        -0.005519      0.000243     -0.004238
      0.03916      4.60710      8.52794        -0.000886      0.012337     -0.004670
      1.96291     18.24332     11.26375        -0.000283     -0.004645     -0.002754
      1.97130      4.60877      7.13881         0.000391      0.000604      0.003217
      0.00397      6.58647      9.87247         0.002662     -0.002788     -0.006948
      0.00181     16.26594      8.53131        -0.004154      0.013373      0.003885
      1.93792      6.58655     11.26492        -0.001766      0.000132      0.004954
      1.93602     16.26658      7.14038        -0.002921     -0.007328     -0.004395
      0.00000     14.32804      9.88659        -0.002675     -0.028069      0.042071
      0.00000      8.52765      8.51942         0.000923      0.014047     -0.035551
      1.93346     14.32804     11.25376         0.002247     -0.031518     -0.040107
      1.93346      8.52765      7.15225         0.008077      0.025757      0.034459
      0.00000     10.46111     15.35526         0.001188     -0.013221      0.039626
      0.00000     12.39458     13.98809         0.000981      0.017957     -0.034292
      1.93346     10.46111      0.31642         0.002646     -0.004929     -0.039629
      1.93346     12.39458     12.62092         0.000855      0.011683      0.039196
      0.02833     18.24473     15.34339        -0.002089     -0.004614     -0.001094
      0.03607      4.61090     13.99844         0.001270      0.001841     -0.004582
      1.96151     18.24581      0.32577         0.006141     -0.005892     -0.001123
      1.96972      4.60781     12.60991         0.001214      0.004040      0.002516
      0.00408      6.58839     15.34456         0.005275     -0.001507     -0.002312
      0.00337     16.26595     14.00097        -0.001745     -0.001693     -0.002364
      1.93920      6.58808      0.32865        -0.000307     -0.005099      0.006991
      1.93780     16.26538     12.60909        -0.005623      0.009837      0.001818
      0.00000     14.32804     15.35526         0.000003     -0.032910      0.052755
      0.00000      8.52765     13.98809         0.000226      0.022715     -0.035670
      1.93346     14.32804      0.31642        -0.000443     -0.016275     -0.051634
      1.93346      8.52765     12.62092         0.003547      0.003565      0.042958
      3.86693     10.46111      4.41792         0.001479     -0.002971      0.033907
      3.86693     12.39458      3.05075         0.000450      0.014705     -0.034603
      5.80039     10.46111      5.78509         0.001737     -0.013553     -0.038248
      5.80039     12.39458      1.68358         0.001379      0.016800      0.033533
      3.89639     18.24729      4.40468        -0.000840     -0.005218      0.001738
      3.90283      4.60386      3.06152        -0.000413      0.013026     -0.000001
      5.83030     18.24757      5.79123         0.000669     -0.005554      0.013537
      5.83548      4.60515      1.67380        -0.004224      0.014023      0.000587
      3.87771      6.58634      4.40291        -0.003072     -0.002392      0.000499
      3.86888     16.26764      3.06246        -0.006299     -0.008886      0.004604
      5.80859      6.58695      5.79846         0.010489      0.003687     -0.001118
      5.80153     16.26693      1.66990        -0.001431     -0.000768     -0.003037
      3.86693     14.32804      4.41792        -0.000680     -0.010443      0.033714
      3.86693      8.52765      3.05075         0.008591      0.026127     -0.042525
      5.80039     14.32804      5.78509        -0.000211     -0.020686     -0.045769
      5.80039      8.52765      1.68358        -0.000031      0.028829      0.042457
      3.86693     10.46111      9.88659         0.002332     -0.016762      0.033902
      3.86693     12.39458      8.51942         0.000897      0.013194     -0.030532
      5.80039     10.46111     11.25376         0.001408     -0.016079     -0.030402
      5.80039     12.39458      7.15225         0.000346      0.017433      0.035361
      3.89580     18.24391      9.87593        -0.002910     -0.010912      0.000639
      3.90522      4.60358      8.52653        -0.001751      0.008321     -0.000109
      5.82899     18.24426     11.26281        -0.003428     -0.006248      0.002562
      5.83980      4.60647      7.14031        -0.002468      0.009420     -0.002854
      3.87124      6.58424      9.87087        -0.002149      0.002190     -0.002841
      3.87039     16.26579      8.53180        -0.007865      0.006200     -0.002014
      5.80428      6.58737     11.26498        -0.001262     -0.003731      0.002571
      5.80262     16.26899      7.13772        -0.003847     -0.009671      0.000344
      3.86693     14.32804      9.88659         0.001601     -0.031933      0.042331
      3.86693      8.52765      8.51942         0.000929      0.009026     -0.032823
      5.80039     14.32804     11.25376        -0.000702     -0.030657     -0.040804
      5.80039      8.52765      7.15225         0.003952      0.027981      0.038127
      3.86693     10.46111     15.35526         0.001121     -0.014294      0.041418
      3.86693     12.39458     13.98809         0.000865      0.018715     -0.036069
      5.80039     10.46111      0.31642         0.002948     -0.006285     -0.041601
      5.80039     12.39458     12.62092         0.001516      0.012881      0.040560
      3.89627     18.24630     15.34602        -0.004141     -0.002531     -0.004749
      3.90361      4.60978     13.99515         0.006013      0.003342     -0.000718
      5.83004     18.24609      0.32684         0.001230     -0.005005      0.001636
      5.83809      4.60852     12.60888        -0.000368      0.008083      0.002944
      3.87362      6.58677     15.34290        -0.003959      0.006345     -0.001800
      3.87100     16.26771     14.00217        -0.003164     -0.009832     -0.004182
      5.80504      6.58629      0.33231        -0.000064      0.001572     -0.003799
      5.80398     16.26638     12.60805        -0.007763      0.007072      0.005310
      3.86693     14.32804     15.35526         0.001422     -0.027238      0.051589
      3.86693      8.52765     13.98809         0.005254      0.019703     -0.036417
      5.80039     14.32804      0.31642        -0.002015     -0.022021     -0.055191
      5.80039      8.52765     12.62092         0.000601      0.011455      0.044281
      7.51452     24.89546      8.56856        -0.005745      0.014200      0.014475
      0.11861      3.29690      4.13052         0.000317      0.012605      0.009133
      2.05329      3.30572      0.59442        -0.003246     -0.007335     -0.011996
      0.12092      3.30426      9.60596        -0.009720      0.001369      0.012319
      2.04881      3.30712      6.05876         0.001750     -0.003009     -0.009442
      0.11646      3.30898     15.07777        -0.001590     -0.004831      0.003568
      2.05223      3.30273     11.53477        -0.000885      0.001025     -0.008517
      3.98502      3.30146      4.14050        -0.006518      0.006413      0.000178
      5.91601      3.30554      0.59220         0.002445     -0.004550     -0.001410
      3.98502      3.29967      9.60377         0.002454      0.005891      0.006383
      5.92121      3.30916      6.05568        -0.002542     -0.004523      0.005232
      3.98649      3.30528     15.07162        -0.009262     -0.001165      0.013420
      5.92234      3.30520     11.53120        -0.002165     -0.000223     -0.002381
      0.10886     19.54951      3.32918         0.008387     -0.003183     -0.001896
      2.04477     19.54551      6.87255         0.004701      0.007582      0.001074
      0.10732     19.55184      8.80388         0.007011     -0.008422      0.005403
      2.04415     19.54740     12.34029         0.001888     -0.001953      0.000180
      0.10594     19.54361     14.26060         0.005061      0.004420     -0.001897
      2.03932     19.54817      1.40433         0.007969      0.003039      0.002043
      3.97304     19.54973      3.32601         0.004659      0.000250      0.000061
      5.91003     19.55036      6.87046         0.002353      0.006037     -0.000324
      3.97759     19.54712      8.79796        -0.000785     -0.006481     -0.003352
      5.90843     19.55134     12.33734         0.002838     -0.005280     -0.000947
      3.97555     19.54772     14.26616         0.002495     -0.000401     -0.004359
      5.91006     19.54672      1.40794         0.002313      0.000449     -0.006745
      7.09551      3.22003      4.78272         0.003128      0.006783      0.001626
      1.29598      3.22820     -0.05737        -0.001279      0.006232      0.002270
      7.09812      3.23222     10.25968         0.005742     -0.002631     -0.006524
      1.29272      3.23195      5.40503        -0.001237     -0.000117      0.004294
      7.09275      3.23461     15.73010         0.004645     -0.002628     -0.003536
      1.29690      3.22837     10.88048        -0.001247     -0.001889      0.001994
      3.22751      3.22581      4.79294         0.001589      0.002348     -0.005200
      5.15928      3.23303     -0.06102         0.000064     -0.005189     -0.003030
      3.22816      3.22463     10.25595         0.003771      0.001605     -0.001050
      5.16215      3.23511      5.40495        -0.002432     -0.003656     -0.001895
      3.22946      3.22919     15.72369         0.000429     -0.000121     -0.001044
      5.16393      3.22542     10.88160        -0.001995      0.003670     -0.004565
      7.08496     19.62322      2.67725        -0.003636     -0.000305     -0.002866
      1.28693     19.62682      7.52193        -0.008401     -0.001918      0.003020
      7.08481     19.62488      8.15155        -0.002932     -0.001583     -0.010798
      1.28458     19.62483     12.98899        -0.002883     -0.002134      0.007415
      7.08250     19.61477     13.60767        -0.001397      0.007680      0.000612
      1.28224     19.62233      2.05693        -0.004054      0.000321      0.000689
      3.21453     19.62502      2.67494         0.003528     -0.004198      0.000423
      5.15202     19.62072      7.52197        -0.006383      0.005591      0.009401
      3.21908     19.62258      8.14724         0.002698      0.003812     -0.001764
      5.15077     19.62623     12.98871        -0.003079      0.001230      0.005034
      3.21687     19.62134     13.61556         0.001057      0.002018     -0.006078
      5.15086     19.62271      2.05796        -0.003073     -0.001942      0.000061
      6.97640     26.96842     10.40448        -0.011760     -0.006612      0.008205
      5.39339     26.27746     10.86163        -0.014104     -0.003898     -0.001664
      6.80664     26.05788     11.92761         0.001029      0.001446      0.016693
      6.64069     23.60221     11.84198         0.000527     -0.005418      0.014710
      5.22022     23.63877     10.76315        -0.005507      0.003283      0.000624
      6.70636     22.78310     10.26030        -0.011198      0.006657      0.008262
      6.60499     27.12447      7.10324        -0.006616     -0.002668     -0.003672
      6.12566     26.35859      5.56570        -0.001874     -0.003556      0.013377
      4.95562     26.46422      6.90910         0.016823     -0.004509     -0.002892
      4.77210     23.83724      6.79534         0.016124      0.004272     -0.001919
      5.95231     23.89656      5.45847         0.000495      0.003685      0.007494
      6.31216     22.93958      6.91856        -0.006244      0.011921     -0.004242
      0.65135     26.10913      8.52703        -0.005743     -0.009186     -0.001411
      0.47447     23.58024      8.43044        -0.001659     -0.005422     -0.005307
      6.86290     24.88021     10.17471         0.001616     -0.004245     -0.002802
      6.51703     25.02253      7.15705         0.023745     -0.013653     -0.008388
      6.48713     26.09897     10.86976         0.023427      0.003772     -0.030873
      6.32797     23.67472     10.78366         0.021614     -0.011496     -0.030827
      6.02510     26.29736      6.66646        -0.024558      0.024425     -0.007046
      5.85564     23.87531      6.56084        -0.018609     -0.018771      0.007339
 -----------------------------------------------------------------------------------
    total drift:                               -0.013486      0.133670      0.101254


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8108236253 eV

  energy  without entropy=     -902.8992063672  energy(sigma->0) =     -902.84028454
 
 d Force = 0.6026242E-03[ 0.201E-03, 0.100E-02]  d Energy = 0.5825110E-03 0.201E-04
 d Force =-0.5324539E+01[-0.532E+01,-0.533E+01]  d Ewald  =-0.5324539E+01-0.751E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000583  1 .order   -0.000603   -0.001005   -0.000201
  (g-gl).g = 0.149E-02      g.g   = 0.153E-02  gl.gl    = 0.173E-02
 g(Force)  = 0.153E-02   g(Stress)= 0.000E+00 ortho     = 0.904E-04
 gamma     =   0.86342
 trial     =   0.62565
 opt step  =   0.78165  (harmonic =   0.78165) maximal distance =0.00538148
 next E    =  -902.810869   (d E  =  -0.00063)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  172(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.5366215E-05  (-0.1650763E-02)
 number of electron     595.9999732 magnetization 
 augmentation part       -4.7267792 magnetization 

  free energy =  -0.902810816116E+03  energy without entropy=  -0.902899060021E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  172(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3842235E-04  (-0.4299994E-04)
 number of electron     595.9999732 magnetization 
 augmentation part       -4.7268478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8272
  0.8272

  free energy =  -0.902810854538E+03  energy without entropy=  -0.902899800677E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  172(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.9086871E-06  (-0.2168022E-05)
 number of electron     595.9999732 magnetization 
 augmentation part       -4.7268478 magnetization 

  free energy =  -0.902810855447E+03  energy without entropy=  -0.902898596759E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6376       2 -87.6371       3 -87.6366       4 -87.6371       5 -88.0159
       6 -88.0167       7 -88.0170       8 -88.0158       9 -87.6255      10 -87.6228
      11 -87.6227      12 -87.6226      13 -87.6466      14 -87.6486      15 -87.6455
      16 -87.6474      17 -87.6383      18 -87.6385      19 -87.6380      20 -87.6373
      21 -88.0155      22 -88.0185      23 -88.0149      24 -88.0171      25 -87.6229
      26 -87.6251      27 -87.6235      28 -87.6225      29 -87.6493      30 -87.6468
      31 -87.6482      32 -87.6460      33 -87.6373      34 -87.6370      35 -87.6376
      36 -87.6378      37 -88.0163      38 -88.0147      39 -88.0167      40 -88.0156
      41 -87.6233      42 -87.6216      43 -87.6233      44 -87.6226      45 -87.6448
      46 -87.6475      47 -87.6455      48 -87.6492      49 -87.6379      50 -87.6376
      51 -87.6374      52 -87.6374      53 -88.0187      54 -88.0200      55 -88.0202
      56 -88.0173      57 -87.6246      58 -87.6235      59 -87.6226      60 -87.6220
      61 -87.6473      62 -87.6477      63 -87.6466      64 -87.6469      65 -87.6382
      66 -87.6382      67 -87.6376      68 -87.6384      69 -88.0146      70 -88.0206
      71 -88.0165      72 -88.0179      73 -87.6249      74 -87.6225      75 -87.6224
      76 -87.6257      77 -87.6478      78 -87.6466      79 -87.6482      80 -87.6457
      81 -87.6377      82 -87.6377      83 -87.6379      84 -87.6379      85 -88.0163
      86 -88.0161      87 -88.0178      88 -88.0174      89 -87.6241      90 -87.6226
      91 -87.6242      92 -87.6236      93 -87.6452      94 -87.6472      95 -87.6452
      96 -87.6479      97 -86.2576      98 -74.8152      99 -74.8120     100 -74.8211
     101 -74.8162     102 -74.8096     103 -74.8167     104 -74.8214     105 -74.8188
     106 -74.8204     107 -74.8161     108 -74.8181     109 -74.8293     110 -74.8127
     111 -74.8141     112 -74.8144     113 -74.8122     114 -74.8106     115 -74.8130
     116 -74.8167     117 -74.8222     118 -74.8128     119 -74.8238     120 -74.8109
     121 -74.8152     122 -38.2017     123 -38.1992     124 -38.2044     125 -38.2017
     126 -38.1920     127 -38.2091     128 -38.1992     129 -38.2022     130 -38.2128
     131 -38.1961     132 -38.2087     133 -38.2212     134 -38.1992     135 -38.2160
     136 -38.2178     137 -38.2057     138 -38.1971     139 -38.2013     140 -38.2013
     141 -38.2131     142 -38.2000     143 -38.2135     144 -38.2006     145 -38.2010
     146 -35.0146     147 -34.7302     148 -34.8025     149 -34.7946     150 -34.7127
     151 -34.9925     152 -35.0148     153 -34.7818     154 -34.7079     155 -34.7008
     156 -34.7780     157 -34.9989     158 -33.5109     159 -33.5276     160 -66.0593
     161 -66.0617     162 -52.1440     163 -52.1332     164 -52.1388     165 -52.1330
 
 
 
 E-fermi :   2.2636     XC(G=0):  -6.8032     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4977      2.00000
      2     -19.4955      2.00000
      3     -19.4693      2.00000
      4     -19.4671      2.00000
      5     -19.4662      2.00000
      6     -19.4637      2.00000
      7     -19.0163      2.00000
      8     -19.0131      2.00000
      9     -19.0127      2.00000
     10     -19.0115      2.00000
     11     -19.0106      2.00000
     12     -19.0090      2.00000
     13     -19.0086      2.00000
     14     -19.0080      2.00000
     15     -19.0076      2.00000
     16     -19.0064      2.00000
     17     -19.0060      2.00000
     18     -19.0038      2.00000
     19     -18.6045      2.00000
     20     -18.6016      2.00000
     21     -18.5973      2.00000
     22     -18.5971      2.00000
     23     -18.5594      2.00000
     24     -18.5583      2.00000
     25     -15.4794      2.00000
     26     -15.2308      2.00000
     27     -10.5640      2.00000
     28     -10.4975      2.00000
     29     -10.2335      2.00000
     30      -9.9008      2.00000
     31      -9.7640      2.00000
     32      -9.7635      2.00000
     33      -9.4513      2.00000
     34      -9.4506      2.00000
     35      -9.4368      2.00000
     36      -9.0321      2.00000
     37      -9.0318      2.00000
     38      -8.9218      2.00000
     39      -8.7706      2.00000
     40      -8.6130      2.00000
     41      -8.6126      2.00000
     42      -8.3935      2.00000
     43      -8.3931      2.00000
     44      -8.3498      2.00000
     45      -8.2808      2.00000
     46      -8.2797      2.00000
     47      -8.2566      2.00000
     48      -8.2563      2.00000
     49      -8.1331      2.00000
     50      -8.1177      2.00000
     51      -8.1173      2.00000
     52      -8.1166      2.00000
     53      -8.1161      2.00000
     54      -8.1048      2.00000
     55      -8.1035      2.00000
     56      -8.0377      2.00000
     57      -8.0360      2.00000
     58      -8.0201      2.00000
     59      -8.0186      2.00000
     60      -8.0176      2.00000
     61      -8.0174      2.00000
     62      -8.0169      2.00000
     63      -8.0163      2.00000
     64      -7.8089      2.00000
     65      -7.8076      2.00000
     66      -7.8067      2.00000
     67      -7.8063      2.00000
     68      -7.7834      2.00000
     69      -7.7809      2.00000
     70      -7.6794      2.00000
     71      -7.4294      2.00000
     72      -7.4278      2.00000
     73      -7.3920      2.00000
     74      -7.3914      2.00000
     75      -7.3913      2.00000
     76      -7.3909      2.00000
     77      -7.1940      2.00000
     78      -7.1911      2.00000
     79      -7.1841      2.00000
     80      -7.1810      2.00000
     81      -6.9904      2.00000
     82      -6.9889      2.00000
     83      -6.9712      2.00000
     84      -6.8756      2.00000
     85      -6.8753      2.00000
     86      -6.7721      2.00000
     87      -6.7720      2.00000
     88      -6.7714      2.00000
     89      -6.7712      2.00000
     90      -6.4419      2.00000
     91      -6.1793      2.00000
     92      -6.1787      2.00000
     93      -6.1501      2.00000
     94      -6.1473      2.00000
     95      -6.1217      2.00000
     96      -6.0875      2.00000
     97      -6.0845      2.00000
     98      -6.0783      2.00000
     99      -6.0430      2.00000
    100      -6.0426      2.00000
    101      -6.0424      2.00000
    102      -6.0420      2.00000
    103      -5.6784      2.00000
    104      -5.4692      2.00000
    105      -5.4682      2.00000
    106      -5.4280      2.00000
    107      -5.4212      2.00000
    108      -5.3792      2.00000
    109      -5.3788      2.00000
    110      -5.3784      2.00000
    111      -5.3779      2.00000
    112      -5.1134      2.00000
    113      -5.1134      2.00000
    114      -5.1131      2.00000
    115      -5.1130      2.00000
    116      -5.0731      2.00000
    117      -5.0075      2.00000
    118      -5.0072      2.00000
    119      -4.8544      2.00000
    120      -4.8536      2.00000
    121      -4.8512      2.00000
    122      -4.8497      2.00000
    123      -4.6876      2.00000
    124      -4.6807      2.00000
    125      -4.6799      2.00000
    126      -4.6793      2.00000
    127      -4.6788      2.00000
    128      -4.6527      2.00000
    129      -4.6517      2.00000
    130      -4.6511      2.00000
    131      -4.6504      2.00000
    132      -4.5003      2.00000
    133      -4.3839      2.00000
    134      -4.3834      2.00000
    135      -4.3396      2.00000
    136      -4.3395      2.00000
    137      -4.3081      2.00000
    138      -4.1420      2.00000
    139      -4.1402      2.00000
    140      -4.1200      2.00000
    141      -4.0770      2.00000
    142      -4.0769      2.00000
    143      -4.0226      2.00000
    144      -3.9957      2.00000
    145      -3.8879      2.00000
    146      -3.7315      2.00000
    147      -3.7305      2.00000
    148      -3.5887      2.00000
    149      -3.5881      2.00000
    150      -3.4038      2.00000
    151      -3.4010      2.00000
    152      -3.3912      2.00000
    153      -3.3878      2.00000
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    351       4.5556     -0.00000
    352       4.5574     -0.00000
    353       4.5973     -0.00000
    354       4.5988     -0.00000
    355       4.8332     -0.00000
    356       4.8345     -0.00000
    357       4.8347     -0.00000
    358       4.8354     -0.00000
    359       4.9628     -0.00000
    360       4.9629     -0.00000
    361       5.0032     -0.00000
    362       5.0032     -0.00000
    363       5.0036     -0.00000
    364       5.0040     -0.00000
    365       5.0080     -0.00000
    366       5.0093     -0.00000
    367       5.1362     -0.00000
    368       5.1367     -0.00000
    369       5.1377     -0.00000
    370       5.1382     -0.00000
    371       5.1567     -0.00000
    372       5.1585     -0.00000
    373       5.3235     -0.00000
    374       5.3242     -0.00000
    375       5.3682     -0.00000
    376       5.3689     -0.00000
    377       5.3695     -0.00000
    378       5.3699     -0.00000
    379       5.4238     -0.00000
    380       5.4247     -0.00000
    381       5.4256     -0.00000
    382       5.4264     -0.00000
    383       5.6583     -0.00000
    384       5.6589     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.861  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.933   0.000   0.000
  0.000   0.000   0.000   4.255   0.000   0.000   7.933   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.933   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.933   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.059   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.059   0.880   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23725.15289-33648.86399 23893.83353    42.54414   -46.50582    96.41395
  Hartree 30565.24012-24491.34267 29690.32312    28.71701   -44.86508    70.22399
  E(xc)   -2173.65757 -2177.03232 -2170.84914     0.05458     0.02210     0.05805
  Local  -61711.47042 50633.23687-60925.20942   -69.29990    92.18034  -164.88494
  n-local  2966.40349  2971.65135  2980.95073     0.29510     0.12824     0.50913
  augment  -398.44478  -385.42059  -397.50214    -0.06817    -0.03235    -0.06284
  Kinetic  6758.64682  6813.69744  6615.34748    -1.92796    -0.93423    -2.22172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7784317    -21.7228916    -50.7548190      0.3148085     -0.0067948      0.0356280
  in kB       -2.5631180     -9.6355443    -22.5131312      0.1396385     -0.0030139      0.0158034
  external PRESSURE =     -11.5705979 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.423E-02 0.277E+02 0.172E+01   0.451E-02 -.276E+02 -.175E+01   0.187E-02 -.502E-01 0.625E-01   0.617E-05 -.222E-02 0.265E-04
   -.111E-01 -.160E+02 0.176E+01   0.102E-01 0.159E+02 -.173E+01   0.146E-02 0.576E-01 -.647E-01   0.132E-04 0.343E-02 0.327E-03
   -.598E-03 0.276E+02 0.159E+01   -.397E-03 -.276E+02 -.156E+01   0.222E-02 -.531E-01 -.717E-01   0.297E-04 -.234E-02 0.322E-03
   -.575E-02 -.164E+02 0.878E+00   0.507E-02 0.163E+02 -.910E+00   0.137E-02 0.602E-01 0.654E-01   0.267E-04 0.344E-02 -.860E-04
   0.131E+01 -.148E+03 -.358E+02   -.132E+01 0.147E+03 0.372E+02   0.795E-02 0.138E+01 -.131E+01   0.131E-03 0.116E-01 0.115E-02
   0.242E+01 0.163E+03 0.589E+02   -.239E+01 -.162E+03 -.602E+02   -.204E-01 -.134E+01 0.135E+01   0.231E-03 -.112E-01 0.134E-02
   0.208E+01 -.142E+03 0.654E+02   -.208E+01 0.140E+03 -.667E+02   -.792E-02 0.139E+01 0.131E+01   0.442E-03 0.114E-01 0.757E-03
   0.255E+01 0.167E+03 -.473E+02   -.256E+01 -.166E+03 0.486E+02   0.108E-01 -.137E+01 -.131E+01   0.583E-03 -.106E-01 0.157E-04
   0.121E+00 0.109E+03 0.659E+01   -.102E+00 -.109E+03 -.709E+01   -.167E-01 0.286E+00 0.489E+00   -.103E-04 -.112E-01 0.573E-03
   0.117E+00 -.100E+03 0.397E+01   -.907E-01 0.101E+03 -.344E+01   -.236E-01 -.316E+00 -.518E+00   0.150E-03 0.112E-01 0.575E-03
   0.166E+00 0.107E+03 0.185E+01   -.148E+00 -.107E+03 -.132E+01   -.204E-01 0.323E+00 -.517E+00   0.117E-03 -.108E-01 0.484E-03
   0.186E+00 -.103E+03 0.509E+01   -.169E+00 0.103E+03 -.562E+01   -.234E-01 -.307E+00 0.525E+00   0.413E-03 0.109E-01 0.616E-04
   -.509E-01 -.586E+02 0.354E+01   0.398E-01 0.585E+02 -.350E+01   0.935E-02 0.800E-01 -.583E-02   0.385E-04 0.858E-02 0.478E-03
   0.421E-01 0.716E+02 0.209E+01   -.446E-01 -.715E+02 -.214E+01   0.710E-02 -.784E-01 0.113E-01   0.254E-04 -.724E-02 -.205E-04
   -.578E-02 -.570E+02 0.351E+01   -.128E-03 0.569E+02 -.354E+01   0.565E-02 0.562E-01 -.127E-01   0.265E-04 0.888E-02 0.508E-03
   0.250E-01 0.721E+02 0.973E+00   -.381E-01 -.720E+02 -.934E+00   0.157E-01 -.645E-01 -.566E-03   0.596E-04 -.750E-02 -.154E-03
   -.102E-01 0.276E+02 -.822E+00   0.933E-02 -.276E+02 0.792E+00   0.328E-02 -.594E-01 0.630E-01   0.176E-05 -.227E-02 -.288E-03
   -.111E-01 -.140E+02 0.196E+00   0.122E-01 0.140E+02 -.166E+00   0.550E-03 0.601E-01 -.598E-01   0.693E-05 0.367E-02 0.511E-04
   -.117E-01 0.277E+02 -.143E+01   0.102E-01 -.277E+02 0.146E+01   0.251E-02 -.628E-01 -.617E-01   0.130E-04 -.236E-02 0.581E-04
   -.604E-02 -.143E+02 0.117E+01   0.536E-02 0.143E+02 -.121E+01   0.107E-02 0.602E-01 0.711E-01   0.394E-05 0.369E-02 -.189E-03
   0.272E+00 -.131E+03 -.576E+02   -.281E+00 0.129E+03 0.589E+02   0.314E-02 0.138E+01 -.134E+01   0.156E-03 0.130E-01 0.784E-04
   0.199E+01 0.149E+03 0.517E+02   -.199E+01 -.148E+03 -.530E+02   -.790E-02 -.137E+01 0.132E+01   -.141E-03 -.122E-01 0.665E-03
   0.154E+01 -.140E+03 0.386E+02   -.154E+01 0.138E+03 -.399E+02   -.632E-02 0.137E+01 0.131E+01   0.152E-03 0.125E-01 -.126E-02
   0.213E+01 0.152E+03 -.467E+02   -.212E+01 -.150E+03 0.480E+02   -.148E-01 -.139E+01 -.131E+01   0.547E-03 -.115E-01 0.575E-03
   0.170E+00 0.105E+03 -.443E-02   -.143E+00 -.105E+03 -.510E+00   -.220E-01 0.295E+00 0.506E+00   0.117E-03 -.116E-01 -.166E-04
   -.110E+00 -.889E+02 -.125E+01   0.139E+00 0.892E+02 0.179E+01   -.327E-01 -.295E+00 -.528E+00   0.193E-03 0.119E-01 -.105E-03
   0.127E+00 0.106E+03 -.583E+01   -.108E+00 -.107E+03 0.635E+01   -.206E-01 0.329E+00 -.509E+00   0.810E-04 -.117E-01 0.195E-03
   0.126E+00 -.908E+02 0.629E+01   -.101E+00 0.910E+02 -.684E+01   -.276E-01 -.307E+00 0.539E+00   -.118E-04 0.115E-01 0.151E-03
   -.697E-01 -.552E+02 -.171E+01   0.568E-01 0.551E+02 0.175E+01   0.101E-01 0.634E-01 0.783E-02   0.905E-04 0.892E-02 -.275E-03
   -.232E-01 0.690E+02 0.183E+00   0.690E-02 -.689E+02 -.226E+00   0.171E-01 -.681E-01 0.793E-02   0.132E-04 -.764E-02 -.194E-03
   -.815E-02 -.564E+02 -.286E+01   0.518E-02 0.563E+02 0.283E+01   0.508E-02 0.521E-01 -.141E-01   -.992E-05 0.901E-02 -.138E-03
   0.735E-01 0.693E+02 0.116E+01   -.675E-01 -.692E+02 -.111E+01   0.192E-02 -.731E-01 -.783E-02   0.831E-04 -.775E-02 -.114E-03
   -.582E-02 0.279E+02 -.980E+00   0.336E-02 -.278E+02 0.946E+00   0.357E-02 -.566E-01 0.751E-01   0.125E-04 -.236E-02 -.203E-03
   -.884E-02 -.157E+02 -.188E+01   0.783E-02 0.157E+02 0.191E+01   0.186E-02 0.611E-01 -.713E-01   0.163E-04 0.343E-02 0.994E-04
   -.327E-02 0.279E+02 -.661E-01   0.353E-02 -.278E+02 0.997E-01   0.229E-02 -.502E-01 -.731E-01   0.420E-05 -.239E-02 0.230E-03
   -.108E-01 -.151E+02 -.213E+01   0.102E-01 0.151E+02 0.210E+01   0.142E-02 0.594E-01 0.712E-01   -.942E-05 0.355E-02 -.322E-03
   0.203E+01 -.160E+03 -.606E+02   -.202E+01 0.158E+03 0.619E+02   -.120E-01 0.140E+01 -.129E+01   0.482E-04 0.105E-01 -.506E-03
   0.223E+01 0.163E+03 0.435E+02   -.222E+01 -.162E+03 -.448E+02   -.955E-02 -.137E+01 0.129E+01   0.976E-05 -.106E-01 -.951E-03
   0.235E+01 -.162E+03 0.506E+02   -.234E+01 0.161E+03 -.519E+02   -.356E-05 0.138E+01 0.131E+01   0.333E-03 0.987E-02 0.106E-03
   0.246E+01 0.159E+03 -.603E+02   -.243E+01 -.158E+03 0.617E+02   -.286E-01 -.138E+01 -.132E+01   0.156E-04 -.112E-01 -.117E-02
   0.227E+00 0.112E+03 -.302E+00   -.197E+00 -.112E+03 -.231E+00   -.247E-01 0.315E+00 0.530E+00   -.101E-05 -.108E-01 -.323E-03
   0.498E-01 -.993E+02 -.872E+01   -.305E-01 0.996E+02 0.927E+01   -.204E-01 -.309E+00 -.550E+00   0.108E-03 0.111E-01 -.698E-03
   0.201E+00 0.113E+03 -.219E+01   -.181E+00 -.113E+03 0.272E+01   -.210E-01 0.306E+00 -.520E+00   -.202E-04 -.104E-01 0.638E-04
   0.500E-01 -.959E+02 -.541E+01   -.288E-01 0.962E+02 0.487E+01   -.276E-01 -.300E+00 0.541E+00   -.460E-04 0.115E-01 -.100E-02
   -.710E-02 -.609E+02 -.229E+01   0.222E-02 0.608E+02 0.232E+01   0.474E-02 0.448E-01 0.239E-01   0.496E-04 0.838E-02 -.201E-03
   0.327E-02 0.715E+02 -.195E+01   -.127E-01 -.714E+02 0.192E+01   0.966E-02 -.691E-01 -.274E-02   -.656E-05 -.759E-02 -.116E-03
   -.177E-01 -.615E+02 -.181E+00   0.780E-02 0.614E+02 0.145E+00   0.904E-02 0.690E-01 -.144E-01   0.142E-03 0.851E-02 0.250E-03
   0.196E-02 0.708E+02 -.243E+01   -.837E-02 -.707E+02 0.248E+01   0.982E-02 -.100E+00 -.413E-02   0.289E-04 -.786E-02 -.179E-03
   0.751E-02 0.277E+02 0.172E+01   -.868E-02 -.276E+02 -.174E+01   0.260E-02 -.494E-01 0.622E-01   -.750E-05 -.231E-02 -.291E-05
   0.101E-01 -.160E+02 0.176E+01   -.111E-01 0.159E+02 -.173E+01   0.131E-02 0.581E-01 -.636E-01   0.214E-05 0.348E-02 0.340E-03
   0.265E-02 0.276E+02 0.159E+01   -.340E-02 -.275E+02 -.156E+01   0.243E-02 -.518E-01 -.695E-01   -.250E-04 -.230E-02 0.323E-03
   0.604E-02 -.164E+02 0.882E+00   -.562E-02 0.163E+02 -.912E+00   0.839E-03 0.582E-01 0.644E-01   -.140E-04 0.342E-02 -.734E-04
   0.351E+01 -.149E+03 -.362E+02   -.351E+01 0.148E+03 0.375E+02   0.103E-02 0.140E+01 -.132E+01   -.427E-04 0.110E-01 0.127E-02
   0.306E+01 0.164E+03 0.592E+02   -.303E+01 -.163E+03 -.606E+02   -.305E-01 -.138E+01 0.135E+01   -.442E-03 -.106E-01 0.672E-03
   0.312E+01 -.139E+03 0.661E+02   -.310E+01 0.137E+03 -.674E+02   -.248E-01 0.138E+01 0.136E+01   0.254E-03 0.118E-01 0.112E-02
   0.268E+01 0.167E+03 -.474E+02   -.268E+01 -.166E+03 0.487E+02   -.856E-02 -.136E+01 -.133E+01   -.284E-03 -.103E-01 -.146E-03
   0.283E+00 0.109E+03 0.662E+01   -.270E+00 -.109E+03 -.713E+01   -.162E-01 0.301E+00 0.508E+00   -.107E-03 -.108E-01 0.279E-03
   0.428E+00 -.100E+03 0.392E+01   -.401E+00 0.101E+03 -.339E+01   -.330E-01 -.327E+00 -.522E+00   0.944E-04 0.111E-01 0.438E-03
   0.254E+00 0.106E+03 0.181E+01   -.229E+00 -.107E+03 -.128E+01   -.137E-01 0.319E+00 -.524E+00   0.715E-04 -.111E-01 0.572E-03
   0.328E+00 -.103E+03 0.516E+01   -.303E+00 0.103E+03 -.569E+01   -.264E-01 -.305E+00 0.531E+00   -.110E-03 0.110E-01 0.247E-03
   0.573E-01 -.586E+02 0.355E+01   -.653E-01 0.585E+02 -.351E+01   0.703E-02 0.850E-01 -.113E-01   0.677E-04 0.870E-02 0.300E-03
   0.110E+00 0.715E+02 0.210E+01   -.106E+00 -.714E+02 -.216E+01   0.360E-02 -.638E-01 0.834E-02   -.355E-04 -.751E-02 0.178E-03
   0.371E-01 -.569E+02 0.348E+01   -.434E-01 0.568E+02 -.352E+01   0.590E-02 0.639E-01 -.138E-02   0.422E-04 0.890E-02 0.431E-03
   0.133E-01 0.721E+02 0.998E+00   -.301E-01 -.720E+02 -.952E+00   0.167E-01 -.548E-01 -.262E-02   -.727E-04 -.739E-02 -.144E-05
   0.114E-01 0.276E+02 -.824E+00   -.109E-01 -.276E+02 0.795E+00   0.171E-02 -.607E-01 0.643E-01   0.290E-05 -.234E-02 -.306E-03
   0.129E-01 -.141E+02 0.194E+00   -.134E-01 0.140E+02 -.163E+00   0.136E-02 0.560E-01 -.609E-01   -.105E-05 0.363E-02 0.452E-04
   0.966E-02 0.277E+02 -.143E+01   -.121E-01 -.277E+02 0.147E+01   0.380E-02 -.581E-01 -.635E-01   -.165E-04 -.238E-02 0.730E-04
   0.481E-02 -.143E+02 0.118E+01   -.643E-02 0.142E+02 -.121E+01   0.184E-02 0.630E-01 0.685E-01   0.115E-04 0.368E-02 -.198E-03
   0.478E+01 -.134E+03 -.580E+02   -.477E+01 0.132E+03 0.593E+02   -.986E-02 0.138E+01 -.131E+01   0.172E-04 0.132E-01 -.151E-03
   0.316E+01 0.150E+03 0.515E+02   -.315E+01 -.149E+03 -.528E+02   -.639E-02 -.137E+01 0.134E+01   -.365E-03 -.119E-01 0.339E-03
   0.371E+01 -.136E+03 0.375E+02   -.370E+01 0.134E+03 -.388E+02   -.167E-01 0.139E+01 0.136E+01   0.157E-03 0.128E-01 -.112E-02
   0.294E+01 0.151E+03 -.469E+02   -.292E+01 -.150E+03 0.482E+02   -.224E-01 -.138E+01 -.131E+01   0.130E-03 -.115E-01 0.500E-03
   0.419E+00 0.105E+03 0.466E-01   -.390E+00 -.105E+03 -.553E+00   -.301E-01 0.295E+00 0.503E+00   -.447E-04 -.116E-01 -.875E-04
   0.614E+00 -.892E+02 -.131E+01   -.595E+00 0.895E+02 0.186E+01   -.266E-01 -.312E+00 -.544E+00   -.111E-04 0.120E-01 -.328E-04
   0.448E+00 0.106E+03 -.584E+01   -.418E+00 -.107E+03 0.636E+01   -.321E-01 0.329E+00 -.515E+00   -.172E-03 -.116E-01 0.171E-03
   0.377E+00 -.901E+02 0.652E+01   -.357E+00 0.904E+02 -.704E+01   -.231E-01 -.294E+00 0.523E+00   0.250E-03 0.117E-01 -.338E-04
   0.913E-01 -.553E+02 -.173E+01   -.980E-01 0.552E+02 0.176E+01   0.812E-02 0.527E-01 0.122E-01   0.427E-05 0.887E-02 -.196E-03
   0.475E-01 0.691E+02 0.108E+00   -.615E-01 -.690E+02 -.163E+00   0.148E-01 -.800E-01 0.222E-01   -.189E-04 -.777E-02 -.112E-03
   0.642E-01 -.563E+02 -.290E+01   -.717E-01 0.562E+02 0.287E+01   0.676E-02 0.564E-01 -.562E-02   0.534E-05 0.888E-02 -.211E-03
   0.776E-01 0.692E+02 0.116E+01   -.802E-01 -.691E+02 -.112E+01   0.643E-02 -.597E-01 -.369E-02   -.504E-04 -.770E-02 -.282E-05
   0.372E-02 0.279E+02 -.975E+00   -.589E-02 -.279E+02 0.944E+00   0.319E-02 -.567E-01 0.739E-01   -.926E-05 -.235E-02 -.188E-03
   0.902E-02 -.157E+02 -.188E+01   -.928E-02 0.157E+02 0.191E+01   0.998E-03 0.612E-01 -.703E-01   -.458E-06 0.343E-02 0.989E-04
   0.567E-02 0.279E+02 -.665E-01   -.533E-02 -.278E+02 0.977E-01   0.253E-02 -.510E-01 -.725E-01   -.628E-05 -.232E-02 0.205E-03
   0.125E-01 -.151E+02 -.214E+01   -.122E-01 0.151E+02 0.211E+01   0.109E-02 0.601E-01 0.714E-01   0.657E-05 0.351E-02 -.314E-03
   0.297E+01 -.160E+03 -.601E+02   -.296E+01 0.159E+03 0.614E+02   -.101E-01 0.138E+01 -.131E+01   0.919E-04 0.106E-01 -.744E-03
   0.295E+01 0.163E+03 0.434E+02   -.295E+01 -.162E+03 -.448E+02   0.118E-02 -.136E+01 0.133E+01   0.653E-04 -.111E-01 -.558E-03
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.574E+00 -.156E+01   0.256E-12 0.114E-12 0.412E-12   -.465E+03 0.669E+00 0.164E+01   0.509E-01 0.352E-01 0.165E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002256     -0.002300      0.032664
      0.00000     12.39458      3.05075         0.000749      0.014294     -0.033637
      1.93346     10.46111      5.78509         0.001354     -0.013228     -0.036686
      1.93346     12.39458      1.68358         0.000805      0.016851      0.032757
      0.03059     18.24553      4.40606        -0.002350     -0.001026     -0.001859
      0.03601      4.60594      3.05943         0.002404      0.003897      0.002078
      1.96381     18.24341      5.79356        -0.005629      0.007570      0.010081
      1.96972      4.60817      1.67260        -0.004479     -0.001921      0.001085
      0.00880      6.58690      4.40579         0.001820     -0.007676     -0.014379
      0.00067     16.26674      3.06177         0.002946     -0.002021      0.009821
      1.94426      6.58807      5.79573        -0.002273      0.000777      0.007050
      1.93485     16.26742      1.67078        -0.005188     -0.004532     -0.010053
      0.00000     14.32804      4.41792        -0.001659     -0.013043      0.033794
      0.00000      8.52765      3.05075         0.004691      0.017851     -0.036919
      1.93346     14.32804      5.78509        -0.000142     -0.024611     -0.043503
      1.93346      8.52765      1.68358         0.002846      0.024244      0.037805
      0.00000     10.46111      9.88659         0.002483     -0.014913      0.032698
      0.00000     12.39458      8.51942         0.001699      0.013350     -0.030721
      1.93346     10.46111     11.25376         0.001152     -0.015658     -0.029859
      1.93346     12.39458      7.15225         0.000492      0.016222      0.032856
      0.02911     18.24391      9.87739        -0.006165      0.000203     -0.006657
      0.03900      4.60719      8.52784         0.000089      0.014504     -0.004017
      1.96284     18.24335     11.26357        -0.000936     -0.003894      0.001999
      1.97121      4.60870      7.13894         0.000490      0.001359      0.001657
      0.00395      6.58661      9.87252         0.004503     -0.003797     -0.008560
      0.00170     16.26593      8.53135        -0.003840      0.013562      0.003572
      1.93790      6.58663     11.26475        -0.001576     -0.001130      0.007929
      1.93590     16.26674      7.14036        -0.002687     -0.008897     -0.004493
      0.00000     14.32804      9.88659        -0.002673     -0.028321      0.042285
      0.00000      8.52765      8.51942         0.000928      0.014831     -0.035882
      1.93346     14.32804     11.25376         0.002197     -0.030905     -0.039573
      1.93346      8.52765      7.15225         0.008088      0.025039      0.034155
      0.00000     10.46111     15.35526         0.001224     -0.013225      0.039820
      0.00000     12.39458     13.98809         0.000953      0.018058     -0.034548
      1.93346     10.46111      0.31642         0.002654     -0.004959     -0.039805
      1.93346     12.39458     12.62092         0.000861      0.011727      0.039274
      0.02832     18.24466     15.34346        -0.002513     -0.002882     -0.004643
      0.03606      4.61090     13.99835         0.001912      0.002915     -0.003009
      1.96148     18.24587      0.32550         0.005254     -0.003081      0.004245
      1.96975      4.60776     12.61000        -0.000724      0.004920      0.000681
      0.00413      6.58846     15.34453         0.006121     -0.002432     -0.003752
      0.00326     16.26598     14.00102        -0.000960     -0.002262     -0.002671
      1.93924      6.58798      0.32868        -0.000884     -0.004507      0.007391
      1.93775     16.26546     12.60918        -0.006333      0.009101     -0.000015
      0.00000     14.32804     15.35526         0.000008     -0.033044      0.052914
      0.00000      8.52765     13.98809         0.000321      0.023241     -0.036133
      1.93346     14.32804      0.31642        -0.000598     -0.015534     -0.051091
      1.93346      8.52765     12.62092         0.003538      0.003644      0.042713
      3.86693     10.46111      4.41792         0.001515     -0.002956      0.034024
      3.86693     12.39458      3.05075         0.000430      0.014750     -0.034742
      5.80039     10.46111      5.78509         0.001749     -0.013525     -0.038440
      5.80039     12.39458      1.68358         0.001339      0.016836      0.033655
      3.89643     18.24717      4.40484        -0.001517     -0.002540     -0.001882
      3.90282      4.60408      3.06144        -0.000375      0.011854      0.001013
      5.83029     18.24748      5.79122         0.000486     -0.002320      0.017126
      5.83542      4.60519      1.67385        -0.003540      0.015413     -0.000381
      3.87772      6.58638      4.40304        -0.003709     -0.001950     -0.000889
      3.86870     16.26763      3.06245        -0.005821     -0.008735      0.004639
      5.80861      6.58702      5.79839         0.010979      0.002952     -0.000287
      5.80141     16.26698      1.66991        -0.001608     -0.001172     -0.003959
      3.86693     14.32804      4.41792        -0.000792     -0.010581      0.033700
      3.86693      8.52765      3.05075         0.008506      0.026082     -0.042293
      5.80039     14.32804      5.78509        -0.000335     -0.020120     -0.045481
      5.80039      8.52765      1.68358        -0.000051      0.029106      0.042674
      3.86693     10.46111      9.88659         0.002347     -0.016750      0.034067
      3.86693     12.39458      8.51942         0.000915      0.013243     -0.030678
      5.80039     10.46111     11.25376         0.001411     -0.016027     -0.030501
      5.80039     12.39458      7.15225         0.000327      0.017486      0.035557
      3.89576     18.24372      9.87606        -0.002898     -0.008742     -0.002948
      3.90526      4.60370      8.52649        -0.003071      0.009102      0.000490
      5.82899     18.24416     11.26262        -0.004394     -0.004834      0.007086
      5.83969      4.60649      7.14035        -0.001813      0.010608     -0.004347
      3.87125      6.58435      9.87096        -0.000943      0.002729     -0.004508
      3.87027     16.26574      8.53179        -0.008258      0.006333     -0.001647
      5.80432      6.58739     11.26484        -0.001560     -0.004081      0.005499
      5.80245     16.26903      7.13783        -0.002638     -0.010693     -0.000505
      3.86693     14.32804      9.88659         0.001485     -0.032245      0.042506
      3.86693      8.52765      8.51942         0.000963      0.009473     -0.033005
      5.80039     14.32804     11.25376        -0.000620     -0.030672     -0.040713
      5.80039      8.52765      7.15225         0.003895      0.028209      0.038332
      3.86693     10.46111     15.35526         0.001110     -0.014290      0.041579
      3.86693     12.39458     13.98809         0.000834      0.018781     -0.036276
      5.80039     10.46111      0.31642         0.002967     -0.006267     -0.041743
      5.80039     12.39458     12.62092         0.001498      0.012890      0.040647
      3.89627     18.24621     15.34608        -0.004833     -0.000171     -0.009226
      3.90361      4.60982     13.99504         0.006074      0.003795      0.001413
      5.83001     18.24603      0.32652         0.000984     -0.002682      0.008307
      5.83814      4.60849     12.60903        -0.001049      0.009870      0.000041
      3.87359      6.58684     15.34289        -0.003515      0.005350     -0.001941
      3.87087     16.26765     14.00214        -0.001958     -0.009256     -0.003937
      5.80505      6.58637      0.33226         0.000060      0.000591     -0.003705
      5.80394     16.26637     12.60810        -0.008693      0.006806      0.006230
      3.86693     14.32804     15.35526         0.001348     -0.027572      0.051779
      3.86693      8.52765     13.98809         0.005178      0.020171     -0.036753
      5.80039     14.32804      0.31642        -0.002090     -0.021750     -0.054985
      5.80039      8.52765     12.62092         0.000631      0.011215      0.044031
      7.51521     24.89517      8.56842         0.000329      0.018655      0.013549
      0.11861      3.29713      4.13061        -0.004118      0.010145      0.014852
      2.05307      3.30563      0.59443        -0.006143     -0.008850     -0.016492
      0.12095      3.30453      9.60584        -0.014130     -0.001857      0.017895
      2.04866      3.30709      6.05891         0.002223     -0.003629     -0.010258
      0.11646      3.30903     15.07769        -0.004998     -0.005562      0.007627
      2.05219      3.30275     11.53482        -0.001622      0.000025     -0.010186
      3.98512      3.30162      4.14035        -0.007838      0.006229      0.001532
      5.91607      3.30558      0.59234        -0.001500     -0.005478     -0.005863
      3.98521      3.29987      9.60371        -0.001394      0.004711      0.010321
      5.92105      3.30917      6.05578        -0.003880     -0.004454      0.003196
      3.98644      3.30535     15.07155        -0.009743     -0.001990      0.015195
      5.92233      3.30527     11.53128        -0.004194     -0.001576     -0.005388
      0.10876     19.54931      3.32912         0.009100     -0.003099     -0.001161
      2.04442     19.54560      6.87251         0.005872      0.007310      0.000015
      0.10726     19.55166      8.80378         0.005003     -0.008267      0.003939
      2.04400     19.54734     12.34033         0.003657     -0.002463     -0.002273
      0.10586     19.54352     14.26061         0.005734      0.003861     -0.000669
      2.03918     19.54823      1.40425         0.010694      0.001454     -0.001959
      3.97304     19.54965      3.32604         0.006955     -0.001764      0.003780
      5.90989     19.55046      6.87048         0.004414      0.003628     -0.003180
      3.97756     19.54691      8.79796         0.001636     -0.007561     -0.000127
      5.90833     19.55118     12.33731         0.005325     -0.005797     -0.003898
      3.97546     19.54771     14.26615         0.003824     -0.001622     -0.002236
      5.90987     19.54671      1.40779         0.005108     -0.001219     -0.010524
      7.09550      3.22045      4.78326         0.008249      0.007163     -0.003798
      1.29584      3.22837     -0.05779         0.002586      0.006777      0.006494
      7.09803      3.23227     10.25972         0.010556     -0.001780     -0.010643
      1.29281      3.23209      5.40485        -0.001533      0.000076      0.005090
      7.09279      3.23463     15.73028         0.007883     -0.001994     -0.006864
      1.29683      3.22841     10.88050         0.000117     -0.001502      0.002942
      3.22750      3.22584      4.79270         0.003125      0.002348     -0.005894
      5.15931      3.23315     -0.06110         0.003588     -0.005103      0.000203
      3.22819      3.22462     10.25590         0.007400      0.002181     -0.004078
      5.16209      3.23521      5.40485        -0.001248     -0.003546     -0.000668
      3.22937      3.22927     15.72368         0.001771     -0.000040     -0.002086
      5.16391      3.22559     10.88150         0.000549      0.004062     -0.002105
      7.08499     19.62304      2.67702        -0.004493     -0.000548     -0.002683
      1.28676     19.62669      7.52202        -0.009681     -0.001834      0.003825
      7.08484     19.62476      8.15126        -0.002136     -0.001897     -0.009325
      1.28459     19.62482     12.98913        -0.004674     -0.002615      0.007955
      7.08253     19.61487     13.60765        -0.002442      0.006994      0.000238
      1.28230     19.62221      2.05696        -0.006944      0.000513      0.002414
      3.21459     19.62501      2.67508         0.001137     -0.004087     -0.001456
      5.15212     19.62073      7.52216        -0.008869      0.005347      0.010311
      3.21912     19.62267      8.14739         0.000071      0.003557     -0.003596
      5.15083     19.62625     12.98871        -0.005628      0.000678      0.006260
      3.21688     19.62135     13.61548        -0.000209      0.001694     -0.006596
      5.15086     19.62259      2.05796        -0.005490     -0.002009      0.001218
      6.97641     26.96858     10.40403        -0.015086     -0.012469      0.011564
      5.39332     26.27696     10.86036        -0.017499     -0.003494     -0.001086
      6.80598     26.05799     11.92726         0.001330      0.001246      0.020198
      6.64006     23.60195     11.84158         0.001497     -0.005406      0.019399
      5.22024     23.63906     10.76190        -0.007583      0.003618      0.001358
      6.70639     22.78266     10.25970        -0.014913      0.016605      0.014397
      6.60485     27.12452      7.10372        -0.005419     -0.001426     -0.002910
      6.12504     26.35884      5.56620        -0.001915     -0.002800      0.011201
      4.95557     26.46380      6.91017         0.018430     -0.004683     -0.003030
      4.77206     23.83757      6.79639         0.019457      0.004556     -0.002564
      5.95166     23.89639      5.45894         0.000686      0.003369      0.003522
      6.31199     22.93941      6.91897        -0.006137      0.013167     -0.004664
      0.65209     26.10912      8.52681        -0.007042     -0.012659     -0.001214
      0.47496     23.58008      8.43020         0.000138     -0.008093     -0.005461
      6.86362     24.88007     10.17459        -0.002028     -0.004028      0.002008
      6.51766     25.02248      7.15690         0.020350     -0.013553     -0.008965
      6.48701     26.09884     10.86933         0.030588      0.011197     -0.039470
      6.32795     23.67473     10.78323         0.026022     -0.024735     -0.042742
      6.02507     26.29741      6.66697        -0.026655      0.022232     -0.005430
      5.85563     23.87528      6.56127        -0.022395     -0.019983      0.011563
 -----------------------------------------------------------------------------------
    total drift:                               -0.015850      0.130315      0.101817


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8108554467 eV

  energy  without entropy=     -902.8985967594  energy(sigma->0) =     -902.84010255
 
 d Force = 0.2932482E-04[ 0.865E-05, 0.500E-04]  d Energy = 0.3182142E-04-0.250E-05
 d Force =-0.1326250E+01[-0.133E+01,-0.133E+01]  d Ewald  =-0.1326250E+01-0.344E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  173(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.5301875E-04  (-0.2164874E-01)
 number of electron     595.9999734 magnetization 
 augmentation part       -4.7273820 magnetization 

  free energy =  -0.902810801519E+03  energy without entropy=  -0.902898570107E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  173(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4366087E-03  (-0.5091349E-03)
 number of electron     595.9999734 magnetization 
 augmentation part       -4.7270650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8314
  0.8314

  free energy =  -0.902811238128E+03  energy without entropy=  -0.902901152907E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  173(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1226296E-04  (-0.2346399E-04)
 number of electron     595.9999734 magnetization 
 augmentation part       -4.7291256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  1.0542  0.4895

  free energy =  -0.902811225865E+03  energy without entropy=  -0.902897446396E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  173(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.3892862E-04  (-0.1208175E-04)
 number of electron     595.9999734 magnetization 
 augmentation part       -4.7270673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1612
  2.1565  1.0021  0.3249

  free energy =  -0.902811186936E+03  energy without entropy=  -0.902900859530E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  173(   5)  ---------------------------------------



 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.1096559E-04  (-0.9093110E-05)
 number of electron     595.9999734 magnetization 
 augmentation part       -4.7270212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1338
  2.2514  0.9798  0.9798  0.3241

  free energy =  -0.902811175971E+03  energy without entropy=  -0.902899564270E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  173(   6)  ---------------------------------------



 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1507055E-05  (-0.2246114E-05)
 number of electron     595.9999734 magnetization 
 augmentation part       -4.7270212 magnetization 

  free energy =  -0.902811177478E+03  energy without entropy=  -0.902899550735E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6373       2 -87.6369       3 -87.6364       4 -87.6369       5 -88.0156
       6 -88.0172       7 -88.0162       8 -88.0166       9 -87.6253      10 -87.6224
      11 -87.6230      12 -87.6228      13 -87.6464      14 -87.6479      15 -87.6456
      16 -87.6473      17 -87.6378      18 -87.6380      19 -87.6374      20 -87.6371
      21 -88.0156      22 -88.0188      23 -88.0155      24 -88.0176      25 -87.6228
      26 -87.6245      27 -87.6239      28 -87.6225      29 -87.6486      30 -87.6463
      31 -87.6475      32 -87.6460      33 -87.6369      34 -87.6365      35 -87.6373
      36 -87.6371      37 -88.0162      38 -88.0155      39 -88.0170      40 -88.0166
      41 -87.6233      42 -87.6215      43 -87.6236      44 -87.6225      45 -87.6445
      46 -87.6470      47 -87.6453      48 -87.6488      49 -87.6375      50 -87.6373
      51 -87.6372      52 -87.6371      53 -88.0185      54 -88.0205      55 -88.0203
      56 -88.0173      57 -87.6246      58 -87.6235      59 -87.6230      60 -87.6220
      61 -87.6470      62 -87.6474      63 -87.6470      64 -87.6466      65 -87.6378
      66 -87.6377      67 -87.6372      68 -87.6381      69 -88.0152      70 -88.0215
      71 -88.0168      72 -88.0186      73 -87.6249      74 -87.6221      75 -87.6229
      76 -87.6257      77 -87.6471      78 -87.6464      79 -87.6476      80 -87.6458
      81 -87.6373      82 -87.6371      83 -87.6375      84 -87.6372      85 -88.0164
      86 -88.0170      87 -88.0177      88 -88.0179      89 -87.6241      90 -87.6225
      91 -87.6242      92 -87.6237      93 -87.6450      94 -87.6469      95 -87.6449
      96 -87.6477      97 -86.2577      98 -74.8160      99 -74.8091     100 -74.8204
     101 -74.8142     102 -74.8083     103 -74.8157     104 -74.8222     105 -74.8162
     106 -74.8209     107 -74.8158     108 -74.8174     109 -74.8263     110 -74.8129
     111 -74.8130     112 -74.8158     113 -74.8110     114 -74.8103     115 -74.8106
     116 -74.8162     117 -74.8217     118 -74.8144     119 -74.8238     120 -74.8105
     121 -74.8141     122 -38.1997     123 -38.1970     124 -38.2089     125 -38.2013
     126 -38.1935     127 -38.2098     128 -38.2042     129 -38.1980     130 -38.2149
     131 -38.1944     132 -38.2116     133 -38.2173     134 -38.1944     135 -38.2128
     136 -38.2129     137 -38.2016     138 -38.1969     139 -38.1965     140 -38.2019
     141 -38.2088     142 -38.2042     143 -38.2110     144 -38.1989     145 -38.1967
     146 -35.0284     147 -34.7233     148 -34.7954     149 -34.7877     150 -34.7075
     151 -35.0052     152 -35.0193     153 -34.7897     154 -34.7225     155 -34.7107
     156 -34.7782     157 -35.0049     158 -33.5125     159 -33.5253     160 -66.0664
     161 -66.0605     162 -52.1512     163 -52.1395     164 -52.1379     165 -52.1312
 
 
 
 E-fermi :   2.2631     XC(G=0):  -6.8027     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4968      2.00000
      2     -19.4938      2.00000
      3     -19.4686      2.00000
      4     -19.4648      2.00000
      5     -19.4647      2.00000
      6     -19.4629      2.00000
      7     -19.0138      2.00000
      8     -19.0131      2.00000
      9     -19.0112      2.00000
     10     -19.0109      2.00000
     11     -19.0095      2.00000
     12     -19.0078      2.00000
     13     -19.0066      2.00000
     14     -19.0064      2.00000
     15     -19.0061      2.00000
     16     -19.0043      2.00000
     17     -19.0042      2.00000
     18     -19.0027      2.00000
     19     -18.6032      2.00000
     20     -18.6006      2.00000
     21     -18.5957      2.00000
     22     -18.5951      2.00000
     23     -18.5580      2.00000
     24     -18.5566      2.00000
     25     -15.4785      2.00000
     26     -15.2286      2.00000
     27     -10.5670      2.00000
     28     -10.4997      2.00000
     29     -10.2334      2.00000
     30      -9.9010      2.00000
     31      -9.7638      2.00000
     32      -9.7634      2.00000
     33      -9.4515      2.00000
     34      -9.4509      2.00000
     35      -9.4372      2.00000
     36      -9.0325      2.00000
     37      -9.0322      2.00000
     38      -8.9221      2.00000
     39      -8.7721      2.00000
     40      -8.6133      2.00000
     41      -8.6131      2.00000
     42      -8.3934      2.00000
     43      -8.3929      2.00000
     44      -8.3500      2.00000
     45      -8.2810      2.00000
     46      -8.2801      2.00000
     47      -8.2564      2.00000
     48      -8.2562      2.00000
     49      -8.1358      2.00000
     50      -8.1173      2.00000
     51      -8.1172      2.00000
     52      -8.1168      2.00000
     53      -8.1164      2.00000
     54      -8.1045      2.00000
     55      -8.1035      2.00000
     56      -8.0373      2.00000
     57      -8.0368      2.00000
     58      -8.0195      2.00000
     59      -8.0182      2.00000
     60      -8.0178      2.00000
     61      -8.0175      2.00000
     62      -8.0173      2.00000
     63      -8.0167      2.00000
     64      -7.8083      2.00000
     65      -7.8071      2.00000
     66      -7.8068      2.00000
     67      -7.8065      2.00000
     68      -7.7825      2.00000
     69      -7.7815      2.00000
     70      -7.6793      2.00000
     71      -7.4286      2.00000
     72      -7.4279      2.00000
     73      -7.3916      2.00000
     74      -7.3914      2.00000
     75      -7.3909      2.00000
     76      -7.3908      2.00000
     77      -7.1934      2.00000
     78      -7.1908      2.00000
     79      -7.1831      2.00000
     80      -7.1810      2.00000
     81      -6.9896      2.00000
     82      -6.9883      2.00000
     83      -6.9710      2.00000
     84      -6.8754      2.00000
     85      -6.8750      2.00000
     86      -6.7722      2.00000
     87      -6.7716      2.00000
     88      -6.7713      2.00000
     89      -6.7710      2.00000
     90      -6.4416      2.00000
     91      -6.1790      2.00000
     92      -6.1788      2.00000
     93      -6.1496      2.00000
     94      -6.1471      2.00000
     95      -6.1215      2.00000
     96      -6.0870      2.00000
     97      -6.0843      2.00000
     98      -6.0797      2.00000
     99      -6.0429      2.00000
    100      -6.0423      2.00000
    101      -6.0421      2.00000
    102      -6.0419      2.00000
    103      -5.6783      2.00000
    104      -5.4689      2.00000
    105      -5.4685      2.00000
    106      -5.4284      2.00000
    107      -5.4216      2.00000
    108      -5.3789      2.00000
    109      -5.3785      2.00000
    110      -5.3780      2.00000
    111      -5.3779      2.00000
    112      -5.1130      2.00000
    113      -5.1130      2.00000
    114      -5.1128      2.00000
    115      -5.1127      2.00000
    116      -5.0729      2.00000
    117      -5.0072      2.00000
    118      -5.0069      2.00000
    119      -4.8540      2.00000
    120      -4.8539      2.00000
    121      -4.8510      2.00000
    122      -4.8496      2.00000
    123      -4.6899      2.00000
    124      -4.6811      2.00000
    125      -4.6804      2.00000
    126      -4.6796      2.00000
    127      -4.6790      2.00000
    128      -4.6528      2.00000
    129      -4.6523      2.00000
    130      -4.6513      2.00000
    131      -4.6507      2.00000
    132      -4.4997      2.00000
    133      -4.3837      2.00000
    134      -4.3835      2.00000
    135      -4.3393      2.00000
    136      -4.3390      2.00000
    137      -4.3078      2.00000
    138      -4.1418      2.00000
    139      -4.1400      2.00000
    140      -4.1197      2.00000
    141      -4.0767      2.00000
    142      -4.0767      2.00000
    143      -4.0216      2.00000
    144      -3.9951      2.00000
    145      -3.8871      2.00000
    146      -3.7310      2.00000
    147      -3.7300      2.00000
    148      -3.5883      2.00000
    149      -3.5878      2.00000
    150      -3.4032      2.00000
    151      -3.4006      2.00000
    152      -3.3905      2.00000
    153      -3.3875      2.00000
    154      -3.3871      2.00000
    155      -3.3864      2.00000
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    353       4.5977     -0.00000
    354       4.5992     -0.00000
    355       4.8335     -0.00000
    356       4.8346     -0.00000
    357       4.8350     -0.00000
    358       4.8355     -0.00000
    359       4.9625     -0.00000
    360       4.9626     -0.00000
    361       5.0034     -0.00000
    362       5.0035     -0.00000
    363       5.0039     -0.00000
    364       5.0041     -0.00000
    365       5.0084     -0.00000
    366       5.0095     -0.00000
    367       5.1368     -0.00000
    368       5.1371     -0.00000
    369       5.1381     -0.00000
    370       5.1383     -0.00000
    371       5.1572     -0.00000
    372       5.1591     -0.00000
    373       5.3235     -0.00000
    374       5.3244     -0.00000
    375       5.3683     -0.00000
    376       5.3691     -0.00000
    377       5.3695     -0.00000
    378       5.3700     -0.00000
    379       5.4236     -0.00000
    380       5.4245     -0.00000
    381       5.4255     -0.00000
    382       5.4264     -0.00000
    383       5.6586     -0.00000
    384       5.6590     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.861  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.933   0.000   0.000
  0.000   0.000   0.000   4.255   0.000   0.000   7.933   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.933   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.933   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23731.97033-33654.38840 23897.62645    42.48988   -47.35603    95.78666
  Hartree 30569.76856-24494.05902 29692.26952    28.62549   -45.25202    70.16371
  E(xc)   -2173.65357 -2177.02231 -2170.83881     0.05395     0.02007     0.05837
  Local  -61722.84742 50641.41927-60930.84472   -69.16676    93.27803  -164.32048
  n-local  2966.50775  2971.58735  2980.92110     0.30208     0.12042     0.48759
  augment  -398.43358  -385.41346  -397.50448    -0.06715    -0.02533    -0.05988
  Kinetic  6758.68813  6813.78062  6615.27153    -1.89520    -0.82494    -2.18557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.6487950    -21.7449423    -50.7483928      0.3422844     -0.0398198     -0.0696009
  in kB       -2.5056156     -9.6453253    -22.5102807      0.1518259     -0.0176627     -0.0308726
  external PRESSURE =     -11.5537405 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.597E-02 0.277E+02 0.172E+01   0.623E-02 -.276E+02 -.175E+01   0.184E-02 -.499E-01 0.631E-01   -.123E-04 -.280E-03 -.152E-03
   -.114E-01 -.160E+02 0.176E+01   0.106E-01 0.159E+02 -.173E+01   0.131E-02 0.576E-01 -.653E-01   -.136E-04 0.151E-03 0.267E-04
   -.171E-02 0.276E+02 0.160E+01   0.944E-03 -.276E+02 -.156E+01   0.207E-02 -.534E-01 -.721E-01   -.757E-05 -.117E-03 -.745E-04
   -.674E-02 -.164E+02 0.877E+00   0.634E-02 0.163E+02 -.910E+00   0.110E-02 0.601E-01 0.661E-01   -.286E-05 0.574E-04 0.149E-04
   0.133E+01 -.148E+03 -.358E+02   -.134E+01 0.147E+03 0.371E+02   0.437E-02 0.138E+01 -.131E+01   -.141E-04 -.849E-03 0.136E-02
   0.243E+01 0.163E+03 0.589E+02   -.240E+01 -.162E+03 -.603E+02   -.244E-01 -.134E+01 0.136E+01   -.135E-03 0.112E-02 -.171E-03
   0.203E+01 -.142E+03 0.654E+02   -.203E+01 0.140E+03 -.667E+02   -.791E-02 0.138E+01 0.130E+01   -.198E-03 0.582E-03 0.118E-02
   0.249E+01 0.167E+03 -.473E+02   -.251E+01 -.166E+03 0.486E+02   0.160E-01 -.138E+01 -.133E+01   -.257E-03 0.665E-03 0.251E-03
   0.109E+00 0.109E+03 0.659E+01   -.904E-01 -.109E+03 -.709E+01   -.151E-01 0.280E+00 0.497E+00   -.120E-03 0.149E-03 -.294E-03
   0.130E+00 -.100E+03 0.398E+01   -.102E+00 0.101E+03 -.345E+01   -.259E-01 -.311E+00 -.523E+00   0.103E-04 -.207E-03 0.327E-03
   0.167E+00 0.107E+03 0.185E+01   -.148E+00 -.107E+03 -.133E+01   -.222E-01 0.326E+00 -.519E+00   -.861E-04 -.232E-03 0.403E-04
   0.180E+00 -.103E+03 0.508E+01   -.161E+00 0.103E+03 -.562E+01   -.181E-01 -.305E+00 0.525E+00   -.262E-03 -.202E-03 -.234E-04
   -.530E-01 -.586E+02 0.353E+01   0.425E-01 0.585E+02 -.349E+01   0.864E-02 0.753E-01 -.167E-02   0.181E-04 0.457E-03 -.179E-03
   0.399E-01 0.715E+02 0.212E+01   -.417E-01 -.714E+02 -.216E+01   0.689E-02 -.712E-01 0.640E-02   -.533E-04 -.536E-03 0.201E-03
   -.717E-02 -.570E+02 0.351E+01   0.141E-02 0.569E+02 -.354E+01   0.521E-02 0.579E-01 -.124E-01   0.170E-04 0.403E-03 -.113E-03
   0.230E-01 0.721E+02 0.988E+00   -.357E-01 -.720E+02 -.949E+00   0.156E-01 -.667E-01 -.204E-02   -.592E-04 -.167E-03 0.251E-03
   -.100E-01 0.276E+02 -.824E+00   0.926E-02 -.276E+02 0.794E+00   0.306E-02 -.589E-01 0.635E-01   0.125E-04 -.301E-03 -.186E-04
   -.126E-01 -.140E+02 0.199E+00   0.137E-01 0.140E+02 -.168E+00   0.347E-03 0.598E-01 -.608E-01   -.810E-05 0.878E-04 0.798E-04
   -.116E-01 0.277E+02 -.144E+01   0.101E-01 -.277E+02 0.147E+01   0.257E-02 -.626E-01 -.630E-01   -.968E-06 -.233E-03 0.561E-04
   -.529E-02 -.143E+02 0.118E+01   0.456E-02 0.143E+02 -.121E+01   0.956E-03 0.606E-01 0.711E-01   0.228E-04 0.103E-03 -.117E-04
   0.286E+00 -.131E+03 -.577E+02   -.295E+00 0.129E+03 0.590E+02   0.575E-02 0.137E+01 -.132E+01   -.151E-03 0.106E-02 -.779E-03
   0.199E+01 0.149E+03 0.517E+02   -.198E+01 -.148E+03 -.530E+02   -.850E-02 -.138E+01 0.133E+01   -.236E-03 0.526E-03 -.356E-03
   0.154E+01 -.140E+03 0.386E+02   -.154E+01 0.138E+03 -.399E+02   -.924E-02 0.138E+01 0.132E+01   -.446E-04 0.243E-03 -.698E-03
   0.210E+01 0.152E+03 -.467E+02   -.209E+01 -.151E+03 0.480E+02   -.107E-01 -.140E+01 -.132E+01   -.226E-03 0.132E-03 0.195E-03
   0.165E+00 0.105E+03 -.300E-01   -.138E+00 -.105E+03 -.488E+00   -.245E-01 0.292E+00 0.510E+00   -.934E-05 0.405E-06 -.468E-03
   -.121E+00 -.888E+02 -.123E+01   0.149E+00 0.891E+02 0.176E+01   -.307E-01 -.304E+00 -.534E+00   -.180E-03 0.132E-02 0.311E-03
   0.125E+00 0.106E+03 -.585E+01   -.105E+00 -.107E+03 0.637E+01   -.196E-01 0.324E+00 -.505E+00   -.568E-04 0.229E-03 -.290E-03
   0.140E+00 -.907E+02 0.632E+01   -.113E+00 0.910E+02 -.687E+01   -.305E-01 -.310E+00 0.541E+00   0.111E-03 0.959E-03 0.363E-03
   -.766E-01 -.552E+02 -.170E+01   0.641E-01 0.551E+02 0.174E+01   0.985E-02 0.648E-01 0.639E-02   -.890E-04 0.624E-03 -.210E-04
   -.232E-01 0.690E+02 0.195E+00   0.751E-02 -.689E+02 -.236E+00   0.166E-01 -.643E-01 0.473E-02   0.162E-05 -.569E-03 0.226E-03
   -.743E-02 -.564E+02 -.287E+01   0.388E-02 0.563E+02 0.285E+01   0.508E-02 0.571E-01 -.105E-01   0.562E-04 0.411E-03 -.114E-03
   0.680E-01 0.693E+02 0.117E+01   -.624E-01 -.692E+02 -.113E+01   0.228E-02 -.745E-01 -.850E-02   -.986E-04 -.343E-03 0.190E-03
   -.673E-02 0.279E+02 -.985E+00   0.436E-02 -.278E+02 0.949E+00   0.351E-02 -.568E-01 0.759E-01   -.267E-04 -.129E-03 -.318E-04
   -.963E-02 -.157E+02 -.188E+01   0.875E-02 0.157E+02 0.192E+01   0.161E-02 0.608E-01 -.716E-01   -.251E-04 0.835E-04 0.555E-04
   -.316E-02 0.279E+02 -.668E-01   0.343E-02 -.278E+02 0.101E+00   0.227E-02 -.504E-01 -.733E-01   0.139E-04 -.825E-04 -.236E-04
   -.957E-02 -.151E+02 -.214E+01   0.897E-02 0.151E+02 0.210E+01   0.130E-02 0.587E-01 0.723E-01   0.247E-04 0.453E-04 0.345E-04
   0.203E+01 -.160E+03 -.606E+02   -.202E+01 0.158E+03 0.619E+02   -.115E-01 0.140E+01 -.130E+01   -.264E-04 0.117E-03 -.856E-03
   0.222E+01 0.163E+03 0.435E+02   -.221E+01 -.162E+03 -.448E+02   -.742E-02 -.138E+01 0.131E+01   0.952E-04 -.237E-03 0.247E-03
   0.233E+01 -.162E+03 0.505E+02   -.232E+01 0.161E+03 -.518E+02   -.248E-02 0.139E+01 0.132E+01   -.194E-03 -.543E-03 -.109E-02
   0.243E+01 0.159E+03 -.603E+02   -.240E+01 -.158E+03 0.616E+02   -.275E-01 -.139E+01 -.133E+01   -.156E-03 0.121E-03 0.533E-04
   0.226E+00 0.112E+03 -.319E+00   -.195E+00 -.112E+03 -.215E+00   -.267E-01 0.311E+00 0.534E+00   0.155E-04 0.928E-04 -.123E-03
   0.532E-01 -.992E+02 -.872E+01   -.332E-01 0.995E+02 0.927E+01   -.211E-01 -.313E+00 -.551E+00   -.434E-04 0.669E-03 -.137E-04
   0.197E+00 0.113E+03 -.220E+01   -.177E+00 -.113E+03 0.273E+01   -.221E-01 0.308E+00 -.520E+00   -.215E-04 -.375E-04 0.132E-04
   0.636E-01 -.959E+02 -.541E+01   -.411E-01 0.962E+02 0.487E+01   -.320E-01 -.308E+00 0.535E+00   0.982E-04 0.830E-03 -.311E-04
   -.979E-02 -.608E+02 -.230E+01   0.539E-02 0.608E+02 0.233E+01   0.433E-02 0.454E-01 0.240E-01   -.338E-04 0.373E-03 -.495E-04
   0.592E-02 0.715E+02 -.195E+01   -.146E-01 -.714E+02 0.192E+01   0.943E-02 -.666E-01 -.500E-02   0.427E-04 -.219E-03 0.288E-04
   -.277E-01 -.615E+02 -.194E+00   0.168E-01 0.614E+02 0.159E+00   0.960E-02 0.689E-01 -.147E-01   -.109E-03 0.210E-03 -.121E-03
   0.250E-03 0.708E+02 -.244E+01   -.726E-02 -.707E+02 0.249E+01   0.101E-01 -.100E+00 -.336E-02   -.124E-04 -.169E-03 -.366E-04
   0.929E-02 0.277E+02 0.172E+01   -.104E-01 -.276E+02 -.175E+01   0.258E-02 -.489E-01 0.630E-01   0.957E-05 -.158E-03 -.168E-03
   0.104E-01 -.160E+02 0.176E+01   -.112E-01 0.159E+02 -.173E+01   0.114E-02 0.581E-01 -.643E-01   0.216E-05 0.901E-04 0.518E-04
   0.388E-02 0.276E+02 0.159E+01   -.479E-02 -.275E+02 -.156E+01   0.253E-02 -.521E-01 -.700E-01   0.919E-05 -.206E-03 -.836E-04
   0.692E-02 -.164E+02 0.880E+00   -.659E-02 0.163E+02 -.912E+00   0.736E-03 0.584E-01 0.652E-01   -.108E-04 0.517E-04 -.126E-04
   0.351E+01 -.149E+03 -.361E+02   -.352E+01 0.148E+03 0.375E+02   0.671E-03 0.141E+01 -.132E+01   0.512E-04 -.216E-04 0.911E-03
   0.308E+01 0.164E+03 0.592E+02   -.305E+01 -.163E+03 -.606E+02   -.330E-01 -.139E+01 0.135E+01   0.178E-03 0.439E-03 0.432E-03
   0.312E+01 -.139E+03 0.661E+02   -.309E+01 0.137E+03 -.674E+02   -.242E-01 0.139E+01 0.136E+01   0.758E-05 0.442E-03 0.114E-02
   0.270E+01 0.167E+03 -.473E+02   -.270E+01 -.166E+03 0.486E+02   -.660E-02 -.138E+01 -.134E+01   0.554E-04 0.112E-02 0.751E-03
   0.291E+00 0.109E+03 0.660E+01   -.279E+00 -.109E+03 -.711E+01   -.154E-01 0.307E+00 0.511E+00   0.136E-03 -.187E-03 -.195E-03
   0.439E+00 -.100E+03 0.395E+01   -.412E+00 0.101E+03 -.342E+01   -.313E-01 -.322E+00 -.529E+00   -.733E-05 -.222E-03 0.449E-03
   0.247E+00 0.106E+03 0.183E+01   -.224E+00 -.107E+03 -.130E+01   -.149E-01 0.316E+00 -.526E+00   0.418E-04 -.185E-03 0.513E-04
   0.346E+00 -.103E+03 0.513E+01   -.320E+00 0.103E+03 -.567E+01   -.278E-01 -.305E+00 0.535E+00   0.187E-03 -.156E-03 -.177E-03
   0.525E-01 -.586E+02 0.355E+01   -.611E-01 0.585E+02 -.351E+01   0.723E-02 0.816E-01 -.774E-02   -.618E-04 0.332E-03 -.623E-04
   0.113E+00 0.715E+02 0.211E+01   -.109E+00 -.714E+02 -.216E+01   0.383E-02 -.652E-01 0.861E-02   0.511E-04 -.284E-03 0.563E-04
   0.320E-01 -.569E+02 0.349E+01   -.387E-01 0.568E+02 -.353E+01   0.595E-02 0.660E-01 -.161E-02   -.455E-04 0.436E-03 -.272E-04
   0.161E-01 0.721E+02 0.100E+01   -.329E-01 -.720E+02 -.956E+00   0.166E-01 -.543E-01 -.825E-03   0.582E-04 -.298E-03 0.828E-04
   0.114E-01 0.276E+02 -.826E+00   -.109E-01 -.276E+02 0.796E+00   0.184E-02 -.608E-01 0.645E-01   -.123E-04 -.236E-03 -.307E-05
   0.143E-01 -.140E+02 0.198E+00   -.147E-01 0.140E+02 -.166E+00   0.123E-02 0.555E-01 -.620E-01   -.444E-05 0.175E-03 0.102E-03
   0.958E-02 0.277E+02 -.144E+01   -.120E-01 -.277E+02 0.147E+01   0.366E-02 -.585E-01 -.641E-01   -.883E-07 -.156E-03 0.341E-04
   0.398E-02 -.143E+02 0.118E+01   -.547E-02 0.142E+02 -.121E+01   0.164E-02 0.635E-01 0.683E-01   -.313E-04 0.128E-03 0.138E-04
   0.479E+01 -.134E+03 -.580E+02   -.478E+01 0.132E+03 0.593E+02   -.902E-02 0.140E+01 -.132E+01   0.164E-03 0.519E-03 -.372E-03
   0.321E+01 0.150E+03 0.515E+02   -.321E+01 -.149E+03 -.528E+02   -.119E-01 -.138E+01 0.134E+01   0.338E-03 -.353E-03 0.256E-03
   0.372E+01 -.136E+03 0.375E+02   -.370E+01 0.134E+03 -.388E+02   -.194E-01 0.139E+01 0.136E+01   -.337E-04 0.427E-03 -.679E-03
   0.294E+01 0.151E+03 -.469E+02   -.292E+01 -.150E+03 0.482E+02   -.226E-01 -.139E+01 -.132E+01   0.166E-04 -.752E-04 0.260E-03
   0.426E+00 0.105E+03 0.224E-01   -.397E+00 -.105E+03 -.532E+00   -.300E-01 0.292E+00 0.505E+00   0.252E-04 -.445E-04 -.334E-03
   0.634E+00 -.891E+02 -.129E+01   -.616E+00 0.894E+02 0.183E+01   -.282E-01 -.318E+00 -.544E+00   0.849E-04 0.109E-02 0.304E-03
   0.445E+00 0.106E+03 -.586E+01   -.415E+00 -.107E+03 0.638E+01   -.315E-01 0.329E+00 -.512E+00   0.357E-04 0.122E-04 -.268E-03
   0.379E+00 -.901E+02 0.653E+01   -.357E+00 0.904E+02 -.706E+01   -.202E-01 -.296E+00 0.523E+00   -.113E-03 0.983E-03 0.449E-03
   0.904E-01 -.552E+02 -.173E+01   -.979E-01 0.552E+02 0.176E+01   0.825E-02 0.530E-01 0.121E-01   0.187E-04 0.713E-03 -.134E-03
   0.484E-01 0.691E+02 0.124E+00   -.630E-01 -.690E+02 -.176E+00   0.154E-01 -.776E-01 0.188E-01   -.963E-06 -.446E-03 0.256E-03
   0.592E-01 -.562E+02 -.291E+01   -.660E-01 0.562E+02 0.288E+01   0.627E-02 0.594E-01 -.392E-02   -.625E-04 0.527E-03 -.343E-04
   0.842E-01 0.692E+02 0.116E+01   -.861E-01 -.691E+02 -.112E+01   0.599E-02 -.594E-01 -.261E-02   0.100E-03 -.442E-03 0.510E-04
   0.471E-02 0.279E+02 -.980E+00   -.693E-02 -.279E+02 0.947E+00   0.315E-02 -.571E-01 0.747E-01   0.274E-04 -.164E-03 -.525E-04
   0.977E-02 -.157E+02 -.188E+01   -.101E-01 0.157E+02 0.191E+01   0.856E-03 0.611E-01 -.704E-01   0.158E-04 0.131E-03 0.556E-04
   0.571E-02 0.279E+02 -.665E-01   -.523E-02 -.278E+02 0.987E-01   0.239E-02 -.509E-01 -.729E-01   -.128E-04 -.170E-03 0.134E-04
   0.113E-01 -.151E+02 -.214E+01   -.108E-01 0.150E+02 0.211E+01   0.781E-03 0.595E-01 0.723E-01   -.277E-04 0.118E-03 0.259E-04
   0.296E+01 -.160E+03 -.601E+02   -.296E+01 0.159E+03 0.614E+02   -.964E-02 0.138E+01 -.132E+01   0.178E-04 -.507E-04 -.673E-03
   0.291E+01 0.163E+03 0.434E+02   -.291E+01 -.162E+03 -.447E+02   -.109E-02 -.137E+01 0.134E+01   -.143E-03 0.538E-03 -.264E-03
   0.266E+01 -.162E+03 0.505E+02   -.267E+01 0.161E+03 -.518E+02   0.611E-02 0.140E+01 0.133E+01   0.665E-04 -.382E-03 -.889E-03
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.498E+00 -.163E+01   -.853E-13 -.760E-12 -.327E-12   -.465E+03 0.625E+00 0.175E+01   -.205E-01 0.493E-02 -.616E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002168     -0.002294      0.032330
      0.00000     12.39458      3.05075         0.000517      0.014069     -0.033309
      1.93346     10.46111      5.78509         0.001364     -0.013218     -0.036729
      1.93346     12.39458      1.68358         0.000761      0.016846      0.032596
      0.03033     18.24518      4.40635        -0.000250      0.000563     -0.003131
      0.03592      4.60605      3.05909        -0.000255      0.005014      0.008975
      1.96370     18.24400      5.79375        -0.006624      0.000868      0.005841
      1.96946      4.60760      1.67285        -0.002659     -0.006755     -0.012111
      0.00893      6.58729      4.40515         0.003040     -0.011731     -0.010010
      0.00023     16.26640      3.06205         0.001675      0.002264      0.006640
      1.94402      6.58770      5.79592        -0.003095      0.003932      0.006341
      1.93396     16.26765      1.67064         0.000533     -0.005872     -0.009681
      0.00000     14.32804      4.41792        -0.001769     -0.015846      0.034985
      0.00000      8.52765      3.05075         0.005053      0.022298     -0.039435
      1.93346     14.32804      5.78509        -0.000467     -0.024063     -0.043150
      1.93346      8.52765      1.68358         0.002910      0.022894      0.037108
      0.00000     10.46111      9.88659         0.002399     -0.014753      0.032394
      0.00000     12.39458      8.51942         0.001530      0.013637     -0.030559
      1.93346     10.46111     11.25376         0.001142     -0.015581     -0.029583
      1.93346     12.39458      7.15225         0.000309      0.016184      0.032906
      0.02861     18.24385      9.87727        -0.002577     -0.007411     -0.003527
      0.03854      4.60793      8.52741         0.000834      0.004693      0.006439
      1.96261     18.24329     11.26307        -0.004690     -0.000727      0.012706
      1.97097      4.60853      7.13941         0.001148     -0.002251     -0.008214
      0.00406      6.58694      9.87240         0.002440     -0.005437     -0.008453
      0.00125     16.26632      8.53158        -0.002809      0.007388      0.001367
      1.93779      6.58683     11.26449        -0.000225     -0.004048      0.012650
      1.93547     16.26695      7.14017        -0.003581     -0.008292     -0.003104
      0.00000     14.32804      9.88659        -0.002729     -0.027032      0.041730
      0.00000      8.52765      8.51942         0.000922      0.017653     -0.036780
      1.93346     14.32804     11.25376         0.001650     -0.027650     -0.036885
      1.93346      8.52765      7.15225         0.007827      0.023601      0.033310
      0.00000     10.46111     15.35526         0.001184     -0.013082      0.039608
      0.00000     12.39458     13.98809         0.000774      0.017986     -0.034564
      1.93346     10.46111      0.31642         0.002627     -0.005295     -0.039900
      1.93346     12.39458     12.62092         0.000793      0.011912      0.038864
      0.02820     18.24436     15.34352        -0.001484      0.001869     -0.011263
      0.03607      4.61100     13.99800         0.002534     -0.000893      0.007951
      1.96154     18.24596      0.32483         0.002345      0.001900      0.018137
      1.96982      4.60777     12.61029        -0.000835      0.003000     -0.011014
      0.00445      6.58860     15.34430         0.003973     -0.004886     -0.001053
      0.00292     16.26598     14.00107        -0.001047     -0.003852     -0.000952
      1.93932      6.58752      0.32898        -0.002514     -0.001373      0.006047
      1.93738     16.26600     12.60944        -0.009366      0.002176     -0.006896
      0.00000     14.32804     15.35526        -0.000031     -0.033787      0.052611
      0.00000      8.52765     13.98809         0.000822      0.024704     -0.037067
      1.93346     14.32804      0.31642        -0.001398     -0.014677     -0.050605
      1.93346      8.52765     12.62092         0.003177      0.004431      0.042028
      3.86693     10.46111      4.41792         0.001559     -0.002989      0.033490
      3.86693     12.39458      3.05075         0.000330      0.014543     -0.034323
      5.80039     10.46111      5.78509         0.001700     -0.013252     -0.038325
      5.80039     12.39458      1.68358         0.001124      0.016767      0.033190
      3.89651     18.24671      4.40524        -0.002950      0.001410     -0.005076
      3.90275      4.60511      3.06122        -0.002238      0.006256      0.003367
      5.83026     18.24712      5.79174         0.000344      0.001918      0.018796
      5.83514      4.60578      1.67399        -0.000046      0.006709     -0.010143
      3.87765      6.58645      4.40341        -0.003079      0.003532     -0.000303
      3.86800     16.26732      3.06255        -0.003684     -0.004817      0.000757
      5.80901      6.58733      5.79819         0.008365      0.000374     -0.001141
      5.80100     16.26711      1.66983        -0.001760     -0.003112     -0.001979
      3.86693     14.32804      4.41792        -0.001330     -0.012534      0.034276
      3.86693      8.52765      3.05075         0.007954      0.025518     -0.041104
      5.80039     14.32804      5.78509        -0.000736     -0.020025     -0.045217
      5.80039      8.52765      1.68358        -0.000098      0.029599      0.042569
      3.86693     10.46111      9.88659         0.002392     -0.016496      0.033602
      3.86693     12.39458      8.51942         0.000843      0.013309     -0.030336
      5.80039     10.46111     11.25376         0.001328     -0.015828     -0.030097
      5.80039     12.39458      7.15225         0.000187      0.017229      0.035383
      3.89553     18.24287      9.87635        -0.002615     -0.001755     -0.009763
      3.90527      4.60435      8.52641        -0.007897      0.008423      0.004786
      5.82885     18.24369     11.26230        -0.006330     -0.003233      0.013785
      5.83928      4.60689      7.14033        -0.002401      0.009127     -0.010509
      3.87125      6.58476      9.87107        -0.001393      0.000123     -0.005487
      3.86964     16.26579      8.53170        -0.009500      0.001034      0.000806
      5.80439      6.58733     11.26462        -0.001421     -0.002313      0.009479
      5.80186     16.26884      7.13816         0.000960     -0.009758     -0.000809
      3.86693     14.32804      9.88659         0.000829     -0.031969      0.042016
      3.86693      8.52765      8.51942         0.000908      0.011441     -0.033844
      5.80039     14.32804     11.25376        -0.000571     -0.029067     -0.039030
      5.80039      8.52765      7.15225         0.004181      0.029286      0.038563
      3.86693     10.46111     15.35526         0.001020     -0.013997      0.041216
      3.86693     12.39458     13.98809         0.000636      0.018443     -0.036062
      5.80039     10.46111      0.31642         0.002934     -0.006239     -0.041389
      5.80039     12.39458     12.62092         0.001291      0.012889      0.040182
      3.89610     18.24590     15.34595        -0.002683      0.001741     -0.016414
      3.90381      4.61007     13.99475         0.003411     -0.002018      0.013031
      5.82995     18.24576      0.32583        -0.001763      0.000411      0.017480
      5.83823      4.60868     12.60947        -0.000986      0.004383     -0.012102
      3.87339      6.58723     15.34282        -0.001626      0.000022     -0.000712
      3.87042     16.26719     14.00195        -0.000795     -0.003532     -0.001048
      5.80508      6.58663      0.33201         0.000626     -0.000049     -0.006330
      5.80355     16.26654     12.60844        -0.007152      0.001895      0.002643
      3.86693     14.32804     15.35526         0.001017     -0.029711      0.052386
      3.86693      8.52765     13.98809         0.004659      0.022465     -0.038000
      5.80039     14.32804      0.31642        -0.002270     -0.021038     -0.054546
      5.80039      8.52765     12.62092         0.000739      0.010111      0.042914
      7.51730     24.89489      8.56843        -0.004374      0.010063     -0.009568
      0.11847      3.29815      4.13135        -0.009322      0.009761      0.017803
      2.05220      3.30505      0.59396         0.001056      0.002083     -0.002951
      0.12059      3.30530      9.60604        -0.000965      0.003317      0.000788
      2.04828      3.30690      6.05905         0.009135      0.000976     -0.002197
      0.11628      3.30903     15.07767         0.001662     -0.001396     -0.001821
      2.05202      3.30282     11.53465         0.003477      0.003439     -0.002575
      3.98515      3.30233      4.13993        -0.001201      0.005983     -0.002576
      5.91621      3.30551      0.59258        -0.011080      0.002126     -0.007068
      3.98573      3.30061      9.60386        -0.000677      0.003682      0.007714
      5.92045      3.30908      6.05616        -0.005707     -0.002601     -0.000393
      3.98597      3.30553     15.07183         0.004666      0.005420     -0.000750
      5.92216      3.30544     11.53135        -0.008244      0.002095     -0.003076
      0.10873     19.54860      3.32890        -0.003891     -0.002044     -0.011074
      2.04357     19.54612      6.87239         0.004391      0.010170      0.006057
      0.10723     19.55086      8.80358        -0.010558      0.003900     -0.016245
      2.04366     19.54706     12.34039         0.000916     -0.002467     -0.001238
      0.10578     19.54339     14.26060         0.005404      0.004297     -0.000516
      2.03907     19.54845      1.40395         0.006177     -0.004517     -0.001936
      3.97326     19.54935      3.32627         0.009586     -0.004820      0.006506
      5.90960     19.55089      6.87043         0.000126      0.000845      0.003990
      3.97754     19.54601      8.79794         0.008697     -0.005283      0.004549
      5.90821     19.55052     12.33708         0.000169     -0.000436      0.002259
      3.97528     19.54763     14.26606         0.003608     -0.002848     -0.002741
      5.90944     19.54664      1.40703         0.000181     -0.001730     -0.003254
      7.09572      3.22195      4.78475         0.010997      0.006967     -0.009283
      1.29551      3.22910     -0.05888        -0.002444      0.005217      0.004013
      7.09808      3.23236     10.25951        -0.002627     -0.001034     -0.000636
      1.29302      3.23250      5.40446        -0.006764      0.000044      0.002861
      7.09316      3.23462     15.73059         0.000945     -0.001467     -0.003300
      1.29660      3.22849     10.88064        -0.003496     -0.000647     -0.000501
      3.22756      3.22601      4.79178        -0.002645      0.002048     -0.000133
      5.15953      3.23334     -0.06135         0.009464     -0.004544      0.007002
      3.22855      3.22466     10.25565         0.005158      0.003092     -0.002635
      5.16189      3.23538      5.40450         0.002058     -0.002593      0.003348
      3.22914      3.22949     15.72359        -0.009664     -0.001123      0.007084
      5.16387      3.22622     10.88112         0.004316      0.005269      0.002018
      7.08493     19.62248      2.67625         0.006081     -0.002286      0.007698
      1.28595     19.62626      7.52243        -0.003478     -0.001516      0.000218
      7.08486     19.62434      8.15010         0.010736     -0.004050      0.004013
      1.28448     19.62470     12.98979        -0.000213     -0.005441      0.001590
      7.08252     19.61538     13.60757        -0.001058      0.004070      0.002217
      1.28224     19.62183      2.05712        -0.001010     -0.000460     -0.003420
      3.21482     19.62484      2.67545        -0.000783     -0.004029     -0.002907
      5.15217     19.62092      7.52306        -0.002212      0.002721      0.001841
      3.21923     19.62306      8.14773        -0.005786      0.001631     -0.006596
      5.15083     19.62632     12.98890        -0.000409     -0.002668     -0.000341
      3.21691     19.62143     13.61504         0.000928      0.000106     -0.004225
      5.15069     19.62219      2.05798         0.001421     -0.003388     -0.006214
      6.97595     26.96865     10.40302         0.001451      0.005000     -0.004414
      5.39256     26.27536     10.85650         0.013651     -0.005321     -0.002526
      6.80405     26.05833     11.92685        -0.006877      0.005476     -0.018112
      6.63820     23.60099     11.84100        -0.005416     -0.006465     -0.017729
      5.22008     23.64003     10.75816         0.016929      0.001596     -0.000455
      6.70602     22.78188     10.25836        -0.000295     -0.000787     -0.001531
      6.60427     27.12463      7.10505        -0.001430      0.008445     -0.000301
      6.12308     26.35951      5.56809        -0.003737      0.003889     -0.004204
      4.95599     26.46236      6.91332        -0.012683     -0.000261      0.005525
      4.77254     23.83871      6.79946        -0.004691      0.003034      0.005614
      5.94970     23.89600      5.46048        -0.003003     -0.003344      0.004251
      6.31127     22.93930      6.92007         0.000605     -0.005961      0.001069
      0.65410     26.10868      8.52612        -0.005605     -0.011523      0.000401
      0.47647     23.57936      8.42929         0.000252     -0.004289     -0.003034
      6.86573     24.87952     10.17427         0.009785     -0.001253     -0.015265
      6.52021     25.02191      7.15614        -0.003352      0.012833     -0.005097
      6.48761     26.09881     10.86678        -0.016242     -0.020207      0.030022
      6.32871     23.67396     10.78057        -0.013735      0.006815      0.026007
      6.02412     26.29827      6.66834         0.021441     -0.038547      0.006358
      5.85489     23.87455      6.56294         0.008142      0.020636     -0.006190
 -----------------------------------------------------------------------------------
    total drift:                               -0.011072      0.131872      0.110147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8111774778 eV

  energy  without entropy=     -902.8995507354  energy(sigma->0) =     -902.84063523
 
 d Force = 0.3328212E-03[-0.740E-04, 0.740E-03]  d Energy = 0.3220311E-03 0.108E-04
 d Force =-0.5085956E+01[-0.508E+01,-0.509E+01]  d Ewald  =-0.5085954E+01-0.179E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000322  1 .order   -0.000333   -0.000740    0.000074
  (g-gl).g = 0.110E-02      g.g   = 0.109E-02  gl.gl    = 0.153E-02
 g(Force)  = 0.109E-02   g(Stress)= 0.000E+00 ortho     = 0.554E-04
 gamma     =   0.71694
 trial     =   0.65685
 opt step  =   0.59710  (harmonic =   0.59710) maximal distance =0.00285996
 next E    =  -902.811192   (d E  =  -0.00034)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  174(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3371861E-05  (-0.1791515E-03)
 number of electron     595.9999734 magnetization 
 augmentation part       -4.7275443 magnetization 

  free energy =  -0.902811179343E+03  energy without entropy=  -0.902899689324E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  174(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.3628593E-05  (-0.3887883E-05)
 number of electron     595.9999734 magnetization 
 augmentation part       -4.7275443 magnetization 

  free energy =  -0.902811182971E+03  energy without entropy=  -0.902899405811E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6375       2 -87.6370       3 -87.6366       4 -87.6371       5 -88.0157
       6 -88.0171       7 -88.0163       8 -88.0166       9 -87.6254      10 -87.6226
      11 -87.6230      12 -87.6228      13 -87.6466      14 -87.6481      15 -87.6457
      16 -87.6474      17 -87.6380      18 -87.6382      19 -87.6376      20 -87.6372
      21 -88.0157      22 -88.0188      23 -88.0155      24 -88.0176      25 -87.6229
      26 -87.6247      27 -87.6240      28 -87.6226      29 -87.6488      30 -87.6465
      31 -87.6477      32 -87.6461      33 -87.6370      34 -87.6367      35 -87.6374
      36 -87.6373      37 -88.0162      38 -88.0155      39 -88.0170      40 -88.0166
      41 -87.6234      42 -87.6216      43 -87.6236      44 -87.6226      45 -87.6447
      46 -87.6472      47 -87.6455      48 -87.6489      49 -87.6376      50 -87.6375
      51 -87.6373      52 -87.6372      53 -88.0186      54 -88.0205      55 -88.0203
      56 -88.0174      57 -87.6247      58 -87.6235      59 -87.6230      60 -87.6221
      61 -87.6472      62 -87.6475      63 -87.6470      64 -87.6467      65 -87.6379
      66 -87.6379      67 -87.6373      68 -87.6382      69 -88.0153      70 -88.0214
      71 -88.0169      72 -88.0185      73 -87.6250      74 -87.6222      75 -87.6229
      76 -87.6258      77 -87.6473      78 -87.6465      79 -87.6477      80 -87.6458
      81 -87.6375      82 -87.6373      83 -87.6376      84 -87.6374      85 -88.0164
      86 -88.0170      87 -88.0178      88 -88.0179      89 -87.6242      90 -87.6226
      91 -87.6243      92 -87.6238      93 -87.6451      94 -87.6471      95 -87.6451
      96 -87.6478      97 -86.2573      98 -74.8154      99 -74.8097     100 -74.8200
     101 -74.8145     102 -74.8092     103 -74.8158     104 -74.8221     105 -74.8163
     106 -74.8213     107 -74.8162     108 -74.8173     109 -74.8265     110 -74.8125
     111 -74.8139     112 -74.8165     113 -74.8112     114 -74.8109     115 -74.8107
     116 -74.8164     117 -74.8226     118 -74.8145     119 -74.8238     120 -74.8109
     121 -74.8142     122 -38.1998     123 -38.1970     124 -38.2084     125 -38.2013
     126 -38.1934     127 -38.2097     128 -38.2038     129 -38.1983     130 -38.2149
     131 -38.1946     132 -38.2112     133 -38.2176     134 -38.1948     135 -38.2131
     136 -38.2135     137 -38.2020     138 -38.1970     139 -38.1968     140 -38.2018
     141 -38.2094     142 -38.2040     143 -38.2113     144 -38.1991     145 -38.1970
     146 -35.0272     147 -34.7242     148 -34.7968     149 -34.7891     150 -34.7082
     151 -35.0038     152 -35.0186     153 -34.7894     154 -34.7208     155 -34.7093
     156 -34.7784     157 -35.0039     158 -33.5118     159 -33.5248     160 -66.0653
     161 -66.0609     162 -52.1500     163 -52.1387     164 -52.1382     165 -52.1316
 
 
 
 E-fermi :   2.2631     XC(G=0):  -6.8031     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4969      2.00000
      2     -19.4941      2.00000
      3     -19.4687      2.00000
      4     -19.4650      2.00000
      5     -19.4649      2.00000
      6     -19.4633      2.00000
      7     -19.0140      2.00000
      8     -19.0131      2.00000
      9     -19.0113      2.00000
     10     -19.0111      2.00000
     11     -19.0100      2.00000
     12     -19.0079      2.00000
     13     -19.0068      2.00000
     14     -19.0066      2.00000
     15     -19.0063      2.00000
     16     -19.0045      2.00000
     17     -19.0045      2.00000
     18     -19.0030      2.00000
     19     -18.6033      2.00000
     20     -18.6010      2.00000
     21     -18.5959      2.00000
     22     -18.5953      2.00000
     23     -18.5581      2.00000
     24     -18.5568      2.00000
     25     -15.4784      2.00000
     26     -15.2287      2.00000
     27     -10.5666      2.00000
     28     -10.4995      2.00000
     29     -10.2335      2.00000
     30      -9.9011      2.00000
     31      -9.7640      2.00000
     32      -9.7635      2.00000
     33      -9.4516      2.00000
     34      -9.4509      2.00000
     35      -9.4373      2.00000
     36      -9.0325      2.00000
     37      -9.0323      2.00000
     38      -8.9222      2.00000
     39      -8.7719      2.00000
     40      -8.6134      2.00000
     41      -8.6131      2.00000
     42      -8.3935      2.00000
     43      -8.3930      2.00000
     44      -8.3500      2.00000
     45      -8.2810      2.00000
     46      -8.2802      2.00000
     47      -8.2565      2.00000
     48      -8.2563      2.00000
     49      -8.1355      2.00000
     50      -8.1175      2.00000
     51      -8.1173      2.00000
     52      -8.1169      2.00000
     53      -8.1164      2.00000
     54      -8.1046      2.00000
     55      -8.1036      2.00000
     56      -8.0374      2.00000
     57      -8.0368      2.00000
     58      -8.0197      2.00000
     59      -8.0182      2.00000
     60      -8.0179      2.00000
     61      -8.0175      2.00000
     62      -8.0173      2.00000
     63      -8.0168      2.00000
     64      -7.8084      2.00000
     65      -7.8072      2.00000
     66      -7.8069      2.00000
     67      -7.8066      2.00000
     68      -7.7827      2.00000
     69      -7.7815      2.00000
     70      -7.6794      2.00000
     71      -7.4287      2.00000
     72      -7.4280      2.00000
     73      -7.3917      2.00000
     74      -7.3915      2.00000
     75      -7.3910      2.00000
     76      -7.3909      2.00000
     77      -7.1935      2.00000
     78      -7.1909      2.00000
     79      -7.1833      2.00000
     80      -7.1811      2.00000
     81      -6.9897      2.00000
     82      -6.9884      2.00000
     83      -6.9711      2.00000
     84      -6.8755      2.00000
     85      -6.8752      2.00000
     86      -6.7723      2.00000
     87      -6.7717      2.00000
     88      -6.7714      2.00000
     89      -6.7711      2.00000
     90      -6.4417      2.00000
     91      -6.1791      2.00000
     92      -6.1788      2.00000
     93      -6.1497      2.00000
     94      -6.1472      2.00000
     95      -6.1216      2.00000
     96      -6.0871      2.00000
     97      -6.0844      2.00000
     98      -6.0795      2.00000
     99      -6.0430      2.00000
    100      -6.0424      2.00000
    101      -6.0422      2.00000
    102      -6.0421      2.00000
    103      -5.6784      2.00000
    104      -5.4690      2.00000
    105      -5.4686      2.00000
    106      -5.4285      2.00000
    107      -5.4217      2.00000
    108      -5.3791      2.00000
    109      -5.3786      2.00000
    110      -5.3782      2.00000
    111      -5.3780      2.00000
    112      -5.1132      2.00000
    113      -5.1131      2.00000
    114      -5.1130      2.00000
    115      -5.1129      2.00000
    116      -5.0730      2.00000
    117      -5.0073      2.00000
    118      -5.0070      2.00000
    119      -4.8541      2.00000
    120      -4.8540      2.00000
    121      -4.8511      2.00000
    122      -4.8497      2.00000
    123      -4.6896      2.00000
    124      -4.6812      2.00000
    125      -4.6804      2.00000
    126      -4.6797      2.00000
    127      -4.6791      2.00000
    128      -4.6529      2.00000
    129      -4.6523      2.00000
    130      -4.6514      2.00000
    131      -4.6507      2.00000
    132      -4.4999      2.00000
    133      -4.3838      2.00000
    134      -4.3836      2.00000
    135      -4.3394      2.00000
    136      -4.3392      2.00000
    137      -4.3078      2.00000
    138      -4.1419      2.00000
    139      -4.1401      2.00000
    140      -4.1196      2.00000
    141      -4.0769      2.00000
    142      -4.0768      2.00000
    143      -4.0217      2.00000
    144      -3.9952      2.00000
    145      -3.8871      2.00000
    146      -3.7311      2.00000
    147      -3.7301      2.00000
    148      -3.5885      2.00000
    149      -3.5879      2.00000
    150      -3.4033      2.00000
    151      -3.4008      2.00000
    152      -3.3907      2.00000
    153      -3.3876      2.00000
    154      -3.3872      2.00000
    155      -3.3865      2.00000
    156      -3.3857      2.00000
    157      -3.3547      2.00000
    158      -3.3448      2.00000
    159      -3.3443      2.00000
    160      -3.3439      2.00000
    161      -3.3430      2.00000
    162      -3.3222      2.00000
    163      -3.1013      2.00000
    164      -3.0826      2.00000
    165      -3.0806      2.00000
    166      -2.9126      2.00000
    167      -2.9117      2.00000
    168      -2.8378      2.00000
    169      -2.8374      2.00000
    170      -2.8331      2.00000
    171      -2.8327      2.00000
    172      -2.6717      2.00000
    173      -2.6708      2.00000
    174      -2.6640      2.00000
    175      -2.6626      2.00000
    176      -2.6387      2.00000
    177      -2.5640      2.00000
    178      -2.5174      2.00000
    179      -2.4986      2.00000
    180      -2.4982      2.00000
    181      -2.4721      2.00000
    182      -2.4390      2.00000
    183      -2.4384      2.00000
    184      -2.4317      2.00000
    185      -2.4303      2.00000
    186      -2.4297      2.00000
    187      -2.4210      2.00000
    188      -2.4194      2.00000
    189      -2.4193      2.00000
    190      -2.4181      2.00000
    191      -2.4135      2.00000
    192      -2.3219      2.00000
    193      -2.3203      2.00000
    194      -2.3197      2.00000
    195      -2.3183      2.00000
    196      -2.3022      2.00000
    197      -2.1059      2.00000
    198      -2.1050      2.00000
    199      -2.0861      2.00000
    200      -2.0822      2.00000
    201      -2.0816      2.00000
    202      -2.0449      2.00000
    203      -1.9668      2.00000
    204      -1.9666      2.00000
    205      -1.9663      2.00000
    206      -1.9660      2.00000
    207      -1.9499      2.00000
    208      -1.8587      2.00000
    209      -1.8584      2.00000
    210      -1.8576      2.00000
    211      -1.8569      2.00000
    212      -1.7688      2.00000
    213      -1.7687      2.00000
    214      -1.6671      2.00000
    215      -1.6654      2.00000
    216      -1.6331      2.00000
    217      -1.5986      2.00000
    218      -1.5229      2.00000
    219      -1.4492      2.00000
    220      -1.4491      2.00000
    221      -1.2853      2.00000
    222      -1.2849      2.00000
    223      -1.2845      2.00000
    224      -1.2802      2.00000
    225      -1.2516      2.00000
    226      -1.2515      2.00000
    227      -1.2146      2.00000
    228      -1.0968      2.00000
    229      -1.0965      2.00000
    230      -1.0956      2.00000
    231      -1.0952      2.00000
    232      -1.0684      2.00000
    233      -1.0677      2.00000
    234      -1.0462      2.00000
    235      -1.0456      2.00000
    236      -1.0453      2.00000
    237      -1.0447      2.00000
    238      -0.9353      2.00000
    239      -0.9141      2.00000
    240      -0.9139      2.00000
    241      -0.8932      2.00000
    242      -0.8871      2.00000
    243      -0.8852      2.00000
    244      -0.7967      2.00000
    245      -0.7962      2.00000
    246      -0.6047      2.00000
    247      -0.5957      2.00000
    248      -0.5033      2.00000
    249      -0.5025      2.00000
    250      -0.4660      2.00000
    251      -0.4654      2.00000
    252      -0.4439      2.00000
    253      -0.4435      2.00000
    254      -0.4431      2.00000
    255      -0.4426      2.00000
    256      -0.4316      2.00000
    257      -0.3484      2.00000
    258      -0.3477      2.00000
    259      -0.2912      2.00000
    260      -0.2906      2.00000
    261      -0.2376      2.00000
    262      -0.2369      2.00000
    263      -0.2365      2.00000
    264      -0.2360      2.00000
    265      -0.1026      2.00000
    266      -0.1020      2.00000
    267      -0.0191      2.00000
    268       0.0190      2.00000
    269       0.0199      2.00000
    270       0.0815      2.00000
    271       0.1154      2.00000
    272       0.1166      2.00000
    273       0.1172      2.00000
    274       0.1176      2.00000
    275       0.1637      2.00000
    276       0.1642      2.00000
    277       0.2680      2.00000
    278       0.2689      2.00000
    279       0.3570      2.00000
    280       0.3571      2.00000
    281       0.4307      2.00000
    282       0.4317      2.00000
    283       0.5023      2.00000
    284       0.5036      2.00000
    285       0.5096      2.00000
    286       0.5107      2.00000
    287       0.5770      2.00000
    288       0.6898      2.00000
    289       0.7808      2.00000
    290       0.7809      2.00000
    291       0.7917      2.00000
    292       0.7920      2.00000
    293       0.8989      2.00000
    294       1.0142      2.00000
    295       1.3065      2.00000
    296       1.4361      2.00000
    297       1.4763      2.00000
    298       2.0945      2.00057
    299       2.3183      0.55232
    300       2.4539     -0.03930
    301       2.4543     -0.03977
    302       2.5354     -0.06619
    303       2.5363     -0.06588
    304       2.5377     -0.06544
    305       2.5379     -0.06537
    306       2.5971     -0.03976
    307       2.8088     -0.00079
    308       2.8969     -0.00007
    309       2.8971     -0.00007
    310       3.0057     -0.00000
    311       3.1031     -0.00000
    312       3.1045     -0.00000
    313       3.2012     -0.00000
    314       3.2019     -0.00000
    315       3.2124     -0.00000
    316       3.2130     -0.00000
    317       3.2882     -0.00000
    318       3.2892     -0.00000
    319       3.2896     -0.00000
    320       3.2902     -0.00000
    321       3.2911     -0.00000
    322       3.3565     -0.00000
    323       3.3569     -0.00000
    324       3.3793     -0.00000
    325       3.3796     -0.00000
    326       3.4135     -0.00000
    327       3.4145     -0.00000
    328       3.4855     -0.00000
    329       3.4872     -0.00000
    330       3.4887     -0.00000
    331       3.4894     -0.00000
    332       3.4900     -0.00000
    333       3.4904     -0.00000
    334       3.5658     -0.00000
    335       3.5662     -0.00000
    336       3.5665     -0.00000
    337       3.5669     -0.00000
    338       3.6391     -0.00000
    339       3.6399     -0.00000
    340       3.6430     -0.00000
    341       3.6442     -0.00000
    342       3.8949     -0.00000
    343       3.8955     -0.00000
    344       4.0152     -0.00000
    345       4.0452     -0.00000
    346       4.0454     -0.00000
    347       4.0459     -0.00000
    348       4.0461     -0.00000
    349       4.1355     -0.00000
    350       4.1356     -0.00000
    351       4.1392     -0.00000
    352       4.1393     -0.00000
    353       4.1500     -0.00000
    354       4.1727     -0.00000
    355       4.3696     -0.00000
    356       4.3697     -0.00000
    357       4.3700     -0.00000
    358       4.3709     -0.00000
    359       4.3766     -0.00000
    360       4.3984     -0.00000
    361       4.4305     -0.00000
    362       4.4313     -0.00000
    363       4.4695     -0.00000
    364       4.4699     -0.00000
    365       4.5432     -0.00000
    366       4.6054     -0.00000
    367       4.7364     -0.00000
    368       4.7368     -0.00000
    369       4.7575     -0.00000
    370       4.7578     -0.00000
    371       4.8067     -0.00000
    372       4.8390     -0.00000
    373       4.8396     -0.00000
    374       4.9138     -0.00000
    375       4.9533     -0.00000
    376       4.9538     -0.00000
    377       4.9545     -0.00000
    378       4.9549     -0.00000
    379       4.9848     -0.00000
    380       4.9858     -0.00000
    381       5.0619     -0.00000
    382       5.0625     -0.00000
    383       5.0853     -0.00000
    384       5.0855     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3547      2.00000
      2     -19.3516      2.00000
      3     -19.3506      2.00000
      4     -19.3480      2.00000
      5     -19.3328      2.00000
      6     -19.3312      2.00000
      7     -19.3292      2.00000
      8     -19.3285      2.00000
      9     -19.3284      2.00000
     10     -19.3257      2.00000
     11     -19.3240      2.00000
     12     -19.3238      2.00000
     13     -18.7178      2.00000
     14     -18.7146      2.00000
     15     -18.7136      2.00000
     16     -18.7115      2.00000
     17     -18.7109      2.00000
     18     -18.7097      2.00000
     19     -18.7070      2.00000
     20     -18.7065      2.00000
     21     -18.6869      2.00000
     22     -18.6846      2.00000
     23     -18.6827      2.00000
     24     -18.6822      2.00000
     25     -15.4784      2.00000
     26     -15.2286      2.00000
     27     -10.5665      2.00000
     28     -10.4994      2.00000
     29      -9.7060      2.00000
     30      -9.7056      2.00000
     31      -9.3853      2.00000
     32      -9.3843      2.00000
     33      -9.2657      2.00000
     34      -9.2651      2.00000
     35      -9.2650      2.00000
     36      -9.2647      2.00000
     37      -8.9812      2.00000
     38      -8.9805      2.00000
     39      -8.9800      2.00000
     40      -8.9794      2.00000
     41      -8.9492      2.00000
     42      -8.9481      2.00000
     43      -8.7724      2.00000
     44      -8.6275      2.00000
     45      -8.6270      2.00000
     46      -8.6263      2.00000
     47      -8.6256      2.00000
     48      -8.4726      2.00000
     49      -8.4718      2.00000
     50      -8.2760      2.00000
     51      -8.2756      2.00000
     52      -8.2750      2.00000
     53      -8.2743      2.00000
     54      -8.1356      2.00000
     55      -8.0098      2.00000
     56      -8.0093      2.00000
     57      -8.0091      2.00000
     58      -8.0087      2.00000
     59      -7.9540      2.00000
     60      -7.9524      2.00000
     61      -7.9521      2.00000
     62      -7.9518      2.00000
     63      -7.9240      2.00000
     64      -7.9233      2.00000
     65      -7.6851      2.00000
     66      -7.6846      2.00000
     67      -7.6839      2.00000
     68      -7.6835      2.00000
     69      -7.6439      2.00000
     70      -7.6436      2.00000
     71      -7.6431      2.00000
     72      -7.6421      2.00000
     73      -7.2725      2.00000
     74      -7.2709      2.00000
     75      -7.2706      2.00000
     76      -7.2685      2.00000
     77      -7.2514      2.00000
     78      -7.2508      2.00000
     79      -7.2221      2.00000
     80      -7.2206      2.00000
     81      -7.2202      2.00000
     82      -7.2186      2.00000
     83      -7.2113      2.00000
     84      -7.2093      2.00000
     85      -7.2083      2.00000
     86      -7.2058      2.00000
     87      -6.5314      2.00000
     88      -6.5308      2.00000
     89      -6.5173      2.00000
     90      -6.5168      2.00000
     91      -6.0874      2.00000
     92      -6.0869      2.00000
     93      -6.0857      2.00000
     94      -6.0850      2.00000
     95      -6.0833      2.00000
     96      -6.0812      2.00000
     97      -6.0779      2.00000
     98      -5.9946      2.00000
     99      -5.9926      2.00000
    100      -5.9906      2.00000
    101      -5.9883      2.00000
    102      -5.9137      2.00000
    103      -5.9134      2.00000
    104      -5.4712      2.00000
    105      -5.4691      2.00000
    106      -5.3204      2.00000
    107      -5.3195      2.00000
    108      -5.3110      2.00000
    109      -5.3101      2.00000
    110      -4.9846      2.00000
    111      -4.9841      2.00000
    112      -4.9836      2.00000
    113      -4.9831      2.00000
    114      -4.8383      2.00000
    115      -4.8352      2.00000
    116      -4.7985      2.00000
    117      -4.7978      2.00000
    118      -4.7968      2.00000
    119      -4.7958      2.00000
    120      -4.6886      2.00000
    121      -4.5393      2.00000
    122      -4.5386      2.00000
    123      -4.5383      2.00000
    124      -4.5372      2.00000
    125      -4.3222      2.00000
    126      -4.3218      2.00000
    127      -4.3206      2.00000
    128      -4.3199      2.00000
    129      -4.3088      2.00000
    130      -4.2745      2.00000
    131      -4.2710      2.00000
    132      -4.2331      2.00000
    133      -4.2319      2.00000
    134      -4.2310      2.00000
    135      -4.2306      2.00000
    136      -4.1242      2.00000
    137      -4.0218      2.00000
    138      -3.9230      2.00000
    139      -3.9210      2.00000
    140      -3.9192      2.00000
    141      -3.9178      2.00000
    142      -3.8881      2.00000
    143      -3.6328      2.00000
    144      -3.6306      2.00000
    145      -3.5514      2.00000
    146      -3.5504      2.00000
    147      -3.5498      2.00000
    148      -3.5491      2.00000
    149      -3.2857      2.00000
    150      -3.2838      2.00000
    151      -3.2827      2.00000
    152      -3.2822      2.00000
    153      -3.2004      2.00000
    154      -3.1947      2.00000
    155      -3.1798      2.00000
    156      -3.1737      2.00000
    157      -3.0945      2.00000
    158      -3.0826      2.00000
    159      -3.0819      2.00000
    160      -3.0810      2.00000
    161      -3.0802      2.00000
    162      -2.9886      2.00000
    163      -2.9882      2.00000
    164      -2.9876      2.00000
    165      -2.9870      2.00000
    166      -2.9447      2.00000
    167      -2.9443      2.00000
    168      -2.9431      2.00000
    169      -2.9419      2.00000
    170      -2.8880      2.00000
    171      -2.8876      2.00000
    172      -2.8870      2.00000
    173      -2.8868      2.00000
    174      -2.8646      2.00000
    175      -2.8635      2.00000
    176      -2.7588      2.00000
    177      -2.7564      2.00000
    178      -2.7288      2.00000
    179      -2.7261      2.00000
    180      -2.6044      2.00000
    181      -2.6041      2.00000
    182      -2.4728      2.00000
    183      -2.4476      2.00000
    184      -2.4463      2.00000
    185      -2.4143      2.00000
    186      -2.3393      2.00000
    187      -2.3385      2.00000
    188      -2.3365      2.00000
    189      -2.3362      2.00000
    190      -2.3139      2.00000
    191      -2.3130      2.00000
    192      -2.3118      2.00000
    193      -2.3116      2.00000
    194      -2.1693      2.00000
    195      -2.1679      2.00000
    196      -2.1663      2.00000
    197      -2.1659      2.00000
    198      -2.1450      2.00000
    199      -2.1438      2.00000
    200      -2.1418      2.00000
    201      -2.1400      2.00000
    202      -2.1353      2.00000
    203      -2.1344      2.00000
    204      -2.1323      2.00000
    205      -2.1316      2.00000
    206      -2.0875      2.00000
    207      -2.0348      2.00000
    208      -2.0338      2.00000
    209      -1.9502      2.00000
    210      -1.9203      2.00000
    211      -1.9202      2.00000
    212      -1.8786      2.00000
    213      -1.8783      2.00000
    214      -1.8775      2.00000
    215      -1.8770      2.00000
    216      -1.7200      2.00000
    217      -1.7197      2.00000
    218      -1.7184      2.00000
    219      -1.7180      2.00000
    220      -1.6553      2.00000
    221      -1.6543      2.00000
    222      -1.6238      2.00000
    223      -1.6235      2.00000
    224      -1.6232      2.00000
    225      -1.6226      2.00000
    226      -1.6099      2.00000
    227      -1.6092      2.00000
    228      -1.5218      2.00000
    229      -1.5106      2.00000
    230      -1.5102      2.00000
    231      -1.5101      2.00000
    232      -1.5097      2.00000
    233      -1.3027      2.00000
    234      -1.3012      2.00000
    235      -1.2825      2.00000
    236      -1.1980      2.00000
    237      -1.1977      2.00000
    238      -1.1971      2.00000
    239      -1.1970      2.00000
    240      -1.1264      2.00000
    241      -1.1256      2.00000
    242      -1.0217      2.00000
    243      -1.0208      2.00000
    244      -1.0124      2.00000
    245      -1.0117      2.00000
    246      -0.9789      2.00000
    247      -0.9784      2.00000
    248      -0.9647      2.00000
    249      -0.9637      2.00000
    250      -0.9633      2.00000
    251      -0.9627      2.00000
    252      -0.9303      2.00000
    253      -0.6301      2.00000
    254      -0.6293      2.00000
    255      -0.5697      2.00000
    256      -0.5694      2.00000
    257      -0.5693      2.00000
    258      -0.5691      2.00000
    259      -0.5196      2.00000
    260      -0.5193      2.00000
    261      -0.5185      2.00000
    262      -0.5183      2.00000
    263      -0.5014      2.00000
    264      -0.5008      2.00000
    265      -0.5006      2.00000
    266      -0.5004      2.00000
    267      -0.3768      2.00000
    268      -0.3760      2.00000
    269      -0.2526      2.00000
    270      -0.2518      2.00000
    271      -0.2516      2.00000
    272      -0.2513      2.00000
    273      -0.1551      2.00000
    274      -0.1543      2.00000
    275      -0.0909      2.00000
    276      -0.0895      2.00000
    277      -0.0610      2.00000
    278      -0.0608      2.00000
    279       0.0266      2.00000
    280       0.0273      2.00000
    281       0.0280      2.00000
    282       0.0296      2.00000
    283       0.1075      2.00000
    284       0.1083      2.00000
    285       0.1088      2.00000
    286       0.1091      2.00000
    287       0.4328      2.00000
    288       0.4341      2.00000
    289       0.4343      2.00000
    290       0.4356      2.00000
    291       0.6064      2.00000
    292       0.6069      2.00000
    293       0.6071      2.00000
    294       0.6073      2.00000
    295       0.6540      2.00000
    296       0.6555      2.00000
    297       1.4713      2.00000
    298       2.1049      1.97544
    299       2.5048     -0.07083
    300       2.5060     -0.07088
    301       2.7697     -0.00200
    302       2.7702     -0.00198
    303       3.0206     -0.00000
    304       3.0224     -0.00000
    305       3.3204     -0.00000
    306       3.3212     -0.00000
    307       3.3277     -0.00000
    308       3.3280     -0.00000
    309       3.3285     -0.00000
    310       3.3287     -0.00000
    311       3.4277     -0.00000
    312       3.4278     -0.00000
    313       3.4281     -0.00000
    314       3.4283     -0.00000
    315       3.6501     -0.00000
    316       3.6504     -0.00000
    317       3.6705     -0.00000
    318       3.6714     -0.00000
    319       3.6718     -0.00000
    320       3.6728     -0.00000
    321       3.7022     -0.00000
    322       3.7030     -0.00000
    323       3.7040     -0.00000
    324       3.7058     -0.00000
    325       3.7840     -0.00000
    326       3.7842     -0.00000
    327       3.7862     -0.00000
    328       3.7868     -0.00000
    329       4.0728     -0.00000
    330       4.0736     -0.00000
    331       4.0744     -0.00000
    332       4.0747     -0.00000
    333       4.1180     -0.00000
    334       4.1206     -0.00000
    335       4.2154     -0.00000
    336       4.2164     -0.00000
    337       4.2291     -0.00000
    338       4.2294     -0.00000
    339       4.4036     -0.00000
    340       4.4052     -0.00000
    341       4.4061     -0.00000
    342       4.4075     -0.00000
    343       4.5009     -0.00000
    344       4.5015     -0.00000
    345       4.5021     -0.00000
    346       4.5028     -0.00000
    347       4.5046     -0.00000
    348       4.5054     -0.00000
    349       4.5545     -0.00000
    350       4.5553     -0.00000
    351       4.5556     -0.00000
    352       4.5572     -0.00000
    353       4.5976     -0.00000
    354       4.5991     -0.00000
    355       4.8334     -0.00000
    356       4.8345     -0.00000
    357       4.8349     -0.00000
    358       4.8354     -0.00000
    359       4.9624     -0.00000
    360       4.9625     -0.00000
    361       5.0032     -0.00000
    362       5.0033     -0.00000
    363       5.0038     -0.00000
    364       5.0040     -0.00000
    365       5.0082     -0.00000
    366       5.0094     -0.00000
    367       5.1366     -0.00000
    368       5.1370     -0.00000
    369       5.1379     -0.00000
    370       5.1382     -0.00000
    371       5.1571     -0.00000
    372       5.1589     -0.00000
    373       5.3234     -0.00000
    374       5.3243     -0.00000
    375       5.3682     -0.00000
    376       5.3690     -0.00000
    377       5.3694     -0.00000
    378       5.3699     -0.00000
    379       5.4235     -0.00000
    380       5.4245     -0.00000
    381       5.4254     -0.00000
    382       5.4263     -0.00000
    383       5.6584     -0.00000
    384       5.6589     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.861  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.933   0.000   0.000
  0.000   0.000   0.000   4.255   0.000   0.000   7.933   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.933   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.933   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23731.35008-33653.88560 23897.28151    42.49480   -47.27863    95.84385
  Hartree 30569.60286-24494.12441 29692.35397    28.63375   -45.21832    70.16795
  E(xc)   -2173.65286 -2177.02224 -2170.83897     0.05403     0.02026     0.05836
  Local  -61722.07198 50640.98064-60930.60679   -69.17940    93.18069  -164.37020
  n-local  2966.50245  2971.60008  2980.92995     0.30216     0.12022     0.49102
  augment  -398.43690  -385.41667  -397.50678    -0.06725    -0.02597    -0.06020
  Kinetic  6758.67521  6813.76132  6615.26458    -1.89796    -0.83461    -2.18954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.6801447    -21.7558759    -50.7715244      0.3401215     -0.0363622     -0.0587672
  in kB       -2.5195212     -9.6501751    -22.5205412      0.1508665     -0.0161291     -0.0260671
  external PRESSURE =     -11.5634125 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.580E-02 0.277E+02 0.172E+01   0.608E-02 -.276E+02 -.175E+01   0.184E-02 -.499E-01 0.630E-01   -.809E-05 -.690E-03 -.393E-04
   -.114E-01 -.160E+02 0.176E+01   0.105E-01 0.159E+02 -.173E+01   0.131E-02 0.576E-01 -.651E-01   -.123E-04 0.971E-03 0.113E-03
   -.162E-02 0.276E+02 0.160E+01   0.822E-03 -.276E+02 -.156E+01   0.210E-02 -.534E-01 -.720E-01   -.530E-05 -.612E-03 0.869E-04
   -.666E-02 -.164E+02 0.877E+00   0.623E-02 0.163E+02 -.910E+00   0.114E-02 0.601E-01 0.660E-01   -.451E-05 0.928E-03 -.305E-04
   0.133E+01 -.148E+03 -.358E+02   -.133E+01 0.147E+03 0.371E+02   0.482E-02 0.138E+01 -.131E+01   0.134E-03 0.298E-02 0.462E-03
   0.243E+01 0.163E+03 0.589E+02   -.240E+01 -.162E+03 -.603E+02   -.239E-01 -.134E+01 0.136E+01   -.239E-04 -.271E-02 0.511E-03
   0.204E+01 -.142E+03 0.654E+02   -.203E+01 0.140E+03 -.667E+02   -.804E-02 0.138E+01 0.130E+01   -.275E-03 0.309E-02 0.409E-03
   0.250E+01 0.167E+03 -.473E+02   -.252E+01 -.166E+03 0.486E+02   0.154E-01 -.138E+01 -.133E+01   -.364E-03 -.243E-02 0.145E-03
   0.110E+00 0.109E+03 0.659E+01   -.915E-01 -.109E+03 -.709E+01   -.152E-01 0.281E+00 0.497E+00   -.175E-04 -.272E-02 -.166E-03
   0.129E+00 -.100E+03 0.398E+01   -.101E+00 0.101E+03 -.345E+01   -.256E-01 -.312E+00 -.522E+00   -.485E-05 0.300E-02 0.388E-03
   0.166E+00 0.107E+03 0.185E+01   -.148E+00 -.107E+03 -.133E+01   -.220E-01 0.326E+00 -.519E+00   -.416E-04 -.300E-02 0.172E-03
   0.180E+00 -.103E+03 0.509E+01   -.162E+00 0.103E+03 -.562E+01   -.182E-01 -.306E+00 0.525E+00   -.195E-03 0.292E-02 0.861E-04
   -.528E-01 -.586E+02 0.353E+01   0.423E-01 0.585E+02 -.349E+01   0.869E-02 0.757E-01 -.215E-02   0.581E-05 0.256E-02 0.228E-05
   0.400E-01 0.715E+02 0.211E+01   -.420E-01 -.714E+02 -.216E+01   0.695E-02 -.718E-01 0.694E-02   0.257E-05 -.221E-02 0.172E-03
   -.699E-02 -.570E+02 0.351E+01   0.127E-02 0.569E+02 -.354E+01   0.522E-02 0.577E-01 -.123E-01   -.490E-05 0.252E-02 0.933E-04
   0.231E-01 0.721E+02 0.987E+00   -.359E-01 -.720E+02 -.948E+00   0.156E-01 -.664E-01 -.193E-02   -.276E-04 -.197E-02 0.135E-03
   -.100E-01 0.276E+02 -.824E+00   0.926E-02 -.276E+02 0.794E+00   0.309E-02 -.589E-01 0.634E-01   0.110E-04 -.632E-03 -.603E-04
   -.125E-01 -.140E+02 0.199E+00   0.136E-01 0.140E+02 -.168E+00   0.367E-03 0.599E-01 -.606E-01   -.576E-05 0.106E-02 0.137E-03
   -.116E-01 0.277E+02 -.144E+01   0.102E-01 -.277E+02 0.147E+01   0.257E-02 -.626E-01 -.628E-01   -.531E-05 -.607E-03 0.370E-04
   -.533E-02 -.143E+02 0.118E+01   0.463E-02 0.143E+02 -.121E+01   0.964E-03 0.606E-01 0.711E-01   -.181E-05 0.103E-02 0.485E-04
   0.285E+00 -.131E+03 -.577E+02   -.293E+00 0.129E+03 0.590E+02   0.549E-02 0.137E+01 -.132E+01   -.146E-03 0.323E-02 -.305E-03
   0.199E+01 0.149E+03 0.517E+02   -.198E+01 -.148E+03 -.530E+02   -.830E-02 -.138E+01 0.133E+01   -.884E-04 -.334E-02 0.376E-03
   0.154E+01 -.140E+03 0.386E+02   -.154E+01 0.138E+03 -.399E+02   -.902E-02 0.138E+01 0.132E+01   -.905E-04 0.333E-02 -.262E-03
   0.211E+01 0.152E+03 -.467E+02   -.209E+01 -.151E+03 0.480E+02   -.111E-01 -.140E+01 -.132E+01   -.286E-03 -.316E-02 0.116E-03
   0.166E+00 0.105E+03 -.278E-01   -.139E+00 -.105E+03 -.490E+00   -.243E-01 0.293E+00 0.510E+00   0.529E-05 -.298E-02 -.339E-03
   -.120E+00 -.888E+02 -.123E+01   0.148E+00 0.891E+02 0.177E+01   -.309E-01 -.303E+00 -.533E+00   -.141E-03 0.375E-02 0.306E-03
   0.125E+00 0.106E+03 -.585E+01   -.105E+00 -.107E+03 0.637E+01   -.197E-01 0.324E+00 -.505E+00   -.481E-04 -.273E-02 -.246E-03
   0.138E+00 -.908E+02 0.632E+01   -.112E+00 0.910E+02 -.686E+01   -.300E-01 -.310E+00 0.541E+00   0.313E-04 0.361E-02 0.202E-03
   -.760E-01 -.552E+02 -.171E+01   0.634E-01 0.551E+02 0.174E+01   0.988E-02 0.647E-01 0.647E-02   -.388E-04 0.261E-02 -.257E-04
   -.232E-01 0.690E+02 0.194E+00   0.746E-02 -.689E+02 -.235E+00   0.166E-01 -.645E-01 0.511E-02   0.161E-04 -.221E-02 0.142E-03
   -.737E-02 -.564E+02 -.287E+01   0.399E-02 0.563E+02 0.285E+01   0.502E-02 0.565E-01 -.108E-01   -.119E-04 0.244E-02 -.177E-03
   0.685E-01 0.693E+02 0.117E+01   -.629E-01 -.692E+02 -.113E+01   0.223E-02 -.743E-01 -.849E-02   -.531E-04 -.210E-02 0.120E-03
   -.666E-02 0.279E+02 -.984E+00   0.427E-02 -.278E+02 0.949E+00   0.351E-02 -.568E-01 0.757E-01   -.726E-05 -.615E-03 -.114E-03
   -.957E-02 -.157E+02 -.188E+01   0.867E-02 0.157E+02 0.192E+01   0.164E-02 0.608E-01 -.715E-01   -.592E-05 0.974E-03 -.458E-04
   -.316E-02 0.279E+02 -.669E-01   0.344E-02 -.278E+02 0.101E+00   0.227E-02 -.504E-01 -.732E-01   -.401E-06 -.621E-03 0.179E-04
   -.967E-02 -.151E+02 -.214E+01   0.908E-02 0.151E+02 0.210E+01   0.131E-02 0.588E-01 0.721E-01   0.231E-05 0.995E-03 -.158E-03
   0.203E+01 -.160E+03 -.606E+02   -.202E+01 0.158E+03 0.619E+02   -.116E-01 0.140E+01 -.130E+01   -.653E-04 0.255E-02 -.329E-03
   0.222E+01 0.163E+03 0.435E+02   -.221E+01 -.162E+03 -.448E+02   -.773E-02 -.137E+01 0.131E+01   -.715E-04 -.258E-02 -.412E-03
   0.233E+01 -.162E+03 0.505E+02   -.232E+01 0.161E+03 -.518E+02   -.237E-02 0.139E+01 0.132E+01   -.124E-03 0.281E-02 -.281E-03
   0.243E+01 0.159E+03 -.603E+02   -.241E+01 -.158E+03 0.616E+02   -.277E-01 -.139E+01 -.133E+01   -.148E-03 -.304E-02 -.406E-03
   0.226E+00 0.112E+03 -.317E+00   -.195E+00 -.112E+03 -.216E+00   -.267E-01 0.311E+00 0.534E+00   0.310E-04 -.266E-02 -.184E-03
   0.528E-01 -.992E+02 -.872E+01   -.330E-01 0.995E+02 0.927E+01   -.202E-01 -.312E+00 -.552E+00   -.485E-04 0.333E-02 -.127E-03
   0.197E+00 0.113E+03 -.220E+01   -.178E+00 -.113E+03 0.273E+01   -.221E-01 0.308E+00 -.520E+00   -.340E-04 -.277E-02 0.145E-04
   0.623E-01 -.959E+02 -.541E+01   -.400E-01 0.962E+02 0.487E+01   -.317E-01 -.307E+00 0.536E+00   0.850E-05 0.347E-02 -.255E-03
   -.955E-02 -.608E+02 -.230E+01   0.511E-02 0.608E+02 0.232E+01   0.436E-02 0.453E-01 0.239E-01   -.167E-04 0.237E-02 -.123E-03
   0.562E-02 0.715E+02 -.195E+01   -.145E-01 -.714E+02 0.192E+01   0.950E-02 -.668E-01 -.469E-02   0.427E-04 -.203E-02 -.150E-04
   -.267E-01 -.615E+02 -.193E+00   0.160E-01 0.614E+02 0.157E+00   0.947E-02 0.689E-01 -.147E-01   -.978E-04 0.233E-02 -.550E-04
   0.472E-03 0.708E+02 -.244E+01   -.736E-02 -.707E+02 0.249E+01   0.101E-01 -.100E+00 -.351E-02   -.334E-04 -.196E-02 -.124E-03
   0.912E-02 0.277E+02 0.172E+01   -.102E-01 -.276E+02 -.175E+01   0.259E-02 -.489E-01 0.629E-01   0.699E-05 -.649E-03 -.526E-04
   0.103E-01 -.160E+02 0.176E+01   -.112E-01 0.159E+02 -.173E+01   0.116E-02 0.581E-01 -.642E-01   0.124E-05 0.955E-03 0.125E-03
   0.378E-02 0.276E+02 0.159E+01   -.467E-02 -.275E+02 -.156E+01   0.251E-02 -.520E-01 -.698E-01   0.586E-05 -.642E-03 0.880E-04
   0.685E-02 -.164E+02 0.880E+00   -.650E-02 0.163E+02 -.912E+00   0.736E-03 0.584E-01 0.651E-01   -.580E-05 0.923E-03 -.467E-04
   0.351E+01 -.149E+03 -.361E+02   -.352E+01 0.148E+03 0.375E+02   0.614E-03 0.141E+01 -.132E+01   -.133E-05 0.286E-02 0.750E-03
   0.307E+01 0.164E+03 0.592E+02   -.304E+01 -.163E+03 -.606E+02   -.329E-01 -.139E+01 0.135E+01   0.133E-03 -.266E-02 0.471E-03
   0.312E+01 -.139E+03 0.661E+02   -.309E+01 0.137E+03 -.674E+02   -.243E-01 0.139E+01 0.136E+01   -.142E-03 0.283E-02 0.296E-03
   0.270E+01 0.167E+03 -.473E+02   -.269E+01 -.166E+03 0.486E+02   -.473E-02 -.138E+01 -.134E+01   0.103E-03 -.261E-02 0.138E-03
   0.291E+00 0.109E+03 0.660E+01   -.278E+00 -.109E+03 -.711E+01   -.161E-01 0.306E+00 0.509E+00   0.310E-04 -.290E-02 -.229E-04
   0.438E+00 -.100E+03 0.395E+01   -.411E+00 0.101E+03 -.342E+01   -.312E-01 -.323E+00 -.528E+00   -.807E-04 0.295E-02 0.472E-03
   0.248E+00 0.106E+03 0.182E+01   -.224E+00 -.107E+03 -.130E+01   -.151E-01 0.316E+00 -.526E+00   0.789E-05 -.286E-02 0.163E-03
   0.344E+00 -.103E+03 0.513E+01   -.318E+00 0.103E+03 -.567E+01   -.275E-01 -.305E+00 0.535E+00   0.464E-04 0.291E-02 -.511E-04
   0.530E-01 -.586E+02 0.355E+01   -.615E-01 0.585E+02 -.351E+01   0.716E-02 0.818E-01 -.819E-02   -.623E-04 0.251E-02 0.460E-04
   0.113E+00 0.715E+02 0.211E+01   -.109E+00 -.714E+02 -.216E+01   0.377E-02 -.649E-01 0.866E-02   -.454E-05 -.201E-02 0.868E-04
   0.325E-01 -.569E+02 0.349E+01   -.391E-01 0.568E+02 -.353E+01   0.590E-02 0.657E-01 -.147E-02   -.420E-04 0.250E-02 0.156E-03
   0.159E-01 0.721E+02 0.100E+01   -.327E-01 -.720E+02 -.956E+00   0.166E-01 -.543E-01 -.108E-02   0.296E-04 -.202E-02 0.339E-05
   0.114E-01 0.276E+02 -.826E+00   -.109E-01 -.276E+02 0.796E+00   0.182E-02 -.608E-01 0.644E-01   -.110E-04 -.610E-03 -.536E-04
   0.142E-01 -.140E+02 0.197E+00   -.146E-01 0.140E+02 -.166E+00   0.124E-02 0.556E-01 -.618E-01   -.390E-05 0.108E-02 0.146E-03
   0.958E-02 0.277E+02 -.144E+01   -.120E-01 -.277E+02 0.147E+01   0.367E-02 -.584E-01 -.639E-01   0.378E-05 -.569E-03 0.203E-04
   0.404E-02 -.143E+02 0.118E+01   -.556E-02 0.142E+02 -.121E+01   0.165E-02 0.635E-01 0.682E-01   -.676E-05 0.104E-02 0.502E-04
   0.479E+01 -.134E+03 -.580E+02   -.478E+01 0.132E+03 0.593E+02   -.915E-02 0.140E+01 -.132E+01   0.573E-04 0.329E-02 -.342E-03
   0.321E+01 0.150E+03 0.515E+02   -.320E+01 -.149E+03 -.528E+02   -.970E-02 -.138E+01 0.134E+01   0.221E-03 -.300E-02 0.890E-04
   0.372E+01 -.136E+03 0.375E+02   -.370E+01 0.134E+03 -.388E+02   -.192E-01 0.139E+01 0.136E+01   -.340E-05 0.349E-02 -.265E-03
   0.294E+01 0.151E+03 -.469E+02   -.292E+01 -.150E+03 0.482E+02   -.228E-01 -.139E+01 -.132E+01   -.468E-04 -.307E-02 0.404E-03
   0.425E+00 0.105E+03 0.247E-01   -.397E+00 -.105E+03 -.534E+00   -.300E-01 0.292E+00 0.505E+00   0.130E-05 -.290E-02 -.272E-03
   0.632E+00 -.891E+02 -.129E+01   -.614E+00 0.894E+02 0.183E+01   -.281E-01 -.317E+00 -.544E+00   -.298E-04 0.363E-02 0.223E-03
   0.446E+00 0.106E+03 -.586E+01   -.416E+00 -.107E+03 0.638E+01   -.316E-01 0.329E+00 -.512E+00   0.381E-04 -.291E-02 -.201E-03
   0.378E+00 -.901E+02 0.653E+01   -.357E+00 0.904E+02 -.706E+01   -.203E-01 -.296E+00 0.523E+00   -.111E-03 0.357E-02 0.291E-03
   0.906E-01 -.552E+02 -.173E+01   -.979E-01 0.552E+02 0.176E+01   0.817E-02 0.529E-01 0.120E-01   -.343E-04 0.263E-02 -.949E-04
   0.483E-01 0.691E+02 0.123E+00   -.628E-01 -.690E+02 -.175E+00   0.154E-01 -.778E-01 0.192E-01   -.143E-04 -.215E-02 0.170E-03
   0.596E-01 -.562E+02 -.291E+01   -.665E-01 0.562E+02 0.288E+01   0.632E-02 0.590E-01 -.401E-02   -.133E-04 0.250E-02 -.118E-03
   0.836E-01 0.692E+02 0.116E+01   -.856E-01 -.691E+02 -.112E+01   0.605E-02 -.594E-01 -.282E-02   0.570E-04 -.212E-02 0.249E-04
   0.463E-02 0.279E+02 -.979E+00   -.684E-02 -.279E+02 0.947E+00   0.316E-02 -.570E-01 0.745E-01   0.762E-05 -.620E-03 -.118E-03
   0.972E-02 -.157E+02 -.188E+01   -.100E-01 0.157E+02 0.191E+01   0.862E-03 0.610E-01 -.703E-01   -.247E-05 0.989E-03 -.488E-04
   0.570E-02 0.279E+02 -.666E-01   -.523E-02 -.278E+02 0.986E-01   0.240E-02 -.508E-01 -.728E-01   0.629E-06 -.652E-03 0.431E-04
   0.114E-01 -.151E+02 -.214E+01   -.110E-01 0.150E+02 0.211E+01   0.805E-03 0.595E-01 0.721E-01   -.642E-05 0.102E-02 -.155E-03
   0.296E+01 -.160E+03 -.601E+02   -.296E+01 0.159E+03 0.614E+02   -.967E-02 0.138E+01 -.132E+01   -.349E-04 0.266E-02 -.352E-03
   0.292E+01 0.163E+03 0.434E+02   -.291E+01 -.162E+03 -.447E+02   -.195E-02 -.137E+01 0.134E+01   -.660E-04 -.274E-02 -.164E-03
   0.266E+01 -.162E+03 0.505E+02   -.267E+01 0.161E+03 -.518E+02   0.633E-02 0.140E+01 0.133E+01   -.883E-05 0.280E-02 -.283E-03
   0.302E+01 0.158E+03 -.606E+02   -.301E+01 -.157E+03 0.619E+02   -.109E-01 -.141E+01 -.135E+01   0.110E-03 -.320E-02 -.585E-03
   0.318E+00 0.112E+03 -.250E+00   -.298E+00 -.112E+03 -.271E+00   -.225E-01 0.304E+00 0.522E+00   0.102E-04 -.257E-02 -.132E-03
   0.374E+00 -.996E+02 -.870E+01   -.356E+00 0.999E+02 0.924E+01   -.190E-01 -.304E+00 -.539E+00   -.585E-04 0.316E-02 -.257E-03
   0.287E+00 0.113E+03 -.225E+01   -.266E+00 -.113E+03 0.277E+01   -.201E-01 0.303E+00 -.531E+00   -.193E-04 -.264E-02 0.142E-03
   0.433E+00 -.954E+02 -.556E+01   -.410E+00 0.957E+02 0.502E+01   -.301E-01 -.302E+00 0.536E+00   -.801E-04 0.343E-02 -.351E-03
   0.607E-01 -.609E+02 -.226E+01   -.640E-01 0.608E+02 0.229E+01   0.423E-02 0.510E-01 0.170E-01   0.162E-05 0.236E-02 -.232E-03
   0.698E-01 0.715E+02 -.197E+01   -.727E-01 -.714E+02 0.193E+01   0.757E-02 -.685E-01 0.149E-02   -.251E-04 -.202E-02 0.403E-04
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 -----------------------------------------------------------------------------------------------
   0.465E+03 -.506E+00 -.162E+01   -.313E-12 -.426E-12 -.455E-12   -.465E+03 0.631E+00 0.174E+01   -.881E-02 0.681E-02 -.120E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002175     -0.002303      0.032402
      0.00000     12.39458      3.05075         0.000539      0.014098     -0.033340
      1.93346     10.46111      5.78509         0.001362     -0.013213     -0.036736
      1.93346     12.39458      1.68358         0.000764      0.016854      0.032651
      0.03035     18.24521      4.40633        -0.000565      0.000306     -0.002767
      0.03593      4.60604      3.05912        -0.000060      0.005101      0.008279
      1.96371     18.24395      5.79374        -0.006560      0.001561      0.006270
      1.96948      4.60765      1.67283        -0.002878     -0.006420     -0.010913
      0.00892      6.58726      4.40521         0.002971     -0.011220     -0.010519
      0.00027     16.26643      3.06203         0.001761      0.001823      0.006982
      1.94404      6.58773      5.79591        -0.003171      0.003600      0.006431
      1.93404     16.26763      1.67066        -0.000055     -0.005738     -0.009702
      0.00000     14.32804      4.41792        -0.001765     -0.015593      0.034888
      0.00000      8.52765      3.05075         0.005012      0.021909     -0.039178
      1.93346     14.32804      5.78509        -0.000441     -0.024126     -0.043186
      1.93346      8.52765      1.68358         0.002899      0.023018      0.037202
      0.00000     10.46111      9.88659         0.002405     -0.014768      0.032467
      0.00000     12.39458      8.51942         0.001545      0.013616     -0.030596
      1.93346     10.46111     11.25376         0.001140     -0.015592     -0.029617
      1.93346     12.39458      7.15225         0.000325      0.016190      0.032947
      0.02866     18.24386      9.87728        -0.003012     -0.006886     -0.003937
      0.03859      4.60786      8.52745         0.000642      0.005747      0.005336
      1.96263     18.24330     11.26312        -0.004368     -0.001042      0.011697
      1.97099      4.60855      7.13937         0.001046     -0.001947     -0.007285
      0.00405      6.58691      9.87241         0.002621     -0.005228     -0.008459
      0.00129     16.26629      8.53156        -0.003016      0.008086      0.001619
      1.93780      6.58682     11.26451        -0.000367     -0.003757      0.012201
      1.93551     16.26693      7.14018        -0.003517     -0.008334     -0.003190
      0.00000     14.32804      9.88659        -0.002730     -0.027155      0.041822
      0.00000      8.52765      8.51942         0.000917      0.017412     -0.036676
      1.93346     14.32804     11.25376         0.001699     -0.027956     -0.037126
      1.93346      8.52765      7.15225         0.007849      0.023746      0.033423
      0.00000     10.46111     15.35526         0.001187     -0.013096      0.039674
      0.00000     12.39458     13.98809         0.000790      0.017993     -0.034576
      1.93346     10.46111      0.31642         0.002627     -0.005270     -0.039898
      1.93346     12.39458     12.62092         0.000797      0.011894      0.038955
      0.02821     18.24439     15.34351        -0.001589      0.001449     -0.010655
      0.03607      4.61099     13.99804         0.002475     -0.000680      0.007021
      1.96153     18.24595      0.32489         0.002598      0.001481      0.016848
      1.96982      4.60777     12.61027        -0.000819      0.003190     -0.009893
      0.00442      6.58859     15.34432         0.004187     -0.004628     -0.001272
      0.00295     16.26598     14.00107        -0.000283     -0.002863     -0.002288
      1.93931      6.58756      0.32895        -0.002350     -0.001662      0.006185
      1.93741     16.26595     12.60942        -0.009375      0.002902     -0.006231
      0.00000     14.32804     15.35526        -0.000033     -0.033727      0.052666
      0.00000      8.52765     13.98809         0.000775      0.024571     -0.036975
      1.93346     14.32804      0.31642        -0.001322     -0.014762     -0.050639
      1.93346      8.52765     12.62092         0.003214      0.004377      0.042119
      3.86693     10.46111      4.41792         0.001553     -0.002985      0.033590
      3.86693     12.39458      3.05075         0.000338      0.014568     -0.034366
      5.80039     10.46111      5.78509         0.001702     -0.013270     -0.038344
      5.80039     12.39458      1.68358         0.001143      0.016782      0.033272
      3.89651     18.24675      4.40521        -0.002798      0.001035     -0.004702
      3.90276      4.60502      3.06124        -0.002048      0.007113      0.003073
      5.83026     18.24715      5.79169         0.000540      0.001446      0.018889
      5.83516      4.60573      1.67398         0.001557      0.007885     -0.009382
      3.87766      6.58644      4.40338        -0.003770      0.001967     -0.001764
      3.86806     16.26735      3.06254        -0.003922     -0.005225      0.001135
      5.80897      6.58730      5.79821         0.008625      0.000626     -0.001073
      5.80103     16.26710      1.66984        -0.001763     -0.002932     -0.002145
      3.86693     14.32804      4.41792        -0.001282     -0.012362      0.034247
      3.86693      8.52765      3.05075         0.008009      0.025583     -0.041201
      5.80039     14.32804      5.78509        -0.000700     -0.020038     -0.045243
      5.80039      8.52765      1.68358        -0.000090      0.029565      0.042604
      3.86693     10.46111      9.88659         0.002388     -0.016525      0.033693
      3.86693     12.39458      8.51942         0.000849      0.013303     -0.030392
      5.80039     10.46111     11.25376         0.001336     -0.015849     -0.030142
      5.80039     12.39458      7.15225         0.000199      0.017252      0.035446
      3.89555     18.24295      9.87632        -0.002678     -0.002527     -0.009057
      3.90527      4.60430      8.52641        -0.005721      0.008127      0.003840
      5.82887     18.24373     11.26233        -0.006187     -0.003462      0.013114
      5.83932      4.60685      7.14033        -0.002577      0.009325     -0.010002
      3.87125      6.58473      9.87106        -0.001349      0.000411     -0.005354
      3.86970     16.26578      8.53171        -0.009599      0.001489      0.000739
      5.80439      6.58733     11.26464        -0.001424     -0.002468      0.009120
      5.80192     16.26885      7.13813         0.000590     -0.009837     -0.000725
      3.86693     14.32804      9.88659         0.000889     -0.032003      0.042098
      3.86693      8.52765      8.51942         0.000916      0.011268     -0.033755
      5.80039     14.32804     11.25376        -0.000582     -0.029225     -0.039182
      5.80039      8.52765      7.15225         0.004160      0.029193      0.038579
      3.86693     10.46111     15.35526         0.001027     -0.014024      0.041292
      3.86693     12.39458     13.98809         0.000653      0.018476     -0.036087
      5.80039     10.46111      0.31642         0.002936     -0.006246     -0.041424
      5.80039     12.39458     12.62092         0.001309      0.012888      0.040275
      3.89611     18.24593     15.34596        -0.002903      0.001554     -0.015748
      3.90379      4.61004     13.99478         0.002731     -0.000946      0.012859
      5.82996     18.24579      0.32589        -0.001534      0.000165      0.016619
      5.83823      4.60866     12.60943        -0.000969      0.004958     -0.010755
      3.87341      6.58720     15.34282        -0.001814      0.000571     -0.000810
      3.87046     16.26724     14.00196        -0.000931     -0.004063     -0.001320
      5.80508      6.58661      0.33203         0.000542      0.000078     -0.006212
      5.80358     16.26653     12.60841        -0.007369      0.002354      0.003169
      3.86693     14.32804     15.35526         0.001043     -0.029520      0.052354
      3.86693      8.52765     13.98809         0.004703      0.022260     -0.037875
      5.80039     14.32804      0.31642        -0.002254     -0.021115     -0.054579
      5.80039      8.52765     12.62092         0.000725      0.010234      0.043044
      7.51711     24.89492      8.56843        -0.002163      0.010500     -0.007677
      0.11848      3.29806      4.13129        -0.008461      0.009769      0.017860
      2.05228      3.30510      0.59401        -0.000016      0.000964     -0.004351
      0.12063      3.30523      9.60602        -0.001708      0.002810      0.002018
      2.04832      3.30692      6.05903         0.008654      0.000501     -0.002719
      0.11629      3.30903     15.07767         0.000353     -0.001113     -0.001088
      2.05204      3.30281     11.53467         0.003225      0.003017     -0.003248
      3.98514      3.30227      4.13997        -0.001696      0.006375     -0.002562
      5.91620      3.30551      0.59256        -0.009358      0.001011     -0.006479
      3.98568      3.30054      9.60385        -0.000901      0.004356      0.008025
      5.92051      3.30909      6.05613        -0.005905     -0.002719      0.000124
      3.98601      3.30551     15.07180         0.003457      0.004840      0.000534
      5.92217      3.30542     11.53135        -0.007435      0.001487     -0.002938
      0.10874     19.54866      3.32892        -0.001985     -0.001826     -0.009973
      2.04365     19.54608      6.87240         0.003601      0.009959      0.005886
      0.10724     19.55093      8.80360        -0.009970      0.002212     -0.014815
      2.04369     19.54708     12.34038         0.001437     -0.002237     -0.001519
      0.10579     19.54340     14.26060         0.004958      0.003892     -0.000545
      2.03908     19.54843      1.40398         0.007264     -0.003682     -0.002293
      3.97324     19.54938      3.32625         0.009496     -0.004898      0.006570
      5.90963     19.55085      6.87043        -0.000179      0.000805      0.003621
      3.97754     19.54609      8.79795         0.008042     -0.005815      0.004270
      5.90822     19.55058     12.33710         0.000933     -0.000914      0.001404
      3.97530     19.54763     14.26606         0.003467     -0.002904     -0.002710
      5.90948     19.54665      1.40710         0.000812     -0.001632     -0.004449
      7.09570      3.22181      4.78461         0.010495      0.007019     -0.008495
      1.29554      3.22903     -0.05878        -0.001979      0.005306      0.004277
      7.09807      3.23235     10.25953        -0.001758     -0.001085     -0.001250
      1.29300      3.23246      5.40450        -0.006464      0.000041      0.002932
      7.09312      3.23462     15.73056         0.001759     -0.001518     -0.003688
      1.29662      3.22848     10.88063        -0.003340     -0.000716     -0.000292
      3.22755      3.22600      4.79187        -0.002165      0.002112     -0.000630
      5.15951      3.23332     -0.06133         0.008475     -0.004641      0.006036
      3.22851      3.22465     10.25567         0.005489      0.003059     -0.002799
      5.16191      3.23536      5.40453         0.001706     -0.002702      0.002982
      3.22916      3.22947     15.72360        -0.008726     -0.001045      0.006343
      5.16388      3.22616     10.88115         0.003709      0.005158      0.001465
      7.08494     19.62253      2.67632         0.004661     -0.002108      0.006363
      1.28603     19.62630      7.52239        -0.003816     -0.001525      0.000320
      7.08486     19.62438      8.15020         0.009823     -0.003881      0.002942
      1.28449     19.62471     12.98973        -0.000844     -0.005157      0.002371
      7.08252     19.61534     13.60758        -0.001069      0.004339      0.002130
      1.28224     19.62186      2.05711        -0.001953     -0.000334     -0.002547
      3.21480     19.62486      2.67541        -0.000691     -0.004036     -0.002842
      5.15216     19.62090      7.52298        -0.002618      0.002975      0.002479
      3.21922     19.62303      8.14770        -0.005239      0.001801     -0.006289
      5.15083     19.62631     12.98889        -0.001109     -0.002366      0.000456
      3.21690     19.62142     13.61508         0.000816      0.000264     -0.004452
      5.15070     19.62223      2.05798         0.000548     -0.003228     -0.005369
      6.97599     26.96864     10.40311         0.000035      0.003725     -0.003061
      5.39263     26.27551     10.85685         0.010445     -0.005159     -0.002536
      6.80423     26.05830     11.92689        -0.006252      0.005188     -0.014481
      6.63837     23.60108     11.84105        -0.004963     -0.006449     -0.014380
      5.22009     23.63994     10.75850         0.014506      0.001796     -0.000365
      6.70605     22.78195     10.25848        -0.001633      0.000554     -0.000142
      6.60433     27.12462      7.10493        -0.001818      0.007604     -0.000490
      6.12326     26.35945      5.56792        -0.003704      0.003312     -0.002692
      4.95596     26.46250      6.91303        -0.010043     -0.000762      0.004963
      4.77250     23.83860      6.79918        -0.002646      0.003298      0.005062
      5.94988     23.89604      5.46034        -0.002791     -0.002730      0.004290
      6.31133     22.93931      6.91997        -0.000051     -0.004269      0.000574
      0.65391     26.10872      8.52618        -0.005706     -0.011563      0.000333
      0.47633     23.57942      8.42937         0.000271     -0.004682     -0.003195
      6.86554     24.87957     10.17430         0.008602     -0.001790     -0.013308
      6.51998     25.02196      7.15621        -0.001317      0.010468     -0.005661
      6.48756     26.09882     10.86701        -0.011558     -0.017159      0.023433
      6.32864     23.67403     10.78081        -0.009600      0.003878      0.019881
      6.02421     26.29819      6.66821         0.017133     -0.033094      0.005002
      5.85496     23.87462      6.56279         0.005221      0.016531     -0.004458
 -----------------------------------------------------------------------------------
    total drift:                               -0.011177      0.131538      0.106384


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8111829712 eV

  energy  without entropy=     -902.8994058108  energy(sigma->0) =     -902.84059058
 
 d Force = 0.2709725E-05[-0.131E-05, 0.673E-05]  d Energy = 0.5493399E-05-0.278E-05
 d Force = 0.4623893E+00[ 0.462E+00, 0.462E+00]  d Ewald  = 0.4623896E+00-0.282E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  175(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4502582E-04  (-0.9838634E-02)
 number of electron     595.9999735 magnetization 
 augmentation part       -4.7274502 magnetization 

  free energy =  -0.902811224368E+03  energy without entropy=  -0.902899891355E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  175(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.2489430E-03  (-0.2802802E-03)
 number of electron     595.9999735 magnetization 
 augmentation part       -4.7270169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8836
  0.8836

  free energy =  -0.902811473311E+03  energy without entropy=  -0.902899706156E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  175(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.9847034E-05  (-0.7796215E-05)
 number of electron     595.9999735 magnetization 
 augmentation part       -4.7270169 magnetization 

  free energy =  -0.902811463464E+03  energy without entropy=  -0.902900264720E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6377       2 -87.6373       3 -87.6367       4 -87.6373       5 -88.0156
       6 -88.0184       7 -88.0160       8 -88.0176       9 -87.6259      10 -87.6225
      11 -87.6231      12 -87.6225      13 -87.6468      14 -87.6483      15 -87.6460
      16 -87.6474      17 -87.6380      18 -87.6381      19 -87.6375      20 -87.6373
      21 -88.0166      22 -88.0188      23 -88.0158      24 -88.0178      25 -87.6230
      26 -87.6246      27 -87.6239      28 -87.6227      29 -87.6483      30 -87.6466
      31 -87.6472      32 -87.6464      33 -87.6370      34 -87.6365      35 -87.6375
      36 -87.6371      37 -88.0157      38 -88.0157      39 -88.0163      40 -88.0161
      41 -87.6233      42 -87.6216      43 -87.6237      44 -87.6226      45 -87.6448
      46 -87.6472      47 -87.6456      48 -87.6489      49 -87.6376      50 -87.6376
      51 -87.6374      52 -87.6374      53 -88.0174      54 -88.0203      55 -88.0198
      56 -88.0179      57 -87.6246      58 -87.6229      59 -87.6234      60 -87.6216
      61 -87.6473      62 -87.6474      63 -87.6475      64 -87.6469      65 -87.6380
      66 -87.6378      67 -87.6373      68 -87.6382      69 -88.0152      70 -88.0217
      71 -88.0171      72 -88.0187      73 -87.6251      74 -87.6222      75 -87.6230
      76 -87.6259      77 -87.6470      78 -87.6469      79 -87.6474      80 -87.6463
      81 -87.6375      82 -87.6372      83 -87.6377      84 -87.6373      85 -88.0157
      86 -88.0165      87 -88.0167      88 -88.0177      89 -87.6241      90 -87.6227
      91 -87.6243      92 -87.6238      93 -87.6454      94 -87.6472      95 -87.6452
      96 -87.6479      97 -86.2580      98 -74.8170      99 -74.8117     100 -74.8183
     101 -74.8136     102 -74.8104     103 -74.8138     104 -74.8206     105 -74.8151
     106 -74.8203     107 -74.8142     108 -74.8158     109 -74.8242     110 -74.8130
     111 -74.8141     112 -74.8174     113 -74.8115     114 -74.8122     115 -74.8116
     116 -74.8164     117 -74.8227     118 -74.8151     119 -74.8240     120 -74.8122
     121 -74.8143     122 -38.2112     123 -38.2015     124 -38.2124     125 -38.1994
     126 -38.1963     127 -38.2090     128 -38.2045     129 -38.2035     130 -38.2187
     131 -38.1958     132 -38.2094     133 -38.2197     134 -38.1984     135 -38.2122
     136 -38.2199     137 -38.1995     138 -38.1965     139 -38.1930     140 -38.1973
     141 -38.2071     142 -38.1996     143 -38.2099     144 -38.1984     145 -38.1953
     146 -35.0238     147 -34.7235     148 -34.7970     149 -34.7886     150 -34.7101
     151 -35.0075     152 -35.0155     153 -34.7866     154 -34.7197     155 -34.7137
     156 -34.7778     157 -35.0035     158 -33.5182     159 -33.5230     160 -66.0688
     161 -66.0625     162 -52.1493     163 -52.1387     164 -52.1378     165 -52.1316
 
 
 
 E-fermi :   2.2625     XC(G=0):  -6.8028     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4975      2.00000
      2     -19.4945      2.00000
      3     -19.4692      2.00000
      4     -19.4659      2.00000
      5     -19.4652      2.00000
      6     -19.4639      2.00000
      7     -19.0144      2.00000
      8     -19.0132      2.00000
      9     -19.0127      2.00000
     10     -19.0111      2.00000
     11     -19.0098      2.00000
     12     -19.0089      2.00000
     13     -19.0071      2.00000
     14     -19.0071      2.00000
     15     -19.0063      2.00000
     16     -19.0053      2.00000
     17     -19.0046      2.00000
     18     -19.0039      2.00000
     19     -18.6031      2.00000
     20     -18.6012      2.00000
     21     -18.5965      2.00000
     22     -18.5957      2.00000
     23     -18.5585      2.00000
     24     -18.5572      2.00000
     25     -15.4799      2.00000
     26     -15.2301      2.00000
     27     -10.5663      2.00000
     28     -10.4991      2.00000
     29     -10.2336      2.00000
     30      -9.9013      2.00000
     31      -9.7640      2.00000
     32      -9.7636      2.00000
     33      -9.4518      2.00000
     34      -9.4512      2.00000
     35      -9.4374      2.00000
     36      -9.0328      2.00000
     37      -9.0321      2.00000
     38      -8.9222      2.00000
     39      -8.7737      2.00000
     40      -8.6135      2.00000
     41      -8.6128      2.00000
     42      -8.3936      2.00000
     43      -8.3931      2.00000
     44      -8.3499      2.00000
     45      -8.2809      2.00000
     46      -8.2802      2.00000
     47      -8.2569      2.00000
     48      -8.2564      2.00000
     49      -8.1373      2.00000
     50      -8.1179      2.00000
     51      -8.1175      2.00000
     52      -8.1170      2.00000
     53      -8.1168      2.00000
     54      -8.1047      2.00000
     55      -8.1039      2.00000
     56      -8.0378      2.00000
     57      -8.0372      2.00000
     58      -8.0196      2.00000
     59      -8.0189      2.00000
     60      -8.0182      2.00000
     61      -8.0178      2.00000
     62      -8.0175      2.00000
     63      -8.0171      2.00000
     64      -7.8083      2.00000
     65      -7.8075      2.00000
     66      -7.8071      2.00000
     67      -7.8069      2.00000
     68      -7.7827      2.00000
     69      -7.7821      2.00000
     70      -7.6793      2.00000
     71      -7.4289      2.00000
     72      -7.4283      2.00000
     73      -7.3920      2.00000
     74      -7.3917      2.00000
     75      -7.3914      2.00000
     76      -7.3908      2.00000
     77      -7.1933      2.00000
     78      -7.1918      2.00000
     79      -7.1833      2.00000
     80      -7.1821      2.00000
     81      -6.9904      2.00000
     82      -6.9890      2.00000
     83      -6.9711      2.00000
     84      -6.8758      2.00000
     85      -6.8753      2.00000
     86      -6.7726      2.00000
     87      -6.7719      2.00000
     88      -6.7717      2.00000
     89      -6.7713      2.00000
     90      -6.4418      2.00000
     91      -6.1792      2.00000
     92      -6.1791      2.00000
     93      -6.1500      2.00000
     94      -6.1478      2.00000
     95      -6.1218      2.00000
     96      -6.0873      2.00000
     97      -6.0849      2.00000
     98      -6.0802      2.00000
     99      -6.0432      2.00000
    100      -6.0427      2.00000
    101      -6.0424      2.00000
    102      -6.0422      2.00000
    103      -5.6790      2.00000
    104      -5.4689      2.00000
    105      -5.4686      2.00000
    106      -5.4282      2.00000
    107      -5.4214      2.00000
    108      -5.3790      2.00000
    109      -5.3787      2.00000
    110      -5.3784      2.00000
    111      -5.3782      2.00000
    112      -5.1132      2.00000
    113      -5.1131      2.00000
    114      -5.1130      2.00000
    115      -5.1129      2.00000
    116      -5.0737      2.00000
    117      -5.0076      2.00000
    118      -5.0072      2.00000
    119      -4.8537      2.00000
    120      -4.8534      2.00000
    121      -4.8511      2.00000
    122      -4.8498      2.00000
    123      -4.6897      2.00000
    124      -4.6808      2.00000
    125      -4.6801      2.00000
    126      -4.6790      2.00000
    127      -4.6787      2.00000
    128      -4.6523      2.00000
    129      -4.6520      2.00000
    130      -4.6508      2.00000
    131      -4.6504      2.00000
    132      -4.5002      2.00000
    133      -4.3834      2.00000
    134      -4.3832      2.00000
    135      -4.3398      2.00000
    136      -4.3394      2.00000
    137      -4.3086      2.00000
    138      -4.1421      2.00000
    139      -4.1403      2.00000
    140      -4.1207      2.00000
    141      -4.0767      2.00000
    142      -4.0767      2.00000
    143      -4.0224      2.00000
    144      -3.9954      2.00000
    145      -3.8877      2.00000
    146      -3.7311      2.00000
    147      -3.7300      2.00000
    148      -3.5885      2.00000
    149      -3.5882      2.00000
    150      -3.4031      2.00000
    151      -3.4010      2.00000
    152      -3.3908      2.00000
    153      -3.3876      2.00000
    154      -3.3872      2.00000
    155      -3.3866      2.00000
    156      -3.3860      2.00000
    157      -3.3549      2.00000
    158      -3.3448      2.00000
    159      -3.3444      2.00000
    160      -3.3440      2.00000
    161      -3.3432      2.00000
    162      -3.3226      2.00000
    163      -3.1016      2.00000
    164      -3.0828      2.00000
    165      -3.0807      2.00000
    166      -2.9126      2.00000
    167      -2.9119      2.00000
    168      -2.8376      2.00000
    169      -2.8374      2.00000
    170      -2.8329      2.00000
    171      -2.8329      2.00000
    172      -2.6712      2.00000
    173      -2.6709      2.00000
    174      -2.6640      2.00000
    175      -2.6623      2.00000
    176      -2.6386      2.00000
    177      -2.5638      2.00000
    178      -2.5178      2.00000
    179      -2.4989      2.00000
    180      -2.4982      2.00000
    181      -2.4728      2.00000
    182      -2.4389      2.00000
    183      -2.4386      2.00000
    184      -2.4318      2.00000
    185      -2.4303      2.00000
    186      -2.4299      2.00000
    187      -2.4210      2.00000
    188      -2.4195      2.00000
    189      -2.4193      2.00000
    190      -2.4183      2.00000
    191      -2.4136      2.00000
    192      -2.3219      2.00000
    193      -2.3201      2.00000
    194      -2.3197      2.00000
    195      -2.3187      2.00000
    196      -2.3022      2.00000
    197      -2.1059      2.00000
    198      -2.1051      2.00000
    199      -2.0851      2.00000
    200      -2.0823      2.00000
    201      -2.0814      2.00000
    202      -2.0450      2.00000
    203      -1.9668      2.00000
    204      -1.9667      2.00000
    205      -1.9663      2.00000
    206      -1.9660      2.00000
    207      -1.9485      2.00000
    208      -1.8585      2.00000
    209      -1.8583      2.00000
    210      -1.8577      2.00000
    211      -1.8570      2.00000
    212      -1.7690      2.00000
    213      -1.7689      2.00000
    214      -1.6675      2.00000
    215      -1.6655      2.00000
    216      -1.6332      2.00000
    217      -1.5989      2.00000
    218      -1.5248      2.00000
    219      -1.4493      2.00000
    220      -1.4492      2.00000
    221      -1.2853      2.00000
    222      -1.2850      2.00000
    223      -1.2846      2.00000
    224      -1.2801      2.00000
    225      -1.2518      2.00000
    226      -1.2516      2.00000
    227      -1.2146      2.00000
    228      -1.0967      2.00000
    229      -1.0965      2.00000
    230      -1.0956      2.00000
    231      -1.0951      2.00000
    232      -1.0686      2.00000
    233      -1.0678      2.00000
    234      -1.0463      2.00000
    235      -1.0458      2.00000
    236      -1.0454      2.00000
    237      -1.0449      2.00000
    238      -0.9364      2.00000
    239      -0.9143      2.00000
    240      -0.9139      2.00000
    241      -0.8931      2.00000
    242      -0.8876      2.00000
    243      -0.8857      2.00000
    244      -0.7966      2.00000
    245      -0.7963      2.00000
    246      -0.6053      2.00000
    247      -0.5957      2.00000
    248      -0.5030      2.00000
    249      -0.5026      2.00000
    250      -0.4662      2.00000
    251      -0.4654      2.00000
    252      -0.4438      2.00000
    253      -0.4434      2.00000
    254      -0.4431      2.00000
    255      -0.4427      2.00000
    256      -0.4313      2.00000
    257      -0.3487      2.00000
    258      -0.3481      2.00000
    259      -0.2917      2.00000
    260      -0.2909      2.00000
    261      -0.2381      2.00000
    262      -0.2370      2.00000
    263      -0.2365      2.00000
    264      -0.2361      2.00000
    265      -0.1022      2.00000
    266      -0.1019      2.00000
    267      -0.0191      2.00000
    268       0.0187      2.00000
    269       0.0195      2.00000
    270       0.0819      2.00000
    271       0.1150      2.00000
    272       0.1163      2.00000
    273       0.1173      2.00000
    274       0.1174      2.00000
    275       0.1636      2.00000
    276       0.1638      2.00000
    277       0.2684      2.00000
    278       0.2691      2.00000
    279       0.3570      2.00000
    280       0.3571      2.00000
    281       0.4308      2.00000
    282       0.4316      2.00000
    283       0.5022      2.00000
    284       0.5032      2.00000
    285       0.5095      2.00000
    286       0.5104      2.00000
    287       0.5774      2.00000
    288       0.6896      2.00000
    289       0.7816      2.00000
    290       0.7821      2.00000
    291       0.7925      2.00000
    292       0.7929      2.00000
    293       0.8989      2.00000
    294       1.0150      2.00000
    295       1.3073      2.00000
    296       1.4365      2.00000
    297       1.4725      2.00000
    298       2.0927      2.00315
    299       2.3184      0.54706
    300       2.4538     -0.04001
    301       2.4543     -0.04060
    302       2.5353     -0.06602
    303       2.5363     -0.06568
    304       2.5377     -0.06524
    305       2.5378     -0.06520
    306       2.5974     -0.03936
    307       2.8087     -0.00078
    308       2.8970     -0.00007
    309       2.8975     -0.00007
    310       3.0061     -0.00000
    311       3.1033     -0.00000
    312       3.1044     -0.00000
    313       3.2010     -0.00000
    314       3.2019     -0.00000
    315       3.2124     -0.00000
    316       3.2129     -0.00000
    317       3.2884     -0.00000
    318       3.2892     -0.00000
    319       3.2896     -0.00000
    320       3.2901     -0.00000
    321       3.2909     -0.00000
    322       3.3565     -0.00000
    323       3.3567     -0.00000
    324       3.3796     -0.00000
    325       3.3799     -0.00000
    326       3.4138     -0.00000
    327       3.4144     -0.00000
    328       3.4860     -0.00000
    329       3.4876     -0.00000
    330       3.4889     -0.00000
    331       3.4895     -0.00000
    332       3.4901     -0.00000
    333       3.4905     -0.00000
    334       3.5656     -0.00000
    335       3.5660     -0.00000
    336       3.5664     -0.00000
    337       3.5666     -0.00000
    338       3.6393     -0.00000
    339       3.6402     -0.00000
    340       3.6436     -0.00000
    341       3.6444     -0.00000
    342       3.8948     -0.00000
    343       3.8957     -0.00000
    344       4.0158     -0.00000
    345       4.0449     -0.00000
    346       4.0453     -0.00000
    347       4.0459     -0.00000
    348       4.0461     -0.00000
    349       4.1359     -0.00000
    350       4.1360     -0.00000
    351       4.1391     -0.00000
    352       4.1393     -0.00000
    353       4.1498     -0.00000
    354       4.1728     -0.00000
    355       4.3697     -0.00000
    356       4.3698     -0.00000
    357       4.3700     -0.00000
    358       4.3710     -0.00000
    359       4.3769     -0.00000
    360       4.3984     -0.00000
    361       4.4312     -0.00000
    362       4.4317     -0.00000
    363       4.4698     -0.00000
    364       4.4700     -0.00000
    365       4.5427     -0.00000
    366       4.6053     -0.00000
    367       4.7368     -0.00000
    368       4.7371     -0.00000
    369       4.7575     -0.00000
    370       4.7578     -0.00000
    371       4.8069     -0.00000
    372       4.8393     -0.00000
    373       4.8399     -0.00000
    374       4.9139     -0.00000
    375       4.9537     -0.00000
    376       4.9542     -0.00000
    377       4.9549     -0.00000
    378       4.9552     -0.00000
    379       4.9850     -0.00000
    380       4.9857     -0.00000
    381       5.0618     -0.00000
    382       5.0622     -0.00000
    383       5.0853     -0.00000
    384       5.0856     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3551      2.00000
      2     -19.3521      2.00000
      3     -19.3512      2.00000
      4     -19.3481      2.00000
      5     -19.3336      2.00000
      6     -19.3309      2.00000
      7     -19.3297      2.00000
      8     -19.3293      2.00000
      9     -19.3287      2.00000
     10     -19.3259      2.00000
     11     -19.3258      2.00000
     12     -19.3246      2.00000
     13     -18.7176      2.00000
     14     -18.7152      2.00000
     15     -18.7136      2.00000
     16     -18.7118      2.00000
     17     -18.7106      2.00000
     18     -18.7098      2.00000
     19     -18.7086      2.00000
     20     -18.7068      2.00000
     21     -18.6866      2.00000
     22     -18.6850      2.00000
     23     -18.6840      2.00000
     24     -18.6825      2.00000
     25     -15.4799      2.00000
     26     -15.2300      2.00000
     27     -10.5662      2.00000
     28     -10.4991      2.00000
     29      -9.7061      2.00000
     30      -9.7057      2.00000
     31      -9.3856      2.00000
     32      -9.3845      2.00000
     33      -9.2657      2.00000
     34      -9.2653      2.00000
     35      -9.2652      2.00000
     36      -9.2648      2.00000
     37      -8.9815      2.00000
     38      -8.9807      2.00000
     39      -8.9802      2.00000
     40      -8.9797      2.00000
     41      -8.9494      2.00000
     42      -8.9482      2.00000
     43      -8.7743      2.00000
     44      -8.6277      2.00000
     45      -8.6268      2.00000
     46      -8.6264      2.00000
     47      -8.6259      2.00000
     48      -8.4727      2.00000
     49      -8.4717      2.00000
     50      -8.2760      2.00000
     51      -8.2755      2.00000
     52      -8.2750      2.00000
     53      -8.2744      2.00000
     54      -8.1373      2.00000
     55      -8.0100      2.00000
     56      -8.0095      2.00000
     57      -8.0093      2.00000
     58      -8.0090      2.00000
     59      -7.9541      2.00000
     60      -7.9527      2.00000
     61      -7.9521      2.00000
     62      -7.9518      2.00000
     63      -7.9241      2.00000
     64      -7.9232      2.00000
     65      -7.6853      2.00000
     66      -7.6846      2.00000
     67      -7.6843      2.00000
     68      -7.6839      2.00000
     69      -7.6441      2.00000
     70      -7.6436      2.00000
     71      -7.6432      2.00000
     72      -7.6426      2.00000
     73      -7.2721      2.00000
     74      -7.2713      2.00000
     75      -7.2707      2.00000
     76      -7.2693      2.00000
     77      -7.2514      2.00000
     78      -7.2508      2.00000
     79      -7.2217      2.00000
     80      -7.2209      2.00000
     81      -7.2204      2.00000
     82      -7.2192      2.00000
     83      -7.2119      2.00000
     84      -7.2099      2.00000
     85      -7.2084      2.00000
     86      -7.2071      2.00000
     87      -6.5316      2.00000
     88      -6.5310      2.00000
     89      -6.5174      2.00000
     90      -6.5169      2.00000
     91      -6.0877      2.00000
     92      -6.0872      2.00000
     93      -6.0860      2.00000
     94      -6.0854      2.00000
     95      -6.0839      2.00000
     96      -6.0818      2.00000
     97      -6.0786      2.00000
     98      -5.9946      2.00000
     99      -5.9928      2.00000
    100      -5.9911      2.00000
    101      -5.9889      2.00000
    102      -5.9138      2.00000
    103      -5.9135      2.00000
    104      -5.4717      2.00000
    105      -5.4697      2.00000
    106      -5.3197      2.00000
    107      -5.3192      2.00000
    108      -5.3103      2.00000
    109      -5.3098      2.00000
    110      -4.9848      2.00000
    111      -4.9842      2.00000
    112      -4.9839      2.00000
    113      -4.9833      2.00000
    114      -4.8384      2.00000
    115      -4.8357      2.00000
    116      -4.7982      2.00000
    117      -4.7976      2.00000
    118      -4.7969      2.00000
    119      -4.7960      2.00000
    120      -4.6888      2.00000
    121      -4.5393      2.00000
    122      -4.5388      2.00000
    123      -4.5382      2.00000
    124      -4.5376      2.00000
    125      -4.3221      2.00000
    126      -4.3217      2.00000
    127      -4.3208      2.00000
    128      -4.3200      2.00000
    129      -4.3097      2.00000
    130      -4.2742      2.00000
    131      -4.2713      2.00000
    132      -4.2331      2.00000
    133      -4.2319      2.00000
    134      -4.2311      2.00000
    135      -4.2308      2.00000
    136      -4.1253      2.00000
    137      -4.0225      2.00000
    138      -3.9227      2.00000
    139      -3.9207      2.00000
    140      -3.9193      2.00000
    141      -3.9181      2.00000
    142      -3.8887      2.00000
    143      -3.6327      2.00000
    144      -3.6309      2.00000
    145      -3.5513      2.00000
    146      -3.5503      2.00000
    147      -3.5499      2.00000
    148      -3.5493      2.00000
    149      -3.2854      2.00000
    150      -3.2837      2.00000
    151      -3.2830      2.00000
    152      -3.2824      2.00000
    153      -3.2006      2.00000
    154      -3.1949      2.00000
    155      -3.1798      2.00000
    156      -3.1739      2.00000
    157      -3.0946      2.00000
    158      -3.0827      2.00000
    159      -3.0819      2.00000
    160      -3.0810      2.00000
    161      -3.0803      2.00000
    162      -2.9886      2.00000
    163      -2.9882      2.00000
    164      -2.9875      2.00000
    165      -2.9871      2.00000
    166      -2.9445      2.00000
    167      -2.9442      2.00000
    168      -2.9430      2.00000
    169      -2.9421      2.00000
    170      -2.8880      2.00000
    171      -2.8875      2.00000
    172      -2.8871      2.00000
    173      -2.8869      2.00000
    174      -2.8649      2.00000
    175      -2.8637      2.00000
    176      -2.7586      2.00000
    177      -2.7565      2.00000
    178      -2.7286      2.00000
    179      -2.7262      2.00000
    180      -2.6044      2.00000
    181      -2.6041      2.00000
    182      -2.4735      2.00000
    183      -2.4476      2.00000
    184      -2.4463      2.00000
    185      -2.4143      2.00000
    186      -2.3392      2.00000
    187      -2.3384      2.00000
    188      -2.3365      2.00000
    189      -2.3362      2.00000
    190      -2.3139      2.00000
    191      -2.3130      2.00000
    192      -2.3120      2.00000
    193      -2.3118      2.00000
    194      -2.1693      2.00000
    195      -2.1677      2.00000
    196      -2.1662      2.00000
    197      -2.1658      2.00000
    198      -2.1448      2.00000
    199      -2.1437      2.00000
    200      -2.1417      2.00000
    201      -2.1402      2.00000
    202      -2.1353      2.00000
    203      -2.1343      2.00000
    204      -2.1324      2.00000
    205      -2.1318      2.00000
    206      -2.0863      2.00000
    207      -2.0349      2.00000
    208      -2.0339      2.00000
    209      -1.9488      2.00000
    210      -1.9202      2.00000
    211      -1.9202      2.00000
    212      -1.8787      2.00000
    213      -1.8783      2.00000
    214      -1.8777      2.00000
    215      -1.8770      2.00000
    216      -1.7199      2.00000
    217      -1.7197      2.00000
    218      -1.7186      2.00000
    219      -1.7179      2.00000
    220      -1.6553      2.00000
    221      -1.6544      2.00000
    222      -1.6237      2.00000
    223      -1.6235      2.00000
    224      -1.6229      2.00000
    225      -1.6223      2.00000
    226      -1.6098      2.00000
    227      -1.6092      2.00000
    228      -1.5236      2.00000
    229      -1.5103      2.00000
    230      -1.5101      2.00000
    231      -1.5099      2.00000
    232      -1.5096      2.00000
    233      -1.3027      2.00000
    234      -1.3015      2.00000
    235      -1.2825      2.00000
    236      -1.1979      2.00000
    237      -1.1974      2.00000
    238      -1.1970      2.00000
    239      -1.1967      2.00000
    240      -1.1264      2.00000
    241      -1.1256      2.00000
    242      -1.0210      2.00000
    243      -1.0203      2.00000
    244      -1.0119      2.00000
    245      -1.0113      2.00000
    246      -0.9790      2.00000
    247      -0.9783      2.00000
    248      -0.9649      2.00000
    249      -0.9637      2.00000
    250      -0.9634      2.00000
    251      -0.9627      2.00000
    252      -0.9314      2.00000
    253      -0.6301      2.00000
    254      -0.6293      2.00000
    255      -0.5697      2.00000
    256      -0.5695      2.00000
    257      -0.5694      2.00000
    258      -0.5691      2.00000
    259      -0.5196      2.00000
    260      -0.5193      2.00000
    261      -0.5186      2.00000
    262      -0.5184      2.00000
    263      -0.5014      2.00000
    264      -0.5008      2.00000
    265      -0.5007      2.00000
    266      -0.5004      2.00000
    267      -0.3769      2.00000
    268      -0.3760      2.00000
    269      -0.2526      2.00000
    270      -0.2517      2.00000
    271      -0.2515      2.00000
    272      -0.2510      2.00000
    273      -0.1554      2.00000
    274      -0.1545      2.00000
    275      -0.0910      2.00000
    276      -0.0897      2.00000
    277      -0.0613      2.00000
    278      -0.0609      2.00000
    279       0.0265      2.00000
    280       0.0273      2.00000
    281       0.0277      2.00000
    282       0.0293      2.00000
    283       0.1072      2.00000
    284       0.1082      2.00000
    285       0.1087      2.00000
    286       0.1091      2.00000
    287       0.4331      2.00000
    288       0.4341      2.00000
    289       0.4342      2.00000
    290       0.4352      2.00000
    291       0.6063      2.00000
    292       0.6070      2.00000
    293       0.6071      2.00000
    294       0.6073      2.00000
    295       0.6539      2.00000
    296       0.6551      2.00000
    297       1.4676      2.00000
    298       2.1031      1.97850
    299       2.5048     -0.07086
    300       2.5058     -0.07089
    301       2.7695     -0.00198
    302       2.7698     -0.00196
    303       3.0210     -0.00000
    304       3.0225     -0.00000
    305       3.3202     -0.00000
    306       3.3209     -0.00000
    307       3.3275     -0.00000
    308       3.3280     -0.00000
    309       3.3283     -0.00000
    310       3.3285     -0.00000
    311       3.4277     -0.00000
    312       3.4278     -0.00000
    313       3.4281     -0.00000
    314       3.4283     -0.00000
    315       3.6499     -0.00000
    316       3.6502     -0.00000
    317       3.6706     -0.00000
    318       3.6713     -0.00000
    319       3.6715     -0.00000
    320       3.6724     -0.00000
    321       3.7021     -0.00000
    322       3.7029     -0.00000
    323       3.7039     -0.00000
    324       3.7055     -0.00000
    325       3.7844     -0.00000
    326       3.7845     -0.00000
    327       3.7863     -0.00000
    328       3.7867     -0.00000
    329       4.0730     -0.00000
    330       4.0736     -0.00000
    331       4.0745     -0.00000
    332       4.0747     -0.00000
    333       4.1186     -0.00000
    334       4.1207     -0.00000
    335       4.2156     -0.00000
    336       4.2163     -0.00000
    337       4.2291     -0.00000
    338       4.2293     -0.00000
    339       4.4039     -0.00000
    340       4.4052     -0.00000
    341       4.4063     -0.00000
    342       4.4073     -0.00000
    343       4.5010     -0.00000
    344       4.5017     -0.00000
    345       4.5021     -0.00000
    346       4.5028     -0.00000
    347       4.5044     -0.00000
    348       4.5051     -0.00000
    349       4.5549     -0.00000
    350       4.5554     -0.00000
    351       4.5557     -0.00000
    352       4.5571     -0.00000
    353       4.5981     -0.00000
    354       4.5992     -0.00000
    355       4.8337     -0.00000
    356       4.8348     -0.00000
    357       4.8351     -0.00000
    358       4.8355     -0.00000
    359       4.9624     -0.00000
    360       4.9625     -0.00000
    361       5.0033     -0.00000
    362       5.0034     -0.00000
    363       5.0038     -0.00000
    364       5.0040     -0.00000
    365       5.0084     -0.00000
    366       5.0092     -0.00000
    367       5.1367     -0.00000
    368       5.1371     -0.00000
    369       5.1379     -0.00000
    370       5.1381     -0.00000
    371       5.1569     -0.00000
    372       5.1586     -0.00000
    373       5.3239     -0.00000
    374       5.3246     -0.00000
    375       5.3676     -0.00000
    376       5.3684     -0.00000
    377       5.3686     -0.00000
    378       5.3692     -0.00000
    379       5.4234     -0.00000
    380       5.4245     -0.00000
    381       5.4252     -0.00000
    382       5.4263     -0.00000
    383       5.6585     -0.00000
    384       5.6589     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.861  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.933   0.000   0.000
  0.000   0.000   0.000   4.255   0.000   0.000   7.933   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.933   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.933   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.524  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23735.98458-33656.90257 23900.23909    42.58685   -47.84276    95.58181
  Hartree 30573.16303-24495.82769 29693.85122    28.61472   -45.50754    70.09842
  E(xc)   -2173.66194 -2177.04068 -2170.85355     0.05309     0.01725     0.05877
  Local  -61730.30509 50645.67775-60935.03189   -69.25440    93.93229  -164.05312
  n-local  2966.39500  2971.70308  2980.91643     0.31985     0.14191     0.46673
  augment  -398.43057  -385.42563  -397.50930    -0.06920    -0.02194    -0.05869
  Kinetic  6758.80982  6813.76129  6615.34160    -1.90990    -0.75859    -2.15475
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.6941613    -21.7034396    -50.6953988      0.3410020     -0.0393652     -0.0608375
  in kB       -2.5257385     -9.6269161    -22.4867744      0.1512570     -0.0174611     -0.0269855
  external PRESSURE =     -11.5464763 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.641E-02 0.277E+02 0.172E+01   0.657E-02 -.276E+02 -.175E+01   0.182E-02 -.501E-01 0.631E-01   0.697E-04 0.149E-02 0.611E-04
   -.113E-01 -.160E+02 0.177E+01   0.102E-01 0.159E+02 -.173E+01   0.128E-02 0.576E-01 -.654E-01   0.861E-04 -.134E-02 -.274E-03
   -.180E-02 0.276E+02 0.160E+01   0.128E-02 -.276E+02 -.156E+01   0.192E-02 -.538E-01 -.724E-01   -.414E-04 0.126E-02 0.259E-04
   -.641E-02 -.164E+02 0.877E+00   0.622E-02 0.163E+02 -.910E+00   0.934E-03 0.603E-01 0.663E-01   -.544E-04 -.135E-02 -.622E-04
   0.134E+01 -.148E+03 -.358E+02   -.135E+01 0.147E+03 0.371E+02   0.946E-03 0.139E+01 -.131E+01   0.877E-04 -.318E-02 -.263E-02
   0.242E+01 0.164E+03 0.590E+02   -.240E+01 -.162E+03 -.603E+02   -.257E-01 -.136E+01 0.135E+01   0.765E-03 0.123E-02 -.114E-02
   0.201E+01 -.142E+03 0.655E+02   -.200E+01 0.141E+03 -.668E+02   -.453E-02 0.138E+01 0.131E+01   0.816E-03 -.515E-02 -.990E-03
   0.248E+01 0.167E+03 -.473E+02   -.250E+01 -.166E+03 0.486E+02   0.169E-01 -.138E+01 -.132E+01   0.364E-03 0.304E-02 0.819E-03
   0.971E-01 0.109E+03 0.658E+01   -.804E-01 -.109E+03 -.709E+01   -.121E-01 0.284E+00 0.508E+00   0.216E-03 0.436E-02 0.950E-03
   0.136E+00 -.100E+03 0.400E+01   -.108E+00 0.101E+03 -.347E+01   -.270E-01 -.309E+00 -.530E+00   0.123E-03 -.390E-02 -.115E-02
   0.169E+00 0.107E+03 0.186E+01   -.147E+00 -.107E+03 -.133E+01   -.236E-01 0.327E+00 -.524E+00   -.285E-04 0.478E-02 -.781E-03
   0.186E+00 -.103E+03 0.507E+01   -.166E+00 0.103E+03 -.561E+01   -.177E-01 -.304E+00 0.531E+00   0.230E-03 -.391E-02 0.548E-03
   -.528E-01 -.586E+02 0.353E+01   0.425E-01 0.585E+02 -.349E+01   0.841E-02 0.704E-01 0.173E-02   0.604E-04 -.430E-02 -.733E-04
   0.412E-01 0.715E+02 0.212E+01   -.423E-01 -.714E+02 -.217E+01   0.634E-02 -.675E-01 0.538E-02   0.445E-04 0.398E-02 -.150E-03
   -.992E-02 -.570E+02 0.352E+01   0.347E-02 0.569E+02 -.355E+01   0.543E-02 0.567E-01 -.135E-01   0.116E-03 -.405E-02 -.257E-03
   0.210E-01 0.721E+02 0.999E+00   -.338E-01 -.720E+02 -.957E+00   0.154E-01 -.673E-01 -.362E-02   0.594E-04 0.345E-02 -.682E-03
   -.945E-02 0.276E+02 -.827E+00   0.887E-02 -.276E+02 0.796E+00   0.291E-02 -.587E-01 0.639E-01   -.238E-04 0.126E-02 0.295E-03
   -.133E-01 -.140E+02 0.201E+00   0.142E-01 0.140E+02 -.169E+00   0.247E-03 0.595E-01 -.613E-01   0.775E-04 -.179E-02 -.152E-03
   -.112E-01 0.277E+02 -.144E+01   0.951E-02 -.277E+02 0.147E+01   0.275E-02 -.624E-01 -.639E-01   -.292E-05 0.125E-02 -.444E-05
   -.462E-02 -.143E+02 0.118E+01   0.396E-02 0.143E+02 -.121E+01   0.847E-03 0.608E-01 0.711E-01   -.346E-05 -.161E-02 -.134E-03
   0.274E+00 -.131E+03 -.577E+02   -.284E+00 0.129E+03 0.591E+02   0.745E-02 0.139E+01 -.132E+01   0.938E-03 -.323E-02 0.203E-02
   0.199E+01 0.150E+03 0.517E+02   -.198E+01 -.148E+03 -.530E+02   -.970E-02 -.140E+01 0.133E+01   0.376E-03 0.270E-02 -.217E-03
   0.156E+01 -.140E+03 0.386E+02   -.155E+01 0.138E+03 -.399E+02   -.126E-01 0.138E+01 0.131E+01   0.538E-03 -.280E-02 0.694E-03
   0.210E+01 0.152E+03 -.467E+02   -.209E+01 -.151E+03 0.480E+02   -.101E-01 -.140E+01 -.132E+01   0.813E-05 0.392E-02 -.108E-02
   0.168E+00 0.105E+03 -.625E-01   -.140E+00 -.105E+03 -.462E+00   -.274E-01 0.297E+00 0.522E+00   -.243E-03 0.548E-02 0.133E-02
   -.134E+00 -.888E+02 -.121E+01   0.159E+00 0.891E+02 0.175E+01   -.267E-01 -.315E+00 -.539E+00   0.768E-03 -.655E-02 -.866E-03
   0.128E+00 0.106E+03 -.585E+01   -.108E+00 -.107E+03 0.637E+01   -.197E-01 0.326E+00 -.512E+00   -.297E-04 0.526E-02 -.126E-03
   0.148E+00 -.908E+02 0.635E+01   -.120E+00 0.911E+02 -.689E+01   -.336E-01 -.307E+00 0.542E+00   0.104E-03 -.558E-02 -.800E-03
   -.792E-01 -.552E+02 -.169E+01   0.670E-01 0.551E+02 0.173E+01   0.944E-02 0.671E-01 0.321E-02   0.953E-04 -.447E-02 -.281E-03
   -.209E-01 0.690E+02 0.195E+00   0.575E-02 -.689E+02 -.235E+00   0.161E-01 -.615E-01 0.305E-02   -.538E-04 0.431E-02 -.146E-03
   -.102E-01 -.564E+02 -.288E+01   0.544E-02 0.563E+02 0.285E+01   0.564E-02 0.598E-01 -.741E-02   0.143E-03 -.428E-02 0.510E-03
   0.632E-01 0.693E+02 0.118E+01   -.593E-01 -.692E+02 -.113E+01   0.306E-02 -.735E-01 -.799E-02   0.212E-03 0.388E-02 -.251E-03
   -.727E-02 0.279E+02 -.987E+00   0.480E-02 -.278E+02 0.951E+00   0.345E-02 -.570E-01 0.764E-01   0.887E-04 0.119E-02 0.227E-04
   -.995E-02 -.157E+02 -.188E+01   0.917E-02 0.157E+02 0.192E+01   0.139E-02 0.605E-01 -.720E-01   0.213E-04 -.175E-02 0.102E-03
   -.272E-02 0.279E+02 -.675E-01   0.309E-02 -.278E+02 0.101E+00   0.225E-02 -.504E-01 -.732E-01   -.502E-04 0.130E-02 -.104E-03
   -.889E-02 -.151E+02 -.214E+01   0.834E-02 0.151E+02 0.211E+01   0.125E-02 0.579E-01 0.730E-01   -.232E-04 -.190E-02 0.270E-03
   0.203E+01 -.160E+03 -.606E+02   -.202E+01 0.158E+03 0.619E+02   -.987E-02 0.141E+01 -.130E+01   0.994E-04 -.319E-02 0.436E-03
   0.222E+01 0.163E+03 0.435E+02   -.221E+01 -.162E+03 -.448E+02   -.938E-02 -.138E+01 0.131E+01   -.101E-03 0.435E-02 0.669E-03
   0.233E+01 -.162E+03 0.505E+02   -.233E+01 0.161E+03 -.518E+02   -.546E-02 0.138E+01 0.131E+01   -.101E-03 -.379E-02 0.131E-02
   0.242E+01 0.159E+03 -.603E+02   -.240E+01 -.158E+03 0.616E+02   -.234E-01 -.139E+01 -.133E+01   0.146E-03 0.368E-02 0.423E-03
   0.223E+00 0.112E+03 -.327E+00   -.193E+00 -.112E+03 -.209E+00   -.264E-01 0.312E+00 0.537E+00   -.340E-04 0.490E-02 0.640E-03
   0.588E-01 -.992E+02 -.874E+01   -.383E-01 0.995E+02 0.929E+01   -.242E-01 -.317E+00 -.551E+00   0.206E-03 -.522E-02 0.521E-03
   0.190E+00 0.113E+03 -.221E+01   -.172E+00 -.113E+03 0.274E+01   -.206E-01 0.311E+00 -.521E+00   0.133E-03 0.466E-02 0.131E-03
   0.608E-01 -.958E+02 -.542E+01   -.401E-01 0.962E+02 0.487E+01   -.305E-01 -.315E+00 0.537E+00   0.598E-03 -.527E-02 0.657E-03
   -.108E-01 -.608E+02 -.230E+01   0.644E-02 0.608E+02 0.233E+01   0.424E-02 0.460E-01 0.240E-01   0.517E-04 -.397E-02 0.425E-03
   0.949E-02 0.715E+02 -.196E+01   -.167E-01 -.714E+02 0.193E+01   0.869E-02 -.661E-01 -.512E-02   -.192E-03 0.384E-02 0.130E-03
   -.321E-01 -.615E+02 -.194E+00   0.193E-01 0.614E+02 0.160E+00   0.106E-01 0.651E-01 -.171E-01   0.166E-03 -.417E-02 0.122E-03
   0.240E-03 0.708E+02 -.245E+01   -.809E-02 -.707E+02 0.249E+01   0.106E-01 -.985E-01 -.237E-02   -.252E-04 0.404E-02 0.207E-03
   0.969E-02 0.277E+02 0.172E+01   -.106E-01 -.276E+02 -.175E+01   0.254E-02 -.485E-01 0.639E-01   -.637E-04 0.148E-02 0.195E-03
   0.100E-01 -.160E+02 0.177E+01   -.108E-01 0.159E+02 -.173E+01   0.105E-02 0.584E-01 -.651E-01   -.537E-04 -.131E-02 -.353E-03
   0.418E-02 0.276E+02 0.160E+01   -.527E-02 -.275E+02 -.156E+01   0.263E-02 -.524E-01 -.703E-01   0.311E-04 0.129E-02 -.222E-04
   0.641E-02 -.164E+02 0.879E+00   -.630E-02 0.163E+02 -.911E+00   0.742E-03 0.589E-01 0.659E-01   0.797E-04 -.124E-02 0.341E-04
   0.353E+01 -.149E+03 -.362E+02   -.354E+01 0.148E+03 0.375E+02   0.360E-03 0.140E+01 -.131E+01   -.469E-03 -.466E-02 -.250E-02
   0.308E+01 0.164E+03 0.592E+02   -.305E+01 -.163E+03 -.606E+02   -.341E-01 -.139E+01 0.134E+01   -.499E-03 0.278E-02 -.505E-03
   0.312E+01 -.139E+03 0.661E+02   -.310E+01 0.137E+03 -.675E+02   -.235E-01 0.139E+01 0.135E+01   0.380E-03 -.522E-02 -.214E-02
   0.269E+01 0.167E+03 -.473E+02   -.268E+01 -.166E+03 0.486E+02   -.280E-02 -.139E+01 -.134E+01   0.741E-03 0.236E-02 0.325E-03
   0.291E+00 0.109E+03 0.657E+01   -.280E+00 -.109E+03 -.709E+01   -.133E-01 0.311E+00 0.518E+00   0.161E-04 0.425E-02 0.550E-03
   0.445E+00 -.100E+03 0.397E+01   -.417E+00 0.101E+03 -.343E+01   -.297E-01 -.318E+00 -.535E+00   0.387E-03 -.349E-02 -.852E-03
   0.249E+00 0.106E+03 0.185E+01   -.227E+00 -.107E+03 -.132E+01   -.140E-01 0.320E+00 -.534E+00   -.255E-03 0.498E-02 -.798E-03
   0.347E+00 -.103E+03 0.511E+01   -.322E+00 0.103E+03 -.565E+01   -.260E-01 -.307E+00 0.543E+00   0.312E-03 -.422E-02 0.719E-03
   0.472E-01 -.586E+02 0.355E+01   -.571E-01 0.585E+02 -.351E+01   0.797E-02 0.768E-01 -.282E-02   0.144E-03 -.415E-02 0.150E-03
   0.111E+00 0.715E+02 0.212E+01   -.108E+00 -.714E+02 -.216E+01   0.434E-02 -.646E-01 0.726E-02   -.234E-04 0.352E-02 -.335E-03
   0.302E-01 -.568E+02 0.350E+01   -.373E-01 0.568E+02 -.355E+01   0.622E-02 0.654E-01 -.384E-02   0.477E-04 -.408E-02 -.589E-03
   0.179E-01 0.721E+02 0.100E+01   -.345E-01 -.720E+02 -.959E+00   0.166E-01 -.556E-01 -.276E-03   -.507E-04 0.347E-02 -.125E-03
   0.110E-01 0.276E+02 -.828E+00   -.106E-01 -.276E+02 0.797E+00   0.194E-02 -.615E-01 0.645E-01   0.213E-04 0.120E-02 0.239E-03
   0.145E-01 -.140E+02 0.200E+00   -.150E-01 0.140E+02 -.166E+00   0.117E-02 0.551E-01 -.628E-01   -.233E-04 -.193E-02 -.213E-03
   0.900E-02 0.277E+02 -.144E+01   -.113E-01 -.277E+02 0.147E+01   0.347E-02 -.590E-01 -.645E-01   0.115E-04 0.110E-02 0.542E-04
   0.347E-02 -.143E+02 0.118E+01   -.488E-02 0.142E+02 -.122E+01   0.144E-02 0.639E-01 0.682E-01   0.131E-04 -.168E-02 -.665E-04
   0.482E+01 -.134E+03 -.580E+02   -.482E+01 0.132E+03 0.593E+02   -.944E-02 0.140E+01 -.131E+01   -.301E-03 -.292E-02 0.111E-02
   0.323E+01 0.150E+03 0.515E+02   -.323E+01 -.149E+03 -.528E+02   -.896E-02 -.139E+01 0.134E+01   -.278E-03 0.344E-02 -.551E-03
   0.372E+01 -.136E+03 0.375E+02   -.371E+01 0.134E+03 -.388E+02   -.167E-01 0.139E+01 0.135E+01   0.173E-03 -.275E-02 0.839E-03
   0.294E+01 0.151E+03 -.468E+02   -.292E+01 -.150E+03 0.481E+02   -.215E-01 -.139E+01 -.132E+01   0.779E-03 0.378E-02 -.880E-03
   0.427E+00 0.105E+03 -.299E-02   -.399E+00 -.105E+03 -.511E+00   -.299E-01 0.293E+00 0.514E+00   0.159E-03 0.536E-02 0.947E-03
   0.641E+00 -.891E+02 -.126E+01   -.623E+00 0.894E+02 0.181E+01   -.254E-01 -.325E+00 -.548E+00   0.456E-03 -.561E-02 -.803E-03
   0.436E+00 0.106E+03 -.585E+01   -.407E+00 -.107E+03 0.637E+01   -.292E-01 0.334E+00 -.520E+00   0.207E-03 0.571E-02 -.316E-03
   0.391E+00 -.901E+02 0.654E+01   -.369E+00 0.904E+02 -.707E+01   -.218E-01 -.297E+00 0.527E+00   0.297E-04 -.584E-02 -.681E-03
   0.853E-01 -.552E+02 -.173E+01   -.944E-01 0.552E+02 0.176E+01   0.896E-02 0.532E-01 0.116E-01   0.218E-03 -.456E-02 0.786E-04
   0.464E-01 0.690E+02 0.133E+00   -.618E-01 -.690E+02 -.182E+00   0.161E-01 -.747E-01 0.151E-01   0.666E-04 0.430E-02 -.443E-03
   0.543E-01 -.562E+02 -.292E+01   -.612E-01 0.562E+02 0.288E+01   0.604E-02 0.629E-01 -.173E-02   0.152E-03 -.430E-02 0.266E-03
   0.916E-01 0.692E+02 0.117E+01   -.913E-01 -.691E+02 -.112E+01   0.485E-02 -.602E-01 -.212E-02   -.317E-03 0.379E-02 -.202E-05
   0.534E-02 0.279E+02 -.983E+00   -.746E-02 -.279E+02 0.949E+00   0.313E-02 -.574E-01 0.754E-01   -.922E-04 0.130E-02 0.116E-03
   0.103E-01 -.157E+02 -.188E+01   -.106E-01 0.157E+02 0.192E+01   0.813E-03 0.612E-01 -.706E-01   -.104E-04 -.177E-02 0.673E-04
   0.538E-02 0.279E+02 -.663E-01   -.481E-02 -.278E+02 0.995E-01   0.224E-02 -.506E-01 -.733E-01   0.519E-04 0.146E-02 -.290E-03
   0.102E-01 -.151E+02 -.214E+01   -.986E-02 0.150E+02 0.211E+01   0.581E-03 0.588E-01 0.729E-01   0.684E-04 -.198E-02 0.270E-03
   0.297E+01 -.160E+03 -.601E+02   -.296E+01 0.159E+03 0.614E+02   -.810E-02 0.137E+01 -.131E+01   0.873E-04 -.306E-02 0.453E-03
   0.291E+01 0.163E+03 0.434E+02   -.290E+01 -.162E+03 -.447E+02   -.528E-02 -.136E+01 0.133E+01   -.379E-04 0.346E-02 0.879E-03
   0.266E+01 -.162E+03 0.505E+02   -.267E+01 0.161E+03 -.518E+02   0.469E-02 0.139E+01 0.132E+01   0.204E-03 -.430E-02 0.747E-03
   0.300E+01 0.158E+03 -.606E+02   -.299E+01 -.157E+03 0.619E+02   -.902E-02 -.142E+01 -.135E+01   0.521E-03 0.416E-02 0.924E-03
   0.331E+00 0.112E+03 -.266E+00   -.307E+00 -.112E+03 -.260E+00   -.255E-01 0.303E+00 0.525E+00   -.375E-03 0.458E-02 0.810E-03
   0.395E+00 -.996E+02 -.871E+01   -.374E+00 0.999E+02 0.925E+01   -.242E-01 -.303E+00 -.540E+00   -.268E-03 -.476E-02 0.527E-03
   0.281E+00 0.113E+03 -.223E+01   -.261E+00 -.113E+03 0.276E+01   -.184E-01 0.307E+00 -.534E+00   0.196E-03 0.448E-02 -.940E-04
   0.422E+00 -.954E+02 -.557E+01   -.402E+00 0.957E+02 0.503E+01   -.256E-01 -.310E+00 0.535E+00   0.666E-03 -.526E-02 0.402E-03
   0.596E-01 -.609E+02 -.227E+01   -.630E-01 0.608E+02 0.231E+01   0.411E-02 0.501E-01 0.197E-01   0.129E-04 -.408E-02 0.744E-03
   0.685E-01 0.715E+02 -.197E+01   -.721E-01 -.714E+02 0.193E+01   0.770E-02 -.659E-01 -.133E-02   0.853E-04 0.400E-02 -.199E-03
   0.145E-01 -.614E+02 -.179E+00   -.271E-01 0.614E+02 0.146E+00   0.103E-01 0.566E-01 -.215E-01   0.101E-03 -.399E-02 0.116E-03
   0.446E-01 0.707E+02 -.246E+01   -.557E-01 -.706E+02 0.250E+01   0.117E-01 -.926E-01 -.177E-02   0.101E-03 0.397E-02 0.106E-03
   -.126E+03 -.742E+02 0.165E+02   0.127E+03 0.741E+02 -.166E+02   -.849E+00 0.327E-01 0.587E-01   0.408E-02 0.728E-03 0.124E-02
   -.284E+02 0.527E+03 0.710E+02   0.527E+02 -.548E+03 -.776E+02   -.242E+02 0.208E+02 0.664E+01   0.167E-01 -.184E-01 -.389E-01
   -.272E+02 0.545E+03 -.461E+02   0.514E+02 -.566E+03 0.526E+02   -.243E+02 0.208E+02 -.646E+01   0.174E-01 0.157E-01 0.167E-01
   -.297E+02 0.500E+03 0.391E+02   0.540E+02 -.520E+03 -.456E+02   -.243E+02 0.208E+02 0.649E+01   0.936E-02 -.721E-02 -.898E-02
   -.274E+02 0.512E+03 -.292E+02   0.515E+02 -.533E+03 0.357E+02   -.241E+02 0.208E+02 -.649E+01   -.215E-02 0.935E-02 -.310E-02
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   0.641E+02 -.159E+02 0.392E+01   -.693E+02 0.167E+02 -.272E+01   0.518E+01 -.827E+00 -.119E+01   -.135E-02 0.323E-02 -.305E-02
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   -.346E+02 -.117E+02 0.652E+01   0.361E+02 0.902E+01 -.681E+01   -.145E+01 0.266E+01 0.285E+00   0.454E-03 -.244E-02 0.730E-03
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   0.282E+02 -.115E+03 -.128E+03   -.293E+02 0.118E+03 0.129E+03   0.109E+01 -.279E+01 -.190E+01   -.143E-02 0.165E-01 0.180E-01
   0.456E+02 -.488E+02 -.115E+03   -.470E+02 0.460E+02 0.117E+03   0.146E+01 0.279E+01 -.168E+01   -.519E-02 -.962E-02 0.210E-01
   0.450E+02 -.106E+03 0.104E+03   -.464E+02 0.109E+03 -.105E+03   0.144E+01 -.295E+01 0.137E+01   -.461E-02 0.200E-01 -.142E-01
   0.632E+02 -.411E+02 0.119E+03   -.650E+02 0.386E+02 -.120E+03   0.183E+01 0.262E+01 0.161E+01   -.533E-02 -.144E-01 -.151E-01
 -----------------------------------------------------------------------------------------------
   0.465E+03 -.371E+00 -.164E+01   -.753E-12 0.114E-11 -.213E-12   -.465E+03 0.507E+00 0.168E+01   0.393E-01 0.109E-02 0.670E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002069     -0.002567      0.032418
      0.00000     12.39458      3.05075         0.000349      0.013990     -0.033306
      1.93346     10.46111      5.78509         0.001368     -0.013180     -0.036815
      1.93346     12.39458      1.68358         0.000702      0.016798      0.032661
      0.03018     18.24501      4.40642        -0.000960      0.002940     -0.000493
      0.03588      4.60626      3.05917        -0.001727      0.000447      0.005456
      1.96344     18.24435      5.79405        -0.001869      0.001688      0.003641
      1.96923      4.60711      1.67264        -0.000074     -0.002922     -0.007681
      0.00909      6.58714      4.40450         0.004839     -0.009109     -0.003085
      0.00006     16.26628      3.06241         0.000753      0.003059      0.000889
      1.94380      6.58762      5.79622        -0.001933      0.003947      0.002107
      1.93351     16.26758      1.67027         0.002829     -0.005080     -0.003660
      0.00000     14.32804      4.41792        -0.001744     -0.017390      0.036046
      0.00000      8.52765      3.05075         0.005262      0.023733     -0.040798
      1.93346     14.32804      5.78509        -0.000889     -0.025651     -0.044083
      1.93346      8.52765      1.68358         0.002728      0.022485      0.037310
      0.00000     10.46111      9.88659         0.002331     -0.014792      0.032356
      0.00000     12.39458      8.51942         0.001296      0.013909     -0.030600
      1.93346     10.46111     11.25376         0.001113     -0.015707     -0.029566
      1.93346     12.39458      7.15225         0.000195      0.016077      0.032997
      0.02827     18.24361      9.87708        -0.001283     -0.001296     -0.000417
      0.03833      4.60848      8.52735         0.000673     -0.004125      0.006042
      1.96236     18.24323     11.26319        -0.005679     -0.000119      0.006212
      1.97087      4.60838      7.13942         0.000673     -0.001750     -0.007150
      0.00419      6.58694      9.87208         0.000488     -0.002931     -0.001833
      0.00092     16.26677      8.53175        -0.001106     -0.001908     -0.001359
      1.93773      6.58682     11.26474         0.000312     -0.002924      0.007760
      1.93514     16.26680      7.13997        -0.004869     -0.003936     -0.000801
      0.00000     14.32804      9.88659        -0.002719     -0.025180      0.041109
      0.00000      8.52765      8.51942         0.000944      0.018971     -0.037277
      1.93346     14.32804     11.25376         0.001020     -0.026134     -0.036067
      1.93346      8.52765      7.15225         0.007219      0.024125      0.033651
      0.00000     10.46111     15.35526         0.001080     -0.013095      0.039519
      0.00000     12.39458     13.98809         0.000645      0.017851     -0.034560
      1.93346     10.46111      0.31642         0.002581     -0.005593     -0.040105
      1.93346     12.39458     12.62092         0.000695      0.012143      0.038821
      0.02809     18.24426     15.34321         0.000524      0.001273     -0.003437
      0.03616      4.61103     13.99804         0.001658     -0.001429      0.005010
      1.96165     18.24604      0.32501        -0.000225     -0.002852      0.007190
      1.96983      4.60787     12.61014         0.002577      0.001293     -0.008066
      0.00475      6.58853     15.34415         0.003889     -0.004114      0.001339
      0.00274     16.26590     14.00103        -0.003455     -0.004284      0.000173
      1.93929      6.58723      0.32932        -0.002424      0.000851      0.002950
      1.93690     16.26637     12.60938        -0.009177     -0.003409     -0.006806
      0.00000     14.32804     15.35526        -0.000042     -0.034363      0.052494
      0.00000      8.52765     13.98809         0.001254      0.024733     -0.037205
      1.93346     14.32804      0.31642        -0.002035     -0.015831     -0.051915
      1.93346      8.52765     12.62092         0.002782      0.005287      0.042390
      3.86693     10.46111      4.41792         0.001552     -0.003064      0.033015
      3.86693     12.39458      3.05075         0.000240      0.014351     -0.033870
      5.80039     10.46111      5.78509         0.001582     -0.013092     -0.038243
      5.80039     12.39458      1.68358         0.000939      0.016705      0.032937
      3.89647     18.24651      4.40531        -0.003142     -0.003073      0.003861
      3.90265      4.60585      3.06121        -0.003954      0.001569      0.000262
      5.83027     18.24698      5.79259        -0.002155      0.000246      0.007123
      5.83504      4.60633      1.67377        -0.000174      0.000154     -0.011446
      3.87749      6.58654      4.40355        -0.001551      0.006337      0.002304
      3.86752     16.26700      3.06264        -0.002044     -0.001268     -0.002864
      5.80949      6.58750      5.79805         0.007470      0.000316     -0.006711
      5.80073     16.26709      1.66973        -0.001069     -0.003873      0.002991
      3.86693     14.32804      4.41792        -0.001733     -0.014005      0.035028
      3.86693      8.52765      3.05075         0.007516      0.025448     -0.040744
      5.80039     14.32804      5.78509        -0.000770     -0.021575     -0.046110
      5.80039      8.52765      1.68358        -0.000020      0.029072      0.042048
      3.86693     10.46111      9.88659         0.002408     -0.016305      0.033285
      3.86693     12.39458      8.51942         0.000705      0.013386     -0.030153
      5.80039     10.46111     11.25376         0.001243     -0.015847     -0.029964
      5.80039     12.39458      7.15225         0.000059      0.016983      0.035267
      3.89533     18.24236      9.87622        -0.002901     -0.000940     -0.003138
      3.90509      4.60494      8.52648        -0.006364      0.001620      0.005507
      5.82859     18.24335     11.26255        -0.006020     -0.003509      0.007759
      5.83900      4.60738      7.14001        -0.001835      0.005519     -0.008165
      3.87121      6.58499      9.87096        -0.002012     -0.000274     -0.000576
      3.86902     16.26586      8.53168        -0.007233     -0.004161     -0.000224
      5.80439      6.58722     11.26479        -0.000328      0.000579      0.004254
      5.80158     16.26843      7.13830         0.000713     -0.005691      0.001865
      3.86693     14.32804      9.88659         0.000115     -0.031561      0.041798
      3.86693      8.52765      8.51942         0.000755      0.012501     -0.034683
      5.80039     14.32804     11.25376        -0.000713     -0.027333     -0.037990
      5.80039      8.52765      7.15225         0.004856      0.029796      0.038514
      3.86693     10.46111     15.35526         0.000935     -0.013874      0.040971
      3.86693     12.39458     13.98809         0.000494      0.018160     -0.035855
      5.80039     10.46111      0.31642         0.002865     -0.006293     -0.041110
      5.80039     12.39458     12.62092         0.001046      0.012946      0.039974
      3.89592     18.24580     15.34539        -0.000205     -0.004520     -0.006174
      3.90400      4.61016     13.99501        -0.001256      0.000405      0.008802
      5.82988     18.24563      0.32599        -0.003640     -0.003598      0.005580
      5.83825      4.60893     12.60937        -0.001007     -0.000616     -0.009741
      3.87323      6.58745     15.34275        -0.002136     -0.002535     -0.000438
      3.87016     16.26683     14.00180        -0.003336      0.000549     -0.000437
      5.80511      6.58677      0.33168         0.001087      0.002227     -0.007680
      5.80312     16.26671     12.60871        -0.004601     -0.002776      0.000829
      3.86693     14.32804     15.35526         0.000745     -0.031166      0.052910
      3.86693      8.52765     13.98809         0.004232      0.023738     -0.038610
      5.80039     14.32804      0.31642        -0.002187     -0.020983     -0.054852
      5.80039      8.52765     12.62092         0.000820      0.009753      0.042970
      7.51829     24.89508      8.56820        -0.008035     -0.010880     -0.017011
      0.11814      3.29898      4.13229         0.015539      0.009392     -0.005348
      2.05176      3.30479      0.59359         0.007139      0.003425      0.002188
      0.12036      3.30578      9.60621         0.008557      0.004443     -0.009760
      2.04836      3.30682      6.05903         0.005311      0.000911     -0.004319
      0.11620      3.30899     15.07763         0.006174     -0.000160     -0.005553
      2.05204      3.30295     11.53447         0.002552      0.002905     -0.000777
      3.98511      3.30289      4.13964         0.002104      0.004042     -0.004708
      5.91599      3.30550      0.59251         0.005194      0.007964      0.009877
      3.98596      3.30112      9.60419         0.008423      0.006793     -0.007596
      5.91997      3.30894      6.05636        -0.000584      0.001586      0.006039
      3.98584      3.30576     15.07199         0.000253      0.001784      0.003116
      5.92184      3.30557     11.53130         0.001412      0.003754      0.006184
      0.10866     19.54818      3.32848         0.004698     -0.001734     -0.003581
      2.04325     19.54670      6.87251         0.001623      0.007459      0.009459
      0.10691     19.55052      8.80302         0.003986      0.001158     -0.001047
      2.04353     19.54684     12.34037        -0.002793      0.002602      0.005534
      0.10589     19.54344     14.26059         0.001885      0.005993     -0.004856
      2.03925     19.54845      1.40373        -0.000366      0.000833      0.010148
      3.97366     19.54904      3.32659        -0.000794      0.000519     -0.006322
      5.90945     19.55113      6.87052        -0.005127      0.002323      0.010081
      3.97777     19.54537      8.79807        -0.001709      0.003359     -0.007855
      5.90817     19.55015     12.33701        -0.002215      0.005056      0.006851
      3.97530     19.54749     14.26592        -0.000014      0.002265     -0.010173
      5.90924     19.54656      1.40650        -0.002359      0.003558      0.005091
      7.09617      3.22293      4.78524        -0.013816      0.003346      0.009272
      1.29529      3.22963     -0.05929        -0.007984      0.002639     -0.001120
      7.09805      3.23237     10.25936        -0.011380     -0.000892      0.005835
      1.29292      3.23271      5.40436        -0.003096     -0.000081      0.005771
      7.09340      3.23457     15.73064        -0.004640     -0.001823     -0.000034
      1.29639      3.22850     10.88070        -0.002622     -0.000280     -0.000941
      3.22752      3.22617      4.79130        -0.004588      0.002031      0.002134
      5.15990      3.23329     -0.06128        -0.005633     -0.005487     -0.004046
      3.22889      3.22477     10.25543        -0.005543      0.002162      0.006042
      5.16183      3.23538      5.40441        -0.002209     -0.002635      0.000266
      3.22876      3.22957     15.72374        -0.004108     -0.000584      0.002964
      5.16397      3.22670     10.88097        -0.004166      0.004215     -0.004248
      7.08505     19.62212      2.67605        -0.001894     -0.001212      0.001820
      1.28543     19.62599      7.52264         0.000682     -0.000160     -0.001294
      7.08518     19.62401      8.14960        -0.004529     -0.002496     -0.006281
      1.28440     19.62447     12.99020         0.004192     -0.005991     -0.002855
      7.08248     19.61578     13.60760         0.002119      0.003015      0.004360
      1.28214     19.62163      2.05712         0.006361     -0.000411     -0.008780
      3.21491     19.62463      2.67555         0.008820     -0.004202      0.004725
      5.15211     19.62111      7.52360         0.002954      0.001535     -0.002499
      3.21912     19.62332      8.14771         0.003797     -0.000548      0.002105
      5.15080     19.62628     12.98902         0.002350     -0.003497     -0.003066
      3.21695     19.62148     13.61468         0.003984     -0.000297     -0.001369
      5.15062     19.62188      2.05782         0.004774     -0.002810     -0.008108
      6.97571     26.96880     10.40241        -0.003134     -0.005631      0.001399
      5.39250     26.27439     10.85445         0.011615     -0.006707     -0.001572
      6.80288     26.05866     11.92619        -0.002351      0.001583     -0.006665
      6.63710     23.60030     11.84025        -0.001180     -0.005515     -0.010399
      5.22045     23.64058     10.75625         0.009537      0.001642     -0.000490
      6.70578     22.78150     10.25768         0.001096     -0.001522     -0.001483
      6.60392     27.12492      7.10571        -0.005176     -0.001634     -0.003799
      6.12198     26.35996      5.56897        -0.003453      0.003355     -0.007363
      4.95590     26.46161      6.91507        -0.004940     -0.004323      0.004706
      4.77271     23.83939      6.80118        -0.007695      0.004645      0.007199
      5.94862     23.89572      5.46140        -0.003598     -0.003660     -0.003648
      6.31090     22.93911      6.92064        -0.001137     -0.000204     -0.000342
      0.65494     26.10810      8.52578         0.000780     -0.002843      0.000094
      0.47725     23.57884      8.42873        -0.002631      0.003871     -0.002343
      6.86707     24.87918     10.17370        -0.000462     -0.002920      0.004305
      6.52147     25.02195      7.15558        -0.003711      0.000840      0.006222
      6.48756     26.09827     10.86621        -0.012812     -0.005446      0.005135
      6.32880     23.67369     10.77983        -0.008257      0.011155      0.010398
      6.02417     26.29767      6.66919         0.013117     -0.011194      0.006849
      5.85468     23.87469      6.56365         0.017079      0.015265      0.001950
 -----------------------------------------------------------------------------------
    total drift:                               -0.002235      0.137483      0.114035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8114634643 eV

  energy  without entropy=     -902.9002647204  energy(sigma->0) =     -902.84106388
 
 d Force = 0.2784860E-03[ 0.124E-03, 0.433E-03]  d Energy = 0.2804932E-03-0.201E-05
 d Force =-0.4575115E+01[-0.457E+01,-0.458E+01]  d Ewald  =-0.4575115E+01 0.959E-07


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000280  1 .order   -0.000278   -0.000433   -0.000124
  (g-gl).g = 0.664E-03      g.g   = 0.658E-03  gl.gl    = 0.109E-02
 g(Force)  = 0.658E-03   g(Stress)= 0.000E+00 ortho     = 0.220E-04
 gamma     =   0.61080
 trial     =   0.64490
 opt step  =   0.90348  (harmonic =   0.90348) maximal distance =0.00285953
 next E    =  -902.811486   (d E  =  -0.00030)


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  176(   1)  ---------------------------------------



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2611581E-05  (-0.1546999E-02)
 number of electron     595.9999735 magnetization 
 augmentation part       -4.7277935 magnetization 

  free energy =  -0.902811475923E+03  energy without entropy=  -0.902898624320E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  176(   2)  ---------------------------------------



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.7749954E-04  (-0.4821985E-04)
 number of electron     595.9999735 magnetization 
 augmentation part       -4.7257210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4318
  0.4318

  free energy =  -0.902811553423E+03  energy without entropy=  -0.902902666487E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  176(   3)  ---------------------------------------



 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.6727335E-04  (-0.1068063E-04)
 number of electron     595.9999735 magnetization 
 augmentation part       -4.7272853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8282
  1.3172  0.3392

  free energy =  -0.902811486149E+03  energy without entropy=  -0.902899410449E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  176(   4)  ---------------------------------------



 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.1110602E-06  (-0.1795607E-05)
 number of electron     595.9999735 magnetization 
 augmentation part       -4.7272853 magnetization 

  free energy =  -0.902811486260E+03  energy without entropy=  -0.902899919529E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.6991
  (the norm of the test charge is              1.0000)
       1 -87.6379       2 -87.6377       3 -87.6370       4 -87.6377       5 -88.0159
       6 -88.0190       7 -88.0159       8 -88.0180       9 -87.6260      10 -87.6226
      11 -87.6233      12 -87.6225      13 -87.6469      14 -87.6483      15 -87.6463
      16 -87.6476      17 -87.6382      18 -87.6383      19 -87.6378      20 -87.6375
      21 -88.0167      22 -88.0187      23 -88.0159      24 -88.0178      25 -87.6230
      26 -87.6245      27 -87.6238      28 -87.6229      29 -87.6484      30 -87.6466
      31 -87.6472      32 -87.6466      33 -87.6372      34 -87.6367      35 -87.6378
      36 -87.6373      37 -88.0155      38 -88.0156      39 -88.0161      40 -88.0158
      41 -87.6233      42 -87.6216      43 -87.6239      44 -87.6226      45 -87.6450
      46 -87.6473      47 -87.6458      48 -87.6489      49 -87.6378      50 -87.6378
      51 -87.6376      52 -87.6377      53 -88.0173      54 -88.0204      55 -88.0196
      56 -88.0182      57 -87.6246      58 -87.6229      59 -87.6235      60 -87.6217
      61 -87.6474      62 -87.6475      63 -87.6478      64 -87.6470      65 -87.6382
      66 -87.6380      67 -87.6376      68 -87.6384      69 -88.0151      70 -88.0217
      71 -88.0170      72 -88.0185      73 -87.6250      74 -87.6220      75 -87.6232
      76 -87.6258      77 -87.6470      78 -87.6471      79 -87.6475      80 -87.6466
      81 -87.6376      82 -87.6373      83 -87.6378      84 -87.6374      85 -88.0154
      86 -88.0162      87 -88.0163      88 -88.0174      89 -87.6241      90 -87.6226
      91 -87.6243      92 -87.6236      93 -87.6456      94 -87.6473      95 -87.6454
      96 -87.6482      97 -86.2565      98 -74.8184      99 -74.8119     100 -74.8186
     101 -74.8135     102 -74.8104     103 -74.8138     104 -74.8211     105 -74.8152
     106 -74.8205     107 -74.8140     108 -74.8159     109 -74.8240     110 -74.8141
     111 -74.8140     112 -74.8179     113 -74.8120     114 -74.8125     115 -74.8120
     116 -74.8170     117 -74.8225     118 -74.8158     119 -74.8248     120 -74.8129
     121 -74.8147     122 -38.2142     123 -38.2018     124 -38.2130     125 -38.1986
     126 -38.1973     127 -38.2081     128 -38.2054     129 -38.2047     130 -38.2199
     131 -38.1954     132 -38.2084     133 -38.2192     134 -38.1999     135 -38.2106
     136 -38.2211     137 -38.1988     138 -38.1970     139 -38.1925     140 -38.1973
     141 -38.2058     142 -38.1991     143 -38.2101     144 -38.1986     145 -38.1955
     146 -35.0232     147 -34.7237     148 -34.8002     149 -34.7913     150 -34.7112
     151 -35.0068     152 -35.0139     153 -34.7873     154 -34.7179     155 -34.7137
     156 -34.7794     157 -35.0024     158 -33.5183     159 -33.5197     160 -66.0667
     161 -66.0594     162 -52.1505     163 -52.1385     164 -52.1374     165 -52.1305
 
 
 
 E-fermi :   2.2628     XC(G=0):  -6.8031     alpha+bet : -7.3881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4978      2.00000
      2     -19.4948      2.00000
      3     -19.4694      2.00000
      4     -19.4662      2.00000
      5     -19.4656      2.00000
      6     -19.4642      2.00000
      7     -19.0155      2.00000
      8     -19.0135      2.00000
      9     -19.0125      2.00000
     10     -19.0113      2.00000
     11     -19.0097      2.00000
     12     -19.0093      2.00000
     13     -19.0077      2.00000
     14     -19.0075      2.00000
     15     -19.0063      2.00000
     16     -19.0051      2.00000
     17     -19.0050      2.00000
     18     -19.0045      2.00000
     19     -18.6031      2.00000
     20     -18.6013      2.00000
     21     -18.5968      2.00000
     22     -18.5962      2.00000
     23     -18.5587      2.00000
     24     -18.5575      2.00000
     25     -15.4790      2.00000
     26     -15.2291      2.00000
     27     -10.5658      2.00000
     28     -10.4985      2.00000
     29     -10.2338      2.00000
     30      -9.9015      2.00000
     31      -9.7642      2.00000
     32      -9.7639      2.00000
     33      -9.4519      2.00000
     34      -9.4514      2.00000
     35      -9.4375      2.00000
     36      -9.0330      2.00000
     37      -9.0322      2.00000
     38      -8.9222      2.00000
     39      -8.7737      2.00000
     40      -8.6137      2.00000
     41      -8.6127      2.00000
     42      -8.3939      2.00000
     43      -8.3933      2.00000
     44      -8.3500      2.00000
     45      -8.2809      2.00000
     46      -8.2802      2.00000
     47      -8.2571      2.00000
     48      -8.2566      2.00000
     49      -8.1375      2.00000
     50      -8.1182      2.00000
     51      -8.1177      2.00000
     52      -8.1171      2.00000
     53      -8.1170      2.00000
     54      -8.1049      2.00000
     55      -8.1042      2.00000
     56      -8.0381      2.00000
     57      -8.0373      2.00000
     58      -8.0198      2.00000
     59      -8.0191      2.00000
     60      -8.0184      2.00000
     61      -8.0180      2.00000
     62      -8.0176      2.00000
     63      -8.0172      2.00000
     64      -7.8085      2.00000
     65      -7.8077      2.00000
     66      -7.8072      2.00000
     67      -7.8072      2.00000
     68      -7.7829      2.00000
     69      -7.7823      2.00000
     70      -7.6793      2.00000
     71      -7.4292      2.00000
     72      -7.4284      2.00000
     73      -7.3923      2.00000
     74      -7.3920      2.00000
     75      -7.3916      2.00000
     76      -7.3909      2.00000
     77      -7.1934      2.00000
     78      -7.1922      2.00000
     79      -7.1834      2.00000
     80      -7.1826      2.00000
     81      -6.9908      2.00000
     82      -6.9893      2.00000
     83      -6.9713      2.00000
     84      -6.8761      2.00000
     85      -6.8755      2.00000
     86      -6.7728      2.00000
     87      -6.7722      2.00000
     88      -6.7720      2.00000
     89      -6.7715      2.00000
     90      -6.4420      2.00000
     91      -6.1794      2.00000
     92      -6.1793      2.00000
     93      -6.1503      2.00000
     94      -6.1480      2.00000
     95      -6.1221      2.00000
     96      -6.0875      2.00000
     97      -6.0851      2.00000
     98      -6.0795      2.00000
     99      -6.0433      2.00000
    100      -6.0429      2.00000
    101      -6.0426      2.00000
    102      -6.0424      2.00000
    103      -5.6794      2.00000
    104      -5.4690      2.00000
    105      -5.4687      2.00000
    106      -5.4282      2.00000
    107      -5.4214      2.00000
    108      -5.3792      2.00000
    109      -5.3789      2.00000
    110      -5.3786      2.00000
    111      -5.3784      2.00000
    112      -5.1134      2.00000
    113      -5.1133      2.00000
    114      -5.1133      2.00000
    115      -5.1132      2.00000
    116      -5.0740      2.00000
    117      -5.0078      2.00000
    118      -5.0074      2.00000
    119      -4.8538      2.00000
    120      -4.8533      2.00000
    121      -4.8513      2.00000
    122      -4.8500      2.00000
    123      -4.6889      2.00000
    124      -4.6807      2.00000
    125      -4.6800      2.00000
    126      -4.6789      2.00000
    127      -4.6787      2.00000
    128      -4.6522      2.00000
    129      -4.6520      2.00000
    130      -4.6506      2.00000
    131      -4.6504      2.00000
    132      -4.5005      2.00000
    133      -4.3834      2.00000
    134      -4.3831      2.00000
    135      -4.3401      2.00000
    136      -4.3396      2.00000
    137      -4.3082      2.00000
    138      -4.1423      2.00000
    139      -4.1405      2.00000
    140      -4.1206      2.00000
    141      -4.0769      2.00000
    142      -4.0769      2.00000
    143      -4.0219      2.00000
    144      -3.9956      2.00000
    145      -3.8875      2.00000
    146      -3.7313      2.00000
    147      -3.7301      2.00000
    148      -3.5887      2.00000
    149      -3.5884      2.00000
    150      -3.4033      2.00000
    151      -3.4012      2.00000
    152      -3.3911      2.00000
    153      -3.3877      2.00000
    154      -3.3873      2.00000
    155      -3.3869      2.00000
    156      -3.3862      2.00000
    157      -3.3552      2.00000
    158      -3.3449      2.00000
    159      -3.3445      2.00000
    160      -3.3442      2.00000
    161      -3.3434      2.00000
    162      -3.3229      2.00000
    163      -3.1011      2.00000
    164      -3.0831      2.00000
    165      -3.0808      2.00000
    166      -2.9129      2.00000
    167      -2.9121      2.00000
    168      -2.8378      2.00000
    169      -2.8377      2.00000
    170      -2.8333      2.00000
    171      -2.8329      2.00000
    172      -2.6713      2.00000
    173      -2.6709      2.00000
    174      -2.6642      2.00000
    175      -2.6623      2.00000
    176      -2.6388      2.00000
    177      -2.5640      2.00000
    178      -2.5181      2.00000
    179      -2.4992      2.00000
    180      -2.4983      2.00000
    181      -2.4731      2.00000
    182      -2.4390      2.00000
    183      -2.4387      2.00000
    184      -2.4320      2.00000
    185      -2.4305      2.00000
    186      -2.4300      2.00000
    187      -2.4212      2.00000
    188      -2.4197      2.00000
    189      -2.4195      2.00000
    190      -2.4186      2.00000
    191      -2.4135      2.00000
    192      -2.3221      2.00000
    193      -2.3203      2.00000
    194      -2.3199      2.00000
    195      -2.3190      2.00000
    196      -2.3024      2.00000
    197      -2.1062      2.00000
    198      -2.1053      2.00000
    199      -2.0845      2.00000
    200      -2.0825      2.00000
    201      -2.0812      2.00000
    202      -2.0453      2.00000
    203      -1.9670      2.00000
    204      -1.9669      2.00000
    205      -1.9664      2.00000
    206      -1.9662      2.00000
    207      -1.9476      2.00000
    208      -1.8587      2.00000
    209      -1.8584      2.00000
    210      -1.8579      2.00000
    211      -1.8572      2.00000
    212      -1.7692      2.00000
    213      -1.7691      2.00000
    214      -1.6679      2.00000
    215      -1.6656      2.00000
    216      -1.6334      2.00000
    217      -1.5992      2.00000
    218      -1.5245      2.00000
    219      -1.4495      2.00000
    220      -1.4494      2.00000
    221      -1.2853      2.00000
    222      -1.2850      2.00000
    223      -1.2847      2.00000
    224      -1.2790      2.00000
    225      -1.2520      2.00000
    226      -1.2518      2.00000
    227      -1.2148      2.00000
    228      -1.0967      2.00000
    229      -1.0966      2.00000
    230      -1.0957      2.00000
    231      -1.0952      2.00000
    232      -1.0688      2.00000
    233      -1.0680      2.00000
    234      -1.0465      2.00000
    235      -1.0459      2.00000
    236      -1.0456      2.00000
    237      -1.0451      2.00000
    238      -0.9355      2.00000
    239      -0.9145      2.00000
    240      -0.9141      2.00000
    241      -0.8932      2.00000
    242      -0.8878      2.00000
    243      -0.8859      2.00000
    244      -0.7968      2.00000
    245      -0.7965      2.00000
    246      -0.6056      2.00000
    247      -0.5958      2.00000
    248      -0.5031      2.00000
    249      -0.5028      2.00000
    250      -0.4664      2.00000
    251      -0.4655      2.00000
    252      -0.4439      2.00000
    253      -0.4435      2.00000
    254      -0.4432      2.00000
    255      -0.4429      2.00000
    256      -0.4314      2.00000
    257      -0.3490      2.00000
    258      -0.3483      2.00000
    259      -0.2920      2.00000
    260      -0.2910      2.00000
    261      -0.2384      2.00000
    262      -0.2373      2.00000
    263      -0.2365      2.00000
    264      -0.2362      2.00000
    265      -0.1022      2.00000
    266      -0.1020      2.00000
    267      -0.0193      2.00000
    268       0.0185      2.00000
    269       0.0193      2.00000
    270       0.0819      2.00000
    271       0.1147      2.00000
    272       0.1161      2.00000
    273       0.1171      2.00000
    274       0.1173      2.00000
    275       0.1634      2.00000
    276       0.1636      2.00000
    277       0.2684      2.00000
    278       0.2690      2.00000
    279       0.3568      2.00000
    280       0.3569      2.00000
    281       0.4307      2.00000
    282       0.4315      2.00000
    283       0.5021      2.00000
    284       0.5030      2.00000
    285       0.5094      2.00000
    286       0.5102      2.00000
    287       0.5775      2.00000
    288       0.6894      2.00000
    289       0.7818      2.00000
    290       0.7825      2.00000
    291       0.7927      2.00000
    292       0.7934      2.00000
    293       0.8988      2.00000
    294       1.0152      2.00000
    295       1.3075      2.00000
    296       1.4365      2.00000
    297       1.4730      2.00000
    298       2.0936      2.00162
    299       2.3182      0.55004
    300       2.4536     -0.03943
    301       2.4541     -0.04007
    302       2.5351     -0.06615
    303       2.5362     -0.06580
    304       2.5375     -0.06538
    305       2.5376     -0.06535
    306       2.5974     -0.03947
    307       2.8086     -0.00078
    308       2.8970     -0.00007
    309       2.8975     -0.00007
    310       3.0062     -0.00000
    311       3.1033     -0.00000
    312       3.1042     -0.00000
    313       3.2009     -0.00000
    314       3.2018     -0.00000
    315       3.2123     -0.00000
    316       3.2128     -0.00000
    317       3.2884     -0.00000
    318       3.2890     -0.00000
    319       3.2894     -0.00000
    320       3.2900     -0.00000
    321       3.2907     -0.00000
    322       3.3564     -0.00000
    323       3.3565     -0.00000
    324       3.3795     -0.00000
    325       3.3799     -0.00000
    326       3.4137     -0.00000
    327       3.4143     -0.00000
    328       3.4860     -0.00000
    329       3.4877     -0.00000
    330       3.4888     -0.00000
    331       3.4894     -0.00000
    332       3.4900     -0.00000
    333       3.4904     -0.00000
    334       3.5655     -0.00000
    335       3.5658     -0.00000
    336       3.5662     -0.00000
    337       3.5664     -0.00000
    338       3.6393     -0.00000
    339       3.6403     -0.00000
    340       3.6437     -0.00000
    341       3.6445     -0.00000
    342       3.8947     -0.00000
    343       3.8957     -0.00000
    344       4.0159     -0.00000
    345       4.0447     -0.00000
    346       4.0452     -0.00000
    347       4.0457     -0.00000
    348       4.0460     -0.00000
    349       4.1359     -0.00000
    350       4.1361     -0.00000
    351       4.1389     -0.00000
    352       4.1392     -0.00000
    353       4.1495     -0.00000
    354       4.1727     -0.00000
    355       4.3696     -0.00000
    356       4.3697     -0.00000
    357       4.3699     -0.00000
    358       4.3710     -0.00000
    359       4.3769     -0.00000
    360       4.3983     -0.00000
    361       4.4314     -0.00000
    362       4.4318     -0.00000
    363       4.4698     -0.00000
    364       4.4699     -0.00000
    365       4.5423     -0.00000
    366       4.6052     -0.00000
    367       4.7368     -0.00000
    368       4.7371     -0.00000
    369       4.7573     -0.00000
    370       4.7577     -0.00000
    371       4.8068     -0.00000
    372       4.8392     -0.00000
    373       4.8399     -0.00000
    374       4.9139     -0.00000
    375       4.9537     -0.00000
    376       4.9542     -0.00000
    377       4.9549     -0.00000
    378       4.9553     -0.00000
    379       4.9849     -0.00000
    380       4.9855     -0.00000
    381       5.0616     -0.00000
    382       5.0619     -0.00000
    383       5.0852     -0.00000
    384       5.0855     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3553      2.00000
      2     -19.3526      2.00000
      3     -19.3514      2.00000
      4     -19.3484      2.00000
      5     -19.3339      2.00000
      6     -19.3309      2.00000
      7     -19.3301      2.00000
      8     -19.3296      2.00000
      9     -19.3291      2.00000
     10     -19.3263      2.00000
     11     -19.3261      2.00000
     12     -19.3248      2.00000
     13     -18.7175      2.00000
     14     -18.7154      2.00000
     15     -18.7138      2.00000
     16     -18.7121      2.00000
     17     -18.7106      2.00000
     18     -18.7100      2.00000
     19     -18.7091      2.00000
     20     -18.7073      2.00000
     21     -18.6866      2.00000
     22     -18.6854      2.00000
     23     -18.6844      2.00000
     24     -18.6828      2.00000
     25     -15.4790      2.00000
     26     -15.2290      2.00000
     27     -10.5657      2.00000
     28     -10.4984      2.00000
     29      -9.7064      2.00000
     30      -9.7059      2.00000
     31      -9.3858      2.00000
     32      -9.3847      2.00000
     33      -9.2659      2.00000
     34      -9.2655      2.00000
     35      -9.2654      2.00000
     36      -9.2650      2.00000
     37      -8.9817      2.00000
     38      -8.9808      2.00000
     39      -8.9804      2.00000
     40      -8.9799      2.00000
     41      -8.9495      2.00000
     42      -8.9484      2.00000
     43      -8.7742      2.00000
     44      -8.6280      2.00000
     45      -8.6268      2.00000
     46      -8.6266      2.00000
     47      -8.6258      2.00000
     48      -8.4728      2.00000
     49      -8.4718      2.00000
     50      -8.2762      2.00000
     51      -8.2756      2.00000
     52      -8.2751      2.00000
     53      -8.2744      2.00000
     54      -8.1375      2.00000
     55      -8.0102      2.00000
     56      -8.0097      2.00000
     57      -8.0095      2.00000
     58      -8.0092      2.00000
     59      -7.9542      2.00000
     60      -7.9529      2.00000
     61      -7.9523      2.00000
     62      -7.9518      2.00000
     63      -7.9242      2.00000
     64      -7.9232      2.00000
     65      -7.6855      2.00000
     66      -7.6848      2.00000
     67      -7.6846      2.00000
     68      -7.6842      2.00000
     69      -7.6444      2.00000
     70      -7.6438      2.00000
     71      -7.6433      2.00000
     72      -7.6430      2.00000
     73      -7.2722      2.00000
     74      -7.2718      2.00000
     75      -7.2708      2.00000
     76      -7.2696      2.00000
     77      -7.2516      2.00000
     78      -7.2509      2.00000
     79      -7.2217      2.00000
     80      -7.2213      2.00000
     81      -7.2205      2.00000
     82      -7.2195      2.00000
     83      -7.2123      2.00000
     84      -7.2102      2.00000
     85      -7.2088      2.00000
     86      -7.2074      2.00000
     87      -6.5319      2.00000
     88      -6.5313      2.00000
     89      -6.5176      2.00000
     90      -6.5170      2.00000
     91      -6.0880      2.00000
     92      -6.0874      2.00000
     93      -6.0863      2.00000
     94      -6.0857      2.00000
     95      -6.0842      2.00000
     96      -6.0821      2.00000
     97      -6.0779      2.00000
     98      -5.9947      2.00000
     99      -5.9929      2.00000
    100      -5.9914      2.00000
    101      -5.9891      2.00000
    102      -5.9140      2.00000
    103      -5.9137      2.00000
    104      -5.4720      2.00000
    105      -5.4700      2.00000
    106      -5.3195      2.00000
    107      -5.3192      2.00000
    108      -5.3102      2.00000
    109      -5.3099      2.00000
    110      -4.9850      2.00000
    111      -4.9845      2.00000
    112      -4.9841      2.00000
    113      -4.9836      2.00000
    114      -4.8386      2.00000
    115      -4.8360      2.00000
    116      -4.7983      2.00000
    117      -4.7978      2.00000
    118      -4.7971      2.00000
    119      -4.7962      2.00000
    120      -4.6878      2.00000
    121      -4.5394      2.00000
    122      -4.5390      2.00000
    123      -4.5384      2.00000
    124      -4.5379      2.00000
    125      -4.3222      2.00000
    126      -4.3217      2.00000
    127      -4.3209      2.00000
    128      -4.3201      2.00000
    129      -4.3093      2.00000
    130      -4.2743      2.00000
    131      -4.2716      2.00000
    132      -4.2333      2.00000
    133      -4.2320      2.00000
    134      -4.2313      2.00000
    135      -4.2310      2.00000
    136      -4.1251      2.00000
    137      -4.0220      2.00000
    138      -3.9229      2.00000
    139      -3.9208      2.00000
    140      -3.9196      2.00000
    141      -3.9183      2.00000
    142      -3.8885      2.00000
    143      -3.6329      2.00000
    144      -3.6311      2.00000
    145      -3.5515      2.00000
    146      -3.5505      2.00000
    147      -3.5502      2.00000
    148      -3.5494      2.00000
    149      -3.2855      2.00000
    150      -3.2839      2.00000
    151      -3.2833      2.00000
    152      -3.2825      2.00000
    153      -3.2009      2.00000
    154      -3.1951      2.00000
    155      -3.1800      2.00000
    156      -3.1742      2.00000
    157      -3.0942      2.00000
    158      -3.0830      2.00000
    159      -3.0821      2.00000
    160      -3.0812      2.00000
    161      -3.0802      2.00000
    162      -2.9888      2.00000
    163      -2.9884      2.00000
    164      -2.9876      2.00000
    165      -2.9873      2.00000
    166      -2.9446      2.00000
    167      -2.9442      2.00000
    168      -2.9431      2.00000
    169      -2.9423      2.00000
    170      -2.8881      2.00000
    171      -2.8877      2.00000
    172      -2.8872      2.00000
    173      -2.8871      2.00000
    174      -2.8652      2.00000
    175      -2.8640      2.00000
    176      -2.7587      2.00000
    177      -2.7568      2.00000
    178      -2.7287      2.00000
    179      -2.7264      2.00000
    180      -2.6046      2.00000
    181      -2.6043      2.00000
    182      -2.4738      2.00000
    183      -2.4477      2.00000
    184      -2.4465      2.00000
    185      -2.4143      2.00000
    186      -2.3394      2.00000
    187      -2.3385      2.00000
    188      -2.3367      2.00000
    189      -2.3364      2.00000
    190      -2.3141      2.00000
    191      -2.3131      2.00000
    192      -2.3123      2.00000
    193      -2.3120      2.00000
    194      -2.1695      2.00000
    195      -2.1679      2.00000
    196      -2.1663      2.00000
    197      -2.1660      2.00000
    198      -2.1449      2.00000
    199      -2.1439      2.00000
    200      -2.1418      2.00000
    201      -2.1404      2.00000
    202      -2.1355      2.00000
    203      -2.1344      2.00000
    204      -2.1327      2.00000
    205      -2.1320      2.00000
    206      -2.0854      2.00000
    207      -2.0351      2.00000
    208      -2.0341      2.00000
    209      -1.9479      2.00000
    210      -1.9204      2.00000
    211      -1.9204      2.00000
    212      -1.8789      2.00000
    213      -1.8785      2.00000
    214      -1.8779      2.00000
    215      -1.8772      2.00000
    216      -1.7201      2.00000
    217      -1.7197      2.00000
    218      -1.7189      2.00000
    219      -1.7180      2.00000
    220      -1.6554      2.00000
    221      -1.6545      2.00000
    222      -1.6238      2.00000
    223      -1.6236      2.00000
    224      -1.6229      2.00000
    225      -1.6224      2.00000
    226      -1.6099      2.00000
    227      -1.6094      2.00000
    228      -1.5233      2.00000
    229      -1.5104      2.00000
    230      -1.5102      2.00000
    231      -1.5100      2.00000
    232      -1.5097      2.00000
    233      -1.3029      2.00000
    234      -1.3017      2.00000
    235      -1.2812      2.00000
    236      -1.1980      2.00000
    237      -1.1975      2.00000
    238      -1.1971      2.00000
    239      -1.1968      2.00000
    240      -1.1265      2.00000
    241      -1.1258      2.00000
    242      -1.0209      2.00000
    243      -1.0202      2.00000
    244      -1.0118      2.00000
    245      -1.0112      2.00000
    246      -0.9791      2.00000
    247      -0.9785      2.00000
    248      -0.9651      2.00000
    249      -0.9638      2.00000
    250      -0.9636      2.00000
    251      -0.9629      2.00000
    252      -0.9304      2.00000
    253      -0.6302      2.00000
    254      -0.6294      2.00000
    255      -0.5699      2.00000
    256      -0.5697      2.00000
    257      -0.5696      2.00000
    258      -0.5693      2.00000
    259      -0.5198      2.00000
    260      -0.5194      2.00000
    261      -0.5188      2.00000
    262      -0.5186      2.00000
    263      -0.5015      2.00000
    264      -0.5010      2.00000
    265      -0.5009      2.00000
    266      -0.5006      2.00000
    267      -0.3771      2.00000
    268      -0.3762      2.00000
    269      -0.2527      2.00000
    270      -0.2518      2.00000
    271      -0.2516      2.00000
    272      -0.2510      2.00000
    273      -0.1555      2.00000
    274      -0.1547      2.00000
    275      -0.0912      2.00000
    276      -0.0898      2.00000
    277      -0.0615      2.00000
    278      -0.0610      2.00000
    279       0.0263      2.00000
    280       0.0273      2.00000
    281       0.0275      2.00000
    282       0.0292      2.00000
    283       0.1069      2.00000
    284       0.1081      2.00000
    285       0.1085      2.00000
    286       0.1090      2.00000
    287       0.4332      2.00000
    288       0.4339      2.00000
    289       0.4340      2.00000
    290       0.4350      2.00000
    291       0.6061      2.00000
    292       0.6068      2.00000
    293       0.6070      2.00000
    294       0.6071      2.00000
    295       0.6537      2.00000
    296       0.6549      2.00000
    297       1.4681      2.00000
    298       2.1041      1.97662
    299       2.5047     -0.07085
    300       2.5055     -0.07088
    301       2.7693     -0.00200
    302       2.7696     -0.00199
    303       3.0210     -0.00000
    304       3.0224     -0.00000
    305       3.3200     -0.00000
    306       3.3207     -0.00000
    307       3.3273     -0.00000
    308       3.3278     -0.00000
    309       3.3281     -0.00000
    310       3.3283     -0.00000
    311       3.4276     -0.00000
    312       3.4276     -0.00000
    313       3.4279     -0.00000
    314       3.4281     -0.00000
    315       3.6498     -0.00000
    316       3.6500     -0.00000
    317       3.6706     -0.00000
    318       3.6711     -0.00000
    319       3.6714     -0.00000
    320       3.6721     -0.00000
    321       3.7020     -0.00000
    322       3.7027     -0.00000
    323       3.7038     -0.00000
    324       3.7053     -0.00000
    325       3.7845     -0.00000
    326       3.7846     -0.00000
    327       3.7863     -0.00000
    328       3.7867     -0.00000
    329       4.0731     -0.00000
    330       4.0736     -0.00000
    331       4.0745     -0.00000
    332       4.0746     -0.00000
    333       4.1188     -0.00000
    334       4.1206     -0.00000
    335       4.2155     -0.00000
    336       4.2161     -0.00000
    337       4.2289     -0.00000
    338       4.2290     -0.00000
    339       4.4039     -0.00000
    340       4.4051     -0.00000
    341       4.4063     -0.00000
    342       4.4071     -0.00000
    343       4.5009     -0.00000
    344       4.5016     -0.00000
    345       4.5020     -0.00000
    346       4.5027     -0.00000
    347       4.5043     -0.00000
    348       4.5049     -0.00000
    349       4.5549     -0.00000
    350       4.5553     -0.00000
    351       4.5557     -0.00000
    352       4.5569     -0.00000
    353       4.5982     -0.00000
    354       4.5992     -0.00000
    355       4.8337     -0.00000
    356       4.8348     -0.00000
    357       4.8351     -0.00000
    358       4.8354     -0.00000
    359       4.9624     -0.00000
    360       4.9624     -0.00000
    361       5.0032     -0.00000
    362       5.0033     -0.00000
    363       5.0037     -0.00000
    364       5.0038     -0.00000
    365       5.0083     -0.00000
    366       5.0090     -0.00000
    367       5.1366     -0.00000
    368       5.1370     -0.00000
    369       5.1377     -0.00000
    370       5.1379     -0.00000
    371       5.1567     -0.00000
    372       5.1584     -0.00000
    373       5.3240     -0.00000
    374       5.3247     -0.00000
    375       5.3673     -0.00000
    376       5.3680     -0.00000
    377       5.3683     -0.00000
    378       5.3689     -0.00000
    379       5.4233     -0.00000
    380       5.4244     -0.00000
    381       5.4251     -0.00000
    382       5.4263     -0.00000
    383       5.6584     -0.00000
    384       5.6587     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.930  26.414  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 26.414  36.861  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   4.255   0.000   0.000   7.933   0.000   0.000
  0.000   0.000   0.000   4.255   0.000   0.000   7.933   0.000
 -0.000  -0.000   0.000   0.000   4.255   0.000   0.000   7.933
 -0.000  -0.000   7.933   0.000   0.000  14.801   0.000   0.000
  0.000   0.000   0.000   7.933   0.000   0.000  14.801   0.000
 -0.000  -0.000   0.000   0.000   7.933   0.000   0.000  14.800
 total augmentation occupancy for first ion, spin component:           1
  5.523  -2.060   0.001  -0.002  -0.000  -0.001   0.001   0.000
 -2.060   0.881   0.001  -0.002  -0.000   0.000   0.000  -0.000
  0.001   0.001   2.901  -0.003   0.000  -0.649   0.000  -0.000
 -0.002  -0.002  -0.003   2.892  -0.000   0.000  -0.648   0.000
 -0.000  -0.000   0.000  -0.000   2.935  -0.000   0.000  -0.653
 -0.001   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
  0.001   0.000   0.000  -0.648   0.000  -0.000   0.153  -0.000
  0.000  -0.000  -0.000   0.000  -0.653   0.000  -0.000   0.154


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   262.35101   262.35101   262.35101
  Ewald   23737.84325-33658.11277 23901.42443    42.62369   -48.06895    95.47641
  Hartree 30575.94248-24498.19687 29695.93638    28.60585   -45.61643    70.05822
  E(xc)   -2173.66442 -2177.04714 -2170.85900     0.05281     0.01599     0.05885
  Local  -61734.96726 50649.29080-60938.28691   -69.28215    94.22199  -163.91280
  n-local  2966.35118  2971.74720  2980.92840     0.32529     0.15005     0.45863
  augment  -398.42410  -385.42392  -397.50717    -0.06989    -0.02013    -0.05800
  Kinetic  6758.86692  6813.75933  6615.34464    -1.91381    -0.72858    -2.14116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -5.7009428    -21.6323557    -50.6682316      0.3417932     -0.0460563     -0.0598636
  in kB       -2.5287465     -9.5953856    -22.4747239      0.1516080     -0.0204290     -0.0265535
  external PRESSURE =     -11.5329520 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3612.04
      direct lattice vectors                 reciprocal lattice vectors
     7.733860000  0.000000000  0.000000000     0.129301539  0.000000000  0.000000000
     0.000000000 28.467720000  0.000000000     0.000000000  0.035127506  0.000000000
     0.000000000  0.000000000 16.406010000     0.000000000  0.000000000  0.060953273

  length of vectors
     7.733860000 28.467720000 16.406010000     0.129301539  0.035127506  0.060953273


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.657E-02 0.277E+02 0.172E+01   0.677E-02 -.276E+02 -.175E+01   0.182E-02 -.501E-01 0.626E-01   0.203E-04 0.103E-03 0.365E-04
   -.111E-01 -.160E+02 0.177E+01   0.101E-01 0.159E+02 -.173E+01   0.125E-02 0.577E-01 -.650E-01   0.296E-04 0.781E-04 -.228E-04
   -.193E-02 0.276E+02 0.160E+01   0.147E-02 -.276E+02 -.156E+01   0.187E-02 -.539E-01 -.720E-01   -.115E-04 0.627E-04 0.105E-03
   -.637E-02 -.164E+02 0.877E+00   0.621E-02 0.163E+02 -.910E+00   0.856E-03 0.604E-01 0.659E-01   -.107E-04 0.436E-04 -.477E-04
   0.135E+01 -.148E+03 -.358E+02   -.135E+01 0.147E+03 0.371E+02   0.619E-04 0.139E+01 -.131E+01   0.248E-04 0.294E-03 -.484E-03
   0.242E+01 0.164E+03 0.590E+02   -.239E+01 -.162E+03 -.604E+02   -.274E-01 -.136E+01 0.135E+01   0.235E-03 -.718E-03 0.109E-03
   0.200E+01 -.142E+03 0.655E+02   -.199E+01 0.141E+03 -.668E+02   -.378E-02 0.138E+01 0.131E+01   0.174E-03 -.239E-03 -.830E-04
   0.247E+01 0.167E+03 -.473E+02   -.249E+01 -.166E+03 0.486E+02   0.174E-01 -.138E+01 -.132E+01   0.329E-04 -.210E-03 0.390E-03
   0.927E-01 0.109E+03 0.658E+01   -.760E-01 -.109E+03 -.709E+01   -.117E-01 0.285E+00 0.511E+00   0.431E-04 -.198E-03 0.263E-03
   0.139E+00 -.100E+03 0.400E+01   -.111E+00 0.101E+03 -.347E+01   -.276E-01 -.309E+00 -.532E+00   0.847E-04 0.176E-03 -.160E-03
   0.169E+00 0.107E+03 0.186E+01   -.147E+00 -.107E+03 -.133E+01   -.234E-01 0.328E+00 -.526E+00   -.677E-04 0.486E-04 -.185E-03
   0.189E+00 -.103E+03 0.507E+01   -.168E+00 0.103E+03 -.560E+01   -.172E-01 -.305E+00 0.533E+00   0.838E-04 0.138E-03 0.173E-03
   -.527E-01 -.586E+02 0.353E+01   0.427E-01 0.585E+02 -.350E+01   0.825E-02 0.690E-01 0.229E-02   0.431E-04 -.715E-04 0.456E-04
   0.414E-01 0.715E+02 0.212E+01   -.424E-01 -.714E+02 -.217E+01   0.636E-02 -.663E-01 0.522E-02   0.222E-04 0.794E-04 0.158E-04
   -.107E-01 -.570E+02 0.352E+01   0.436E-02 0.569E+02 -.355E+01   0.521E-02 0.562E-01 -.134E-01   0.407E-04 -.154E-04 -.224E-04
   0.203E-01 0.721E+02 0.100E+01   -.329E-01 -.720E+02 -.961E+00   0.153E-01 -.675E-01 -.435E-02   -.133E-04 0.429E-04 -.139E-03
   -.924E-02 0.276E+02 -.827E+00   0.872E-02 -.276E+02 0.796E+00   0.284E-02 -.587E-01 0.636E-01   0.128E-05 0.428E-04 0.891E-04
   -.135E-01 -.140E+02 0.200E+00   0.145E-01 0.140E+02 -.169E+00   0.179E-03 0.594E-01 -.611E-01   0.214E-04 -.103E-03 0.255E-04
   -.110E-01 0.277E+02 -.144E+01   0.925E-02 -.277E+02 0.147E+01   0.283E-02 -.624E-01 -.637E-01   0.207E-05 0.526E-04 0.462E-05
   -.433E-02 -.143E+02 0.118E+01   0.368E-02 0.143E+02 -.122E+01   0.786E-03 0.609E-01 0.706E-01   0.129E-04 -.187E-05 0.129E-05
   0.271E+00 -.131E+03 -.578E+02   -.280E+00 0.129E+03 0.591E+02   0.792E-02 0.139E+01 -.132E+01   0.134E-03 0.658E-03 0.527E-03
   0.199E+01 0.150E+03 0.517E+02   -.197E+01 -.148E+03 -.530E+02   -.990E-02 -.140E+01 0.133E+01   0.134E-03 -.171E-03 -.131E-03
   0.157E+01 -.140E+03 0.386E+02   -.156E+01 0.138E+03 -.399E+02   -.134E-01 0.138E+01 0.130E+01   0.256E-03 0.847E-03 0.120E-03
   0.210E+01 0.152E+03 -.467E+02   -.209E+01 -.151E+03 0.480E+02   -.992E-02 -.140E+01 -.132E+01   -.559E-04 0.808E-04 -.322E-03
   0.169E+00 0.105E+03 -.726E-01   -.141E+00 -.105E+03 -.451E+00   -.285E-01 0.298E+00 0.525E+00   -.285E-04 0.344E-03 0.191E-03
   -.138E+00 -.888E+02 -.121E+01   0.163E+00 0.891E+02 0.175E+01   -.259E-01 -.320E+00 -.540E+00   0.164E-03 -.132E-03 -.169E-03
   0.129E+00 0.106E+03 -.585E+01   -.108E+00 -.107E+03 0.637E+01   -.196E-01 0.327E+00 -.514E+00   -.226E-06 0.376E-03 -.138E-03
   0.152E+00 -.908E+02 0.635E+01   -.123E+00 0.911E+02 -.690E+01   -.346E-01 -.305E+00 0.543E+00   0.584E-04 -.827E-04 -.808E-04
   -.803E-01 -.552E+02 -.169E+01   0.684E-01 0.551E+02 0.173E+01   0.916E-02 0.676E-01 0.226E-02   0.275E-04 -.107E-03 -.102E-03
   -.202E-01 0.690E+02 0.195E+00   0.506E-02 -.689E+02 -.234E+00   0.161E-01 -.603E-01 0.284E-02   0.125E-04 0.243E-03 -.304E-04
   -.108E-01 -.564E+02 -.289E+01   0.602E-02 0.563E+02 0.286E+01   0.544E-02 0.604E-01 -.624E-02   0.571E-04 -.950E-04 0.636E-04
   0.617E-01 0.693E+02 0.118E+01   -.578E-01 -.692E+02 -.114E+01   0.305E-02 -.732E-01 -.831E-02   0.246E-04 0.994E-04 0.419E-04
   -.745E-02 0.279E+02 -.987E+00   0.501E-02 -.278E+02 0.952E+00   0.345E-02 -.571E-01 0.762E-01   0.252E-04 0.543E-04 -.114E-03
   -.101E-01 -.157E+02 -.188E+01   0.937E-02 0.157E+02 0.192E+01   0.128E-02 0.605E-01 -.716E-01   0.205E-05 -.133E-03 -.919E-05
   -.259E-02 0.279E+02 -.685E-01   0.294E-02 -.278E+02 0.102E+00   0.224E-02 -.504E-01 -.726E-01   -.126E-04 0.941E-04 -.744E-04
   -.858E-02 -.151E+02 -.214E+01   0.804E-02 0.151E+02 0.211E+01   0.121E-02 0.577E-01 0.728E-01   -.408E-05 -.192E-03 0.323E-05
   0.204E+01 -.160E+03 -.606E+02   -.202E+01 0.158E+03 0.619E+02   -.922E-02 0.141E+01 -.130E+01   0.231E-04 0.635E-03 -.214E-03
   0.222E+01 0.163E+03 0.435E+02   -.221E+01 -.162E+03 -.448E+02   -.975E-02 -.138E+01 0.131E+01   0.516E-05 0.153E-03 0.251E-03
   0.233E+01 -.162E+03 0.505E+02   -.233E+01 0.161E+03 -.518E+02   -.676E-02 0.137E+01 0.131E+01   -.306E-04 0.295E-03 0.179E-03
   0.242E+01 0.159E+03 -.603E+02   -.239E+01 -.158E+03 0.617E+02   -.227E-01 -.139E+01 -.132E+01   -.101E-04 0.135E-03 0.734E-04
   0.222E+00 0.112E+03 -.329E+00   -.191E+00 -.112E+03 -.206E+00   -.271E-01 0.313E+00 0.537E+00   -.924E-05 0.276E-03 0.141E-03
   0.614E-01 -.992E+02 -.874E+01   -.405E-01 0.995E+02 0.929E+01   -.249E-01 -.318E+00 -.551E+00   0.474E-04 0.653E-04 -.859E-05
   0.188E+00 0.113E+03 -.222E+01   -.170E+00 -.113E+03 0.274E+01   -.205E-01 0.312E+00 -.522E+00   0.548E-06 0.135E-03 0.903E-04
   0.615E-01 -.958E+02 -.542E+01   -.402E-01 0.962E+02 0.487E+01   -.294E-01 -.318E+00 0.537E+00   0.207E-03 0.158E-03 0.680E-06
   -.111E-01 -.608E+02 -.230E+01   0.698E-02 0.608E+02 0.233E+01   0.410E-02 0.458E-01 0.236E-01   0.203E-04 -.105E-03 0.511E-04
   0.105E-01 0.715E+02 -.196E+01   -.177E-01 -.714E+02 0.193E+01   0.868E-02 -.658E-01 -.485E-02   -.371E-04 0.239E-03 -.276E-04
   -.335E-01 -.615E+02 -.196E+00   0.206E-01 0.614E+02 0.161E+00   0.105E-01 0.642E-01 -.173E-01   0.445E-04 -.138E-03 0.392E-04
   0.327E-03 0.708E+02 -.245E+01   -.838E-02 -.707E+02 0.249E+01   0.107E-01 -.978E-01 -.248E-02   -.403E-05 0.310E-03 0.261E-04
   0.985E-02 0.277E+02 0.172E+01   -.108E-01 -.276E+02 -.175E+01   0.253E-02 -.484E-01 0.636E-01   -.204E-04 0.126E-03 0.548E-04
   0.989E-02 -.160E+02 0.177E+01   -.106E-01 0.159E+02 -.173E+01   0.987E-03 0.585E-01 -.647E-01   -.215E-04 0.799E-04 -.321E-04
   0.437E-02 0.276E+02 0.160E+01   -.551E-02 -.275E+02 -.156E+01   0.266E-02 -.525E-01 -.700E-01   0.115E-04 0.715E-04 0.899E-04
   0.636E-02 -.164E+02 0.879E+00   -.622E-02 0.163E+02 -.911E+00   0.711E-03 0.591E-01 0.656E-01   0.146E-04 0.527E-04 -.270E-04
   0.354E+01 -.149E+03 -.362E+02   -.355E+01 0.148E+03 0.375E+02   0.324E-03 0.139E+01 -.131E+01   -.103E-03 -.679E-04 -.441E-03
   0.309E+01 0.164E+03 0.593E+02   -.306E+01 -.163E+03 -.606E+02   -.344E-01 -.139E+01 0.134E+01   -.199E-03 -.171E-03 0.698E-04
   0.312E+01 -.139E+03 0.662E+02   -.310E+01 0.137E+03 -.675E+02   -.239E-01 0.139E+01 0.134E+01   0.164E-03 -.170E-03 -.239E-03
   0.268E+01 0.167E+03 -.472E+02   -.268E+01 -.166E+03 0.486E+02   -.171E-02 -.140E+01 -.134E+01   0.233E-03 -.208E-03 0.343E-03
   0.292E+00 0.109E+03 0.656E+01   -.280E+00 -.109E+03 -.708E+01   -.126E-01 0.312E+00 0.519E+00   0.117E-04 -.152E-03 0.129E-03
   0.448E+00 -.100E+03 0.397E+01   -.420E+00 0.101E+03 -.344E+01   -.292E-01 -.316E+00 -.536E+00   0.111E-03 0.245E-03 -.937E-04
   0.249E+00 0.106E+03 0.186E+01   -.228E+00 -.107E+03 -.133E+01   -.156E-01 0.320E+00 -.536E+00   -.159E-04 0.866E-04 -.196E-03
   0.349E+00 -.103E+03 0.510E+01   -.324E+00 0.103E+03 -.564E+01   -.258E-01 -.308E+00 0.545E+00   0.104E-03 0.116E-03 0.192E-03
   0.456E-01 -.586E+02 0.355E+01   -.554E-01 0.585E+02 -.351E+01   0.782E-02 0.754E-01 -.206E-02   0.177E-04 -.521E-04 0.889E-04
   0.111E+00 0.715E+02 0.212E+01   -.108E+00 -.714E+02 -.216E+01   0.429E-02 -.643E-01 0.751E-02   -.191E-04 0.165E-04 -.299E-04
   0.296E-01 -.569E+02 0.351E+01   -.366E-01 0.568E+02 -.355E+01   0.615E-02 0.649E-01 -.385E-02   0.169E-04 -.253E-05 -.837E-04
   0.186E-01 0.721E+02 0.100E+01   -.352E-01 -.720E+02 -.960E+00   0.167E-01 -.555E-01 -.673E-03   0.109E-04 0.378E-04 -.173E-04
   0.108E-01 0.276E+02 -.828E+00   -.104E-01 -.276E+02 0.798E+00   0.202E-02 -.617E-01 0.640E-01   -.136E-05 0.420E-04 0.829E-04
   0.147E-01 -.140E+02 0.200E+00   -.151E-01 0.140E+02 -.167E+00   0.110E-02 0.549E-01 -.626E-01   -.113E-04 -.104E-03 0.187E-04
   0.879E-02 0.277E+02 -.144E+01   -.110E-01 -.277E+02 0.147E+01   0.339E-02 -.593E-01 -.641E-01   -.235E-05 0.455E-04 0.203E-04
   0.327E-02 -.143E+02 0.119E+01   -.461E-02 0.142E+02 -.122E+01   0.136E-02 0.640E-01 0.676E-01   -.886E-05 -.214E-04 0.241E-04
   0.484E+01 -.134E+03 -.580E+02   -.483E+01 0.132E+03 0.593E+02   -.878E-02 0.139E+01 -.130E+01   0.697E-04 0.843E-03 0.358E-03
   0.324E+01 0.151E+03 0.515E+02   -.324E+01 -.149E+03 -.528E+02   -.816E-02 -.139E+01 0.134E+01   -.121E-03 -.302E-04 -.167E-03
   0.372E+01 -.136E+03 0.375E+02   -.371E+01 0.134E+03 -.388E+02   -.165E-01 0.139E+01 0.135E+01   -.451E-04 0.101E-02 0.121E-03
   0.294E+01 0.151E+03 -.468E+02   -.292E+01 -.150E+03 0.481E+02   -.207E-01 -.140E+01 -.132E+01   0.287E-03 0.165E-03 -.224E-03
   0.428E+00 0.105E+03 -.112E-01   -.401E+00 -.105E+03 -.502E+00   -.300E-01 0.294E+00 0.516E+00   0.144E-04 0.324E-03 0.128E-03
   0.645E+00 -.891E+02 -.125E+01   -.627E+00 0.894E+02 0.180E+01   -.256E-01 -.327E+00 -.549E+00   0.206E-03 0.918E-04 -.912E-04
   0.432E+00 0.106E+03 -.585E+01   -.404E+00 -.107E+03 0.637E+01   -.287E-01 0.335E+00 -.522E+00   0.325E-04 0.446E-03 -.160E-03
   0.397E+00 -.901E+02 0.654E+01   -.374E+00 0.904E+02 -.707E+01   -.214E-01 -.297E+00 0.529E+00   0.312E-04 -.314E-04 -.289E-04
   0.840E-01 -.552E+02 -.173E+01   -.930E-01 0.552E+02 0.176E+01   0.871E-02 0.530E-01 0.111E-01   0.577E-04 -.102E-03 -.458E-04
   0.459E-01 0.690E+02 0.136E+00   -.614E-01 -.690E+02 -.184E+00   0.162E-01 -.737E-01 0.144E-01   -.119E-04 0.251E-03 -.599E-04
   0.526E-01 -.562E+02 -.292E+01   -.591E-01 0.562E+02 0.288E+01   0.572E-02 0.635E-01 -.708E-03   0.204E-04 -.879E-04 0.241E-04
   0.939E-01 0.692E+02 0.117E+01   -.936E-01 -.691E+02 -.112E+01   0.491E-02 -.602E-01 -.261E-02   -.476E-04 0.860E-04 0.945E-04
   0.556E-02 0.279E+02 -.984E+00   -.771E-02 -.279E+02 0.950E+00   0.309E-02 -.575E-01 0.751E-01   -.237E-04 0.709E-04 -.881E-04
   0.105E-01 -.157E+02 -.188E+01   -.108E-01 0.157E+02 0.192E+01   0.775E-03 0.613E-01 -.701E-01   0.474E-05 -.127E-03 -.275E-04
   0.527E-02 0.279E+02 -.674E-01   -.464E-02 -.278E+02 0.998E-01   0.220E-02 -.504E-01 -.728E-01   0.125E-04 0.126E-03 -.122E-03
   0.989E-02 -.151E+02 -.214E+01   -.942E-02 0.150E+02 0.211E+01   0.471E-03 0.586E-01 0.726E-01   0.104E-04 -.200E-03 0.385E-05
   0.297E+01 -.160E+03 -.601E+02   -.297E+01 0.159E+03 0.614E+02   -.834E-02 0.137E+01 -.131E+01   0.736E-04 0.700E-03 -.251E-03
   0.290E+01 0.163E+03 0.434E+02   -.290E+01 -.162E+03 -.447E+02   -.700E-02 -.136E+01 0.133E+01   -.135E-04 0.954E-04 0.180E-03
   0.266E+01 -.162E+03 0.505E+02   -.267E+01 0.161E+03 -.518E+02   0.391E-02 0.139E+01 0.131E+01   0.683E-04 0.172E-03 0.374E-04
   0.299E+01 0.158E+03 -.606E+02   -.298E+01 -.157E+03 0.619E+02   -.883E-02 -.142E+01 -.135E+01   0.138E-03 0.252E-03 0.160E-03
   0.335E+00 0.112E+03 -.270E+00   -.311E+00 -.112E+03 -.255E+00   -.256E-01 0.303E+00 0.526E+00   -.771E-04 0.222E-03 0.166E-03
   0.403E+00 -.996E+02 -.872E+01   -.382E+00 0.999E+02 0.926E+01   -.266E-01 -.303E+00 -.539E+00   0.429E-05 0.217E-03 -.201E-04
   0.279E+00 0.113E+03 -.223E+01   -.259E+00 -.113E+03 0.275E+01   -.168E-01 0.309E+00 -.534E+00   0.513E-04 0.114E-03 0.435E-04
   0.419E+00 -.954E+02 -.557E+01   -.398E+00 0.957E+02 0.503E+01   -.242E-01 -.313E+00 0.534E+00   0.155E-03 0.205E-03 -.624E-04
   0.594E-01 -.609E+02 -.228E+01   -.627E-01 0.608E+02 0.231E+01   0.387E-02 0.495E-01 0.197E-01   0.168E-04 -.119E-03 0.113E-03
   0.682E-01 0.715E+02 -.197E+01   -.718E-01 -.714E+02 0.193E+01   0.761E-02 -.650E-01 -.150E-02   0.210E-04 0.272E-03 -.107E-03
   0.137E-01 -.614E+02 -.181E+00   -.261E-01 0.614E+02 0.149E+00   0.102E-01 0.562E-01 -.215E-01   0.274E-04 -.105E-03 0.605E-05
   0.441E-01 0.707E+02 -.246E+01   -.549E-01 -.706E+02 0.250E+01   0.117E-01 -.924E-01 -.192E-02   0.144E-04 0.302E-03 0.173E-04
   -.126E+03 -.742E+02 0.165E+02   0.127E+03 0.741E+02 -.166E+02   -.845E+00 0.225E-01 0.516E-01   -.359E-02 0.806E-03 0.188E-02
   -.284E+02 0.527E+03 0.710E+02   0.527E+02 -.548E+03 -.776E+02   -.242E+02 0.208E+02 0.664E+01   0.446E-02 -.692E-02 -.978E-02
   -.272E+02 0.545E+03 -.462E+02   0.514E+02 -.566E+03 0.526E+02   -.243E+02 0.208E+02 -.646E+01   0.458E-02 0.267E-02 0.454E-02
   -.297E+02 0.500E+03 0.391E+02   0.540E+02 -.520E+03 -.457E+02   -.243E+02 0.208E+02 0.650E+01   0.255E-02 -.419E-02 -.241E-02
   -.274E+02 0.512E+03 -.292E+02   0.515E+02 -.533E+03 0.357E+02   -.241E+02 0.208E+02 -.649E+01   -.848E-03 0.104E-02 -.112E-02
   -.275E+02 0.540E+03 0.340E+02   0.516E+02 -.560E+03 -.405E+02   -.242E+02 0.208E+02 0.645E+01   0.929E-03 0.562E-03 0.457E-03
   -.283E+02 0.515E+03 -.677E+02   0.526E+02 -.536E+03 0.743E+02   -.243E+02 0.208E+02 -.655E+01   -.224E-03 -.135E-02 0.140E-02
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   0.425E+02 0.872E+02 -.348E+02   -.479E+02 -.879E+02 0.396E+02   0.537E+01 0.749E+00 -.480E+01   0.123E-03 -.259E-03 -.496E-04
   0.422E+02 0.897E+02 0.360E+02   -.475E+02 -.905E+02 -.408E+02   0.535E+01 0.750E+00 0.479E+01   0.533E-04 0.121E-04 -.199E-03
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   0.420E+02 -.894E+02 -.387E+02   -.474E+02 0.902E+02 0.434E+02   0.538E+01 -.777E+00 -.476E+01   0.154E-03 0.275E-03 -.102E-03
   0.422E+02 -.892E+02 0.255E+02   -.476E+02 0.900E+02 -.302E+02   0.536E+01 -.739E+00 0.477E+01   -.142E-03 0.246E-03 -.824E-04
   0.424E+02 -.933E+02 -.289E+02   -.477E+02 0.941E+02 0.337E+02   0.535E+01 -.743E+00 -.477E+01   0.131E-03 0.115E-04 -.322E-04
   0.430E+02 -.928E+02 0.365E+02   -.483E+02 0.936E+02 -.413E+02   0.537E+01 -.761E+00 0.476E+01   0.118E-03 0.459E-04 0.144E-03
   0.443E+02 -.805E+02 -.293E+02   -.496E+02 0.813E+02 0.341E+02   0.536E+01 -.720E+00 -.478E+01   -.156E-03 -.866E-04 0.226E-03
   0.438E+02 -.834E+02 0.335E+02   -.492E+02 0.841E+02 -.383E+02   0.538E+01 -.782E+00 0.476E+01   0.331E-03 0.162E-03 0.420E-03
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   -.237E+02 -.420E+02 0.125E+01   0.261E+02 0.464E+02 -.351E+01   -.246E+01 -.444E+01 0.227E+01   -.222E-03 -.441E-03 0.775E-03
   0.637E+02 -.190E+02 -.213E+02   -.690E+02 0.199E+02 0.212E+02   0.529E+01 -.881E+00 0.523E-01   0.466E-03 0.149E-03 0.951E-03
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   -.129E+02 -.269E+02 -.774E+02   0.144E+02 0.265E+02 0.825E+02   -.151E+01 0.405E+00 -.519E+01   -.405E-04 0.429E-03 0.197E-03
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   -.152E+02 0.274E+01 0.618E+01   0.171E+02 -.730E+01 -.875E+01   -.189E+01 0.456E+01 0.257E+01   -.182E-03 0.201E-03 0.851E-03
   -.252E+02 -.381E+02 -.339E+01   0.281E+02 0.424E+02 0.553E+01   -.291E+01 -.423E+01 -.214E+01   -.491E-04 -.219E-03 -.256E-03
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   0.641E+02 -.159E+02 0.389E+01   -.693E+02 0.167E+02 -.270E+01   0.518E+01 -.826E+00 -.119E+01   0.248E-03 0.173E-03 -.506E-03
   0.669E+02 -.239E+02 0.705E+01   -.722E+02 0.237E+02 -.589E+01   0.526E+01 0.202E+00 -.115E+01   0.648E-04 -.166E-03 -.472E-03
   0.930E+00 -.261E+02 0.813E+02   -.471E+00 0.261E+02 -.867E+02   -.463E+00 -.586E-01 0.540E+01   0.210E-03 0.165E-03 -.872E-04
   -.162E+02 0.514E+01 0.423E+01   0.185E+02 -.991E+01 -.250E+01   -.227E+01 0.477E+01 -.173E+01   -.160E-03 0.145E-03 -.313E-03
   -.390E+02 -.274E+02 0.362E+01   0.408E+02 0.298E+02 -.371E+01   -.181E+01 -.244E+01 0.926E-01   -.595E-03 0.635E-03 0.562E-03
   -.346E+02 -.117E+02 0.652E+01   0.361E+02 0.903E+01 -.681E+01   -.145E+01 0.265E+01 0.286E+00   -.579E-03 -.499E-04 0.634E-03
   -.646E+02 -.996E+02 -.480E+02   0.750E+02 0.990E+02 0.432E+02   -.105E+02 0.547E+00 0.479E+01   -.742E-02 0.165E-02 0.534E-02
   -.579E+02 -.871E+02 0.606E+02   0.688E+02 0.862E+02 -.579E+02   -.109E+02 0.910E+00 -.266E+01   -.714E-02 0.102E-03 0.295E-02
   0.282E+02 -.115E+03 -.128E+03   -.293E+02 0.118E+03 0.129E+03   0.109E+01 -.278E+01 -.190E+01   0.458E-03 -.100E-02 0.195E-02
   0.455E+02 -.489E+02 -.115E+03   -.470E+02 0.461E+02 0.117E+03   0.146E+01 0.279E+01 -.168E+01   -.602E-04 0.276E-02 0.323E-02
   0.450E+02 -.107E+03 0.104E+03   -.465E+02 0.109E+03 -.105E+03   0.144E+01 -.294E+01 0.137E+01   0.491E-03 -.978E-03 -.556E-03
   0.633E+02 -.412E+02 0.119E+03   -.651E+02 0.386E+02 -.120E+03   0.183E+01 0.261E+01 0.161E+01   0.708E-03 0.176E-02 -.539E-03
 -----------------------------------------------------------------------------------------------
   0.465E+03 -.350E+00 -.158E+01   -.568E-13 -.981E-12 0.284E-12   -.465E+03 0.465E+00 0.167E+01   0.101E-01 0.197E-01 0.239E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     10.46111      4.41792         0.002069     -0.002686      0.032636
      0.00000     12.39458      3.05075         0.000311      0.014011     -0.033469
      1.93346     10.46111      5.78509         0.001416     -0.013163     -0.037062
      1.93346     12.39458      1.68358         0.000724      0.016852      0.032889
      0.03011     18.24493      4.40645        -0.001023      0.004002      0.000446
      0.03586      4.60635      3.05919        -0.003177      0.000101      0.004663
      1.96334     18.24451      5.79417        -0.000522      0.001119      0.001763
      1.96913      4.60690      1.67257         0.000948     -0.001637     -0.006525
      0.00916      6.58709      4.40421         0.005151     -0.007568      0.000159
     -0.00002     16.26622      3.06256         0.000338      0.003568     -0.001668
      1.94370      6.58757      5.79635        -0.001360      0.004079      0.000279
      1.93329     16.26756      1.67011         0.004023     -0.004730     -0.001094
      0.00000     14.32804      4.41792        -0.001715     -0.018130      0.036643
      0.00000      8.52765      3.05075         0.005400      0.024554     -0.041538
      1.93346     14.32804      5.78509        -0.001037     -0.026241     -0.044526
      1.93346      8.52765      1.68358         0.002710      0.022340      0.037497
      0.00000     10.46111      9.88659         0.002348     -0.014791      0.032483
      0.00000     12.39458      8.51942         0.001233      0.014133     -0.030776
      1.93346     10.46111     11.25376         0.001140     -0.015759     -0.029726
      1.93346     12.39458      7.15225         0.000183      0.016089      0.033266
      0.02811     18.24351      9.87700        -0.000621      0.000967      0.000775
      0.03823      4.60873      8.52732         0.000759     -0.008300      0.006528
      1.96225     18.24320     11.26321        -0.005803     -0.000187      0.003996
      1.97083      4.60832      7.13944         0.000565     -0.001887     -0.007145
      0.00425      6.58696      9.87194        -0.000349     -0.001907      0.000949
      0.00077     16.26697      8.53182        -0.000337     -0.006000     -0.002620
      1.93770      6.58682     11.26483         0.000633     -0.002518      0.005883
      1.93499     16.26674      7.13988        -0.005390     -0.002105      0.000344
      0.00000     14.32804      9.88659        -0.002672     -0.024386      0.040939
      0.00000      8.52765      8.51942         0.000991      0.019675     -0.037550
      1.93346     14.32804     11.25376         0.000779     -0.025417     -0.035783
      1.93346      8.52765      7.15225         0.006994      0.024378      0.033845
      0.00000     10.46111     15.35526         0.001061     -0.013088      0.039681
      0.00000     12.39458     13.98809         0.000628      0.017841     -0.034751
      1.93346     10.46111      0.31642         0.002609     -0.005761     -0.040412
      1.93346     12.39458     12.62092         0.000701      0.012355      0.038985
      0.02804     18.24420     15.34309         0.001374      0.001151     -0.000399
      0.03619      4.61104     13.99805         0.001315     -0.001743      0.004102
      1.96169     18.24608      0.32506        -0.001301     -0.004610      0.003055
      1.96984      4.60792     12.61009         0.003521     -0.000189     -0.007232
      0.00488      6.58850     15.34408         0.002992     -0.003697      0.002330
      0.00265     16.26587     14.00101        -0.003892     -0.003974      0.000258
      1.93928      6.58710      0.32947        -0.002451      0.001942      0.001507
      1.93669     16.26653     12.60936        -0.007816     -0.006479     -0.007070
      0.00000     14.32804     15.35526        -0.000018     -0.034620      0.052517
      0.00000      8.52765     13.98809         0.001505      0.024876     -0.037365
      1.93346     14.32804      0.31642        -0.002299     -0.016278     -0.052558
      1.93346      8.52765     12.62092         0.002645      0.005708      0.042583
      3.86693     10.46111      4.41792         0.001592     -0.003098      0.033000
      3.86693     12.39458      3.05075         0.000244      0.014322     -0.033850
      5.80039     10.46111      5.78509         0.001563     -0.013005     -0.038396
      5.80039     12.39458      1.68358         0.000896      0.016748      0.033010
      3.89645     18.24641      4.40534        -0.002576     -0.004299      0.006997
      3.90261      4.60619      3.06120        -0.004271     -0.001189     -0.000972
      5.83027     18.24691      5.79295        -0.003342      0.000096      0.002484
      5.83499      4.60657      1.67369         0.000055     -0.003641     -0.012551
      3.87743      6.58658      4.40362        -0.000930      0.007728      0.003371
      3.86730     16.26685      3.06268        -0.001261      0.000380     -0.004544
      5.80969      6.58758      5.79799         0.005503      0.000144     -0.008339
      5.80061     16.26708      1.66968        -0.000758     -0.004197      0.005148
      3.86693     14.32804      4.41792        -0.001884     -0.014690      0.035490
      3.86693      8.52765      3.05075         0.007365      0.025515     -0.040676
      5.80039     14.32804      5.78509        -0.000780     -0.022191     -0.046513
      5.80039      8.52765      1.68358         0.000050      0.028970      0.041952
      3.86693     10.46111      9.88659         0.002449     -0.016197      0.033282
      3.86693     12.39458      8.51942         0.000696      0.013503     -0.030233
      5.80039     10.46111     11.25376         0.001251     -0.015853     -0.030072
      5.80039     12.39458      7.15225         0.000047      0.016920      0.035416
      3.89524     18.24213      9.87618        -0.001851     -0.001701     -0.000772
      3.90503      4.60520      8.52651        -0.005683     -0.001218      0.006125
      5.82848     18.24319     11.26263        -0.005836     -0.003662      0.005483
      5.83887      4.60759      7.13988        -0.001344      0.002537     -0.007552
      3.87120      6.58509      9.87092        -0.002245     -0.000470      0.001432
      3.86875     16.26589      8.53167        -0.007142     -0.006105     -0.000486
      5.80439      6.58717     11.26484         0.000142      0.001891      0.002210
      5.80145     16.26826      7.13837         0.001670     -0.004530      0.004382
      3.86693     14.32804      9.88659        -0.000171     -0.031421      0.041829
      3.86693      8.52765      8.51942         0.000735      0.013066     -0.035118
      5.80039     14.32804     11.25376        -0.000726     -0.026584     -0.037663
      5.80039      8.52765      7.15225         0.005180      0.030149      0.038565
      3.86693     10.46111     15.35526         0.000951     -0.013782      0.041055
      3.86693     12.39458     13.98809         0.000463      0.018067     -0.035942
      5.80039     10.46111      0.31642         0.002870     -0.006315     -0.041182
      5.80039     12.39458     12.62092         0.000983      0.013064      0.040073
      3.89584     18.24575     15.34516         0.000277     -0.007174     -0.003173
      3.90408      4.61021     13.99510        -0.002815      0.000756      0.007282
      5.82984     18.24557      0.32603        -0.004486     -0.005126      0.000781
      5.83826      4.60904     12.60934        -0.001020     -0.003119     -0.009464
      3.87316      6.58755     15.34272        -0.001812     -0.003702      0.000565
      3.87004     16.26667     14.00174        -0.005133      0.001558      0.001115
      5.80513      6.58683      0.33154         0.002566      0.004128     -0.007746
      5.80293     16.26678     12.60883        -0.003009     -0.005230     -0.000406
      3.86693     14.32804     15.35526         0.000637     -0.031831      0.053235
      3.86693      8.52765     13.98809         0.004048      0.024436     -0.038971
      5.80039     14.32804      0.31642        -0.002129     -0.020938     -0.055072
      5.80039      8.52765     12.62092         0.000905      0.009605      0.043040
      7.51876     24.89514      8.56811        -0.003173     -0.020274     -0.022813
      0.11800      3.29935      4.13269         0.025557      0.011990     -0.012853
      2.05155      3.30467      0.59342         0.009908      0.003851      0.004878
      0.12025      3.30600      9.60629         0.011544      0.006894     -0.013963
      2.04838      3.30678      6.05903         0.003521      0.001309     -0.005221
      0.11616      3.30898     15.07761         0.008870      0.000013     -0.007605
      2.05203      3.30300     11.53439         0.001673      0.003835     -0.000492
      3.98510      3.30314      4.13951         0.002154      0.004542     -0.005306
      5.91590      3.30550      0.59248         0.010548      0.011094      0.016541
      3.98608      3.30135      9.60432         0.013022      0.009439     -0.012555
      5.91975      3.30889      6.05646        -0.000298      0.003694      0.008766
      3.98577      3.30587     15.07206        -0.002057      0.001974      0.004757
      5.92170      3.30563     11.53128         0.004366      0.005261      0.009890
      0.10863     19.54799      3.32831         0.006512     -0.003507     -0.002303
      2.04310     19.54695      6.87256        -0.000446      0.007111      0.010615
      0.10678     19.55036      8.80279         0.009663     -0.000580      0.003660
      2.04347     19.54675     12.34036        -0.005974      0.003527      0.008978
      0.10594     19.54346     14.26058         0.000349      0.006800     -0.007051
      2.03931     19.54845      1.40363        -0.004066      0.002717      0.015724
      3.97383     19.54891      3.32672        -0.006132      0.001536     -0.012326
      5.90938     19.55124      6.87055        -0.007632      0.003163      0.012821
      3.97787     19.54508      8.79812        -0.007192      0.004682     -0.014092
      5.90815     19.54998     12.33698        -0.004824      0.006183      0.009816
      3.97530     19.54743     14.26587        -0.001762      0.003889     -0.013890
      5.90915     19.54652      1.40626        -0.004905      0.005815      0.008264
      7.09635      3.22338      4.78550        -0.024338      0.002054      0.017566
      1.29518      3.22987     -0.05950        -0.011103      0.001399     -0.003980
      7.09804      3.23238     10.25929        -0.015091     -0.000674      0.008639
      1.29289      3.23281      5.40430        -0.001456      0.000014      0.007279
      7.09351      3.23455     15.73067        -0.007429     -0.001989      0.001651
      1.29629      3.22851     10.88073        -0.001931      0.000033     -0.000867
      3.22751      3.22624      4.79107        -0.004911      0.002265      0.002752
      5.16006      3.23328     -0.06127        -0.011408     -0.005885     -0.008213
      3.22905      3.22481     10.25533        -0.009936      0.002018      0.009864
      5.16181      3.23539      5.40437        -0.003399     -0.002663     -0.000312
      3.22859      3.22961     15.72380        -0.001833     -0.000348      0.001267
      5.16400      3.22692     10.88090        -0.007691      0.003919     -0.006861
      7.08509     19.62196      2.67594        -0.004062     -0.000949      0.000188
      1.28518     19.62586      7.52274         0.002384      0.000628     -0.002036
      7.08531     19.62386      8.14936        -0.010886     -0.001790     -0.010816
      1.28436     19.62438     12.99039         0.006757     -0.006383     -0.005368
      7.08247     19.61596     13.60761         0.003913      0.002447      0.005673
      1.28211     19.62153      2.05713         0.010391     -0.000575     -0.011984
      3.21496     19.62454      2.67560         0.014025     -0.004555      0.008875
      5.15209     19.62119      7.52384         0.005504      0.001065     -0.004688
      3.21908     19.62344      8.14771         0.008729     -0.001711      0.006510
      5.15079     19.62627     12.98907         0.004416     -0.004152     -0.004999
      3.21696     19.62150     13.61452         0.005612     -0.000582      0.000117
      5.15058     19.62175      2.05776         0.006860     -0.002713     -0.009727
      6.97560     26.96887     10.40213        -0.004770     -0.009855      0.003651
      5.39244     26.27394     10.85349         0.012073     -0.007209     -0.000958
      6.80234     26.05881     11.92591        -0.001200      0.000313     -0.003955
      6.63659     23.59999     11.83993         0.000165     -0.004919     -0.008561
      5.22059     23.64083     10.75535         0.006562      0.001715     -0.000276
      6.70567     22.78131     10.25735         0.002453     -0.003285     -0.002337
      6.60376     27.12504      7.10602        -0.006573     -0.005160     -0.005293
      6.12146     26.36016      5.56939        -0.003617      0.003473     -0.009156
      4.95587     26.46126      6.91589        -0.003558     -0.005666      0.004580
      4.77279     23.83970      6.80198        -0.011268      0.005326      0.008226
      5.94811     23.89559      5.46183        -0.004048     -0.003916     -0.007462
      6.31073     22.93903      6.92091        -0.001298      0.000709     -0.000615
      0.65535     26.10785      8.52561         0.003297      0.001296      0.000135
      0.47761     23.57861      8.42847        -0.003979      0.007271     -0.001865
      6.86769     24.87903     10.17346        -0.004905     -0.003253      0.014916
      6.52207     25.02194      7.15533        -0.004857     -0.002983      0.008828
      6.48756     26.09805     10.86588        -0.012399      0.000651     -0.002557
      6.32887     23.67355     10.77944        -0.006530      0.013431      0.006870
      6.02416     26.29747      6.66958         0.012834     -0.000379      0.007908
      5.85457     23.87472      6.56400         0.022057      0.012408      0.003787
 -----------------------------------------------------------------------------------
    total drift:                               -0.004965      0.134395      0.115148


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  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -902.8114862602 eV

  energy  without entropy=     -902.8999195288  energy(sigma->0) =     -902.84096402
 
 d Force = 0.2819428E-04[ 0.669E-05, 0.497E-04]  d Energy = 0.2279587E-04 0.540E-05
 d Force =-0.1833789E+01[-0.183E+01,-0.183E+01]  d Ewald  =-0.1833789E+01 0.316E-06


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